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 1sza_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDHDTEVIVK DFNSILEELT FNSRPIITTL TKLAEENISC AQYFVDAIES DATA SEQUENCE RIEKCMPKQK LYAFYALDSI CKNVGSPYTI YFSRNLFNLY KRTYLLVDNT DATA SEQUENCE TRTKLINMFK LWLNPNDTGL PLFEGSALEK IEQFLIKASA AALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.467 32.600 -0.222 0.000 1.302 2 D N 1.495 121.877 120.400 -0.030 0.000 2.274 2 D HA 0.015 4.664 4.640 0.014 0.000 0.256 2 D C 0.799 177.114 176.300 0.025 0.000 1.274 2 D CA 0.441 54.448 54.000 0.012 0.000 0.998 2 D CB 0.228 41.046 40.800 0.029 0.000 1.139 2 D HN 0.698 nan 8.370 nan 0.000 0.540 3 H N -0.716 118.338 119.070 -0.027 0.000 2.253 3 H HA -0.111 4.454 4.556 0.016 0.000 0.299 3 H C 1.356 176.673 175.328 -0.018 0.000 1.064 3 H CA 2.351 58.387 56.048 -0.021 0.000 1.264 3 H CB -0.351 29.405 29.762 -0.011 0.000 1.371 3 H HN 0.357 nan 8.280 nan 0.000 0.493 4 D N -0.636 119.749 120.400 -0.024 0.000 2.149 4 D HA -0.166 4.483 4.640 0.014 0.000 0.194 4 D C 2.003 178.248 176.300 -0.092 0.000 1.001 4 D CA 1.997 55.954 54.000 -0.072 0.000 0.849 4 D CB -0.435 40.379 40.800 0.023 0.000 0.939 4 D HN 0.462 nan 8.370 nan 0.000 0.449 5 T N 0.658 115.165 114.554 -0.078 0.000 2.777 5 T HA -0.163 4.195 4.350 0.014 0.000 0.266 5 T C 1.871 176.476 174.700 -0.157 0.000 1.040 5 T CA 1.329 63.366 62.100 -0.104 0.000 1.141 5 T CB -0.128 68.672 68.868 -0.113 0.000 0.868 5 T HN 0.288 nan 8.240 nan 0.000 0.444 6 E N 0.388 120.482 120.200 -0.177 0.000 2.106 6 E HA -0.107 4.252 4.350 0.014 0.000 0.192 6 E C 2.122 178.634 176.600 -0.146 0.000 0.984 6 E CA 0.739 57.032 56.400 -0.178 0.000 0.806 6 E CB -0.050 29.561 29.700 -0.148 0.000 0.750 6 E HN 0.237 nan 8.360 nan 0.000 0.458 7 V N 1.063 120.859 119.914 -0.197 0.000 2.270 7 V HA -0.266 3.863 4.120 0.014 0.000 0.245 7 V C 2.350 178.425 176.094 -0.031 0.000 1.043 7 V CA 1.773 63.983 62.300 -0.151 0.000 1.014 7 V CB -0.388 31.300 31.823 -0.224 0.000 0.645 7 V HN 0.346 nan 8.190 nan 0.000 0.447 8 I N -0.311 120.260 120.570 0.002 0.000 2.163 8 I HA -0.230 3.948 4.170 0.014 0.000 0.243 8 I C 2.398 178.648 176.117 0.221 0.000 1.085 8 I CA 1.370 62.742 61.300 0.120 0.000 1.347 8 I CB -0.474 37.610 38.000 0.141 0.000 1.044 8 I HN 0.140 nan 8.210 nan 0.000 0.408 9 V N 0.795 120.792 119.914 0.138 0.000 2.407 9 V HA -0.275 3.854 4.120 0.014 0.000 0.248 9 V C 2.414 178.618 176.094 0.184 0.000 1.055 9 V CA 1.795 64.208 62.300 0.188 0.000 1.049 9 V CB -0.630 31.159 31.823 -0.058 0.000 0.662 9 V HN 0.381 nan 8.190 nan 0.000 0.455 10 K N -0.479 119.970 120.400 0.080 0.000 2.148 10 K HA -0.195 4.133 4.320 0.014 0.000 0.204 10 K C 1.999 178.655 176.600 0.092 0.000 1.050 10 K CA 1.462 57.789 56.287 0.066 0.000 0.942 10 K CB -0.254 32.253 32.500 0.012 0.000 0.724 10 K HN 0.403 nan 8.250 nan 0.000 0.446 11 D N 0.469 120.933 120.400 0.107 0.000 2.117 11 D HA -0.148 4.500 4.640 0.014 0.000 0.198 11 D C 1.671 178.034 176.300 0.106 0.000 0.982 11 D CA 0.800 54.852 54.000 0.087 0.000 0.828 11 D CB -0.049 40.800 40.800 0.082 0.000 0.967 11 D HN 0.057 nan 8.370 nan 0.000 0.464 12 F N 1.433 121.397 119.950 0.023 0.000 2.126 12 F HA -0.179 4.357 4.527 0.015 0.000 0.299 12 F C 2.120 177.911 175.800 -0.016 0.000 1.096 12 F CA 1.341 59.313 58.000 -0.047 0.000 1.255 12 F CB -0.162 38.803 39.000 -0.059 0.000 0.997 12 F HN -0.049 nan 8.300 nan 0.000 0.479 13 N N -0.113 118.742 118.700 0.259 0.000 2.188 13 N HA -0.144 4.605 4.740 0.014 0.000 0.184 13 N C 1.962 177.493 175.510 0.036 0.000 1.018 13 N CA 1.533 54.675 53.050 0.153 0.000 0.858 13 N CB -0.420 38.156 38.487 0.148 0.000 0.989 13 N HN 0.257 nan 8.380 nan 0.000 0.426 14 S N 1.136 116.848 115.700 0.020 0.000 2.383 14 S HA 0.067 4.545 4.470 0.014 0.000 0.227 14 S C 2.123 176.691 174.600 -0.054 0.000 1.026 14 S CA 0.478 58.672 58.200 -0.009 0.000 0.981 14 S CB -0.016 63.184 63.200 0.000 0.000 0.818 14 S HN 0.264 nan 8.310 nan 0.000 0.472 15 I N 0.996 121.502 120.570 -0.107 0.000 2.252 15 I HA -0.131 4.047 4.170 0.014 0.000 0.245 15 I C 2.241 178.237 176.117 -0.201 0.000 1.102 15 I CA 0.698 61.898 61.300 -0.167 0.000 1.385 15 I CB -0.257 37.598 38.000 -0.243 0.000 1.064 15 I HN 0.228 nan 8.210 nan 0.000 0.414 16 L N 0.824 121.900 121.223 -0.246 0.000 2.131 16 L HA -0.180 4.169 4.340 0.014 0.000 0.210 16 L C 2.333 179.148 176.870 -0.093 0.000 1.092 16 L CA 1.855 56.574 54.840 -0.202 0.000 0.759 16 L CB -0.725 41.238 42.059 -0.160 0.000 0.903 16 L HN 0.168 nan 8.230 nan 0.000 0.435 17 E N -0.199 119.967 120.200 -0.057 0.000 2.338 17 E HA -0.143 4.215 4.350 0.014 0.000 0.197 17 E C 1.574 178.162 176.600 -0.019 0.000 1.007 17 E CA 0.544 56.931 56.400 -0.022 0.000 0.849 17 E CB 0.033 29.729 29.700 -0.006 0.000 0.774 17 E HN 0.603 nan 8.360 nan 0.000 0.506 18 E N 0.081 120.255 120.200 -0.043 0.000 2.479 18 E HA -0.011 4.347 4.350 0.014 0.000 0.193 18 E C 0.453 177.020 176.600 -0.054 0.000 1.049 18 E CA -0.158 56.227 56.400 -0.024 0.000 0.870 18 E