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 3pvy_1_C DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEMQYLQ RVLPGQQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 2 N N 1.135 119.824 118.700 -0.018 0.000 2.166 2 N HA -0.087 4.654 4.740 0.001 0.000 0.186 2 N C 1.725 177.231 175.510 -0.006 0.000 1.019 2 N CA 1.498 54.539 53.050 -0.015 0.000 0.856 2 N CB -0.096 38.385 38.487 -0.009 0.000 0.993 2 N HN 0.511 nan 8.380 nan 0.000 0.426 3 Q N 0.452 120.250 119.800 -0.002 0.000 2.046 3 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 3 Q C 2.132 178.152 176.000 0.034 0.000 0.975 3 Q CA 0.921 56.731 55.803 0.012 0.000 0.836 3 Q CB -0.157 28.579 28.738 -0.003 0.000 0.896 3 Q HN 0.281 nan 8.270 nan 0.000 0.428 4 L N 0.761 121.989 121.223 0.009 0.000 2.012 4 L HA -0.191 4.150 4.340 0.001 0.000 0.210 4 L C 2.095 178.983 176.870 0.029 0.000 1.073 4 L CA 2.102 56.957 54.840 0.024 0.000 0.748 4 L CB -0.981 41.070 42.059 -0.013 0.000 0.891 4 L HN 0.159 nan 8.230 nan 0.000 0.431 5 T N 0.045 114.579 114.554 -0.032 0.000 2.684 5 T HA -0.211 4.139 4.350 0.001 0.000 0.267 5 T C 1.902 176.593 174.700 -0.016 0.000 1.036 5 T CA 1.618 63.683 62.100 -0.059 0.000 1.148 5 T CB -0.703 68.125 68.868 -0.066 0.000 0.863 5 T HN 0.543 nan 8.240 nan 0.000 0.436 6 A N 0.301 123.128 122.820 0.011 0.000 1.933 6 A HA -0.074 4.247 4.320 0.001 0.000 0.218 6 A C 2.112 179.718 177.584 0.036 0.000 1.175 6 A CA 1.492 53.535 52.037 0.012 0.000 0.628 6 A CB -0.993 18.019 19.000 0.020 0.000 0.814 6 A HN 0.593 nan 8.150 nan 0.000 0.444 7 Y N 1.292 121.570 120.300 -0.037 0.000 2.145 7 Y HA -0.189 4.362 4.550 0.003 0.000 0.286 7 Y C 2.674 178.544 175.900 -0.049 0.000 1.145 7 Y CA 2.398 60.480 58.100 -0.030 0.000 1.148 7 Y CB -0.629 37.826 38.460 -0.009 0.000 0.981 7 Y HN 0.319 nan 8.280 nan 0.000 0.507 8 T N 0.951 115.549 114.554 0.073 0.000 2.746 8 T HA -0.195 4.156 4.350 0.001 0.000 0.267 8 T C 1.749 176.389 174.700 -0.099 0.000 1.039 8 T CA 1.473 63.588 62.100 0.026 0.000 1.142 8 T CB -0.582 68.381 68.868 0.157 0.000 0.866 8 T HN 0.205 nan 8.240 nan 0.000 0.444 9 L N 1.043 122.218 121.223 -0.080 0.000 2.141 9 L HA 0.082 4.423 4.340 0.001 0.000 0.209 9 L C 2.440 179.214 176.870 -0.159 0.000 1.094 9 L CA 1.484 56.261 54.840 -0.105 0.000 0.763 9 L CB -0.570 41.426 42.059 -0.104 0.000 0.908 9 L HN 0.102 nan 8.230 nan 0.000 0.437 10 R N -1.171 119.215 120.500 -0.190 0.000 2.081 10 R HA -0.126 4.215 4.340 0.001 0.000 0.235 10 R C 2.201 178.367 176.300 -0.222 0.000 1.131 10 R CA 1.513 57.498 56.100 -0.192 0.000 0.960 10 R CB -0.387 29.783 30.300 -0.218 0.000 0.856 10 R HN 0.341 nan 8.270 nan 0.000 0.436 11 L N -0.837 120.145 121.223 -0.400 0.000 2.056 11 L HA -0.059 4.281 4.340 0.001 0.000 0.207 11 L C 2.544 179.206 176.870 -0.346 0.000 1.078 11 L CA 1.336 55.863 54.840 -0.523 0.000 0.749 11 L CB -0.783 40.572 42.059 -1.173 0.000 0.901 11 L HN 0.381 nan 8.230 nan 0.000 0.433 12 G N -0.253 108.408 108.800 -0.232 0.000 2.418 12 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 12 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 12 G C 1.130 176.067 174.900 0.061 0.000 1.158 12 G CA 0.752 45.915 45.100 0.105 0.000 0.771 12 G HN 0.278 nan 8.290 nan 0.000 0.545 13 D N 0.846 121.227 120.400 -0.032 0.000 2.144 13 D HA -0.086 4.555 4.640 0.001 0.000 0.200 13 D C 2.387 178.734 176.300 0.078 0.000 0.978 13 D CA 0.613 54.608 54.000 -0.007 0.000 0.833 13 D CB -0.248 40.501 40.800 -0.085 0.000 0.961 13 D HN 0.102 nan 8.370 nan 0.000 0.470 14 N N 0.354 119.089 118.700 0.058 0.000 2.036 14 N HA -0.146 4.595 4.740 0.001 0.000 0.195 14 N C 1.998 177.607 175.510 0.165 0.000 1.037 14 N CA 0.976 54.080 53.050 0.090 0.000 0.855 14 N CB -0.844 37.725 38.487 0.137 0.000 1.033 14 N HN 0.245 nan 8.380 nan 0.000 0.423 15 C N 0.284 119.721 119.300 0.228 0.000 2.446 15 C HA 0.047 4.508 4.460 0.001 0.000 0.277 15 C C 2.741 177.834 174.990 0.171 0.000 1.275 15 C CA -0.189 58.984 59.018 0.259 0.000 1.727 15 C CB -1.197 26.726 27.740 0.304 0.000 2.010 15 C HN 0.401 nan 8.230 nan 0.000 0.486 16 L N 1.079 122.387 121.223 0.141 0.000 1.994 16 L HA -0.085 4.255 4.340 0.001 0.000 0.208 16 L C 2.483 179.406 176.870 0.089 0.000 1.071 16 L CA 2.027 56.931 54.840 0.106 0.000 0.745 16 L CB -0.739 41.383 42.059 0.105 0.000 0.892 16 L HN 0.194 nan 8.230 nan 0.000 0.431 17 V N -0.644 119.328 119.914 0.096 0.000 2.358 17 V HA -0.221 3.900 4.120 0.001 0.000 0.246 17 V C 2.448 178.558 176.094 0.026 0.000 1.047 17 V CA 1.509 63.833 62.300 0.040 0.000 1.035 17 V CB -0.589 31.250 31.823 0.026 0.000 0.658 17 V HN 0.485 nan 8.190 nan 0.000 0.452 18 L N -0.028 121.227 121.223 0.054 0.000 2.093 18 L HA -0.099 4.241 4.340 0.001 0.000 0.208 18 L C 2.598 179.507 176.870 0.065 0.000 1.085 18 L CA 2.207 57.081 54.840 0.056 0.000 0.755 18 L CB -0.781 41.332 42.059 0.090 0.000 0.904 18 L HN 0.308 nan 8.230 nan 0.000 0.435 19 S N -1.351 114.394 115.700 0.074 0.000 2.370 19 S HA -0.223 4.247 4.470 0.001 0.000 0.226 19 S C 1.984 176.616 174.600 0.053 0.000 1.033 19 S CA 1.206 59.444 58.200 0.064 0.000 1.011 19 S CB -0.211 63.030 63.200 0.069 0.000 0.852 19 S HN 0.554 nan 8.310 nan 0.000 0.457 20 Q N 0.756 120.579 119.800 0.038 0.000 2.077 20 Q HA -0.093 4.247 4.340 0.001 0.000 0.206 20 Q C 2.426 178.441 176.000 0.026 0.000 0.989 20 Q CA 1.343 57.158 55.803 0.020 0.000 0.853 20 Q CB -0.478 28.251 28.738 -0.015 0.000 0.907 20 Q HN 0.397 nan 8.270 nan 0.000 0.418 21 R N 0.418 120.934 120.500 0.027 0.000 2.073 21 R HA -0.045 4.295 4.340 0.001 0.000 0.234 21 R C 2.479 178.860 176.300 0.135 0.000 1.134 21 R CA 0.834 56.959 56.100 0.043 0.000 0.952 21 R CB -1.002 29.318 30.300 0.035 0.000 0.850 21 R HN 0.326 nan 8.270 nan 0.000 0.433 22 L N -0.444 120.871 121.223 0.153 0.000 2.079 22 L HA -0.112 4.228 4.340 0.001 0.000 0.210 22 L C 2.459 179.456 176.870 0.211 0.000 1.081 22 L CA 1.504 56.474 54.840 0.217 0.000 0.752 22 L CB -0.978 41.142 42.059 0.101 0.000 0.896 22 L HN 0.317 nan 8.230 nan 0.000 0.433 23 G N -0.228 108.646 108.800 0.124 0.000 2.450 23 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 23 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 23 G C 1.385 176.352 174.900 0.110 0.000 1.130 23 G CA 0.567 45.727 45.100 0.100 0.000 0.760 23 G HN 0.447 nan 8.290 nan 0.000 0.557 24 E N -0.716 119.533 120.200 0.081 0.000 2.265 24 E HA -0.122 4.228 4.350 0.001 0.000 0.196 24 E C 1.979 178.615 176.600 0.060 0.000 0.996 24 E CA 0.478 56.885 56.400 0.011 0.000 0.832 24 E CB -0.165 29.465 29.700 -0.118 0.000 0.756 24 E HN 0.737 nan 8.360 nan 0.000 0.491 25 W N 0.681 122.044 121.300 0.104 0.000 2.519 25 W HA -0.011 4.649 4.660 0.001 0.000 0.266 25 W C 0.946 177.547 176.519 0.137 0.000 1.253 25 W CA -0.254 57.176 57.345 0.141 0.000 1.274 25 W CB 0.024 29.540 29.460 0.094 0.000 1.114 25 W HN -0.021 nan 8.180 nan 0.000 0.596 26 C N 1.912 121.377 119.300 0.276 0.000 2.531 26 C HA 0.292 4.752 4.460 0.001 0.000 0.401 26 C C 1.700 176.637 174.990 -0.087 0.000 1.473 26 C CA 1.534 60.613 59.018 0.102 0.000 1.472 26 C CB -1.344 26.431 27.740 0.058 0.000 2.429 26 C HN 0.802 nan 8.230 nan 0.000 0.620 27 G N 5.297 114.040 108.800 -0.095 0.000 2.175 27 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 27 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 27 G C 0.405 175.115 174.900 -0.315 0.000 0.982 27 G CA 0.518 45.472 45.100 -0.244 0.000 0.641 27 G HN 0.894 nan 8.290 nan 0.000 0.527 28 H N -0.111 119.040 119.070 0.135 0.000 2.784 28 H HA 0.591 5.148 4.556 0.001 0.000 0.273 28 H C 1.568 177.070 175.328 0.289 0.000 1.112 28 H CA 0.497 56.629 56.048 0.141 0.000 1.162 28 H CB 0.503 30.279 29.762 0.023 0.000 1.586 28 H HN 0.697 nan 8.280 nan 0.000 0.548 29 A N 1.849 124.862 122.820 0.322 0.000 2.313 29 A HA 0.297 4.617 4.320 0.001 0.000 0.261 29 A C -1.045 176.525 177.584 -0.023 0.000 1.090 29 A CA -1.038 51.091 52.037 0.153 0.000 0.807 29 A CB 0.407 19.382 19.000 -0.042 0.000 1.055 29 A HN -0.017 nan 8.150 nan 0.000 0.492 30 P HA -0.028 nan 4.420 nan 0.000 0.220 30 P C -0.105 177.105 177.300 -0.150 0.000 1.148 30 P CA 1.309 64.270 63.100 -0.232 0.000 0.803 30 P CB 0.245 31.656 31.700 -0.482 0.000 0.782 31 E N -2.620 117.490 120.200 -0.151 0.000 2.390 31 E HA 0.159 4.510 4.350 0.001 0.000 0.277 31 E C -0.073 176.508 176.600 -0.031 0.000 0.939 31 E CA -0.796 55.569 56.400 -0.057 0.000 0.769 31 E CB 1.563 31.254 29.700 -0.014 0.000 1.251 31 E HN -0.259 nan 8.360 nan 0.000 0.450 32 L N 2.091 123.312 121.223 -0.002 0.000 2.042 32 L HA -0.198 4.142 4.340 0.001 0.000 0.210 32 L C 1.663 178.546 176.870 0.022 0.000 1.076 32 L CA 2.171 57.015 54.840 0.007 0.000 0.749 32 L CB -0.321 41.744 42.059 