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 3bom_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAKDKANV KAIWGKILPK SDEIGEQALS RMLVVYPQTK AYFSHWASVA DATA SEQUENCE PGSAPVKKHG ITIMNQIDDC VGHMDDLFGF LTKLSELHAT KLRVDPTNFK DATA SEQUENCE ILAHNLIVVI AAYFPAEFTP EIHLSVDKFL QQLALALAEK YR 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 0.000 174.638 174.600 0.063 0.000 1.055 1 S CA 0.000 58.241 58.200 0.068 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 L N 2.908 124.174 121.223 0.072 0.000 2.367 2 L HA 0.430 4.773 4.340 0.004 0.000 0.275 2 L C 1.066 177.954 176.870 0.030 0.000 1.129 2 L CA -0.269 54.605 54.840 0.057 0.000 0.839 2 L CB 0.878 42.974 42.059 0.063 0.000 1.133 2 L HN 0.806 nan 8.230 nan 0.000 0.453 3 S N 2.120 117.832 115.700 0.021 0.000 2.655 3 S HA 0.384 4.856 4.470 0.004 0.000 0.265 3 S C 1.172 175.770 174.600 -0.003 0.000 1.240 3 S CA -0.182 58.022 58.200 0.008 0.000 0.986 3 S CB 1.491 64.695 63.200 0.007 0.000 0.985 3 S HN 0.678 nan 8.310 nan 0.000 0.562 4 A N 0.969 123.784 122.820 -0.009 0.000 1.933 4 A HA -0.088 4.234 4.320 0.004 0.000 0.218 4 A C 2.100 179.672 177.584 -0.020 0.000 1.175 4 A CA 2.014 54.039 52.037 -0.019 0.000 0.628 4 A CB -1.010 17.980 19.000 -0.018 0.000 0.814 4 A HN 0.840 nan 8.150 nan 0.000 0.444 5 K N 0.434 120.827 120.400 -0.012 0.000 2.057 5 K HA -0.140 4.182 4.320 0.004 0.000 0.207 5 K C 1.450 178.045 176.600 -0.009 0.000 1.049 5 K CA 1.884 58.164 56.287 -0.010 0.000 0.931 5 K CB -0.397 32.100 32.500 -0.006 0.000 0.714 5 K HN 0.441 nan 8.250 nan 0.000 0.440 6 D N 0.515 120.914 120.400 -0.002 0.000 2.104 6 D HA -0.159 4.483 4.640 0.004 0.000 0.194 6 D C 1.729 178.014 176.300 -0.025 0.000 0.994 6 D CA 1.290 55.294 54.000 0.007 0.000 0.830 6 D CB -0.017 40.800 40.800 0.029 0.000 0.959 6 D HN 0.298 nan 8.370 nan 0.000 0.452 7 K N 0.735 121.107 120.400 -0.047 0.000 2.057 7 K HA -0.062 4.260 4.320 0.004 0.000 0.207 7 K C 2.213 178.754 176.600 -0.097 0.000 1.049 7 K CA 1.144 57.371 56.287 -0.100 0.000 0.931 7 K CB -0.109 32.337 32.500 -0.090 0.000 0.714 7 K HN 0.017 nan 8.250 nan 0.000 0.440 8 A N 2.035 124.820 122.820 -0.059 0.000 1.902 8 A HA -0.204 4.118 4.320 0.004 0.000 0.217 8 A C 1.810 179.376 177.584 -0.029 0.000 1.181 8 A CA 1.713 53.723 52.037 -0.046 0.000 0.623 8 A CB -0.489 18.492 19.000 -0.031 0.000 0.818 8 A HN 0.230 nan 8.150 nan 0.000 0.443 9 N N 0.119 118.811 118.700 -0.014 0.000 2.120 9 N HA -0.110 4.632 4.740 0.004 0.000 0.188 9 N C 1.703 177.240 175.510 0.044 0.000 1.024 9 N CA 1.555 54.615 53.050 0.016 0.000 0.852 9 N CB -0.639 37.863 38.487 0.026 0.000 1.003 9 N HN 0.253 nan 8.380 nan 0.000 0.424 10 V N 1.639 121.554 119.914 0.002 0.000 2.295 10 V HA -0.215 3.908 4.120 0.004 0.000 0.246 10 V C 2.157 178.264 176.094 0.020 0.000 1.049 10 V CA 1.550 63.844 62.300 -0.011 0.000 1.024 10 V CB -0.369 31.247 31.823 -0.345 0.000 0.648 10 V HN 0.314 nan 8.190 nan 0.000 0.447 11 K N 0.112 120.468 120.400 -0.073 0.000 2.057 11 K HA -0.132 4.191 4.320 0.004 0.000 0.207 11 K C 2.310 178.935 176.600 0.040 0.000 1.049 11 K CA 1.453 57.718 56.287 -0.038 0.000 0.931 11 K CB -0.427 32.023 32.500 -0.084 0.000 0.714 11 K HN 0.481 nan 8.250 nan 0.000 0.440 12 A N 1.413 124.248 122.820 0.025 0.000 1.858 12 A HA -0.178 4.144 4.320 0.004 0.000 0.216 12 A C 2.145 179.735 177.584 0.011 0.000 1.190 12 A CA 1.395 53.441 52.037 0.014 0.000 0.617 12 A CB -0.495 18.509 19.000 0.006 0.000 0.827 12 A HN 0.262 nan 8.150 nan 0.000 0.443 13 I N -1.667 118.938 120.570 0.058 0.000 2.394 13 I HA -0.154 4.018 4.170 0.004 0.000 0.251 13 I C 2.133 178.187 176.117 -0.104 0.000 1.136 13 I CA 0.799 62.092 61.300 -0.013 0.000 1.425 13 I CB -0.254 37.807 38.000 0.102 0.000 1.079 13 I HN 0.557 nan 8.210 nan 0.000 0.425 14 W N 0.881 122.110 121.300 -0.118 0.000 2.421 14 W HA -0.091 4.571 4.660 0.003 0.000 0.270 14 W C 2.248 178.686 176.519 -0.135 0.000 1.233 14 W CA 1.029 58.304 57.345 -0.116 0.000 1.226 14 W CB -0.629 28.773 29.460 -0.097 0.000 1.121 14 W HN 0.331 nan 8.180 nan 0.000 0.579 15 G N 0.655 109.460 108.800 0.007 0.000 2.442 15 G HA2 -0.275 3.687 3.960 0.004 0.000 0.219 15 G HA3 -0.275 3.687 3.960 0.004 0.000 0.219 15 G C 1.623 176.425 174.900 -0.164 0.000 1.141 15 G CA 0.801 45.867 45.100 -0.056 0.000 0.763 15 G HN 0.060 nan 8.290 nan 0.000 0.554 16 K N 0.139 120.333 120.400 -0.343 0.000 2.137 16 K HA 0.196 4.518 4.320 0.004 0.000 0.202 16 K C 2.425 178.636 176.600 -0.648 0.000 1.052 16 K CA 0.318 56.234 56.287 -0.617 0.000 0.961 16 K CB -0.356 31.444 32.500 -1.168 0.000 0.741 16 K HN 0.393 nan 8.250 nan 0.000 0.452 17 I N 1.174 121.353 120.570 -0.652 0.000 2.252 17 I HA -0.221 3.951 4.170 0.004 0.000 0.245 17 I C 2.292 178.255 176.117 -0.256 0.000 1.102 17 I CA 0.731 61.732 61.300 -0.498 0.000 1.385 17 I CB -0.260 37.146 38.000 -0.990 0.000 1.064 17 I HN -0.007 nan 8.210 nan 0.000 0.414 18 L N 0.806 121.920 