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 3oi4_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 2.949 124.161 121.223 -0.018 0.000 2.912 2 L HA -0.196 4.144 4.340 0.000 0.000 0.582 2 L C 1.094 177.952 176.870 -0.019 0.000 1.001 2 L CA 0.615 55.441 54.840 -0.023 0.000 1.305 2 L CB -1.001 41.039 42.059 -0.031 0.000 1.620 2 L HN 0.685 nan 8.230 nan 0.000 0.785 3 T N -1.876 112.668 114.554 -0.018 0.000 2.814 3 T HA -0.035 4.315 4.350 0.000 0.000 0.254 3 T C 0.539 175.232 174.700 -0.010 0.000 1.037 3 T CA 1.039 63.131 62.100 -0.013 0.000 1.143 3 T CB 0.143 69.003 68.868 -0.013 0.000 0.866 3 T HN 0.585 nan 8.240 nan 0.000 0.431 4 D N 2.271 122.662 120.400 -0.015 0.000 2.446 4 D HA 0.410 5.050 4.640 0.000 0.000 0.251 4 D C -2.135 174.151 176.300 -0.023 0.000 1.137 4 D CA -2.639 51.355 54.000 -0.010 0.000 0.890 4 D CB 1.823 42.616 40.800 -0.011 0.000 1.071 4 D HN -0.083 nan 8.370 nan 0.000 0.528 5 P HA -0.106 nan 4.420 nan 0.000 0.218 5 P C 1.115 178.375 177.300 -0.066 0.000 1.148 5 P CA 0.724 63.797 63.100 -0.045 0.000 0.822 5 P CB 0.288 31.966 31.700 -0.036 0.000 0.784 6 I N -0.299 120.239 120.570 -0.054 0.000 2.286 6 I HA -0.151 4.019 4.170 0.000 0.000 0.245 6 I C 2.428 178.485 176.117 -0.101 0.000 1.104 6 I CA 1.447 62.687 61.300 -0.100 0.000 1.397 6 I CB -1.602 36.353 38.000 -0.075 0.000 1.072 6 I HN -0.137 nan 8.210 nan 0.000 0.417 7 A N 0.319 123.096 122.820 -0.071 0.000 1.902 7 A HA -0.295 4.025 4.320 0.000 0.000 0.217 7 A C 2.013 179.546 177.584 -0.085 0.000 1.181 7 A CA 2.246 54.236 52.037 -0.078 0.000 0.623 7 A CB -1.051 17.915 19.000 -0.057 0.000 0.818 7 A HN 0.500 nan 8.150 nan 0.000 0.443 8 D N -0.734 119.622 120.400 -0.073 0.000 2.137 8 D HA -0.276 4.364 4.640 0.000 0.000 0.193 8 D C 2.013 178.260 176.300 -0.088 0.000 0.993 8 D CA 2.275 56.232 54.000 -0.071 0.000 0.846 8 D CB -0.291 40.473 40.800 -0.061 0.000 0.990 8 D HN 0.389 nan 8.370 nan 0.000 0.448 9 M N -0.027 119.513 119.600 -0.101 0.000 2.405 9 M HA -0.276 4.204 4.480 0.000 0.000 0.256 9 M C 2.028 178.250 176.300 -0.130 0.000 1.067 9 M CA 2.014 57.243 55.300 -0.119 0.000 1.073 9 M CB -0.503 32.006 32.600 -0.152 0.000 1.273 9 M HN 0.228 nan 8.290 nan 0.000 0.443 10 L N -0.439 120.695 121.223 -0.148 0.000 2.137 10 L HA -0.242 4.098 4.340 0.000 0.000 0.213 10 L C 2.297 179.070 176.870 -0.162 0.000 1.085 10 L CA 2.277 57.014 54.840 -0.172 0.000 0.760 10 L CB -1.734 40.216 42.059 -0.181 0.000 0.893 10 L HN 0.568 nan 8.230 nan 0.000 0.434 11 T N -1.363 113.113 114.554 -0.131 0.000 2.809 11 T HA -0.068 4.282 4.350 0.000 0.000 0.260 11 T C 2.012 176.652 174.700 -0.100 0.000 1.039 11 T CA 0.449 62.480 62.100 -0.117 0.000 1.141 11 T CB -0.092 68.720 68.868 -0.093 0.000 0.869 11 T HN 0.251 nan 8.240 nan 0.000 0.437 12 R N 0.551 121.000 120.500 -0.084 0.000 2.140 12 R HA -0.119 4.221 4.340 0.000 0.000 0.250 12 R C 2.333 178.589 176.300 -0.074 0.000 1.150 12 R CA 1.454 57.515 56.100 -0.064 0.000 0.966 12 R CB -0.764 29.507 30.300 -0.049 0.000 0.869 12 R HN 0.428 nan 8.270 nan 0.000 0.445 13 I N -0.116 120.394 120.570 -0.099 0.000 2.094 13 I HA -0.286 3.884 4.170 0.000 0.000 0.234 13 I C 2.790 178.835 176.117 -0.120 0.000 1.063 13 I CA 1.093 62.328 61.300 -0.109 0.000 1.328 13 I CB -0.415 37.500 38.000 -0.142 0.000 1.058 13 I HN 0.153 nan 8.210 nan 0.000 0.400 14 R N 0.919 121.328 120.500 -0.152 0.000 2.153 14 R HA -0.252 4.088 4.340 0.000 0.000 0.252 14 R C 2.093 178.313 176.300 -0.133 0.000 1.158 14 R CA 2.079 58.078 56.100 -0.168 0.000 0.975 14 R CB -0.282 29.905 30.300 -0.189 0.000 0.871 14 R HN 0.461 nan 8.270 nan 0.000 0.450 15 N N -0.148 118.487 118.700 -0.107 0.000 2.109 15 N HA -0.093 4.647 4.740 0.000 0.000 0.188 15 N C 1.701 177.164 175.510 -0.080 0.000 1.034 15 N CA 1.297 54.294 53.050 -0.088 0.000 0.846 15 N CB -0.388 38.059 38.487 -0.068 0.000 1.010 15 N HN 0.265 nan 8.380 nan 0.000 0.425 16 A N 0.878 123.662 122.820 -0.059 0.000 1.958 16 A HA -0.228 4.092 4.320 0.000 0.000 0.221 16 A C 2.434 180.010 177.584 -0.014 0.000 1.178 16 A CA 2.727 54.748 52.037 -0.027 0.000 0.642 16 A CB -1.245 17.748 19.000 -0.011 0.000 0.816 16 A HN 0.575 nan 8.150 nan 0.000 0.453 17 T N -3.193 111.341 114.554 -0.032 0.000 2.770 17 T HA -0.117 4.233 4.350 0.000 0.000 0.263 17 T C 1.919 176.402 174.700 -0.361 0.000 1.039 17 T CA 1.295 63.404 62.100 0.014 0.000 1.142 17 T CB -0.330 68.536 68.868 -0.004 0.000 0.868 17 T HN 0.275 nan 8.240 nan 0.000 0.435 18 R N 1.332 121.641 120.500 -0.319 0.000 2.244 18 R HA -0.041 4.299 4.340 0.000 0.000 0.252 18 R C 2.399 178.426 176.300 -0.455 0.000 1.177 18 R CA 1.397 57.266 56.100 -0.385 0.000 1.004 18 R CB -1.086 29.105 30.300 -0.181 