0.010 0.000 0.893 32 L HN 0.592 nan 8.230 nan 0.000 0.432 33 E N -0.286 119.943 120.200 0.048 0.000 2.097 33 E HA -0.235 4.116 4.350 0.001 0.000 0.196 33 E C 2.143 178.809 176.600 0.111 0.000 1.000 33 E CA 2.019 58.472 56.400 0.088 0.000 0.804 33 E CB -0.366 29.411 29.700 0.129 0.000 0.740 33 E HN 0.592 nan 8.360 nan 0.000 0.454 34 I N 0.916 121.537 120.570 0.084 0.000 2.252 34 I HA -0.232 3.939 4.170 0.001 0.000 0.245 34 I C 1.768 177.874 176.117 -0.019 0.000 1.102 34 I CA 0.995 62.326 61.300 0.053 0.000 1.385 34 I CB -0.272 37.617 38.000 -0.186 0.000 1.064 34 I HN 0.054 nan 8.210 nan 0.000 0.414 35 D N 0.913 121.300 120.400 -0.022 0.000 2.116 35 D HA -0.205 4.436 4.640 0.001 0.000 0.193 35 D C 2.086 178.381 176.300 -0.009 0.000 0.998 35 D CA 1.400 55.401 54.000 0.002 0.000 0.836 35 D CB -0.193 40.612 40.800 0.009 0.000 0.951 35 D HN 0.168 nan 8.370 nan 0.000 0.449 36 L N 1.297 122.517 121.223 -0.005 0.000 1.994 36 L HA -0.115 4.225 4.340 0.001 0.000 0.208 36 L C 2.288 179.124 176.870 -0.055 0.000 1.071 36 L CA 1.982 56.814 54.840 -0.013 0.000 0.745 36 L CB -1.089 40.976 42.059 0.010 0.000 0.892 36 L HN -0.042 nan 8.230 nan 0.000 0.431 37 A N -0.660 122.110 122.820 -0.082 0.000 1.908 37 A HA -0.184 4.136 4.320 0.001 0.000 0.218 37 A C 2.281 179.639 177.584 -0.375 0.000 1.181 37 A CA 2.080 53.962 52.037 -0.259 0.000 0.627 37 A CB -0.861 17.918 19.000 -0.368 0.000 0.818 37 A HN 0.528 nan 8.150 nan 0.000 0.445 38 L N -1.133 119.933 121.223 -0.262 0.000 2.109 38 L HA -0.111 4.230 4.340 0.001 0.000 0.207 38 L C 3.075 179.882 176.870 -0.104 0.000 1.086 38 L CA 0.865 55.585 54.840 -0.200 0.000 0.760 38 L CB -0.577 41.416 42.059 -0.110 0.000 0.910 38 L HN 0.431 nan 8.230 nan 0.000 0.437 39 A N 0.532 123.317 122.820 -0.059 0.000 1.902 39 A HA -0.261 4.060 4.320 0.001 0.000 0.217 39 A C 2.043 179.599 177.584 -0.048 0.000 1.181 39 A CA 2.156 54.178 52.037 -0.026 0.000 0.623 39 A CB -0.744 18.251 19.000 -0.009 0.000 0.818 39 A HN 0.463 nan 8.150 nan 0.000 0.443 40 N N 0.140 118.795 118.700 -0.076 0.000 2.069 40 N HA -0.137 4.603 4.740 0.001 0.000 0.191 40 N C 1.489 176.947 175.510 -0.087 0.000 1.031 40 N CA 2.103 55.110 53.050 -0.072 0.000 0.852 40 N CB -0.373 38.067 38.487 -0.078 0.000 1.018 40 N HN 0.518 nan 8.380 nan 0.000 0.423 41 I N -0.392 120.067 120.570 -0.186 0.000 2.179 41 I HA -0.136 4.035 4.170 0.001 0.000 0.242 41 I C 2.359 178.353 176.117 -0.204 0.000 1.088 41 I CA 1.249 62.343 61.300 -0.344 0.000 1.357 41 I CB -0.749 36.963 38.000 -0.480 0.000 1.051 41 I HN 0.277 nan 8.210 nan 0.000 0.409 42 G N 1.038 109.775 108.800 -0.105 0.000 2.422 42 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 42 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 42 G C 1.661 176.563 174.900 0.004 0.000 1.146 42 G CA 0.667 45.753 45.100 -0.024 0.000 0.769 42 G HN 0.265 nan 8.290 nan 0.000 0.547 43 L N 0.885 122.105 121.223 -0.004 0.000 2.056 43 L HA 0.011 4.352 4.340 0.001 0.000 0.207 43 L C 2.148 179.034 176.870 0.026 0.000 1.078 43 L CA 2.168 57.015 54.840 0.011 0.000 0.749 43 L CB -0.561 41.498 42.059 0.000 0.000 0.901 43 L HN 0.070 nan 8.230 nan 0.000 0.433 44 D N -0.132 120.294 120.400 0.043 0.000 2.103 44 D HA -0.240 4.401 4.640 0.001 0.000 0.190 44 D C 2.312 178.679 176.300 0.112 0.000 0.997 44 D CA 2.055 56.116 54.000 0.101 0.000 0.833 44 D CB -0.470 40.503 40.800 0.288 0.000 0.961 44 D HN 0.367 nan 8.370 nan 0.000 0.447 45 L N 0.039 121.342 121.223 0.133 0.000 2.042 45 L HA -0.186 4.154 4.340 0.001 0.000 0.210 45 L C 2.453 179.394 176.870 0.119 0.000 1.076 45 L CA 0.504 55.438 54.840 0.158 0.000 0.749 45 L CB -0.388 41.763 42.059 0.154 0.000 0.893 45 L HN 0.091 nan 8.230 nan 0.000 0.432 46 L N 0.271 121.542 121.223 0.080 0.000 2.046 46 L HA -0.072 4.269 4.340 0.001 0.000 0.208 46 L C 2.389 179.290 176.870 0.051 0.000 1.077 46 L CA 2.142 57.023 54.840 0.067 0.000 0.747 46 L CB -1.189 40.902 42.059 0.054 0.000 0.896 46 L HN 0.136 nan 8.230 nan 0.000 0.432 47 G N -1.312 107.505 108.800 0.028 0.000 2.476 47 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 47 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 47 G C 1.458 176.333 174.900 -0.041 0.000 1.164 47 G CA 0.926 46.020 45.100 -0.009 0.000 0.768 47 G HN 0.561 nan 8.290 nan 0.000 0.560 48 Q N 0.189 119.971 119.800 -0.029 0.000 2.084 48 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 48 Q C 3.040 179.077 176.000 0.062 0.000 0.978 48 Q CA 1.284 57.043 55.803 -0.073 0.000 0.844 48 Q CB -0.305 28.444 28.738 0.018 0.000 0.898 48 Q HN 0.482 nan 8.270 nan 0.000 0.426 49 A N 1.366 124.280 122.820 0.156 0.000 1.883 49 A HA -0.236 4.085 4.320 0.001 0.000 0.217 49 A C 2.008 179.665 177.584 0.122 0.000 1.186 49 A CA 1.548 53.699 52.037 0.190 0.000 0.624 49 A CB -0.468 18.611 19.000 0.132 0.000 0.822 49 A HN 0.228 nan 8.150 nan 0.000 0.444 50 R N -0.378 120.156 120.500 0.057 0.000 2.096 50 R HA -0.137 4.204 4.340 0.001 0.000 0.235 50 R C 2.046 178.353 176.300 0.011 0.000 1.127 50 R CA 1.681 57.803 56.100 0.037 0.000 0.968 50 R CB -0.483 29.831 30.300 0.023 0.000 0.861 50 R HN 0.724 nan 8.270 nan 0.000 0.440 51 N N -0.210 118.448 118.700 -0.070 0.000 2.062 51 N HA -0.135 4.606 4.740 0.001 0.000 0.191 51 N C 1.502 176.961 175.510 -0.083 0.000 1.042 51 N CA 1.167 54.118 53.050 -0.164 0.000 0.845 51 N CB -0.178 38.082 38.487 -0.379 0.000 1.024 51 N HN 0.017 nan 8.380 nan 0.000 0.424 52 F N 1.032 121.015 119.950 0.055 0.000 2.075 52 F HA -0.105 4.421 4.527 -0.000 0.000 0.297 52 F C 2.033 177.887 175.800 0.090 0.000 1.113 52 F CA 0.751 58.812 58.000 0.100 0.000 1.218 52 F CB -0.735 38.309 39.000 0.074 0.000 0.984 52 F HN -0.017 nan 8.300 nan 0.000 0.472 53 L N -0.502 120.860 121.223 0.231 0.000 2.042 53 L HA -0.210 4.131 4.340 0.001 0.000 0.210 53 L C 2.511 179.442 176.870 0.103 0.000 1.076 53 L CA 1.616 56.523 54.840 0.113 0.000 0.749 53 L CB -1.404 40.688 42.059 0.056 0.000 0.893 53 L HN 0.010 nan 8.230 nan 0.000 0.432 54 S N -1.833 113.932 115.700 0.109 0.000 2.370 54 S HA -0.245 4.225 4.470 0.001 0.000 0.226 54 S C 1.927 176.625 174.600 0.164 0.000 1.033 54 S CA 1.246 59.509 58.200 0.105 0.000 1.011 54 S CB -0.507 62.738 63.200 0.075 0.000 0.852 54 S HN 0.432 nan 8.310 nan 0.000 0.457 55 Y N 2.389 122.715 120.300 0.042 0.000 2.181 55 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 55 Y C 2.452 178.390 175.900 0.064 0.000 1.146 55 Y CA 0.647 58.780 58.100 0.055 0.000 1.164 55 Y CB -1.119 37.388 38.460 0.078 0.000 0.982 55 Y HN 0.204 nan 8.280 nan 0.000 0.515 56 A N 0.246 123.078 122.820 0.020 0.000 1.940 56 A HA -0.125 4.195 4.320 0.001 0.000 0.219 56 A C 2.486 180.032 177.584 -0.064 0.000 1.176 56 A CA 2.127 54.115 52.037 -0.082 0.000 0.631 56 A CB -1.396 17.591 19.000 -0.022 0.000 0.814 56 A HN 0.545 nan 8.150 nan 0.000 0.446 57 A N -0.625 122.192 122.820 -0.005 0.000 1.898 57 A HA -0.140 4.181 4.320 0.001 0.000 0.216 57 A C 2.030 179.617 177.584 0.005 0.000 1.181 57 A CA 1.672 53.712 52.037 0.005 0.000 0.620 57 A CB -0.498 18.521 19.000 0.032 0.000 0.819 57 A HN 0.655 nan 8.150 nan 0.000 0.442 58 E N -0.090 120.126 120.200 0.027 0.000 2.051 58 E HA -0.172 4.178 4.350 0.001 0.000 0.192 58 E C 1.948 178.538 176.600 -0.017 0.000 0.991 58 E CA 1.136 57.560 56.400 0.041 0.000 0.799 58 E CB -0.211 29.569 29.700 0.133 0.000 0.748 58 E HN 0.626 nan 8.360 nan 0.000 0.449 59 L N 0.286 121.436 121.223 -0.121 0.000 2.042 59 L HA -0.194 4.146 4.340 0.001 0.000 0.210 59 L C 2.604 179.424 176.870 -0.083 0.000 1.076 59 L CA 1.261 56.002 54.840 -0.165 0.000 0.749 59 L CB -0.415 41.447 42.059 -0.329 0.000 0.893 59 L HN 0.209 nan 8.230 nan 0.000 0.432 60 A N -0.687 122.093 122.820 -0.066 0.000 2.066 60 A HA 0.113 4.434 4.320 0.001 0.000 0.218 60 A C 1.847 179.421 177.584 -0.017 0.000 1.157 60 A CA 1.050 53.065 52.037 -0.037 0.000 0.670 60 A CB -0.575 18.406 19.000 -0.032 0.000 0.804 60 A HN 0.578 nan 8.150 nan 0.000 0.453 61 G N -0.671 108.123 108.800 -0.010 0.000 2.143 61 G HA2 -0.229 3.731 3.960 0.001 0.000 0.249 61 G HA3 -0.229 3.731 3.960 0.001 0.000 0.249 61 G C -0.125 174.781 174.900 0.009 0.000 0.981 61 G CA 0.837 45.939 45.100 0.003 0.000 0.665 61 G HN 1.331 nan 8.290 nan 0.000 0.528 62 E N -1.882 118.324 120.200 0.009 0.000 2.423 62 E HA 0.616 4.967 4.350 0.001 0.000 0.280 62 E C 0.572 177.184 176.600 0.020 0.000 1.030 62 E CA -0.348 56.062 56.400 0.016 0.000 0.812 62 E CB 1.238 30.946 29.700 0.014 0.000 1.313 62 E HN 1.849 nan 8.360 nan 0.000 0.456 63 G N 1.192 110.010 108.800 0.029 0.000 2.698 63 G HA2 0.050 4.011 3.960 0.001 0.000 0.233 63 G HA3 0.050 4.011 3.960 0.001 0.000 0.233 63 G C -0.757 174.170 174.900 0.046 0.000 1.352 63 G CA 0.509 