CB 0.076 29.757 29.700 -0.031 0.000 0.944 18 E HN 0.051 nan 8.360 nan 0.000 0.492 19 L N 2.640 123.808 121.223 -0.092 0.000 2.376 19 L HA 0.048 4.396 4.340 0.014 0.000 0.250 19 L C 1.024 177.872 176.870 -0.037 0.000 1.335 19 L CA 0.503 55.256 54.840 -0.146 0.000 1.214 19 L CB -0.426 41.562 42.059 -0.119 0.000 1.395 19 L HN -0.101 nan 8.230 nan 0.000 0.424 20 T N -0.943 113.618 114.554 0.012 0.000 3.086 20 T HA 0.254 4.613 4.350 0.014 0.000 0.250 20 T C 0.254 175.086 174.700 0.220 0.000 1.074 20 T CA -0.013 62.184 62.100 0.162 0.000 0.988 20 T CB -0.327 68.652 68.868 0.186 0.000 0.988 20 T HN 0.320 nan 8.240 nan 0.000 0.530 21 F N -1.164 118.648 119.950 -0.229 0.000 2.923 21 F HA 0.666 5.195 4.527 0.003 0.000 0.323 21 F C -0.833 174.390 175.800 -0.963 0.000 1.189 21 F CA -1.960 55.623 58.000 -0.696 0.000 0.930 21 F CB 0.410 39.202 39.000 -0.347 0.000 1.414 21 F HN -0.265 nan 8.300 nan 0.000 0.496 22 N N 1.361 119.471 118.700 -0.983 0.000 2.819 22 N HA 0.086 4.835 4.740 0.014 0.000 0.284 22 N C -0.890 174.403 175.510 -0.362 0.000 1.196 22 N CA 0.259 52.994 53.050 -0.525 0.000 1.114 22 N CB -0.315 38.108 38.487 -0.106 0.000 1.437 22 N HN 0.736 nan 8.380 nan 0.000 0.518 23 S N 2.641 117.913 115.700 -0.713 0.000 2.416 23 S HA 0.251 4.729 4.470 0.014 0.000 0.287 23 S C 1.410 175.878 174.600 -0.220 0.000 1.139 23 S CA -0.673 57.192 58.200 -0.559 0.000 1.058 23 S CB 0.261 62.922 63.200 -0.898 0.000 0.967 23 S HN 0.374 nan 8.310 nan 0.000 0.495 24 R N 5.227 125.676 120.500 -0.085 0.000 2.073 24 R HA -0.006 4.342 4.340 0.014 0.000 0.234 24 R C -0.741 175.526 176.300 -0.055 0.000 1.134 24 R CA 1.298 57.369 56.100 -0.048 0.000 0.952 24 R CB -2.022 28.270 30.300 -0.013 0.000 0.850 24 R HN 0.600 nan 8.270 nan 0.000 0.433 25 P HA -0.097 nan 4.420 nan 0.000 0.218 25 P C 1.624 178.878 177.300 -0.076 0.000 1.149 25 P CA 1.245 64.318 63.100 -0.044 0.000 0.817 25 P CB -0.057 31.631 31.700 -0.020 0.000 0.785 26 I N -0.739 119.760 120.570 -0.119 0.000 2.286 26 I HA -0.154 4.025 4.170 0.014 0.000 0.245 26 I C 2.634 178.657 176.117 -0.156 0.000 1.104 26 I CA 1.029 62.235 61.300 -0.156 0.000 1.397 26 I CB -0.394 37.476 38.000 -0.216 0.000 1.072 26 I HN -0.183 nan 8.210 nan 0.000 0.417 27 I N 0.347 120.839 120.570 -0.130 0.000 2.226 27 I HA -0.273 3.905 4.170 0.014 0.000 0.245 27 I C 2.505 178.580 176.117 -0.069 0.000 1.100 27 I CA 1.503 62.751 61.300 -0.087 0.000 1.374 27 I CB -0.459 37.520 38.000 -0.035 0.000 1.057 27 I HN 0.213 nan 8.210 nan 0.000 0.413 28 T N -0.101 114.418 114.554 -0.058 0.000 2.777 28 T HA -0.150 4.209 4.350 0.014 0.000 0.266 28 T C 1.898 176.568 174.700 -0.049 0.000 1.040 28 T CA 1.923 63.998 62.100 -0.040 0.000 1.141 28 T CB -0.247 68.604 68.868 -0.029 0.000 0.868 28 T HN 0.354 nan 8.240 nan 0.000 0.444 29 T N 2.386 116.898 114.554 -0.070 0.000 2.746 29 T HA 0.045 4.403 4.350 0.014 0.000 0.267 29 T C 1.947 176.586 174.700 -0.102 0.000 1.039 29 T CA 0.861 62.916 62.100 -0.075 0.000 1.142 29 T CB -0.394 68.421 68.868 -0.088 0.000 0.866 29 T HN 0.258 nan 8.240 nan 0.000 0.444 30 L N 0.646 121.768 121.223 -0.168 0.000 2.093 30 L HA -0.094 4.254 4.340 0.014 0.000 0.208 30 L C 2.887 179.720 176.870 -0.062 0.000 1.085 30 L CA 1.076 55.776 54.840 -0.232 0.000 0.755 30 L CB -0.966 40.858 42.059 -0.392 0.000 0.904 30 L HN 0.277 nan 8.230 nan 0.000 0.435 31 T N -0.425 114.097 114.554 -0.053 0.000 2.746 31 T HA -0.183 4.175 4.350 0.014 0.000 0.267 31 T C 1.918 176.613 174.700 -0.008 0.000 1.039 31 T CA 1.269 63.350 62.100 -0.031 0.000 1.142 31 T CB -0.059 68.797 68.868 -0.020 0.000 0.866 31 T HN 0.277 nan 8.240 nan 0.000 0.444 32 K N 0.645 121.045 120.400 0.000 0.000 2.097 32 K HA 0.090 4.419 4.320 0.014 0.000 0.205 32 K C 2.213 178.848 176.600 0.058 0.000 1.050 32 K CA 0.843 57.147 56.287 0.027 0.000 0.938 32 K CB -0.273 32.237 32.500 0.018 0.000 0.718 32 K HN 0.264 nan 8.250 nan 0.000 0.442 33 L N 0.369 121.622 121.223 0.049 0.000 2.093 33 L HA -0.169 4.179 4.340 0.014 0.000 0.208 33 L C 2.516 179.489 176.870 0.172 0.000 1.085 33 L CA 1.010 55.909 54.840 0.099 0.000 0.755 33 L CB -0.458 41.643 42.059 0.071 0.000 0.904 33 L HN 0.217 nan 8.230 nan 0.000 0.435 34 A N -0.063 122.811 122.820 0.091 0.000 1.930 34 A HA -0.251 4.077 4.320 0.014 0.000 0.217 34 A C 2.211 179.975 177.584 0.300 0.000 1.175 34 A CA 1.832 53.974 52.037 0.175 0.000 0.627 34 A CB -0.409 18.429 19.000 -0.270 0.000 0.815 34 A HN 0.481 nan 8.150 nan 0.000 0.443 35 E N -0.081 120.224 120.200 0.174 0.000 2.152 35 E HA -0.143 4.215 4.350 0.014 0.000 0.192 35 E C 1.678 178.387 176.600 0.182 0.000 0.983 35 E CA 1.273 57.785 56.400 0.188 0.000 0.818 35 E CB -0.122 29.646 29.700 0.113 0.000 0.758 35 E HN 0.705 nan 8.360 nan 0.000 0.467 36 E N -0.338 119.965 120.200 0.172 0.000 2.385 36 E HA 0.056 4.415 4.350 0.014 0.000 0.194 36 E C 0.022 176.726 176.600 0.173 0.000 1.013 36 E CA 0.148 56.637 56.400 0.148 0.000 0.866 36 E CB 0.337 30.109 29.700 0.121 0.000 0.832 36 E HN 0.184 nan 