0.000 0.873 18 R HN 0.684 nan 8.270 nan 0.000 0.469 19 V N -5.138 114.583 119.914 -0.321 0.000 3.643 19 V HA 0.225 4.345 4.120 0.000 0.000 0.280 19 V C -0.465 175.651 176.094 0.037 0.000 1.351 19 V CA -0.491 61.762 62.300 -0.079 0.000 1.073 19 V CB -0.592 31.218 31.823 -0.022 0.000 0.863 19 V HN 0.366 nan 8.190 nan 0.000 0.436 20 Y N -0.557 119.647 120.300 -0.160 0.000 3.027 20 Y HA -0.149 4.401 4.550 0.000 0.000 0.146 20 Y C 0.437 176.171 175.900 -0.277 0.000 1.924 20 Y CA 0.894 58.675 58.100 -0.531 0.000 1.039 20 Y CB -1.797 36.238 38.460 -0.709 0.000 1.555 20 Y HN 0.533 nan 8.280 nan 0.000 0.371 21 K N 0.938 121.398 120.400 0.100 0.000 2.123 21 K HA 0.340 4.660 4.320 0.000 0.000 0.259 21 K C 1.205 177.935 176.600 0.216 0.000 0.960 21 K CA -0.190 56.167 56.287 0.117 0.000 0.872 21 K CB 1.335 33.880 32.500 0.074 0.000 1.079 21 K HN 0.351 nan 8.250 nan 0.000 0.440 22 E N 1.487 121.784 120.200 0.162 0.000 2.037 22 E HA -0.230 4.120 4.350 0.000 0.000 0.214 22 E C -0.002 176.725 176.600 0.212 0.000 1.041 22 E CA 2.280 58.801 56.400 0.203 0.000 0.872 22 E CB 0.026 29.822 29.700 0.160 0.000 0.785 22 E HN 0.608 nan 8.360 nan 0.000 0.476 23 S N -2.709 113.054 115.700 0.105 0.000 2.810 23 S HA 0.727 5.197 4.470 0.000 0.000 0.315 23 S C -0.622 173.942 174.600 -0.061 0.000 1.138 23 S CA -0.507 57.665 58.200 -0.047 0.000 0.889 23 S CB 2.088 65.108 63.200 -0.300 0.000 1.236 23 S HN 0.131 nan 8.310 nan 0.000 0.548 24 T N 0.926 115.402 114.554 -0.129 0.000 3.291 24 T HA 0.397 4.747 4.350 0.000 0.000 0.344 24 T C -2.479 172.170 174.700 -0.086 0.000 1.293 24 T CA -0.531 61.519 62.100 -0.083 0.000 1.108 24 T CB 1.239 70.080 68.868 -0.045 0.000 1.231 24 T HN 0.641 nan 8.240 nan 0.000 0.474 25 D N 2.538 122.910 120.400 -0.047 0.000 2.443 25 D HA 0.373 5.013 4.640 0.000 0.000 0.221 25 D C 0.320 176.782 176.300 0.270 0.000 1.097 25 D CA -0.192 53.840 54.000 0.053 0.000 0.865 25 D CB 1.222 41.981 40.800 -0.068 0.000 1.034 25 D HN 0.354 nan 8.370 nan 0.000 0.511 26 V N 2.347 122.349 119.914 0.148 0.000 2.583 26 V HA 0.405 4.525 4.120 0.000 0.000 0.287 26 V C -2.462 173.589 176.094 -0.073 0.000 1.051 26 V CA -1.921 60.416 62.300 0.063 0.000 1.010 26 V CB 1.127 32.914 31.823 -0.060 0.000 0.988 26 V HN 0.257 nan 8.190 nan 0.000 0.478 27 P HA 0.105 nan 4.420 nan 0.000 0.264 27 P C -0.381 176.692 177.300 -0.379 0.000 1.179 27 P CA 0.563 63.107 63.100 -0.926 0.000 0.763 27 P CB 0.238 31.512 31.700 -0.711 0.000 0.806 28 A N 2.825 125.480 122.820 -0.275 0.000 2.488 28 A HA 0.440 4.760 4.320 0.000 0.000 0.249 28 A C 0.398 177.920 177.584 -0.103 0.000 1.083 28 A CA 0.560 52.525 52.037 -0.120 0.000 0.768 28 A CB -0.300 18.676 19.000 -0.040 0.000 1.017 28 A HN 0.444 nan 8.150 nan 0.000 0.496 29 S N 1.283 116.935 115.700 -0.080 0.000 2.603 29 S HA 0.328 4.798 4.470 0.000 0.000 0.274 29 S C 0.759 175.355 174.600 -0.007 0.000 1.168 29 S CA -0.594 57.586 58.200 -0.033 0.000 0.963 29 S CB 1.048 64.235 63.200 -0.021 0.000 1.078 29 S HN 0.835 nan 8.310 nan 0.000 0.477 30 R N 2.335 122.856 120.500 0.035 0.000 2.185 30 R HA -0.139 4.201 4.340 0.000 0.000 0.247 30 R C 1.405 177.773 176.300 0.114 0.000 1.159 30 R CA 2.016 58.152 56.100 0.060 0.000 0.988 30 R CB -0.317 30.023 30.300 0.066 0.000 0.871 30 R HN 0.697 nan 8.270 nan 0.000 0.458 31 F N 0.999 120.922 119.950 -0.045 0.000 2.335 31 F HA 0.064 4.591 4.527 0.000 0.000 0.296 31 F C 1.541 177.299 175.800 -0.069 0.000 1.091 31 F CA 1.024 58.998 58.000 -0.044 0.000 1.399 31 F CB 0.043 39.021 39.000 -0.036 0.000 1.067 31 F HN -0.139 nan 8.300 nan 0.000 0.520 32 K N 0.264 120.536 120.400 -0.213 0.000 2.057 32 K HA -0.139 4.181 4.320 0.000 0.000 0.206 32 K C 1.951 178.346 176.600 -0.341 0.000 1.050 32 K CA 1.508 57.591 56.287 -0.340 0.000 0.935 32 K CB -0.226 32.136 32.500 -0.231 0.000 0.715 32 K HN 0.334 nan 8.250 nan 0.000 0.439 33 E N 0.992 121.036 120.200 -0.260 0.000 2.007 33 E HA -0.216 4.134 4.350 0.000 0.000 0.203 33 E C 1.975 178.437 176.600 -0.230 0.000 1.020 33 E CA 1.167 57.376 56.400 -0.319 0.000 0.845 33 E CB 0.004 29.638 29.700 -0.110 0.000 0.779 33 E HN 0.179 nan 8.360 nan 0.000 0.466 34 E N 0.553 120.702 120.200 -0.084 0.000 2.149 34 E HA -0.264 4.086 4.350 0.000 0.000 0.215 34 E C 2.153 178.692 176.600 -0.102 0.000 1.055 34 E CA 1.331 57.720 56.400 -0.018 0.000 0.870 34 E CB -0.598 29.169 29.700 0.110 0.000 0.764 34 E HN 0.358 nan 8.360 nan 0.000 0.463 35 I N 0.583 120.989 120.570 -0.274 0.000 2.076 35 I HA -0.315 3.855 4.170 0.000 0.000 0.237 35 I C 2.697 178.697 176.117 -0.194 0.000 1.059 35 I CA 1.061 62.185 61.300 -0.294 0.000 1.317 35 I CB -0.469 37.236 38.000 -0.493 0.000 1.037 35 I HN 0.068 nan 8.210 nan 