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 2ux6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAMVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HPFMVGVVQV GDAPANLEAV DATA SEQUENCE KGAKNPKKAQ ERLDAALAAL GN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.399 177.584 -0.308 0.000 1.274 1 A CA 0.000 51.901 52.037 -0.227 0.000 0.836 1 A CB 0.000 18.825 19.000 -0.291 0.000 0.831 2 D N 0.400 120.514 120.400 -0.476 0.000 2.350 2 D HA 0.777 5.418 4.640 0.000 0.000 0.245 2 D C -1.124 174.787 176.300 -0.647 0.000 1.036 2 D CA 0.354 54.133 54.000 -0.368 0.000 0.848 2 D CB 1.496 42.174 40.800 -0.202 0.000 1.307 2 D HN 0.293 nan 8.370 nan 0.000 0.469 3 F N 0.101 119.991 119.950 -0.100 0.000 2.593 3 F HA 0.375 4.902 4.527 0.000 0.000 0.320 3 F C 0.529 176.227 175.800 -0.170 0.000 1.060 3 F CA -0.901 57.027 58.000 -0.120 0.000 0.940 3 F CB 1.938 40.853 39.000 -0.143 0.000 1.268 3 F HN 0.001 nan 8.300 nan 0.000 0.475 4 E N 0.724 120.948 120.200 0.040 0.000 2.238 4 E HA 0.659 5.009 4.350 0.000 0.000 0.267 4 E C -1.549 174.969 176.600 -0.137 0.000 0.887 4 E CA -0.923 55.404 56.400 -0.122 0.000 0.769 4 E CB 2.954 32.601 29.700 -0.088 0.000 1.187 4 E HN 0.236 nan 8.360 nan 0.000 0.416 5 V N 3.553 123.291 119.914 -0.294 0.000 2.444 5 V HA 0.219 4.339 4.120 0.000 0.000 0.294 5 V C -0.524 175.530 176.094 -0.068 0.000 1.022 5 V CA -0.762 61.470 62.300 -0.113 0.000 0.850 5 V CB 1.299 33.025 31.823 -0.161 0.000 0.992 5 V HN 0.658 nan 8.190 nan 0.000 0.426 6 H N 5.099 124.255 119.070 0.143 0.000 2.467 6 H HA 0.530 5.086 4.556 0.000 0.000 0.331 6 H C -0.512 174.886 175.328 0.116 0.000 1.120 6 H CA -0.483 55.642 56.048 0.129 0.000 1.270 6 H CB 1.826 31.628 29.762 0.067 0.000 1.466 6 H HN 0.478 nan 8.280 nan 0.000 0.504 7 M N 4.041 123.718 119.600 0.128 0.000 2.129 7 M HA 0.339 4.819 4.480 0.000 0.000 0.348 7 M C -0.733 175.361 176.300 -0.343 0.000 1.116 7 M CA -0.182 54.981 55.300 -0.229 0.000 1.022 7 M CB 0.989 33.443 32.600 -0.243 0.000 1.599 7 M HN 0.201 nan 8.290 nan 0.000 0.449 8 L N 2.443 123.404 121.223 -0.437 0.000 2.401 8 L HA 0.448 4.788 4.340 0.000 0.000 0.266 8 L C 0.691 177.467 176.870 -0.157 0.000 0.991 8 L CA -0.783 53.941 54.840 -0.192 0.000 0.818 8 L CB 2.114 44.130 42.059 -0.071 0.000 1.321 8 L HN 0.607 nan 8.230 nan 0.000 0.413 9 N N 0.789 119.518 118.700 0.049 0.000 2.244 9 N HA -0.064 4.676 4.740 0.000 0.000 0.183 9 N C -0.015 175.483 175.510 -0.020 0.000 1.016 9 N CA 1.168 54.245 53.050 0.044 0.000 0.866 9 N CB 0.114 38.630 38.487 0.049 0.000 0.980 9 N HN 0.431 nan 8.380 nan 0.000 0.430 10 K N -0.796 119.594 120.400 -0.016 0.000 2.469 10 K HA 0.622 4.943 4.320 0.000 0.000 0.254 10 K C -0.939 175.656 176.600 -0.010 0.000 0.939 10 K CA -0.702 55.577 56.287 -0.013 0.000 0.812 10 K CB 2.087 34.584 32.500 -0.005 0.000 1.301 10 K HN 0.105 nan 8.250 nan 0.000 0.433 11 G N 1.456 110.255 108.800 -0.001 0.000 2.660 11 G HA2 0.203 4.163 3.960 0.000 0.000 0.290 11 G HA3 0.203 4.163 3.960 0.000 0.000 0.290 11 G C -0.662 174.245 174.900 0.011 0.000 1.432 11 G CA -0.671 44.433 45.100 0.006 0.000 0.807 11 G HN 0.473 nan 8.290 nan 0.000 0.485 12 K N -0.140 120.268 120.400 0.013 0.000 2.281 12 K HA -0.001 4.319 4.320 0.000 0.000 0.203 12 K C 1.369 177.978 176.600 0.015 0.000 1.046 12 K CA 1.088 57.382 56.287 0.012 0.000 0.938 12 K CB 0.205 32.712 32.500 0.012 0.000 0.737 12 K HN 0.392 nan 8.250 nan 0.000 0.458 13 D N -0.601 119.811 120.400 0.021 0.000 2.339 13 D HA 0.127 4.767 4.640 0.000 0.000 0.217 13 D C 0.726 177.043 176.300 0.028 0.000 1.050 13 D CA 0.764 54.778 54.000 0.024 0.000 0.856 13 D CB 0.378 41.199 40.800 0.035 0.000 0.922 13 D HN 0.225 nan 8.370 nan 0.000 0.518 14 G N 0.249 109.064 108.800 0.025 0.000 2.451 14 G HA2 0.026 3.986 3.960 0.000 0.000 0.208 14 G HA3 0.026 3.986 3.960 0.000 0.000 0.208 14 G C -0.357 174.559 174.900 0.026 0.000 1.248 14 G CA -0.292 44.826 45.100 0.029 0.000 0.989 14 G HN 0.418 nan 8.290 nan 0.000 0.559 15 A N -0.696 122.145 122.820 0.035 0.000 2.363 15 A HA 0.713 5.033 4.320 0.000 0.000 0.270 15 A C 0.921 178.499 177.584 -0.010 0.000 1.121 15 A CA 1.034 53.073 52.037 0.003 