8.360 nan 0.000 0.500 37 N N 0.773 119.626 118.700 0.256 0.000 2.696 37 N HA 0.181 4.929 4.740 0.014 0.000 0.308 37 N C 0.511 176.148 175.510 0.211 0.000 1.915 37 N CA 0.046 53.239 53.050 0.237 0.000 0.906 37 N CB 0.786 39.469 38.487 0.327 0.000 1.284 37 N HN 0.086 nan 8.380 nan 0.000 0.488 38 I N 0.601 121.278 120.570 0.179 0.000 2.530 38 I HA -0.286 3.893 4.170 0.014 0.000 0.257 38 I C 2.352 178.452 176.117 -0.029 0.000 1.179 38 I CA 1.176 62.545 61.300 0.115 0.000 1.440 38 I CB -0.106 37.942 38.000 0.081 0.000 1.087 38 I HN 0.243 nan 8.210 nan 0.000 0.440 39 S N -0.401 115.283 115.700 -0.027 0.000 2.442 39 S HA -0.160 4.319 4.470 0.014 0.000 0.236 39 S C 1.630 176.148 174.600 -0.137 0.000 1.007 39 S CA 0.844 59.005 58.200 -0.064 0.000 0.965 39 S CB -0.753 62.432 63.200 -0.024 0.000 0.773 39 S HN 0.508 nan 8.310 nan 0.000 0.504 40 C N 1.556 120.698 119.300 -0.263 0.000 2.780 40 C HA 0.701 5.170 4.460 0.014 0.000 0.287 40 C C 2.703 177.205 174.990 -0.813 0.000 1.288 40 C CA -0.652 58.074 59.018 -0.486 0.000 1.713 40 C CB -1.544 25.751 27.740 -0.743 0.000 1.955 40 C HN 0.720 nan 8.230 nan 0.000 0.613 41 A N 1.066 123.592 122.820 -0.489 0.000 1.915 41 A HA -0.353 3.976 4.320 0.014 0.000 0.220 41 A C 2.190 179.464 177.584 -0.516 0.000 1.198 41 A CA 2.338 54.161 52.037 -0.356 0.000 0.647 41 A CB -0.676 18.093 19.000 -0.387 0.000 0.825 41 A HN 0.692 nan 8.150 nan 0.000 0.456 42 Q N -2.036 117.325 119.800 -0.731 0.000 2.124 42 Q HA -0.213 4.136 4.340 0.014 0.000 0.202 42 Q C 1.878 177.416 176.000 -0.770 0.000 0.977 42 Q CA 1.920 57.116 55.803 -1.011 0.000 0.850 42 Q CB -0.211 27.937 28.738 -0.983 0.000 0.901 42 Q HN 0.809 nan 8.270 nan 0.000 0.429 43 Y N -1.075 118.971 120.300 -0.423 0.000 2.242 43 Y HA -0.166 4.391 4.550 0.012 0.000 0.291 43 Y C 1.875 177.676 175.900 -0.165 0.000 1.137 43 Y CA 0.717 58.645 58.100 -0.287 0.000 1.181 43 Y CB -0.313 37.972 38.460 -0.290 0.000 0.989 43 Y HN 0.154 nan 8.280 nan 0.000 0.527 44 F N -1.054 118.751 119.950 -0.243 0.000 2.186 44 F HA -0.156 4.379 4.527 0.013 0.000 0.299 44 F C 2.376 178.092 175.800 -0.140 0.000 1.090 44 F CA 0.363 58.085 58.000 -0.464 0.000 1.307 44 F CB -1.419 37.177 39.000 -0.673 0.000 1.019 44 F HN -0.157 nan 8.300 nan 0.000 0.489 45 V N 0.182 120.074 119.914 -0.036 0.000 2.295 45 V HA -0.263 3.865 4.120 0.014 0.000 0.246 45 V C 2.129 178.184 176.094 -0.066 0.000 1.049 45 V CA 2.073 64.250 62.300 -0.205 0.000 1.024 45 V CB -0.554 30.855 31.823 -0.691 0.000 0.648 45 V HN 0.176 nan 8.190 nan 0.000 0.447 46 D N 0.385 120.716 120.400 -0.115 0.000 2.123 46 D HA -0.141 4.507 4.640 0.014 0.000 0.196 46 D C 2.220 178.560 176.300 0.066 0.000 0.992 46 D CA 1.683 55.662 54.000 -0.035 0.000 0.833 46 D CB -0.335 40.440 40.800 -0.042 0.000 0.954 46 D HN 0.442 nan 8.370 nan 0.000 0.455 47 A N 0.756 123.656 122.820 0.133 0.000 1.877 47 A HA -0.142 4.187 4.320 0.014 0.000 0.216 47 A C 2.407 180.111 177.584 0.201 0.000 1.186 47 A CA 0.921 53.078 52.037 0.198 0.000 0.620 47 A CB -0.699 18.499 19.000 0.330 0.000 0.822 47 A HN 0.191 nan 8.150 nan 0.000 0.443 48 I N -0.436 120.290 120.570 0.260 0.000 2.226 48 I HA -0.251 3.928 4.170 0.014 0.000 0.245 48 I C 2.496 178.674 176.117 0.102 0.000 1.100 48 I CA 1.621 63.054 61.300 0.222 0.000 1.374 48 I CB -0.446 37.768 38.000 0.356 0.000 1.057 48 I HN 0.452 nan 8.210 nan 0.000 0.413 49 E N 0.027 120.300 120.200 0.121 0.000 2.106 49 E HA -0.201 4.158 4.350 0.014 0.000 0.192 49 E C 2.242 178.845 176.600 0.006 0.000 0.984 49 E CA 1.403 57.825 56.400 0.037 0.000 0.806 49 E CB -0.136 29.602 29.700 0.063 0.000 0.750 49 E HN 0.323 nan 8.360 nan 0.000 0.458 50 S N 0.909 116.627 115.700 0.031 0.000 2.368 50 S HA -0.196 4.282 4.470 0.014 0.000 0.225 50 S C 2.050 176.658 174.600 0.013 0.000 1.030 50 S CA 1.414 59.627 58.200 0.022 0.000 0.999 50 S CB -0.027 63.196 63.200 0.038 0.000 0.844 50 S HN 0.054 nan 8.310 nan 0.000 0.459 51 R N 1.262 121.775 120.500 0.022 0.000 2.080 51 R HA 0.069 4.417 4.340 0.014 0.000 0.236 51 R C 2.115 178.400 176.300 -0.025 0.000 1.137 51 R CA 2.100 58.205 56.100 0.008 0.000 0.943 51 R CB -1.052 29.261 30.300 0.020 0.000 0.846 51 R HN 0.568 nan 8.270 nan 0.000 0.431 52 I N 0.687 121.221 120.570 -0.060 0.000 2.264 52 I HA -0.263 3.915 4.170 0.014 0.000 0.248 52 I C 2.528 178.609 176.117 -0.060 0.000 1.111 52 I CA 1.897 63.136 61.300 -0.101 0.000 1.382 52 I CB -0.462 37.401 38.000 -0.228 0.000 1.060 52 I HN 0.480 nan 8.210 nan 0.000 0.418 53 E N 1.314 121.489 120.200 -0.042 0.000 2.072 53 E HA -0.249 4.110 4.350 0.014 0.000 0.191 53 E C 1.989 178.577 176.600 -0.019 0.000 0.985 53 E CA 1.320 57.704 56.400 -0.026 0.000 0.801 53 E CB 0.184 29.874 29.700 -0.016 0.000 0.750 53 E HN 0.288 nan 8.360 nan 0.000 0.452 54 K N 0.302 120.693 120.400 -0.014 0.000 2.262 54 K HA 0.049 4.378 4.320 0.014 0.000 0.200 54 K C 0.959 177.554 176.600 -0.010 0.000 1.049 54 K CA 0.649 56.932 56.287 -0.008 0.000 0.979 54 K CB -0.032 32.468 32.500 0.001 0.000 0.773 