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 1hn4_1_A DATA FIRST_RESID -5 DATA SEQUENCE GISSRXALWQ FRSMIKcAIP GSHPLMDFNN YGcYcGLGGS GTPVDELDRc DATA SEQUENCE cETHDNcYRD AKNLDScKFL VDNPYTESYS YScSNTEITc NSKNNAcEAF DATA SEQUENCE IcNcDRNAAI cFSKAPYNKE HKNLDTKKYc 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.990 3.960 0.049 0.000 0.244 -5 G C 0.000 175.071 174.900 0.285 0.000 0.946 -5 G CA 0.000 45.203 45.100 0.172 0.000 0.502 -4 I N 1.608 122.311 120.570 0.221 0.000 2.740 -4 I HA 0.790 4.990 4.170 0.049 0.000 0.303 -4 I C 0.070 176.278 176.117 0.153 0.000 1.044 -4 I CA -0.885 60.518 61.300 0.171 0.000 1.064 -4 I CB 2.282 40.291 38.000 0.014 0.000 1.249 -4 I HN 0.195 nan 8.210 nan 0.000 0.433 -3 S N 3.193 118.984 115.700 0.152 0.000 2.689 -3 S HA 0.420 4.919 4.470 0.049 0.000 0.306 -3 S C 0.473 175.165 174.600 0.153 0.000 1.104 -3 S CA -0.521 57.782 58.200 0.171 0.000 0.973 -3 S CB 1.745 65.065 63.200 0.201 0.000 1.121 -3 S HN 0.629 nan 8.310 nan 0.000 0.523 -2 S N 0.751 116.540 115.700 0.149 0.000 2.383 -2 S HA 0.057 4.557 4.470 0.049 0.000 0.227 -2 S C 1.202 175.914 174.600 0.187 0.000 1.026 -2 S CA 0.533 58.826 58.200 0.154 0.000 0.981 -2 S CB -0.356 62.905 63.200 0.103 0.000 0.818 -2 S HN 0.516 nan 8.310 nan 0.000 0.472 2 L N -0.400 120.947 121.223 0.207 0.000 2.083 2 L HA -0.169 4.200 4.340 0.049 0.000 0.209 2 L C 2.458 179.500 176.870 0.286 0.000 1.083 2 L CA 1.882 56.881 54.840 0.266 0.000 0.752 2 L CB -0.255 41.949 42.059 0.241 0.000 0.899 2 L HN 0.796 nan 8.230 nan 0.000 0.433 3 W N 0.760 122.125 121.300 0.107 0.000 2.388 3 W HA -0.237 4.454 4.660 0.050 0.000 0.294 3 W C 2.385 178.961 176.519 0.096 0.000 1.212 3 W CA 1.539 58.936 57.345 0.086 0.000 1.271 3 W CB 0.065 29.559 29.460 0.057 0.000 1.126 3 W HN 0.245 nan 8.180 nan 0.000 0.535 4 Q N -0.017 119.906 119.800 0.205 0.000 2.079 4 Q HA -0.189 4.181 4.340 0.049 0.000 0.200 4 Q C 2.106 178.203 176.000 0.162 0.000 0.974 4 Q CA 1.682 57.564 55.803 0.133 0.000 0.840 4 Q CB -1.267 27.398 28.738 -0.121 0.000 0.898 4 Q HN 0.224 nan 8.270 nan 0.000 0.430 5 F N 0.871 120.837 119.950 0.027 0.000 2.134 5 F HA -0.104 4.452 4.527 0.048 0.000 0.299 5 F C 2.201 177.941 175.800 -0.101 0.000 1.097 5 F CA 1.739 59.729 58.000 -0.017 0.000 1.264 5 F CB -0.419 38.608 39.000 0.046 0.000 1.001 5 F HN 0.069 nan 8.300 nan 0.000 0.479 6 R N -0.328 120.045 120.500 -0.212 0.000 2.091 6 R HA -0.182 4.188 4.340 0.049 