45.632 45.100 0.040 0.000 0.879 63 G HN 1.222 nan 8.290 nan 0.000 0.567 64 D N -2.921 117.514 120.400 0.058 0.000 2.838 64 D HA 0.400 5.041 4.640 0.001 0.000 0.334 64 D C 1.209 177.552 176.300 0.072 0.000 1.315 64 D CA 0.280 54.319 54.000 0.065 0.000 0.917 64 D CB -0.299 40.545 40.800 0.074 0.000 1.435 64 D HN 0.782 nan 8.370 nan 0.000 0.517 65 E N -0.302 119.946 120.200 0.080 0.000 2.204 65 E HA -0.205 4.146 4.350 0.001 0.000 0.195 65 E C 0.206 176.870 176.600 0.107 0.000 0.990 65 E CA 1.196 57.641 56.400 0.075 0.000 0.821 65 E CB -0.229 29.518 29.700 0.079 0.000 0.750 65 E HN 0.356 nan 8.360 nan 0.000 0.477 66 D N 1.191 121.700 120.400 0.182 0.000 2.162 66 D HA -0.099 4.542 4.640 0.001 0.000 0.205 66 D C 2.292 178.793 176.300 0.335 0.000 0.964 66 D CA 2.180 56.392 54.000 0.354 0.000 0.847 66 D CB -0.319 40.680 40.800 0.332 0.000 0.988 66 D HN 0.412 nan 8.370 nan 0.000 0.480 67 T N -0.102 114.569 114.554 0.195 0.000 2.720 67 T HA -0.125 4.226 4.350 0.001 0.000 0.268 67 T C 2.358 177.121 174.700 0.105 0.000 1.037 67 T CA 0.787 62.977 62.100 0.151 0.000 1.144 67 T CB -0.682 68.245 68.868 0.097 0.000 0.864 67 T HN 0.081 nan 8.240 nan 0.000 0.444 68 L N 0.890 122.141 121.223 0.048 0.000 2.056 68 L HA 0.062 4.403 4.340 0.001 0.000 0.207 68 L C 3.333 180.145 176.870 -0.097 0.000 1.078 68 L CA 1.341 56.155 54.840 -0.043 0.000 0.749 68 L CB -0.686 41.328 42.059 -0.074 0.000 0.901 68 L HN 0.416 nan 8.230 nan 0.000 0.433 69 A N -0.848 121.900 122.820 -0.121 0.000 1.968 69 A HA -0.089 4.232 4.320 0.001 0.000 0.217 69 A C 1.730 179.112 177.584 -0.337 0.000 1.169 69 A CA 1.262 53.118 52.037 -0.301 0.000 0.638 69 A CB -0.378 18.225 19.000 -0.662 0.000 0.812 69 A HN 0.382 nan 8.150 nan 0.000 0.446 70 F N -0.772 119.260 119.950 0.137 0.000 2.720 70 F HA 0.119 4.647 4.527 0.001 0.000 0.301 70 F C 2.047 177.907 175.800 0.099 0.000 1.103 70 F CA 1.079 59.141 58.000 0.102 0.000 1.291 70 F CB 0.345 39.373 39.000 0.047 0.000 1.086 70 F HN 0.236 nan 8.300 nan 0.000 0.592 71 T N -2.796 111.896 114.554 0.231 0.000 3.040 71 T HA 0.329 4.680 4.350 0.001 0.000 0.266 71 T C 0.651 175.434 174.700 0.139 0.000 1.005 71 T CA -0.280 61.920 62.100 0.167 0.000 0.906 71 T CB 0.078 69.026 68.868 0.134 0.000 1.082 71 T HN -0.081 nan 8.240 nan 0.000 0.531 72 R N 2.171 122.778 120.500 0.177 0.000 2.486 72 R HA 0.531 4.871 4.340 0.001 0.000 0.286 72 R C -0.427 176.028 176.300 0.258 0.000 0.999 72 R CA -0.622 55.591 56.100 0.189 0.000 0.993 72 R CB 0.845 31.217 30.300 0.121 0.000 1.084 72 R HN 0.495 nan 8.270 nan 0.000 0.487 73 D N -0.355 120.157 120.400 0.186 0.000 2.529 73 D HA -0.029 4.611 4.640 0.001 0.000 0.273 73 D C 0.669 177.056 176.300 0.145 0.000 1.197 73 D CA -0.601 53.471 54.000 0.120 0.000 1.070 73 D CB 0.352 41.193 40.800 0.068 0.000 1.134 73 D HN 0.607 nan 8.370 nan 0.000 0.590 74 E N -0.946 119.269 120.200 0.025 0.000 2.268 74 E HA -0.153 4.198 4.350 0.001 0.000 0.195 74 E C 1.442 178.130 176.600 0.147 0.000 0.995 74 E CA 0.420 56.813 56.400 -0.012 0.000 0.836 74 E CB -0.111 29.536 29.700 -0.087 0.000 0.763 74 E HN 0.177 nan 8.360 nan 0.000 0.491 75 R N 0.542 121.123 120.500 0.136 0.000 2.276 75 R HA 0.047 4.387 4.340 0.001 0.000 0.203 75 R C 1.655 178.043 176.300 0.146 0.000 1.017 75 R CA 0.786 56.971 56.100 0.143 0.000 1.010 75 R CB 0.052 30.403 30.300 0.085 0.000 0.900 75 R HN 0.469 nan 8.270 nan 0.000 0.469 76 Q N -1.118 118.781 119.800 0.165 0.000 2.396 76 Q HA 0.143 4.484 4.340 0.001 0.000 0.220 76 Q C 0.018 176.089 176.000 0.118 0.000 0.900 76 Q CA -0.107 55.766 55.803 0.117 0.000 0.925 76 Q CB 0.272 29.058 28.738 0.081 0.000 1.065 76 Q HN 0.088 nan 8.270 nan 0.000 0.535 77 F N 1.664 121.629 119.950 0.025 0.000 2.602 77 F HA -0.110 4.418 4.527 0.001 0.000 0.367 77 F C 1.058 176.966 175.800 0.181 0.000 1.126 77 F CA 0.753 58.758 58.000 0.009 0.000 1.321 77 F CB 0.778 39.681 39.000 -0.161 0.000 1.094 77 F HN -0.013 nan 8.300 nan 0.000 0.594 78 S N 1.619 117.415 115.700 0.160 0.000 2.855 78 S HA 0.126 4.597 4.470 0.001 0.000 0.249 78 S C -0.228 174.429 174.600 0.095 0.000 1.033 78 S CA -0.909 57.362 58.200 0.117 0.000 1.038 78 S CB -0.661 62.530 63.200 -0.016 0.000 0.960 78 S HN 0.645 nan 8.310 nan 0.000 0.548 79 N N 1.805 120.632 118.700 0.211 0.000 2.444 79 N HA 0.220 4.960 4.740 0.001 0.000 0.255 79 N C -0.108 175.442 175.510 0.067 0.000 1.255 79 N CA -0.517 52.602 53.050 0.116 0.000 0.933 79 N CB 0.659 39.229 38.487 0.138 0.000 1.143 79 N HN 0.282 nan 8.380 nan 0.000 0.453 80 L N 1.076 122.242 121.223 -0.094 0.000 2.514 80 L HA -0.058 4.283 4.340 0.001 0.000 0.280 80 L C 1.956 178.740 176.870 -0.143 0.000 1.223 80 L CA -0.279 54.440 54.840 -0.202 0.000 0.864 80 L CB 0.297 42.126 42.059 -0.383 0.000 1.118 80 L HN 0.501 nan 8.230 nan 0.000 0.494 81 L N 2.417 123.538 121.223 -0.171 0.000 2.187 81 L HA -0.237 4.104 4.340 0.001 0.000 0.213 81 L C 2.157 178.762 176.870 -0.441 0.000 1.100 81 L CA 0.588 55.290 54.840 -0.229 0.000 0.765 81 L CB -0.404 41.548 42.059 -0.178 0.000 0.904 81 L HN 0.624 nan 8.230 nan 0.000 0.437 82 L N 0.248 121.249 121.223 -0.370 0.000 2.083 82 L HA -0.144 4.197 4.340 0.001 0.000 0.209 82 L C 2.463 179.184 176.870 -0.248 0.000 1.083 82 L CA 1.863 56.504 54.840 -0.332 0.000 0.752 82 L CB -0.386 41.533 42.059 -0.234 0.000 0.899 82 L HN 0.220 nan 8.230 nan 0.000 0.433 83 V N -2.039 117.758 119.914 -0.195 0.000 3.041 83 V HA -0.082 4.039 4.120 0.001 0.000 0.260 83 V C 1.958 177.982 176.094 -0.117 0.000 1.105 83 V CA 1.323 63.553 62.300 -0.118 0.000 1.125 83 V CB -1.107 30.677 31.823 -0.065 0.000 0.730 83 V HN 0.740 nan 8.190 nan 0.000 0.479 84 E N -0.369 119.736 120.200 -0.158 0.000 2.479 84 E HA 0.035 4.386 4.350 0.001 0.000 0.193 84 E C 0.358 176.823 176.600 -0.225 0.000 1.049 84 E CA -0.453 55.857 56.400 -0.150 0.000 0.870 84 E CB -0.068 29.570 29.700 -0.105 0.000 0.944 84 E HN 0.579 nan 8.360 nan 0.000 0.492 85 Q N 2.644 122.263 119.800 -0.301 0.000 2.361 85 Q HA 0.147 4.488 4.340 0.001 0.000 0.276 85 Q C -2.083 173.718 176.000 -0.333 0.000 1.022 85 Q CA -1.771 53.800 55.803 -0.388 0.000 0.898 85 Q CB 0.253 28.802 28.738 -0.314 0.000 1.246 85 Q HN 0.197 nan 8.270 nan 0.000 0.410 86 P HA 0.036 nan 4.420 nan 0.000 0.270 86 P C 0.415 177.635 177.300 -0.133 0.000 1.223 86 P CA -0.237 62.692 63.100 -0.285 0.000 0.785 86 P CB 0.615 32.137 31.700 -0.298 0.000 0.923 87 N N 0.601 119.251 118.700 -0.084 0.000 2.205 87 N HA -0.115 4.626 4.740 0.001 0.000 0.186 87 N C 1.462 177.023 175.510 0.085 0.000 1.015 87 N CA 1.556 54.639 53.050 0.054 0.000 0.862 87 N CB -0.975 37.486 38.487 -0.042 0.000 0.986 87 N HN 0.707 nan 8.380 nan 0.000 0.429 88 G N 1.332 110.121 108.800 -0.019 0.000 2.594 88 G HA2 -0.392 3.569 3.960 0.001 0.000 0.297 88 G HA3 -0.392 3.569 3.960 0.001 0.000 0.297 88 G C 0.145 175.101 174.900 0.094 0.000 1.273 88 G CA 0.637 45.745 45.100 0.014 0.000 0.974 88 G HN 0.666 nan 8.290 nan 0.000 0.552 89 N N -0.657 118.123 118.700 0.134 0.000 2.327 89 N HA 0.446 5.186 4.740 0.001 0.000 0.257 89 N C 1.068 176.796 175.510 0.364 0.000 1.281 89 N CA 0.384 53.573 53.050 0.232 0.000 0.942 89 N CB 0.046 38.625 38.487 0.154 0.000 1.199 89 N HN 0.609 nan 8.380 nan 0.000 0.532 90 F N -0.380 119.690 119.950 0.200 0.000 2.171 90 F HA 0.039 4.566 4.527 0.001 0.000 0.300 90 F C 2.251 178.005 175.800 -0.076 0.000 1.090 90 F CA 1.584 59.580 58.000 -0.007 0.000 1.293 90 F CB -0.771 38.105 39.000 -0.207 0.000 1.013 90 F HN 0.621 nan 8.300 nan 0.000 0.486 91 A N -0.150 122.635 122.820 -0.058 0.000 1.933 91 A HA -0.175 4.145 4.320 0.001 0.000 0.218 91 A C 2.053 179.555 177.584 -0.136 0.000 1.175 91 A CA 1.855 53.807 52.037 -0.140 0.000 0.628 91 A CB -0.889 18.100 19.000 -0.018 0.000 0.814 91 A HN 0.417 nan 8.150 nan 0.000 0.444 92 D N -0.618 119.760 120.400 -0.036 0.000 2.117 92 D HA -0.099 4.541 4.640 0.001 0.000 0.197 92 D C 1.879 178.148 176.300 -0.051 0.000 0.987 92 D CA 1.827 55.820 54.000 -0.012 0.000 0.829 92 D CB -0.512 40.316 40.800 0.046 0.000 0.961 92 D HN 0.369 nan 8.370 nan 0.000 0.460 93 T N 1.335 115.858 114.554 -0.052 0.000 2.777 93 T HA -0.067 4.284 4.350 0.001 0.000 0.266 93 T C 1.989 176.547 174.700 -0.237 0.000 1.040 93 T CA 0.294 62.351 62.100 -0.072 0.000 1.141 93 T CB 0.115 68.992 68.868 0.015 0.000 0.868 93 T HN 0.057 nan 8.240 nan 0.000 0.444 94 I N 1.580 121.885 120.570 -0.442 0.000 2.252 94 I HA -0.056 4.114 4.170 0.001 0.000 0.245 94 I C 2.891 178.861 176.117 -0.243 0.000 1.102 94 I CA 0.951 62.001 61.300 -0.417 0.000 1.385 94 I CB -1.599 36.037 38.000 -0.606 0.000 1.064 94 I HN 0.163 nan 8.210 nan 0.000 0.414 95 A N 0.848 123.506 122.820 -0.270 0.000 1.883 95 A HA -0.265 4.056 4.320 0.001 