0.000 0.398 36 L N 0.380 121.443 121.223 -0.266 0.000 2.064 36 L HA -0.264 4.076 4.340 0.000 0.000 0.216 36 L C 2.386 179.216 176.870 -0.067 0.000 1.077 36 L CA 1.310 56.005 54.840 -0.242 0.000 0.766 36 L CB -0.578 41.155 42.059 -0.544 0.000 0.890 36 L HN 0.267 nan 8.230 nan 0.000 0.435 37 R N 0.424 120.899 120.500 -0.041 0.000 2.845 37 R HA -0.043 4.297 4.340 0.000 0.000 0.220 37 R C 0.805 177.176 176.300 0.119 0.000 1.528 37 R CA 0.479 56.687 56.100 0.181 0.000 1.374 37 R CB -0.122 30.291 30.300 0.189 0.000 1.104 37 R HN 0.507 nan 8.270 nan 0.000 0.510 38 I N -1.849 118.777 120.570 0.093 0.000 5.010 38 I HA -0.111 4.059 4.170 0.000 0.000 0.329 38 I C 1.256 177.468 176.117 0.158 0.000 1.229 38 I CA -0.260 61.101 61.300 0.102 0.000 1.399 38 I CB 0.099 38.141 38.000 0.069 0.000 1.459 38 I HN 0.050 nan 8.210 nan 0.000 0.500 39 L N 1.452 122.769 121.223 0.157 0.000 2.046 39 L HA -0.130 4.210 4.340 0.000 0.000 0.208 39 L C 2.817 179.846 176.870 0.266 0.000 1.077 39 L CA 2.518 57.529 54.840 0.286 0.000 0.747 39 L CB -1.579 40.567 42.059 0.146 0.000 0.896 39 L HN 0.276 nan 8.230 nan 0.000 0.432 40 A N -0.137 122.798 122.820 0.191 0.000 1.840 40 A HA -0.208 4.112 4.320 0.000 0.000 0.214 40 A C 2.411 180.046 177.584 0.085 0.000 1.198 40 A CA 1.227 53.350 52.037 0.144 0.000 0.608 40 A CB -0.660 18.448 19.000 0.180 0.000 0.839 40 A HN 0.318 nan 8.150 nan 0.000 0.443 41 R N -0.456 120.101 120.500 0.096 0.000 2.388 41 R HA -0.150 4.190 4.340 0.000 0.000 0.233 41 R C 0.323 176.645 176.300 0.036 0.000 1.156 41 R CA 1.560 57.697 56.100 0.062 0.000 1.036 41 R CB 0.009 30.353 30.300 0.073 0.000 0.847 41 R HN 0.488 nan 8.270 nan 0.000 0.483 42 E N -1.478 118.739 120.200 0.029 0.000 2.641 42 E HA 0.119 4.469 4.350 0.000 0.000 0.224 42 E C 0.243 176.696 176.600 -0.245 0.000 0.951 42 E CA 0.607 56.977 56.400 -0.050 0.000 1.102 42 E CB 1.450 31.180 29.700 0.049 0.000 1.091 42 E HN 0.393 nan 8.360 nan 0.000 0.507 43 G N 1.729 110.427 108.800 -0.172 0.000 2.452 43 G HA2 -0.251 3.709 3.960 0.000 0.000 0.275 43 G HA3 -0.251 3.709 3.960 0.000 0.000 0.275 43 G C 0.072 174.750 174.900 -0.370 0.000 1.131 43 G CA -0.057 44.911 45.100 -0.219 0.000 1.031 43 G HN 0.189 nan 8.290 nan 0.000 0.511 44 F N -0.287 119.667 119.950 0.007 0.000 2.682 44 F HA 0.428 4.955 4.527 0.000 0.000 0.308 44 F C 1.442 177.203 175.800 -0.065 0.000 1.093 44 F CA 0.231 58.215 58.000 -0.028 0.000 1.244 44 F CB 0.424 39.406 39.000 -0.030 0.000 1.052 44 F HN 0.472 nan 8.300 nan 0.000 0.573 45 I N -4.009 116.628 120.570 0.112 0.000 3.006 45 I HA 0.367 4.537 4.170 0.000 0.000 0.306 45 I C 0.458 176.619 176.117 0.074 0.000 1.250 45 I CA -1.047 60.300 61.300 0.078 0.000 0.996 45 I CB 2.131 40.207 38.000 0.126 0.000 1.261 45 I HN -0.313 nan 8.210 nan 0.000 0.442 46 K N 1.757 122.211 120.400 0.090 0.000 2.442 46 K HA 0.279 4.599 4.320 0.000 0.000 0.198 46 K C 0.799 177.454 176.600 0.092 0.000 1.042 46 K CA 0.951 57.282 56.287 0.073 0.000 0.958 46 K CB -0.059 32.483 32.500 0.070 0.000 0.766 46 K HN 0.984 nan 8.250 nan 0.000 0.474 47 G N 0.335 109.244 108.800 0.180 0.000 2.301 47 G HA2 -0.111 3.849 3.960 0.000 0.000 0.194 47 G HA3 -0.111 3.849 3.960 0.000 0.000 0.194 47 G C -1.724 173.411 174.900 0.393 0.000 1.266 47 G CA -0.434 44.789 45.100 0.205 0.000 1.210 47 G HN 0.230 nan 8.290 nan 0.000 0.524 48 Y N -0.722 119.717 120.300 0.232 0.000 2.573 48 Y HA 0.731 5.281 4.550 0.000 0.000 0.328 48 Y C -0.739 175.293 175.900 0.221 0.000 1.170 48 Y CA -0.389 57.844 58.100 0.223 0.000 1.078 48 Y CB 0.647 39.150 38.460 0.072 0.000 1.341 48 Y HN 1.160 nan 8.280 nan 0.000 0.459 49 E N 2.212 122.612 120.200 0.333 0.000 2.404 49 E HA 0.717 5.067 4.350 0.000 0.000 0.264 49 E C -1.179 175.572 176.600 0.250 0.000 0.946 49 E CA -1.586 54.934 56.400 0.200 0.000 0.806 49 E CB 2.032 31.834 29.700 0.171 0.000 1.334 49 E HN 0.730 nan 8.360 nan 0.000 0.429 50 R N -0.129 120.479 120.500 0.180 0.000 2.560 50 R HA 0.490 4.830 4.340 0.000 0.000 0.270 50 R C 0.191 176.566 176.300 0.125 0.000 1.074 50 R CA -0.233 55.959 56.100 0.152 0.000 1.140 50 R CB 1.208 31.580 30.300 0.120 0.000 1.073 50 R HN 0.533 nan 8.270 nan 0.000 0.527 51 V N -3.019 116.965 119.914 0.117 0.000 5.335 51 V HA 0.603 4.723 4.120 0.000 0.000 0.307 51 V C -0.886 175.265 176.094 0.095 0.000 1.594 51 V CA -0.701 61.655 62.300 0.094 0.000 0.784 51 V CB 1.589 33.455 31.823 0.072 0.000 1.311 51 V HN 0.727 nan 8.190 nan 0.000 0.439 52 D N -1.363 119.086 120.400 0.083 0.000 2.855 52 D HA 0.250 4.889 4.640 0.000 0.000 0.247 52 D C -1.962 174.355 176.300 0.028 0.000 1.066 52 D CA -0.125 53.928 54.000 0.088 0.000 0.758 52 D CB 2.121 42.961 40.800 0.066 0.000 2.338 