121.223 -0.182 0.000 2.013 18 L HA -0.202 4.140 4.340 0.004 0.000 0.212 18 L C -0.252 176.608 176.870 -0.017 0.000 1.073 18 L CA 1.865 56.688 54.840 -0.029 0.000 0.753 18 L CB -1.905 40.182 42.059 0.047 0.000 0.890 18 L HN 0.232 nan 8.230 nan 0.000 0.432 19 P HA -0.137 nan 4.420 nan 0.000 0.225 19 P C 0.537 177.840 177.300 0.005 0.000 1.148 19 P CA 1.346 64.450 63.100 0.007 0.000 0.779 19 P CB 0.031 31.744 31.700 0.022 0.000 0.780 20 K N -1.342 119.054 120.400 -0.007 0.000 2.537 20 K HA 0.215 4.538 4.320 0.004 0.000 0.206 20 K C 1.512 178.044 176.600 -0.113 0.000 1.041 20 K CA -0.031 56.223 56.287 -0.055 0.000 1.090 20 K CB 0.180 32.641 32.500 -0.064 0.000 0.833 20 K HN -0.088 nan 8.250 nan 0.000 0.493 21 S N 1.953 117.611 115.700 -0.071 0.000 2.359 21 S HA -0.193 4.279 4.470 0.004 0.000 0.224 21 S C 1.288 175.847 174.600 -0.068 0.000 1.035 21 S CA 1.835 59.998 58.200 -0.062 0.000 1.018 21 S CB 0.006 63.211 63.200 0.008 0.000 0.876 21 S HN 0.275 nan 8.310 nan 0.000 0.448 22 D N 0.833 121.201 120.400 -0.054 0.000 2.117 22 D HA -0.104 4.538 4.640 0.004 0.000 0.197 22 D C 1.980 178.230 176.300 -0.082 0.000 0.987 22 D CA 1.325 55.293 54.000 -0.054 0.000 0.829 22 D CB -0.519 40.258 40.800 -0.038 0.000 0.961 22 D HN 0.690 nan 8.370 nan 0.000 0.460 23 E N 0.204 120.337 120.200 -0.112 0.000 2.072 23 E HA -0.117 4.235 4.350 0.004 0.000 0.191 23 E C 2.203 178.667 176.600 -0.227 0.000 0.985 23 E CA 0.523 56.837 56.400 -0.143 0.000 0.801 23 E CB -0.085 29.527 29.700 -0.148 0.000 0.750 23 E HN 0.225 nan 8.360 nan 0.000 0.452 24 I N 0.705 121.086 120.570 -0.316 0.000 2.315 24 I HA -0.158 4.014 4.170 0.004 0.000 0.248 24 I C 2.459 178.473 176.117 -0.171 0.000 1.117 24 I CA 1.085 62.174 61.300 -0.351 0.000 1.404 24 I CB -0.375 37.397 38.000 -0.380 0.000 1.071 24 I HN 0.253 nan 8.210 nan 0.000 0.419 25 G N 0.050 108.784 108.800 -0.110 0.000 2.404 25 G HA2 -0.255 3.707 3.960 0.004 0.000 0.215 25 G HA3 -0.255 3.707 3.960 0.004 0.000 0.215 25 G C 1.581 176.453 174.900 -0.046 0.000 1.174 25 G CA 0.418 45.483 45.100 -0.058 0.000 0.780 25 G HN 0.279 nan 8.290 nan 0.000 0.537 26 E N 0.305 120.473 120.200 -0.054 0.000 2.058 26 E HA -0.170 4.182 4.350 0.004 0.000 0.194 26 E C 2.553 179.144 176.600 -0.015 0.000 0.997 26 E CA 1.117 57.497 56.400 -0.034 0.000 0.801 26 E CB -0.241 29.437 29.700 -0.038 0.000 0.746 26 E HN 0.381 nan 8.360 nan 0.000 0.450 27 Q N -0.187 119.596 119.800 -0.028 0.000 2.050 27 Q HA -0.131 4.211 4.340 0.004 0.000 0.202 27 Q C 2.112 178.120 176.000 0.012 0.000 0.980 27 Q CA 1.491 57.298 55.803 0.007 0.000 0.840 27 Q CB -0.410 28.345 28.738 0.028 0.000 0.898 27 Q HN 0.328 nan 8.270 nan 0.000 0.424 28 A N 0.797 123.611 122.820 -0.010 0.000 1.873 28 A HA -0.158 4.164 4.320 0.004 0.000 0.215 28 A C 2.119 179.728 177.584 0.041 0.000 1.186 28 A CA 1.304 53.346 52.037 0.008 0.000 0.616 28 A CB -0.651 18.344 19.000 -0.008 0.000 0.823 28 A HN 0.329 nan 8.150 nan 0.000 0.442 29 L N -0.049 121.197 121.223 0.038 0.000 2.056 29 L HA -0.077 4.265 4.340 0.004 0.000 0.207 29 L C 2.460 179.366 176.870 0.059 0.000 1.078 29 L CA 2.538 57.412 54.840 0.058 0.000 0.749 29 L CB -0.758 41.340 42.059 0.065 0.000 0.901 29 L HN 0.278 nan 8.230 nan 0.000 0.433 30 S N -0.281 115.449 115.700 0.050 0.000 2.370 30 S HA -0.211 4.261 4.470 0.004 0.000 0.226 30 S C 2.023 176.667 174.600 0.073 0.000 1.033 30 S CA 1.683 59.915 58.200 0.054 0.000 1.011 30 S CB -0.317 62.907 63.200 0.040 0.000 0.852 30 S HN 0.475 nan 8.310 nan 0.000 0.457 31 R N 0.473 121.023 120.500 0.082 0.000 2.092 31 R HA 0.075 4.417 4.340 0.004 0.000 0.231 31 R C 2.501 178.920 176.300 0.198 0.000 1.119 31 R CA 1.243 57.413 56.100 0.116 0.000 0.970 31 R CB -0.325 30.037 30.300 0.104 0.000 0.864 31 R HN 0.413 nan 8.270 nan 0.000 0.440 32 M N 0.807 120.522 119.600 0.192 0.000 2.080 32 M HA -0.208 4.274 4.480 0.004 0.000 0.260 32 M C 1.860 178.311 176.300 0.252 0.000 1.068 32 M CA 1.794 57.247 55.300 0.255 0.000 1.109 32 M CB -0.044 32.657 32.600 0.167 0.000 1.342 32 M HN 0.140 nan 8.290 nan 0.000 0.405 33 L N -0.697 120.618 121.223 0.153 0.000 2.046 33 L HA -0.192 4.150 4.340 0.004 0.000 0.208 33 L C 2.290 179.228 176.870 0.114 0.000 1.077 33 L CA 0.919 55.834 54.840 0.126 0.000 0.747 33 L CB -0.626 41.472 42.059 0.065 0.000 0.896 33 L HN 0.216 nan 8.230 nan 0.000 0.432 34 V N -1.267 118.702 119.914 0.093 0.000 2.446 34 V HA -0.130 3.992 4.120 0.004 0.000 0.244 34 V C 2.181 178.282 176.094 0.011 0.000 1.039 34 V CA 1.040 63.370 62.300 0.050 0.000 1.045 34 V CB 0.407 32.254 31.823 0.039 0.000 0.681 34 V HN 0.167 nan 8.190 nan 0.000 0.459 35 V N -1.612 118.308 119.914 0.011 0.000 2.649 35 V HA -0.043 4.079 4.120 0.004 0.000 0.248 35 V C 0.749 176.555 176.094 -0.481 0.000 1.054 35 V CA 1.108 63.290 62.300 -0.195 0.000 1.073 35 V CB -0.515 31.220 31.823 -0.148 0.000 0.699 35 V HN 0.608 nan 8.190 nan 0.000 0.463 36 Y N 