0.000 0.800 15 A CB -0.016 18.981 19.000 -0.004 0.000 1.052 15 A HN 2.102 nan 8.150 nan 0.000 0.493 16 M N 0.404 119.963 119.600 -0.069 0.000 3.724 16 M HA -0.127 4.353 4.480 0.000 0.000 0.163 16 M C -0.388 175.853 176.300 -0.099 0.000 1.462 16 M CA 0.601 55.830 55.300 -0.118 0.000 0.994 16 M CB -3.006 29.474 32.600 -0.200 0.000 1.317 16 M HN 1.419 nan 8.290 nan 0.000 0.455 17 V N -0.942 118.874 119.914 -0.164 0.000 2.962 17 V HA 0.869 4.990 4.120 0.000 0.000 0.313 17 V C -0.133 175.827 176.094 -0.223 0.000 1.099 17 V CA -1.158 61.076 62.300 -0.110 0.000 0.971 17 V CB 2.587 34.410 31.823 0.001 0.000 1.028 17 V HN 0.304 nan 8.190 nan 0.000 0.430 18 F N 1.554 121.534 119.950 0.050 0.000 2.396 18 F HA 0.636 5.163 4.527 0.000 0.000 0.343 18 F C 0.839 176.683 175.800 0.074 0.000 1.104 18 F CA 0.035 58.085 58.000 0.083 0.000 1.161 18 F CB 1.082 40.169 39.000 0.145 0.000 1.146 18 F HN 0.522 nan 8.300 nan 0.000 0.522 19 E N 4.638 124.998 120.200 0.267 0.000 2.255 19 E HA 0.260 4.610 4.350 0.000 0.000 0.256 19 E C -2.634 174.073 176.600 0.178 0.000 0.887 19 E CA -1.993 54.512 56.400 0.176 0.000 0.782 19 E CB 1.922 31.695 29.700 0.120 0.000 1.214 19 E HN 0.226 nan 8.360 nan 0.000 0.417 20 P HA 0.112 nan 4.420 nan 0.000 0.272 20 P C 0.052 177.424 177.300 0.120 0.000 1.230 20 P CA -0.155 62.998 63.100 0.088 0.000 0.788 20 P CB 1.095 32.813 31.700 0.029 0.000 0.949 21 A N 1.319 124.208 122.820 0.115 0.000 2.238 21 A HA 0.178 4.498 4.320 0.000 0.000 0.210 21 A C 0.841 178.456 177.584 0.052 0.000 1.179 21 A CA 0.533 52.654 52.037 0.140 0.000 0.827 21 A CB -0.485 18.610 19.000 0.159 0.000 0.856 21 A HN 0.643 nan 8.150 nan 0.000 0.488 22 S N -0.752 114.953 115.700 0.008 0.000 2.538 22 S HA 0.731 5.201 4.470 0.000 0.000 0.288 22 S C -1.201 173.338 174.600 -0.102 0.000 1.108 22 S CA -0.663 57.512 58.200 -0.041 0.000 0.971 22 S CB 1.685 64.868 63.200 -0.029 0.000 1.041 22 S HN 0.616 nan 8.310 nan 0.000 0.483 23 L N 1.731 122.851 121.223 -0.172 0.000 2.505 23 L HA 0.615 4.955 4.340 0.000 0.000 0.266 23 L C -1.030 175.642 176.870 -0.330 0.000 0.954 23 L CA -0.369 54.293 54.840 -0.296 0.000 0.852 23 L CB 2.047 43.870 42.059 -0.394 0.000 1.282 23 L HN 0.932 nan 8.230 nan 0.000 0.403 24 K N 4.680 124.883 120.400 -0.328 0.000 2.240 24 K HA 0.751 5.072 4.320 0.000 0.000 0.271 24 K C -1.051 175.335 176.600 -0.358 0.000 1.018 24 K CA -0.603 55.526 56.287 -0.264 0.000 0.874 24 K CB 1.237 33.646 32.500 -0.152 0.000 1.098 24 K HN 0.580 nan 8.250 nan 0.000 0.458 25 V N 0.365 120.102 119.914 -0.295 0.000 3.074 25 V HA 0.870 4.991 4.120 0.000 0.000 0.314 25 V C -0.580 175.486 176.094 -0.047 0.000 1.117 25 V CA -1.063 61.105 62.300 -0.220 0.000 1.014 25 V CB 1.495 33.155 31.823 -0.273 0.000 1.057 25 V HN 0.819 nan 8.190 nan 0.000 0.438 26 A N 2.171 125.022 122.820 0.051 0.000 2.279 26 A HA 0.889 5.209 4.320 0.000 0.000 0.303 26 A C -2.603 175.026 177.584 0.076 0.000 1.108 26 A CA -1.948 50.125 52.037 0.061 0.000 0.830 26 A CB 0.104 19.147 19.000 0.072 0.000 1.106 26 A HN 0.823 nan 8.150 nan 0.000 0.493 27 P HA 0.235 nan 4.420 nan 0.000 0.262 27 P C 0.969 178.317 177.300 0.081 0.000 1.182 27 P CA 2.026 65.180 63.100 0.089 0.000 0.761 27 P CB 0.568 32.314 31.700 0.076 0.000 0.795 28 G N 1.764 110.618 108.800 0.091 0.000 2.195 28 G HA2 -0.192 3.769 3.960 0.000 0.000 0.246 28 G HA3 -0.192 3.769 3.960 0.000 0.000 0.246 28 G C 0.072 175.018 174.900 0.077 0.000 0.984 28 G CA -0.242 44.898 45.100 0.067 0.000 0.633 28 G HN 0.487 nan 8.290 nan 0.000 0.525 29 D N 1.046 121.518 120.400 0.119 0.000 2.360 29 D HA 0.547 5.187 4.640 0.000 0.000 0.242 29 D C 1.052 177.463 176.300 0.186 0.000 1.184 29 D CA 1.154 55.247 54.000 0.154 0.000 0.930 29 D CB 1.126 42.087 40.800 0.267 0.000 1.161 29 D HN 0.533 nan 8.370 nan 0.000 0.447 30 T N -2.829 111.824 114.554 0.164 0.000 2.908 30 T HA 0.673 5.023 4.350 0.000 0.000 0.290 30 T C -0.648 174.157 174.700 0.175 0.000 1.034 30 T CA -0.815 61.373 62.100 0.146 0.000 1.010 30 T CB 1.229 70.105 68.868 0.014 0.000 1.068 30 T HN 0.035 nan 8.240 nan 0.000 0.481 31 V N 2.173 122.176 119.914 0.149 0.000 2.531 31 V HA 0.556 4.676 4.120 