54 K HN 0.328 nan 8.250 nan 0.000 0.474 55 C N -0.141 119.150 119.300 -0.014 0.000 2.470 55 C HA 0.457 4.926 4.460 0.014 0.000 0.350 55 C C 0.937 175.914 174.990 -0.021 0.000 1.341 55 C CA -1.517 57.494 59.018 -0.012 0.000 2.440 55 C CB 0.062 27.797 27.740 -0.008 0.000 2.295 55 C HN 0.197 nan 8.230 nan 0.000 0.645 56 M N 1.617 121.208 119.600 -0.016 0.000 2.245 56 M HA 0.166 4.654 4.480 0.014 0.000 0.330 56 M C -1.168 175.102 176.300 -0.049 0.000 1.098 56 M CA -0.866 54.420 55.300 -0.023 0.000 1.172 56 M CB -0.130 32.465 32.600 -0.008 0.000 1.467 56 M HN 0.473 nan 8.290 nan 0.000 0.454 57 P HA -0.251 nan 4.420 nan 0.000 0.216 57 P C 0.918 178.130 177.300 -0.146 0.000 1.167 57 P CA 1.985 65.026 63.100 -0.097 0.000 0.933 57 P CB -0.031 31.618 31.700 -0.086 0.000 0.793 58 K N -0.584 119.742 120.400 -0.123 0.000 2.020 58 K HA -0.221 4.108 4.320 0.014 0.000 0.212 58 K C 2.288 178.686 176.600 -0.337 0.000 1.050 58 K CA 1.676 57.857 56.287 -0.176 0.000 0.929 58 K CB -0.623 31.874 32.500 -0.005 0.000 0.714 58 K HN 0.294 nan 8.250 nan 0.000 0.443 59 Q N 0.777 120.504 119.800 -0.123 0.000 2.364 59 Q HA -0.089 4.259 4.340 0.014 0.000 0.207 59 Q C 1.722 177.622 176.000 -0.166 0.000 0.970 59 Q CA 0.945 56.713 55.803 -0.059 0.000 0.888 59 Q CB 0.056 28.828 28.738 0.056 0.000 0.951 59 Q HN 0.291 nan 8.270 nan 0.000 0.469 60 K N 0.316 120.603 120.400 -0.190 0.000 2.148 60 K HA -0.146 4.183 4.320 0.014 0.000 0.204 60 K C 1.981 178.477 176.600 -0.172 0.000 1.050 60 K CA 0.751 56.955 56.287 -0.137 0.000 0.942 60 K CB -0.080 32.368 32.500 -0.088 0.000 0.724 60 K HN 0.111 nan 8.250 nan 0.000 0.446 61 L N 0.401 121.371 121.223 -0.423 0.000 2.056 61 L HA -0.179 4.169 4.340 0.014 0.000 0.207 61 L C 1.889 178.372 176.870 -0.645 0.000 1.078 61 L CA 1.697 56.189 54.840 -0.579 0.000 0.749 61 L CB -0.418 41.126 42.059 -0.860 0.000 0.901 61 L HN 0.096 nan 8.230 nan 0.000 0.433 62 Y N -0.219 119.917 120.300 -0.273 0.000 2.293 62 Y HA 0.003 4.555 4.550 0.004 0.000 0.291 62 Y C 2.575 178.439 175.900 -0.061 0.000 1.137 62 Y CA 0.605 58.588 58.100 -0.195 0.000 1.202 62 Y CB -1.574 36.808 38.460 -0.129 0.000 0.990 62 Y HN 0.278 nan 8.280 nan 0.000 0.537 63 A N -0.397 122.436 122.820 0.023 0.000 1.930 63 A HA -0.152 4.176 4.320 0.014 0.000 0.217 63 A C 1.975 179.564 177.584 0.009 0.000 1.175 63 A CA 1.241 53.276 52.037 -0.003 0.000 0.627 63 A CB -1.161 17.799 19.000 -0.066 0.000 0.815 63 A HN 0.370 nan 8.150 nan 0.000 0.443 64 F N -1.308 118.627 119.950 -0.025 0.000 2.234 64 F HA -0.080 4.457 4.527 0.017 0.000 0.299 64 F C 2.060 178.002 175.800 0.237 0.000 1.087 64 F CA 0.877 58.915 58.000 0.063 0.000 1.340 64 F CB -0.305 38.709 39.000 0.024 0.000 1.031 64 F HN 0.303 nan 8.300 nan 0.000 0.500 65 Y N -0.553 119.909 120.300 0.269 0.000 2.293 65 Y HA -0.034 4.526 4.550 0.018 0.000 0.291 65 Y C 2.450 178.434 175.900 0.140 0.000 1.137 65 Y CA 0.375 58.599 58.100 0.206 0.000 1.202 65 Y CB -1.485 37.082 38.460 0.177 0.000 0.990 65 Y HN 0.030 nan 8.280 nan 0.000 0.537 66 A N 0.059 123.026 122.820 0.245 0.000 1.898 66 A HA -0.150 4.178 4.320 0.014 0.000 0.216 66 A C 2.388 180.030 177.584 0.097 0.000 1.181 66 A CA 1.359 53.466 52.037 0.116 0.000 0.620 66 A CB -1.075 17.954 19.000 0.048 0.000 0.819 66 A HN 0.474 nan 8.150 nan 0.000 0.442 67 L N -0.419 120.841 121.223 0.062 0.000 2.046 67 L HA -0.215 4.133 4.340 0.014 0.000 0.208 67 L C 2.186 179.093 176.870 0.061 0.000 1.077 67 L CA 2.573 57.334 54.840 -0.132 0.000 0.747 67 L CB -0.372 41.447 42.059 -0.400 0.000 0.896 67 L HN 0.522 nan 8.230 nan 0.000 0.432 68 D N -1.124 119.447 120.400 0.285 0.000 2.097 68 D HA -0.243 4.406 4.640 0.014 0.000 0.195 68 D C 2.309 178.736 176.300 0.210 0.000 0.989 68 D CA 1.467 55.700 54.000 0.387 0.000 0.827 68 D CB 0.047 41.149 40.800 0.503 0.000 0.966 68 D HN 0.341 nan 8.370 nan 0.000 0.456 69 S N -0.931 114.857 115.700 0.147 0.000 2.356 69 S HA -0.129 4.350 4.470 0.014 0.000 0.223 69 S C 2.123 176.755 174.600 0.054 0.000 1.032 69 S CA 1.107 59.353 58.200 0.077 0.000 1.005 69 S CB -0.480 62.750 63.200 0.050 0.000 0.867 69 S HN 0.351 nan 8.310 nan 0.000 0.449 70 I N 0.860 121.457 120.570 0.044 0.000 2.226 70 I HA -0.222 3.956 4.170 0.014 0.000 0.245 70 I C 2.489 178.641 176.117 0.060 0.000 1.100 70 I CA 1.044 62.340 61.300 -0.006 0.000 1.374 70 I CB -0.452 37.504 38.000 -0.073 0.000 1.057 70 I HN 0.430 nan 8.210 nan 0.000 0.413 71 C N 0.522 119.890 119.300 0.114 0.000 2.440 71 C HA -0.106 4.362 4.460 0.014 0.000 0.278 71 C C 2.700 177.692 174.990 0.003 0.000 1.295 71 C CA 0.735 59.813 59.018 0.100 0.000 1.738 71 C CB -0.870 26.909 27.740 0.064 0.000 1.987 71 C HN 0.415 nan 8.230 nan 0.000 0.492 72 K N 0.535 120.946 120.400 0.018 0.000 2.186 72 K HA 0.002 4.330 4.320 0.014 0.000 0.202 72 K C 1.574 178.183 176.600 0.016 0.000 1.052 72 K CA 0.866 57.156 56.287 0.005 0.000 0.965 72 K CB -0.049 32.473 32.500 0.037 0.000 0.746 72 K HN 0.509 nan 8.250 nan 0.000 0.457 73 N N -0.164 118.554 118.700 