0.000 0.238 6 R C 2.556 178.643 176.300 -0.355 0.000 1.136 6 R CA 1.696 57.569 56.100 -0.379 0.000 0.959 6 R CB -0.793 29.250 30.300 -0.429 0.000 0.856 6 R HN 0.361 nan 8.270 nan 0.000 0.437 7 S N 0.062 115.594 115.700 -0.280 0.000 2.368 7 S HA -0.149 4.351 4.470 0.049 0.000 0.225 7 S C 2.026 176.603 174.600 -0.038 0.000 1.030 7 S CA 1.469 59.603 58.200 -0.110 0.000 0.999 7 S CB -0.100 63.165 63.200 0.108 0.000 0.844 7 S HN 0.375 nan 8.310 nan 0.000 0.459 8 M N 0.383 119.874 119.600 -0.181 0.000 2.117 8 M HA -0.069 4.441 4.480 0.049 0.000 0.262 8 M C 2.039 178.176 176.300 -0.272 0.000 1.065 8 M CA 1.466 56.567 55.300 -0.333 0.000 1.114 8 M CB -0.546 31.791 32.600 -0.439 0.000 1.361 8 M HN 0.392 nan 8.290 nan 0.000 0.408 9 I N -0.079 120.271 120.570 -0.367 0.000 2.226 9 I HA -0.291 3.908 4.170 0.049 0.000 0.245 9 I C 2.350 178.372 176.117 -0.160 0.000 1.100 9 I CA 1.039 62.147 61.300 -0.319 0.000 1.374 9 I CB -0.454 37.314 38.000 -0.387 0.000 1.057 9 I HN 0.204 nan 8.210 nan 0.000 0.413 10 K N 0.094 120.404 120.400 -0.149 0.000 2.147 10 K HA -0.182 4.168 4.320 0.049 0.000 0.205 10 K C 2.235 178.798 176.600 -0.062 0.000 1.049 10 K CA 1.256 57.479 56.287 -0.106 0.000 0.936 10 K CB -0.861 31.572 32.500 -0.112 0.000 0.722 10 K HN 0.430 nan 8.250 nan 0.000 0.446 11 c N 0.963 119.542 118.600 -0.034 0.000 2.462 11 c HA 0.037 4.637 4.570 0.049 0.000 0.278 11 c C 2.855 176.932 174.090 -0.021 0.000 1.253 11 c CA 1.243 57.580 56.329 0.012 0.000 1.713 11 c CB -0.846 41.726 42.510 0.104 0.000 2.049 11 c HN 0.525 nan 8.230 nan 0.000 0.477 12 A N -0.170 122.614 122.820 -0.059 0.000 1.969 12 A HA 0.218 4.568 4.320 0.049 0.000 0.218 12 A C 1.022 178.580 177.584 -0.043 0.000 1.169 12 A CA 1.115 53.116 52.037 -0.061 0.000 0.635 12 A CB -0.405 18.532 19.000 -0.104 0.000 0.810 12 A HN 0.672 nan 8.150 nan 0.000 0.445 13 I N 0.622 121.165 120.570 -0.045 0.000 2.502 13 I HA 0.243 4.443 4.170 0.049 0.000 0.276 13 I C -2.837 173.245 176.117 -0.058 0.000 1.057 13 I CA -2.194 59.089 61.300 -0.028 0.000 1.163 13 I CB 1.777 39.791 38.000 0.022 0.000 1.288 13 I HN -0.062 nan 8.210 nan 0.000 0.479 14 P HA 0.083 nan 4.420 nan 0.000 0.264 14 P C 1.002 178.236 177.300 -0.109 0.000 1.193 14 P CA 0.739 63.797 63.100 -0.071 0.000 0.763 14 P CB 0.727 32.400 31.700 -0.046 0.000 0.810 15 G N 1.969 110.675 108.800 -0.156 0.000 2.179 15 G HA2 -0.250 3.740 3.960 0.049 0.000 0.260 15 G HA3 -0.250 3.740 