0.000 0.217 95 A C 2.561 179.815 177.584 -0.550 0.000 1.186 95 A CA 2.018 53.797 52.037 -0.431 0.000 0.624 95 A CB -0.757 18.050 19.000 -0.322 0.000 0.822 95 A HN 0.358 nan 8.150 nan 0.000 0.444 96 R N -1.040 119.315 120.500 -0.241 0.000 2.081 96 R HA -0.226 4.114 4.340 0.001 0.000 0.235 96 R C 2.402 178.691 176.300 -0.018 0.000 1.131 96 R CA 2.013 58.060 56.100 -0.088 0.000 0.960 96 R CB -0.285 29.994 30.300 -0.035 0.000 0.856 96 R HN 0.539 nan 8.270 nan 0.000 0.436 97 Q N -0.384 119.411 119.800 -0.008 0.000 2.050 97 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 97 Q C 1.758 177.869 176.000 0.185 0.000 0.980 97 Q CA 1.890 57.750 55.803 0.095 0.000 0.840 97 Q CB -0.591 28.213 28.738 0.111 0.000 0.898 97 Q HN 0.480 nan 8.270 nan 0.000 0.424 98 Y N -0.300 119.997 120.300 -0.005 0.000 2.181 98 Y HA -0.211 4.339 4.550 0.002 0.000 0.288 98 Y C 1.539 177.606 175.900 0.279 0.000 1.146 98 Y CA 1.467 59.612 58.100 0.075 0.000 1.164 98 Y CB -0.403 38.035 38.460 -0.037 0.000 0.982 98 Y HN 0.140 nan 8.280 nan 0.000 0.515 99 F N -0.255 119.774 119.950 0.132 0.000 2.134 99 F HA -0.240 4.288 4.527 0.001 0.000 0.299 99 F C 2.390 178.338 175.800 0.246 0.000 1.097 99 F CA 0.671 58.812 58.000 0.235 0.000 1.264 99 F CB -1.161 38.013 39.000 0.290 0.000 1.001 99 F HN 0.080 nan 8.300 nan 0.000 0.479 100 I N 0.077 120.808 120.570 0.268 0.000 2.286 100 I HA -0.211 3.959 4.170 0.001 0.000 0.245 100 I C 1.984 178.191 176.117 0.149 0.000 1.104 100 I CA 1.274 62.626 61.300 0.086 0.000 1.397 100 I CB -1.158 36.827 38.000 -0.026 0.000 1.072 100 I HN 0.068 nan 8.210 nan 0.000 0.417 101 D N 1.328 121.872 120.400 0.240 0.000 2.097 101 D HA -0.126 4.514 4.640 0.001 0.000 0.195 101 D C 2.284 178.743 176.300 0.264 0.000 0.989 101 D CA 1.603 55.797 54.000 0.323 0.000 0.827 101 D CB -0.165 40.854 40.800 0.364 0.000 0.966 101 D HN 0.269 nan 8.370 nan 0.000 0.456 102 A N 0.332 123.244 122.820 0.154 0.000 1.908 102 A HA -0.197 4.123 4.320 0.001 0.000 0.218 102 A C 2.179 179.972 177.584 0.348 0.000 1.181 102 A CA 1.650 53.746 52.037 0.098 0.000 0.627 102 A CB -1.257 17.567 19.000 -0.293 0.000 0.818 102 A HN 0.412 nan 8.150 nan 0.000 0.445 103 W N 0.010 121.490 121.300 0.299 0.000 2.379 103 W HA -0.165 4.497 4.660 0.004 0.000 0.307 103 W C 2.225 178.739 176.519 -0.009 0.000 1.200 103 W CA 2.060 59.495 57.345 0.149 0.000 1.297 103 W CB -0.559 28.819 29.460 -0.137 0.000 1.140 103 W HN 0.594 nan 8.180 nan 0.000 0.507 104 H N -1.460 117.644 119.070 0.057 0.000 2.352 104 H HA -0.219 4.337 4.556 0.000 0.000 0.299 104 H C 2.209 177.384 175.328 -0.255 0.000 1.097 104 H CA 1.942 57.790 56.048 -0.334 0.000 1.311 104 H CB -0.301 29.516 29.762 0.093 0.000 1.377 104 H HN -0.030 nan 8.280 nan 0.000 0.504 105 V N 0.814 120.817 119.914 0.148 0.000 2.255 105 V HA -0.310 3.810 4.120 0.001 0.000 0.247 105 V C 2.660 178.775 176.094 0.035 0.000 1.051 105 V CA 1.744 64.123 62.300 0.131 0.000 1.018 105 V CB -0.901 31.006 31.823 0.140 0.000 0.641 105 V HN 0.562 nan 8.190 nan 0.000 0.445 106 A N -0.381 122.434 122.820 -0.008 0.000 1.908 106 A HA -0.214 4.106 4.320 0.001 0.000 0.218 106 A C 2.163 179.646 177.584 -0.168 0.000 1.181 106 A CA 2.285 54.294 52.037 -0.047 0.000 0.627 106 A CB -0.581 18.429 19.000 0.018 0.000 0.818 106 A HN 0.471 nan 8.150 nan 0.000 0.445 107 L N -1.522 119.451 121.223 -0.418 0.000 1.988 107 L HA -0.027 4.314 4.340 0.001 0.000 0.207 107 L C 2.175 178.899 176.870 -0.244 0.000 1.071 107 L CA 2.046 56.560 54.840 -0.544 0.000 0.744 107 L CB -0.799 40.569 42.059 -1.152 0.000 0.893 107 L HN 0.301 nan 8.230 nan 0.000 0.433 108 F N 0.056 119.952 119.950 -0.090 0.000 2.216 108 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 108 F C 2.515 178.309 175.800 -0.009 0.000 1.085 108 F CA 1.424 59.411 58.000 -0.022 0.000 1.326 108 F CB -1.875 37.123 39.000 -0.004 0.000 1.027 108 F HN 0.092 nan 8.300 nan 0.000 0.497 109 T N -0.179 114.464 114.554 0.147 0.000 2.699 109 T HA -0.211 4.139 4.350 0.001 0.000 0.268 109 T C 2.145 176.882 174.700 0.063 0.000 1.036 109 T CA 1.624 63.776 62.100 0.087 0.000 1.147 109 T CB -0.171 68.729 68.868 0.053 0.000 0.862 109 T HN 0.247 nan 8.240 nan 0.000 0.446 110 R N -0.299 120.227 120.500 0.042 0.000 2.140 110 R HA 0.221 4.562 4.340 0.001 0.000 0.213 110 R C 2.109 178.443 176.300 0.057 0.000 1.059 110 R CA 0.236 56.356 56.100 0.033 0.000 1.000 110 R CB -0.255 30.049 30.300 0.006 0.000 0.910 110 R HN 0.182 nan 8.270 nan 0.000 0.455 111 L N 1.678 122.959 121.223 0.095 0.000 2.291 111 L HA -0.029 4.312 4.340 0.001 0.000 0.214 111 L C 2.054 179.003 176.870 0.133 0.000 1.120 111 L CA 1.382 56.309 54.840 0.145 0.000 0.799 111 L CB -0.230 41.975 42.059 0.243 0.000 0.925 111 L HN 0.173 nan 8.230 nan 0.000 0.446 112 M N -2.311 117.355 119.600 0.110 0.000 2.686 112 M HA 0.096 4.576 4.480 0.001 0.000 0.246 112 M C 1.302 177.627 176.300 0.042 0.000 1.096 112 M CA 1.555 56.893 55.300 0.063 0.000 1.076 112 M CB -0.944 31.681 32.600 0.042 0.000 1.504 112 M HN 0.198 nan 8.290 nan 0.000 0.524 113 E N 1.234 121.461 120.200 0.045 0.000 2.451 113 E HA 0.237 4.588 4.350 0.001 0.000 0.194 113 E C 0.626 177.245 176.600 0.030 0.000 1.027 113 E CA 0.314 56.732 56.400 0.030 0.000 0.914 113 E CB -0.171 29.543 29.700 0.024 0.000 1.054 113 E HN 0.574 nan 8.360 nan 0.000 0.461 114 S N -0.261 115.466 115.700 0.045 0.000 2.560 114 S HA 0.104 4.574 4.470 0.001 0.000 0.284 114 S C 1.244 175.863 174.600 0.031 0.000 1.327 114 S CA -0.210 58.017 58.200 0.045 0.000 1.055 114 S CB 0.698 63.946 63.200 0.080 0.000 0.868 114 S HN 0.554 nan 8.310 nan 0.000 0.506 115 R N 1.385 121.898 120.500 0.022 0.000 2.235 115 R HA 0.012 4.353 4.340 0.001 0.000 0.213 115 R C 0.248 176.566 176.300 0.031 0.000 1.059 115 R CA 0.604 56.715 56.100 0.019 0.000 0.997 115 R CB -0.003 30.303 30.300 0.010 0.000 0.884 115 R HN 0.644 nan 8.270 nan 0.000 0.462 116 D N 0.993 121.424 120.400 0.051 0.000 2.336 116 D HA 0.034 4.675 4.640 0.001 0.000 0.249 116 D C -1.650 174.676 176.300 0.044 0.000 1.213 116 D CA -2.098 51.950 54.000 0.079 0.000 0.870 116 D CB 1.593 42.483 40.800 0.150 0.000 1.076 116 D HN -0.039 nan 8.370 nan 0.000 0.483 117 P HA -0.155 nan 4.420 nan 0.000 0.217 117 P C 1.036 178.276 177.300 -0.099 0.000 1.150 117 P CA 1.081 64.161 63.100 -0.033 0.000 0.832 117 P CB 0.601 32.282 31.700 -0.032 0.000 0.787 118 Q N -0.288 119.396 119.800 -0.193 0.000 2.079 118 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 118 Q C 2.442 178.253 176.000 -0.315 0.000 0.974 118 Q CA 1.176 56.721 55.803 -0.431 0.000 0.840 118 Q CB -1.184 26.901 28.738 -1.089 0.000 0.898 118 Q HN 0.232 nan 8.270 nan 0.000 0.430 119 L N -0.384 120.781 121.223 -0.097 0.000 2.046 119 L HA -0.175 4.165 4.340 0.001 0.000 0.208 119 L C 2.244 179.160 176.870 0.077 0.000 1.077 119 L CA 1.030 55.945 54.840 0.125 0.000 0.747 119 L CB -0.624 41.608 42.059 0.288 0.000 0.896 119 L HN 0.257 nan 8.230 nan 0.000 0.432 120 A N -0.008 122.831 122.820 0.031 0.000 1.883 120 A HA -0.222 4.098 4.320 0.001 0.000 0.217 120 A C 2.492 180.052 177.584 -0.040 0.000 1.186 120 A CA 1.923 53.969 52.037 0.015 0.000 0.624 120 A CB -0.734 18.269 19.000 0.005 0.000 0.822 120 A HN 0.428 nan 8.150 nan 0.000 0.444 121 A N -0.230 122.537 122.820 -0.089 0.000 1.898 121 A HA -0.037 4.284 4.320 0.001 0.000 0.216 121 A C 2.118 179.594 177.584 -0.180 0.000 1.181 121 A CA 1.455 53.416 52.037 -0.126 0.000 0.620 121 A CB -0.609 18.306 19.000 -0.141 0.000 0.819 121 A HN 0.496 nan 8.150 nan 0.000 0.442 122 I N -0.026 120.404 120.570 -0.233 0.000 2.226 122 I HA -0.234 3.936 4.170 0.001 0.000 0.245 122 I C 2.585 178.465 176.117 -0.394 0.000 1.100 122 I CA 1.529 62.600 61.300 -0.381 0.000 1.374 122 I CB -0.260 37.394 38.000 -0.576 0.000 1.057 122 I HN 0.215 nan 8.210 nan 0.000 0.413 123 S N 0.698 116.268 115.700 -0.216 0.000 2.402 123 S HA -0.091 4.380 4.470 0.001 0.000 0.229 123 S C 2.245 176.727 174.600 -0.198 0.000 1.021 123 S CA 1.122 59.203 58.200 -0.199 0.000 0.974 123 S CB -0.301 62.977 63.200 0.130 0.000 0.800 123 S HN 0.536 nan 8.310 nan 0.000 0.484 124 A N 1.911 124.653 122.820 -0.131 0.000 1.933 124 A HA -0.107 4.213 4.320 0.001 0.000 0.218 124 A C 2.066 179.569 177.584 -0.134 0.000 1.175 124 A CA 1.330 53.309 52.037 -0.096 0.000 0.628 124 A CB -0.339 18.619 19.000 -0.071 0.000 0.814 124 A HN 0.430 nan 8.150 nan 0.000 0.444 125 K N -0.356 119.928 120.400 -0.192 0.000 2.001 125 K HA 0.003 4.324 4.320 0.001 0.000 0.208 125 K C 2.370 178.820 176.600 -0.250 0.000 1.048 125 K CA 1.081 57.249 56.287 -0.199 0.000 0.932 125 K CB -0.356 32.014 32.500 -0.215 0.000 0.715 125 K HN 0.393 nan 8.250 nan 0.000 0.437 126 A N 1.574 124.141 122.820 -0.422 