0.030 0.000 2.432 73 N HA -0.027 4.722 4.740 0.014 0.000 0.174 73 N C 1.652 177.190 175.510 0.046 0.000 1.037 73 N CA 0.711 53.779 53.050 0.030 0.000 0.892 73 N CB 0.598 39.099 38.487 0.024 0.000 1.049 73 N HN -0.066 nan 8.380 nan 0.000 0.442 74 V N 0.051 120.005 119.914 0.067 0.000 2.672 74 V HA 0.254 4.383 4.120 0.014 0.000 0.242 74 V C 1.575 177.757 176.094 0.147 0.000 1.059 74 V CA 1.027 63.396 62.300 0.116 0.000 1.081 74 V CB -0.524 31.382 31.823 0.138 0.000 0.752 74 V HN 0.439 nan 8.190 nan 0.000 0.472 75 G N 0.436 109.324 108.800 0.147 0.000 2.514 75 G HA2 -0.307 3.661 3.960 0.014 0.000 0.265 75 G HA3 -0.307 3.661 3.960 0.014 0.000 0.265 75 G C 0.307 175.321 174.900 0.190 0.000 1.150 75 G CA 0.134 45.303 45.100 0.116 0.000 0.959 75 G HN 0.719 nan 8.290 nan 0.000 0.556 76 S N 2.197 117.955 115.700 0.098 0.000 2.568 76 S HA 0.448 4.927 4.470 0.014 0.000 0.282 76 S C -0.138 174.486 174.600 0.039 0.000 1.338 76 S CA 0.238 58.465 58.200 0.044 0.000 1.045 76 S CB 1.072 64.263 63.200 -0.016 0.000 0.873 76 S HN 0.646 nan 8.310 nan 0.000 0.516 77 P HA 0.065 nan 4.420 nan 0.000 0.255 77 P C 0.439 177.626 177.300 -0.188 0.000 1.248 77 P CA 0.412 63.362 63.100 -0.250 0.000 0.807 77 P CB -0.046 31.425 31.700 -0.382 0.000 1.150 78 Y N 1.819 122.212 120.300 0.156 0.000 2.165 78 Y HA -0.208 4.350 4.550 0.014 0.000 0.286 78 Y C 2.825 178.950 175.900 0.375 0.000 1.155 78 Y CA 2.266 60.533 58.100 0.277 0.000 1.164 78 Y CB -1.943 36.744 38.460 0.378 0.000 0.978 78 Y HN 0.081 nan 8.280 nan 0.000 0.513 79 T N -1.584 113.203 114.554 0.389 0.000 2.788 79 T HA -0.198 4.161 4.350 0.014 0.000 0.268 79 T C 1.849 176.736 174.700 0.312 0.000 1.044 79 T CA 1.680 63.982 62.100 0.336 0.000 1.139 79 T CB -0.797 68.100 68.868 0.049 0.000 0.867 79 T HN 0.346 nan 8.240 nan 0.000 0.454 80 I N -0.381 120.256 120.570 0.112 0.000 2.233 80 I HA -0.060 4.118 4.170 0.014 0.000 0.243 80 I C 2.516 178.644 176.117 0.018 0.000 1.093 80 I CA 1.379 62.681 61.300 0.004 0.000 1.380 80 I CB -0.503 37.394 38.000 -0.171 0.000 1.067 80 I HN 0.150 nan 8.210 nan 0.000 0.413 81 Y N 0.145 120.410 120.300 -0.057 0.000 2.097 81 Y HA -0.278 4.282 4.550 0.017 0.000 0.282 81 Y C 2.451 178.281 175.900 -0.117 0.000 1.152 81 Y CA 1.396 59.393 58.100 -0.170 0.000 1.136 81 Y CB -0.344 37.895 38.460 -0.369 0.000 0.975 81 Y HN -0.011 nan 8.280 nan 0.000 0.498 82 F N -0.724 119.377 119.950 0.253 0.000 2.269 82 F HA -0.211 4.323 4.527 0.011 0.000 0.301 82 F C 2.483 178.277 175.800 -0.010 0.000 1.082 82 F CA 1.216 59.284 58.000 0.114 0.000 1.360 82 F CB -0.867 38.214 39.000 0.134 0.000 1.041 82 F HN -0.126 nan 8.300 nan 0.000 0.512 83 S N -0.283 115.548 115.700 0.219 0.000 2.419 83 S HA -0.183 4.295 4.470 0.014 0.000 0.235 83 S C 2.073 176.722 174.600 0.082 0.000 1.019 83 S CA 0.941 59.205 58.200 0.106 0.000 0.982 83 S CB -0.245 63.060 63.200 0.174 0.000 0.789 83 S HN 0.369 nan 8.310 nan 0.000 0.490 84 R N 1.363 121.920 120.500 0.095 0.000 2.096 84 R HA 0.066 4.415 4.340 0.014 0.000 0.235 84 R C 0.991 177.342 176.300 0.085 0.000 1.127 84 R CA 1.210 57.356 56.100 0.077 0.000 0.968 84 R CB -0.138 30.205 30.300 0.071 0.000 0.861 84 R HN 0.352 nan 8.270 nan 0.000 0.440 85 N N -0.108 118.651 118.700 0.098 0.000 2.177 85 N HA 0.013 4.761 4.740 0.014 0.000 0.218 85 N C 1.131 176.713 175.510 0.120 0.000 1.182 85 N CA -0.027 53.084 53.050 0.102 0.000 0.882 85 N CB 0.674 39.210 38.487 0.081 0.000 1.052 85 N HN 0.033 nan 8.380 nan 0.000 0.519 86 L N 0.709 121.995 121.223 0.105 0.000 2.013 86 L HA -0.153 4.195 4.340 0.014 0.000 0.212 86 L C 2.078 179.061 176.870 0.189 0.000 1.073 86 L CA 1.608 56.505 54.840 0.096 0.000 0.753 86 L CB -0.598 41.377 42.059 -0.139 0.000 0.890 86 L HN 0.077 nan 8.230 nan 0.000 0.432 87 F N 0.368 120.345 119.950 0.044 0.000 2.075 87 F HA -0.254 4.284 4.527 0.017 0.000 0.297 87 F C 2.363 178.179 175.800 0.026 0.000 1.113 87 F CA 2.052 60.066 58.000 0.023 0.000 1.218 87 F CB -0.644 38.347 39.000 -0.014 0.000 0.984 87 F HN 0.207 nan 8.300 nan 0.000 0.472 88 N N 0.754 119.327 118.700 -0.212 0.000 2.166 88 N HA -0.168 4.580 4.740 0.014 0.000 0.186 88 N C 1.928 177.322 175.510 -0.194 0.000 1.019 88 N CA 1.434 54.292 53.050 -0.319 0.000 0.856 88 N CB -0.757 37.692 38.487 -0.063 0.000 0.993 88 N HN 0.357 nan 8.380 nan 0.000 0.426 89 L N 0.086 121.299 121.223 -0.016 0.000 2.017 89 L HA -0.134 4.215 4.340 0.014 0.000 0.208 89 L C 2.195 179.188 176.870 0.204 0.000 1.073 89 L CA 1.533 56.426 54.840 0.089 0.000 0.745 89 L CB -0.925 41.223 42.059 0.148 0.000 0.894 89 L HN 0.118 nan 8.230 nan 0.000 0.432 90 Y N 0.368 120.742 120.300 0.123 0.000 2.163 90 Y HA -0.271 4.289 4.550 0.017 0.000 0.288 90 Y C 2.738 178.544 175.900 -0.157 0.000 1.136 90 Y CA 2.392 60.533 58.100 0.070 0.000 1.147 90 Y CB -0.207 38.273 38.460 0.034 0.000 0.987 90 Y HN 0.243 nan 8.280 nan 0.000 0.509 91 K N 0.306 120.537 120.400 -0.281 0.000 2.009 91 K HA -0.264 4.064 4.320 0.014 0.000 0.210 91 K C 2.507 178.879 176.600 -0.379 0.000 1.049 91 K CA 1.784 57.637 56.287 -0.724 0.000 0.929 91 K CB -0.364 31.339 32.500 -1.328 0.000 0.714 91 K HN 0.270 nan 8.250 nan 0.000 0.440 92 R N 0.018 120.358 120.500 -0.267 0.000 2.096 92 R HA -0.113 4.236 4.340 0.014 0.000 0.235 92 R C 1.820 178.085 176.300 -0.057 0.000 1.127 92 R CA 2.020 58.042 56.100 -0.130 0.000 0.968 92 R CB -0.341 29.900 30.300 -0.098 0.000 0.861 92 R HN 0.253 nan 8.270 nan 0.000 0.440 93 T N 0.105 114.637 114.554 -0.037 0.000 2.701 93 T HA -0.187 4.172 4.350 0.014 0.000 0.263 93 T C 1.371 176.035 174.700 -0.060 0.000 1.040 93 T CA 1.517 63.604 62.100 -0.022 0.000 1.147 93 T CB -0.533 68.380 68.868 0.077 0.000 0.865 93 T HN 0.357 nan 8.240 nan 0.000 0.426 94 Y N 1.794 121.962 120.300 -0.221 0.000 2.151 94 Y HA -0.111 4.448 4.550 0.015 0.000 0.284 94 Y C 1.932 177.815 175.900 -0.028 0.000 1.166 94 Y CA 1.235 59.242 58.100 -0.155 0.000 1.163 94 Y CB -0.512 37.917 38.460 -0.051 0.000 0.974 94 Y HN 0.140 nan 8.280 nan 0.000 0.511 95 L N -0.339 121.023 121.223 0.231 0.000 2.465 95 L HA -0.123 4.225 4.340 0.014 0.000 0.224 95 L C 1.214 178.105 176.870 0.036 0.000 1.145 95 L CA 0.642 55.586 54.840 0.173 0.000 0.834 95 L CB -0.232 41.915 42.059 0.147 0.000 0.944 95 L HN 0.283 nan 8.230 nan 0.000 0.451 96 L N -0.590 120.621 121.223 -0.020 0.000 2.959 96 L HA 0.209 4.558 4.340 0.014 0.000 0.259 96 L C 0.090 176.911 176.870 -0.082 0.000 1.185 96 L CA -0.314 54.500 54.840 -0.043 0.000 0.998 96 L CB 0.775 42.812 42.059 -0.035 0.000 1.337 96 L HN 0.012 nan 8.230 nan 0.000 0.555 97 V N -4.278 115.554 119.914 -0.136 0.000 3.046 97 V HA 0.509 4.638 4.120 0.014 0.000 0.316 97 V C -0.403 175.575 176.094 -0.194 0.000 1.104 97 V CA -1.042 61.156 62.300 -0.170 0.000 1.006 97 V CB 1.863 33.554 31.823 -0.220 0.000 1.058 97 V HN 0.183 nan 8.190 nan 0.000 0.440 98 D N 1.291 121.592 120.400 -0.165 0.000 2.363 98 D HA 0.021 4.670 4.640 0.014 0.000 0.240 98 D C 0.431 176.616 176.300 -0.191 0.000 1.236 98 D CA -0.333 53.580 54.000 -0.145 0.000 0.927 98 D CB 0.636 41.375 40.800 -0.102 0.000 1.150 98 D HN 0.571 nan 8.370 nan 0.000 0.458 99 N N -0.340 118.272 118.700 -0.146 0.000 2.309 99 N HA -0.094 4.654 4.740 0.014 0.000 0.182 99 N C 1.605 177.042 175.510 -0.120 0.000 1.018 99 N CA 0.935 53.898 53.050 -0.145 0.000 0.876 99 N CB -0.136 38.299 38.487 -0.087 0.000 0.972 99 N HN 0.496 nan 8.380 nan 0.000 0.434 100 T N 0.298 114.796 114.554 -0.094 0.000 2.812 100 T HA -0.046 4.312 4.350 0.014 0.000 0.264 100 T C 1.938 176.584 174.700 -0.089 0.000 1.042 100 T CA 1.142 63.202 62.100 -0.066 0.000 1.140 100 T CB -0.299 68.545 68.868 -0.040 0.000 0.870 100 T HN 0.238 nan 8.240 nan 0.000 0.445 101 T N 1.872 116.345 114.554 -0.135 0.000 2.833 101 T HA -0.045 4.314 4.350 0.014 0.000 0.269 101 T C 2.127 176.695 174.700 -0.220 0.000 1.054 101 T CA 0.892 62.884 62.100 -0.180 0.000 1.135 101 T CB -0.126 68.606 68.868 -0.226 0.000 0.869 101 T HN 0.342 nan 8.240 nan 0.000 0.466 102 R N 0.829 121.161 120.500 -0.280 0.000 2.081 102 R HA -0.091 4.257 4.340 0.014 0.000 0.235 102 R C 2.954 179.203 176.300 -0.085 0.000 1.131 102 R CA 1.836 57.727 56.100 -0.349 0.000 0.960 102 R CB -0.681 29.285 30.300 -0.557 0.000 0.856 102 R HN 0.552 nan 8.270 nan 0.000 0.436 103 T N -0.830 113.694 114.554 -0.050 0.000 2.867 103 T HA -0.093 4.265 4.350 0.014 0.000 0.268 103 T C 1.673 176.387 174.700 0.023 0.000 1.057 103 T CA 0.987 63.095 62.100 0.013 0.000 1.136 103 T CB -0.045 68.828 68.868 0.009 0.000 0.874 103 T HN 0.190 nan 8.240 nan 0.000 0.466 104 K N 0.799 121.200 120.400 0.001 0.000 2.097 104 K HA 0.179 4.508 4.320 0.014 0.000 0.205 104 K C 2.305 178.921 176.600 0.026 0.000 1.050 104 K CA 0.949 57.262 56.287 0.043 0.000 0.938 104 K CB -0.367 32.173 32.500 0.066 0.000 0.718 104 K HN 0.330 nan 8.250 nan 0.000 0.442 105 L N 0.774 121.968 121.223 -0.050 0.000 2.093 105 L HA -0.161 4.187 4.340 0.014 0.000 0.208 105 L C 2.258 179.179 176.870 0.085 0.000 1.085 105 L CA 1.048 55.833 54.840 -0.093 0.000 0.755 105 L CB -0.332 41.580 42.059 -0.245 0.000 0.904 105 L HN 0.170 nan 8.230 nan 0.000 0.435 106 I N -0.219 120.434 120.570 0.139 0.000 2.252 106 I HA -0.257 3.922 4.170 0.014 0.000 0.245 106 I C 2.126 178.317 176.117 0.124 0.000 1.102 106 I CA 0.997 62.408 61.300 0.185 0.000 1.385 106 I CB -0.360 37.736 38.000 0.160 0.000 1.064 106 I HN 0.320 nan 8.210 nan 0.000 0.414 107 N N 0.636 119.368 118.700 0.053 0.000 2.244 107 N HA -0.175 4.573 4.740 0.014 0.000 0.183 107 N C 1.827 177.290 175.510 -0.079 0.000 1.016 107 N CA 1.212 54.265 53.050 0.005 0.000 0.866 107 N CB -0.293 38.199 38.487 0.009 0.000 0.980 107 N HN 0.386 nan 8.380 nan 0.000 0.430 108 M N -0.380 119.143 119.600 -0.128 0.000 2.117 108 M HA -0.148 4.341 4.480 0.014 0.000 0.262 108 M C 1.965 177.821 176.300 -0.739 0.000 1.065 108 M CA 1.359 56.455 55.300 -0.341 0.000 1.114 108 M CB -0.160 32.273 32.600 -0.279 0.000 1.361 108 M HN 0.034 nan 8.290 nan 0.000 0.408 109 F N 1.273 120.786 119.950 -0.729 