3.960 0.049 0.000 0.260 15 G C 0.395 175.006 174.900 -0.480 0.000 0.977 15 G CA 0.286 45.240 45.100 -0.242 0.000 0.641 15 G HN 0.767 nan 8.290 nan 0.000 0.533 16 S N 0.301 115.776 115.700 -0.376 0.000 2.593 16 S HA 0.590 5.090 4.470 0.049 0.000 0.269 16 S C -0.057 174.180 174.600 -0.604 0.000 1.334 16 S CA -0.276 57.689 58.200 -0.392 0.000 1.015 16 S CB 0.966 64.105 63.200 -0.102 0.000 0.912 16 S HN 0.399 nan 8.310 nan 0.000 0.541 17 H N 1.467 120.473 119.070 -0.106 0.000 2.716 17 H HA 0.292 4.877 4.556 0.048 0.000 0.260 17 H C -2.254 173.021 175.328 -0.087 0.000 1.280 17 H CA -1.768 54.226 56.048 -0.090 0.000 1.506 17 H CB 0.818 30.523 29.762 -0.095 0.000 1.514 17 H HN 0.445 nan 8.280 nan 0.000 0.502 18 P HA -0.257 nan 4.420 nan 0.000 0.219 18 P C 1.854 179.236 177.300 0.137 0.000 1.161 18 P CA 0.972 64.162 63.100 0.150 0.000 0.909 18 P CB 0.485 32.201 31.700 0.026 0.000 0.793 19 L N -1.610 119.664 121.223 0.086 0.000 2.017 19 L HA -0.136 4.234 4.340 0.049 0.000 0.208 19 L C 2.484 179.393 176.870 0.064 0.000 1.073 19 L CA 1.863 56.762 54.840 0.097 0.000 0.745 19 L CB -1.017 41.096 42.059 0.089 0.000 0.894 19 L HN -0.096 nan 8.230 nan 0.000 0.432 20 M N -1.106 118.511 119.600 0.029 0.000 2.117 20 M HA -0.217 4.292 4.480 0.049 0.000 0.262 20 M C 1.484 177.747 176.300 -0.062 0.000 1.065 20 M CA 2.216 57.512 55.300 -0.006 0.000 1.114 20 M CB -0.280 32.311 32.600 -0.016 0.000 1.361 20 M HN 0.297 nan 8.290 nan 0.000 0.408 21 D N -0.457 119.812 120.400 -0.217 0.000 2.162 21 D HA -0.027 4.643 4.640 0.049 0.000 0.205 21 D C 1.195 177.178 176.300 -0.529 0.000 0.964 21 D CA 1.360 55.035 54.000 -0.541 0.000 0.847 21 D CB -0.058 40.014 40.800 -1.215 0.000 0.988 21 D HN 0.443 nan 8.370 nan 0.000 0.480 22 F N -0.360 119.633 119.950 0.071 0.000 2.706 22 F HA 0.243 4.798 4.527 0.048 0.000 0.313 22 F C 1.509 177.372 175.800 0.105 0.000 1.096 22 F CA -0.472 57.545 58.000 0.028 0.000 1.219 22 F CB -0.235 38.720 39.000 -0.074 0.000 1.051 22 F HN -0.224 nan 8.300 nan 0.000 0.568 23 N N 0.928 119.771 118.700 0.238 0.000 2.467 23 N HA -0.043 4.727 4.740 0.049 0.000 0.184 23 N C 0.117 175.727 175.510 0.166 0.000 1.106 23 N CA 0.567 53.740 53.050 0.205 0.000 0.892 23 N CB -0.006 38.577 38.487 0.161 0.000 0.969 23 N HN 0.285 nan 8.380 nan 0.000 0.454 24 N N -0.585 118.215 118.700 0.167 0.000 2.639 24 N HA 0.006 4.775 4.740 0.049 0.000 0.265 24 N C -1.926 173.668 175.510 0.140 0.000 1.689 