0.000 1.940 126 A HA -0.190 4.130 4.320 0.001 0.000 0.219 126 A C 2.138 179.499 177.584 -0.371 0.000 1.176 126 A CA 1.346 53.036 52.037 -0.577 0.000 0.631 126 A CB -0.551 17.687 19.000 -1.270 0.000 0.814 126 A HN 0.312 nan 8.150 nan 0.000 0.446 127 I N -0.103 120.326 120.570 -0.235 0.000 2.208 127 I HA -0.239 3.931 4.170 0.001 0.000 0.245 127 I C 2.131 178.267 176.117 0.031 0.000 1.097 127 I CA 1.829 63.152 61.300 0.039 0.000 1.363 127 I CB -0.275 37.783 38.000 0.096 0.000 1.051 127 I HN 0.276 nan 8.210 nan 0.000 0.413 128 K N 0.108 120.502 120.400 -0.009 0.000 2.097 128 K HA -0.196 4.125 4.320 0.001 0.000 0.206 128 K C 2.013 178.669 176.600 0.093 0.000 1.049 128 K CA 1.901 58.221 56.287 0.055 0.000 0.933 128 K CB -0.225 32.293 32.500 0.030 0.000 0.717 128 K HN 0.487 nan 8.250 nan 0.000 0.442 129 E N 0.636 120.797 120.200 -0.065 0.000 2.046 129 E HA -0.119 4.231 4.350 0.001 0.000 0.190 129 E C 2.095 178.386 176.600 -0.514 0.000 0.982 129 E CA 0.870 57.135 56.400 -0.226 0.000 0.800 129 E CB -0.109 29.459 29.700 -0.222 0.000 0.756 129 E HN 0.300 nan 8.360 nan 0.000 0.449 130 A N 1.583 124.236 122.820 -0.277 0.000 1.948 130 A HA -0.247 4.073 4.320 0.001 0.000 0.220 130 A C 2.040 179.660 177.584 0.059 0.000 1.177 130 A CA 1.490 53.490 52.037 -0.062 0.000 0.636 130 A CB -0.466 18.720 19.000 0.311 0.000 0.815 130 A HN 0.089 nan 8.150 nan 0.000 0.449 131 R N -2.064 118.485 120.500 0.081 0.000 2.081 131 R HA -0.144 4.197 4.340 0.001 0.000 0.235 131 R C 2.020 178.378 176.300 0.096 0.000 1.131 131 R CA 1.753 57.908 56.100 0.093 0.000 0.960 131 R CB -0.499 29.831 30.300 0.050 0.000 0.856 131 R HN 0.696 nan 8.270 nan 0.000 0.436 132 Y N 0.067 120.377 120.300 0.017 0.000 2.181 132 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 132 Y C 2.306 178.361 175.900 0.258 0.000 1.146 132 Y CA 1.826 59.989 58.100 0.106 0.000 1.164 132 Y CB -0.314 38.195 38.460 0.082 0.000 0.982 132 Y HN 0.282 nan 8.280 nan 0.000 0.515 133 H N -1.485 117.795 119.070 0.349 0.000 2.353 133 H HA -0.187 4.370 4.556 0.001 0.000 0.300 133 H C 2.088 177.639 175.328 0.371 0.000 1.090 133 H CA 0.979 57.227 56.048 0.334 0.000 1.327 133 H CB -0.228 29.716 29.762 0.303 0.000 1.383 133 H HN 0.217 nan 8.280 nan 0.000 0.508 134 L N 1.409 122.884 121.223 0.421 0.000 2.046 134 L HA -0.148 4.193 4.340 0.001 0.000 0.208 134 L C 2.291 179.343 176.870 0.303 0.000 1.077 134 L CA 1.423 56.476 54.840 0.356 0.000 0.747 134 L CB -0.336 41.882 42.059 0.265 0.000 0.896 134 L HN 0.066 nan 8.230 nan 0.000 0.432 135 R N -1.493 119.149 120.500 0.238 0.000 2.091 135 R HA -0.217 4.124 4.340 0.001 0.000 0.238 135 R C 2.291 178.711 176.300 0.200 0.000 1.136 135 R CA 1.978 58.175 56.100 0.160 0.000 0.959 135 R CB -0.731 29.619 30.300 0.083 0.000 0.856 135 R HN 0.437 nan 8.270 nan 0.000 0.437 136 F N 1.616 121.673 119.950 0.178 0.000 2.113 136 F HA -0.231 4.296 4.527 0.000 0.000 0.297 136 F C 2.557 178.509 175.800 0.254 0.000 1.103 136 F CA 1.840 59.972 58.000 0.220 0.000 1.248 136 F CB -0.356 38.808 39.000 0.272 0.000 0.999 136 F HN -0.018 nan 8.300 nan 0.000 0.475 137 S N 0.395 116.255 115.700 0.268 0.000 2.357 137 S HA -0.193 4.277 4.470 0.001 0.000 0.221 137 S C 2.254 176.826 174.600 -0.047 0.000 1.031 137 S CA 0.958 59.231 58.200 0.123 0.000 0.982 137 S CB -0.823 62.589 63.200 0.353 0.000 0.853 137 S HN 0.533 nan 8.310 nan 0.000 0.458 138 R N 1.510 122.015 120.500 0.009 0.000 2.081 138 R HA -0.023 4.318 4.340 0.001 0.000 0.235 138 R C 2.515 178.669 176.300 -0.242 0.000 1.131 138 R CA 1.489 57.429 56.100 -0.266 0.000 0.960 138 R CB -1.162 29.124 30.300 -0.024 0.000 0.856 138 R HN 0.541 nan 8.270 nan 0.000 0.436 139 G N -0.139 108.551 108.800 -0.184 0.000 2.476 139 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 139 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 139 G C 0.987 175.646 174.900 -0.401 0.000 1.164 139 G CA 0.874 45.801 45.100 -0.289 0.000 0.768 139 G HN 0.488 nan 8.290 nan 0.000 0.560 140 W N -0.043 121.050 121.300 -0.344 0.000 2.436 140 W HA 0.189 4.849 4.660 0.000 0.000 0.284 140 W C 2.408 178.766 176.519 -0.268 0.000 1.225 140 W CA 0.137 57.294 57.345 -0.314 0.000 1.271 140 W CB -0.236 28.948 29.460 -0.460 0.000 1.114 140 W HN 0.195 nan 8.180 nan 0.000 0.559 141 L N 1.019 122.165 121.223 -0.128 0.000 2.013 141 L HA -0.248 4.092 4.340 0.001 0.000 0.212 141 L C 2.038 178.821 176.870 -0.144 0.000 1.073 141 L CA 2.135 56.852 54.840 -0.206 0.000 0.753 141 L CB -0.742 41.033 42.059 -0.473 0.000 0.890 141 L HN 0.021 nan 8.230 nan 0.000 0.432 142 E N -0.928 119.169 120.200 -0.173 0.000 2.072 142 E HA -0.191 4.160 4.350 0.001 0.000 0.190 142 E C 2.331 178.869 176.600 -0.103 0.000 0.982 142 E CA 1.001 57.319 56.400 -0.136 0.000 0.803 142 E CB -0.137 29.473 29.700 -0.151 0.000 0.755 142 E HN 0.478 nan 8.360 nan 0.000 0.453 143 R N 0.432 120.854 120.500 -0.130 0.000 2.081 143 R HA -0.079 4.262 4.340 0.001 0.000 0.235 143 R C 2.429 178.753 176.300 0.040 0.000 1.131 143 R CA 0.957 56.995 56.100 -0.103 0.000 0.960 143 R CB -0.155 29.965 30.300 -0.301 0.000 0.856 143 R HN 0.178 nan 8.270 nan 0.000 0.436 144 L N -1.189 120.105 121.223 0.119 0.000 2.068 144 L HA 0.015 4.355 4.340 0.001 0.000 0.204 144 L C 2.586 179.486 176.870 0.050 0.000 1.076 144 L CA 1.204 56.122 54.840 0.129 0.000 0.753 144 L CB -0.819 41.334 42.059 0.157 0.000 0.910 144 L HN 0.327 nan 8.230 nan 0.000 0.439 145 G N -0.065 108.741 108.800 0.010 0.000 2.440 145 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 145 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 145 G C 1.067 175.962 174.900 -0.009 0.000 1.154 145 G CA 0.808 45.904 45.100 -0.007 0.000 0.767 145 G HN 0.317 nan 8.290 nan 0.000 0.552 146 N N 0.235 118.925 118.700 -0.017 0.000 2.538 146 N HA 0.328 5.068 4.740 0.001 0.000 0.291 146 N C 1.043 176.545 175.510 -0.013 0.000 1.323 146 N CA 0.458 53.496 53.050 -0.020 0.000 0.934 146 N CB 0.303 38.769 38.487 -0.035 0.000 1.255 146 N HN 0.153 nan 8.380 nan 0.000 0.509 147 G N -0.967 107.836 108.800 0.006 0.000 2.606 147 G HA2 0.152 4.112 3.960 0.001 0.000 0.213 147 G HA3 0.152 4.112 3.960 0.001 0.000 0.213 147 G C 0.169 175.079 174.900 0.017 0.000 2.020 147 G CA 0.389 45.499 45.100 0.017 0.000 0.814 147 G HN 0.389 nan 8.290 nan 0.000 0.685 148 T N -1.569 113.002 114.554 0.028 0.000 2.948 148 T HA 0.407 4.757 4.350 0.001 0.000 0.285 148 T C 0.508 175.221 174.700 0.021 0.000 1.019 148 T CA -0.115 61.998 62.100 0.023 0.000 1.013 148 T CB 1.837 70.722 68.868 0.029 0.000 1.117 148 T HN 0.058 nan 8.240 nan 0.000 0.533 149 D N 0.363 120.773 120.400 0.016 0.000 2.116 149 D HA -0.121 4.520 4.640 0.001 0.000 0.193 149 D C 2.289 178.601 176.300 0.020 0.000 0.998 149 D CA 0.943 54.952 54.000 0.014 0.000 0.836 149 D CB -0.586 40.221 40.800 0.012 0.000 0.951 149 D HN 0.342 nan 8.370 nan 0.000 0.449 150 V N 1.384 121.313 119.914 0.025 0.000 2.255 150 V HA -0.265 3.855 4.120 0.001 0.000 0.247 150 V C 2.689 178.806 176.094 0.039 0.000 1.051 150 V CA 2.237 64.555 62.300 0.030 0.000 1.018 150 V CB -0.762 31.080 31.823 0.032 0.000 0.641 150 V HN 0.302 nan 8.190 nan 0.000 0.445 151 S N 0.632 116.360 115.700 0.046 0.000 2.402 151 S HA -0.077 4.393 4.470 0.001 0.000 0.229 151 S C 2.091 176.719 174.600 0.046 0.000 1.021 151 S CA 1.342 59.578 58.200 0.060 0.000 0.974 151 S CB -0.817 62.432 63.200 0.081 0.000 0.800 151 S HN 0.547 nan 8.310 nan 0.000 0.484 152 G N 1.052 109.872 108.800 0.032 0.000 2.422 152 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 152 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 152 G C 1.484 176.395 174.900 0.018 0.000 1.146 152 G CA 0.830 45.941 45.100 0.019 0.000 0.769 152 G HN 0.617 nan 8.290 nan 0.000 0.547 153 Q N 0.146 119.959 119.800 0.022 0.000 2.046 153 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 153 Q C 2.487 178.504 176.000 0.029 0.000 0.975 153 Q CA 1.316 57.132 55.803 0.022 0.000 0.836 153 Q CB -0.129 28.622 28.738 0.022 0.000 0.896 153 Q HN 0.418 nan 8.270 nan 0.000 0.428 154 K N -0.156 120.266 120.400 0.036 0.000 2.057 154 K HA -0.172 4.149 4.320 0.001 0.000 0.207 154 K C 2.052 178.673 176.600 0.036 0.000 1.049 154 K CA 1.477 57.789 56.287 0.042 0.000 0.931 154 K CB -0.130 32.403 32.500 0.054 0.000 0.714 154 K HN 0.184 nan 8.250 nan 0.000 0.440 155 M N 1.217 120.834 119.600 0.028 0.000 2.132 155 M HA -0.173 4.307 4.480 0.001 0.000 0.263 155 M C 2.134 178.451 176.300 0.027 0.000 1.065 155 M CA 1.662 56.970 55.300 0.014 0.000 1.122 155 M CB -0.191 32.412 32.600 0.006 0.000 1.365 155 M HN -0.028 nan 8.290 nan 0.000 0.411 156 Q N 0.072 119.889 119.800 0.028 0.000 2.020 156 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 156 Q C 