0.000 0.000 0.301 31 V C -0.069 175.911 176.094 -0.189 0.000 1.034 31 V CA -0.773 61.493 62.300 -0.057 0.000 0.865 31 V CB 2.060 33.756 31.823 -0.212 0.000 0.995 31 V HN 1.151 nan 8.190 nan 0.000 0.424 32 T N 5.231 119.635 114.554 -0.250 0.000 2.758 32 T HA 0.598 4.948 4.350 0.000 0.000 0.285 32 T C -0.549 173.969 174.700 -0.305 0.000 0.981 32 T CA -0.075 61.913 62.100 -0.186 0.000 0.965 32 T CB 0.411 69.217 68.868 -0.104 0.000 0.927 32 T HN 0.293 nan 8.240 nan 0.000 0.448 33 F N 3.299 123.286 119.950 0.063 0.000 2.411 33 F HA 0.501 5.028 4.527 0.000 0.000 0.355 33 F C 0.473 176.312 175.800 0.065 0.000 1.117 33 F CA -0.880 57.179 58.000 0.098 0.000 1.139 33 F CB 0.429 39.560 39.000 0.219 0.000 1.120 33 F HN 0.341 nan 8.300 nan 0.000 0.493 34 I N 5.713 126.332 120.570 0.082 0.000 2.410 34 I HA 0.302 4.472 4.170 0.000 0.000 0.286 34 I C -2.539 173.659 176.117 0.136 0.000 1.009 34 I CA -2.352 58.969 61.300 0.034 0.000 1.111 34 I CB 1.961 39.851 38.000 -0.183 0.000 1.262 34 I HN 0.270 nan 8.210 nan 0.000 0.443 35 P HA 0.115 nan 4.420 nan 0.000 0.271 35 P C 0.324 177.744 177.300 0.199 0.000 1.233 35 P CA 0.125 63.342 63.100 0.194 0.000 0.764 35 P CB 0.825 32.640 31.700 0.191 0.000 0.825 36 T N 0.455 115.128 114.554 0.199 0.000 2.976 36 T HA 0.048 4.398 4.350 0.000 0.000 0.257 36 T C 0.440 175.217 174.700 0.128 0.000 1.051 36 T CA 1.018 63.214 62.100 0.160 0.000 1.141 36 T CB -0.053 68.884 68.868 0.115 0.000 0.881 36 T HN 0.383 nan 8.240 nan 0.000 0.461 37 D N 1.083 121.583 120.400 0.167 0.000 2.340 37 D HA 0.379 5.019 4.640 0.000 0.000 0.240 37 D C -0.313 176.124 176.300 0.228 0.000 1.001 37 D CA -0.541 53.567 54.000 0.179 0.000 0.888 37 D CB 1.542 42.463 40.800 0.201 0.000 1.310 37 D HN 0.075 nan 8.370 nan 0.000 0.474 38 K N -0.257 120.212 120.400 0.116 0.000 2.258 38 K HA 0.420 4.740 4.320 0.000 0.000 0.264 38 K C 0.866 177.431 176.600 -0.060 0.000 1.007 38 K CA 0.054 56.376 56.287 0.057 0.000 0.941 38 K CB 0.710 33.225 32.500 0.025 0.000 0.966 38 K HN 0.683 nan 8.250 nan 0.000 0.480 39 G N 1.553 110.297 108.800 -0.092 0.000 2.148 39 G HA2 -0.154 3.806 3.960 0.000 0.000 0.203 39 G HA3 -0.154 3.806 3.960 0.000 0.000 0.203 39 G C -0.335 174.376 174.900 -0.316 0.000 0.993 39 G CA -0.516 44.462 45.100 -0.205 0.000 0.661 39 G HN 0.671 nan 8.290 nan 0.000 0.518 40 H N 0.326 119.425 119.070 0.047 0.000 2.670 40 H HA 0.674 5.230 4.556 0.000 0.000 0.361 40 H C 0.331 175.663 175.328 0.007 0.000 1.169 40 H CA 0.067 56.127 56.048 0.021 0.000 1.198 40 H CB 2.098 31.884 29.762 0.040 0.000 1.700 40 H HN 0.487 nan 8.280 nan 0.000 0.542 41 N N -0.139 118.641 118.700 0.134 0.000 3.278 41 N HA 0.388 5.128 4.740 0.000 0.000 0.307 41 N C -1.559 174.038 175.510 0.145 0.000 1.551 41 N CA -0.711 52.392 53.050 0.087 0.000 0.794 41 N CB 1.923 40.404 38.487 -0.010 0.000 1.770 41 N HN 0.364 nan 8.380 nan 0.000 0.612 42 V N -0.562 119.369 119.914 0.028 0.000 2.841 42 V HA 0.676 4.797 4.120 0.000 0.000 0.310 42 V C -1.555 174.476 176.094 -0.106 0.000 1.090 42 V CA -0.400 61.891 62.300 -0.015 0.000 0.930 42 V CB 1.610 33.215 31.823 -0.364 0.000 1.014 42 V HN 1.030 nan 8.190 nan 0.000 0.425 43 E N 2.603 122.736 120.200 -0.111 0.000 2.392 43 E HA 0.566 4.917 4.350 0.000 0.000 0.279 43 E C -0.980 175.415 176.600 -0.342 0.000 0.964 43 E CA -0.839 55.435 56.400 -0.209 0.000 0.777 43 E CB 1.918 31.532 29.700 -0.144 0.000 1.249 43 E HN 0.674 nan 8.360 nan 0.000 0.449 44 T N 0.155 114.349 114.554 -0.600 0.000 2.918 44 T HA 0.380 4.730 4.350 0.000 0.000 0.302 44 T C 0.634 175.194 174.700 -0.232 0.000 1.045 44 T CA -0.544 61.263 62.100 -0.489 0.000 1.114 44 T CB 0.201 68.711 68.868 -0.596 0.000 0.965 44 T HN 0.411 nan 8.240 nan 0.000 0.540 45 I N 2.014 122.498 120.570 -0.143 0.000 2.441 45 I HA 0.216 4.386 4.170 0.000 0.000 0.287 45 I C 1.025 177.094 176.117 -0.079 0.000 1.049 45 I CA -0.808 60.444 61.300 -0.081 0.000 1.381 45 I CB 0.878 38.855 38.000 -0.037 0.000 1.409 45 I HN 0.694 nan 8.210 nan 0.000 0.523 46 K N 5.030 125.392 120.400 -0.063 0.000 2.511 46 K HA -0.016 4.304 4.320 0.000 0.000 0.280 46 K C 1.057 177.628 176.600 -0.047 0.000 1.008 46 K CA 