24 N CA -0.301 52.821 53.050 0.121 0.000 0.813 24 N CB 0.056 38.588 38.487 0.075 0.000 1.353 24 N HN 0.031 nan 8.380 nan 0.000 0.510 25 Y N 0.970 121.287 120.300 0.028 0.000 2.425 25 Y HA 0.565 5.151 4.550 0.060 0.000 0.344 25 Y C 0.732 176.618 175.900 -0.024 0.000 0.969 25 Y CA 0.875 58.965 58.100 -0.017 0.000 1.052 25 Y CB 1.483 39.927 38.460 -0.027 0.000 1.215 25 Y HN 0.404 nan 8.280 nan 0.000 0.451 26 G N 2.698 111.315 108.800 -0.305 0.000 2.578 26 G HA2 -0.325 3.664 3.960 0.049 0.000 0.275 26 G HA3 -0.325 3.664 3.960 0.049 0.000 0.275 26 G C 0.671 175.522 174.900 -0.082 0.000 1.271 26 G CA 0.110 45.098 45.100 -0.188 0.000 0.941 26 G HN 0.935 nan 8.290 nan 0.000 0.564 27 c N -1.588 116.988 118.600 -0.040 0.000 2.674 27 c HA 0.422 5.021 4.570 0.049 0.000 0.276 27 c C 1.940 175.816 174.090 -0.357 0.000 1.300 27 c CA 1.285 57.510 56.329 -0.173 0.000 1.732 27 c CB -0.892 41.509 42.510 -0.180 0.000 2.076 27 c HN 0.501 nan 8.230 nan 0.000 0.548 28 Y N -1.328 119.021 120.300 0.083 0.000 2.430 28 Y HA 0.263 4.841 4.550 0.047 0.000 0.254 28 Y C 1.291 177.278 175.900 0.145 0.000 1.088 28 Y CA -0.332 57.831 58.100 0.104 0.000 1.267 28 Y CB -0.091 38.430 38.460 0.102 0.000 1.204 28 Y HN 0.090 nan 8.280 nan 0.000 0.515 29 c N 2.303 121.074 118.600 0.285 0.000 2.416 29 c HA 0.686 5.286 4.570 0.049 0.000 0.355 29 c C 1.071 175.306 174.090 0.242 0.000 1.211 29 c CA 0.322 56.817 56.329 0.277 0.000 1.699 29 c CB -1.256 41.406 42.510 0.253 0.000 2.310 29 c HN 0.739 nan 8.230 nan 0.000 0.539 30 G N 2.931 111.878 108.800 0.246 0.000 2.357 30 G HA2 0.142 4.131 3.960 0.049 0.000 0.289 30 G HA3 0.142 4.131 3.960 0.049 0.000 0.289 30 G C -1.375 173.624 174.900 0.165 0.000 1.302 30 G CA -1.082 44.135 45.100 0.195 0.000 0.936 30 G HN 0.551 nan 8.290 nan 0.000 0.513 31 L N 1.846 123.143 121.223 0.124 0.000 2.361 31 L HA 0.509 4.878 4.340 0.049 0.000 0.278 31 L C 1.388 178.304 176.870 0.076 0.000 1.113 31 L CA 1.052 55.950 54.840 0.096 0.000 0.849 31 L CB 0.100 42.211 42.059 0.086 0.000 1.155 31 L HN 2.120 nan 8.230 nan 0.000 0.452 32 G N 2.707 111.555 108.800 0.080 0.000 2.615 32 G HA2 0.218 4.208 3.960 0.049 0.000 0.218 32 G HA3 0.218 4.208 3.960 0.049 0.000 0.218 32 G C -0.219 174.718 174.900 0.061 0.000 1.339 32 G CA -0.454 44.689 45.100 0.073 0.000 0.884 32 G HN 1.230 nan 8.290 nan 0.000 0.559 33 G N -2.261 106.518 108.800 -0.036 0.000 2.340 33 G HA2 0.761 4.751 3.960 0.049 0.000 