2.037 178.067 176.000 0.051 0.000 0.982 156 Q CA 2.253 58.074 55.803 0.031 0.000 0.838 156 Q CB -0.400 28.344 28.738 0.011 0.000 0.899 156 Q HN 0.669 nan 8.270 nan 0.000 0.423 157 Q N -0.679 119.150 119.800 0.048 0.000 2.112 157 Q HA -0.205 4.136 4.340 0.001 0.000 0.206 157 Q C 2.025 178.077 176.000 0.088 0.000 0.987 157 Q CA 1.678 57.519 55.803 0.062 0.000 0.858 157 Q CB -0.377 28.392 28.738 0.053 0.000 0.905 157 Q HN 0.527 nan 8.270 nan 0.000 0.420 158 A N 0.696 123.561 122.820 0.075 0.000 1.883 158 A HA -0.202 4.119 4.320 0.001 0.000 0.217 158 A C 2.026 179.696 177.584 0.143 0.000 1.186 158 A CA 1.334 53.417 52.037 0.078 0.000 0.624 158 A CB -0.692 18.319 19.000 0.018 0.000 0.822 158 A HN 0.339 nan 8.150 nan 0.000 0.444 159 I N 0.030 120.701 120.570 0.169 0.000 2.179 159 I HA -0.288 3.883 4.170 0.001 0.000 0.242 159 I C 2.148 178.519 176.117 0.422 0.000 1.088 159 I CA 1.416 62.933 61.300 0.363 0.000 1.357 159 I CB -0.495 37.698 38.000 0.323 0.000 1.051 159 I HN 0.303 nan 8.210 nan 0.000 0.409 160 N N 0.922 119.760 118.700 0.231 0.000 2.120 160 N HA -0.227 4.514 4.740 0.001 0.000 0.188 160 N C 1.748 177.403 175.510 0.242 0.000 1.024 160 N CA 1.244 54.406 53.050 0.187 0.000 0.852 160 N CB -0.346 38.197 38.487 0.093 0.000 1.003 160 N HN 0.361 nan 8.380 nan 0.000 0.424 161 K N 0.581 121.115 120.400 0.223 0.000 2.155 161 K HA 0.046 4.367 4.320 0.001 0.000 0.203 161 K C 1.582 178.355 176.600 0.288 0.000 1.052 161 K CA 0.651 57.064 56.287 0.210 0.000 0.948 161 K CB 0.052 32.652 32.500 0.167 0.000 0.728 161 K HN 0.123 nan 8.250 nan 0.000 0.448 162 L N -0.188 121.267 121.223 0.386 0.000 2.477 162 L HA -0.011 4.329 4.340 0.001 0.000 0.220 162 L C 2.084 179.243 176.870 0.482 0.000 1.106 162 L CA -0.165 54.974 54.840 0.497 0.000 0.851 162 L CB -0.246 42.119 42.059 0.510 0.000 0.994 162 L HN 0.404 nan 8.230 nan 0.000 0.462 163 W N 2.649 124.089 121.300 0.233 0.000 2.321 163 W HA -0.272 4.388 4.660 0.001 0.000 0.306 163 W C 2.512 178.989 176.519 -0.069 0.000 1.217 163 W CA 2.133 59.536 57.345 0.098 0.000 1.257 163 W CB -0.069 29.451 29.460 0.099 0.000 1.145 163 W HN 0.292 nan 8.180 nan 0.000 0.509 164 R N -0.536 119.896 120.500 -0.114 0.000 2.159 164 R HA -0.203 4.138 4.340 0.001 0.000 0.237 164 R C 1.725 177.615 176.300 -0.682 0.000 1.131 164 R CA 1.746 57.544 56.100 -0.504 0.000 0.982 164 R CB -1.554 28.241 30.300 -0.841 0.000 0.868 164 R HN 0.119 nan 8.270 nan 0.000 0.453 165 F N 2.148 121.923 119.950 -0.291 0.000 2.780 165 F HA 0.056 4.583 4.527 0.000 0.000 0.299 165 F C 2.335 177.856 175.800 -0.465 0.000 1.146 165 F CA 1.154 58.959 58.000 -0.325 0.000 1.428 165 F CB -0.116 38.755 39.000 -0.214 0.000 1.115 165 F HN 0.157 nan 8.300 nan 0.000 0.583 166 T N -2.666 111.596 114.554 -0.487 0.000 2.995 166 T HA -0.006 4.344 4.350 0.001 0.000 0.269 166 T C 2.253 176.501 174.700 -0.754 0.000 1.091 166 T CA 0.765 62.376 62.100 -0.816 0.000 1.128 166 T CB -0.479 67.649 68.868 -1.233 0.000 0.891 166 T HN 0.172 nan 8.240 nan 0.000 0.492 167 A N 1.957 124.490 122.820 -0.477 0.000 1.948 167 A HA -0.188 4.132 4.320 0.001 0.000 0.220 167 A C 2.281 179.662 177.584 -0.339 0.000 1.177 167 A CA 1.947 53.815 52.037 -0.282 0.000 0.636 167 A CB -0.927 17.965 19.000 -0.181 0.000 0.815 167 A HN 0.672 nan 8.150 nan 0.000 0.449 168 E N -0.315 119.640 120.200 -0.408 0.000 2.268 168 E HA -0.111 4.240 4.350 0.001 0.000 0.195 168 E C 1.737 177.977 176.600 -0.601 0.000 0.995 168 E CA 0.579 56.739 56.400 -0.399 0.000 0.836 168 E CB -0.210 29.288 29.700 -0.337 0.000 0.763 168 E HN 0.694 nan 8.360 nan 0.000 0.491 169 L N -0.346 120.265 121.223 -1.019 0.000 2.191 169 L HA -0.145 4.195 4.340 0.001 0.000 0.212 169 L C 1.084 177.335 176.870 -1.031 0.000 1.103 169 L CA 0.860 54.808 54.840 -1.486 0.000 0.769 169 L CB -0.121 40.533 42.059 -2.342 0.000 0.908 169 L HN 0.200 nan 8.230 nan 0.000 0.438 170 F N -1.899 117.906 119.950 -0.241 0.000 2.729 170 F HA 0.200 4.727 4.527 0.000 0.000 0.315 170 F C 0.658 176.413 175.800 -0.074 0.000 1.102 170 F CA -1.536 56.399 58.000 -0.109 0.000 1.204 170 F CB -0.370 38.542 39.000 -0.146 0.000 1.052 170 F HN -0.101 nan 8.300 nan 0.000 0.551 171 D N 1.916 122.302 120.400 -0.023 0.000 2.417 171 D HA 0.415 5.056 4.640 0.001 0.000 0.250 171 D C -0.120 176.192 176.300 0.020 0.000 1.166 171 D CA 0.208 54.198 54.000 -0.017 0.000 0.881 171 D CB 0.885 41.637 40.800 -0.080 0.000 1.164 171 D HN 0.218 nan 8.370 nan 0.000 0.467 172 A N 3.868 126.709 122.820 0.033 0.000 2.331 172 A HA 0.538 4.859 4.320 0.001 0.000 0.320 172 A C -0.704 176.896 177.584 0.027 0.000 1.138 172 A CA -0.857 51.206 52.037 0.043 0.000 0.790 172 A CB 1.072 20.101 19.000 0.049 0.000 1.206 172 A HN 0.748 nan 8.150 nan 0.000 0.470 173 D N 0.558 120.976 120.400 0.031 0.000 2.592 173 D HA 0.259 4.900 4.640 0.001 0.000 0.259 173 D C 0.942 177.255 176.300 0.022 0.000 1.144 173 D CA -0.108 53.904 54.000 0.020 0.000 1.080 173 D CB 0.268 41.076 40.800 0.014 0.000 1.225 173 D HN 0.547 nan 8.370 nan 0.000 0.619 174 E N -0.157 120.051 120.200 0.014 0.000 2.204 174 E HA -0.157 4.193 4.350 0.001 0.000 0.195 174 E C 1.925 178.529 176.600 0.008 0.000 0.990 174 E CA 0.840 57.245 56.400 0.008 0.000 0.821 174 E CB -0.378 29.324 29.700 0.004 0.000 0.750 174 E HN 0.520 nan 8.360 nan 0.000 0.477 175 I N 2.243 122.826 120.570 0.021 0.000 2.142 175 I HA -0.249 3.921 4.170 0.001 0.000 0.240 175 I C 2.121 178.247 176.117 0.014 0.000 1.078 175 I CA 1.445 62.762 61.300 0.028 0.000 1.343 175 I CB -0.371 37.668 38.000 0.064 0.000 1.046 175 I HN 0.018 nan 8.210 nan 0.000 0.405 176 D N 1.097 121.533 120.400 0.060 0.000 2.126 176 D HA -0.210 4.430 4.640 0.001 0.000 0.190 176 D C 2.231 178.515 176.300 -0.026 0.000 1.001 176 D CA 1.720 55.749 54.000 0.047 0.000 0.841 176 D CB -0.275 40.588 40.800 0.104 0.000 0.949 176 D HN 0.351 nan 8.370 nan 0.000 0.446 177 I N 1.207 121.773 120.570 -0.006 0.000 2.202 177 I HA -0.227 3.943 4.170 0.001 0.000 0.242 177 I C 2.616 178.714 176.117 -0.032 0.000 1.091 177 I CA 1.016 62.308 61.300 -0.014 0.000 1.368 177 I CB -0.218 37.781 38.000 -0.001 0.000 1.058 177 I HN -0.084 nan 8.210 nan 0.000 0.410 178 A N 0.839 123.640 122.820 -0.033 0.000 1.902 178 A HA -0.163 4.158 4.320 0.001 0.000 0.217 178 A C 2.289 179.836 177.584 -0.062 0.000 1.181 178 A CA 1.496 53.510 52.037 -0.038 0.000 0.623 178 A CB -0.875 18.108 19.000 -0.028 0.000 0.818 178 A HN 0.383 nan 8.150 nan 0.000 0.443 179 L N -0.830 120.331 121.223 -0.102 0.000 2.093 179 L HA -0.115 4.226 4.340 0.001 0.000 0.208 179 L C 2.877 179.658 176.870 -0.149 0.000 1.085 179 L CA 1.344 56.090 54.840 -0.156 0.000 0.755 179 L CB -0.349 41.535 42.059 -0.291 0.000 0.904 179 L HN 0.494 nan 8.230 nan 0.000 0.435 180 S N -0.150 115.470 115.700 -0.133 0.000 2.399 180 S HA -0.192 4.278 4.470 0.001 0.000 0.231 180 S C 1.781 176.350 174.600 -0.052 0.000 1.022 180 S CA 1.297 59.445 58.200 -0.088 0.000 0.983 180 S CB -0.093 63.073 63.200 -0.056 0.000 0.803 180 S HN 0.445 nan 8.310 nan 0.000 0.480 181 E N 0.171 120.344 120.200 -0.045 0.000 2.274 181 E HA -0.059 4.292 4.350 0.001 0.000 0.194 181 E C 1.560 178.143 176.600 -0.029 0.000 0.996 181 E CA 0.834 57.216 56.400 -0.029 0.000 0.840 181 E CB 0.003 29.689 29.700 -0.023 0.000 0.772 181 E HN 0.648 nan 8.360 nan 0.000 0.491 182 E N -0.556 119.620 120.200 -0.039 0.000 2.479 182 E HA 0.065 4.415 4.350 0.001 0.000 0.193 182 E C 0.765 177.348 176.600 -0.028 0.000 1.049 182 E CA 0.229 56.611 56.400 -0.031 0.000 0.870 182 E CB 0.623 30.302 29.700 -0.034 0.000 0.944 182 E HN 0.313 nan 8.360 nan 0.000 0.492 183 G N 1.094 109.874 108.800 -0.034 0.000 2.160 183 G HA2 -0.295 3.666 3.960 0.001 0.000 0.251 183 G HA3 -0.295 3.666 3.960 0.001 0.000 0.251 183 G C 0.696 175.579 174.900 -0.028 0.000 1.008 183 G CA 0.579 45.664 45.100 -0.025 0.000 0.724 183 G HN 0.336 nan 8.290 nan 0.000 0.514 184 I N -0.155 120.380 120.570 -0.058 0.000 2.685 184 I HA 0.397 4.567 4.170 0.001 0.000 0.251 184 I C 1.793 177.839 176.117 -0.120 0.000 1.102 184 I CA 0.920 62.182 61.300 -0.064 0.000 1.442 184 I CB -0.073 37.884 38.000 -0.072 0.000 1.194 184 I HN 0.372 nan 8.210 nan 0.000 0.448 185 A N 0.750 123.417 122.820 -0.255 0.000 2.281 185 A HA 0.650 4.971 4.320 0.001 0.000 0.329 185 A C -0.572 176.932 177.584 -0.132 0.000 1.122 185 A CA -0.329 51.462 52.037 -0.409 0.000 0.850 185 A CB 1.063 19.434 19.000 -1.048 0.000 1.207 185 A HN -0.057 nan 8.150 nan 0.000 0.495 186 V N 1.853 121.771 119.914 0.007 0.000 2.407 186 V HA 0.174 4.294 4.120 0.001 0.000 0.278 186 V C -0.091 176.038 176.094 0.059 0.000 1.037 186 V CA -0.465 61.857 62.300 0.036 0.000 0.900 186 V CB 1.320 33.165 31.823 0.037 0.000 0.983 186 V