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 2dzo_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNYPLHQACM ENEFFKVQEL LHSKPSLLLQ KDQDGRIPLH WSVSFQAHEI DATA SEQUENCE TSFLLSKMEN VNLDDYPDDS GWTPFHIACS VGNLEVVKSL YDRPLKPDLN DATA SEQUENCE KITNQGVTCL HLAVGKKWFE VSQFLIENGA SVRIKDKFNQ IPLHRAASVG DATA SEQUENCE SLKLIELLCG LGKSAVNWQD KQGWTPLFHA LAEGHGDAAV LLVEKYGAEY DATA SEQUENCE DLVDNKGAKA EDVALNEQVK KFFLNNV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.049 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 N N 0.716 119.388 118.700 -0.047 0.000 2.112 3 N HA -0.132 4.608 4.740 0.001 0.000 0.200 3 N C -0.404 174.826 175.510 -0.467 0.000 1.011 3 N CA 2.038 54.995 53.050 -0.156 0.000 0.891 3 N CB -0.172 38.365 38.487 0.083 0.000 1.060 3 N HN 0.468 nan 8.380 nan 0.000 0.478 4 Y N -1.837 118.457 120.300 -0.010 0.000 2.373 4 Y HA 0.284 4.835 4.550 0.001 0.000 0.327 4 Y C -1.804 174.147 175.900 0.085 0.000 1.036 4 Y CA -1.720 56.401 58.100 0.035 0.000 1.265 4 Y CB 2.117 40.499 38.460 -0.130 0.000 1.108 4 Y HN 0.019 nan 8.280 nan 0.000 0.471 5 P HA -0.103 nan 4.420 nan 0.000 0.217 5 P C 1.659 179.054 177.300 0.159 0.000 1.153 5 P CA 0.672 63.849 63.100 0.129 0.000 0.843 5 P CB 0.825 32.571 31.700 0.076 0.000 0.794 6 L N 0.558 121.899 121.223 0.196 0.000 2.042 6 L HA -0.161 4.180 4.340 0.001 0.000 0.210 6 L C 2.402 179.326 176.870 0.090 0.000 1.076 6 L CA 2.121 57.028 54.840 0.112 0.000 0.749 6 L CB -1.797 40.286 42.059 0.041 0.000 0.893 6 L HN -0.042 nan 8.230 nan 0.000 0.432 7 H N -1.186 117.965 119.070 0.134 0.000 2.422 7 H HA -0.116 4.441 4.556 0.001 0.000 0.298 7 H C 2.180 177.474 175.328 -0.056 0.000 1.098 7 H CA 1.555 57.670 56.048 0.112 0.000 1.315 7 H CB -0.125 29.697 29.762 0.100 0.000 1.382 7 H HN 0.401 nan 8.280 nan 0.000 0.523 8 Q N 0.257 120.090 119.800 0.056 0.000 2.123 8 Q HA 0.090 4.430 4.340 0.001 0.000 0.199 8 Q C 2.524 178.517 176.000 -0.011 0.000 0.966 8 Q CA 1.008 56.780 55.803 -0.052 0.000 0.845 8 Q CB -0.529 28.186 28.738 -0.037 0.000 0.907 8 Q HN 0.525 nan 8.270 nan 0.000 0.439 9 A N -0.058 122.788 122.820 0.043 0.000 2.194 9 A HA -0.174 4.147 4.320 0.001 0.000 0.220 9 A C 2.080 179.699 177.584 0.058 0.000 1.162 9 A CA 1.435 53.506 52.037 0.058 0.000 0.674 9 A CB -0.547 18.502 19.000 0.082 0.000 0.789 9 A HN 0.462 nan 8.150 nan 0.000 0.470 10 C N -2.469 116.873 119.300 0.070 0.000 2.406 10 C HA 0.234 4.694 4.460 0.001 0.000 0.343 10 C C 2.597 177.669 174.990 0.137 0.000 1.397 10 C CA 0.525 59.622 59.018 0.131 0.000 2.069 10 C CB -1.040 26.835 27.740 0.225 0.000 2.374 10 C HN 0.615 nan 8.230 nan 0.000 0.545 11 M N 1.874 121.502 119.600 0.046 0.000 2.073 11 M HA -0.168 4.313 4.480 0.001 0.000 0.258 11 M C 1.046 177.078 176.300 -0.447 0.000 1.070 11 M CA 1.818 56.989 55.300 -0.216 0.000 1.103 11 M CB -0.669 31.687 32.600 -0.406 0.000 1.321 11 M HN 0.565 nan 8.290 nan 0.000 0.405 12 E N 0.971 121.024 120.200 -0.244 0.000 2.282 12 E HA 0.173 4.524 4.350 0.001 0.000 0.247 12 E C -0.456 176.106 176.600 -0.063 0.000 1.113 12 E CA -0.464 55.827 56.400 -0.182 0.000 1.095 12 E CB -0.693 28.924 29.700 -0.138 0.000 1.328 12 E HN 0.203 nan 8.360 nan 0.000 0.463 13 N N 2.765 121.446 118.700 -0.031 0.000 1.960 13 N HA -0.225 4.515 4.740 0.001 0.000 0.295 13 N C -0.964 174.586 175.510 0.066 0.000 1.364 13 N CA 0.820 53.896 53.050 0.042 0.000 0.887 13 N CB 0.149 38.677 38.487 0.068 0.000 1.226 13 N HN 0.555 nan 8.380 nan 0.000 0.492 14 E N 3.795 124.051 120.200 0.093 0.000 3.284 14 E HA 0.089 4.439 4.350 0.001 0.000 0.277 14 E C 0.074 176.800 176.600 0.211 0.000 1.218 14 E CA -0.376 56.110 56.400 0.142 0.000 0.925 14 E CB -0.137 29.627 29.700 0.106 0.000 1.409 14 E HN 0.616 nan 8.360 nan 0.000 0.388 15 F N 1.252 121.203 119.950 0.002 0.000 2.053 15 F HA -0.301 4.226 4.527 0.001 0.000 0.295 15 F C 0.636 176.332 175.800 -0.174 0.000 1.102 15 F CA 1.107 59.029 58.000 -0.130 0.000 1.225 15 F CB 0.103 38.942 39.000 -0.269 0.000 0.961 15 F HN 0.290 nan 8.300 nan 0.000 0.495 16 F N 1.986 122.049 119.950 0.189 0.000 2.604 16 F HA 0.142 4.669 4.527 0.001 0.000 0.337 16 F C 0.777 176.631 175.800 0.089 0.000 1.294 16 F CA 0.694 58.719 58.000 0.042 0.000 1.066 16 F CB 0.147 39.113 39.000 -0.057 0.000 1.391 16 F HN 0.051 nan 8.300 nan 0.000 0.652 17 K N -0.169 120.374 120.400 0.238 0.000 1.130 17 K HA -0.024 4.296 4.320 0.001 0.000 0.075 17 K C 0.433 177.134 176.600 0.168 0.000 2.356 17 K CA 0.707 57.101 56.287 0.178 0.000 0.970 17 K CB -0.735 31.853 32.500 0.147 0.000 2.609 17 K HN 0.191 nan 8.250 nan 0.000 0.319 18 V N 2.483 122.518 119.914 0.203 0.000 2.261 18 V HA -0.148 3.972 4.120 0.001 0.000 0.235 18 V C 1.910 178.169 176.094 0.275 0.000 1.044 18 V CA 1.957 64.382 62.300 0.209 0.000 1.007 18 V CB -0.524 31.415 31.823 0.193 0.000 0.647 18 V HN 0.400 nan 8.190 nan 0.000 0.462 19 Q N 0.018 120.041 119.800 0.371 0.000 2.268 19 Q HA -0.282 4.059 4.340 0.001 0.000 0.210 19 Q C 2.111 178.254 176.000 0.239 0.000 0.988 19 Q CA 1.721 57.750 55.803 0.377 0.000 0.883 19 Q CB -0.367 28.456 28.738 0.142 0.000 0.911 19 Q HN 0.575 nan 8.270 nan 0.000 0.430 20 E N 1.394 121.714 120.200 0.199 0.000 2.031 20 E HA -0.123 4.227 4.350 0.001 0.000 0.193 20 E C 1.924 178.620 176.600 0.159 0.000 0.994 20 E CA 1.007 57.512 56.400 0.174 0.000 0.800 20 E CB -0.040 29.757 29.700 0.162 0.000 0.752 20 E HN 0.426 nan 8.360 nan 0.000 0.447 21 L N 0.601 121.913 121.223 0.148 0.000 2.395 21 L HA -0.092 4.249 4.340 0.001 0.000 0.218 21 L C 2.375 179.319 176.870 0.122 0.000 1.130 21 L CA -0.042 54.870 54.840 0.120 0.000 0.826 21 L CB -0.125 41.997 42.059 0.104 0.000 0.941 21 L HN 0.149 nan 8.230 nan 0.000 0.451 22 L N -0.636 120.677 121.223 0.150 0.000 2.049 22 L HA -0.175 4.165 4.340 0.001 0.000 0.203 22 L C 2.338 179.312 176.870 0.173 0.000 1.074 22 L CA 1.879 56.794 54.840 0.126 0.000 0.749 22 L CB -1.158 40.969 42.059 0.114 0.000 0.907 22 L HN 0.355 nan 8.230 nan 0.000 0.439 23 H N -1.709 117.419 119.070 0.096 0.000 2.524 23 H HA -0.080 4.477 4.556 0.001 0.000 0.282 23 H C 2.176 177.538 175.328 0.057 0.000 1.016 23 H CA 0.725 56.818 56.048 0.075 0.000 1.270 23 H CB 0.675 30.489 29.762 0.087 0.000 1.394 23 H HN 0.178 nan 8.280 nan 0.000 0.568 24 S N 0.235 116.036 115.700 0.168 0.000 2.522 24 S HA -0.038 4.433 4.470 0.001 0.000 0.227 24 S C -0.035 174.606 174.600 0.069 0.000 0.986 24 S CA 0.359 58.611 58.200 0.087 0.000 0.929 24 S CB 0.059 63.307 63.200 0.080 0.000 0.769 24 S HN 0.589 nan 8.310 nan 0.000 0.529 25 K N -0.913 119.540 120.400 0.088 0.000 2.165 25 K HA 0.142 4.462 4.320 0.001 0.000 0.385 25 K C -3.277 173.363 176.600 0.067 0.000 1.630 25 K CA -0.736 55.591 56.287 0.067 0.000 1.165 25 K CB -0.319 32.211 32.500 0.051 0.000 1.401 25 K HN -0.178 nan 8.250 nan 0.000 0.471 26 P HA -0.157 nan 4.420 nan 0.000 0.234 26 P C 1.147 178.459 177.300 0.019 0.000 1.167 26 P CA 1.258 64.379 63.100 0.035 0.000 0.763 26 P CB 0.246 31.966 31.700 0.033 0.000 0.835 27 S N -1.189 114.532 115.700 0.035 0.000 2.465 27 S HA -0.137 4.334 4.470 0.001 0.000 0.241 27 S C 1.629 176.258 174.600 0.048 0.000 1.000 27 S CA 1.020 59.243 58.200 0.039 0.000 0.964 27 S CB -1.169 62.058 63.200 0.046 0.000 0.763 27 S HN -0.005 nan 8.310 nan 0.000 0.512 28 L N 0.555 121.806 121.223 0.046 0.000 2.131 28 L HA 0.252 4.593 4.340 0.001 0.000 0.206 28 L C 2.272 179.145 176.870 0.006 0.000 1.087 28 L CA 0.796 55.672 54.840 0.060 0.000 0.767 28 L CB -1.360 40.738 42.059 0.065 0.000 0.917 28 L HN 0.295 nan 8.230 nan 0.000 0.441 29 L N -0.630 120.570 121.223 -0.038 0.000 2.113 29 L HA -0.270 4.070 4.340 0.001 0.000 0.221 29 L C 1.912 178.713 176.870 -0.115 0.000 1.084 29 L CA 2.010 56.789 54.840 -0.101 0.000 0.787 29 L CB -0.340 41.644 42.059 -0.124 0.000 0.893 29 L HN 0.233 nan 8.230 nan 0.000 0.440 30 L N -1.501 119.684 121.223 -0.064 0.000 2.728 30 L HA 0.171 4.511 4.340 0.001 0.000 0.238 30 L C 0.821 177.737 