0.300 33 G HA3 0.761 4.751 3.960 0.049 0.000 0.300 33 G C -0.537 174.127 174.900 -0.393 0.000 1.488 33 G CA 1.002 45.886 45.100 -0.360 0.000 0.878 33 G HN 2.813 nan 8.290 nan 0.000 0.618 34 S N -0.995 114.282 115.700 -0.704 0.000 2.588 34 S HA 0.987 5.487 4.470 0.049 0.000 0.269 34 S C 0.675 175.136 174.600 -0.231 0.000 1.157 34 S CA 0.509 58.544 58.200 -0.274 0.000 0.824 34 S CB 1.332 64.456 63.200 -0.127 0.000 1.126 34 S HN 2.988 nan 8.310 nan 0.000 0.464 35 G N 0.975 109.790 108.800 0.025 0.000 2.539 35 G HA2 -0.052 3.938 3.960 0.049 0.000 0.256 35 G HA3 -0.052 3.938 3.960 0.049 0.000 0.256 35 G C -0.282 174.762 174.900 0.240 0.000 1.233 35 G CA -0.019 45.132 45.100 0.085 0.000 0.936 35 G HN 1.681 nan 8.290 nan 0.000 0.571 36 T N 4.169 118.837 114.554 0.190 0.000 2.797 36 T HA 0.644 5.024 4.350 0.049 0.000 0.279 36 T C -2.286 172.556 174.700 0.236 0.000 0.991 36 T CA -0.459 61.767 62.100 0.210 0.000 0.979 36 T CB 2.152 71.083 68.868 0.105 0.000 0.943 36 T HN 0.647 nan 8.240 nan 0.000 0.444 37 P HA 0.050 nan 4.420 nan 0.000 0.265 37 P C 1.120 178.474 177.300 0.089 0.000 1.193 37 P CA -0.225 63.012 63.100 0.229 0.000 0.765 37 P CB 0.719 32.503 31.700 0.141 0.000 0.823 38 V N -0.776 119.141 119.914 0.004 0.000 3.406 38 V HA 0.071 4.221 4.120 0.049 0.000 0.263 38 V C 0.383 176.439 176.094 -0.063 0.000 1.172 38 V CA 1.141 63.360 62.300 -0.135 0.000 1.140 38 V CB -1.062 30.462 31.823 -0.498 0.000 0.784 38 V HN 0.623 nan 8.190 nan 0.000 0.467 39 D N -1.988 118.444 120.400 0.053 0.000 2.779 39 D HA 0.120 4.790 4.640 0.049 0.000 0.331 39 D C 0.863 177.237 176.300 0.123 0.000 1.331 39 D CA -0.021 54.060 54.000 0.134 0.000 0.866 39 D CB 0.989 41.947 40.800 0.263 0.000 1.409 39 D HN -0.002 nan 8.370 nan 0.000 0.486 40 E N -0.842 119.425 120.200 0.112 0.000 2.058 40 E HA -0.209 4.171 4.350 0.049 0.000 0.194 40 E C 1.864 178.514 176.600 0.083 0.000 0.997 40 E CA 1.207 57.658 56.400 0.085 0.000 0.801 40 E CB -0.052 29.692 29.700 0.074 0.000 0.746 40 E HN 0.345 nan 8.360 nan 0.000 0.450 41 L N 1.583 122.848 121.223 0.070 0.000 2.017 41 L HA -0.178 4.191 4.340 0.049 0.000 0.208 41 L C 1.926 178.802 176.870 0.011 0.000 1.073 41 L CA 2.279 57.099 54.840 -0.033 0.000 0.745 41 L CB -0.726 41.193 42.059 -0.233 0.000 0.894 41 L HN 0.151 nan 8.230 nan 0.000 0.432 42 D N -0.599 119.889 120.400 0.147 0.000 2.144 42 D HA -0.182 4.488 4.640 0.049 0.000 0.199 42 D C 2.307 178.703 176.300 