0.551 120.894 120.300 0.071 0.000 2.638 36 Y HA 0.373 4.925 4.550 0.004 0.000 0.367 36 Y C -1.714 174.230 175.900 0.074 0.000 1.001 36 Y CA -2.234 55.908 58.100 0.070 0.000 1.133 36 Y CB 0.636 39.147 38.460 0.085 0.000 1.199 36 Y HN 0.149 nan 8.280 nan 0.000 0.642 37 P HA -0.215 nan 4.420 nan 0.000 0.231 37 P C 1.106 178.467 177.300 0.101 0.000 1.158 37 P CA 1.108 64.267 63.100 0.097 0.000 0.763 37 P CB 0.382 32.108 31.700 0.044 0.000 0.805 38 Q N 0.795 120.663 119.800 0.114 0.000 2.197 38 Q HA -0.172 4.170 4.340 0.004 0.000 0.207 38 Q C 1.596 177.666 176.000 0.117 0.000 0.984 38 Q CA 2.514 58.371 55.803 0.091 0.000 0.869 38 Q CB -2.203 26.594 28.738 0.100 0.000 0.906 38 Q HN 0.330 nan 8.270 nan 0.000 0.426 39 T N -1.520 113.158 114.554 0.207 0.000 3.035 39 T HA 0.015 4.367 4.350 0.004 0.000 0.268 39 T C 1.596 176.514 174.700 0.362 0.000 1.109 39 T CA 0.852 63.148 62.100 0.326 0.000 1.119 39 T CB -0.045 69.038 68.868 0.357 0.000 0.900 39 T HN 0.338 nan 8.240 nan 0.000 0.503 40 K N 1.262 121.798 120.400 0.227 0.000 2.280 40 K HA 0.146 4.468 4.320 0.004 0.000 0.202 40 K C 2.601 179.226 176.600 0.041 0.000 1.047 40 K CA 0.859 57.265 56.287 0.197 0.000 0.942 40 K CB -0.424 32.138 32.500 0.103 0.000 0.739 40 K HN 0.495 nan 8.250 nan 0.000 0.457 41 A N 0.534 123.286 122.820 -0.114 0.000 2.084 41 A HA -0.184 4.139 4.320 0.004 0.000 0.221 41 A C 1.309 178.570 177.584 -0.538 0.000 1.161 41 A CA 1.318 53.142 52.037 -0.355 0.000 0.653 41 A CB -0.537 18.155 19.000 -0.513 0.000 0.802 41 A HN 0.335 nan 8.150 nan 0.000 0.457 42 Y N -2.865 117.225 120.300 -0.350 0.000 2.466 42 Y HA 0.254 4.806 4.550 0.003 0.000 0.272 42 Y C 0.543 175.892 175.900 -0.918 0.000 1.169 42 Y CA 0.035 57.718 58.100 -0.695 0.000 1.285 42 Y CB 0.161 38.028 38.460 -0.988 0.000 1.078 42 Y HN 0.314 nan 8.280 nan 0.000 0.523 43 F N -2.017 117.791 119.950 -0.236 0.000 2.775 43 F HA 0.176 4.705 4.527 0.003 0.000 0.313 43 F C 1.829 177.328 175.800 -0.502 0.000 1.121 43 F CA -0.335 57.229 58.000 -0.727 0.000 1.206 43 F CB -0.207 38.111 39.000 -1.137 0.000 1.052 43 F HN -0.083 nan 8.300 nan 0.000 0.524 44 S N -0.337 115.327 115.700 -0.060 0.000 2.474 44 S HA -0.213 4.259 4.470 0.004 0.000 0.235 44 S C 1.887 176.527 174.600 0.066 0.000 0.997 44 S CA 1.439 59.642 58.200 0.006 0.000 0.949 44 S CB -0.871 62.329 63.200 -0.000 0.000 0.766 44 S HN 0.615 nan 8.310 nan 0.000 0.517 45 H N -1.420 117.632 119.070 -0.030 0.000 2.547 45 H HA 0.118 4.676 4.556 0.003 0.000 0.272 45 H C -0.044 175.433 175.328 0.248 0.000 0.989 45 H CA -0.236 55.856 56.048 0.072 0.000 1.214 45 H CB -0.754 29.039 29.762 0.051 0.000 1.389 45 H HN 0.423 nan 8.280 nan 0.000 0.577 46 W N 1.102 122.224 121.300 -0.296 0.000 2.161 46 W HA 0.468 5.130 4.660 0.004 0.000 0.344 46 W C 1.507 177.992 176.519 -0.058 0.000 1.262 46 W CA -0.428 56.807 57.345 -0.184 0.000 1.270 46 W CB 0.539 29.896 29.460 -0.172 0.000 1.126 46 W HN 0.169 nan 8.180 nan 0.000 0.598 47 A N 1.359 124.286 122.820 0.178 0.000 2.067 47 A HA 0.038 4.360 4.320 0.004 0.000 0.219 47 A C 0.852 178.497 177.584 0.102 0.000 1.158 47 A CA 1.610 53.708 52.037 0.100 0.000 0.661 47 A CB -0.146 18.880 19.000 0.043 0.000 0.801 47 A HN 0.366 nan 8.150 nan 0.000 0.452 48 S N -2.285 113.501 115.700 0.144 0.000 2.547 48 S HA 0.407 4.880 4.470 0.004 0.000 0.270 48 S C -0.346 174.389 174.600 0.224 0.000 1.150 48 S CA 0.086 58.364 58.200 0.130 0.000 0.850 48 S CB 1.714 64.953 63.200 0.065 0.000 1.118 48 S HN 0.928 nan 8.310 nan 0.000 0.461 49 V N 1.137 121.158 119.914 0.177 0.000 3.070 49 V HA 0.764 4.886 4.120 0.004 0.000 0.345 49 V C 0.558 176.719 176.094 0.111 0.000 1.403 49 V CA 0.129 62.543 62.300 0.190 0.000 1.155 49 V CB -0.178 31.729 31.823 0.140 0.000 1.140 49 V HN 0.910 nan 8.190 nan 0.000 0.505 50 A N 1.431 124.300 122.820 0.082 0.000 2.388 50 A HA 0.735 5.057 4.320 0.004 0.000 0.257 50 A C -2.386 175.222 177.584 0.041 0.000 1.095 50 A CA -1.421 50.646 52.037 0.051 0.000 0.791 50 A CB -0.149 18.872 19.000 0.036 0.000 1.029 50 A HN 0.390 nan 8.150 nan 0.000 0.489 51 P HA 0.189 nan 4.420 nan 0.000 0.262 51 P C 1.049 178.356 177.300 0.012 0.000 1.182 51 P CA 2.019 65.134 63.100 0.025 0.000 0.761 51 P CB 0.524 32.238 31.700 0.023 0.000 0.795 52 G N 1.971 110.773 108.800 0.003 0.000 2.189 52 G HA2 -0.268 3.695 3.960 0.004 0.000 0.267 52 G HA3 -0.268 3.695 3.960 0.004 0.000 0.267 52 G C 0.433 175.321 174.900 -0.020 0.000 0.975 52 G CA 0.407 45.501 45.100 -0.009 0.000 0.644 52 G HN 0.790 nan 8.290 nan 0.000 0.537 53 S N -0.252 115.437 115.700 -0.019 0.000 2.600 53 S HA 0.699 5.171 4.470 0.004 0.000 0.265 53 S C 1.856 176.413 174.600 -0.073 0.000 1.325 53 S CA 0.491 58.672 58.200 -0.032 0.000 1.002 53 S CB 1.615 64.808 63.200 -0.012 0.000 0.921 53 S HN 1.705 nan 8.310 nan 0.000 0.554 54 A N 1.820 124.590 122.820 -0.082 0.000 1.892 54 A HA -0.002 4.320 4.320 0.004 0.000 0.218 54 A C -0.296 