1.122 57.377 56.287 -0.054 0.000 1.050 46 K CB 0.123 32.599 32.500 -0.039 0.000 0.889 46 K HN 0.968 nan 8.250 nan 0.000 0.484 47 G N 3.833 112.602 108.800 -0.052 0.000 2.179 47 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 47 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 47 G C 0.466 175.331 174.900 -0.059 0.000 0.977 47 G CA 0.516 45.587 45.100 -0.048 0.000 0.641 47 G HN 0.636 nan 8.290 nan 0.000 0.533 48 M N 0.669 120.228 119.600 -0.069 0.000 2.673 48 M HA 0.420 4.900 4.480 0.000 0.000 0.334 48 M C 0.616 176.846 176.300 -0.117 0.000 1.211 48 M CA 0.166 55.422 55.300 -0.073 0.000 0.962 48 M CB 0.121 32.694 32.600 -0.045 0.000 1.343 48 M HN 0.499 nan 8.290 nan 0.000 0.511 49 I N -3.250 117.222 120.570 -0.163 0.000 2.934 49 I HA 0.736 4.907 4.170 0.000 0.000 0.306 49 I C -2.885 173.049 176.117 -0.305 0.000 1.110 49 I CA -2.603 58.503 61.300 -0.323 0.000 1.019 49 I CB 1.773 39.638 38.000 -0.226 0.000 1.227 49 I HN -0.179 nan 8.210 nan 0.000 0.434 50 P HA 0.159 nan 4.420 nan 0.000 0.272 50 P C -0.310 176.918 177.300 -0.120 0.000 1.230 50 P CA -0.005 62.953 63.100 -0.237 0.000 0.788 50 P CB 0.556 32.117 31.700 -0.232 0.000 0.949 51 D N 1.381 121.742 120.400 -0.066 0.000 2.154 51 D HA -0.142 4.498 4.640 0.000 0.000 0.190 51 D C 1.790 178.085 176.300 -0.008 0.000 1.003 51 D CA 2.042 56.023 54.000 -0.031 0.000 0.849 51 D CB -0.752 40.038 40.800 -0.018 0.000 0.942 51 D HN 0.569 nan 8.370 nan 0.000 0.446 52 G N -0.945 107.861 108.800 0.010 0.000 3.448 52 G HA2 0.432 4.392 3.960 0.000 0.000 0.261 52 G HA3 0.432 4.392 3.960 0.000 0.000 0.261 52 G C 0.036 174.977 174.900 0.068 0.000 1.173 52 G CA 0.314 45.436 45.100 0.036 0.000 0.835 52 G HN 0.390 nan 8.290 nan 0.000 0.534 53 A N 0.013 122.873 122.820 0.067 0.000 2.306 53 A HA 0.758 5.078 4.320 0.000 0.000 0.330 53 A C -0.209 177.438 177.584 0.105 0.000 1.146 53 A CA -0.581 51.539 52.037 0.140 0.000 0.827 53 A CB 1.395 20.501 19.000 0.178 0.000 1.178 53 A HN 0.146 nan 8.150 nan 0.000 0.490 54 E N 0.557 120.842 120.200 0.143 0.000 2.214 54 E HA 0.534 4.884 4.350 0.000 0.000 0.274 54 E C 0.177 176.867 176.600 0.150 0.000 0.977 54 E CA -0.347 56.123 56.400 0.117 0.000 0.827 54 E CB 1.919 31.685 29.700 0.110 0.000 1.130 54 E HN 0.768 nan 8.360 nan 0.000 0.394 55 A N 2.335 125.194 122.820 0.065 0.000 2.386 55 A HA 0.515 4.835 4.320 0.000 0.000 0.246 55 A C -0.376 177.264 177.584 0.094 0.000 1.089 55 A CA -0.019 52.001 52.037 -0.028 0.000 0.790 55 A CB -0.091 18.872 19.000 -0.060 0.000 1.042 55 A HN 0.508 nan 8.150 nan 0.000 0.497 56 F N -1.779 118.198 119.950 0.044 0.000 2.668 56 F HA 0.810 5.337 4.527 0.000 0.000 0.309 56 F C -0.813 174.961 175.800 -0.044 0.000 1.117 56 F CA -1.130 56.904 58.000 0.058 0.000 0.951 56 F CB 1.706 40.810 39.000 0.174 0.000 1.323 56 F HN 0.618 nan 8.300 nan 0.000 0.451 57 K N 1.615 122.099 120.400 0.140 0.000 2.535 57 K HA 0.601 4.921 4.320 0.000 0.000 0.251 57 K C -1.286 175.085 176.600 -0.381 0.000 0.942 57 K CA -0.495 55.728 56.287 -0.106 0.000 0.798 57 K CB 2.192 34.647 32.500 -0.074 0.000 1.267 57 K HN 1.070 nan 8.250 nan 0.000 0.434 58 S N 2.446 117.799 115.700 -0.578 0.000 2.722 58 S HA 0.510 4.981 4.470 0.000 0.000 0.292 58 S C -0.390 174.081 174.600 -0.215 0.000 1.135 58 S CA -0.862 56.957 58.200 -0.635 0.000 1.003 58 S CB 1.387 64.139 63.200 -0.748 0.000 1.067 58 S HN 0.560 nan 8.310 nan 0.000 0.546 59 K N 0.551 120.892 120.400 -0.098 0.000 2.118 59 K HA 0.378 4.699 4.320 0.000 0.000 0.264 59 K C -0.112 176.482 176.600 -0.010 0.000 1.000 59 K CA -0.787 55.481 56.287 -0.032 0.000 0.929 59 K CB 0.417 32.923 32.500 0.010 0.000 1.021 59 K HN 0.498 nan 8.250 nan 0.000 0.463 60 I N 3.689 124.252 120.570 -0.011 0.000 2.826 60 I HA -0.207 3.963 4.170 0.000 0.000 0.295 60 I C 0.588 176.724 176.117 0.033 0.000 1.213 60 I CA 0.931 62.232 61.300 0.002 0.000 1.436 60 I CB -0.576 37.407 38.000 -0.027 0.000 1.348 60 I HN 0.780 nan 8.210 nan 0.000 0.570 61 N N 2.577 121.318 118.700 0.068 0.000 2.936 61 N HA -0.221 4.519 4.740 0.000 0.000 0.236 61 N C 0.429 176.000 175.510 0.102 0.000 0.930 61 N CA 1.093 54.197 53.050 0.089 0.000 0.966 61 N CB -0.938 37.587 38.487 0.063 0.000 1.090 61 N HN 0.796 nan 8.380 nan 0.000 0.592 62 E N 1.137 121.400 120.200 0.105 0.000 2.338 62 E HA 0.136 4.486 4.350 0.000 0.000 0.272 62 E C -0.404 176.308 176.600 0.186 0.000 1.029 62 E CA -0.437 56.044 56.400 0.135 0.000 0.872 62 E CB 0.455 30.240 29.700 0.142 0.000 1.015 62 E HN 0.059 nan 8.360 nan 0.000 0.417 63 N N 3.449 122.250 118.700 0.169 0.000 2.442 63 N HA 0.075 4.815 4.740 0.000 0.000 0.265 63 N C -1.418 174.233 175.510 0.234 0.000 1.138 63 N CA 0.232 53.388 53.050 0.176 0.000 0.956 63 N CB 0.462 39.011 38.487 0.103 0.000 1.067 63 N HN 0.418 nan 8.380 nan 0.000 0.474 64 Y N 1.283 121.654 120.300 0.119 0.000 2.329 64 Y HA 0.258 4.809 4.550 0.000 0.000 0.328 64 Y C -0.456 175.513 175.900 0.115 0.000 0.992 64 Y CA -0.894 57.271 58.100 0.108 0.000 1.151 64 Y CB 1.158 39.697 38.460 0.132 0.000 1.150 64 Y HN 0.314 nan 8.280 nan 0.000 0.450 65 K N 5.211 125.413 120.400 -0.330 0.000 2.182 65 K HA 0.789 5.109 4.320 0.000 0.000 0.262 65 K C -1.902 174.436 176.600 -0.437 0.000 0.957 65 K CA -0.629 55.505 56.287 -0.255 0.000 0.842 65 K CB 1.222 33.603 32.500 -0.198 0.000 1.099 65 K HN 0.514 nan 8.250 nan 0.000 0.438 66 V N 2.666 122.397 119.914 -0.304 0.000 2.709 66 V HA 0.310 4.430 4.120 0.000 0.000 0.308 66 V C -0.618 175.247 176.094 -0.382 0.000 1.062 66 V CA -0.861 61.133 62.300 -0.511 0.000 0.901 66 V CB 2.224 33.528 31.823 -0.865 0.000 1.003 66 V HN 0.859 nan 8.190 nan 0.000 0.425 67 T N 4.858 119.174 114.554 -0.397 0.000 2.767 67 T HA 0.617 4.967 4.350 0.000 0.000 0.284 67 T C -0.725 173.769 174.700 -0.343 0.000 0.973 67 T CA 0.081 62.053 62.100 -0.214 0.000 0.996 67 T CB 0.281 69.071 68.868 -0.129 0.000 0.927 67 T HN 0.321 nan 8.240 nan 0.000 0.456 68 F N 2.363 122.256 119.950 -0.095 0.000 2.388 68 F HA 0.358 4.885 4.527 0.000 0.000 0.358 68 F C 1.605 177.392 175.800 -0.022 0.000 1.122 68 F CA -0.760 57.165 58.000 -0.126 0.000 1.056 68 F CB 1.654 40.480 39.000 -0.289 0.000 1.155 68 F HN 0.683 nan 8.300 nan 0.000 0.461 69 T N -0.671 113.986 114.554 0.171 0.000 3.019 69 T HA 0.405 4.755 4.350 0.000 0.000 0.247 69 T C 0.812 175.624 174.700 0.186 0.000 0.992 69 T CA 0.161 62.350 62.100 0.148 0.000 1.036 69 T CB -0.051 68.870 68.868 0.090 0.000 1.063 69 T HN 0.463 nan 8.240 nan 0.000 0.476 70 A N 4.447 127.418 122.820 0.252 0.000 2.450 70 A HA 0.585 4.905 4.320 0.000 0.000 0.255 70 A C -2.348 175.401 177.584 0.275 0.000 1.096 70 A CA -1.423 50.751 52.037 0.227 0.000 0.778 70 A CB -0.182 18.940 19.000 0.202 0.000 1.031 70 A HN 0.360 nan 8.150 nan 0.000 0.494 71 P HA 0.493 nan 4.420 nan 0.000 0.275 71 P C 0.445 177.813 177.300 0.115 0.000 1.228 71 P CA 0.864 64.052 63.100 0.147 0.000 0.786 71 P CB 1.248 32.998 31.700 0.084 0.000 0.927 72 G N 0.600 109.477 108.800 0.128 0.000 2.325 72 G HA2 0.219 4.179 3.960 0.000 0.000 0.285 72 G HA3 0.219 4.179 3.960 0.000 0.000 0.285 72 G C -0.995 173.959 174.900 0.090 0.000 1.303 72 G CA -0.239 44.886 45.100 0.041 0.000 0.970 72 G HN 0.560 nan 8.290 nan 0.000 0.490 73 V N -2.499 117.413 119.914 -0.004 0.000 2.612 73 V HA 0.857 4.977 4.120 0.000 0.000 0.301 73 V C -0.843 175.236 176.094 -0.025 0.000 1.046 73 V CA -1.190 61.149 62.300 0.065 0.000 0.946 73 V CB 1.460 33.298 31.823 0.026 0.000 1.003 73 V HN 0.943 nan 8.190 nan 0.000 0.459 74 Y N 1.904 122.225 120.300 0.035 0.000 2.363 74 Y HA 0.714 5.264 4.550 0.000 0.000 0.325 74 Y C 0.847 176.763 175.900 0.026 0.000 0.984 74 Y CA -0.380 57.767 58.100 0.078 0.000 1.248 74 Y CB 1.829 40.430 38.460 0.235 0.000 1.116 74 Y HN 1.007 nan 8.280 nan 0.000 0.470 75 G N 2.455 111.309 108.800 0.090 0.000 2.364 75 G HA2 0.496 4.456 3.960 0.000 0.000 0.267 75 G HA3 0.496 4.456 3.960 0.000 0.000 0.267 75 G C -0.502 174.397 174.900 -0.000 0.000 1.233 75 G CA -0.392 44.729 45.100 0.036 0.000 0.885 75 G HN 0.586 nan 8.290 nan 0.000 0.490 76 V N 0.253 120.146 119.914 -0.035 0.000 2.960 76 V HA 0.986 5.106 4.120 0.000 0.000 0.315 76 V C -0.450 175.617 176.094 -0.046 0.000 1.087 76 V CA -1.251 60.973 62.300 -0.126 0.000 0.982 76 V CB 1.871 33.537 31.823 -0.262 0.000 1.039 76 V HN 1.051 nan 8.190 nan 0.000 0.437 77 