52 D HN 0.499 nan 8.370 nan 0.000 0.460 53 V N 3.281 123.212 119.914 0.029 0.000 2.361 53 V HA 0.302 4.422 4.120 0.000 0.000 0.252 53 V C -0.305 175.794 176.094 0.009 0.000 0.986 53 V CA -0.461 61.819 62.300 -0.033 0.000 1.033 53 V CB 0.487 32.218 31.823 -0.153 0.000 1.282 53 V HN 0.656 nan 8.190 nan 0.000 0.514 54 D N 2.895 123.305 120.400 0.017 0.000 3.335 54 D HA -0.134 4.506 4.640 0.000 0.000 0.254 54 D C 1.194 177.516 176.300 0.035 0.000 1.055 54 D CA 0.959 54.972 54.000 0.022 0.000 0.971 54 D CB -0.810 39.998 40.800 0.013 0.000 0.990 54 D HN 1.059 nan 8.370 nan 0.000 0.423 55 G N 1.306 110.129 108.800 0.038 0.000 2.175 55 G HA2 -0.364 3.596 3.960 0.000 0.000 0.265 55 G HA3 -0.364 3.596 3.960 0.000 0.000 0.265 55 G C 0.197 175.129 174.900 0.054 0.000 0.979 55 G CA 1.077 46.200 45.100 0.040 0.000 0.663 55 G HN 0.488 nan 8.290 nan 0.000 0.533 56 K N 1.603 122.052 120.400 0.082 0.000 2.464 56 K HA 0.403 4.723 4.320 0.000 0.000 0.252 56 K C -2.512 174.204 176.600 0.194 0.000 1.000 56 K CA -1.976 54.384 56.287 0.122 0.000 0.951 56 K CB 2.546 35.138 32.500 0.154 0.000 1.183 56 K HN 0.097 nan 8.250 nan 0.000 0.445 57 P HA 0.016 nan 4.420 nan 0.000 0.268 57 P C -0.989 176.399 177.300 0.147 0.000 1.208 57 P CA 0.183 63.353 63.100 0.117 0.000 0.777 57 P CB 0.564 32.286 31.700 0.038 0.000 0.875 58 Y N -0.605 119.695 120.300 0.000 0.000 2.905 58 Y HA 0.477 5.027 4.550 0.000 0.000 0.322 58 Y C -0.619 175.275 175.900 -0.010 0.000 1.455 58 Y CA -0.731 57.360 58.100 -0.014 0.000 1.083 58 Y CB 1.194 39.642 38.460 -0.020 0.000 1.473 58 Y HN 0.040 nan 8.280 nan 0.000 0.449 59 L N 2.755 124.094 121.223 0.193 0.000 2.485 59 L HA 0.448 4.788 4.340 0.000 0.000 0.260 59 L C -0.770 176.131 176.870 0.052 0.000 0.998 59 L CA -0.726 54.173 54.840 0.098 0.000 0.883 59 L CB 1.333 43.385 42.059 -0.011 0.000 1.196 59 L HN 0.418 nan 8.230 nan 0.000 0.443 60 R N 2.051 122.555 120.500 0.006 0.000 2.480 60 R HA 0.189 4.529 4.340 0.000 0.000 0.303 60 R C -0.650 175.443 176.300 -0.345 0.000 0.985 60 R CA 0.011 55.972 56.100 -0.233 0.000 1.051 60 R CB 1.014 31.146 30.300 -0.280 0.000 0.935 60 R HN 0.258 nan 8.270 nan 0.000 0.410 61 V N 6.666 126.346 119.914 -0.390 0.000 2.340 61 V HA 0.170 4.290 4.120 0.000 0.000 0.277 61 V C -0.825 175.132 176.094 -0.227 0.000 1.017 61 V CA -0.819 61.358 62.300 -0.204 0.000 0.820 61 V CB 0.624 32.405 31.823 -0.070 0.000 1.028 61 V HN 0.549 nan 8.190 nan 0.000 0.436 62 Y N 4.702 125.048 120.300 0.077 0.000 2.480 62 Y HA 0.333 4.883 4.550 0.000 0.000 0.341 62 Y C 0.649 176.566 175.900 0.028 0.000 1.031 62 Y CA -0.698 57.438 58.100 0.059 0.000 1.295 62 Y CB 0.224 38.715 38.460 0.052 0.000 1.162 62 Y HN 0.315 nan 8.280 nan 0.000 0.523 63 L N 3.398 124.688 121.223 0.113 0.000 2.470 63 L HA 0.356 4.696 4.340 0.000 0.000 0.243 63 L C 0.153 176.910 176.870 -0.190 0.000 1.227 63 L CA -0.431 54.348 54.840 -0.103 0.000 0.824 63 L CB 0.552 42.477 42.059 -0.225 0.000 1.175 63 L HN 0.655 nan 8.230 nan 0.000 0.503 64 K N -0.522 119.566 120.400 -0.520 0.000 2.502 64 K HA 0.554 4.874 4.320 0.000 0.000 0.257 64 K C -1.911 174.300 176.600 -0.649 0.000 0.938 64 K CA -0.498 55.575 56.287 -0.356 0.000 0.819 64 K CB 2.067 34.502 32.500 -0.109 0.000 1.333 64 K HN 0.346 nan 8.250 nan 0.000 0.434 65 Y N -0.524 119.836 120.300 0.100 0.000 2.689 65 Y HA 0.452 5.002 4.550 0.000 0.000 0.333 65 Y C 0.709 176.653 175.900 0.075 0.000 1.190 65 Y CA -0.900 57.267 58.100 0.112 0.000 1.063 65 Y CB 1.141 39.726 38.460 0.208 0.000 1.294 65 Y HN 0.714 nan 8.280 nan 0.000 0.466 66 G N 0.604 109.549 108.800 0.242 0.000 2.631 66 G HA2 0.471 4.431 3.960 0.000 0.000 0.271 66 G HA3 0.471 4.431 3.960 0.000 0.000 0.271 66 G C -2.684 172.279 174.900 0.105 0.000 1.302 66 G CA -1.027 44.157 45.100 0.141 0.000 1.002 66 G HN 0.373 nan 8.290 nan 0.000 0.519 67 P HA 0.345 nan 4.420 nan 0.000 0.285 67 P C -0.051 177.248 177.300 -0.001 0.000 1.269 67 P CA -0.945 62.173 63.100 0.030 0.000 0.844 67 P CB 1.284 33.002 31.700 0.031 0.000 1.094 68 R N 0.989 121.472 120.500 -0.027 0.000 2.924 68 R HA 0.097 4.437 4.340 0.000 0.000 0.272 68 R C 0.037 176.320 176.300 -0.027 0.000 1.012 68 R CA 0.443 56.512 56.100 -0.052 0.000 1.171 68 R CB 0.260 30.528 30.300 -0.053 0.000 1.086 68 R HN 0.495 nan 8.270 nan 0.000 0.489 69 R N 1.227 121.707 120.500 -0.033 0.000 2.564 69 R HA 0.181 4.521 4.340 0.000 0.000 0.284 69 R C -0.940 175.351 176.300 -0.014 0.000 1.031 69 R CA -0.949 55.144 56.100 -0.013 0.000 0.904 69 R CB 1.977 32.275 30.300 -0.003 0.000 1.199 69 R HN 0.515 nan 8.270 nan 0.000 0.443 70 Q N 1.057 120.854 119.800 -0.006 0.000 2.394 70 Q HA 0.437 4.777 4.340 0.000 0.000 0.248 70 Q C 0.843 176.841 