176.870 0.077 0.000 1.143 30 L CA -0.335 54.466 54.840 -0.064 0.000 0.937 30 L CB 0.017 42.045 42.059 -0.052 0.000 1.225 30 L HN 0.336 nan 8.230 nan 0.000 0.507 31 Q N 2.192 122.070 119.800 0.130 0.000 2.361 31 Q HA 0.072 4.413 4.340 0.001 0.000 0.276 31 Q C -0.610 175.614 176.000 0.374 0.000 1.022 31 Q CA 0.406 56.363 55.803 0.257 0.000 0.898 31 Q CB 0.748 29.682 28.738 0.326 0.000 1.246 31 Q HN 0.152 nan 8.270 nan 0.000 0.410 32 K N 3.714 124.304 120.400 0.318 0.000 2.265 32 K HA 0.172 4.493 4.320 0.001 0.000 0.267 32 K C -0.729 175.860 176.600 -0.019 0.000 0.994 32 K CA -0.860 55.570 56.287 0.239 0.000 0.860 32 K CB 0.994 33.596 32.500 0.170 0.000 1.099 32 K HN 0.692 nan 8.250 nan 0.000 0.448 33 D N 2.071 122.251 120.400 -0.366 0.000 2.393 33 D HA -0.139 4.501 4.640 0.001 0.000 0.246 33 D C 1.069 176.969 176.300 -0.667 0.000 1.275 33 D CA -0.248 53.047 54.000 -1.175 0.000 0.979 33 D CB 0.578 40.730 40.800 -1.080 0.000 1.101 33 D HN 0.471 nan 8.370 nan 0.000 0.505 34 Q N -0.514 118.870 119.800 -0.694 0.000 2.585 34 Q HA -0.196 4.144 4.340 0.001 0.000 0.219 34 Q C -0.378 175.540 176.000 -0.138 0.000 0.984 34 Q CA 1.360 57.011 55.803 -0.253 0.000 0.915 34 Q CB -0.400 28.258 28.738 -0.133 0.000 0.967 34 Q HN 0.546 nan 8.270 nan 0.000 0.530 35 D N -0.570 119.744 120.400 -0.143 0.000 2.500 35 D HA 0.177 4.817 4.640 0.001 0.000 0.217 35 D C 0.487 176.721 176.300 -0.110 0.000 1.159 35 D CA 0.577 54.520 54.000 -0.095 0.000 0.828 35 D CB 0.949 41.711 40.800 -0.064 0.000 1.039 35 D HN 0.456 nan 8.370 nan 0.000 0.512 36 G N 2.236 110.979 108.800 -0.095 0.000 2.132 36 G HA2 -0.273 3.688 3.960 0.001 0.000 0.234 36 G HA3 -0.273 3.688 3.960 0.001 0.000 0.234 36 G C 0.205 175.074 174.900 -0.052 0.000 0.989 36 G CA -0.329 44.747 45.100 -0.039 0.000 0.676 36 G HN 0.188 nan 8.290 nan 0.000 0.522 37 R N 0.139 120.579 120.500 -0.101 0.000 2.368 37 R HA 0.645 4.986 4.340 0.001 0.000 0.302 37 R C 1.223 177.738 176.300 0.358 0.000 1.002 37 R CA -0.461 55.551 56.100 -0.147 0.000 0.929 37 R CB 1.145 31.179 30.300 -0.443 0.000 1.073 37 R HN 0.571 nan 8.270 nan 0.000 0.464 38 I N 0.189 121.096 120.570 0.562 0.000 2.970 38 I HA 0.377 4.547 4.170 0.001 0.000 0.310 38 I C -1.883 174.377 176.117 0.238 0.000 1.010 38 I CA -2.619 58.877 61.300 0.326 0.000 1.228 38 I CB 0.926 38.968 38.000 0.070 0.000 1.433 38 I HN 0.298 nan 8.210 nan 0.000 0.573 39 P HA -0.235 nan 4.420 nan 0.000 0.215 39 P C 1.834 179.193 177.300 0.097 0.000 1.163 39 P CA 1.322 64.384 63.100 -0.064 0.000 0.894 39 P CB -0.043 31.533 31.700 -0.207 0.000 0.791 40 L N -1.156 120.048 121.223 -0.032 0.000 2.123 40 L HA -0.288 4.053 4.340 0.001 0.000 0.217 40 L C 2.308 179.141 176.870 -0.062 0.000 1.081 40 L CA 2.047 56.841 54.840 -0.077 0.000 0.772 40 L CB -1.390 40.559 42.059 -0.182 0.000 0.890 40 L HN 0.131 nan 8.230 nan 0.000 0.437 41 H N -1.249 117.781 119.070 -0.066 0.000 2.254 41 H HA -0.249 4.308 4.556 0.001 0.000 0.294 41 H C 2.039 177.239 175.328 -0.214 0.000 1.071 41 H CA 2.813 58.738 56.048 -0.205 0.000 1.228 41 H CB -0.987 28.529 29.762 -0.409 0.000 1.358 41 H HN 0.547 nan 8.280 nan 0.000 0.495 42 W N 1.263 122.691 121.300 0.214 0.000 2.342 42 W HA -0.183 4.478 4.660 0.001 0.000 0.297 42 W C 2.991 179.613 176.519 0.172 0.000 1.213 42 W CA 1.006 58.468 57.345 0.195 0.000 1.251 42 W CB -0.362 29.263 29.460 0.274 0.000 1.136 42 W HN 0.094 nan 8.180 nan 0.000 0.526 43 S N 0.667 116.550 115.700 0.306 0.000 2.359 43 S HA -0.231 4.239 4.470 0.001 0.000 0.223 43 S C 1.833 176.488 174.600 0.092 0.000 1.039 43 S CA 1.854 60.154 58.200 0.167 0.000 1.042 43 S CB -1.085 62.149 63.200 0.057 0.000 0.915 43 S HN 0.104 nan 8.310 nan 0.000 0.439 44 V N 1.565 121.489 119.914 0.017 0.000 2.307 44 V HA -0.154 3.967 4.120 0.001 0.000 0.245 44 V C 2.628 178.682 176.094 -0.067 0.000 1.045 44 V CA 1.858 64.127 62.300 -0.052 0.000 1.024 44 V CB -1.169 30.611 31.823 -0.073 0.000 0.651 44 V HN 0.576 nan 8.190 nan 0.000 0.449 45 S N 0.158 115.804 115.700 -0.091 0.000 2.368 45 S HA -0.214 4.257 4.470 0.001 0.000 0.226 45 S C 1.237 175.636 174.600 -0.336 0.000 1.044 45 S CA 1.965 60.004 58.200 -0.267 0.000 1.062 45 S CB -0.399 62.545 63.200 -0.426 0.000 0.931 45 S HN 0.538 nan 8.310 nan 0.000 0.440 46 F N 2.133 122.157 119.950 0.122 0.000 2.898 46 F HA 0.442 4.969 4.527 0.001 0.000 0.290 46 F C 0.713 176.537 175.800 0.040 0.000 1.195 46 F CA -0.420 57.637 58.000 0.096 0.000 1.387 46 F CB -0.849 38.228 39.000 0.129 0.000 0.976 46 F HN 0.199 nan 8.300 nan 0.000 0.510 47 Q N 0.875 120.714 119.800 0.064 0.000 2.429 47 Q HA -0.211 4.130 4.340 0.001 0.000 0.365 47 Q C 0.097 176.091 176.000 -0.009 0.000 1.384 47 Q CA 0.497 56.266 55.803 -0.056 0.000 1.089 47 Q CB -0.909 27.807 28.738 -0.037 0.000 1.264 47 Q HN 0.502 nan 8.270 nan 0.000 0.342 48 A N 1.041 123.857 122.820 -0.008 0.000 2.786 48 A HA 0.413 4.734 4.320 0.001 0.000 0.346 48 A C 0.157 177.773 177.584 0.055 0.000 1.265 48 A CA -0.659 51.429 52.037 0.085 0.000 0.858 48 A CB 0.140 19.188 19.000 0.080 0.000 1.118 48 A HN 0.559 nan 8.150 nan 0.000 0.482 49 H N 0.853 119.921 119.070 -0.004 0.000 2.426 49 H HA -0.246 4.311 4.556 0.001 0.000 0.298 49 H C 1.843 177.156 175.328 -0.025 0.000 1.107 49 H CA 2.029 58.068 56.048 -0.014 0.000 1.298 49 H CB -0.156 29.600 29.762 -0.010 0.000 1.377 49 H HN 0.842 nan 8.280 nan 0.000 0.519 50 E N 1.085 121.363 120.200 0.131 0.000 2.000 50 E HA -0.171 4.179 4.350 0.001 0.000 0.199 50 E C 1.994 178.477 176.600 -0.195 0.000 1.011 50 E CA 1.655 58.063 56.400 0.013 0.000 0.836 50 E CB -0.537 29.199 29.700 0.060 0.000 0.778 50 E HN 0.418 nan 8.360 nan 0.000 0.462 51 I N 1.613 122.007 120.570 -0.293 0.000 2.454 51 I HA -0.204 3.966 4.170 0.001 0.000 0.254 51 I C 2.433 178.469 176.117 -0.135 0.000 1.156 51 I CA 1.198 62.273 61.300 -0.375 0.000 1.433 51 I CB -0.559 37.297 38.000 -0.241 0.000 1.082 51 I HN 0.235 nan 8.210 nan 0.000 0.432 52 T N 0.371 114.881 114.554 -0.072 0.000 2.614 52 T HA -0.171 4.179 4.350 0.001 0.000 0.263 52 T C 2.137 176.820 174.700 -0.028 0.000 1.055 52 T CA 2.062 64.135 62.100 -0.046 0.000 1.162 52 T CB -0.196 68.647 68.868 -0.041 0.000 0.863 52 T HN 0.318 nan 8.240 nan 0.000 0.414 53 S N 1.035 116.739 115.700 0.007 0.000 2.387 53 S HA -0.120 4.350 4.470 0.001 0.000 0.230 53 S C 1.656 176.292 174.600 0.060 0.000 1.035 53 S CA 1.149 59.369 58.200 0.033 0.000 1.014 53 S CB -0.539 62.698 63.200 0.061 0.000 0.836 53 S HN 0.453 nan 8.310 nan 0.000 0.466 54 F N 2.257 122.125 119.950 -0.137 0.000 2.084 54 F HA 0.020 4.548 4.527 0.001 0.000 0.296 54 F C 1.841 177.566 175.800 -0.126 0.000 1.111 54 F CA 1.057 58.972 58.000 -0.141 0.000 1.224 54 F CB -0.613 38.217 39.000 -0.284 0.000 0.991 54 F HN 0.086 nan 8.300 nan 0.000 0.471 55 L N -0.494 120.602 121.223 -0.212 0.000 2.083 55 L HA -0.234 4.106 4.340 0.001 0.000 0.209 55 L C 2.608 179.337 176.870 -0.234 0.000 1.083 55 L CA 1.009 55.671 54.840 -0.296 0.000 0.752 55 L CB -0.844 41.109 42.059 -0.178 0.000 0.899 55 L HN 0.236 nan 8.230 nan 0.000 0.433 56 L N -0.047 121.089 121.223 -0.145 0.000 1.989 56 L HA -0.245 4.095 4.340 0.001 0.000 0.211 56 L C 2.946 179.748 176.870 -0.114 0.000 1.071 56 L CA 1.871 56.646 54.840 -0.108 0.000 0.749 56 L CB -0.415 41.611 42.059 -0.056 0.000 0.890 56 L HN 0.435 nan 8.230 nan 0.000 0.431 57 S N -0.542 115.097 115.700 -0.103 0.000 2.420 57 S HA -0.243 4.227 4.470 0.001 0.000 0.237 57 S C 1.657 176.178 174.600 -0.132 0.000 1.023 57 S CA 1.291 59.440 58.200 -0.087 0.000 0.991 57 S CB -0.370 62.809 63.200 -0.036 0.000 0.792 57 S HN 0.464 nan 8.310 nan 0.000 0.488 58 K N -0.051 120.221 120.400 -0.213 0.000 2.374 58 K HA 0.349 4.670 4.320 0.001 0.000 0.196 58 K C 1.049 177.553 176.600 -0.160 0.000 1.023 58 K CA 0.174 56.336 56.287 -0.209 0.000 1.103 58 K CB 0.060 32.369 32.500 -0.318 0.000 0.848 58 K HN 0.453 nan 8.250 nan 0.000 0.528 59 M N 0.490 120.000 119.600 -0.149 0.000 