K N 1.676 122.094 120.400 0.030 0.000 2.509 77 K HA 0.758 5.078 4.320 0.000 0.000 0.266 77 K C -1.431 175.366 176.600 0.327 0.000 0.987 77 K CA -0.624 55.806 56.287 0.239 0.000 0.868 77 K CB 1.890 34.464 32.500 0.123 0.000 1.421 77 K HN 0.890 nan 8.250 nan 0.000 0.444 78 C N 2.194 121.694 119.300 0.333 0.000 2.303 78 C HA 0.353 4.813 4.460 0.000 0.000 0.326 78 C C 1.469 176.487 174.990 0.045 0.000 1.285 78 C CA -0.102 59.024 59.018 0.180 0.000 1.675 78 C CB 0.169 27.968 27.740 0.100 0.000 2.289 78 C HN 0.932 nan 8.230 nan 0.000 0.512 79 T N 5.526 120.067 114.554 -0.022 0.000 2.635 79 T HA -0.087 4.263 4.350 0.000 0.000 0.267 79 T C -0.566 174.054 174.700 -0.134 0.000 1.040 79 T CA 2.333 64.392 62.100 -0.068 0.000 1.156 79 T CB -0.970 67.852 68.868 -0.076 0.000 0.863 79 T HN 0.820 nan 8.240 nan 0.000 0.430 80 P HA -0.001 nan 4.420 nan 0.000 0.233 80 P C -0.393 176.692 177.300 -0.358 0.000 1.167 80 P CA 0.936 63.801 63.100 -0.391 0.000 0.770 80 P CB -0.133 31.191 31.700 -0.626 0.000 0.837 81 H N 0.600 119.638 119.070 -0.054 0.000 2.792 81 H HA 0.222 4.778 4.556 0.000 0.000 0.298 81 H C -1.581 173.699 175.328 -0.080 0.000 1.042 81 H CA -2.170 53.830 56.048 -0.080 0.000 1.300 81 H CB 1.499 31.244 29.762 -0.028 0.000 1.431 81 H HN -0.060 nan 8.280 nan 0.000 0.496 82 P HA -0.186 nan 4.420 nan 0.000 0.218 82 P C 0.565 177.946 177.300 0.134 0.000 1.148 82 P CA 1.161 64.219 63.100 -0.071 0.000 0.822 82 P CB 0.225 31.771 31.700 -0.257 0.000 0.784 83 F N -1.739 118.262 119.950 0.084 0.000 2.727 83 F HA 0.323 4.850 4.527 0.000 0.000 0.302 83 F C 1.480 177.334 175.800 0.091 0.000 1.097 83 F CA -0.782 57.261 58.000 0.072 0.000 1.330 83 F CB -1.109 37.920 39.000 0.047 0.000 1.084 83 F HN -0.094 nan 8.300 nan 0.000 0.578 84 M N 2.541 122.292 119.600 0.252 0.000 2.383 84 M HA 0.425 4.905 4.480 0.000 0.000 0.337 84 M C -0.730 175.779 176.300 0.349 0.000 1.422 84 M CA -0.181 55.228 55.300 0.182 0.000 1.333 84 M CB -0.233 32.398 32.600 0.051 0.000 1.488 84 M HN -0.043 nan 8.290 nan 0.000 0.454 85 V N 1.732 121.897 119.914 0.418 0.000 3.130 85 V HA 1.123 5.244 4.120 0.000 0.000 0.310 85 V C -0.423 175.890 176.094 0.365 0.000 1.158 85 V CA -0.345 62.194 62.300 0.397 0.000 1.029 85 V CB 1.549 33.502 31.823 0.217 0.000 1.057 85 V HN 0.776 nan 8.190 nan 0.000 0.436 86 G N -0.115 108.762 108.800 0.128 0.000 2.600 86 G HA2 0.667 4.627 3.960 0.000 0.000 0.293 86 G HA3 0.667 4.627 3.960 0.000 0.000 0.293 86 G C -1.975 172.921 174.900 -0.007 0.000 1.408 86 G CA -0.414 44.710 45.100 0.041 0.000 0.782 86 G HN 1.341 nan 8.290 nan 0.000 0.482 87 V N 0.003 119.914 119.914 -0.004 0.000 2.623 87 V HA 0.562 4.682 4.120 0.000 0.000 0.304 87 V C -0.393 175.678 176.094 -0.038 0.000 1.054 87 V CA -0.703 61.601 62.300 0.007 0.000 0.882 87 V CB 1.633 33.465 31.823 0.015 0.000 1.002 87 V HN 0.654 nan 8.190 nan 0.000 0.424 88 V N 4.486 124.378 119.914 -0.037 0.000 2.427 88 V HA 0.502 4.622 4.120 0.000 0.000 0.286 88 V C -0.133 175.911 176.094 -0.083 0.000 1.034 88 V CA -0.395 61.772 62.300 -0.221 0.000 0.893 88 V CB 1.588 33.048 31.823 -0.605 0.000 0.982 88 V HN 0.952 nan 8.190 nan 0.000 0.452 89 Q N 3.333 123.054 119.800 -0.132 0.000 2.333 89 Q HA 0.627 4.967 4.340 0.000 0.000 0.267 89 Q C -1.689 174.283 176.000 -0.047 0.000 1.012 89 Q CA -0.535 55.264 55.803 -0.006 0.000 0.824 89 Q CB 2.221 30.945 28.738 -0.022 0.000 1.290 89 Q HN 0.585 nan 8.270 nan 0.000 0.449 90 V N 4.316 124.284 119.914 0.089 0.000 2.350 90 V HA 0.685 4.805 4.120 0.000 0.000 0.276 90 V C 0.654 176.792 176.094 0.074 0.000 1.028 90 V CA 0.594 62.942 62.300 0.080 0.000 0.860 90 V CB 0.374 32.319 31.823 0.204 0.000 0.990 90 V HN 1.073 nan 8.190 nan 0.000 0.453 91 G N 5.204 114.025 108.800 0.035 0.000 2.693 91 G HA2 -0.137 3.824 3.960 0.000 0.000 0.226 91 G HA3 -0.137 3.824 3.960 0.000 0.000 0.226 91 G C -0.816 174.094 174.900 0.017 0.000 1.354 91 G CA -0.270 44.849 45.100 0.031 0.000 0.873 91 G HN 0.643 nan 8.290 nan 0.000 0.562 92 D N 0.280 120.690 120.400 0.016 0.000 2.384 92 D HA 0.636 5.276 4.640 0.000 0.000 0.250 92 D C 0.894 177.201 176.300 0.012 0.000 1.029 92 D CA 0.739 54.745 54.000 