0.000 2.134 109 F HA -0.194 4.341 4.527 0.013 0.000 0.299 109 F C 1.959 177.639 175.800 -0.200 0.000 1.097 109 F CA 1.857 59.485 58.000 -0.621 0.000 1.264 109 F CB -0.376 38.427 39.000 -0.328 0.000 1.001 109 F HN 0.073 nan 8.300 nan 0.000 0.479 110 K N 0.330 120.572 120.400 -0.263 0.000 2.063 110 K HA -0.163 4.166 4.320 0.014 0.000 0.208 110 K C 2.025 178.501 176.600 -0.207 0.000 1.048 110 K CA 1.887 58.021 56.287 -0.255 0.000 0.928 110 K CB -0.463 31.994 32.500 -0.072 0.000 0.713 110 K HN 0.367 nan 8.250 nan 0.000 0.442 111 L N -0.603 120.528 121.223 -0.152 0.000 2.465 111 L HA -0.096 4.253 4.340 0.014 0.000 0.224 111 L C 1.701 178.618 176.870 0.079 0.000 1.145 111 L CA 0.227 55.039 54.840 -0.047 0.000 0.834 111 L CB -0.269 41.772 42.059 -0.030 0.000 0.944 111 L HN 0.319 nan 8.230 nan 0.000 0.451 112 W N -0.387 120.846 121.300 -0.111 0.000 2.595 112 W HA -0.022 4.644 4.660 0.011 0.000 0.257 112 W C 1.870 178.305 176.519 -0.141 0.000 1.267 112 W CA 0.119 57.421 57.345 -0.072 0.000 1.300 112 W CB -0.365 29.140 29.460 0.075 0.000 1.120 112 W HN 0.138 nan 8.180 nan 0.000 0.618 113 L N -0.271 120.937 121.223 -0.023 0.000 2.240 113 L HA -0.053 4.295 4.340 0.014 0.000 0.211 113 L C 0.632 177.484 176.870 -0.030 0.000 1.106 113 L CA 1.423 56.220 54.840 -0.072 0.000 0.793 113 L CB -0.997 40.963 42.059 -0.165 0.000 0.927 113 L HN -0.097 nan 8.230 nan 0.000 0.446 114 N N -0.120 118.569 118.700 -0.019 0.000 2.716 114 N HA 0.164 4.913 4.740 0.014 0.000 0.245 114 N C -2.819 172.690 175.510 -0.002 0.000 1.495 114 N CA -1.369 51.673 53.050 -0.013 0.000 0.759 114 N CB 0.950 39.426 38.487 -0.018 0.000 1.261 114 N HN -0.129 nan 8.380 nan 0.000 0.515 115 P HA 0.229 nan 4.420 nan 0.000 0.276 115 P C -0.636 176.663 177.300 -0.000 0.000 1.235 115 P CA 0.253 63.361 63.100 0.014 0.000 0.772 115 P CB 0.380 32.084 31.700 0.007 0.000 0.871 116 N N 1.396 120.098 118.700 0.003 0.000 2.708 116 N HA -0.256 4.493 4.740 0.014 0.000 0.249 116 N C -0.020 175.488 175.510 -0.004 0.000 1.097 116 N CA 1.153 54.202 53.050 -0.001 0.000 0.710 116 N CB -1.800 36.686 38.487 -0.002 0.000 1.032 116 N HN 0.604 nan 8.380 nan 0.000 0.551 117 D N -2.134 118.263 120.400 -0.005 0.000 2.708 117 D HA -0.202 4.447 4.640 0.014 0.000 0.236 117 D C 0.995 177.291 176.300 -0.007 0.000 1.146 117 D CA 1.661 55.658 54.000 -0.006 0.000 0.662 117 D CB -0.912 39.885 40.800 -0.005 0.000 1.059 117 D HN 0.641 nan 8.370 nan 0.000 0.428 118 T N -3.965 110.583 114.554 -0.009 0.000 3.054 118 T HA 0.343 4.701 4.350 0.014 0.000 0.259 118 T C 1.960 176.654 174.700 -0.011 0.000 1.092 118 T CA 0.835 62.928 62.100 -0.011 0.000 1.121 118 T CB 0.354 69.213 68.868 -0.015 0.000 0.912 118 T HN 1.074 nan 8.240 nan 0.000 0.489 119 G N 1.230 110.023 108.800 -0.011 0.000 2.143 119 G HA2 -0.180 3.789 3.960 0.014 0.000 0.249 119 G HA3 -0.180 3.789 3.960 0.014 0.000 0.249 119 G C -0.168 174.725 174.900 -0.012 0.000 0.981 119 G CA 0.262 45.356 45.100 -0.010 0.000 0.665 119 G HN 0.653 nan 8.290 nan 0.000 0.528 120 L N 0.170 121.383 121.223 -0.016 0.000 2.409 120 L HA 0.459 4.808 4.340 0.014 0.000 0.272 120 L C -2.340 174.513 176.870 -0.027 0.000 0.980 120 L CA -2.418 52.411 54.840 -0.019 0.000 0.826 120 L CB 2.387 44.432 42.059 -0.022 0.000 1.268 120 L HN -0.179 nan 8.230 nan 0.000 0.407 121 P HA -0.022 nan 4.420 nan 0.000 0.265 121 P C 0.451 177.706 177.300 -0.075 0.000 1.193 121 P CA -0.289 62.800 63.100 -0.019 0.000 0.765 121 P CB 0.810 32.519 31.700 0.016 0.000 0.823 122 L N 3.392 124.526 121.223 -0.147 0.000 2.141 122 L HA 0.072 4.420 4.340 0.014 0.000 0.209 122 L C 0.291 176.778 176.870 -0.639 0.000 1.094 122 L CA 1.872 56.453 54.840 -0.432 0.000 0.763 122 L CB -0.399 41.278 42.059 -0.638 0.000 0.908 122 L HN 0.223 nan 8.230 nan 0.000 0.437 123 F N -1.394 118.503 119.950 -0.088 0.000 2.639 123 F HA 0.419 4.954 4.527 0.014 0.000 0.339 123 F C 0.381 176.170 175.800 -0.017 0.000 1.071 123 F CA -1.445 56.511 58.000 -0.074 0.000 0.994 123 F CB 0.256 39.170 39.000 -0.143 0.000 1.341 123 F HN -0.352 nan 8.300 nan 0.000 0.498 124 E N 0.495 120.834 120.200 0.232 0.000 2.558 124 E HA 0.126 4.485 4.350 0.014 0.000 0.255 124 E C 1.316 177.988 176.600 0.121 0.000 0.968 124 E CA 0.731 57.208 56.400 0.128 0.000 0.939 124 E CB 0.828 30.589 29.700 0.102 0.000 0.921 124 E HN 0.690 nan 8.360 nan 0.000 0.477 125 G N 3.232 112.082 108.800 0.083 0.000 2.475 125 G HA2 -0.353 3.616 3.960 0.014 0.000 0.220 125 G HA3 -0.353 3.616 3.960 0.014 0.000 0.220 125 G C 1.439 176.384 174.900 0.074 0.000 1.125 125 G CA 1.183 46.330 45.100 0.078 0.000 0.755 125 G HN 0.637 nan 8.290 nan 0.000 0.565 126 S N 1.206 116.938 115.700 0.053 0.000 2.355 126 S HA 0.171 4.649 4.470 0.014 0.000 0.222 126 S C 2.662 177.275 174.600 0.022 0.000 1.031 126 S CA 1.429 59.643 58.200 0.023 0.000 0.993 126 S CB -0.625 62.578 63.200 0.004 0.000 0.859 126 S HN 0.618 nan 8.310 nan 0.000 0.453 127 A N 2.284 125.138 122.820 0.058 0.000 1.908 127 A HA 0.068 4.397 4.320 0.014 