177.162 177.584 -0.210 0.000 1.188 54 A CA 1.763 53.730 52.037 -0.117 0.000 0.631 54 A CB -2.282 16.661 19.000 -0.095 0.000 0.822 54 A HN 0.759 nan 8.150 nan 0.000 0.447 55 P HA -0.055 nan 4.420 nan 0.000 0.219 55 P C 1.541 178.402 177.300 -0.731 0.000 1.150 55 P CA 1.039 63.752 63.100 -0.644 0.000 0.814 55 P CB -0.086 31.159 31.700 -0.759 0.000 0.787 56 V N 0.166 119.859 119.914 -0.369 0.000 2.379 56 V HA -0.209 3.913 4.120 0.004 0.000 0.245 56 V C 2.272 178.288 176.094 -0.130 0.000 1.044 56 V CA 1.704 63.897 62.300 -0.179 0.000 1.036 56 V CB -0.947 30.866 31.823 -0.016 0.000 0.664 56 V HN 0.122 nan 8.190 nan 0.000 0.453 57 K N 0.162 120.488 120.400 -0.123 0.000 2.032 57 K HA -0.242 4.080 4.320 0.004 0.000 0.209 57 K C 2.289 178.830 176.600 -0.100 0.000 1.048 57 K CA 1.758 57.991 56.287 -0.091 0.000 0.927 57 K CB -0.214 32.240 32.500 -0.077 0.000 0.712 57 K HN 0.341 nan 8.250 nan 0.000 0.441 58 K N 0.157 120.470 120.400 -0.146 0.000 2.026 58 K HA -0.225 4.097 4.320 0.004 0.000 0.208 58 K C 2.152 178.713 176.600 -0.064 0.000 1.048 58 K CA 1.688 57.903 56.287 -0.119 0.000 0.929 58 K CB -0.126 32.272 32.500 -0.171 0.000 0.713 58 K HN 0.152 nan 8.250 nan 0.000 0.439 59 H N -0.559 118.379 119.070 -0.221 0.000 2.470 59 H HA 0.088 4.646 4.556 0.003 0.000 0.289 59 H C 1.727 177.061 175.328 0.011 0.000 1.033 59 H CA 1.502 57.511 56.048 -0.065 0.000 1.331 59 H CB -0.251 29.517 29.762 0.010 0.000 1.414 59 H HN 0.380 nan 8.280 nan 0.000 0.545 60 G N 0.435 109.205 108.800 -0.051 0.000 2.442 60 G HA2 -0.230 3.733 3.960 0.004 0.000 0.219 60 G HA3 -0.230 3.733 3.960 0.004 0.000 0.219 60 G C 1.722 176.573 174.900 -0.082 0.000 1.141 60 G CA 1.054 46.114 45.100 -0.067 0.000 0.763 60 G HN 0.452 nan 8.290 nan 0.000 0.554 61 I N 0.630 121.158 120.570 -0.070 0.000 2.202 61 I HA -0.145 4.027 4.170 0.004 0.000 0.242 61 I C 3.001 179.087 176.117 -0.051 0.000 1.091 61 I CA 1.390 62.662 61.300 -0.047 0.000 1.368 61 I CB -0.531 37.449 38.000 -0.033 0.000 1.058 61 I HN 0.082 nan 8.210 nan 0.000 0.410 62 T N 1.364 115.867 114.554 -0.086 0.000 2.684 62 T HA -0.177 4.175 4.350 0.004 0.000 0.267 62 T C 1.911 176.543 174.700 -0.113 0.000 1.036 62 T CA 1.604 63.653 62.100 -0.085 0.000 1.148 62 T CB -0.327 68.503 68.868 -0.064 0.000 0.863 62 T HN 0.226 nan 8.240 nan 0.000 0.436 63 I N 0.468 120.904 120.570 -0.223 0.000 2.142 63 I HA -0.182 3.990 4.170 0.004 0.000 0.240 63 I C 2.601 178.711 176.117 -0.011 0.000 1.078 63 I CA 1.120 62.349 61.300 -0.118 0.000 1.343 63 I CB -0.314 37.614 38.000 -0.120 0.000 1.046 63 I HN 0.202 nan 8.210 nan 0.000 0.405 64 M N 0.199 119.802 119.600 0.004 0.000 2.175 64 M HA -0.145 4.337 4.480 0.004 0.000 0.264 64 M C 2.010 178.379 176.300 0.114 0.000 1.063 64 M CA 1.544 56.892 55.300 0.081 0.000 1.119 64 M CB -1.483 31.150 32.600 0.055 0.000 1.377 64 M HN 0.235 nan 8.290 nan 0.000 0.415 65 N N 0.473 119.214 118.700 0.069 0.000 2.104 65 N HA -0.215 4.527 4.740 0.004 0.000 0.190 65 N C 1.673 177.249 175.510 0.111 0.000 1.024 65 N CA 1.281 54.383 53.050 0.086 0.000 0.853 65 N CB -0.433 38.088 38.487 0.057 0.000 1.008 65 N HN 0.358 nan 8.380 nan 0.000 0.424 66 Q N 0.720 120.572 119.800 0.087 0.000 2.084 66 Q HA 0.076 4.419 4.340 0.004 0.000 0.202 66 Q C 1.958 178.042 176.000 0.140 0.000 0.978 66 Q CA 1.171 57.034 55.803 0.100 0.000 0.844 66 Q CB -0.271 28.487 28.738 0.033 0.000 0.898 66 Q HN 0.427 nan 8.270 nan 0.000 0.426 67 I N 0.593 121.237 120.570 0.123 0.000 2.226 67 I HA -0.263 3.909 4.170 0.004 0.000 0.245 67 I C 1.533 177.729 176.117 0.132 0.000 1.100 67 I CA 1.225 62.610 61.300 0.143 0.000 1.374 67 I CB -0.430 37.691 38.000 0.201 0.000 1.057 67 I HN 0.216 nan 8.210 nan 0.000 0.413 68 D N 1.122 121.647 120.400 0.208 0.000 2.116 68 D HA -0.202 4.440 4.640 0.004 0.000 0.193 68 D C 1.749 178.063 176.300 0.023 0.000 0.998 68 D CA 1.427 55.519 54.000 0.154 0.000 0.836 68 D CB -0.465 40.479 40.800 0.241 0.000 0.951 68 D HN 0.308 nan 8.370 nan 0.000 0.449 69 D N -0.176 120.290 120.400 0.110 0.000 2.144 69 D HA -0.095 4.547 4.640 0.004 0.000 0.199 69 D C 2.150 178.466 176.300 0.026 0.000 0.984 69 D CA 0.465 54.540 54.000 0.126 0.000 0.834 69 D CB -0.525 40.470 40.800 0.325 0.000 0.955 69 D HN 0.228 nan 8.370 nan 0.000 0.465 70 C N 0.246 119.621 119.300 0.126 0.000 2.422 70 C HA -0.062 4.400 4.460 0.004 0.000 0.279 70 C C 2.832 177.790 174.990 -0.054 0.000 1.305 70 C CA 0.111 59.191 59.018 0.103 0.000 1.757 70 C CB -0.781 27.122 27.740 0.271 0.000 1.962 70 C HN 0.183 nan 8.230 nan 0.000 0.499 71 V N 1.034 120.791 119.914 -0.263 0.000 2.568 71 V HA -0.112 4.010 4.120 0.004 0.000 0.253 71 V C 2.379 178.238 176.094 -0.392 0.000 1.072 71 V CA 2.237 64.189 62.300 -0.579 0.000 1.084 71 V CB -1.102 30.223 31.823 -0.829 0.000 0.676 71 V HN 0.684 nan 8.190 nan 0.000 0.469 72 G N -2.265 106.346 108.800 -0.315 0.000 2.985 72 G HA2 -0.029 3.934 3.960 0.004 0.000 0.209 