176.000 -0.003 0.000 0.992 70 Q CA 0.632 56.431 55.803 -0.006 0.000 0.888 70 Q CB 1.426 30.163 28.738 -0.002 0.000 1.257 70 Q HN 0.896 nan 8.270 nan 0.000 0.462 71 G N 1.694 110.491 108.800 -0.005 0.000 2.526 71 G HA2 -0.124 3.836 3.960 0.000 0.000 0.250 71 G HA3 -0.124 3.836 3.960 0.000 0.000 0.250 71 G C -2.765 172.133 174.900 -0.004 0.000 1.289 71 G CA -0.914 44.185 45.100 -0.002 0.000 0.947 71 G HN 0.525 nan 8.290 nan 0.000 0.517 72 P HA 0.483 nan 4.420 nan 0.000 0.276 72 P C -0.183 177.117 177.300 0.000 0.000 1.244 72 P CA 0.684 63.784 63.100 -0.000 0.000 0.801 72 P CB 0.758 32.460 31.700 0.004 0.000 1.006 73 D N 1.043 121.442 120.400 -0.002 0.000 2.904 73 D HA -0.115 4.525 4.640 0.000 0.000 0.231 73 D C -1.383 174.906 176.300 -0.018 0.000 1.185 73 D CA 0.112 54.110 54.000 -0.003 0.000 0.783 73 D CB -0.681 40.128 40.800 0.015 0.000 0.961 73 D HN 0.263 nan 8.370 nan 0.000 0.409 74 P HA -0.085 nan 4.420 nan 0.000 0.252 74 P C 0.121 177.362 177.300 -0.099 0.000 1.265 74 P CA 0.246 63.314 63.100 -0.053 0.000 0.775 74 P CB 0.020 31.689 31.700 -0.051 0.000 1.128 75 R N 1.692 122.123 120.500 -0.116 0.000 2.643 75 R HA 0.183 4.523 4.340 0.000 0.000 0.270 75 R C -1.895 174.281 176.300 -0.207 0.000 1.061 75 R CA -1.491 54.463 56.100 -0.243 0.000 1.107 75 R CB -0.625 29.564 30.300 -0.186 0.000 0.999 75 R HN 0.189 nan 8.270 nan 0.000 0.460 76 P HA -0.024 nan 4.420 nan 0.000 0.273 76 P C -0.373 176.951 177.300 0.040 0.000 1.250 76 P CA -0.170 62.849 63.100 -0.134 0.000 0.793 76 P CB 0.541 32.144 31.700 -0.162 0.000 1.011 77 E N 0.016 120.271 120.200 0.090 0.000 2.397 77 E HA 0.030 4.380 4.350 0.000 0.000 0.254 77 E C -0.228 176.457 176.600 0.142 0.000 1.231 77 E CA -0.129 56.344 56.400 0.121 0.000 0.954 77 E CB 0.349 30.129 29.700 0.133 0.000 1.024 77 E HN 0.254 nan 8.360 nan 0.000 0.481 78 Q N 0.976 120.735 119.800 -0.069 0.000 2.337 78 Q HA 0.199 4.539 4.340 0.000 0.000 0.266 78 Q C 0.589 176.418 176.000 -0.285 0.000 1.023 78 Q CA -0.507 55.246 55.803 -0.083 0.000 0.829 78 Q CB 2.094 30.747 28.738 -0.141 0.000 1.306 78 Q HN 0.510 nan 8.270 nan 0.000 0.449 79 V N 2.032 121.924 119.914 -0.036 0.000 2.237 79 V HA -0.160 3.960 4.120 0.000 0.000 0.245 79 V C 1.195 177.428 176.094 0.232 0.000 1.046 79 V CA 1.483 63.833 62.300 0.084 0.000 1.007 79 V CB -0.026 31.840 31.823 0.072 0.000 0.638 79 V HN 0.659 nan 8.190 nan 0.000 0.445 80 I N 0.451 121.086 120.570 0.108 0.000 2.243 80 I HA 0.090 4.260 4.170 0.000 0.000 0.297 80 I C 1.254 177.294 176.117 -0.129 0.000 1.161 80 I CA 0.009 61.303 61.300 -0.011 0.000 1.298 80 I CB 0.090 37.972 38.000 -0.196 0.000 1.475 80 I HN 0.358 nan 8.210 nan 0.000 0.561 81 H N 2.446 121.477 119.070 -0.065 0.000 2.456 81 H HA -0.063 4.493 4.556 0.000 0.000 0.296 81 H C 0.280 175.359 175.328 -0.415 0.000 1.079 81 H CA 1.224 57.190 56.048 -0.137 0.000 1.322 81 H CB -0.032 29.755 29.762 0.043 0.000 1.388 81 H HN 0.603 nan 8.280 nan 0.000 0.538 82 H N -1.694 116.933 119.070 -0.738 0.000 3.068 82 H HA 0.376 4.932 4.556 0.000 0.000 0.342 82 H C -1.668 173.182 175.328 -0.796 0.000 1.284 82 H CA -0.889 54.588 56.048 -0.950 0.000 1.181 82 H CB 1.236 29.915 29.762 -1.805 0.000 1.898 82 H HN 0.073 nan 8.280 nan 0.000 0.540 83 I N 3.910 123.809 120.570 -1.117 0.000 2.605 83 I HA 0.205 4.375 4.170 0.000 0.000 0.252 83 I C -1.787 173.973 176.117 -0.596 0.000 1.500 83 I CA -0.107 60.780 61.300 -0.689 0.000 0.967 83 I CB -0.096 37.595 38.000 -0.514 0.000 1.465 83 I HN 0.572 nan 8.210 nan 0.000 0.495 84 R N 4.960 125.134 120.500 -0.544 0.000 2.393 84 R HA 0.493 4.833 4.340 0.000 0.000 0.310 84 R C -0.117 176.103 176.300 -0.134 0.000 0.968 84 R CA -0.721 55.201 56.100 -0.297 0.000 0.867 84 R CB 1.571 31.771 30.300 -0.167 0.000 1.124 84 R HN 0.579 nan 8.270 nan 0.000 0.450 85 R N 4.845 125.275 120.500 -0.116 0.000 2.489 85 R HA 0.018 4.358 4.340 0.000 0.000 0.287 85 R C 0.525 176.802 176.300 -0.039 0.000 1.053 85 R CA -0.172 55.883 56.100 -0.076 0.000 1.036 85 R CB 0.476 30.732 30.300 -0.074 0.000 0.966 85 R HN 0.560 nan 8.270 nan 0.000 0.432 86 I N 1.682 122.236 120.570 -0.026 0.000 4.785 86 I HA -0.039 4.131 4.170 0.000 0.000 0.227 86 I C 0.896 176.990 176.117 -0.039 0.000 0.968 86 I CA 0.436 61.726 61.300 -0.017 0.000 1.561 86 I CB -1.450 36.550 38.000 -0.001 0.000 1.418 86 I HN 0.612 nan 8.210 nan 0.000 0.449 87 S N 2.915 118.583 115.700 -0.054 0.000 2.810 87 S HA -0.086 4.384 4.470 0.000 0.000 0.329 87 S C 0.086 174.643 174.600 -0.073 0.000 1.231 87 S CA 0.321 58.461 58.200 -0.100 0.000 1.042 87 S CB -0.287 62.840 63.200 -0.121 0.000 0.756 87 S HN 0.183 nan 8.310 nan 0.000 0.504 88 K N 5.125 125.475 120.400 -0.083 0.000 2.238 88 