0.159 0.000 0.984 42 D CA 1.096 55.222 54.000 0.210 0.000 0.834 42 D CB 0.032 40.971 40.800 0.230 0.000 0.955 42 D HN 0.331 nan 8.370 nan 0.000 0.465 43 R N -0.600 119.964 120.500 0.106 0.000 2.115 43 R HA -0.050 4.320 4.340 0.049 0.000 0.230 43 R C 2.545 178.890 176.300 0.075 0.000 1.111 43 R CA 0.894 57.026 56.100 0.054 0.000 0.976 43 R CB -0.424 29.901 30.300 0.042 0.000 0.870 43 R HN 0.291 nan 8.270 nan 0.000 0.445 44 c N -0.254 118.426 118.600 0.133 0.000 2.429 44 c HA -0.155 4.445 4.570 0.049 0.000 0.277 44 c C 2.902 177.175 174.090 0.306 0.000 1.262 44 c CA 0.354 56.814 56.329 0.220 0.000 1.733 44 c CB -0.788 41.952 42.510 0.384 0.000 2.010 44 c HN 0.620 nan 8.230 nan 0.000 0.483 45 c N 0.038 118.837 118.600 0.331 0.000 2.446 45 c HA -0.110 4.490 4.570 0.049 0.000 0.277 45 c C 2.737 176.965 174.090 0.230 0.000 1.275 45 c CA 0.992 57.551 56.329 0.383 0.000 1.727 45 c CB -1.347 41.372 42.510 0.348 0.000 2.010 45 c HN 0.649 nan 8.230 nan 0.000 0.486 46 E N 0.826 121.055 120.200 0.049 0.000 2.077 46 E HA -0.188 4.191 4.350 0.049 0.000 0.193 46 E C 1.976 178.510 176.600 -0.110 0.000 0.989 46 E CA 1.644 57.882 56.400 -0.271 0.000 0.800 46 E CB -0.204 29.089 29.700 -0.678 0.000 0.746 46 E HN 0.562 nan 8.360 nan 0.000 0.452 47 T N -0.063 114.479 114.554 -0.020 0.000 2.746 47 T HA -0.175 4.205 4.350 0.049 0.000 0.267 47 T C 1.656 176.399 174.700 0.072 0.000 1.039 47 T CA 1.447 63.554 62.100 0.011 0.000 1.142 47 T CB -0.483 68.396 68.868 0.019 0.000 0.866 47 T HN 0.422 nan 8.240 nan 0.000 0.444 48 H N 0.866 119.925 119.070 -0.018 0.000 2.319 48 H HA -0.125 4.460 4.556 0.048 0.000 0.299 48 H C 1.722 177.040 175.328 -0.017 0.000 1.092 48 H CA 1.392 57.404 56.048 -0.060 0.000 1.302 48 H CB 0.118 29.827 29.762 -0.088 0.000 1.373 48 H HN 0.236 nan 8.280 nan 0.000 0.497 49 D N 0.230 120.614 120.400 -0.027 0.000 2.144 49 D HA -0.136 4.534 4.640 0.049 0.000 0.199 49 D C 1.875 178.196 176.300 0.035 0.000 0.984 49 D CA 0.654 54.628 54.000 -0.043 0.000 0.834 49 D CB -0.379 40.452 40.800 0.052 0.000 0.955 49 D HN 0.415 nan 8.370 nan 0.000 0.465 50 N N 0.146 118.860 118.700 0.023 0.000 2.244 50 N HA -0.111 4.659 4.740 0.049 0.000 0.183 50 N C 1.895 177.449 175.510 0.074 0.000 1.016 50 N CA 0.364 53.433 53.050 0.032 0.000 0.866 50 N CB -0.629 37.859 38.487 0.001 0.000 0.980 50 N HN 0.221 nan 8.380 nan 0.000 0.430 51 c N 0.289 118.948 118.600 0.100 0.000 2.440 51 c HA -0.089 4.511 