2.346 59 M HA 0.099 4.580 4.480 0.001 0.000 0.280 59 M C 0.315 176.564 176.300 -0.086 0.000 1.075 59 M CA 0.134 55.358 55.300 -0.128 0.000 0.989 59 M CB 0.795 33.298 32.600 -0.161 0.000 1.447 59 M HN -0.071 nan 8.290 nan 0.000 0.511 60 E N 2.289 122.444 120.200 -0.075 0.000 2.526 60 E HA -0.100 4.251 4.350 0.001 0.000 0.205 60 E C -0.199 176.375 176.600 -0.043 0.000 1.104 60 E CA 0.706 57.073 56.400 -0.055 0.000 0.899 60 E CB -0.738 28.933 29.700 -0.048 0.000 0.838 60 E HN 0.723 nan 8.360 nan 0.000 0.564 61 N N -1.071 117.606 118.700 -0.038 0.000 2.711 61 N HA 0.313 5.054 4.740 0.001 0.000 0.263 61 N C -0.948 174.561 175.510 -0.002 0.000 1.667 61 N CA -0.329 52.708 53.050 -0.021 0.000 0.785 61 N CB 1.241 39.716 38.487 -0.020 0.000 1.231 61 N HN -0.169 nan 8.380 nan 0.000 0.503 62 V N 0.634 120.554 119.914 0.010 0.000 3.088 62 V HA 0.264 4.385 4.120 0.001 0.000 0.272 62 V C -1.776 174.363 176.094 0.076 0.000 1.611 62 V CA -0.813 61.530 62.300 0.071 0.000 0.990 62 V CB 2.348 34.226 31.823 0.092 0.000 1.234 62 V HN 0.583 nan 8.190 nan 0.000 0.453 63 N N 4.183 122.951 118.700 0.114 0.000 2.426 63 N HA 0.447 5.187 4.740 0.001 0.000 0.275 63 N C 1.014 176.615 175.510 0.151 0.000 1.019 63 N CA -0.397 52.691 53.050 0.064 0.000 0.941 63 N CB 1.729 40.214 38.487 -0.003 0.000 1.123 63 N HN 0.716 nan 8.380 nan 0.000 0.486 64 L N 1.671 122.945 121.223 0.086 0.000 2.081 64 L HA -0.195 4.145 4.340 0.001 0.000 0.212 64 L C 1.182 178.109 176.870 0.095 0.000 1.080 64 L CA 1.071 55.981 54.840 0.116 0.000 0.754 64 L CB -0.270 41.794 42.059 0.009 0.000 0.893 64 L HN 0.464 nan 8.230 nan 0.000 0.433 65 D N 0.295 120.688 120.400 -0.010 0.000 2.228 65 D HA -0.177 4.464 4.640 0.001 0.000 0.203 65 D C 1.391 177.646 176.300 -0.074 0.000 0.988 65 D CA 1.178 55.150 54.000 -0.048 0.000 0.864 65 D CB -0.228 40.527 40.800 -0.075 0.000 0.928 65 D HN 0.393 nan 8.370 nan 0.000 0.469 66 D N -0.737 119.568 120.400 -0.158 0.000 2.324 66 D HA -0.059 4.581 4.640 0.001 0.000 0.235 66 D C -0.165 175.619 176.300 -0.860 0.000 1.095 66 D CA 0.184 53.914 54.000 -0.450 0.000 0.871 66 D CB 0.043 40.524 40.800 -0.531 0.000 0.906 66 D HN 0.339 nan 8.370 nan 0.000 0.522 67 Y N 0.711 121.041 120.300 0.050 0.000 2.511 67 Y HA 0.248 4.799 4.550 0.001 0.000 0.356 67 Y C -2.324 173.706 175.900 0.216 0.000 1.002 67 Y CA -2.187 55.978 58.100 0.109 0.000 1.127 67 Y CB 1.320 39.814 38.460 0.056 0.000 1.137 67 Y HN -0.123 nan 8.280 nan 0.000 0.652 68 P HA 0.162 nan 4.420 nan 0.000 0.297 68 P C -0.482 176.936 177.300 0.198 0.000 1.319 68 P CA -0.312 62.944 63.100 0.261 0.000 0.810 68 P CB 2.015 33.811 31.700 0.160 0.000 0.947 69 D N 2.062 122.549 120.400 0.144 0.000 2.356 69 D HA -0.023 4.617 4.640 0.001 0.000 0.258 69 D C 0.755 177.054 176.300 -0.001 0.000 1.279 69 D CA -0.107 53.853 54.000 -0.068 0.000 1.016 69 D CB -0.268 40.325 40.800 -0.345 0.000 1.107 69 D HN 0.184 nan 8.370 nan 0.000 0.544 70 D N -1.330 119.038 120.400 -0.054 0.000 2.315 70 D HA -0.103 4.538 4.640 0.001 0.000 0.211 70 D C 0.641 176.948 176.300 0.011 0.000 0.977 70 D CA 0.976 54.962 54.000 -0.024 0.000 0.894 70 D CB -0.066 40.705 40.800 -0.048 0.000 0.910 70 D HN 0.247 nan 8.370 nan 0.000 0.490 71 S N -1.353 114.375 115.700 0.047 0.000 2.602 71 S HA 0.358 4.828 4.470 0.001 0.000 0.240 71 S C 1.418 176.195 174.600 0.295 0.000 0.992 71 S CA 0.208 58.502 58.200 0.158 0.000 0.971 71 S CB 1.186 64.452 63.200 0.109 0.000 0.855 71 S HN 0.356 nan 8.310 nan 0.000 0.481 72 G N 1.032 109.949 108.800 0.195 0.000 2.184 72 G HA2 -0.272 3.688 3.960 0.001 0.000 0.264 72 G HA3 -0.272 3.688 3.960 0.001 0.000 0.264 72 G C -0.177 174.869 174.900 0.244 0.000 0.975 72 G CA -0.164 45.029 45.100 0.154 0.000 0.642 72 G HN 0.527 nan 8.290 nan 0.000 0.536 73 W N 2.625 123.964 121.300 0.067 0.000 2.605 73 W HA 0.509 5.170 4.660 0.001 0.000 0.327 73 W C 1.429 178.207 176.519 0.431 0.000 1.332 73 W CA 0.338 57.825 57.345 0.237 0.000 1.403 73 W CB -0.025 29.476 29.460 0.069 0.000 1.452 73 W HN 0.402 nan 8.180 nan 0.000 0.503 74 T N 1.470 116.444 114.554 0.700 0.000 2.754 74 T HA 0.219 4.570 4.350 0.001 0.000 0.286 74 T C -1.646 173.224 174.700 0.282 0.000 0.997 74 T CA -1.524 60.792 62.100 0.360 0.000 0.982 74 T CB 1.351 70.257 68.868 0.063 0.000 1.027 74 T HN 0.083 nan 8.240 nan 0.000 0.529 75 P HA -0.009 nan 4.420 nan 0.000 0.219 75 P C 1.082 178.419 177.300 0.061 0.000 1.146 75 P CA 0.600 63.610 63.100 -0.151 0.000 0.808 75 P CB -0.126 31.383 31.700 -0.318 0.000 0.779 76 F N -0.191 119.703 119.950 -0.094 0.000 2.075 76 F HA -0.229 4.298 4.527 0.001 0.000 0.297 76 F C 2.490 178.258 175.800 -0.053 0.000 1.113 76 F CA 1.710 59.648 58.000 -0.103 0.000 1.218 76 F CB -0.885 38.004 39.000 -0.185 0.000 0.984 76 F HN 0.020 nan 8.300 nan 0.000 0.472 77 H N 0.487 119.623 119.070 0.111 0.000 2.289 77 H HA -0.236 4.320 4.556 0.001 0.000 0.294 77 H C 2.525 177.871 175.328 0.031 0.000 1.095 77 H CA 2.319 58.296 56.048 -0.118 0.000 1.256 77 H CB -1.089 28.454 29.762 -0.365 0.000 1.359 77 H HN 0.314 nan 8.280 nan 0.000 0.487 78 I N 0.628 121.472 120.570 0.457 0.000 2.113 78 I HA -0.342 3.829 4.170 0.001 0.000 0.242 78 I C 2.908 179.103 176.117 0.129 0.000 1.064 78 I CA 1.285 62.821 61.300 0.392 0.000 1.320 78 I CB -0.587 37.535 38.000 0.203 0.000 1.028 78 I HN 0.206 nan 8.210 nan 0.000 0.406 79 A N 0.323 123.125 122.820 -0.030 0.000 1.849 79 A HA -0.303 4.017 4.320 0.001 0.000 0.217 79 A C 2.468 179.955 177.584 -0.162 0.000 1.202 79 A CA 2.307 54.250 52.037 -0.156 0.000 0.629 79 A CB -1.507 17.325 19.000 -0.280 0.000 0.834 79 A HN 0.591 nan 8.150 nan 0.000 0.447 80 C N -0.898 118.240 119.300 -0.270 0.000 2.403 80 C HA -0.074 4.386 4.460 0.001 0.000 0.282 80 C C 3.271 178.324 174.990 0.104 0.000 1.297 80 C CA 1.506 60.432 59.018 -0.154 0.000 1.785 80 C CB -1.374 26.232 27.740 -0.223 0.000 1.963 80 C HN 0.696 nan 8.230 nan 0.000 0.507 81 S N -0.160 115.637 115.700 0.162 0.000 2.436 81 S HA -0.056 4.414 4.470 0.001 0.000 0.228 81 S C 1.704 176.554 174.600 0.417 0.000 1.014 81 S CA 1.244 59.632 58.200 0.313 0.000 0.950 81 S CB -0.000 63.471 63.200 0.453 0.000 0.784 81 S HN 0.456 nan 8.310 nan 0.000 0.504 82 V N 0.302 120.349 119.914 0.222 0.000 2.446 82 V HA 0.257 4.378 4.120 0.001 0.000 0.244 82 V C 1.956 177.967 176.094 -0.138 0.000 1.039 82 V CA 0.967 63.337 62.300 0.117 0.000 1.045 82 V CB -1.138 30.661 31.823 -0.041 0.000 0.681 82 V HN 0.622 nan 8.190 nan 0.000 0.459 83 G N 1.102 109.714 108.800 -0.312 0.000 2.131 83 G HA2 -0.298 3.662 3.960 0.001 0.000 0.223 83 G HA3 -0.298 3.662 3.960 0.001 0.000 0.223 83 G C 0.125 174.648 174.900 -0.629 0.000 0.990 83 G CA 0.223 44.819 45.100 -0.839 0.000 0.671 83 G HN 0.580 nan 8.290 nan 0.000 0.521 84 N N 0.734 119.199 118.700 -0.392 0.000 2.968 84 N HA 0.326 5.066 4.740 0.001 0.000 0.271 84 N C 1.933 177.297 175.510 -0.242 0.000 1.174 84 N CA -0.415 52.462 53.050 -0.289 0.000 1.096 84 N CB -0.009 38.332 38.487 -0.244 0.000 1.403 84 N HN 0.253 nan 8.380 nan 0.000 0.522 85 L N 2.407 123.485 121.223 -0.242 0.000 2.082 85 L HA -0.329 4.011 4.340 0.001 0.000 0.223 85 L C 2.002 178.736 176.870 -0.226 0.000 1.086 85 L CA 1.939 56.634 54.840 -0.242 0.000 0.793 85 L CB -0.513 41.428 42.059 -0.196 0.000 0.896 85 L HN 0.565 nan 8.230 nan 0.000 0.441 86 E N -0.494 119.627 120.200 -0.132 0.000 2.065 86 E HA -0.236 4.115 4.350 0.001 0.000 0.201 86 E C 2.205 178.758 176.600 -0.078 0.000 1.016 86 E CA 2.074 58.441 56.400 -0.054 0.000 0.818 86 E CB -0.672 29.090 29.700 0.103 0.000 0.749 86 E HN 0.529 nan 8.360 nan 0.000 0.453 87 V N 0.804 120.633 119.914 -0.143 0.000 2.343 87 V HA -0.208 3.912 4.120 0.001 0.000 0.247 87 V C 2.620 178.644 176.094 -0.117 0.000 1.051 87 V CA 1.360 63.565 62.300 -0.158 0.000 1.036 87 V CB -0.599 31.081 31.823 -0.239 0.000 0.654 87 V HN 0.050 nan 8.190 nan 0.000 0.451 88 V N -0.321 119.480 119.914 -0.188 0.000 2.295 88 V HA -0.221 