0.000 0.218 127 A C 2.361 180.028 177.584 0.138 0.000 1.181 127 A CA 1.610 53.697 52.037 0.083 0.000 0.627 127 A CB -1.001 18.052 19.000 0.090 0.000 0.818 127 A HN 0.546 nan 8.150 nan 0.000 0.445 128 L N -0.873 120.471 121.223 0.202 0.000 2.093 128 L HA -0.191 4.158 4.340 0.014 0.000 0.208 128 L C 2.569 179.609 176.870 0.284 0.000 1.085 128 L CA 1.518 56.571 54.840 0.355 0.000 0.755 128 L CB -0.600 41.666 42.059 0.345 0.000 0.904 128 L HN 0.485 nan 8.230 nan 0.000 0.435 129 E N 0.211 120.499 120.200 0.146 0.000 2.072 129 E HA -0.193 4.165 4.350 0.014 0.000 0.191 129 E C 2.168 178.779 176.600 0.017 0.000 0.985 129 E CA 0.907 57.359 56.400 0.087 0.000 0.801 129 E CB 0.047 29.769 29.700 0.037 0.000 0.750 129 E HN 0.419 nan 8.360 nan 0.000 0.452 130 K N 0.558 120.919 120.400 -0.064 0.000 2.097 130 K HA -0.095 4.233 4.320 0.014 0.000 0.206 130 K C 2.149 178.737 176.600 -0.020 0.000 1.049 130 K CA 0.907 57.056 56.287 -0.230 0.000 0.933 130 K CB -0.063 32.026 32.500 -0.683 0.000 0.717 130 K HN 0.135 nan 8.250 nan 0.000 0.442 131 I N 0.980 121.596 120.570 0.075 0.000 2.252 131 I HA -0.258 3.920 4.170 0.014 0.000 0.245 131 I C 2.589 178.587 176.117 -0.198 0.000 1.102 131 I CA 1.196 62.487 61.300 -0.015 0.000 1.385 131 I CB -0.177 37.601 38.000 -0.371 0.000 1.064 131 I HN 0.265 nan 8.210 nan 0.000 0.414 132 E N 1.025 121.120 120.200 -0.175 0.000 2.110 132 E HA -0.272 4.087 4.350 0.014 0.000 0.193 132 E C 2.145 178.715 176.600 -0.050 0.000 0.988 132 E CA 1.292 57.620 56.400 -0.119 0.000 0.804 132 E CB 0.012 29.787 29.700 0.126 0.000 0.745 132 E HN 0.504 nan 8.360 nan 0.000 0.458 133 Q N -0.580 119.222 119.800 0.003 0.000 2.119 133 Q HA -0.148 4.200 4.340 0.014 0.000 0.201 133 Q C 2.012 178.034 176.000 0.036 0.000 0.972 133 Q CA 1.318 57.129 55.803 0.012 0.000 0.847 133 Q CB -0.234 28.511 28.738 0.010 0.000 0.903 133 Q HN 0.367 nan 8.270 nan 0.000 0.433 134 F N 1.306 121.233 119.950 -0.038 0.000 2.146 134 F HA -0.133 4.403 4.527 0.014 0.000 0.298 134 F C 1.695 177.414 175.800 -0.136 0.000 1.096 134 F CA 1.124 59.110 58.000 -0.023 0.000 1.275 134 F CB -0.160 38.887 39.000 0.078 0.000 1.008 134 F HN -0.062 nan 8.300 nan 0.000 0.480 135 L N -0.087 120.916 121.223 -0.367 0.000 2.083 135 L HA -0.216 4.133 4.340 0.014 0.000 0.209 135 L C 2.493 179.163 176.870 -0.333 0.000 1.083 135 L CA 1.263 55.813 54.840 -0.483 0.000 0.752 135 L CB -0.646 41.220 42.059 -0.321 0.000 0.899 135 L HN 0.203 nan 8.230 nan 0.000 0.433 136 I N -0.164 120.283 120.570 -0.204 0.000 2.252 136 I HA -0.281 3.897 4.170 0.014 0.000 0.245 136 I C 2.302 178.328 176.117 -0.152 0.000 1.102 136 I CA 1.382 62.604 61.300 -0.130 0.000 1.385 136 I CB -0.212 37.747 38.000 -0.068 0.000 1.064 136 I HN 0.174 nan 8.210 nan 0.000 0.414 137 K N 0.764 121.054 120.400 -0.182 0.000 2.442 137 K HA 0.001 4.329 4.320 0.014 0.000 0.198 137 K C 1.469 177.934 176.600 -0.226 0.000 1.042 137 K CA 0.968 57.160 56.287 -0.158 0.000 0.958 137 K CB -0.020 32.421 32.500 -0.099 0.000 0.766 137 K HN 0.287 nan 8.250 nan 0.000 0.474 138 A N 0.508 123.104 122.820 -0.374 0.000 2.423 138 A HA 0.145 4.474 4.320 0.014 0.000 0.246 138 A C 0.247 177.725 177.584 -0.178 0.000 1.278 138 A CA -0.247 51.584 52.037 -0.342 0.000 0.903 138 A CB 0.120 18.721 19.000 -0.664 0.000 0.997 138 A HN 0.096 nan 8.150 nan 0.000 0.510 139 S N -1.686 113.929 115.700 -0.142 0.000 3.682 139 S HA -0.226 4.252 4.470 0.014 0.000 0.354 139 S C 0.891 175.456 174.600 -0.058 0.000 1.034 139 S CA 0.824 58.978 58.200 -0.076 0.000 1.084 139 S CB -1.721 61.453 63.200 -0.044 0.000 0.903 139 S HN 1.593 nan 8.310 nan 0.000 0.470 140 A N -1.180 121.586 122.820 -0.091 0.000 2.419 140 A HA 0.760 5.089 4.320 0.014 0.000 0.233 140 A C 0.573 178.140 177.584 -0.028 0.000 1.217 140 A CA 0.778 52.791 52.037 -0.040 0.000 0.944 140 A CB 0.679 19.655 19.000 -0.041 0.000 1.025 140 A HN 1.543 nan 8.150 nan 0.000 0.524 141 A N -0.595 122.197 122.820 -0.047 0.000 2.549 141 A HA 0.739 5.067 4.320 0.014 0.000 0.297 141 A C -0.148 177.430 177.584 -0.010 0.000 1.061 141 A CA -0.001 52.030 52.037 -0.010 0.000 0.690 141 A CB 0.640 19.634 19.000 -0.011 0.000 1.287 141 A HN 1.319 nan 8.150 nan 0.000 0.402 142 A N 1.111 123.936 122.820 0.010 0.000 2.409 142 A HA 0.541 4.869 4.320 0.014 0.000 0.262 142 A C -0.202 177.385 177.584 0.005 0.000 1.113 142 A CA -0.307 51.733 52.037 0.006 0.000 0.790 142 A CB -0.490 18.517 19.000 0.012 0.000 1.046 142 A HN 0.971 nan 8.150 nan 0.000 0.496 143 L N 3.572 124.793 121.223 -0.003 0.000 2.698 143 L HA 0.078 4.427 4.340 0.014 0.000 0.272 143 L C 0.847 177.720 176.870 0.006 0.000 1.154 143 L CA 1.013 55.852 54.840 -0.002 0.000 0.964 143 L CB -1.564 40.492 42.059 -0.006 0.000 1.272 143 L HN 0.961 nan 8.230 nan 0.000 0.483 144 E N 0.000 120.208 120.200 0.013 0.000 2.725 144 E HA 0.000 4.359 4.350 0.014 0.000 0.291 144 E CA 0.000 56.410 56.400 0.016 0.000 0.976 144 E CB 0.000 29.707 29.700 0.011 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440