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 3blz_1_H DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.537 175.510 0.045 0.000 1.280 3 N CA 0.000 53.069 53.050 0.032 0.000 0.885 3 N CB 0.000 38.505 38.487 0.030 0.000 1.341 4 T N -1.466 113.122 114.554 0.057 0.000 2.874 4 T HA 0.753 5.103 4.350 -0.000 0.000 0.281 4 T C 0.937 175.688 174.700 0.086 0.000 0.994 4 T CA 0.355 62.498 62.100 0.072 0.000 1.015 4 T CB 1.060 69.980 68.868 0.086 0.000 1.028 4 T HN 1.451 nan 8.240 nan 0.000 0.523 5 T N -0.744 113.865 114.554 0.091 0.000 2.912 5 T HA 0.293 4.643 4.350 -0.000 0.000 0.280 5 T C 0.858 175.632 174.700 0.123 0.000 0.989 5 T CA -0.788 61.378 62.100 0.111 0.000 0.995 5 T CB 0.709 69.641 68.868 0.107 0.000 1.077 5 T HN 0.660 nan 8.240 nan 0.000 0.531 6 Y N 1.605 121.939 120.300 0.057 0.000 2.081 6 Y HA -0.147 4.403 4.550 0.000 0.000 0.280 6 Y C 2.226 178.158 175.900 0.052 0.000 1.163 6 Y CA 2.042 60.170 58.100 0.046 0.000 1.135 6 Y CB -0.844 37.622 38.460 0.010 0.000 0.970 6 Y HN 0.437 nan 8.280 nan 0.000 0.498 7 V N 0.837 120.845 119.914 0.156 0.000 2.332 7 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 7 V C 2.298 178.448 176.094 0.092 0.000 1.055 7 V CA 2.357 64.712 62.300 0.092 0.000 1.038 7 V CB -0.838 31.090 31.823 0.174 0.000 0.651 7 V HN 0.500 nan 8.190 nan 0.000 0.450 8 Q N -0.602 119.262 119.800 0.107 0.000 2.061 8 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 8 Q C 2.392 178.430 176.000 0.063 0.000 0.984 8 Q CA 1.721 57.594 55.803 0.117 0.000 0.846 8 Q CB -0.201 28.597 28.738 0.101 0.000 0.902 8 Q HN 0.621 nan 8.270 nan 0.000 0.421 9 E N -0.074 120.116 120.200 -0.016 0.000 2.106 9 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 9 E C 1.726 178.125 176.600 -0.335 0.000 0.984 9 E CA 0.808 57.172 56.400 -0.059 0.000 0.806 9 E CB -0.349 29.345 29.700 -0.009 0.000 0.750 9 E HN 0.442 nan 8.360 nan 0.000 0.458 10 Y N 1.727 121.674 120.300 -0.588 0.000 2.128 10 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 10 Y C 2.401 178.026 175.900 -0.457 0.000 1.154 10 Y CA 2.000 59.695 58.100 -0.676 0.000 1.149 10 Y CB -0.227 37.737 38.460 -0.827 0.000 0.976 10 Y HN 0.146 nan 8.280 nan 0.000 0.505 11 H N -0.504 118.517 119.070 -0.081 0.000 2.423 11 H HA -0.025 4.531 4.556 -0.000 0.000 0.297 11 H C 2.337 177.572 175.328 -0.155 0.000 1.075 11 H CA 1.079 57.078 56.048 -0.083 0.000 1.342 11 H CB -0.645 29.145 29.762 0.046 0.000 1.395 11 H HN 0.535 nan 8.280 nan 0.000 0.530 12 A N 1.072 123.875 122.820 -0.029 0.000 1.902 12 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 12 A C 2.633 180.129 177.584 -0.146 0.000 1.181 12 A CA 1.292 53.327 52.037 -0.004 0.000 0.623 12 A CB -0.727 18.378 19.000 0.176 0.000 0.818 12 A HN 0.287 nan 8.150 nan 0.000 0.443 13 I N -0.653 119.658 120.570 -0.431 0.000 2.286 13 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 13 I C 2.300 178.154 176.117 -0.439 0.000 1.104 13 I CA 0.802 61.771 61.300 -0.552 0.000 1.397 13 I CB -0.277 37.209 38.000 -0.856 0.000 1.072 13 I HN 0.134 nan 8.210 nan 0.000 0.417 14 V N 1.002 120.622 119.914 -0.490 0.000 2.332 14 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 14 V C 2.509 178.486 176.094 -0.194 0.000 1.055 14 V CA 2.257 64.334 62.300 -0.372 0.000 1.038 14 V CB -0.641 30.948 31.823 -0.390 0.000 0.651 14 V HN 0.505 nan 8.190 nan 0.000 0.450 15 E N 0.001 120.122 120.200 -0.131 0.000 2.085 15 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 15 E C 2.110 178.660 176.600 -0.083 0.000 0.994 15 E CA 1.960 58.317 56.400 -0.071 0.000 0.801 15 E CB -0.099 29.583 29.700 -0.031 0.000 0.743 15 E HN 0.414 nan 8.360 nan 0.000 0.453 16 V N 0.922 120.767 119.914 -0.115 0.000 2.270 16 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 16 V C 2.439 178.429 176.094 -0.175 0.000 1.043 16 V CA 1.630 63.854 62.300 -0.126 0.000 1.014 16 V CB -0.433 31.316 31.823 -0.123 0.000 0.645 16 V HN 0.364 nan 8.190 nan 0.000 0.447 17 L N -0.283 120.792 121.223 -0.247 0.000 2.201 17 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 17 L C 2.584 179.397 176.870 -0.095 0.000 1.105 17 L CA 1.130 55.801 54.840 -0.281 0.000 0.775 17 L CB -0.516 41.302 42.059 -0.401 0.000 0.913 17 L HN 0.309 