72 G HA3 -0.029 3.934 3.960 0.004 0.000 0.209 72 G C 0.798 175.325 174.900 -0.622 0.000 1.165 72 G CA -0.027 44.836 45.100 -0.395 0.000 0.776 72 G HN 0.619 nan 8.290 nan 0.000 0.541 73 H N -0.267 118.582 119.070 -0.369 0.000 2.549 73 H HA 0.258 4.816 4.556 0.003 0.000 0.253 73 H C 1.390 176.625 175.328 -0.154 0.000 1.170 73 H CA -0.318 55.525 56.048 -0.342 0.000 0.943 73 H CB 0.418 29.761 29.762 -0.697 0.000 1.849 73 H HN 0.297 nan 8.280 nan 0.000 0.603 74 M N -0.152 119.396 119.600 -0.086 0.000 2.557 74 M HA -0.075 4.408 4.480 0.004 0.000 0.259 74 M C 0.711 177.022 176.300 0.018 0.000 1.086 74 M CA 1.056 56.342 55.300 -0.023 0.000 1.096 74 M CB 0.139 32.664 32.600 -0.125 0.000 1.424 74 M HN 0.074 nan 8.290 nan 0.000 0.488 75 D N 0.240 120.638 120.400 -0.003 0.000 2.289 75 D HA -0.043 4.599 4.640 0.004 0.000 0.207 75 D C 0.169 176.511 176.300 0.070 0.000 0.966 75 D CA 1.102 55.113 54.000 0.019 0.000 0.868 75 D CB 0.134 40.927 40.800 -0.012 0.000 0.943 75 D HN 0.215 nan 8.370 nan 0.000 0.514 76 D N -0.306 120.162 120.400 0.112 0.000 2.823 76 D HA 0.103 4.745 4.640 0.004 0.000 0.255 76 D C 0.853 177.292 176.300 0.233 0.000 1.257 76 D CA -0.189 53.913 54.000 0.170 0.000 0.803 76 D CB -0.092 40.795 40.800 0.145 0.000 1.384 76 D HN -0.118 nan 8.370 nan 0.000 0.541 77 L N 0.844 122.220 121.223 0.254 0.000 2.093 77 L HA -0.056 4.287 4.340 0.004 0.000 0.208 77 L C 1.614 178.588 176.870 0.173 0.000 1.085 77 L CA 0.900 55.872 54.840 0.219 0.000 0.755 77 L CB -0.256 41.890 42.059 0.144 0.000 0.904 77 L HN 0.315 nan 8.230 nan 0.000 0.435 78 F N 0.036 120.034 119.950 0.080 0.000 2.075 78 F HA -0.136 4.393 4.527 0.003 0.000 0.297 78 F C 2.545 178.374 175.800 0.049 0.000 1.113 78 F CA 1.553 59.583 58.000 0.049 0.000 1.218 78 F CB -1.311 37.712 39.000 0.037 0.000 0.984 78 F HN 0.016 nan 8.300 nan 0.000 0.472 79 G N -0.872 108.081 108.800 0.255 0.000 2.440 79 G HA2 -0.326 3.636 3.960 0.004 0.000 0.218 79 G HA3 -0.326 3.636 3.960 0.004 0.000 0.218 79 G C 1.648 176.621 174.900 0.123 0.000 1.154 79 G CA 0.746 45.942 45.100 0.160 0.000 0.767 79 G HN 0.327 nan 8.290 nan 0.000 0.552 80 F N 0.943 120.874 119.950 -0.031 0.000 2.171 80 F HA 0.105 4.634 4.527 0.003 0.000 0.300 80 F C 2.078 177.795 175.800 -0.138 0.000 1.090 80 F CA 0.953 58.859 58.000 -0.157 0.000 1.293 80 F CB -0.014 38.824 39.000 -0.270 0.000 1.013 80 F HN 0.040 nan 8.300 nan 0.000 0.486 81 L N -0.794 120.335 121.223 -0.156 0.000 2.607 81 L HA 0.012 4.354 4.340 0.004 0.000 0.228 81 L C 1.895 178.656 176.870 -0.183 0.000 1.123 81 L CA 0.253 54.932 54.840 -0.268 0.000 0.890 81 L CB -0.644 41.271 42.059 -0.240 0.000 1.103 81 L HN 0.018 nan 8.230 nan 0.000 0.468 82 T N -0.118 114.371 114.554 -0.108 0.000 2.635 82 T HA -0.227 4.125 4.350 0.004 0.000 0.267 82 T C 1.920 176.580 174.700 -0.066 0.000 1.040 82 T CA 1.438 63.509 62.100 -0.049 0.000 1.156 82 T CB -0.036 68.827 68.868 -0.008 0.000 0.863 82 T HN 0.287 nan 8.240 nan 0.000 0.430 83 K N 0.224 120.564 120.400 -0.099 0.000 2.097 83 K HA 0.010 4.332 4.320 0.004 0.000 0.206 83 K C 2.196 178.753 176.600 -0.072 0.000 1.049 83 K CA 0.768 57.004 56.287 -0.084 0.000 0.933 83 K CB -0.307 32.134 32.500 -0.098 0.000 0.717 83 K HN 0.137 nan 8.250 nan 0.000 0.442 84 L N 0.823 121.986 121.223 -0.100 0.000 2.109 84 L HA -0.091 4.251 4.340 0.004 0.000 0.207 84 L C 2.366 179.281 176.870 0.074 0.000 1.086 84 L CA 1.489 56.317 54.840 -0.021 0.000 0.760 84 L CB -0.602 41.399 42.059 -0.098 0.000 0.910 84 L HN 0.012 nan 8.230 nan 0.000 0.437 85 S N -0.623 115.064 115.700 -0.021 0.000 2.359 85 S HA -0.237 4.236 4.470 0.004 0.000 0.224 85 S C 1.887 176.493 174.600 0.010 0.000 1.035 85 S CA 1.694 59.912 58.200 0.030 0.000 1.018 85 S CB -0.248 62.961 63.200 0.016 0.000 0.876 85 S HN 0.603 nan 8.310 nan 0.000 0.448 86 E N 0.488 120.668 120.200 -0.032 0.000 2.085 86 E HA -0.172 4.180 4.350 0.004 0.000 0.194 86 E C 2.140 178.692 176.600 -0.081 0.000 0.994 86 E CA 1.393 57.748 56.400 -0.075 0.000 0.801 86 E CB -0.313 29.354 29.700 -0.055 0.000 0.743 86 E HN 0.495 nan 8.360 nan 0.000 0.453 87 L N 0.234 121.436 121.223 -0.034 0.000 2.017 87 L HA -0.230 4.112 4.340 0.004 0.000 0.208 87 L C 2.189 179.010 176.870 -0.082 0.000 1.073 87 L CA 1.717 56.521 54.840 -0.060 0.000 0.745 87 L CB -0.136 41.890 42.059 -0.056 0.000 0.894 87 L HN 0.152 nan 8.230 nan 0.000 0.432 88 H N -0.952 118.099 119.070 -0.032 0.000 2.389 88 H HA -0.057 4.501 4.556 0.004 0.000 0.299 88 H C 2.095 177.370 175.328 -0.088 0.000 1.081 88 H CA 1.372 57.449 56.048 0.048 0.000 1.345 88 H CB -0.130 29.795 29.762 0.273 0.000 1.393 88 H HN 0.510 nan 8.280 nan 0.000 0.520 89 A N -0.561 122.070 122.820 -0.314 0.000 1.855 89 A HA -0.100 4.222 4.320 0.004 0.000 0.213 89 A C 2.280 179.656 177.584 -0.345 0.000 1.195 89 A CA 1.913 53.450 52.037 -0.832 0.000 0.610 89 A CB -0.540 17.713 19.000 -1.245 0.000 0.837 89 A HN 0.384 nan 8.150 