3.899 4.120 0.001 0.000 0.246 88 V C 2.646 178.712 176.094 -0.047 0.000 1.049 88 V CA 1.753 63.942 62.300 -0.184 0.000 1.024 88 V CB -0.702 30.933 31.823 -0.313 0.000 0.648 88 V HN 0.461 nan 8.190 nan 0.000 0.447 89 K N 0.215 120.469 120.400 -0.243 0.000 2.032 89 K HA -0.188 4.133 4.320 0.001 0.000 0.209 89 K C 2.499 179.147 176.600 0.080 0.000 1.048 89 K CA 1.871 58.049 56.287 -0.181 0.000 0.927 89 K CB -0.846 31.523 32.500 -0.218 0.000 0.712 89 K HN 0.506 nan 8.250 nan 0.000 0.441 90 S N 1.329 117.049 115.700 0.034 0.000 2.398 90 S HA -0.167 4.304 4.470 0.001 0.000 0.220 90 S C 2.160 176.821 174.600 0.102 0.000 1.038 90 S CA 1.532 59.765 58.200 0.056 0.000 1.080 90 S CB -0.500 62.713 63.200 0.021 0.000 1.039 90 S HN 0.273 nan 8.310 nan 0.000 0.419 91 L N -0.144 121.162 121.223 0.137 0.000 2.043 91 L HA -0.145 4.195 4.340 0.001 0.000 0.212 91 L C 2.589 179.598 176.870 0.232 0.000 1.075 91 L CA 2.215 57.168 54.840 0.188 0.000 0.752 91 L CB -0.890 41.346 42.059 0.295 0.000 0.891 91 L HN 0.505 nan 8.230 nan 0.000 0.432 92 Y N 0.897 121.344 120.300 0.245 0.000 2.145 92 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 92 Y C 1.627 177.580 175.900 0.088 0.000 1.145 92 Y CA 1.265 59.471 58.100 0.177 0.000 1.148 92 Y CB -0.284 38.421 38.460 0.409 0.000 0.981 92 Y HN 0.114 nan 8.280 nan 0.000 0.507 93 D N 2.249 122.642 120.400 -0.012 0.000 2.597 93 D HA 0.073 4.714 4.640 0.001 0.000 0.228 93 D C -0.504 175.726 176.300 -0.117 0.000 1.120 93 D CA 0.304 54.224 54.000 -0.133 0.000 1.083 93 D CB -0.427 40.393 40.800 0.033 0.000 1.116 93 D HN 0.400 nan 8.370 nan 0.000 0.487 94 R N 1.112 121.503 120.500 -0.181 0.000 2.855 94 R HA 0.322 4.662 4.340 0.001 0.000 0.266 94 R C -1.684 174.536 176.300 -0.132 0.000 1.034 94 R CA -1.525 54.504 56.100 -0.119 0.000 0.944 94 R CB 1.043 31.288 30.300 -0.092 0.000 1.219 94 R HN -0.106 nan 8.270 nan 0.000 0.474 95 P HA -0.152 nan 4.420 nan 0.000 0.215 95 P C -0.260 176.982 177.300 -0.095 0.000 1.163 95 P CA 1.352 64.403 63.100 -0.081 0.000 0.894 95 P CB 0.215 31.881 31.700 -0.057 0.000 0.791 96 L N -0.357 120.810 121.223 -0.094 0.000 2.264 96 L HA 0.235 4.576 4.340 0.001 0.000 0.287 96 L C 0.484 177.271 176.870 -0.138 0.000 1.039 96 L CA -0.589 54.193 54.840 -0.097 0.000 0.829 96 L CB 0.940 42.960 42.059 -0.064 0.000 1.211 96 L HN -0.150 nan 8.230 nan 0.000 0.427 97 K N 4.586 124.879 120.400 -0.178 0.000 2.118 97 K HA 0.405 4.726 4.320 0.001 0.000 0.264 97 K C -2.182 174.306 176.600 -0.187 0.000 1.000 97 K CA -1.597 54.544 56.287 -0.244 0.000 0.929 97 K CB 0.814 33.097 32.500 -0.361 0.000 1.021 97 K HN 0.292 nan 8.250 nan 0.000 0.463 98 P HA -0.034 nan 4.420 nan 0.000 0.272 98 P C -0.783 176.369 177.300 -0.247 0.000 1.230 98 P CA -0.141 62.745 63.100 -0.355 0.000 0.788 98 P CB 0.562 31.747 31.700 -0.859 0.000 0.949 99 D N 2.040 122.317 120.400 -0.205 0.000 2.508 99 D HA 0.059 4.700 4.640 0.001 0.000 0.224 99 D C 1.532 177.765 176.300 -0.111 0.000 1.171 99 D CA -0.142 53.785 54.000 -0.120 0.000 1.006 99 D CB -0.629 40.121 40.800 -0.084 0.000 1.073 99 D HN 0.227 nan 8.370 nan 0.000 0.513 100 L N 2.188 123.349 121.223 -0.103 0.000 2.232 100 L HA -0.300 4.040 4.340 0.001 0.000 0.219 100 L C 1.296 178.171 176.870 0.008 0.000 1.086 100 L CA 1.150 55.965 54.840 -0.041 0.000 0.789 100 L CB -0.266 41.762 42.059 -0.052 0.000 0.890 100 L HN 0.381 nan 8.230 nan 0.000 0.441 101 N N -0.554 118.141 118.700 -0.008 0.000 2.280 101 N HA 0.009 4.750 4.740 0.001 0.000 0.192 101 N C 0.447 175.964 175.510 0.012 0.000 1.109 101 N CA 0.176 53.231 53.050 0.008 0.000 0.855 101 N CB 0.181 38.667 38.487 -0.001 0.000 0.974 101 N HN 0.285 nan 8.380 nan 0.000 0.482 102 K N 2.052 122.460 120.400 0.015 0.000 2.484 102 K HA 0.025 4.345 4.320 0.001 0.000 0.280 102 K C 0.346 177.009 176.600 0.105 0.000 1.013 102 K CA -0.033 56.277 56.287 0.038 0.000 1.029 102 K CB 0.394 32.907 32.500 0.021 0.000 0.902 102 K HN 0.151 nan 8.250 nan 0.000 0.481 103 I N 0.749 121.330 120.570 0.017 0.000 2.797 103 I HA 0.330 4.500 4.170 0.001 0.000 0.310 103 I C 0.582 176.601 176.117 -0.164 0.000 0.990 103 I CA -0.849 60.398 61.300 -0.090 0.000 1.228 103 I CB 1.503 39.429 38.000 -0.123 0.000 1.406 103 I HN 0.647 nan 8.210 nan 0.000 0.534 104 T N 0.248 114.570 114.554 -0.386 0.000 2.891 104 T HA 0.265 4.615 4.350 0.001 0.000 0.294 104 T C 0.879 175.489 174.700 -0.151 0.000 1.065 104 T CA -0.213 61.642 62.100 -0.408 0.000 0.936 104 T CB 0.456 68.898 68.868 -0.710 0.000 1.415 104 T HN 0.693 nan 8.240 nan 0.000 0.572 105 N N 0.418 119.098 118.700 -0.034 0.000 2.149 105 N HA -0.076 4.665 4.740 0.001 0.000 0.188 105 N C 1.734 177.228 175.510 -0.026 0.000 1.019 105 N CA 1.168 54.219 53.050 0.001 0.000 0.857 105 N CB -0.517 38.005 38.487 0.058 0.000 0.997 105 N HN 0.542 nan 8.380 nan 0.000 0.426 106 Q N -0.709 119.083 119.800 -0.014 0.000 2.403 106 Q HA 0.328 4.668 4.340 0.001 0.000 0.203 106 Q C 0.449 176.388 176.000 -0.101 0.000 0.932 106 Q CA 0.324 56.112 55.803 -0.025 0.000 0.945 106 Q CB 0.017 28.819 28.738 0.106 0.000 1.045 106 Q HN 0.310 nan 8.270 nan 0.000 0.511 107 G N 0.355 109.076 108.800 -0.131 0.000 2.324 107 G HA2 -0.192 3.769 3.960 0.001 0.000 0.292 107 G HA3 -0.192 3.769 3.960 0.001 0.000 0.292 107 G C 0.031 174.787 174.900 -0.241 0.000 1.079 107 G CA 0.254 45.253 45.100 -0.168 0.000 1.026 107 G HN 0.419 nan 8.290 nan 0.000 0.506 108 V N -2.350 117.379 119.914 -0.308 0.000 2.994 108 V HA 1.013 5.133 4.120 0.001 0.000 0.318 108 V C 0.515 176.342 176.094 -0.446 0.000 1.085 108 V CA 0.078 62.098 62.300 -0.467 0.000 0.998 108 V CB 1.861 33.496 31.823 -0.313 0.000 1.063 108 V HN 1.317 nan 8.190 nan 0.000 0.447 109 T N -2.039 112.254 114.554 -0.436 0.000 2.905 109 T HA 0.365 4.716 4.350 0.001 0.000 0.283 109 T C 0.912 175.605 174.700 -0.011 0.000 1.031 109 T CA 0.128 62.153 62.100 -0.126 0.000 1.002 109 T CB 1.123 69.989 68.868 -0.002 0.000 1.200 109 T HN 0.792 nan 8.240 nan 0.000 0.560 110 C N 0.074 119.433 119.300 0.098 0.000 2.432 110 C HA -0.001 4.459 4.460 0.001 0.000 0.277 110 C C 2.710 177.744 174.990 0.073 0.000 1.249 110 C CA 0.634 59.702 59.018 0.083 0.000 1.725 110 C CB -1.666 26.153 27.740 0.132 0.000 2.028 110 C HN 0.876 nan 8.230 nan 0.000 0.477 111 L N 0.585 121.864 121.223 0.094 0.000 2.051 111 L HA -0.219 4.122 4.340 0.001 0.000 0.214 111 L C 2.291 179.190 176.870 0.049 0.000 1.076 111 L CA 2.143 57.016 54.840 0.056 0.000 0.758 111 L CB -1.012 41.076 42.059 0.049 0.000 0.890 111 L HN 0.416 nan 8.230 nan 0.000 0.433 112 H N -0.933 118.109 119.070 -0.046 0.000 2.256 112 H HA -0.116 4.441 4.556 0.001 0.000 0.299 112 H C 2.179 177.472 175.328 -0.057 0.000 1.071 112 H CA 2.294 58.310 56.048 -0.053 0.000 1.280 112 H CB -0.536 29.192 29.762 -0.056 0.000 1.370 112 H HN 0.262 nan 8.280 nan 0.000 0.490 113 L N -0.184 121.091 121.223 0.086 0.000 1.978 113 L HA -0.322 4.018 4.340 0.001 0.000 0.218 113 L C 2.765 179.637 176.870 0.002 0.000 1.075 113 L CA 1.385 56.245 54.840 0.033 0.000 0.767 113 L CB -0.838 41.219 42.059 -0.004 0.000 0.890 113 L HN 0.374 nan 8.230 nan 0.000 0.434 114 A N -0.201 122.643 122.820 0.041 0.000 1.849 114 A HA -0.219 4.102 4.320 0.001 0.000 0.217 114 A C 2.326 179.873 177.584 -0.062 0.000 1.202 114 A CA 2.434 54.516 52.037 0.075 0.000 0.629 114 A CB -1.166 17.901 19.000 0.113 0.000 0.834 114 A HN 0.201 nan 8.150 nan 0.000 0.447 115 V N 0.032 119.908 119.914 -0.064 0.000 2.231 115 V HA -0.263 3.857 4.120 0.001 0.000 0.248 115 V C 2.874 178.880 176.094 -0.147 0.000 1.054 115 V CA 2.293 64.530 62.300 -0.105 0.000 1.015 115 V CB -1.722 30.025 31.823 -0.127 0.000 0.638 115 V HN 0.684 nan 8.190 nan 0.000 0.444 116 G N -0.522 108.196 108.800 -0.138 0.000 2.503 116 G HA2 -0.295 3.665 3.960 0.001 0.000 0.221 116 G HA3 -0.295 3.665 3.960 0.001 0.000 0.221 116 G C 1.500 176.256 174.900 -0.240 0.000 1.131 116 G CA 0.902 45.916 45.100 -0.144 0.000 0.756 116 G