nan 8.230 nan 0.000 0.440 18 S N -0.016 115.635 115.700 -0.081 0.000 2.382 18 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 18 S C 1.907 176.505 174.600 -0.004 0.000 1.027 18 S CA 1.245 59.428 58.200 -0.028 0.000 0.991 18 S CB -0.065 63.117 63.200 -0.031 0.000 0.823 18 S HN 0.399 nan 8.310 nan 0.000 0.469 19 K N 0.029 120.424 120.400 -0.008 0.000 2.057 19 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 19 K C 1.994 178.628 176.600 0.056 0.000 1.049 19 K CA 1.485 57.779 56.287 0.012 0.000 0.931 19 K CB -0.349 32.154 32.500 0.005 0.000 0.714 19 K HN 0.424 nan 8.250 nan 0.000 0.440 20 Y N 2.750 123.029 120.300 -0.036 0.000 2.097 20 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 20 Y C 1.826 177.768 175.900 0.070 0.000 1.152 20 Y CA 1.653 59.782 58.100 0.049 0.000 1.136 20 Y CB -0.320 38.123 38.460 -0.030 0.000 0.975 20 Y HN 0.069 nan 8.280 nan 0.000 0.498 21 N N 0.587 119.282 118.700 -0.009 0.000 2.104 21 N HA -0.214 4.525 4.740 -0.000 0.000 0.190 21 N C 1.899 177.365 175.510 -0.074 0.000 1.024 21 N CA 1.704 54.714 53.050 -0.067 0.000 0.853 21 N CB -0.544 37.971 38.487 0.047 0.000 1.008 21 N HN 0.647 nan 8.380 nan 0.000 0.424 22 E N 0.245 120.423 120.200 -0.037 0.000 2.072 22 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 22 E C 1.998 178.578 176.600 -0.033 0.000 0.985 22 E CA 1.116 57.503 56.400 -0.022 0.000 0.801 22 E CB -0.291 29.403 29.700 -0.010 0.000 0.750 22 E HN 0.343 nan 8.360 nan 0.000 0.452 23 G N 0.344 109.112 108.800 -0.053 0.000 2.476 23 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 23 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 23 G C 1.524 176.384 174.900 -0.067 0.000 1.164 23 G CA 0.881 45.947 45.100 -0.056 0.000 0.768 23 G HN 0.443 nan 8.290 nan 0.000 0.560 24 G N 0.404 109.120 108.800 -0.141 0.000 2.421 24 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 24 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 24 G C 1.708 176.661 174.900 0.088 0.000 1.171 24 G CA 1.309 46.374 45.100 -0.058 0.000 0.775 24 G HN 0.532 nan 8.290 nan 0.000 0.543 25 K N 0.503 120.928 120.400 0.040 0.000 2.057 25 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 25 K C 2.246 178.885 176.600 0.066 0.000 1.049 25 K CA 1.169 57.494 56.287 0.062 0.000 0.931 25 K CB -0.118 32.404 32.500 0.035 0.000 0.714 25 K HN 0.193 nan 8.250 nan 0.000 0.440 26 K N -0.197 120.230 120.400 0.045 0.000 2.459 26 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 26 K C 0.248 176.886 176.600 0.063 0.000 1.030 26 K CA 0.519 56.832 56.287 0.043 0.000 1.026 26 K CB 0.311 32.822 32.500 0.019 0.000 0.809 26 K HN 0.299 nan 8.250 nan 0.000 0.504 27 A N 2.902 125.777 122.820 0.091 0.000 2.610 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.299 27 A C -0.498 177.106 177.584 0.034 0.000 1.487 27 A CA 1.099 53.199 52.037 0.105 0.000 0.743 27 A CB -1.620 17.476 19.000 0.159 0.000 1.070 27 A HN 0.426 nan 8.150 nan 0.000 0.439 28 D N -0.445 119.953 120.400 -0.003 0.000 2.476 28 D HA 0.481 5.120 4.640 -0.000 0.000 0.251 28 D C 1.125 177.384 176.300 -0.069 0.000 1.291 28 D CA 0.334 54.316 54.000 -0.030 0.000 0.939 28 D CB 1.124 41.911 40.800 -0.021 0.000 1.221 28 D HN 0.538 nan 8.370 nan 0.000 0.567 29 S N 1.617 117.256 115.700 -0.102 0.000 2.423 29 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 29 S C 1.833 176.247 174.600 -0.309 0.000 1.014 29 S CA 1.668 59.747 58.200 -0.201 0.000 0.965 29 S CB -0.598 62.482 63.200 -0.200 0.000 0.785 29 S HN 0.544 nan 8.310 nan 0.000 0.495 30 T N 0.481 114.914 114.554 -0.202 0.000 2.881 30 T HA 0.134 4.484 4.350 -0.000 0.000 0.270 30 T C 1.115 175.737 174.700 -0.131 0.000 1.068 30 T CA 0.505 62.497 62.100 -0.179 0.000 1.131 30 T CB -0.874 67.928 68.868 -0.109 0.000 0.871 30 T HN 0.477 nan 8.240 nan 0.000 0.479 34 P HA 0.012 nan 4.420 nan 0.000 0.221 34 P C 0.669 178.012 177.300 0.073 0.000 1.145 34 P CA 1.859 64.997 63.100 0.064 0.000 0.795 34 P CB 0.017 31.728 31.700 0.019 0.000 0.775 35 A N -2.156 120.702 122.820 0.063 0.000 2.168 35 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 35 A C 0.554 177.986 177.584 -0.252 0.000 1.152 35 A CA 0.663 52.613 52.037 -0.145 0.000 0.716 35 A CB -0.845 17.975 19.000 -0.300 0.000 0.794 35 A HN 0.103 nan 8.150 nan 0.000 0.465 36 F N -0.439 119.599 119.950 0.147 0.000 2.495 36 F HA 0.441 4.968 4.527 -0.000 0.000 0.327 36 F C 0.792 176.666 175.800 0.123 0.000 1.103 36 F CA -0.624 57.472 58.000 0.160 0.000 0.949 36 F CB 1.681 40.826 39.000 0.242 0.000 1.142 36 F HN -0.179 nan 8.300 nan 0.000 0.457 37 S N 0.661 116.524 115.700 0.270 0.000 2.576 37 S HA -0.015 4.455 4.470 -0.000 0.000 0.272 37 S C 1.293 176.003 174.600 0.183 0.000 1.352 37 S CA 0.087 58.393 58.200 0.177 0.000 1.021 37 S CB 0.829 64.105 63.200 0.126 0.000 0.887 37 S HN 0.820 nan 8.310 nan 0.000 0.542 38 S N 1.652 117.426 115.700 0.124 0.000 2.419 38 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 38 S C 1.143 175.778 174.600 0.057 0.000 1.016 38 S CA 0.776 59.032 58.200 0.094 0.000 0.974 38 S CB -0.342 62.900 63.200 0.069 0.000 0.786 38 S HN 0.788 nan 8.310 nan 0.000 0.492 39 Q N 1.120 120.956 119.800 0.060 0.000 2.403 39 Q HA 0.449 4.789 4.340 -0.000 0.000 0.203 39 Q C 0.682 176.705 176.000 0.039 0.000 0.932 39 Q CA 0.226 56.053 55.803 0.040 0.000 0.945 39 Q CB -0.129 28.636 28.738 0.044 0.000 1.045 39 Q HN 0.673 nan 8.270 nan 0.000 0.511 40 A N 1.997 124.853 122.820 0.061 0.000 2.445 40 A HA 0.327 4.647 4.320 -0.000 0.000 0.242 40 A C 0.509 178.062 177.584 -0.052 0.000 1.075 40 A CA 0.016 52.096 52.037 0.072 0.000 0.777 40 A CB 0.314 19.448 19.000 0.223 0.000 1.013 40 A HN 0.267 nan 8.150 nan 0.000 0.493 41 T N -0.632 113.889 114.554 -0.056 0.000 2.932 41 T HA 0.676 5.026 4.350 -0.000 0.000 0.289 41 T C -0.413 174.126 174.700 -0.268 0.000 1.039 41 T CA -0.547 61.425 62.100 -0.214 0.000 1.024 41 T CB 1.254 70.056 68.868 -0.111 0.000 1.090 41 T HN 0.852 nan 8.240 nan 0.000 0.496 42 I N 1.662 121.914 120.570 -0.529 0.000 2.499 42 I HA 0.698 4.868 4.170 -0.000 0.000 0.288 42 I C -2.044 173.729 176.117 -0.574 0.000 1.048 42 I CA -1.206 59.860 61.300 -0.390 0.000 1.062 42 I CB 1.051 38.841 38.000 -0.350 0.000 1.238 42 I HN 0.678 nan 8.210 nan 0.000 0.426 43 F N 4.994 124.945 119.950 0.002 0.000 2.601 43 F HA 0.854 5.381 4.527 0.000 0.000 0.309 43 F C 0.383 176.027 175.800 -0.260 0.000 1.089 43 F CA -0.467 57.499 58.000 -0.056 0.000 0.940 43 F CB 2.222 41.176 39.000 -0.078 0.000 1.273 43 F HN 0.478 nan 8.300 nan 0.000 0.450 44 G N 0.500 109.193 108.800 -0.178 0.000 2.870 44 G HA2 0.666 4.626 3.960 -0.000 0.000 0.299 44 G HA3 0.666 4.626 3.960 -0.000 0.000 0.299 44 G C -2.144 172.626 174.900 -0.216 0.000 1.324 44 G CA -0.774 43.953 45.100 -0.622 0.000 0.808 44 G HN 0.460 nan 8.290 nan 0.000 0.535 45 V N 1.498 121.291 119.914 -0.202 0.000 2.604 45 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 45 V C -0.494 175.593 176.094 -0.012 0.000 1.043 45 V CA -0.615 61.648 62.300 -0.063 0.000 0.888 45 V CB 1.598 33.396 31.823 -0.041 0.000 0.995 45 V HN 0.992 nan 8.190 nan 0.000 0.429 46 D N 3.065 123.477 120.400 0.020 0.000 2.478 46 D HA 0.144 4.784 4.640 -0.000 0.000 0.269 46 D C 1.116 177.438 176.300 0.037 0.000 1.232 46 D CA -0.371 53.655 54.000 0.043 0.000 1.059 46 D CB 1.149 41.978 40.800 0.049 0.000 1.104 46 D HN 0.172 nan 8.370 nan 0.000 0.566 47 V N -0.102 119.838 119.914 0.045 0.000 2.594 47 V HA -0.157 3.963 4.120 -0.000 0.000 0.253 47 V C 0.684 176.797 176.094 0.031 0.000 1.069 47 V CA 1.900 64.225 62.300 0.041 0.000 1.082 47 V CB -0.647 31.203 31.823 0.046 0.000 0.680 47 V HN 0.433 nan 8.190 nan 0.000 0.469 48 D N 0.537 120.953 120.400 0.027 0.000 2.349 48 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 48 D C 0.771 177.079 176.300 0.014 0.000 1.029 48 D CA 0.321 54.333 54.000 0.020 0.000 0.879 48 D CB -0.244 40.567 40.800 0.018 0.000 0.906 48 D HN 0.538 nan 8.370 nan 0.000 0.528 49 N N 0.525 119.234 118.700 0.015 0.000 2.776 49 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 49 N C -0.287 175.221 175.510 -0.004 0.000 1.112 49 N CA 0.745 53.799 53.050 0.007 0.000 0.733 49 N CB -1.106 37.385 38.487 0.005 0.000 1.097 49 N HN 0.378 nan 8.380 nan 0.000 0.558 50 K N 0.336 120.737 120.400 0.001 0.000 2.098 50 K HA 0.424 4.744 4.320 -0.000 0.000 0.258 50 K C 0.287 176.885 176.600 -0.005 0.000 0.973 50 K CA -0.855 55.430 56.287 -0.005 0.000 0.898 50 K CB 