nan 0.000 0.444 90 T N -1.276 113.143 114.554 -0.226 0.000 2.983 90 T HA 0.051 4.403 4.350 0.004 0.000 0.250 90 T C 2.002 176.644 174.700 -0.098 0.000 1.037 90 T CA 1.299 63.316 62.100 -0.138 0.000 1.142 90 T CB 0.057 68.857 68.868 -0.113 0.000 0.876 90 T HN 0.482 nan 8.240 nan 0.000 0.455 91 K N 0.674 121.015 120.400 -0.099 0.000 2.044 91 K HA 0.204 4.526 4.320 0.004 0.000 0.204 91 K C 1.958 178.503 176.600 -0.091 0.000 1.045 91 K CA 0.707 56.941 56.287 -0.087 0.000 0.951 91 K CB -0.022 32.425 32.500 -0.088 0.000 0.738 91 K HN 0.191 nan 8.250 nan 0.000 0.443 92 L N 0.094 121.254 121.223 -0.106 0.000 2.307 92 L HA 0.170 4.512 4.340 0.004 0.000 0.211 92 L C 0.219 177.068 176.870 -0.035 0.000 1.099 92 L CA 0.052 54.830 54.840 -0.104 0.000 0.816 92 L CB 0.007 41.958 42.059 -0.179 0.000 0.952 92 L HN 0.159 nan 8.230 nan 0.000 0.455 93 R N -0.090 120.400 120.500 -0.018 0.000 3.264 93 R HA -0.130 4.213 4.340 0.004 0.000 0.251 93 R C -0.807 175.567 176.300 0.123 0.000 0.971 93 R CA -0.000 56.129 56.100 0.048 0.000 0.658 93 R CB -2.102 28.221 30.300 0.039 0.000 1.095 93 R HN 0.025 nan 8.270 nan 0.000 0.443 94 V N 1.155 121.106 119.914 0.062 0.000 2.432 94 V HA 0.062 4.184 4.120 0.004 0.000 0.271 94 V C 0.798 176.853 176.094 -0.066 0.000 1.046 94 V CA -0.491 61.678 62.300 -0.219 0.000 0.945 94 V CB 1.433 33.054 31.823 -0.337 0.000 0.992 94 V HN 0.221 nan 8.190 nan 0.000 0.471 95 D N 8.567 128.927 120.400 -0.067 0.000 2.451 95 D HA 0.040 4.682 4.640 0.004 0.000 0.254 95 D C -1.194 174.811 176.300 -0.492 0.000 1.204 95 D CA -1.612 52.306 54.000 -0.136 0.000 0.896 95 D CB 1.618 42.416 40.800 -0.004 0.000 1.136 95 D HN 0.286 nan 8.370 nan 0.000 0.499 96 P HA -0.114 nan 4.420 nan 0.000 0.234 96 P C 1.084 177.909 177.300 -0.792 0.000 1.167 96 P CA 0.817 63.226 63.100 -1.152 0.000 0.763 96 P CB -0.210 30.894 31.700 -0.993 0.000 0.835 97 T N -3.842 110.445 114.554 -0.446 0.000 3.007 97 T HA -0.077 4.276 4.350 0.004 0.000 0.270 97 T C 1.634 176.184 174.700 -0.250 0.000 1.107 97 T CA 0.802 62.745 62.100 -0.262 0.000 1.118 97 T CB -0.972 67.806 68.868 -0.150 0.000 0.889 97 T HN 0.077 nan 8.240 nan 0.000 0.506 98 N N 0.612 119.093 118.700 -0.365 0.000 2.396 98 N HA 0.012 4.754 4.740 0.004 0.000 0.180 98 N C 1.130 176.575 175.510 -0.108 0.000 1.028 98 N CA 0.754 53.674 53.050 -0.217 0.000 0.893 98 N CB -0.316 38.055 38.487 -0.193 0.000 0.967 98 N HN 0.390 nan 8.380 nan 0.000 0.440 99 F N 1.926 121.817 119.950 -0.098 0.000 2.171 99 F HA -0.085 4.444 4.527 0.004 0.000 0.300 99 F C 2.202 177.950 175.800 -0.085 0.000 1.090 99 F CA 0.814 58.750 58.000 -0.107 0.000 1.293 99 F CB -0.608 38.297 39.000 -0.159 0.000 1.013 99 F HN -0.038 nan 8.300 nan 0.000 0.486 100 K N 0.244 120.691 120.400 0.078 0.000 2.211 100 K HA -0.084 4.238 4.320 0.004 0.000 0.203 100 K C 2.034 178.633 176.600 -0.003 0.000 1.050 100 K CA 1.154 57.459 56.287 0.030 0.000 0.945 100 K CB -0.288 32.211 32.500 -0.002 0.000 0.732 100 K HN 0.252 nan 8.250 nan 0.000 0.451 101 I N 1.104 121.639 120.570 -0.058 0.000 2.179 101 I HA -0.266 3.906 4.170 0.004 0.000 0.242 101 I C 2.323 178.400 176.117 -0.067 0.000 1.088 101 I CA 0.821 62.019 61.300 -0.171 0.000 1.357 101 I CB -0.341 37.522 38.000 -0.228 0.000 1.051 101 I HN 0.197 nan 8.210 nan 0.000 0.409 102 L N 1.472 122.711 121.223 0.027 0.000 2.012 102 L HA -0.233 4.109 4.340 0.004 0.000 0.210 102 L C 2.750 179.649 176.870 0.048 0.000 1.073 102 L CA 2.473 57.350 54.840 0.063 0.000 0.748 102 L CB -0.975 41.149 42.059 0.108 0.000 0.891 102 L HN 0.257 nan 8.230 nan 0.000 0.431 103 A N -0.653 122.197 122.820 0.050 0.000 1.883 103 A HA -0.340 3.982 4.320 0.004 0.000 0.217 103 A C 2.154 179.784 177.584 0.077 0.000 1.186 103 A CA 2.022 54.092 52.037 0.054 0.000 0.624 103 A CB -1.077 17.951 19.000 0.047 0.000 0.822 103 A HN 0.750 nan 8.150 nan 0.000 0.444 104 H N 0.466 119.535 119.070 -0.002 0.000 2.319 104 H HA -0.109 4.449 4.556 0.004 0.000 0.299 104 H C 1.986 177.326 175.328 0.021 0.000 1.092 104 H CA 2.195 58.250 56.048 0.012 0.000 1.302 104 H CB -0.192 29.543 29.762 -0.045 0.000 1.373 104 H HN 0.463 nan 8.280 nan 0.000 0.497 105 N N 0.079 118.726 118.700 -0.089 0.000 2.188 105 N HA -0.130 4.613 4.740 0.004 0.000 0.184 105 N C 2.011 177.459 175.510 -0.103 0.000 1.018 105 N CA 1.109 54.102 53.050 -0.095 0.000 0.858 105 N CB -0.236 38.285 38.487 0.057 0.000 0.989 105 N HN 0.332 nan 8.380 nan 0.000 0.426 106 L N 1.683 122.872 121.223 -0.056 0.000 2.046 106 L HA -0.013 4.330 4.340 0.004 0.000 0.208 106 L C 2.030 178.822 176.870 -0.129 0.000 1.077 106 L CA 1.175 55.982 54.840 -0.055 0.000 0.747 106 L CB -0.565 41.509 42.059 0.025 0.000 0.896 106 L HN 0.055 nan 8.230 nan 0.000 0.432 107 I N -1.596 118.898 120.570 -0.127 0.000 2.208 107 I HA -0.307 3.866 4.170 0.004 0.000 0.245 107 I C 2.330 178.229 176.117 -0.364 0.000 1.097 107 I CA 1.275 62.450 61.300 -0.208 0.000 1.363 