HN 0.507 nan 8.290 nan 0.000 0.572 117 K N 0.239 120.399 120.400 -0.400 0.000 2.505 117 K HA 0.108 4.428 4.320 0.001 0.000 0.192 117 K C 0.490 176.513 176.600 -0.961 0.000 1.025 117 K CA -0.034 55.775 56.287 -0.798 0.000 1.086 117 K CB 0.107 31.887 32.500 -1.199 0.000 0.840 117 K HN 0.235 nan 8.250 nan 0.000 0.514 118 K N -0.394 119.740 120.400 -0.444 0.000 3.069 118 K HA -0.183 4.138 4.320 0.001 0.000 0.267 118 K C -1.151 175.494 176.600 0.075 0.000 1.082 118 K CA 0.741 56.924 56.287 -0.173 0.000 0.782 118 K CB -1.682 30.736 32.500 -0.137 0.000 1.230 118 K HN 0.342 nan 8.250 nan 0.000 0.488 119 W N 0.984 122.311 121.300 0.045 0.000 2.433 119 W HA 0.203 4.863 4.660 0.001 0.000 0.331 119 W C 1.419 177.978 176.519 0.066 0.000 1.110 119 W CA -1.447 55.929 57.345 0.052 0.000 1.450 119 W CB 0.084 29.550 29.460 0.010 0.000 1.348 119 W HN 0.088 nan 8.180 nan 0.000 0.415 120 F N 2.621 122.706 119.950 0.226 0.000 2.009 120 F HA -0.225 4.302 4.527 0.001 0.000 0.293 120 F C 2.032 177.899 175.800 0.111 0.000 1.156 120 F CA 2.137 60.212 58.000 0.125 0.000 1.168 120 F CB -0.160 38.892 39.000 0.087 0.000 0.981 120 F HN 0.227 nan 8.300 nan 0.000 0.475 121 E N 0.236 120.643 120.200 0.345 0.000 2.164 121 E HA -0.271 4.080 4.350 0.001 0.000 0.206 121 E C 2.115 178.758 176.600 0.072 0.000 1.032 121 E CA 2.031 58.550 56.400 0.197 0.000 0.832 121 E CB -1.217 28.580 29.700 0.161 0.000 0.742 121 E HN 0.343 nan 8.360 nan 0.000 0.460 122 V N 0.654 120.606 119.914 0.063 0.000 2.223 122 V HA -0.295 3.825 4.120 0.001 0.000 0.244 122 V C 2.273 178.400 176.094 0.055 0.000 1.045 122 V CA 2.125 64.460 62.300 0.059 0.000 1.000 122 V CB -0.762 31.099 31.823 0.063 0.000 0.635 122 V HN 0.262 nan 8.190 nan 0.000 0.445 123 S N -0.696 114.987 115.700 -0.029 0.000 2.392 123 S HA -0.370 4.100 4.470 0.001 0.000 0.232 123 S C 1.994 176.482 174.600 -0.187 0.000 1.041 123 S CA 2.286 60.413 58.200 -0.120 0.000 1.026 123 S CB -0.400 62.677 63.200 -0.205 0.000 0.845 123 S HN 0.728 nan 8.310 nan 0.000 0.465 124 Q N -0.049 119.587 119.800 -0.274 0.000 2.046 124 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 124 Q C 1.956 177.921 176.000 -0.059 0.000 0.975 124 Q CA 1.487 57.157 55.803 -0.221 0.000 0.836 124 Q CB -0.362 28.246 28.738 -0.217 0.000 0.896 124 Q HN 0.526 nan 8.270 nan 0.000 0.428 125 F N 1.067 120.945 119.950 -0.119 0.000 2.091 125 F HA -0.243 4.284 4.527 0.001 0.000 0.299 125 F C 1.645 177.365 175.800 -0.133 0.000 1.103 125 F CA 1.584 59.525 58.000 -0.099 0.000 1.228 125 F CB -0.287 38.661 39.000 -0.088 0.000 0.984 125 F HN 0.104 nan 8.300 nan 0.000 0.477 126 L N 0.052 121.206 121.223 -0.115 0.000 1.970 126 L HA -0.278 4.063 4.340 0.001 0.000 0.212 126 L C 2.560 179.286 176.870 -0.239 0.000 1.071 126 L CA 1.919 56.643 54.840 -0.194 0.000 0.751 126 L CB -0.859 41.182 42.059 -0.031 0.000 0.889 126 L HN 0.178 nan 8.230 nan 0.000 0.432 127 I N -0.462 120.004 120.570 -0.172 0.000 2.286 127 I HA -0.284 3.887 4.170 0.001 0.000 0.248 127 I C 2.509 178.525 176.117 -0.168 0.000 1.115 127 I CA 1.031 62.242 61.300 -0.149 0.000 1.392 127 I CB -0.255 37.666 38.000 -0.131 0.000 1.065 127 I HN 0.285 nan 8.210 nan 0.000 0.418 128 E N 1.426 121.503 120.200 -0.205 0.000 2.086 128 E HA -0.232 4.118 4.350 0.001 0.000 0.200 128 E C 1.408 177.871 176.600 -0.228 0.000 1.012 128 E CA 1.428 57.710 56.400 -0.197 0.000 0.812 128 E CB -0.048 29.518 29.700 -0.224 0.000 0.743 128 E HN 0.411 nan 8.360 nan 0.000 0.453 129 N N -0.699 117.783 118.700 -0.363 0.000 2.362 129 N HA 0.049 4.790 4.740 0.001 0.000 0.204 129 N C 0.272 175.677 175.510 -0.175 0.000 1.166 129 N CA 0.849 53.724 53.050 -0.293 0.000 0.831 129 N CB 0.963 39.154 38.487 -0.493 0.000 1.008 129 N HN 0.303 nan 8.380 nan 0.000 0.472 130 G N 0.520 109.232 108.800 -0.146 0.000 2.149 130 G HA2 -0.270 3.690 3.960 0.001 0.000 0.235 130 G HA3 -0.270 3.690 3.960 0.001 0.000 0.235 130 G C 0.184 175.035 174.900 -0.081 0.000 1.018 130 G CA 0.047 45.091 45.100 -0.093 0.000 0.728 130 G HN 0.530 nan 8.290 nan 0.000 0.508 131 A N 0.511 123.271 122.820 -0.101 0.000 2.438 131 A HA 0.676 4.997 4.320 0.001 0.000 0.280 131 A C 1.067 178.625 177.584 -0.043 0.000 1.160 131 A CA 1.054 53.053 52.037 -0.063 0.000 0.821 131 A CB 0.281 19.244 19.000 -0.061 0.000 1.101 131 A HN 1.870 nan 8.150 nan 0.000 0.515 132 S N 1.861 117.549 115.700 -0.021 0.000 2.573 132 S HA 0.091 4.561 4.470 0.001 0.000 0.297 132 S C 0.966 175.562 174.600 -0.007 0.000 1.280 132 S CA 0.248 58.441 58.200 -0.010 0.000 1.061 132 S CB 0.252 63.461 63.200 0.014 0.000 0.812 132 S HN 1.767 nan 8.310 nan 0.000 0.500 133 V N 3.429 123.320 119.914 -0.037 0.000 3.342 133 V HA 0.476 4.596 4.120 0.001 0.000 0.322 133 V C 1.072 177.118 176.094 -0.079 0.000 1.370 133 V CA 0.129 62.387 62.300 -0.070 0.000 1.170 133 V CB -0.729 31.019 31.823 -0.125 0.000 1.101 133 V HN 0.853 nan 8.190 nan 0.000 0.442 134 R N -0.417 120.082 120.500 -0.002 0.000 2.419 134 R HA 0.451 4.792 4.340 0.001 0.000 0.235 134 R C -0.057 176.373 176.300 0.217 0.000 0.899 134 R CA -0.424 55.706 56.100 0.050 0.000 1.048 134 R CB 0.413 30.778 30.300 0.109 0.000 1.182 134 R HN 0.412 nan 8.270 nan 0.000 0.544 135 I N 2.929 123.602 120.570 0.172 0.000 2.828 135 I HA -0.136 4.035 4.170 0.001 0.000 0.292 135 I C 0.094 176.328 176.117 0.195 0.000 1.206 135 I CA 0.883 62.273 61.300 0.149 0.000 1.420 135 I CB 0.130 38.168 38.000 0.064 0.000 1.368 135 I HN -0.121 nan 8.210 nan 0.000 0.556 136 K N 5.914 126.398 120.400 0.141 0.000 2.227 136 K HA 0.287 4.608 4.320 0.001 0.000 0.280 136 K C -0.142 176.456 176.600 -0.004 0.000 1.041 136 K CA -0.770 55.586 56.287 0.116 0.000 0.905 136 K CB 0.672 33.224 32.500 0.087 0.000 1.068 136 K HN 0.594 nan 8.250 nan 0.000 0.470 137 D N 1.492 121.886 120.400 -0.010 0.000 2.425 137 D HA 0.011 4.651 4.640 0.001 0.000 0.274 137 D C 0.539 176.757 176.300 -0.136 0.000 1.242 137 D CA -0.394 53.546 54.000 -0.100 0.000 1.060 137 D CB 0.488 41.257 40.800 -0.052 0.000 1.112 137 D HN 0.244 nan 8.370 nan 0.000 0.561 138 K N -1.754 118.486 120.400 -0.266 0.000 2.515 138 K HA 0.045 4.365 4.320 0.001 0.000 0.196 138 K C 0.377 176.512 176.600 -0.774 0.000 1.038 138 K CA 0.640 56.603 56.287 -0.539 0.000 0.967 138 K CB -0.192 31.887 32.500 -0.703 0.000 0.780 138 K HN 0.331 nan 8.250 nan 0.000 0.483 139 F N 0.154 120.079 119.950 -0.042 0.000 2.668 139 F HA 0.226 4.753 4.527 0.001 0.000 0.301 139 F C -0.125 175.641 175.800 -0.057 0.000 1.106 139 F CA -0.540 57.437 58.000 -0.039 0.000 1.289 139 F CB -0.435 38.548 39.000 -0.027 0.000 1.006 139 F HN -0.006 nan 8.300 nan 0.000 0.535 140 N N 1.002 119.700 118.700 -0.003 0.000 2.708 140 N HA -0.244 4.496 4.740 0.001 0.000 0.249 140 N C -0.454 174.982 175.510 -0.122 0.000 1.097 140 N CA 0.334 53.371 53.050 -0.022 0.000 0.710 140 N CB -0.801 37.676 38.487 -0.015 0.000 1.032 140 N HN 0.506 nan 8.380 nan 0.000 0.551 141 Q N 0.610 120.332 119.800 -0.129 0.000 2.282 141 Q HA 0.639 4.980 4.340 0.001 0.000 0.260 141 Q C 0.327 176.296 176.000 -0.052 0.000 0.964 141 Q CA -0.610 54.912 55.803 -0.469 0.000 0.880 141 Q CB 1.941 30.561 28.738 -0.195 0.000 1.286 141 Q HN 0.369 nan 8.270 nan 0.000 0.445 142 I N -1.603 118.910 120.570 -0.096 0.000 3.076 142 I HA 0.485 4.655 4.170 0.001 0.000 0.313 142 I C -2.133 173.769 176.117 -0.357 0.000 1.053 142 I CA -3.078 58.216 61.300 -0.011 0.000 1.048 142 I CB 1.098 39.115 38.000 0.029 0.000 1.264 142 I HN 0.275 nan 8.210 nan 0.000 0.498 143 P HA -0.225 nan 4.420 nan 0.000 0.215 143 P C 1.855 179.000 177.300 -0.259 0.000 1.163 143 P CA 1.345 64.100 63.100 -0.576 0.000 0.894 143 P CB 0.015 31.460 31.700 -0.425 0.000 0.791 144 L N -1.400 119.709 121.223 -0.190 0.000 2.137 144 L HA -0.250 4.090 4.340 0.001 0.000 0.213 144 L C 2.100 178.902 176.870 -0.113 0.000 1.085 144 L CA 2.061 56.812 54.840 -0.148 0.000 0.760 144 L CB -1.257 40.697 42.059 -0.173 0.000 0.893 144 L HN 0.050 nan 