K HA 0.411 4.731 4.320 0.000 0.000 0.239 88 K C -1.797 174.773 176.600 -0.050 0.000 0.987 88 K CA -2.319 53.935 56.287 -0.054 0.000 0.857 88 K CB 1.253 33.725 32.500 -0.046 0.000 1.154 88 K HN 0.336 nan 8.250 nan 0.000 0.439 89 P HA -0.033 nan 4.420 nan 0.000 0.227 89 P C 0.867 178.156 177.300 -0.019 0.000 1.161 89 P CA 0.871 63.961 63.100 -0.017 0.000 0.788 89 P CB 0.355 32.049 31.700 -0.010 0.000 0.822 90 G N -0.898 107.888 108.800 -0.024 0.000 2.796 90 G HA2 -0.012 3.948 3.960 0.000 0.000 0.210 90 G HA3 -0.012 3.948 3.960 0.000 0.000 0.210 90 G C 0.926 175.809 174.900 -0.027 0.000 1.146 90 G CA -0.094 44.994 45.100 -0.021 0.000 0.779 90 G HN 0.156 nan 8.290 nan 0.000 0.535 91 R N 1.012 121.486 120.500 -0.044 0.000 2.721 91 R HA 0.182 4.522 4.340 0.000 0.000 0.272 91 R C -0.472 175.761 176.300 -0.112 0.000 1.721 91 R CA -0.642 55.422 56.100 -0.060 0.000 1.325 91 R CB 0.372 30.643 30.300 -0.049 0.000 1.271 91 R HN 0.027 nan 8.270 nan 0.000 0.556 92 R N 1.317 121.729 120.500 -0.146 0.000 2.698 92 R HA 0.117 4.457 4.340 0.000 0.000 0.266 92 R C -0.152 175.865 176.300 -0.472 0.000 1.026 92 R CA -0.098 55.809 56.100 -0.320 0.000 1.102 92 R CB 0.377 30.468 30.300 -0.348 0.000 0.978 92 R HN 0.169 nan 8.270 nan 0.000 0.436 93 V N 3.988 123.541 119.914 -0.601 0.000 2.443 93 V HA 0.325 4.445 4.120 0.000 0.000 0.293 93 V C -0.952 174.815 176.094 -0.545 0.000 1.021 93 V CA -0.746 61.288 62.300 -0.442 0.000 0.848 93 V CB 0.841 32.549 31.823 -0.192 0.000 0.998 93 V HN 0.545 nan 8.190 nan 0.000 0.424 94 Y N 3.446 123.754 120.300 0.013 0.000 2.621 94 Y HA 0.884 5.434 4.550 0.000 0.000 0.334 94 Y C 0.106 176.014 175.900 0.014 0.000 1.074 94 Y CA -1.331 56.777 58.100 0.013 0.000 1.149 94 Y CB 2.170 40.634 38.460 0.007 0.000 1.302 94 Y HN 0.462 nan 8.280 nan 0.000 0.501 95 V N -1.410 118.618 119.914 0.190 0.000 2.950 95 V HA 0.777 4.897 4.120 0.000 0.000 0.295 95 V C -0.123 176.020 176.094 0.082 0.000 1.297 95 V CA -1.221 61.142 62.300 0.105 0.000 0.962 95 V CB 1.068 32.934 31.823 0.073 0.000 1.081 95 V HN 1.021 nan 8.190 nan 0.000 0.432 96 G N 0.632 109.467 108.800 0.058 0.000 2.594 96 G HA2 0.392 4.352 3.960 0.000 0.000 0.243 96 G HA3 0.392 4.352 3.960 0.000 0.000 0.243 96 G C 0.976 175.898 174.900 0.037 0.000 1.229 96 G CA 0.225 45.350 45.100 0.040 0.000 0.843 96 G HN 1.554 nan 8.290 nan 0.000 0.578 97 V N 0.596 120.528 119.914 0.030 0.000 2.527 97 V HA -0.207 3.913 4.120 0.000 0.000 0.255 97 V C 2.485 178.595 176.094 0.026 0.000 1.081 97 V CA 2.766 65.083 62.300 0.028 0.000 1.092 97 V CB -0.465 31.371 31.823 0.022 0.000 0.673 97 V HN 0.819 nan 8.190 nan 0.000 0.470 98 K N -0.025 120.389 120.400 0.023 0.000 2.186 98 K HA 0.012 4.332 4.320 0.000 0.000 0.202 98 K C 1.436 178.049 176.600 0.022 0.000 1.052 98 K CA 1.234 57.533 56.287 0.020 0.000 0.965 98 K CB -0.093 32.417 32.500 0.016 0.000 0.746 98 K HN 0.627 nan 8.250 nan 0.000 0.457 99 E N 1.687 121.903 120.200 0.027 0.000 2.320 99 E HA 0.108 4.458 4.350 0.000 0.000 0.189 99 E C -0.251 176.369 176.600 0.032 0.000 1.100 99 E CA -0.020 56.397 56.400 0.029 0.000 1.009 99 E CB -0.201 29.520 29.700 0.033 0.000 1.145 99 E HN 0.295 nan 8.360 nan 0.000 0.454 100 I N 1.937 122.526 120.570 0.032 0.000 2.365 100 I HA 0.247 4.417 4.170 0.000 0.000 0.291 100 I C -2.034 174.101 176.117 0.031 0.000 1.004 100 I CA -2.549 58.773 61.300 0.036 0.000 1.311 100 I CB 0.399 38.422 38.000 0.039 0.000 1.401 100 I HN -0.192 nan 8.210 nan 0.000 0.491 101 P HA 0.202 nan 4.420 nan 0.000 0.271 101 P C -0.972 176.345 177.300 0.029 0.000 1.233 101 P CA -0.423 62.695 63.100 0.031 0.000 0.789 101 P CB 0.458 32.183 31.700 0.041 0.000 0.951 102 R N 0.411 120.922 120.500 0.017 0.000 2.651 102 R HA 0.306 4.646 4.340 0.000 0.000 0.282 102 R C -0.976 175.322 176.300 -0.004 0.000 1.565 102 R CA -0.517 55.588 56.100 0.009 0.000 1.661 102 R CB -0.212 30.086 30.300 -0.003 0.000 1.189 102 R HN 0.110 nan 8.270 nan 0.000 0.621 103 V N 2.182 122.109 119.914 0.021 0.000 2.584 103 V HA -0.109 4.011 4.120 0.000 0.000 0.303 103 V C 1.336 177.379 176.094 -0.084 0.000 1.035 103 V CA 0.115 62.423 62.300 0.012 0.000 1.172 103 V CB 0.094 31.983 31.823 0.110 0.000 0.896 103 V HN 0.774 nan 8.190 nan 0.000 0.486 104 R N 3.009 123.377 120.500 -0.221 0.000 3.722 104 R HA -0.217 4.123 4.340 0.000 0.000 0.284 104 R C 0.617 176.783 176.300 -0.223 0.000 1.165 104 R CA 1.022 56.891 56.100 -0.385 0.000 0.779 104 R CB -1.328 28.586 30.300 -0.643 0.000 1.179 104 R HN 0.836 nan 8.270 nan 0.000 0.491 105 R N -2.534 117.886 120.500 -0.133 0.000 3.184 105 R HA -0.172 4.168 4.340 0.000 0.000 0.257 105 R C 1.132 177.398 176.300 -0.055 0.000 0.999 105 R CA 1.587 57.636 