107 I CB -0.320 37.655 38.000 -0.041 0.000 1.051 107 I HN 0.086 nan 8.210 nan 0.000 0.413 108 V N 0.244 119.972 119.914 -0.310 0.000 2.343 108 V HA -0.251 3.871 4.120 0.004 0.000 0.247 108 V C 2.401 178.377 176.094 -0.197 0.000 1.051 108 V CA 1.620 63.771 62.300 -0.248 0.000 1.036 108 V CB -0.407 31.275 31.823 -0.235 0.000 0.654 108 V HN 0.243 nan 8.190 nan 0.000 0.451 109 V N -0.136 119.683 119.914 -0.158 0.000 2.343 109 V HA -0.259 3.863 4.120 0.004 0.000 0.247 109 V C 2.173 178.211 176.094 -0.094 0.000 1.051 109 V CA 2.220 64.483 62.300 -0.063 0.000 1.036 109 V CB -0.503 31.287 31.823 -0.054 0.000 0.654 109 V HN 0.448 nan 8.190 nan 0.000 0.451 110 I N 0.503 120.898 120.570 -0.292 0.000 2.226 110 I HA -0.247 3.926 4.170 0.004 0.000 0.245 110 I C 2.670 178.520 176.117 -0.445 0.000 1.100 110 I CA 1.503 62.581 61.300 -0.369 0.000 1.374 110 I CB -0.619 37.007 38.000 -0.623 0.000 1.057 110 I HN 0.283 nan 8.210 nan 0.000 0.413 111 A N 0.766 123.181 122.820 -0.675 0.000 1.908 111 A HA -0.190 4.133 4.320 0.004 0.000 0.218 111 A C 2.542 180.044 177.584 -0.136 0.000 1.181 111 A CA 1.967 53.805 52.037 -0.332 0.000 0.627 111 A CB -0.859 18.044 19.000 -0.162 0.000 0.818 111 A HN 0.440 nan 8.150 nan 0.000 0.445 112 A N -1.853 120.875 122.820 -0.154 0.000 1.930 112 A HA -0.037 4.285 4.320 0.004 0.000 0.217 112 A C 2.063 179.440 177.584 -0.345 0.000 1.175 112 A CA 1.540 53.459 52.037 -0.196 0.000 0.627 112 A CB -0.645 18.244 19.000 -0.185 0.000 0.815 112 A HN 0.593 nan 8.150 nan 0.000 0.443 113 Y N -2.324 117.740 120.300 -0.393 0.000 2.397 113 Y HA 0.169 4.721 4.550 0.003 0.000 0.292 113 Y C 0.278 175.576 175.900 -1.003 0.000 1.115 113 Y CA 0.765 58.420 58.100 -0.742 0.000 1.208 113 Y CB 0.202 38.084 38.460 -0.963 0.000 1.046 113 Y HN 0.263 nan 8.280 nan 0.000 0.552 114 F N 0.174 120.134 119.950 0.017 0.000 2.564 114 F HA 0.330 4.859 4.527 0.003 0.000 0.329 114 F C -1.894 173.940 175.800 0.056 0.000 1.458 114 F CA -2.073 55.941 58.000 0.022 0.000 1.117 114 F CB 0.728 39.734 39.000 0.011 0.000 1.383 114 F HN -0.135 nan 8.300 nan 0.000 0.571 115 P HA -0.221 nan 4.420 nan 0.000 0.215 115 P C 1.562 178.956 177.300 0.158 0.000 1.153 115 P CA 1.700 64.875 63.100 0.125 0.000 0.853 115 P CB 0.345 32.070 31.700 0.042 0.000 0.788 116 A N 0.060 122.962 122.820 0.137 0.000 1.968 116 A HA -0.141 4.181 4.320 0.004 0.000 0.217 116 A C 2.074 179.738 177.584 0.133 0.000 1.169 116 A CA 1.459 53.565 52.037 0.115 0.000 0.638 116 A CB -0.969 18.084 19.000 0.088 0.000 0.812 116 A HN 0.127 nan 8.150 nan 0.000 0.446 117 E N -1.347 118.962 120.200 0.182 0.000 2.230 117 E HA 0.046 4.398 4.350 0.004 0.000 0.192 117 E C 0.291 177.019 176.600 0.213 0.000 0.987 117 E CA 0.244 56.742 56.400 0.163 0.000 0.841 117 E CB -0.121 29.660 29.700 0.135 0.000 0.783 117 E HN 0.508 nan 8.360 nan 0.000 0.481 118 F N 2.802 122.808 119.950 0.094 0.000 2.669 118 F HA 0.104 4.633 4.527 0.002 0.000 0.353 118 F C 0.318 176.177 175.800 0.097 0.000 1.192 118 F CA -0.591 57.462 58.000 0.089 0.000 1.317 118 F CB -0.776 38.273 39.000 0.082 0.000 1.652 118 F HN -0.190 nan 8.300 nan 0.000 0.608 119 T N 0.657 115.185 114.554 -0.044 0.000 2.802 119 T HA 0.154 4.506 4.350 0.004 0.000 0.305 119 T C -1.478 173.122 174.700 -0.167 0.000 1.053 119 T CA -1.374 60.690 62.100 -0.061 0.000 1.058 119 T CB 0.999 69.851 68.868 -0.027 0.000 0.988 119 T HN 0.123 nan 8.240 nan 0.000 0.539 120 P HA -0.140 nan 4.420 nan 0.000 0.216 120 P C 1.502 178.725 177.300 -0.129 0.000 1.150 120 P CA 1.411 64.450 63.100 -0.101 0.000 0.843 120 P CB 0.044 31.707 31.700 -0.062 0.000 0.787 121 E N -0.338 119.807 120.200 -0.092 0.000 2.072 121 E HA -0.161 4.191 4.350 0.004 0.000 0.191 121 E C 1.877 178.434 176.600 -0.071 0.000 0.985 121 E CA 1.259 57.618 56.400 -0.068 0.000 0.801 121 E CB -0.975 28.702 29.700 -0.039 0.000 0.750 121 E HN 0.009 nan 8.360 nan 0.000 0.452 122 I N 1.045 121.551 120.570 -0.108 0.000 2.202 122 I HA -0.234 3.938 4.170 0.004 0.000 0.242 122 I C 2.499 178.525 176.117 -0.152 0.000 1.091 122 I CA 1.957 63.200 61.300 -0.093 0.000 1.368 122 I CB -1.662 36.293 38.000 -0.075 0.000 1.058 122 I HN 0.430 nan 8.210 nan 0.000 0.410 123 H N 0.715 119.397 119.070 -0.648 0.000 2.319 123 H HA -0.252 4.305 4.556 0.003 0.000 0.297 123 H C 2.330 177.587 175.328 -0.119 0.000 1.097 123 H CA 1.809 57.469 56.048 -0.645 0.000 1.285 123 H CB 0.126 29.441 29.762 -0.745 0.000 1.368 123 H HN 0.163 nan 8.280 nan 0.000 0.495 124 L N 0.563 121.767 121.223 -0.032 0.000 2.012 124 L HA -0.174 4.168 4.340 0.004 0.000 0.210 124 L C 2.390 179.310 176.870 0.083 0.000 1.073 124 L CA 2.031 56.861 54.840 -0.016 0.000 0.748 124 L CB -0.852 41.172 42.059 -0.059 0.000 0.891 124 L HN 0.197 nan 8.230 nan 0.000 0.431 125 S N -1.113 114.638 115.700 0.084 0.000 2.368 125 S HA -0.136 4.336 4.470 0.004 0.000 0.224 125 S C 1.969 176.703 174.600 0.224 0.000 1.029 125 S CA 1.334 