8.230 nan 0.000 0.434 145 H N -1.026 117.932 119.070 -0.187 0.000 2.353 145 H HA -0.066 4.490 4.556 0.001 0.000 0.300 145 H C 2.429 177.604 175.328 -0.255 0.000 1.090 145 H CA 1.903 57.815 56.048 -0.227 0.000 1.327 145 H CB 0.028 29.652 29.762 -0.229 0.000 1.383 145 H HN 0.298 nan 8.280 nan 0.000 0.508 146 R N -0.199 120.252 120.500 -0.083 0.000 2.056 146 R HA -0.006 4.334 4.340 0.001 0.000 0.227 146 R C 2.554 178.807 176.300 -0.078 0.000 1.149 146 R CA 0.943 56.991 56.100 -0.087 0.000 0.937 146 R CB -0.406 29.833 30.300 -0.102 0.000 0.835 146 R HN 0.297 nan 8.270 nan 0.000 0.430 147 A N 1.315 124.075 122.820 -0.101 0.000 1.940 147 A HA -0.299 4.022 4.320 0.001 0.000 0.221 147 A C 2.336 179.882 177.584 -0.064 0.000 1.190 147 A CA 2.278 54.262 52.037 -0.088 0.000 0.647 147 A CB -0.957 17.983 19.000 -0.099 0.000 0.821 147 A HN 0.506 nan 8.150 nan 0.000 0.457 148 A N -1.018 121.772 122.820 -0.050 0.000 1.858 148 A HA -0.118 4.203 4.320 0.001 0.000 0.216 148 A C 2.486 180.118 177.584 0.080 0.000 1.190 148 A CA 2.384 54.423 52.037 0.003 0.000 0.617 148 A CB -1.269 17.734 19.000 0.005 0.000 0.827 148 A HN 0.789 nan 8.150 nan 0.000 0.443 149 S N -0.348 115.415 115.700 0.104 0.000 2.381 149 S HA -0.215 4.256 4.470 0.001 0.000 0.230 149 S C 1.942 176.672 174.600 0.217 0.000 1.052 149 S CA 2.676 60.998 58.200 0.204 0.000 1.068 149 S CB -0.862 62.423 63.200 0.142 0.000 0.918 149 S HN 1.141 nan 8.310 nan 0.000 0.448 150 V N -1.693 118.249 119.914 0.046 0.000 3.129 150 V HA 0.435 4.555 4.120 0.001 0.000 0.259 150 V C 1.456 177.294 176.094 -0.427 0.000 1.116 150 V CA 0.793 63.066 62.300 -0.043 0.000 1.127 150 V CB -1.298 30.476 31.823 -0.082 0.000 0.742 150 V HN 0.941 nan 8.190 nan 0.000 0.474 151 G N 0.666 109.200 108.800 -0.443 0.000 2.291 151 G HA2 -0.228 3.732 3.960 0.001 0.000 0.271 151 G HA3 -0.228 3.732 3.960 0.001 0.000 0.271 151 G C 0.120 174.838 174.900 -0.304 0.000 1.099 151 G CA 0.435 45.163 45.100 -0.621 0.000 0.919 151 G HN 1.142 nan 8.290 nan 0.000 0.496 152 S N -0.174 115.435 115.700 -0.152 0.000 2.543 152 S HA 0.507 4.978 4.470 0.001 0.000 0.299 152 S C 1.891 176.486 174.600 -0.009 0.000 1.125 152 S CA -0.455 57.708 58.200 -0.062 0.000 1.098 152 S CB 0.168 63.354 63.200 -0.022 0.000 1.063 152 S HN 0.409 nan 8.310 nan 0.000 0.493 153 L N 5.143 126.367 121.223 0.002 0.000 1.990 153 L HA -0.140 4.201 4.340 0.001 0.000 0.213 153 L C 2.434 179.351 176.870 0.078 0.000 1.072 153 L CA 1.899 56.767 54.840 0.046 0.000 0.755 153 L CB -0.611 41.479 42.059 0.051 0.000 0.889 153 L HN 0.536 nan 8.230 nan 0.000 0.432 154 K N -0.766 119.679 120.400 0.075 0.000 2.113 154 K HA -0.181 4.140 4.320 0.001 0.000 0.208 154 K C 2.008 178.780 176.600 0.288 0.000 1.047 154 K CA 0.995 57.356 56.287 0.122 0.000 0.928 154 K CB -0.335 32.157 32.500 -0.014 0.000 0.716 154 K HN 0.148 nan 8.250 nan 0.000 0.446 155 L N 0.890 122.246 121.223 0.222 0.000 2.131 155 L HA -0.052 4.288 4.340 0.001 0.000 0.206 155 L C 2.204 179.083 176.870 0.014 0.000 1.087 155 L CA 1.285 56.211 54.840 0.144 0.000 0.767 155 L CB -0.686 41.409 42.059 0.059 0.000 0.917 155 L HN 0.210 nan 8.230 nan 0.000 0.441 156 I N -0.258 120.311 120.570 -0.002 0.000 2.226 156 I HA -0.237 3.933 4.170 0.001 0.000 0.245 156 I C 2.429 178.450 176.117 -0.160 0.000 1.100 156 I CA 0.965 62.214 61.300 -0.085 0.000 1.374 156 I CB -0.673 37.316 38.000 -0.019 0.000 1.057 156 I HN 0.293 nan 8.210 nan 0.000 0.413 157 E N 0.785 120.995 120.200 0.018 0.000 2.058 157 E HA -0.238 4.113 4.350 0.001 0.000 0.194 157 E C 2.165 178.764 176.600 -0.001 0.000 0.997 157 E CA 1.126 57.586 56.400 0.100 0.000 0.801 157 E CB -0.580 29.239 29.700 0.198 0.000 0.746 157 E HN 0.319 nan 8.360 nan 0.000 0.450 158 L N 1.022 122.268 121.223 0.039 0.000 1.976 158 L HA -0.133 4.207 4.340 0.001 0.000 0.209 158 L C 2.358 179.157 176.870 -0.120 0.000 1.071 158 L CA 1.536 56.370 54.840 -0.010 0.000 0.746 158 L CB -0.909 41.120 42.059 -0.050 0.000 0.890 158 L HN 0.067 nan 8.230 nan 0.000 0.432 159 L N -1.213 119.909 121.223 -0.168 0.000 2.079 159 L HA -0.288 4.052 4.340 0.001 0.000 0.210 159 L C 2.460 179.168 176.870 -0.270 0.000 1.081 159 L CA 1.517 56.231 54.840 -0.209 0.000 0.752 159 L CB -0.714 41.218 42.059 -0.211 0.000 0.896 159 L HN 0.419 nan 8.230 nan 0.000 0.433 160 C N -1.161 117.887 119.300 -0.419 0.000 2.527 160 C HA 0.197 4.657 4.460 0.001 0.000 0.280 160 C C 2.513 177.263 174.990 -0.400 0.000 1.353 160 C CA -0.061 58.604 59.018 -0.588 0.000 1.749 160 C CB -1.011 25.977 27.740 -1.254 0.000 2.088 160 C HN 0.611 nan 8.230 nan 0.000 0.508 161 G N 0.685 109.321 108.800 -0.273 0.000 2.587 161 G HA2 -0.020 3.940 3.960 0.001 0.000 0.197 161 G HA3 -0.020 3.940 3.960 0.001 0.000 0.197 161 G C 1.418 176.321 174.900 0.005 0.000 1.540 161 G CA 0.366 45.492 45.100 0.044 0.000 0.910 161 G HN 0.399 nan 8.290 nan 0.000 0.437 162 L N 0.622 121.849 121.223 0.007 0.000 2.034 162 L HA -0.117 4.223 4.340 0.001 0.000 0.217 162 L C 2.620 179.467 176.870 -0.038 0.000 1.077 162 L CA 2.207 57.043 54.840 -0.007 0.000 0.769 162 L CB -0.576 41.479 42.059 -0.007 0.000 0.890 162 L HN 0.382 nan 8.230 nan 0.000 0.435 163 G N -1.352 107.404 108.800 -0.074 0.000 2.848 163 G HA2 -0.124 3.836 3.960 0.001 0.000 0.208 163 G HA3 -0.124 3.836 3.960 0.001 0.000 0.208 163 G C 0.555 175.397 174.900 -0.096 0.000 1.152 163 G CA -0.094 44.951 45.100 -0.092 0.000 0.789 163 G HN 0.373 nan 8.290 nan 0.000 0.531 164 K N 0.620 120.969 120.400 -0.085 0.000 3.177 164 K HA -0.183 4.137 4.320 0.001 0.000 0.266 164 K C 0.894 177.419 176.600 -0.125 0.000 0.937 164 K CA 0.815 57.057 56.287 -0.075 0.000 0.702 164 K CB -1.945 30.534 32.500 -0.034 0.000 1.365 164 K HN 0.474 nan 8.250 nan 0.000 0.466 165 S N -0.448 115.136 115.700 -0.193 0.000 2.589 165 S HA 0.321 4.792 4.470 0.001 0.000 0.256 165 S C 0.286 174.700 174.600 -0.310 0.000 1.383 165 S CA 0.169 58.205 58.200 -0.272 0.000 0.983 165 S CB 0.570 63.589 63.200 -0.303 0.000 0.908 165 S HN 0.470 nan 8.310 nan 0.000 0.572 166 A N 1.557 124.052 122.820 -0.542 0.000 2.288 166 A HA 0.599 4.919 4.320 0.001 0.000 0.320 166 A C 0.422 177.653 177.584 -0.589 0.000 1.217 166 A CA -0.743 50.901 52.037 -0.656 0.000 0.840 166 A CB 1.235 19.339 19.000 -1.493 0.000 1.179 166 A HN 0.761 nan 8.150 nan 0.000 0.504 167 V N 2.200 121.960 119.914 -0.257 0.000 3.644 167 V HA 0.021 4.142 4.120 0.001 0.000 0.267 167 V C 0.867 176.967 176.094 0.010 0.000 1.277 167 V CA 1.166 63.389 62.300 -0.128 0.000 1.096 167 V CB -0.703 31.099 31.823 -0.035 0.000 0.828 167 V HN 0.873 nan 8.190 nan 0.000 0.446 168 N N -0.011 118.776 118.700 0.144 0.000 2.538 168 N HA 0.161 4.902 4.740 0.001 0.000 0.291 168 N C -0.989 174.829 175.510 0.513 0.000 1.323 168 N CA -0.422 52.795 53.050 0.278 0.000 0.934 168 N CB 0.332 38.954 38.487 0.225 0.000 1.255 168 N HN 0.329 nan 8.380 nan 0.000 0.509 169 W N 1.306 122.679 121.300 0.123 0.000 2.438 169 W HA 0.413 5.073 4.660 0.001 0.000 0.324 169 W C 0.212 176.878 176.519 0.245 0.000 1.119 169 W CA -0.975 56.472 57.345 0.169 0.000 1.221 169 W CB 0.506 30.085 29.460 0.198 0.000 1.253 169 W HN -0.011 nan 8.180 nan 0.000 0.555 170 Q N 2.242 122.257 119.800 0.358 0.000 2.331 170 Q HA 0.199 4.539 4.340 0.001 0.000 0.267 170 Q C -0.057 176.091 176.000 0.247 0.000 1.006 170 Q CA -0.875 55.104 55.803 0.294 0.000 0.818 170 Q CB 2.022 30.830 28.738 0.116 0.000 1.276 170 Q HN 0.429 nan 8.270 nan 0.000 0.450 171 D N 1.800 122.396 120.400 0.327 0.000 2.314 171 D HA -0.027 4.613 4.640 0.001 0.000 0.252 171 D C 0.801 177.179 176.300 0.130 0.000 1.295 171 D CA -0.414 53.689 54.000 0.172 0.000 0.995 171 D CB 0.705 41.642 40.800 0.229 0.000 1.125 171 D HN 0.132 nan 8.370 nan 0.000 0.537 172 K N -1.114 119.351 120.400 0.109 0.000 2.286 172 K HA -0.129 4.192 4.320 0.001 0.000 0.203 172 K C 1.274 177.905 176.600 0.052 0.000 1.045 172 K CA 1.098 57.429 56.287 0.073 0.000 0.935 172 K CB -0.180 