0.009 0.000 0.990 92 D CB 1.162 41.966 40.800 0.007 0.000 1.175 92 D HN 1.960 nan 8.370 nan 0.000 0.532 93 A N 0.966 123.790 122.820 0.007 0.000 2.203 93 A HA -0.116 4.204 4.320 0.000 0.000 0.279 93 A C -1.999 175.590 177.584 0.008 0.000 1.396 93 A CA -0.377 51.664 52.037 0.006 0.000 0.747 93 A CB -1.788 17.215 19.000 0.006 0.000 1.151 93 A HN 0.349 nan 8.150 nan 0.000 0.345 94 P HA 0.347 nan 4.420 nan 0.000 0.268 94 P C 0.938 178.237 177.300 -0.002 0.000 1.204 94 P CA 0.607 63.712 63.100 0.008 0.000 0.768 94 P CB 1.095 32.800 31.700 0.008 0.000 0.842 95 A N 3.887 126.704 122.820 -0.006 0.000 2.016 95 A HA -0.111 4.209 4.320 0.000 0.000 0.217 95 A C 1.377 178.949 177.584 -0.020 0.000 1.162 95 A CA 0.898 52.929 52.037 -0.011 0.000 0.662 95 A CB -0.701 18.293 19.000 -0.009 0.000 0.812 95 A HN 0.687 nan 8.150 nan 0.000 0.450 96 N N 0.200 118.880 118.700 -0.032 0.000 2.320 96 N HA 0.068 4.808 4.740 0.000 0.000 0.237 96 N C 0.844 176.333 175.510 -0.035 0.000 1.129 96 N CA -0.148 52.877 53.050 -0.042 0.000 0.854 96 N CB -0.064 38.380 38.487 -0.071 0.000 1.083 96 N HN 0.212 nan 8.380 nan 0.000 0.504 97 L N 1.154 122.363 121.223 -0.023 0.000 2.043 97 L HA -0.143 4.197 4.340 0.000 0.000 0.212 97 L C 1.858 178.718 176.870 -0.016 0.000 1.075 97 L CA 1.907 56.737 54.840 -0.016 0.000 0.752 97 L CB -0.351 41.702 42.059 -0.010 0.000 0.891 97 L HN 0.067 nan 8.230 nan 0.000 0.432 98 E N -0.359 119.832 120.200 -0.016 0.000 2.268 98 E HA -0.097 4.253 4.350 0.000 0.000 0.195 98 E C 2.220 178.810 176.600 -0.017 0.000 0.995 98 E CA 0.997 57.389 56.400 -0.014 0.000 0.836 98 E CB -0.463 29.229 29.700 -0.013 0.000 0.763 98 E HN 0.620 nan 8.360 nan 0.000 0.491 99 A N 0.676 123.482 122.820 -0.023 0.000 1.972 99 A HA -0.127 4.193 4.320 0.000 0.000 0.219 99 A C 2.458 180.029 177.584 -0.022 0.000 1.169 99 A CA 1.406 53.427 52.037 -0.027 0.000 0.635 99 A CB -0.240 18.736 19.000 -0.041 0.000 0.810 99 A HN 0.157 nan 8.150 nan 0.000 0.446 100 V N -0.893 119.010 119.914 -0.018 0.000 2.492 100 V HA -0.058 4.062 4.120 0.000 0.000 0.241 100 V C 2.351 178.442 176.094 -0.005 0.000 1.041 100 V CA 1.816 64.110 62.300 -0.010 0.000 1.057 100 V CB -0.499 31.321 31.823 -0.006 0.000 0.711 100 V HN 0.534 nan 8.190 nan 0.000 0.468 101 K N 0.592 120.988 120.400 -0.007 0.000 2.097 101 K HA -0.080 4.240 4.320 0.000 0.000 0.205 101 K C 1.836 178.433 176.600 -0.006 0.000 1.050 101 K CA 1.435 57.719 56.287 -0.005 0.000 0.938 101 K CB -0.388 32.108 32.500 -0.006 0.000 0.718 101 K HN 0.502 nan 8.250 nan 0.000 0.442 102 G N -0.304 108.492 108.800 -0.007 0.000 3.042 102 G HA2 0.221 4.181 3.960 0.000 0.000 0.212 102 G HA3 0.221 4.181 3.960 0.000 0.000 0.212 102 G C 0.110 175.007 174.900 -0.005 0.000 1.166 102 G CA 0.190 45.286 45.100 -0.006 0.000 0.767 102 G HN 0.367 nan 8.290 nan 0.000 0.546 103 A N 0.376 123.194 122.820 -0.004 0.000 2.386 103 A HA 0.587 4.907 4.320 0.000 0.000 0.246 103 A C 0.587 178.173 177.584 0.002 0.000 1.089 103 A CA -0.091 51.946 52.037 -0.001 0.000 0.790 103 A CB 0.494 19.494 19.000 0.001 0.000 1.042 103 A HN 0.090 nan 8.150 nan 0.000 0.497 104 K N 2.148 122.551 120.400 0.006 0.000 3.122 104 K HA 0.195 4.515 4.320 0.000 0.000 0.193 104 K C -0.634 175.976 176.600 0.017 0.000 1.141 104 K CA -0.262 56.030 56.287 0.008 0.000 0.975 104 K CB 0.021 32.525 32.500 0.006 0.000 1.173 104 K HN 0.628 nan 8.250 nan 0.000 0.546 105 N N 1.851 120.564 118.700 0.023 0.000 2.408 105 N HA 0.266 5.006 4.740 0.000 0.000 0.260 105 N C -2.415 173.122 175.510 0.046 0.000 1.242 105 N CA -1.356 51.719 53.050 0.042 0.000 0.959 105 N CB 0.369 38.888 38.487 0.053 0.000 1.201 105 N HN -0.043 nan 8.380 nan 0.000 0.511 106 P HA -0.026 nan 4.420 nan 0.000 0.263 106 P C 0.779 178.080 177.300 0.000 0.000 1.175 106 P CA 0.096 63.252 63.100 0.093 0.000 0.761 106 P CB 0.614 32.465 31.700 0.252 0.000 0.794 107 K N 2.748 123.119 120.400 -0.048 0.000 2.089 107 K HA -0.230 4.090 4.320 0.000 0.000 0.210 107 K C 1.663 178.139 176.600 -0.207 0.000 1.048 107 K CA 1.860 58.086 56.287 -0.102 0.000 0.926 107 K CB -0.286 32.162 32.500 -0.087 0.000 0.714 107 K HN 0.336 nan 8.250 nan 0.000 0.448 108 