56.100 -0.085 0.000 0.670 105 R CB -2.204 28.040 30.300 -0.094 0.000 1.197 105 R HN 1.071 nan 8.270 nan 0.000 0.419 106 G N -0.395 108.389 108.800 -0.028 0.000 2.480 106 G HA2 -0.449 3.511 3.960 0.000 0.000 0.246 106 G HA3 -0.449 3.511 3.960 0.000 0.000 0.246 106 G C 1.210 176.123 174.900 0.022 0.000 1.073 106 G CA 0.539 45.640 45.100 0.003 0.000 0.643 106 G HN 0.352 nan 8.290 nan 0.000 0.525 107 L N 0.921 122.140 121.223 -0.007 0.000 2.043 107 L HA 0.068 4.408 4.340 0.000 0.000 0.212 107 L C 2.363 179.309 176.870 0.128 0.000 1.075 107 L CA 1.648 56.503 54.840 0.024 0.000 0.752 107 L CB -1.467 40.566 42.059 -0.042 0.000 0.891 107 L HN 0.528 nan 8.230 nan 0.000 0.432 108 G N -0.376 108.496 108.800 0.120 0.000 2.510 108 G HA2 0.500 4.460 3.960 0.000 0.000 0.280 108 G HA3 0.500 4.460 3.960 0.000 0.000 0.280 108 G C -0.746 174.311 174.900 0.262 0.000 1.386 108 G CA -0.374 44.906 45.100 0.299 0.000 1.047 108 G HN 0.150 nan 8.290 nan 0.000 0.527 109 I N -1.819 118.926 120.570 0.292 0.000 2.644 109 I HA 0.612 4.782 4.170 0.000 0.000 0.291 109 I C -0.674 175.538 176.117 0.159 0.000 1.180 109 I CA -1.218 60.213 61.300 0.219 0.000 1.040 109 I CB 2.040 40.216 38.000 0.293 0.000 1.255 109 I HN 0.593 nan 8.210 nan 0.000 0.422 110 A N 8.871 131.761 122.820 0.117 0.000 2.969 110 A HA 0.520 4.840 4.320 0.000 0.000 0.328 110 A C 0.055 177.682 177.584 0.071 0.000 1.355 110 A CA -0.599 51.491 52.037 0.088 0.000 1.018 110 A CB -0.524 18.524 19.000 0.080 0.000 1.159 110 A HN 0.669 nan 8.150 nan 0.000 0.505 111 I N 2.054 122.658 120.570 0.057 0.000 2.821 111 I HA 0.121 4.291 4.170 0.000 0.000 0.294 111 I C -0.206 175.943 176.117 0.053 0.000 1.210 111 I CA 0.557 61.885 61.300 0.046 0.000 1.430 111 I CB -0.086 37.916 38.000 0.004 0.000 1.356 111 I HN 0.576 nan 8.210 nan 0.000 0.563 112 L N 3.459 124.728 121.223 0.075 0.000 2.526 112 L HA 0.541 4.881 4.340 0.000 0.000 0.263 112 L C -0.466 176.480 176.870 0.127 0.000 0.943 112 L CA -0.445 54.454 54.840 0.098 0.000 0.859 112 L CB 1.699 43.809 42.059 0.086 0.000 1.313 112 L HN 0.362 nan 8.230 nan 0.000 0.406 113 S N 1.161 116.965 115.700 0.173 0.000 2.576 113 S HA 0.735 5.205 4.470 0.000 0.000 0.276 113 S C 0.078 174.743 174.600 0.108 0.000 1.339 113 S CA 0.608 58.913 58.200 0.175 0.000 1.039 113 S CB 0.375 63.697 63.200 0.202 0.000 0.902 113 S HN 1.209 nan 8.310 nan 0.000 0.516 114 T N 0.124 114.722 114.554 0.072 0.000 2.816 114 T HA 0.381 4.731 4.350 0.000 0.000 0.299 114 T C 1.213 175.920 174.700 0.012 0.000 1.230 114 T CA -0.018 62.106 62.100 0.041 0.000 1.007 114 T CB 0.733 69.629 68.868 0.046 0.000 1.289 114 T HN 0.586 nan 8.240 nan 0.000 0.508 115 S N 0.623 116.320 115.700 -0.004 0.000 2.420 115 S HA -0.040 4.430 4.470 0.000 0.000 0.237 115 S C 0.723 175.320 174.600 -0.005 0.000 1.023 115 S CA 0.863 59.053 58.200 -0.016 0.000 0.991 115 S CB -0.625 62.562 63.200 -0.021 0.000 0.792 115 S HN 0.730 nan 8.310 nan 0.000 0.488 116 K N 1.729 122.134 120.400 0.009 0.000 2.624 116 K HA 0.514 4.834 4.320 0.000 0.000 0.200 116 K C 0.206 176.824 176.600 0.030 0.000 1.036 116 K CA 0.050 56.346 56.287 0.015 0.000 1.029 116 K CB 0.931 33.439 32.500 0.014 0.000 1.317 116 K HN 0.413 nan 8.250 nan 0.000 0.555 117 G N 0.160 108.982 108.800 0.036 0.000 2.860 117 G HA2 -0.240 3.720 3.960 0.000 0.000 0.553 117 G HA3 -0.240 3.720 3.960 0.000 0.000 0.553 117 G C -0.443 174.505 174.900 0.080 0.000 1.439 117 G CA -0.997 44.138 45.100 0.058 0.000 0.879 117 G HN 0.231 nan 8.290 nan 0.000 0.545 118 V N 2.450 122.428 119.914 0.106 0.000 2.267 118 V HA 0.373 4.493 4.120 0.000 0.000 0.254 118 V C 1.318 177.467 176.094 0.092 0.000 1.144 118 V CA -0.129 62.248 62.300 0.129 0.000 0.992 118 V CB -0.405 31.518 31.823 0.167 0.000 1.199 118 V HN 0.600 nan 8.190 nan 0.000 0.493 119 L N 3.129 124.401 121.223 0.081 0.000 2.770 119 L HA 0.705 5.045 4.340 0.000 0.000 0.229 119 L C 0.881 177.793 176.870 0.071 0.000 1.173 119 L CA -0.476 54.405 54.840 0.069 0.000 0.871 119 L CB 0.982 43.076 42.059 0.059 0.000 1.682 119 L HN 0.596 nan 8.230 nan 0.000 0.523 120 T N -4.509 110.086 114.554 0.067 0.000 2.907 120 T HA 0.196 4.546 4.350 0.000 0.000 0.290 120 T C 0.419 175.158 174.700 0.066 0.000 1.066 120 T CA -0.407 61.737 62.100 0.073 0.000 1.012 120 T CB 1.597 70.515 68.868 0.084 0.000 1.184 120 T HN 0.663 nan 8.240 nan 0.000 0.522 121 D N 0.958 121.400 120.400 0.070 0.000 2.170 121 D HA -0.250 4.390 4.640 0.000 0.000 0.193 121 D C 1.701 178.031 176.300 0.050 0.000 1.004 121 D CA 1.520 55.556 54.000 0.060 0.000 0.860 121 D CB -0.226 40.612 40.800 0.064 0.000 0.931 121 D HN 0.617 nan 8.370 nan 0.000 0.448 122 R N 0.310 120.840 120.500 0.051 0.000 2.046 