1.255 33.757 32.500 0.005 0.000 1.057 50 K HN -0.004 nan 8.250 nan 0.000 0.447 51 L N 1.548 122.759 121.223 -0.021 0.000 2.455 51 L HA 0.100 4.439 4.340 -0.000 0.000 0.272 51 L C -0.207 176.704 176.870 0.068 0.000 1.174 51 L CA 1.263 56.093 54.840 -0.017 0.000 0.869 51 L CB 0.712 42.705 42.059 -0.109 0.000 1.130 51 L HN 0.605 nan 8.230 nan 0.000 0.474 52 T N 3.795 118.432 114.554 0.139 0.000 2.916 52 T HA 0.809 5.159 4.350 -0.000 0.000 0.298 52 T C -0.301 174.539 174.700 0.235 0.000 1.031 52 T CA 0.217 62.414 62.100 0.162 0.000 0.993 52 T CB 0.911 69.840 68.868 0.101 0.000 1.045 52 T HN 1.199 nan 8.240 nan 0.000 0.454 53 G N 1.971 110.849 108.800 0.129 0.000 2.247 53 G HA2 0.513 4.472 3.960 -0.000 0.000 0.229 53 G HA3 0.513 4.472 3.960 -0.000 0.000 0.229 53 G C 0.121 174.829 174.900 -0.319 0.000 1.345 53 G CA 0.382 45.395 45.100 -0.145 0.000 1.100 53 G HN 1.985 nan 8.290 nan 0.000 0.473 54 G N -0.459 107.826 108.800 -0.858 0.000 1.894 54 G HA2 0.438 4.398 3.960 -0.000 0.000 0.076 54 G HA3 0.438 4.398 3.960 -0.000 0.000 0.076 54 G C -2.925 171.667 174.900 -0.513 0.000 0.954 54 G CA 0.835 45.558 45.100 -0.629 0.000 1.214 54 G HN 1.286 nan 8.290 nan 0.000 0.409 55 P HA 0.428 nan 4.420 nan 0.000 0.275 55 P C 0.647 177.703 177.300 -0.408 0.000 1.228 55 P CA -0.333 62.594 63.100 -0.287 0.000 0.786 55 P CB 1.660 33.246 31.700 -0.190 0.000 0.927 56 I N 1.837 122.124 120.570 -0.473 0.000 2.614 56 I HA -0.226 3.944 4.170 -0.000 0.000 0.258 56 I C 2.307 177.752 176.117 -1.121 0.000 1.189 56 I CA 1.523 62.338 61.300 -0.808 0.000 1.462 56 I CB -0.826 36.682 38.000 -0.819 0.000 1.092 56 I HN 0.311 nan 8.210 nan 0.000 0.442 57 Q N 0.726 120.117 119.800 -0.681 0.000 2.197 57 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 57 Q C 2.219 177.996 176.000 -0.371 0.000 0.984 57 Q CA 2.052 57.593 55.803 -0.436 0.000 0.869 57 Q CB -1.017 27.646 28.738 -0.126 0.000 0.906 57 Q HN 0.525 nan 8.270 nan 0.000 0.426 58 G N 0.585 109.166 108.800 -0.365 0.000 2.442 58 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.219 58 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.219 58 G C 1.305 176.005 174.900 -0.335 0.000 1.141 58 G CA 0.996 45.924 45.100 -0.286 0.000 0.763 58 G HN 0.440 nan 8.290 nan 0.000 0.554 59 L N -0.147 120.774 121.223 -0.503 0.000 2.017 59 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 59 L C 2.518 179.197 176.870 -0.318 0.000 1.073 59 L CA 1.551 56.098 54.840 -0.489 0.000 0.745 59 L CB -0.775 40.915 42.059 -0.614 0.000 0.894 59 L HN 0.167 nan 8.230 nan 0.000 0.432 60 F N 0.377 120.162 119.950 -0.275 0.000 2.161 60 F HA -0.178 4.348 4.527 -0.000 0.000 0.300 60 F C 2.353 178.037 175.800 -0.194 0.000 1.089 60 F CA 1.125 58.995 58.000 -0.218 0.000 1.282 60 F CB -1.527 37.373 39.000 -0.167 0.000 1.010 60 F HN 0.202 nan 8.300 nan 0.000 0.485 61 D N 0.199 120.590 120.400 -0.014 0.000 2.097 61 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 61 D C 2.620 178.862 176.300 -0.097 0.000 0.989 61 D CA 1.128 55.099 54.000 -0.049 0.000 0.827 61 D CB -0.733 40.031 40.800 -0.060 0.000 0.966 61 D HN 0.081 nan 8.370 nan 0.000 0.456 62 V N 1.485 121.296 119.914 -0.172 0.000 2.287 62 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 62 V C 2.426 178.309 176.094 -0.353 0.000 1.053 62 V CA 1.042 63.203 62.300 -0.232 0.000 1.027 62 V CB -0.277 31.350 31.823 -0.327 0.000 0.646 62 V HN 0.205 nan 8.190 nan 0.000 0.447 63 I N 0.129 120.435 120.570 -0.441 0.000 2.226 63 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 63 I C 2.171 178.201 176.117 -0.144 0.000 1.100 63 I CA 1.768 62.798 61.300 -0.450 0.000 1.374 63 I CB -1.113 36.709 38.000 -0.296 0.000 1.057 63 I HN 0.378 nan 8.210 nan 0.000 0.413 64 D N 0.243 120.591 120.400 -0.087 0.000 2.213 64 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 64 D C 1.790 178.082 176.300 -0.013 0.000 0.961 64 D CA 0.750 54.732 54.000 -0.031 0.000 0.853 64 D CB -0.030 40.756 40.800 -0.023 0.000 0.967 64 D HN 0.308 nan 8.370 nan 0.000 0.496 65 N N -0.445 118.242 118.700 -0.022 0.000 2.454 65 N HA 0.008 4.747 4.740 -0.000 0.000 0.177 65 N C 1.690 177.200 175.510 0.001 0.000 1.049 65 N CA 0.275 53.322 53.050 -0.004 0.000 0.887 65 N CB 