59.606 58.200 0.120 0.000 0.988 125 S CB -0.451 62.798 63.200 0.081 0.000 0.838 125 S HN 0.356 nan 8.310 nan 0.000 0.462 126 V N 2.049 122.143 119.914 0.300 0.000 2.343 126 V HA -0.194 3.928 4.120 0.004 0.000 0.247 126 V C 2.260 178.599 176.094 0.409 0.000 1.051 126 V CA 2.071 64.652 62.300 0.469 0.000 1.036 126 V CB -0.704 31.481 31.823 0.604 0.000 0.654 126 V HN 0.423 nan 8.190 nan 0.000 0.451 127 D N 0.053 120.661 120.400 0.346 0.000 2.117 127 D HA -0.181 4.462 4.640 0.004 0.000 0.197 127 D C 2.221 178.631 176.300 0.185 0.000 0.987 127 D CA 1.408 55.568 54.000 0.267 0.000 0.829 127 D CB -0.095 40.866 40.800 0.267 0.000 0.961 127 D HN 0.361 nan 8.370 nan 0.000 0.460 128 K N -0.808 119.698 120.400 0.178 0.000 2.063 128 K HA -0.141 4.181 4.320 0.004 0.000 0.208 128 K C 2.062 178.769 176.600 0.178 0.000 1.048 128 K CA 1.028 57.403 56.287 0.147 0.000 0.928 128 K CB -0.363 32.213 32.500 0.126 0.000 0.713 128 K HN 0.198 nan 8.250 nan 0.000 0.442 129 F N 1.910 121.898 119.950 0.062 0.000 2.075 129 F HA -0.151 4.378 4.527 0.004 0.000 0.297 129 F C 1.665 177.474 175.800 0.016 0.000 1.113 129 F CA 1.395 59.408 58.000 0.022 0.000 1.218 129 F CB -0.431 38.566 39.000 -0.003 0.000 0.984 129 F HN -0.118 nan 8.300 nan 0.000 0.472 130 L N -0.068 121.014 121.223 -0.234 0.000 2.141 130 L HA -0.174 4.168 4.340 0.004 0.000 0.209 130 L C 2.551 179.307 176.870 -0.191 0.000 1.094 130 L CA 0.687 55.311 54.840 -0.359 0.000 0.763 130 L CB -0.769 41.221 42.059 -0.115 0.000 0.908 130 L HN 0.179 nan 8.230 nan 0.000 0.437 131 Q N -0.068 119.698 119.800 -0.057 0.000 2.079 131 Q HA -0.199 4.143 4.340 0.004 0.000 0.200 131 Q C 2.168 178.143 176.000 -0.042 0.000 0.974 131 Q CA 1.355 57.146 55.803 -0.019 0.000 0.840 131 Q CB -0.271 28.490 28.738 0.038 0.000 0.898 131 Q HN 0.558 nan 8.270 nan 0.000 0.430 132 Q N 0.149 119.930 119.800 -0.033 0.000 2.119 132 Q HA -0.071 4.271 4.340 0.004 0.000 0.201 132 Q C 2.246 178.121 176.000 -0.209 0.000 0.972 132 Q CA 0.647 56.441 55.803 -0.014 0.000 0.847 132 Q CB -0.137 28.661 28.738 0.099 0.000 0.903 132 Q HN 0.338 nan 8.270 nan 0.000 0.433 133 L N 0.243 121.283 121.223 -0.304 0.000 2.012 133 L HA -0.213 4.129 4.340 0.004 0.000 0.210 133 L C 2.316 178.943 176.870 -0.404 0.000 1.073 133 L CA 1.370 55.968 54.840 -0.402 0.000 0.748 133 L CB -0.365 41.361 42.059 -0.555 0.000 0.891 133 L HN 0.162 nan 8.230 nan 0.000 0.431 134 A N -0.251 122.390 122.820 -0.298 0.000 1.902 134 A HA -0.207 4.115 4.320 0.004 0.000 0.217 134 A C 2.153 179.633 177.584 -0.174 0.000 1.181 134 A CA 1.707 53.613 52.037 -0.219 0.000 0.623 134 A CB -0.788 18.198 19.000 -0.025 0.000 0.818 134 A HN 0.491 nan 8.150 nan 0.000 0.443 135 L N -0.949 120.179 121.223 -0.158 0.000 2.093 135 L HA -0.168 4.174 4.340 0.004 0.000 0.208 135 L C 3.083 179.727 176.870 -0.377 0.000 1.085 135 L CA 0.923 55.702 54.840 -0.102 0.000 0.755 135 L CB -0.539 41.581 42.059 0.101 0.000 0.904 135 L HN 0.448 nan 8.230 nan 0.000 0.435 136 A N -0.159 122.136 122.820 -0.876 0.000 1.933 136 A HA -0.211 4.111 4.320 0.004 0.000 0.218 136 A C 2.167 179.462 177.584 -0.482 0.000 1.175 136 A CA 1.437 52.795 52.037 -1.132 0.000 0.628 136 A CB -0.579 17.790 19.000 -1.052 0.000 0.814 136 A HN 0.300 nan 8.150 nan 0.000 0.444 137 L N -0.724 120.225 121.223 -0.457 0.000 2.201 137 L HA 0.065 4.407 4.340 0.004 0.000 0.212 137 L C 2.481 179.334 176.870 -0.027 0.000 1.105 137 L CA 1.632 56.207 54.840 -0.442 0.000 0.775 137 L CB -0.506 40.898 42.059 -1.092 0.000 0.913 137 L HN 0.344 nan 8.230 nan 0.000 0.440 138 A N -1.624 121.224 122.820 0.047 0.000 2.218 138 A HA -0.039 4.283 4.320 0.004 0.000 0.209 138 A C 2.059 179.812 177.584 0.282 0.000 1.168 138 A CA 0.764 52.906 52.037 0.175 0.000 0.804 138 A CB -0.319 18.698 19.000 0.028 0.000 0.834 138 A HN 0.400 nan 8.150 nan 0.000 0.482 139 E N 0.907 121.228 120.200 0.203 0.000 2.110 139 E HA -0.122 4.230 4.350 0.004 0.000 0.193 139 E C 1.121 177.854 176.600 0.221 0.000 0.988 139 E CA 1.195 57.740 56.400 0.241 0.000 0.804 139 E CB 0.001 29.882 29.700 0.301 0.000 0.745 139 E HN 0.244 nan 8.360 nan 0.000 0.458 140 K N 0.131 120.656 120.400 0.207 0.000 2.446 140 K HA 0.079 4.401 4.320 0.004 0.000 0.203 140 K C -0.622 176.023 176.600 0.076 0.000 1.027 140 K CA -0.162 56.192 56.287 0.111 0.000 1.166 140 K CB -0.264 32.256 32.500 0.034 0.000 0.869 140 K HN 0.220 nan 8.250 nan 0.000 0.504 141 Y N 1.521 121.859 120.300 0.062 0.000 2.309 141 Y HA 0.118 4.670 4.550 0.004 0.000 0.327 141 Y C 0.795 176.719 175.900 0.041 0.000 1.172 141 Y CA 0.051 58.184 58.100 0.054 0.000 1.280 141 Y CB 0.687 39.184 38.460 0.061 0.000 1.234 141 Y HN 0.090 nan 8.280 nan 0.000 0.512 142 R N 0.000 120.587 120.500 0.146 0.000 2.786 142 R HA 0.000 4.342 4.340 0.004 0.000 0.208 142 R CA 0.000 56.159 56.100 0.098 0.000 0.921 142 R CB 0.000 30.367 30.300 0.112 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535