HN 0.904 nan 8.190 nan 0.000 0.459 187 D N 7.393 127.814 120.400 0.034 0.000 2.349 187 D HA 0.133 4.774 4.640 0.001 0.000 0.266 187 D C -1.525 174.827 176.300 0.087 0.000 1.293 187 D CA -1.862 52.169 54.000 0.052 0.000 0.926 187 D CB 1.711 42.528 40.800 0.029 0.000 1.090 187 D HN 0.222 nan 8.370 nan 0.000 0.502 188 P HA -0.123 nan 4.420 nan 0.000 0.218 188 P C 1.167 178.608 177.300 0.235 0.000 1.146 188 P CA 0.997 64.213 63.100 0.193 0.000 0.813 188 P CB 0.207 32.025 31.700 0.196 0.000 0.778 189 R N -0.703 119.889 120.500 0.153 0.000 2.127 189 R HA -0.087 4.254 4.340 0.001 0.000 0.238 189 R C 2.076 178.414 176.300 0.063 0.000 1.134 189 R CA 1.954 58.123 56.100 0.115 0.000 0.975 189 R CB -1.299 29.037 30.300 0.061 0.000 0.865 189 R HN 0.331 nan 8.270 nan 0.000 0.447 190 T N -1.707 112.884 114.554 0.061 0.000 3.148 190 T HA 0.104 4.455 4.350 0.001 0.000 0.253 190 T C 1.588 176.311 174.700 0.039 0.000 1.134 190 T CA 0.356 62.473 62.100 0.028 0.000 1.051 190 T CB -0.005 68.876 68.868 0.021 0.000 0.959 190 T HN 0.122 nan 8.240 nan 0.000 0.525 191 L N -0.195 121.094 121.223 0.110 0.000 2.509 191 L HA 0.319 4.660 4.340 0.001 0.000 0.222 191 L C 2.981 179.938 176.870 0.145 0.000 1.123 191 L CA 0.096 55.033 54.840 0.162 0.000 0.856 191 L CB -0.368 41.838 42.059 0.244 0.000 0.985 191 L HN 0.209 nan 8.230 nan 0.000 0.456 192 R N 0.958 121.372 120.500 -0.144 0.000 2.073 192 R HA -0.188 4.152 4.340 0.001 0.000 0.234 192 R C 2.348 178.478 176.300 -0.284 0.000 1.134 192 R CA 1.554 57.252 56.100 -0.670 0.000 0.952 192 R CB -0.193 29.580 30.300 -0.877 0.000 0.850 192 R HN 0.310 nan 8.270 nan 0.000 0.433 193 A N 0.873 123.594 122.820 -0.164 0.000 1.873 193 A HA -0.188 4.133 4.320 0.001 0.000 0.218 193 A C 2.393 179.933 177.584 -0.074 0.000 1.193 193 A CA 2.077 54.045 52.037 -0.115 0.000 0.629 193 A CB -0.993 17.966 19.000 -0.069 0.000 0.826 193 A HN 0.569 nan 8.150 nan 0.000 0.447 194 A N -2.141 120.675 122.820 -0.007 0.000 1.930 194 A HA -0.125 4.196 4.320 0.001 0.000 0.217 194 A C 2.002 179.625 177.584 0.064 0.000 1.175 194 A CA 1.507 53.559 52.037 0.024 0.000 0.627 194 A CB -0.847 18.180 19.000 0.045 0.000 0.815 194 A HN 0.855 nan 8.150 nan 0.000 0.443 195 W N 0.838 122.118 121.300 -0.034 0.000 2.381 195 W HA -0.128 4.531 4.660 -0.001 0.000 0.301 195 W C 2.014 178.476 176.519 -0.096 0.000 1.205 195 W CA 1.887 59.252 57.345 0.033 0.000 1.285 195 W CB -0.025 29.617 29.460 0.304 0.000 1.133 195 W HN 0.451 nan 8.180 nan 0.000 0.521 196 E N -0.072 120.072 120.200 -0.094 0.000 2.072 196 E HA -0.190 4.160 4.350 0.001 0.000 0.191 196 E C 2.332 178.585 176.600 -0.579 0.000 0.985 196 E CA 1.184 57.178 56.400 -0.677 0.000 0.801 196 E CB -0.530 28.593 29.700 -0.962 0.000 0.750 196 E HN 0.311 nan 8.360 nan 0.000 0.452 197 A N 1.578 124.231 122.820 -0.279 0.000 1.883 197 A HA -0.294 4.027 4.320 0.001 0.000 0.217 197 A C 2.109 179.651 177.584 -0.070 0.000 1.186 197 A CA 2.001 53.965 52.037 -0.121 0.000 0.624 197 A CB -0.515 18.448 19.000 -0.061 0.000 0.822 197 A HN 0.194 nan 8.150 nan 0.000 0.444 198 E N -0.083 120.051 120.200 -0.111 0.000 2.007 198 E HA -0.127 4.224 4.350 0.001 0.000 0.194 198 E C 1.858 178.433 176.600 -0.041 0.000 0.999 198 E CA 1.993 58.349 56.400 -0.073 0.000 0.811 198 E CB -0.650 28.978 29.700 -0.120 0.000 0.762 198 E HN 0.204 nan 8.360 nan 0.000 0.450 199 V N 0.465 120.212 119.914 -0.278 0.000 2.358 199 V HA -0.181 3.939 4.120 0.001 0.000 0.246 199 V C 2.237 178.500 176.094 0.281 0.000 1.047 199 V CA 1.673 63.894 62.300 -0.132 0.000 1.035 199 V CB -0.678 30.631 31.823 -0.856 0.000 0.658 199 V HN 0.233 nan 8.190 nan 0.000 0.452 200 F N 1.083 121.019 119.950 -0.023 0.000 2.095 200 F HA -0.189 4.340 4.527 0.003 0.000 0.298 200 F C 2.483 178.308 175.800 0.041 0.000 1.104 200 F CA 1.183 59.205 58.000 0.038 0.000 1.232 200 F CB -1.536 37.486 39.000 0.036 0.000 0.987 200 F HN 0.146 nan 8.300 nan 0.000 0.475 201 A N 0.141 123.102 122.820 0.236 0.000 1.902 201 A HA -0.037 4.284 4.320 0.001 0.000 0.217 201 A C 2.637 180.290 177.584 0.114 0.000 1.181 201 A CA 1.789 53.909 52.037 0.138 0.000 0.623 201 A CB -1.529 17.531 19.000 0.099 0.000 0.818 201 A HN 0.394 nan 8.150 nan 0.000 0.443 202 G N 0.057 108.956 108.800 0.165 0.000 2.421 202 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 202 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 202 G C 1.540 176.463 174.900 0.038 0.000 1.171 202 G CA 1.149 46.311 45.100 0.103 0.000 0.775 202 G HN 0.472 nan 8.290 nan 0.000 0.543 203 I N 0.963 121.611 120.570 0.129 0.000 2.179 203 I HA -0.211 3.960 4.170 0.001 0.000 0.242 203 I C 2.625 178.752 176.117 0.018 0.000 1.088 203 I CA 1.561 62.909 61.300 0.081 0.000 1.357 203 I CB -0.311 37.764 38.000 0.126 0.000 1.051 203 I HN 0.245 nan 8.210 nan 0.000 0.409 204 N N 1.078 119.792 118.700 0.024 0.000 2.084 204 N HA -0.290 4.451 4.740 0.001 0.000 0.190 204 N C 1.845 177.351 175.510 -0.007 0.000 1.030 204 N CA 1.775 54.824 53.050 -0.001 0.000 0.849 204 N CB -0.133 38.360 38.487 0.009 0.000 1.012 204 N HN 0.320 nan 8.380 nan 0.000 0.423 205 E N -0.589 119.610 120.200 -0.001 0.000 2.110 205 E HA -0.116 4.235 4.350 0.001 0.000 0.193 205 E C 1.371 177.949 176.600 -0.035 0.000 0.988 205 E CA 1.069 57.459 56.400 -0.018 0.000 0.804 205 E CB -0.288 29.401 29.700 -0.018 0.000 0.745 205 E HN 0.518 nan 8.360 nan 0.000 0.458 206 A N 0.519 123.313 122.820 -0.044 0.000 2.239 206 A HA -0.031 4.289 4.320 0.001 0.000 0.209 206 A C 0.955 178.518 177.584 -0.035 0.000 1.171 206 A CA 1.229 53.234 52.037 -0.053 0.000 0.768 206 A CB -0.876 18.081 19.000 -0.073 0.000 0.790 206 A HN 0.489 nan 8.150 nan 0.000 0.478 207 T N -3.455 111.082 114.554 -0.029 0.000 4.131 207 T HA -0.173 4.178 4.350 0.001 0.000 0.347 207 T C -0.132 174.552 174.700 -0.026 0.000 0.755 207 T CA 1.304 63.388 62.100 -0.026 0.000 1.936 207 T CB -2.930 65.925 68.868 -0.022 0.000 1.861 207 T HN 0.487 nan 8.240 nan 0.000 0.863 208 L N -0.348 120.858 121.223 -0.029 0.000 2.256 208 L HA 0.704 5.044 4.340 0.001 0.000 0.261 208 L C 0.166 177.001 176.870 -0.058 0.000 1.022 208 L CA -1.572 53.248 54.840 -0.033 0.000 0.828 208 L CB 1.274 43.323 42.059 -0.016 0.000 1.374 208 L HN 0.130 nan 8.230 nan 0.000 0.436 209 N N 0.167 118.819 118.700 -0.079 0.000 2.400 209 N HA 0.305 5.046 4.740 0.001 0.000 0.288 209 N C -0.792 174.592 175.510 -0.211 0.000 1.024 209 N CA -0.462 52.508 53.050 -0.133 0.000 0.894 209 N CB 2.365 40.778 38.487 -0.122 0.000 1.173 209 N HN 0.142 nan 8.380 nan 0.000 0.487 210 V N 3.580 123.307 119.914 -0.312 0.000 2.540 210 V HA 0.083 4.204 4.120 0.001 0.000 0.297 210 V C -1.737 174.019 176.094 -0.563 0.000 1.024 210 V CA -0.887 61.095 62.300 -0.530 0.000 1.105 210 V CB -0.114 31.280 31.823 -0.714 0.000 0.938 210 V HN 0.521 nan 8.190 nan 0.000 0.482 211 P HA 0.133 nan 4.420 nan 0.000 0.269 211 P C 0.311 177.305 177.300 -0.510 0.000 1.209 211 P CA 0.019 62.731 63.100 -0.646 0.000 0.776 211 P CB 0.517 31.687 31.700 -0.883 0.000 0.876 212 Q N 0.326 119.977 119.800 -0.249 0.000 2.376 212 Q HA -0.007 4.334 4.340 0.001 0.000 0.206 212 Q C 0.522 176.513 176.000 -0.016 0.000 0.921 212 Q CA 0.131 55.863 55.803 -0.120 0.000 0.911 212 Q CB 0.215 28.904 28.738 -0.083 0.000 1.032 212 Q HN 0.574 nan 8.270 nan 0.000 0.510 213 E N 2.109 122.314 120.200 0.008 0.000 2.558 213 E HA -0.122 4.228 4.350 0.001 0.000 0.255 213 E C -0.456 176.294 176.600 0.250 0.000 0.968 213 E CA -0.000 56.474 56.400 0.124 0.000 0.939 213 E CB 0.488 30.288 29.700 0.165 0.000 0.921 213 E HN 0.079 nan 8.360 nan 0.000 0.477 214 Q N 2.245 122.172 119.800 0.213 0.000 2.262 214 Q HA 0.104 4.444 4.340 0.001 0.000 0.272 214 Q C -0.461 175.719 176.000 0.300 0.000 1.076 214 Q CA 0.029 55.977 55.803 0.241 0.000 0.905 214 Q CB 1.168 29.996 28.738 0.150 0.000 1.182 214 Q HN 0.556 nan 8.270 nan 0.000 0.390 215 A N 4.083 127.058 122.820 0.258 0.000 2.511 215 A HA 0.100 4.421 4.320 0.001 0.000 0.242 215 A C 0.011 177.636 177.584 0.069 0.000 1.069 215 A CA 0.248 52.320 52.037 0.058 0.000 0.763 215 A CB -0.210 18.661 19.000 -0.214 0.000 1.001 215 A HN 0.842 nan 8.150 nan 0.000 0.498 216 Y N 0.155 120.391 120.300 -0.108 0.000 2.666 216 Y HA 0.416 4.966 4.550 0.001 0.000 0.260 216 Y C 0.383 176.213 175.900 -0.116 0.000 1.089 216 Y CA -0.765 57.280 58.100 -0.091 0.000 1.246 216 Y CB 0.230 38.653 38.460 -0.063 0.000 1.353 216 Y HN 0.438 nan 8.280 nan 0.000 0.558 217 R N 2.857 123.019 120.500 -0.563 0.000 2.207 217 R HA 0.493 4.834 4.340 0.001 0.000 0.334 217 R C -0.252 175.944 176.300 -0.173 0.000 1.013 217 R CA 0.514 56.364 56.100 -0.415 0.000 0.858 217 R CB 1.139 31.024 30.300 -0.693 0.000 1.094 217 R HN 0.568 nan 8.270 nan 0.000 