0.776 39.260 38.487 -0.005 0.000 1.095 65 N HN 0.040 nan 8.380 nan 0.000 0.446 66 V N 0.130 120.054 119.914 0.017 0.000 2.908 66 V HA 0.215 4.334 4.120 -0.000 0.000 0.240 66 V C 0.279 176.396 176.094 0.038 0.000 1.117 66 V CA 0.283 62.624 62.300 0.069 0.000 1.133 66 V CB 0.042 31.974 31.823 0.180 0.000 0.857 66 V HN -0.055 nan 8.190 nan 0.000 0.478 67 F N 0.785 120.623 119.950 -0.187 0.000 2.406 67 F HA 0.441 4.968 4.527 0.000 0.000 0.327 67 F C 0.722 176.298 175.800 -0.374 0.000 1.153 67 F CA -0.849 57.036 58.000 -0.191 0.000 1.218 67 F CB 0.089 39.073 39.000 -0.027 0.000 1.215 67 F HN 0.135 nan 8.300 nan 0.000 0.570 68 H N 0.650 119.818 119.070 0.162 0.000 2.621 68 H HA 0.318 4.874 4.556 -0.000 0.000 0.360 68 H C -2.340 173.035 175.328 0.079 0.000 1.163 68 H CA -2.243 53.856 56.048 0.085 0.000 1.194 68 H CB 1.333 31.107 29.762 0.019 0.000 1.649 68 H HN 0.130 nan 8.280 nan 0.000 0.532 69 P HA -0.013 nan 4.420 nan 0.000 0.264 69 P C -0.421 176.933 177.300 0.090 0.000 1.183 69 P CA 0.331 63.500 63.100 0.116 0.000 0.763 69 P CB 0.530 32.280 31.700 0.083 0.000 0.807 70 S N 4.471 120.212 115.700 0.068 0.000 2.158 70 S HA 0.224 4.694 4.470 -0.000 0.000 0.160 70 S C -1.615 173.004 174.600 0.032 0.000 1.693 70 S CA -0.864 57.361 58.200 0.041 0.000 1.251 70 S CB 0.729 63.951 63.200 0.037 0.000 1.153 70 S HN 0.443 nan 8.310 nan 0.000 0.439 71 P HA -0.087 nan 4.420 nan 0.000 0.222 71 P C 0.696 178.004 177.300 0.014 0.000 1.147 71 P CA 1.056 64.167 63.100 0.018 0.000 0.790 71 P CB 0.298 32.005 31.700 0.012 0.000 0.780 72 E N -0.304 119.901 120.200 0.009 0.000 2.489 72 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 72 E C 0.974 177.581 176.600 0.012 0.000 1.057 72 E CA -0.204 56.200 56.400 0.005 0.000 0.866 72 E CB -0.440 29.257 29.700 -0.006 0.000 0.916 72 E HN 0.188 nan 8.360 nan 0.000 0.500 73 A N 1.310 124.144 122.820 0.023 0.000 2.511 73 A HA 0.194 4.513 4.320 -0.000 0.000 0.242 73 A C 0.128 177.737 177.584 0.041 0.000 1.069 73 A CA -0.061 51.998 52.037 0.038 0.000 0.763 73 A CB 0.270 19.306 19.000 0.059 0.000 1.001 73 A HN -0.083 nan 8.150 nan 0.000 0.498 74 K N 0.768 121.196 120.400 0.046 0.000 2.507 74 K HA 0.696 5.016 4.320 -0.000 0.000 0.252 74 K C -0.369 176.270 176.600 0.066 0.000 0.943 74 K CA 0.004 56.319 56.287 0.046 0.000 0.808 74 K CB 1.756 34.275 32.500 0.031 0.000 1.142 74 K HN 1.396 nan 8.250 nan 0.000 0.426 75 A N 1.206 124.069 122.820 0.073 0.000 2.340 75 A HA 0.901 5.221 4.320 -0.000 0.000 0.331 75 A C -0.510 177.121 177.584 0.079 0.000 1.140 75 A CA -0.632 51.462 52.037 0.095 0.000 0.801 75 A CB 1.507 20.575 19.000 0.114 0.000 1.234 75 A HN 1.042 nan 8.150 nan 0.000 0.469 76 A N 2.008 124.879 122.820 0.086 0.000 2.319 76 A HA 0.629 4.949 4.320 -0.000 0.000 0.310 76 A C -0.516 177.118 177.584 0.084 0.000 1.152 76 A CA -0.404 51.678 52.037 0.076 0.000 0.783 76 A CB 0.251 19.291 19.000 0.065 0.000 1.184 76 A HN 0.716 nan 8.150 nan 0.000 0.474 77 I N 3.514 124.128 120.570 0.073 0.000 2.293 77 I HA 0.108 4.278 4.170 -0.000 0.000 0.299 77 I C 1.545 177.717 176.117 0.092 0.000 1.153 77 I CA -0.110 61.228 61.300 0.063 0.000 1.302 77 I CB 0.876 38.880 38.000 0.006 0.000 1.460 77 I HN 0.806 nan 8.210 nan 0.000 0.552 78 A N 6.645 129.522 122.820 0.096 0.000 1.930 78 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 78 A C 1.278 178.932 177.584 0.118 0.000 1.175 78 A CA 1.108 53.205 52.037 0.101 0.000 0.627 78 A CB 0.068 19.127 19.000 0.099 0.000 0.815 78 A HN 0.738 nan 8.150 nan 0.000 0.443 79 R N -1.112 119.469 120.500 0.134 0.000 2.563 79 R HA 0.559 4.899 4.340 -0.000 0.000 0.262 79 R C -2.379 174.008 176.300 0.146 0.000 1.128 79 R CA -0.533 55.656 56.100 0.149 0.000 0.969 79 R CB 0.863 31.252 30.300 0.149 0.000 1.251 79 R HN 0.186 nan 8.270 nan 0.000 0.442 80 I N 3.287 123.965 120.570 0.180 0.000 2.439 80 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 80 I C -1.075 175.160 176.117 0.197 0.000 1.021 80 I CA -0.898 60.476 61.300 0.123 0.000 1.091 80 I CB 2.122 40.129 38.000 0.012 0.000 1.242 80 I HN 0.497 nan 8.210 nan 0.000 0.439 81 D N 7.210 127.685 120.400 0.126 0.000 2.233 81 D HA 0.617 5.257 4.640 -0.000 0.000 0.240 81 D C -0.569 175.797 176.300 