122 R HA 0.051 4.391 4.340 0.000 0.000 0.223 122 R C 2.637 178.961 176.300 0.040 0.000 1.179 122 R CA 1.009 57.134 56.100 0.041 0.000 0.952 122 R CB -0.172 30.152 30.300 0.041 0.000 0.843 122 R HN 0.235 nan 8.270 nan 0.000 0.439 123 E N 0.712 120.938 120.200 0.045 0.000 2.108 123 E HA -0.294 4.056 4.350 0.000 0.000 0.203 123 E C 1.992 178.616 176.600 0.039 0.000 1.022 123 E CA 1.634 58.059 56.400 0.042 0.000 0.823 123 E CB -0.236 29.493 29.700 0.048 0.000 0.744 123 E HN 0.381 nan 8.360 nan 0.000 0.456 124 A N 1.421 124.267 122.820 0.044 0.000 1.877 124 A HA -0.204 4.116 4.320 0.000 0.000 0.216 124 A C 2.142 179.747 177.584 0.035 0.000 1.186 124 A CA 1.596 53.658 52.037 0.042 0.000 0.620 124 A CB -0.539 18.490 19.000 0.049 0.000 0.822 124 A HN 0.103 nan 8.150 nan 0.000 0.443 125 R N -0.208 120.313 120.500 0.034 0.000 2.117 125 R HA -0.202 4.138 4.340 0.000 0.000 0.243 125 R C 2.279 178.594 176.300 0.024 0.000 1.143 125 R CA 2.079 58.196 56.100 0.028 0.000 0.968 125 R CB -0.231 30.085 30.300 0.027 0.000 0.863 125 R HN 0.601 nan 8.270 nan 0.000 0.444 126 K N 0.082 120.497 120.400 0.025 0.000 1.973 126 K HA -0.103 4.217 4.320 0.000 0.000 0.210 126 K C 1.891 178.503 176.600 0.020 0.000 1.045 126 K CA 1.104 57.404 56.287 0.021 0.000 0.937 126 K CB -0.093 32.420 32.500 0.023 0.000 0.721 126 K HN 0.122 nan 8.250 nan 0.000 0.438 127 L N 0.853 122.090 121.223 0.023 0.000 2.450 127 L HA -0.092 4.248 4.340 0.000 0.000 0.225 127 L C 0.932 177.813 176.870 0.019 0.000 1.145 127 L CA 1.948 56.801 54.840 0.021 0.000 0.801 127 L CB -1.601 40.473 42.059 0.024 0.000 0.924 127 L HN 0.751 nan 8.230 nan 0.000 0.447 128 G N 0.455 109.267 108.800 0.020 0.000 2.326 128 G HA2 -0.161 3.799 3.960 0.000 0.000 0.286 128 G HA3 -0.161 3.799 3.960 0.000 0.000 0.286 128 G C 0.065 174.975 174.900 0.018 0.000 1.096 128 G CA 0.438 45.549 45.100 0.018 0.000 1.003 128 G HN 0.465 nan 8.290 nan 0.000 0.503 129 V N -2.749 117.178 119.914 0.022 0.000 3.182 129 V HA 1.090 5.210 4.120 0.000 0.000 0.308 129 V C 0.601 176.713 176.094 0.031 0.000 1.240 129 V CA -0.007 62.307 62.300 0.022 0.000 1.063 129 V CB 1.705 33.540 31.823 0.021 0.000 1.076 129 V HN 1.560 nan 8.190 nan 0.000 0.446 130 G N -1.687 107.132 108.800 0.032 0.000 3.211 130 G HA2 1.005 4.965 3.960 0.000 0.000 0.262 130 G HA3 1.005 4.965 3.960 0.000 0.000 0.262 130 G C -0.092 174.841 174.900 0.056 0.000 1.352 130 G CA -0.370 44.758 45.100 0.047 0.000 1.004 130 G HN 2.221 nan 8.290 nan 0.000 0.559 131 G N -1.544 107.311 108.800 0.091 0.000 2.369 131 G HA2 0.283 4.243 3.960 0.000 0.000 0.293 131 G HA3 0.283 4.243 3.960 0.000 0.000 0.293 131 G C -1.056 173.984 174.900 0.233 0.000 1.301 131 G CA -0.418 44.757 45.100 0.126 0.000 0.913 131 G HN 0.679 nan 8.290 nan 0.000 0.540 132 E N 0.597 120.988 120.200 0.320 0.000 2.341 132 E HA 0.086 4.436 4.350 0.000 0.000 0.256 132 E C 0.636 177.316 176.600 0.133 0.000 1.125 132 E CA -0.387 56.193 56.400 0.300 0.000 0.939 132 E CB 0.183 30.071 29.700 0.312 0.000 0.991 132 E HN 0.420 nan 8.360 nan 0.000 0.458 133 L N 7.946 129.211 121.223 0.071 0.000 2.583 133 L HA -0.082 4.258 4.340 0.000 0.000 0.280 133 L C 0.907 177.796 176.870 0.032 0.000 1.261 133 L CA -0.082 54.787 54.840 0.049 0.000 1.164 133 L CB -0.208 41.869 42.059 0.029 0.000 1.402 133 L HN 0.821 nan 8.230 nan 0.000 0.443 134 I N 2.474 123.079 120.570 0.059 0.000 2.264 134 I HA -0.183 3.987 4.170 0.000 0.000 0.248 134 I C 1.231 177.349 176.117 0.003 0.000 1.111 134 I CA 1.061 62.392 61.300 0.051 0.000 1.382 134 I CB -0.851 37.205 38.000 0.093 0.000 1.060 134 I HN 0.785 nan 8.210 nan 0.000 0.418 135 C N -0.554 118.746 119.300 0.000 0.000 3.167 135 C HA 0.517 4.977 4.460 0.000 0.000 0.348 135 C C -1.070 173.923 174.990 0.005 0.000 1.394 135 C CA -1.068 57.939 59.018 -0.019 0.000 1.204 135 C CB 1.215 28.912 27.740 -0.071 0.000 1.467 135 C HN 0.514 nan 8.230 nan 0.000 0.446 136 E N 1.192 121.398 120.200 0.010 0.000 2.255 136 E HA 0.681 5.031 4.350 0.000 0.000 0.256 136 E C -1.106 175.529 176.600 0.058 0.000 0.887 136 E CA -0.614 55.842 56.400 0.093 0.000 0.782 136 E CB 1.743 31.553 29.700 0.184 0.000 1.214 136 E HN 0.814 nan 8.360 nan 0.000 0.417 137 V N 3.909 123.842 119.914 0.031 0.000 2.769 137 V HA 0.671 4.791 4.120 0.000 0.000 0.312 137 V C -0.119 176.043 176.094 0.115 0.000 1.058 137 V CA -0.573 61.611 62.300 -0.193 0.000 0.952 137 V CB 0.722 32.233 31.823 -0.520 0.000 1.019 137 V HN 0.893 nan 8.190 nan 0.000 0.445 138 W N 0.000 121.263 121.300 -0.061 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.483 57.345 0.231 0.000 1.226 138 W CB 0.000 29.572 29.460 0.187 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535