4.570 0.049 0.000 0.278 51 c C 2.536 176.782 174.090 0.261 0.000 1.295 51 c CA 0.270 56.706 56.329 0.177 0.000 1.738 51 c CB -1.373 41.211 42.510 0.124 0.000 1.987 51 c HN 0.430 nan 8.230 nan 0.000 0.492 52 Y N 1.606 121.913 120.300 0.012 0.000 2.293 52 Y HA -0.028 4.552 4.550 0.050 0.000 0.291 52 Y C 2.543 178.438 175.900 -0.010 0.000 1.137 52 Y CA 1.652 59.745 58.100 -0.012 0.000 1.202 52 Y CB -0.443 37.932 38.460 -0.142 0.000 0.990 52 Y HN 0.308 nan 8.280 nan 0.000 0.537 53 R N -0.241 120.274 120.500 0.025 0.000 2.096 53 R HA -0.151 4.219 4.340 0.049 0.000 0.235 53 R C 1.706 177.933 176.300 -0.122 0.000 1.127 53 R CA 1.499 57.562 56.100 -0.061 0.000 0.968 53 R CB -0.329 29.970 30.300 -0.002 0.000 0.861 53 R HN 0.305 nan 8.270 nan 0.000 0.440 54 D N 0.716 121.080 120.400 -0.060 0.000 2.117 54 D HA -0.111 4.559 4.640 0.049 0.000 0.197 54 D C 1.870 177.938 176.300 -0.386 0.000 0.987 54 D CA 1.525 55.449 54.000 -0.127 0.000 0.829 54 D CB -0.300 40.538 40.800 0.063 0.000 0.961 54 D HN 0.229 nan 8.370 nan 0.000 0.460 55 A N 1.160 123.759 122.820 -0.369 0.000 1.883 55 A HA -0.231 4.118 4.320 0.049 0.000 0.217 55 A C 2.028 179.321 177.584 -0.485 0.000 1.186 55 A CA 1.608 53.309 52.037 -0.561 0.000 0.624 55 A CB -0.477 18.424 19.000 -0.164 0.000 0.822 55 A HN 0.158 nan 8.150 nan 0.000 0.444 56 K N -0.292 119.834 120.400 -0.456 0.000 2.280 56 K HA -0.094 4.256 4.320 0.049 0.000 0.202 56 K C 1.013 177.432 176.600 -0.302 0.000 1.047 56 K CA 1.167 57.222 56.287 -0.386 0.000 0.942 56 K CB -0.160 32.130 32.500 -0.350 0.000 0.739 56 K HN 0.404 nan 8.250 nan 0.000 0.457 57 N N 0.612 119.139 118.700 -0.289 0.000 2.412 57 N HA 0.020 4.790 4.740 0.049 0.000 0.184 57 N C 0.175 175.530 175.510 -0.260 0.000 1.101 57 N CA 0.359 53.269 53.050 -0.233 0.000 0.881 57 N CB 0.185 38.560 38.487 -0.186 0.000 0.969 57 N HN 0.121 nan 8.380 nan 0.000 0.459 58 L N 1.386 122.402 121.223 -0.344 0.000 2.410 58 L HA 0.049 4.419 4.340 0.049 0.000 0.273 58 L C 1.215 177.915 176.870 -0.283 0.000 1.152 58 L CA -0.401 54.239 54.840 -0.332 0.000 0.855 58 L CB 0.683 42.484 42.059 -0.429 0.000 1.129 58 L HN -0.131 nan 8.230 nan 0.000 0.463 59 D N 0.507 120.777 120.400 -0.217 0.000 2.149 59 D HA -0.164 4.506 4.640 0.049 0.000 0.198 59 D C 2.074 178.232 176.300 -0.236 0.000 0.990 59 D CA 1.746 55.631 54.000 -0.191 0.000 0.839 59 D CB 0.096 40.817 40.800 -0.131 0.000 0.948 59 D HN 0.692 nan 8.370 nan 0.000 