0.109 0.000 1.074 81 D CA 0.091 54.175 54.000 0.140 0.000 0.838 81 D CB 1.752 42.606 40.800 0.090 0.000 1.124 81 D HN 0.285 nan 8.370 nan 0.000 0.475 82 I N 2.146 122.825 120.570 0.181 0.000 2.478 82 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 82 I C -0.905 175.315 176.117 0.172 0.000 1.042 82 I CA -0.943 60.423 61.300 0.110 0.000 1.067 82 I CB 2.102 40.109 38.000 0.011 0.000 1.233 82 I HN -0.061 nan 8.210 nan 0.000 0.431 83 V N 5.619 125.633 119.914 0.167 0.000 2.445 83 V HA 0.631 4.751 4.120 -0.000 0.000 0.283 83 V C 0.778 176.976 176.094 0.173 0.000 1.014 83 V CA 0.051 62.441 62.300 0.151 0.000 0.852 83 V CB 0.701 32.589 31.823 0.108 0.000 1.021 83 V HN 1.136 nan 8.190 nan 0.000 0.435 84 G N 5.163 114.066 108.800 0.172 0.000 2.602 84 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.310 84 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.310 84 G C 1.068 176.082 174.900 0.190 0.000 1.183 84 G CA 1.176 46.362 45.100 0.145 0.000 0.979 84 G HN 1.365 nan 8.290 nan 0.000 0.545 85 T N -0.690 113.921 114.554 0.095 0.000 3.129 85 T HA 0.664 5.013 4.350 -0.000 0.000 0.251 85 T C 0.703 175.469 174.700 0.111 0.000 1.117 85 T CA 1.488 63.566 62.100 -0.038 0.000 1.034 85 T CB 0.177 68.986 68.868 -0.099 0.000 0.968 85 T HN 1.951 nan 8.240 nan 0.000 0.526 86 A N 0.483 123.488 122.820 0.308 0.000 2.355 86 A HA 0.956 5.275 4.320 -0.000 0.000 0.324 86 A C -0.376 177.413 177.584 0.342 0.000 1.117 86 A CA -0.673 51.565 52.037 0.335 0.000 0.785 86 A CB 1.569 20.671 19.000 0.171 0.000 1.254 86 A HN 0.893 nan 8.150 nan 0.000 0.453 87 A N 0.610 123.573 122.820 0.240 0.000 2.594 87 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 87 A C -0.363 177.252 177.584 0.051 0.000 1.071 87 A CA 0.136 52.190 52.037 0.028 0.000 0.685 87 A CB 1.173 19.958 19.000 -0.359 0.000 1.285 87 A HN 2.156 nan 8.150 nan 0.000 0.405 88 S N 0.174 115.899 115.700 0.043 0.000 2.566 88 S HA 0.949 5.419 4.470 -0.000 0.000 0.298 88 S C -0.333 174.324 174.600 0.094 0.000 1.083 88 S CA -0.082 58.173 58.200 0.093 0.000 0.978 88 S CB 1.875 65.132 63.200 0.096 0.000 1.073 88 S HN 2.359 nan 8.310 nan 0.000 0.491 89 A N 1.477 124.405 122.820 0.181 0.000 2.539 89 A HA 0.852 5.172 4.320 -0.000 0.000 0.296 89 A C -0.760 177.028 177.584 0.340 0.000 1.073 89 A CA -0.954 51.187 52.037 0.174 0.000 0.700 89 A CB 1.642 20.644 19.000 0.003 0.000 1.296 89 A HN 0.950 nan 8.150 nan 0.000 0.405 90 R N 1.569 122.226 120.500 0.261 0.000 2.534 90 R HA 0.755 5.095 4.340 -0.000 0.000 0.301 90 R C -1.770 174.611 176.300 0.134 0.000 0.961 90 R CA -0.473 55.740 56.100 0.189 0.000 0.871 90 R CB 0.913 31.334 30.300 0.201 0.000 1.170 90 R HN 0.681 nan 8.270 nan 0.000 0.446 91 I N 3.194 123.846 120.570 0.137 0.000 2.499 91 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 91 I C -1.134 175.069 176.117 0.143 0.000 1.048 91 I CA -0.977 60.425 61.300 0.170 0.000 1.062 91 I CB 2.402 40.575 38.000 0.288 0.000 1.238 91 I HN 0.574 nan 8.210 nan 0.000 0.426 92 D N 3.775 124.252 120.400 0.128 0.000 2.256 92 D HA 0.573 5.213 4.640 -0.000 0.000 0.246 92 D C -0.841 175.551 176.300 0.154 0.000 1.042 92 D CA -0.090 53.989 54.000 0.133 0.000 0.841 92 D CB 2.116 42.961 40.800 0.074 0.000 1.223 92 D HN 0.358 nan 8.370 nan 0.000 0.470 93 T N 1.663 116.335 114.554 0.197 0.000 2.879 93 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 93 T C -1.156 173.624 174.700 0.132 0.000 0.993 93 T CA -0.855 61.363 62.100 0.196 0.000 0.975 93 T CB 1.326 70.378 68.868 0.308 0.000 0.981 93 T HN 0.146 nan 8.240 nan 0.000 0.439 94 D N 1.994 122.437 120.400 0.072 0.000 2.185 94 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 94 D C -0.060 176.254 176.300 0.022 0.000 1.027 94 D CA -0.172 53.839 54.000 0.017 0.000 0.861 94 D CB 1.125 41.924 40.800 -0.002 0.000 1.202 94 D HN 0.549 nan 8.370 nan 0.000 0.453 95 D N 0.910 121.301 120.400 -0.014 0.000 2.746 95 D HA -0.213 4.427 4.640 -0.000 0.000 0.236 95 D C -0.194 176.100 176.300 -0.010 0.000 1.129 95 D CA 0.472 54.454 54.000 -0.030 0.000 0.691 95 D CB -1.090 39.696 40.800 -0.024 0.000 1.077 95 D HN 0.384 nan 8.370 nan 0.000 0.432 96 I N 0.107 120.687 120.570 0.018 0.000 2.330 96 I HA 0.107 4.277 4.170 -0.000 0.000 0.286 96 I C 0.222 176.279 176.117 -0.100 0.000 1.025 96 I CA -0.082 61.245 61.300 0.044 0.000 1.197 96 I CB 0.615 38.742 38.000 0.211 0.000 1.358 96 I HN 0.045 nan 8.210 nan 0.000 0.467 97 S N 5.250 120.836 115.700 -0.190 0.000 3.549 97 S HA -0.214 4.256 4.470 -0.000 0.000 0.366 97 S C 1.091 175.426 174.600 -0.442 0.000 1.012 97 S CA 1.024 59.033 58.200 -0.318 0.000 1.141 97 S CB -1.466 61.296 63.200 -0.730 0.000 0.910 97 S HN 1.427 nan 8.310 nan 0.000 0.471 98 G N -1.470 107.114 108.800 -0.360 0.000 2.159 98 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.256 98 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.256 98 G C -0.123 174.408 174.900 -0.615 0.000 0.977 98 G CA 0.314 45.122 45.100 -0.487 0.000 0.652 98 G HN 0.631 nan 8.290 nan 0.000 0.531 99 F N -0.533 119.253 119.950 -0.274 0.000 2.556 99 F HA 0.830 5.357 4.527 -0.000 0.000 0.327 99 F C 0.542 176.076 175.800 -0.443 0.000 1.059 99 F CA -1.257 56.480 58.000 -0.439 0.000 0.953 99 F CB 1.782 40.350 39.000 -0.720 0.000 1.227 99 F HN 0.096 nan 8.300 nan 0.000 0.478 100 R N 1.419 121.748 120.500 -0.284 0.000 2.513 100 R HA 0.687 5.027 4.340 -0.000 0.000 0.301 100 R C -2.123 174.024 176.300 -0.255 0.000 0.968 100 R CA -0.328 55.651 56.100 -0.202 0.000 0.872 100 R CB 0.884 31.130 30.300 -0.091 0.000 1.177 100 R HN 0.503 nan 8.270 nan 0.000 0.444 101 F N 0.748 120.853 119.950 0.257 0.000 2.593 101 F HA 0.508 5.035 4.527 0.000 0.000 0.320 101 F C -0.075 175.904 175.800 0.299 0.000 1.060 101 F CA -0.692 57.484 58.000 0.294 0.000 0.940 101 F CB 2.808 41.921 39.000 0.187 0.000 1.268 101 F HN 0.296 nan 8.300 nan 0.000 0.475 102 T N 1.390 116.244 114.554 0.501 0.000 2.841 102 T HA 0.390 4.739 4.350 -0.000 0.000 0.285 102 T C -1.429 173.291 174.700 0.033 0.000 0.991 102 T CA -0.754 61.468 62.100 0.203 0.000 0.966 102 T CB 1.150 70.107 68.868 0.148 0.000 0.962 102 T HN 0.296 nan 8.240 nan 0.000 0.438 103 D N 1.940 122.275 120.400 -0.109 0.000 2.256 103 D HA 0.480 5.120 4.640 -0.000 0.000 0.246 103 D C -0.857 175.155 176.300 -0.481 0.000 1.042 103 D CA -0.292 53.566 54.000 -0.237 0.000 0.841 103 D CB 1.467 42.166 40.800 -0.168 0.000 1.223 103 D HN 0.293 nan 8.370 nan 0.000 0.470 104 F N 1.459 121.306 119.950 -0.173 0.000 2.444 104 F HA 0.444 4.971 4.527 -0.000 0.000 0.342 104 F C -0.138 175.468 175.800 -0.323 0.000 1.121 104 F CA -0.785 57.150 58.000 -0.109 0.000 0.997 104 F CB 0.975 39.958 39.000 -0.027 0.000 1.130 104 F HN 0.109 nan 8.300 nan 0.000 0.454 105 F N 1.969 122.016 119.950 0.163 0.000 2.469 105 F HA 0.447 4.974 4.527 -0.000 0.000 0.332 105 F C 0.056 175.896 175.800 0.066 0.000 1.103 105 F CA -0.926 57.108 58.000 0.056 0.000 0.979 105 F CB 1.297 40.258 39.000 -0.065 0.000 1.137 105 F HN 0.295 nan 8.300 nan 0.000 0.463 106 N N 3.333 122.172 118.700 0.231 0.000 2.408 106 N HA 0.616 5.356 4.740 -0.000 0.000 0.280 106 N C -1.315 174.302 175.510 0.179 0.000 1.002 106 N CA -0.411 52.743 53.050 0.173 0.000 0.907 106 N CB 1.565 40.129 38.487 0.129 0.000 1.161 106 N HN 0.386 nan 8.380 nan 0.000 0.488 107 L N 1.918 123.247 121.223 0.175 0.000 2.354 107 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 107 L C -0.399 176.682 176.870 0.351 0.000 1.005 107 L CA -0.512 54.465 54.840 0.228 0.000 0.819 107 L CB 1.817 43.989 42.059 0.190 0.000 1.311 107 L HN 0.235 nan 8.230 nan 0.000 0.423 108 L N 1.477 122.880 121.223 0.300 0.000 2.354 108 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 108 L C -0.297 176.488 176.870 -0.142 0.000 1.008 108 L CA -0.775 54.152 54.840 0.146 0.000 0.819 108 L CB 2.236 44.324 42.059 0.047 0.000 1.339 108 L HN 0.512 nan 8.230 nan 0.000 0.420 109 K N 2.085 122.080 120.400 -0.674 0.000 2.231 109 K HA 0.420 4.740 4.320 -0.000 0.000 0.275 109 K C -1.335 174.971 176.600 -0.490 0.000 1.105 109 K CA -0.358 55.291 56.287 -1.063 0.000 0.931 109 K CB 0.663 32.159 32.500 -1.673 0.000 1.296 109 K HN 0.323 nan 8.250 nan 0.000 0.446 110 V N 4.765 124.491 119.914 -0.312 0.000 2.350 110 V HA 0.098 4.218 4.120 -0.000 0.000 0.276 110 V C 0.097 176.099 176.094 -0.153 0.000 1.028 110 V CA -0.521 61.676 62.300 -0.172 0.000 0.860 110 V CB 0.959 32.727 31.823 -0.092 0.000 0.990 110 V HN 0.935 