K N 0.599 120.731 120.400 -0.447 0.000 2.057 108 K HA -0.046 4.274 4.320 0.000 0.000 0.206 108 K C 2.005 178.349 176.600 -0.426 0.000 1.050 108 K CA 1.285 57.154 56.287 -0.696 0.000 0.935 108 K CB -0.299 31.149 32.500 -1.754 0.000 0.715 108 K HN 0.194 nan 8.250 nan 0.000 0.439 109 A N 0.156 122.836 122.820 -0.234 0.000 1.873 109 A HA -0.204 4.116 4.320 0.000 0.000 0.215 109 A C 2.151 179.742 177.584 0.012 0.000 1.186 109 A CA 1.697 53.762 52.037 0.046 0.000 0.616 109 A CB -0.666 18.453 19.000 0.199 0.000 0.823 109 A HN 0.336 nan 8.150 nan 0.000 0.442 110 Q N 0.114 119.906 119.800 -0.014 0.000 2.124 110 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 110 Q C 1.798 177.786 176.000 -0.021 0.000 0.977 110 Q CA 2.182 57.980 55.803 -0.008 0.000 0.850 110 Q CB -0.361 28.370 28.738 -0.011 0.000 0.901 110 Q HN 0.778 nan 8.270 nan 0.000 0.429 111 E N -0.586 119.583 120.200 -0.051 0.000 2.077 111 E HA -0.188 4.163 4.350 0.000 0.000 0.193 111 E C 2.122 178.708 176.600 -0.023 0.000 0.989 111 E CA 1.054 57.427 56.400 -0.046 0.000 0.800 111 E CB -0.085 29.571 29.700 -0.073 0.000 0.746 111 E HN 0.283 nan 8.360 nan 0.000 0.452 112 R N 0.445 120.936 120.500 -0.016 0.000 2.073 112 R HA -0.096 4.244 4.340 0.000 0.000 0.234 112 R C 2.497 178.818 176.300 0.035 0.000 1.134 112 R CA 1.000 57.113 56.100 0.022 0.000 0.952 112 R CB -0.361 29.973 30.300 0.056 0.000 0.850 112 R HN 0.170 nan 8.270 nan 0.000 0.433 113 L N 0.710 121.955 121.223 0.036 0.000 2.012 113 L HA -0.226 4.114 4.340 0.000 0.000 0.210 113 L C 1.816 178.696 176.870 0.016 0.000 1.073 113 L CA 1.239 56.098 54.840 0.032 0.000 0.748 113 L CB -0.467 41.610 42.059 0.031 0.000 0.891 113 L HN 0.165 nan 8.230 nan 0.000 0.431 114 D N 0.078 120.482 120.400 0.007 0.000 2.117 114 D HA -0.138 4.502 4.640 0.000 0.000 0.198 114 D C 2.241 178.542 176.300 0.000 0.000 0.982 114 D CA 1.477 55.478 54.000 0.000 0.000 0.828 114 D CB -0.112 40.684 40.800 -0.006 0.000 0.967 114 D HN 0.301 nan 8.370 nan 0.000 0.464 115 A N 1.110 123.931 122.820 0.001 0.000 1.933 115 A HA -0.070 4.250 4.320 0.000 0.000 0.218 115 A C 2.317 179.904 177.584 0.005 0.000 1.175 115 A CA 2.236 54.274 52.037 0.002 0.000 0.628 115 A CB -0.752 18.250 19.000 0.003 0.000 0.814 115 A HN 0.231 nan 8.150 nan 0.000 0.444 116 A N -0.061 122.767 122.820 0.012 0.000 1.883 116 A HA -0.116 4.204 4.320 0.000 0.000 0.217 116 A C 2.168 179.751 177.584 -0.002 0.000 1.186 116 A CA 1.637 53.680 52.037 0.009 0.000 0.624 116 A CB -0.686 18.326 19.000 0.020 0.000 0.822 116 A HN 0.494 nan 8.150 nan 0.000 0.444 117 L N -0.961 120.263 121.223 0.000 0.000 2.083 117 L HA -0.198 4.142 4.340 0.000 0.000 0.209 117 L C 3.070 179.937 176.870 -0.007 0.000 1.083 117 L CA 1.055 55.892 54.840 -0.004 0.000 0.752 117 L CB -0.567 41.491 42.059 -0.001 0.000 0.899 117 L HN 0.457 nan 8.230 nan 0.000 0.433 118 A N 0.022 122.839 122.820 -0.005 0.000 1.898 118 A HA -0.086 4.235 4.320 0.000 0.000 0.216 118 A C 2.529 180.108 177.584 -0.008 0.000 1.181 118 A CA 1.466 53.499 52.037 -0.006 0.000 0.620 118 A CB -0.620 18.377 19.000 -0.005 0.000 0.819 118 A HN 0.373 nan 8.150 nan 0.000 0.442 119 A N -0.332 122.483 122.820 -0.008 0.000 2.019 119 A HA 0.022 4.342 4.320 0.000 0.000 0.219 119 A C 1.908 179.481 177.584 -0.019 0.000 1.164 119 A CA 1.277 53.307 52.037 -0.012 0.000 0.644 119 A CB -0.543 18.451 19.000 -0.010 0.000 0.805 119 A HN 0.464 nan 8.150 nan 0.000 0.449 120 L N -1.066 120.144 121.223 -0.022 0.000 2.610 120 L HA 0.147 4.487 4.340 0.000 0.000 0.232 120 L C 1.606 178.463 176.870 -0.022 0.000 1.149 120 L CA 0.545 55.367 54.840 -0.030 0.000 0.872 120 L CB -0.270 41.770 42.059 -0.032 0.000 0.992 120 L HN 0.579 nan 8.230 nan 0.000 0.447 121 G N -0.484 108.307 108.800 -0.015 0.000 2.132 121 G HA2 -0.241 3.719 3.960 0.000 0.000 0.234 121 G HA3 -0.241 3.719 3.960 0.000 0.000 0.234 121 G C 0.175 175.070 174.900 -0.008 0.000 0.989 121 G CA -0.170 44.924 45.100 -0.011 0.000 0.676 121 G HN 0.364 nan 8.290 nan 0.000 0.522 122 N N 0.000 118.695 118.700 -0.008 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 122 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667