0.457 218 T N -2.190 112.307 114.554 -0.094 0.000 2.838 218 T HA 0.728 5.079 4.350 0.001 0.000 0.292 218 T C 0.694 175.346 174.700 -0.079 0.000 1.113 218 T CA -0.050 61.995 62.100 -0.091 0.000 1.008 218 T CB 2.511 71.322 68.868 -0.095 0.000 1.259 218 T HN 0.529 nan 8.240 nan 0.000 0.520 219 G N -0.795 107.933 108.800 -0.120 0.000 3.033 219 G HA2 0.039 4.000 3.960 0.001 0.000 0.208 219 G HA3 0.039 4.000 3.960 0.001 0.000 0.208 219 G C 1.189 175.929 174.900 -0.266 0.000 1.006 219 G CA 0.328 45.340 45.100 -0.147 0.000 0.808 219 G HN 1.334 nan 8.290 nan 0.000 0.499 220 G N 1.236 109.843 108.800 -0.322 0.000 2.469 220 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 220 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 220 G C 1.586 176.298 174.900 -0.313 0.000 1.150 220 G CA 1.703 46.488 45.100 -0.525 0.000 0.763 220 G HN 0.566 nan 8.290 nan 0.000 0.561 221 K N 0.225 120.522 120.400 -0.173 0.000 2.209 221 K HA -0.026 4.294 4.320 0.001 0.000 0.204 221 K C 1.950 178.508 176.600 -0.071 0.000 1.048 221 K CA 1.011 57.241 56.287 -0.096 0.000 0.940 221 K CB -0.028 32.419 32.500 -0.087 0.000 0.729 221 K HN 0.228 nan 8.250 nan 0.000 0.451 222 K N -0.327 120.013 120.400 -0.100 0.000 2.410 222 K HA 0.096 4.416 4.320 0.001 0.000 0.200 222 K C 0.429 177.001 176.600 -0.047 0.000 1.023 222 K CA 0.331 56.582 56.287 -0.060 0.000 1.149 222 K CB 0.946 33.412 32.500 -0.057 0.000 0.859 222 K HN 0.285 nan 8.250 nan 0.000 0.514 223 G N 1.769 110.532 108.800 -0.063 0.000 2.160 223 G HA2 -0.257 3.703 3.960 0.001 0.000 0.251 223 G HA3 -0.257 3.703 3.960 0.001 0.000 0.251 223 G C -0.129 174.764 174.900 -0.012 0.000 1.008 223 G CA -0.133 45.001 45.100 0.058 0.000 0.724 223 G HN 0.245 nan 8.290 nan 0.000 0.514 224 L N 1.972 123.050 121.223 -0.241 0.000 2.335 224 L HA 0.467 4.808 4.340 0.001 0.000 0.268 224 L C 0.579 177.285 176.870 -0.274 0.000 1.037 224 L CA -0.973 53.775 54.840 -0.155 0.000 0.895 224 L CB 0.497 42.497 42.059 -0.098 0.000 1.266 224 L HN 0.165 nan 8.230 nan 0.000 0.439 225 H N 0.397 119.466 119.070 -0.002 0.000 2.523 225 H HA 0.377 4.934 4.556 0.001 0.000 0.345 225 H C 0.281 175.602 175.328 -0.010 0.000 1.261 225 H CA -0.406 55.634 56.048 -0.013 0.000 1.343 225 H CB 1.878 31.626 29.762 -0.023 0.000 1.650 225 H HN 0.458 nan 8.280 nan 0.000 0.591 226 T N -1.765 112.862 114.554 0.122 0.000 2.766 226 T HA 0.023 4.374 4.350 0.001 0.000 0.295 226 T C 0.967 175.655 174.700 -0.019 0.000 1.024 226 T CA -0.582 61.550 62.100 0.053 0.000 1.018 226 T CB 0.522 69.443 68.868 0.087 0.000 1.002 226 T HN 0.576 nan 8.240 nan 0.000 0.532 227 E N -0.370 119.743 120.200 -0.145 0.000 2.516 227 E HA -0.086 4.264 4.350 0.001 0.000 0.199 227 E C 1.495 177.944 176.600 -0.251 0.000 1.069 227 E CA 0.172 56.460 56.400 -0.187 0.000 0.876 227 E CB -0.133 29.450 29.700 -0.196 0.000 0.843 227 E HN 0.581 nan 8.360 nan 0.000 0.530 228 H N -0.282 118.761 119.070 -0.046 0.000 2.436 228 H HA -0.037 4.519 4.556 0.001 0.000 0.294 228 H C 2.065 177.324 175.328 -0.114 0.000 1.048 228 H CA 0.581 56.581 56.048 -0.079 0.000 1.353 228 H CB 0.155 29.860 29.762 -0.094 0.000 1.414 228 H HN 0.171 nan 8.280 nan 0.000 0.536 229 L N 0.780 121.983 121.223 -0.034 0.000 2.072 229 L HA 0.033 4.374 4.340 0.001 0.000 0.205 229 L C 2.531 179.288 176.870 -0.189 0.000 1.079 229 L CA 1.676 56.416 54.840 -0.166 0.000 0.752 229 L CB -0.927 40.943 42.059 -0.314 0.000 0.906 229 L HN 0.219 nan 8.230 nan 0.000 0.436 230 G N -0.097 108.622 108.800 -0.135 0.000 2.529 230 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 230 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 230 G C -0.568 174.265 174.900 -0.112 0.000 1.177 230 G CA 1.088 46.116 45.100 -0.121 0.000 0.773 230 G HN 0.373 nan 8.290 nan 0.000 0.573 231 P HA -0.041 nan 4.420 nan 0.000 0.218 231 P C 2.203 179.447 177.300 -0.093 0.000 1.149 231 P CA 1.017 64.069 63.100 -0.079 0.000 0.817 231 P CB -0.087 31.578 31.700 -0.058 0.000 0.785 232 M N -1.502 118.032 119.600 -0.111 0.000 2.080 232 M HA -0.157 4.324 4.480 0.001 0.000 0.260 232 M C 2.012 178.218 176.300 -0.157 0.000 1.068 232 M CA 1.866 57.086 55.300 -0.132 0.000 1.109 232 M CB -0.917 31.585 32.600 -0.163 0.000 1.342 232 M HN -0.053 nan 8.290 nan 0.000 0.405 233 L N -0.659 120.434 121.223 -0.217 0.000 2.156 233 L HA -0.099 4.241 4.340 0.001 0.000 0.208 233 L C 2.818 179.633 176.870 -0.093 0.000 1.095 233 L CA 0.729 55.432 54.840 -0.228 0.000 0.770 233 L CB -0.925 40.930 42.059 -0.341 0.000 0.914 233 L HN 0.284 nan 8.230 nan 0.000 0.439 234 A N 0.314 123.088 122.820 -0.077 0.000 1.892 234 A HA -0.292 4.029 4.320 0.001 0.000 0.218 234 A C 2.294 179.873 177.584 -0.008 0.000 1.188 234 A CA 2.200 54.218 52.037 -0.031 0.000 0.631 234 A CB -0.536 18.429 19.000 -0.058 0.000 0.822 234 A HN 0.502 nan 8.150 nan 0.000 0.447 235 E N -0.941 119.235 120.200 -0.040 0.000 2.028 235 E HA -0.193 4.157 4.350 0.001 0.000 0.190 235 E C 2.104 178.728 176.600 0.039 0.000 0.984 235 E CA 1.254 57.639 56.400 -0.027 0.000 0.800 235 E CB -0.244 29.424 29.700 -0.053 0.000 0.758 235 E HN 0.619 nan 8.360 nan 0.000 0.448 236 M N 0.234 119.850 119.600 0.026 0.000 2.108 236 M HA -0.224 4.256 4.480 0.001 0.000 0.261 236 M C 1.670 178.113 176.300 0.238 0.000 1.066 236 M CA 1.774 57.130 55.300 0.093 0.000 1.107 236 M CB 0.138 32.737 32.600 -0.001 0.000 1.356 236 M HN 0.102 nan 8.290 nan 0.000 0.406 237 Q N -1.561 118.361 119.800 0.204 0.000 2.356 237 Q HA -0.070 4.270 4.340 0.001 0.000 0.205 237 Q C 1.408 177.513 176.000 0.175 0.000 0.901 237 Q CA 0.079 56.059 55.803 0.296 0.000 0.938 237 Q CB -0.037 28.842 28.738 0.235 0.000 1.081 237 Q HN 0.533 nan 8.270 nan 0.000 0.517 238 Y N 2.044 122.350 120.300 0.010 0.000 2.030 238 Y HA -0.350 4.200 4.550 0.001 0.000 0.272 238 Y C 1.945 177.815 175.900 -0.050 0.000 1.185 238 Y CA 1.775 59.862 58.100 -0.020 0.000 1.120 238 Y CB -0.486 37.956 38.460 -0.030 0.000 0.955 238 Y HN 0.200 nan 8.280 nan 0.000 0.495 239 L N 0.593 121.686 121.223 -0.216 0.000 2.042 239 L HA -0.226 4.114 4.340 0.001 0.000 0.210 239 L C 2.278 178.963 176.870 -0.308 0.000 1.076 239 L CA 1.971 56.580 54.840 -0.385 0.000 0.749 239 L CB -1.109 40.690 42.059 -0.433 0.000 0.893 239 L HN 0.325 nan 8.230 nan 0.000 0.432 240 Q N -0.545 119.070 119.800 -0.309 0.000 2.124 240 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 240 Q C 2.281 178.254 176.000 -0.046 0.000 0.977 240 Q CA 1.169 56.852 55.803 -0.199 0.000 0.850 240 Q CB -0.205 28.360 28.738 -0.287 0.000 0.901 240 Q HN 0.485 nan 8.270 nan 0.000 0.429 241 R N -0.133 120.346 120.500 -0.035 0.000 2.092 241 R HA -0.038 4.303 4.340 0.001 0.000 0.231 241 R C 2.335 178.607 176.300 -0.046 0.000 1.119 241 R CA 0.690 56.790 56.100 -0.001 0.000 0.970 241 R CB -1.085 29.242 30.300 0.044 0.000 0.864 241 R HN 0.142 nan 8.270 nan 0.000 0.440 242 V N 0.959 120.781 119.914 -0.153 0.000 2.358 242 V HA -0.083 4.037 4.120 0.001 0.000 0.246 242 V C 1.582 177.641 176.094 -0.058 0.000 1.047 242 V CA 1.226 63.427 62.300 -0.164 0.000 1.035 242 V CB -0.199 31.410 31.823 -0.357 0.000 0.658 242 V HN 0.155 nan 8.190 nan 0.000 0.452 243 L N 2.312 123.533 121.223 -0.003 0.000 2.732 243 L HA 0.341 4.681 4.340 0.001 0.000 0.246 243 L C -2.417 174.537 176.870 0.140 0.000 1.407 243 L CA -1.319 53.576 54.840 0.093 0.000 0.861 243 L CB 1.066 43.253 42.059 0.213 0.000 1.161 243 L HN 0.222 nan 8.230 nan 0.000 0.510 244 P HA 0.129 nan 4.420 nan 0.000 0.272 244 P C 0.830 178.176 177.300 0.076 0.000 1.240 244 P CA 0.508 63.660 63.100 0.086 0.000 0.791 244 P CB 1.134 32.868 31.700 0.057 0.000 0.978 245 G N -0.454 108.397 108.800 0.085 0.000 2.160 245 G HA2 -0.176 3.784 3.960 0.001 0.000 0.251 245 G HA3 -0.176 3.784 3.960 0.001 0.000 0.251 245 G C 0.111 175.016 174.900 0.007 0.000 1.008 245 G CA -0.051 45.078 45.100 0.048 0.000 0.724 245 G HN 0.592 nan 8.290 nan 0.000 0.514 246 Q N -0.724 119.084 119.800 0.013 0.000 2.240 246 Q HA 0.615 4.956 4.340 0.001 0.000 0.260 246 Q C 0.123 175.968 176.000 -0.257 0.000 1.018 246 Q CA -0.563 55.116 55.803 -0.207 0.000 0.898 246 Q CB 0.937 29.394 28.738 -0.467 0.000 1.301 246 Q HN 0.381 nan 8.270 nan 0.000 0.469 247 Q N 0.259 119.800 119.800 -0.432 0.000 2.274 247 Q HA 0.497 4.837 4.340 0.001 0.000 0.260 247 Q C -0.787 174.891 176.000 -0.537 0.000 0.974 247 Q CA -0.046 55.582 55.803 -0.291 0.000 0.876 247 Q CB 1.389 30.035 28.738 -0.155 0.000 1.297 247 Q HN 0.508 nan 8.270 nan 0.000 0.446 248 W N 0.000 121.277 121.300 -0.038 0.000 2.388 248 W HA 0.000 4.660 4.660 0.001 0.000 0.303 248 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 248 W CB 0.000 29.420 29.460 -0.067 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535