32.382 32.500 0.104 0.000 0.737 172 K HN 0.434 nan 8.250 nan 0.000 0.460 173 Q N -0.579 119.242 119.800 0.036 0.000 2.204 173 Q HA 0.152 4.493 4.340 0.001 0.000 0.209 173 Q C 0.610 176.693 176.000 0.138 0.000 0.861 173 Q CA 0.282 56.080 55.803 -0.008 0.000 0.971 173 Q CB 0.513 29.086 28.738 -0.275 0.000 1.095 173 Q HN 0.449 nan 8.270 nan 0.000 0.486 174 G N 0.445 109.318 108.800 0.122 0.000 2.179 174 G HA2 -0.238 3.723 3.960 0.001 0.000 0.257 174 G HA3 -0.238 3.723 3.960 0.001 0.000 0.257 174 G C -0.674 174.188 174.900 -0.064 0.000 1.010 174 G CA -0.009 45.129 45.100 0.064 0.000 0.736 174 G HN 0.234 nan 8.290 nan 0.000 0.513 175 W N 1.389 122.512 121.300 -0.296 0.000 2.361 175 W HA 0.622 5.283 4.660 0.001 0.000 0.309 175 W C 1.136 177.619 176.519 -0.060 0.000 1.122 175 W CA -0.129 56.921 57.345 -0.490 0.000 1.208 175 W CB 0.908 30.246 29.460 -0.204 0.000 1.246 175 W HN 0.380 nan 8.180 nan 0.000 0.490 176 T N 0.878 115.408 114.554 -0.039 0.000 2.862 176 T HA 0.330 4.681 4.350 0.001 0.000 0.276 176 T C -1.869 172.865 174.700 0.057 0.000 0.974 176 T CA -1.777 60.380 62.100 0.094 0.000 0.966 176 T CB 1.494 70.449 68.868 0.145 0.000 1.072 176 T HN 0.044 nan 8.240 nan 0.000 0.538 177 P HA -0.093 nan 4.420 nan 0.000 0.216 177 P C 1.756 179.111 177.300 0.091 0.000 1.153 177 P CA 0.425 63.407 63.100 -0.196 0.000 0.858 177 P CB -0.105 31.444 31.700 -0.250 0.000 0.789 178 L N -1.181 120.098 121.223 0.095 0.000 1.963 178 L HA -0.228 4.113 4.340 0.001 0.000 0.220 178 L C 2.171 179.037 176.870 -0.007 0.000 1.076 178 L CA 1.940 56.807 54.840 0.044 0.000 0.772 178 L CB -1.501 40.596 42.059 0.063 0.000 0.892 178 L HN -0.118 nan 8.230 nan 0.000 0.435 179 F N -0.364 119.436 119.950 -0.250 0.000 2.048 179 F HA -0.427 4.100 4.527 0.001 0.000 0.296 179 F C 2.686 178.254 175.800 -0.387 0.000 1.109 179 F CA 2.113 59.735 58.000 -0.630 0.000 1.214 179 F CB -0.812 37.498 39.000 -1.150 0.000 0.963 179 F HN 0.332 nan 8.300 nan 0.000 0.491 180 H N -0.665 118.588 119.070 0.304 0.000 2.289 180 H HA -0.183 4.374 4.556 0.001 0.000 0.296 180 H C 2.350 177.786 175.328 0.179 0.000 1.091 180 H CA 1.324 57.618 56.048 0.410 0.000 1.274 180 H CB -0.828 29.142 29.762 0.346 0.000 1.364 180 H HN 0.361 nan 8.280 nan 0.000 0.490 181 A N 1.203 124.155 122.820 0.221 0.000 1.986 181 A HA -0.139 4.181 4.320 0.001 0.000 0.220 181 A C 2.639 180.234 177.584 0.018 0.000 1.171 181 A CA 1.252 53.373 52.037 0.139 0.000 0.640 181 A CB -0.736 18.303 19.000 0.066 0.000 0.811 181 A HN 0.281 nan 8.150 nan 0.000 0.451 182 L N -1.686 119.459 121.223 -0.129 0.000 2.209 182 L HA -0.001 4.340 4.340 0.001 0.000 0.207 182 L C 2.894 179.673 176.870 -0.152 0.000 1.094 182 L CA 0.778 55.476 54.840 -0.237 0.000 0.790 182 L CB -0.388 41.393 42.059 -0.463 0.000 0.932 182 L HN 0.417 nan 8.230 nan 0.000 0.447 183 A N -0.723 122.058 122.820 -0.064 0.000 2.067 183 A HA -0.068 4.253 4.320 0.001 0.000 0.217 183 A C 1.771 179.356 177.584 0.002 0.000 1.156 183 A CA 0.819 52.877 52.037 0.034 0.000 0.683 183 A CB -0.081 19.088 19.000 0.281 0.000 0.808 183 A HN 0.230 nan 8.150 nan 0.000 0.455 184 E N -0.432 119.747 120.200 -0.034 0.000 2.403 184 E HA 0.178 4.529 4.350 0.001 0.000 0.188 184 E C 1.056 177.345 176.600 -0.519 0.000 1.056 184 E CA 0.452 56.736 56.400 -0.194 0.000 0.892 184 E CB -0.431 29.229 29.700 -0.066 0.000 1.049 184 E HN 0.667 nan 8.360 nan 0.000 0.465 185 G N 2.285 110.913 108.800 -0.286 0.000 2.233 185 G HA2 -0.272 3.688 3.960 0.001 0.000 0.270 185 G HA3 -0.272 3.688 3.960 0.001 0.000 0.270 185 G C 0.194 174.953 174.900 -0.235 0.000 1.011 185 G CA 0.264 45.220 45.100 -0.240 0.000 0.762 185 G HN 0.387 nan 8.290 nan 0.000 0.511 186 H N 0.026 119.099 119.070 0.006 0.000 2.498 186 H HA 0.405 4.962 4.556 0.001 0.000 0.239 186 H C 1.880 177.228 175.328 0.033 0.000 1.586 186 H CA -0.011 56.050 56.048 0.021 0.000 1.164 186 H CB 0.085 29.861 29.762 0.024 0.000 1.597 186 H HN 0.302 nan 8.280 nan 0.000 0.516 187 G N 0.684 109.569 108.800 0.141 0.000 2.479 187 G HA2 -0.316 3.644 3.960 0.001 0.000 0.220 187 G HA3 -0.316 3.644 3.960 0.001 0.000 0.220 187 G C 1.479 176.584 174.900 0.342 0.000 1.115 187 G CA 0.818 46.042 45.100 0.206 0.000 0.757 187 G HN 0.408 nan 8.290 nan 0.000 0.560 188 D N 0.996 121.591 120.400 0.324 0.000 2.087 188 D HA -0.044 4.596 4.640 0.001 0.000 0.192 188 D C 2.710 179.138 176.300 0.214 0.000 0.993 188 D CA 1.817 56.008 54.000 0.319 0.000 0.828 188 D CB -0.431 40.481 40.800 0.186 0.000 0.968 188 D HN 0.209 nan 8.370 nan 0.000 0.448 189 A N 0.525 123.437 122.820 0.153 0.000 1.898 189 A HA 0.086 4.407 4.320 0.001 0.000 0.216 189 A C 2.397 180.049 177.584 0.113 0.000 1.181 189 A CA 2.301 54.405 52.037 0.111 0.000 0.620 189 A CB -1.240 17.799 19.000 0.064 0.000 0.819 189 A HN 0.365 nan 8.150 nan 0.000 0.442 190 A N 0.262 123.135 122.820 0.088 0.000 1.882 190 A HA -0.237 4.084 4.320 0.001 0.000 0.220 190 A C 2.435 180.120 177.584 0.169 0.000 1.253 190 A CA 3.495 55.542 52.037 0.017 0.000 0.664 190 A CB -1.694 17.172 19.000 -0.222 0.000 0.838 190 A HN 1.344 nan 8.150 nan 0.000 0.460 191 V N -1.801 118.249 119.914 0.226 0.000 2.380 191 V HA -0.253 3.867 4.120 0.001 0.000 0.251 191 V C 2.316 178.491 176.094 0.134 0.000 1.063 191 V CA 2.380 64.797 62.300 0.196 0.000 1.055 191 V CB -1.166 30.655 31.823 -0.002 0.000 0.657 191 V HN 0.459 nan 8.190 nan 0.000 0.455 192 L N 0.044 121.343 121.223 0.126 0.000 2.079 192 L HA -0.100 4.240 4.340 0.001 0.000 0.210 192 L C 2.337 179.311 176.870 0.173 0.000 1.081 192 L CA 1.998 56.912 54.840 0.123 0.000 0.752 192 L CB -0.715 41.427 42.059 0.138 0.000 0.896 192 L HN 0.366 nan 8.230 nan 0.000 0.433 193 L N -1.841 119.492 121.223 0.183 0.000 1.989 193 L HA -0.244 4.097 4.340 0.001 0.000 0.211 193 L C 2.405 179.395 176.870 0.200 0.000 1.071 193 L CA 1.440 56.396 54.840 0.194 0.000 0.749 193 L CB -0.744 41.401 42.059 0.143 0.000 0.890 193 L HN 0.122 nan 8.230 nan 0.000 0.431 194 V N -0.701 119.343 119.914 0.216 0.000 2.379 194 V HA -0.194 3.926 4.120 0.001 0.000 0.245 194 V C 2.272 178.439 176.094 0.123 0.000 1.044 194 V CA 1.501 63.931 62.300 0.216 0.000 1.036 194 V CB -0.325 31.693 31.823 0.326 0.000 0.664 194 V HN 0.409 nan 8.190 nan 0.000 0.453 195 E N 0.199 120.445 120.200 0.077 0.000 2.004 195 E HA -0.200 4.151 4.350 0.001 0.000 0.193 195 E C 2.247 178.821 176.600 -0.043 0.000 0.985 195 E CA 1.186 57.592 56.400 0.009 0.000 0.832 195 E CB -0.181 29.509 29.700 -0.017 0.000 0.787 195 E HN 0.380 nan 8.360 nan 0.000 0.466 196 K N -0.017 120.317 120.400 -0.111 0.000 2.097 196 K HA -0.125 4.195 4.320 0.001 0.000 0.205 196 K C 0.745 177.093 176.600 -0.419 0.000 1.050 196 K CA 1.228 57.324 56.287 -0.319 0.000 0.938 196 K CB 0.085 32.284 32.500 -0.501 0.000 0.718 196 K HN 0.127 nan 8.250 nan 0.000 0.442 197 Y N 0.422 120.736 120.300 0.023 0.000 2.751 197 Y HA 0.310 4.861 4.550 0.001 0.000 0.289 197 Y C 0.247 176.162 175.900 0.024 0.000 1.110 197 Y CA -0.566 57.543 58.100 0.016 0.000 1.251 197 Y CB 0.553 39.017 38.460 0.006 0.000 1.178 197 Y HN 0.083 nan 8.280 nan 0.000 0.540 198 G N 1.821 110.690 108.800 0.115 0.000 2.836 198 G HA2 0.019 3.979 3.960 0.001 0.000 0.341 198 G HA3 0.019 3.979 3.960 0.001 0.000 0.341 198 G C 0.097 175.061 174.900 0.108 0.000 0.161 198 G CA 0.577 45.735 45.100 0.097 0.000 1.230 198 G HN 0.605 nan 8.290 nan 0.000 0.445 199 A N 3.179 126.078 122.820 0.132 0.000 2.355 199 A HA 0.742 5.062 4.320 0.001 0.000 0.324 199 A C 0.244 177.896 177.584 0.113 0.000 1.117 199 A CA -0.778 51.335 52.037 0.127 0.000 0.785 199 A CB 1.050 20.140 19.000 0.150 0.000 1.254 199 A HN 0.708 nan 8.150 nan 0.000 0.453 200 E N 1.488 121.735 120.200 0.078 0.000 2.166 200 E HA 0.143 4.494 4.350 0.001 0.000 0.279 200 E C -0.983 175.666 176.600 0.082 0.000 1.095 200 E CA 0.033 56.432 56.400 -0.001 0.000 0.888 200 E CB 0.127 29.833 29.700 0.011 0.000 1.041 200 E HN 0.645 nan 8.360 nan 0.000 