nan 8.190 nan 0.000 0.453 111 E N 3.909 124.031 120.200 -0.131 0.000 2.269 111 E HA -0.288 4.062 4.350 -0.000 0.000 0.223 111 E C 1.248 177.778 176.600 -0.116 0.000 1.244 111 E CA 0.554 56.893 56.400 -0.100 0.000 0.713 111 E CB -1.189 28.472 29.700 -0.065 0.000 1.178 111 E HN 1.432 nan 8.360 nan 0.000 0.370 112 G N -1.153 107.545 108.800 -0.170 0.000 2.179 112 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 112 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 112 G C 0.017 174.800 174.900 -0.196 0.000 0.977 112 G CA 0.698 45.694 45.100 -0.173 0.000 0.641 112 G HN 0.257 nan 8.290 nan 0.000 0.533 113 K N -1.162 119.104 120.400 -0.223 0.000 2.427 113 K HA 0.525 4.844 4.320 -0.000 0.000 0.252 113 K C -0.647 175.833 176.600 -0.200 0.000 0.931 113 K CA -0.863 55.332 56.287 -0.154 0.000 0.793 113 K CB 1.351 33.817 32.500 -0.056 0.000 1.211 113 K HN 0.355 nan 8.250 nan 0.000 0.426 114 W N 1.119 122.386 121.300 -0.055 0.000 2.238 114 W HA 0.456 5.116 4.660 -0.000 0.000 0.321 114 W C 0.990 177.461 176.519 -0.080 0.000 1.293 114 W CA 0.461 57.764 57.345 -0.070 0.000 1.204 114 W CB 1.263 30.664 29.460 -0.099 0.000 1.167 114 W HN 0.548 nan 8.180 nan 0.000 0.553 115 T N 2.432 117.095 114.554 0.181 0.000 2.952 115 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 115 T C -1.136 173.609 174.700 0.075 0.000 1.064 115 T CA -0.711 61.433 62.100 0.074 0.000 1.008 115 T CB 0.713 69.612 68.868 0.052 0.000 1.078 115 T HN 0.083 nan 8.240 nan 0.000 0.459 116 V N 6.124 126.021 119.914 -0.027 0.000 2.479 116 V HA 0.161 4.280 4.120 -0.000 0.000 0.281 116 V C 1.625 177.821 176.094 0.170 0.000 1.031 116 V CA 0.309 62.626 62.300 0.028 0.000 1.038 116 V CB 0.908 32.616 31.823 -0.192 0.000 0.981 116 V HN 0.835 nan 8.190 nan 0.000 0.478 117 V N 1.542 121.560 119.914 0.173 0.000 3.661 117 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 117 V C 0.612 176.802 176.094 0.160 0.000 1.315 117 V CA 0.673 63.069 62.300 0.160 0.000 1.072 117 V CB 0.667 32.560 31.823 0.117 0.000 0.830 117 V HN 0.740 nan 8.190 nan 0.000 0.443 118 S N 0.465 116.273 115.700 0.180 0.000 2.562 118 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 118 S C -1.189 173.476 174.600 0.108 0.000 1.160 118 S CA -0.666 57.618 58.200 0.139 0.000 0.933 118 S CB 1.809 65.081 63.200 0.120 0.000 1.100 118 S HN 0.575 nan 8.310 nan 0.000 0.468 119 K N 5.006 125.422 120.400 0.027 0.000 2.324 119 K HA 0.735 5.055 4.320 -0.000 0.000 0.253 119 K C -0.816 175.732 176.600 -0.086 0.000 0.932 119 K CA -0.873 55.291 56.287 -0.205 0.000 0.799 119 K CB 1.130 33.440 32.500 -0.316 0.000 1.154 119 K HN 0.782 nan 8.250 nan 0.000 0.425 120 I N 0.462 120.979 120.570 -0.089 0.000 3.002 120 I HA 0.679 4.849 4.170 -0.000 0.000 0.310 120 I C -1.478 174.672 176.117 0.056 0.000 1.087 120 I CA -1.141 60.176 61.300 0.029 0.000 1.017 120 I CB 1.891 39.930 38.000 0.066 0.000 1.226 120 I HN 0.702 nan 8.210 nan 0.000 0.443 121 Y N 0.405 120.703 120.300 -0.004 0.000 2.571 121 Y HA 0.702 5.252 4.550 -0.000 0.000 0.341 121 Y C -1.462 174.516 175.900 0.131 0.000 1.076 121 Y CA -1.218 56.886 58.100 0.006 0.000 1.029 121 Y CB 0.851 39.252 38.460 -0.098 0.000 1.308 121 Y HN 0.828 nan 8.280 nan 0.000 0.461 122 H N 0.451 119.614 119.070 0.156 0.000 2.489 122 H HA 0.645 5.201 4.556 -0.000 0.000 0.343 122 H C -1.273 174.205 175.328 0.249 0.000 1.086 122 H CA -0.514 55.578 56.048 0.073 0.000 1.198 122 H CB 1.933 31.663 29.762 -0.054 0.000 1.490 122 H HN 0.857 nan 8.280 nan 0.000 0.504 123 T N 5.668 120.008 114.554 -0.356 0.000 2.743 123 T HA 0.186 4.536 4.350 -0.000 0.000 0.293 123 T C -0.147 174.222 174.700 -0.552 0.000 0.945 123 T CA -0.624 61.355 62.100 -0.203 0.000 1.030 123 T CB 0.028 68.912 68.868 0.027 0.000 0.912 123 T HN 0.534 nan 8.240 nan 0.000 0.483 124 H N 3.404 122.360 119.070 -0.189 0.000 2.547 124 H HA 0.271 4.827 4.556 -0.000 0.000 0.362 124 H C -1.581 173.726 175.328 -0.034 0.000 1.181 124 H CA -1.402 54.625 56.048 -0.036 0.000 1.376 124 H CB 0.718 30.506 29.762 0.042 0.000 1.488 124 H HN 0.474 nan 8.280 nan 0.000 0.583 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.146 63.100 0.077 0.000 0.800 125 P CB 0.000 31.748 31.700 0.081 0.000 0.726