0.414 201 Y N 1.949 122.312 120.300 0.106 0.000 2.718 201 Y HA 0.224 4.775 4.550 0.001 0.000 0.322 201 Y C 0.166 176.115 175.900 0.082 0.000 1.122 201 Y CA -0.991 57.184 58.100 0.125 0.000 1.348 201 Y CB -0.113 38.472 38.460 0.208 0.000 1.174 201 Y HN 0.321 nan 8.280 nan 0.000 0.523 202 D N -0.565 119.890 120.400 0.091 0.000 2.540 202 D HA 0.146 4.786 4.640 0.001 0.000 0.229 202 D C -0.231 176.133 176.300 0.106 0.000 1.250 202 D CA -0.065 53.989 54.000 0.089 0.000 0.817 202 D CB -0.066 40.720 40.800 -0.023 0.000 1.060 202 D HN 0.290 nan 8.370 nan 0.000 0.508 203 L N 1.051 122.371 121.223 0.163 0.000 2.454 203 L HA 0.441 4.781 4.340 0.001 0.000 0.256 203 L C 0.436 177.451 176.870 0.241 0.000 1.136 203 L CA -0.980 53.960 54.840 0.167 0.000 0.804 203 L CB 1.464 43.617 42.059 0.157 0.000 1.181 203 L HN 0.024 nan 8.230 nan 0.000 0.469 204 V N -2.108 117.916 119.914 0.182 0.000 2.680 204 V HA 0.617 4.737 4.120 0.001 0.000 0.309 204 V C -0.716 175.462 176.094 0.139 0.000 1.052 204 V CA -0.951 61.475 62.300 0.211 0.000 0.908 204 V CB 1.581 33.487 31.823 0.138 0.000 1.001 204 V HN 0.792 nan 8.190 nan 0.000 0.431 205 D N 2.469 122.978 120.400 0.183 0.000 2.384 205 D HA 0.066 4.706 4.640 0.001 0.000 0.244 205 D C 0.859 177.244 176.300 0.141 0.000 1.251 205 D CA 0.069 54.128 54.000 0.098 0.000 0.961 205 D CB 0.150 41.139 40.800 0.316 0.000 1.116 205 D HN 0.649 nan 8.370 nan 0.000 0.484 206 N N -0.904 117.880 118.700 0.140 0.000 2.322 206 N HA -0.181 4.560 4.740 0.001 0.000 0.189 206 N C 0.154 175.725 175.510 0.102 0.000 1.012 206 N CA 0.846 53.956 53.050 0.100 0.000 0.880 206 N CB -0.032 38.503 38.487 0.080 0.000 0.967 206 N HN 0.313 nan 8.380 nan 0.000 0.439 207 K N -0.093 120.391 120.400 0.140 0.000 3.174 207 K HA 0.168 4.489 4.320 0.001 0.000 0.207 207 K C 0.422 177.095 176.600 0.121 0.000 1.190 207 K CA -0.205 56.154 56.287 0.120 0.000 1.054 207 K CB 0.911 33.486 32.500 0.125 0.000 1.154 207 K HN 0.058 nan 8.250 nan 0.000 0.495 208 G N 1.005 109.871 108.800 0.109 0.000 2.320 208 G HA2 -0.364 3.596 3.960 0.001 0.000 0.291 208 G HA3 -0.364 3.596 3.960 0.001 0.000 0.291 208 G C 0.210 175.177 174.900 0.113 0.000 0.994 208 G CA 0.834 45.993 45.100 0.099 0.000 0.760 208 G HN 0.547 nan 8.290 nan 0.000 0.514 209 A N -0.824 122.089 122.820 0.155 0.000 2.312 209 A HA 0.787 5.107 4.320 0.001 0.000 0.326 209 A C 0.321 178.007 177.584 0.170 0.000 1.172 209 A CA -0.410 51.709 52.037 0.137 0.000 0.821 209 A CB 0.956 20.042 19.000 0.144 0.000 1.166 209 A HN 0.339 nan 8.150 nan 0.000 0.493 210 K N 0.969 121.381 120.400 0.021 0.000 2.087 210 K HA 0.531 4.852 4.320 0.001 0.000 0.255 210 K C 1.313 177.524 176.600 -0.648 0.000 0.988 210 K CA 0.158 56.383 56.287 -0.104 0.000 0.915 210 K CB 1.370 33.851 32.500 -0.033 0.000 1.043 210 K HN 0.736 nan 8.250 nan 0.000 0.457 211 A N 1.988 123.992 122.820 -1.359 0.000 1.971 211 A HA -0.269 4.052 4.320 0.001 0.000 0.222 211 A C 1.659 178.742 177.584 -0.836 0.000 1.182 211 A CA 2.258 53.227 52.037 -1.779 0.000 0.649 211 A CB -0.792 17.474 19.000 -1.223 0.000 0.818 211 A HN 0.914 nan 8.150 nan 0.000 0.458 212 E N -1.197 118.744 120.200 -0.432 0.000 2.516 212 E HA -0.090 4.260 4.350 0.001 0.000 0.199 212 E C 0.160 176.648 176.600 -0.188 0.000 1.069 212 E CA 0.890 57.156 56.400 -0.223 0.000 0.876 212 E CB -0.104 29.588 29.700 -0.014 0.000 0.843 212 E HN 0.513 nan 8.360 nan 0.000 0.530 213 D N 0.935 121.195 120.400 -0.232 0.000 2.379 213 D HA -0.009 4.631 4.640 0.001 0.000 0.208 213 D C 1.502 177.727 176.300 -0.126 0.000 1.065 213 D CA 0.519 54.442 54.000 -0.129 0.000 0.848 213 D CB 1.349 42.106 40.800 -0.071 0.000 0.949 213 D HN 0.261 nan 8.370 nan 0.000 0.509 214 V N -1.874 117.892 119.914 -0.247 0.000 3.376 214 V HA 0.538 4.658 4.120 0.001 0.000 0.313 214 V C 0.951 176.953 176.094 -0.153 0.000 1.393 214 V CA -0.610 61.592 62.300 -0.163 0.000 1.125 214 V CB -0.430 31.201 31.823 -0.320 0.000 1.037 214 V HN -0.035 nan 8.190 nan 0.000 0.440 215 A N 0.646 123.357 122.820 -0.181 0.000 2.492 215 A HA 0.383 4.703 4.320 0.001 0.000 0.236 215 A C 1.100 178.641 177.584 -0.070 0.000 1.078 215 A CA 0.388 52.336 52.037 -0.147 0.000 0.773 215 A CB 0.214 19.137 19.000 -0.128 0.000 1.023 215 A HN 0.545 nan 8.150 nan 0.000 0.504 216 L N 0.522 121.706 121.223 -0.064 0.000 2.291 216 L HA 0.079 4.420 4.340 0.001 0.000 0.214 216 L C 0.709 177.561 176.870 -0.030 0.000 1.120 216 L CA 1.922 56.737 54.840 -0.041 0.000 0.799 216 L CB -1.035 40.987 42.059 -0.061 0.000 0.925 216 L HN 0.966 nan 8.230 nan 0.000 0.446 217 N N -3.720 114.961 118.700 -0.031 0.000 3.521 217 N HA -0.054 4.687 4.740 0.001 0.000 0.228 217 N C -0.179 175.323 175.510 -0.013 0.000 1.328 217 N CA -0.298 52.741 53.050 -0.019 0.000 0.907 217 N CB 0.269 38.745 38.487 -0.018 0.000 1.487 217 N HN -0.196 nan 8.380 nan 0.000 0.503 218 E N 0.610 120.806 120.200 -0.007 0.000 2.393 218 E HA -0.258 4.092 4.350 0.001 0.000 0.201 218 E C 1.643 178.251 176.600 0.013 0.000 1.025 218 E CA 1.762 58.163 56.400 0.002 0.000 0.856 218 E CB 0.055 29.756 29.700 0.002 0.000 0.771 218 E HN 0.581 nan 8.360 nan 0.000 0.526 219 Q N -0.203 119.600 119.800 0.005 0.000 1.942 219 Q HA -0.104 4.237 4.340 0.001 0.000 0.203 219 Q C 2.069 178.092 176.000 0.038 0.000 0.987 219 Q CA 2.490 58.298 55.803 0.008 0.000 0.844 219 Q CB -0.702 28.028 28.738 -0.013 0.000 0.911 219 Q HN 0.226 nan 8.270 nan 0.000 0.423 220 V N 1.235 121.165 119.914 0.028 0.000 2.261 220 V HA -0.290 3.831 4.120 0.001 0.000 0.246 220 V C 2.458 178.617 176.094 0.110 0.000 1.047 220 V CA 2.280 64.621 62.300 0.069 0.000 1.015 220 V CB -0.906 30.918 31.823 0.002 0.000 0.642 220 V HN 0.528 nan 8.190 nan 0.000 0.446 221 K N 0.472 120.897 120.400 0.041 0.000 2.052 221 K HA -0.343 3.977 4.320 0.001 0.000 0.215 221 K C 2.290 178.947 176.600 0.095 0.000 1.053 221 K CA 2.582 58.894 56.287 0.042 0.000 0.934 221 K CB -0.331 32.172 32.500 0.004 0.000 0.717 221 K HN 0.414 nan 8.250 nan 0.000 0.450 222 K N -0.263 120.188 120.400 0.086 0.000 2.001 222 K HA -0.234 4.087 4.320 0.001 0.000 0.214 222 K C 2.098 178.778 176.600 0.133 0.000 1.050 222 K CA 1.937 58.274 56.287 0.084 0.000 0.934 222 K CB -0.455 32.090 32.500 0.075 0.000 0.718 222 K HN 0.196 nan 8.250 nan 0.000 0.443 223 F N 1.458 121.421 119.950 0.022 0.000 2.063 223 F HA -0.320 4.208 4.527 0.001 0.000 0.298 223 F C 1.996 177.831 175.800 0.058 0.000 1.105 223 F CA 1.873 59.892 58.000 0.031 0.000 1.215 223 F CB -1.019 38.004 39.000 0.038 0.000 0.972 223 F HN 0.168 nan 8.300 nan 0.000 0.483 224 F N 0.765 120.586 119.950 -0.216 0.000 2.011 224 F HA -0.244 4.284 4.527 0.001 0.000 0.296 224 F C 2.007 177.590 175.800 -0.362 0.000 1.144 224 F CA 1.860 59.644 58.000 -0.361 0.000 1.185 224 F CB -1.170 37.686 39.000 -0.240 0.000 0.961 224 F HN -0.051 nan 8.300 nan 0.000 0.485 225 L N 0.536 121.578 121.223 -0.302 0.000 2.450 225 L HA -0.242 4.098 4.340 0.001 0.000 0.225 225 L C 1.466 178.139 176.870 -0.330 0.000 1.145 225 L CA 1.574 56.170 54.840 -0.406 0.000 0.801 225 L CB -1.501 40.445 42.059 -0.188 0.000 0.924 225 L HN 0.327 nan 8.230 nan 0.000 0.447 226 N N -0.845 117.687 118.700 -0.281 0.000 2.235 226 N HA 0.089 4.830 4.740 0.001 0.000 0.209 226 N C 0.393 175.741 175.510 -0.270 0.000 1.122 226 N CA -0.076 52.849 53.050 -0.208 0.000 0.845 226 N CB 0.267 38.696 38.487 -0.096 0.000 1.004 226 N HN 0.329 nan 8.380 nan 0.000 0.499 227 N N 0.568 119.024 118.700 -0.407 0.000 2.217 227 N HA 0.066 4.807 4.740 0.001 0.000 0.239 227 N C -0.462 174.809 175.510 -0.398 0.000 1.330 227 N CA 0.168 52.991 53.050 -0.378 0.000 0.838 227 N CB 1.592 39.792 38.487 -0.479 0.000 1.287 227 N HN -0.016 nan 8.380 nan 0.000 0.498 228 V N 0.000 119.617 119.914 -0.495 0.000 2.409 228 V HA 0.000 4.121 4.120 0.001 0.000 0.244 228 V CA 0.000 62.010 62.300 -0.484 0.000 1.235 228 V CB 0.000 31.067 31.823 -1.260 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556