0.460 60 S N -0.905 114.655 115.700 -0.233 0.000 2.507 60 S HA -0.101 4.399 4.470 0.049 0.000 0.235 60 S C 1.780 176.064 174.600 -0.527 0.000 0.988 60 S CA 0.361 58.418 58.200 -0.239 0.000 0.944 60 S CB -0.360 62.768 63.200 -0.120 0.000 0.762 60 S HN 0.231 nan 8.310 nan 0.000 0.526 61 c N 1.290 119.521 118.600 -0.614 0.000 2.884 61 c HA 0.422 5.022 4.570 0.049 0.000 0.287 61 c C 2.081 175.639 174.090 -0.888 0.000 1.310 61 c CA -0.863 54.905 56.329 -0.935 0.000 1.725 61 c CB -1.083 41.122 42.510 -0.509 0.000 2.060 61 c HN 0.593 nan 8.230 nan 0.000 0.618 62 K N 1.788 121.792 120.400 -0.660 0.000 2.160 62 K HA -0.179 4.171 4.320 0.049 0.000 0.206 62 K C 1.406 177.847 176.600 -0.266 0.000 1.047 62 K CA 1.580 57.645 56.287 -0.369 0.000 0.930 62 K CB -0.239 32.126 32.500 -0.225 0.000 0.720 62 K HN 0.727 nan 8.250 nan 0.000 0.450 63 F N -0.133 119.779 119.950 -0.063 0.000 2.494 63 F HA -0.041 4.516 4.527 0.049 0.000 0.298 63 F C 1.303 177.050 175.800 -0.088 0.000 1.106 63 F CA 0.612 58.572 58.000 -0.066 0.000 1.452 63 F CB -0.975 37.992 39.000 -0.055 0.000 1.085 63 F HN -0.110 nan 8.300 nan 0.000 0.569 64 L N 0.491 121.816 121.223 0.170 0.000 2.478 64 L HA 0.025 4.394 4.340 0.049 0.000 0.223 64 L C 2.779 179.657 176.870 0.014 0.000 1.140 64 L CA 0.556 55.471 54.840 0.126 0.000 0.842 64 L CB -0.781 41.298 42.059 0.034 0.000 0.953 64 L HN 0.295 nan 8.230 nan 0.000 0.452 65 V N -0.835 119.068 119.914 -0.018 0.000 2.515 65 V HA -0.247 3.903 4.120 0.049 0.000 0.250 65 V C 1.677 177.769 176.094 -0.003 0.000 1.058 65 V CA 2.447 64.734 62.300 -0.021 0.000 1.064 65 V CB -0.167 31.635 31.823 -0.036 0.000 0.675 65 V HN 0.311 nan 8.190 nan 0.000 0.461 66 D N -0.867 119.530 120.400 -0.005 0.000 2.498 66 D HA 0.117 4.787 4.640 0.049 0.000 0.223 66 D C -0.289 175.957 176.300 -0.090 0.000 1.125 66 D CA 0.222 54.217 54.000 -0.008 0.000 0.835 66 D CB 0.382 41.189 40.800 0.013 0.000 1.086 66 D HN 0.602 nan 8.370 nan 0.000 0.510 67 N N 1.240 119.833 118.700 -0.178 0.000 2.703 67 N HA 0.173 4.943 4.740 0.049 0.000 0.283 67 N C -2.212 172.989 175.510 -0.516 0.000 1.851 67 N CA -0.907 51.822 53.050 -0.535 0.000 0.826 67 N CB 1.990 40.265 38.487 -0.353 0.000 1.239 67 N HN -0.082 nan 8.380 nan 0.000 0.495 68 P HA -0.126 nan 4.420 nan 0.000 0.218 68 P C 1.143 178.386 177.300 -0.095 0.000 1.149 68 P CA 1.125 64.167 63.100 -0.098 0.000 0.817 68 P CB -0.072 31.656 31.700 0.046 0.000 0.785 69 Y N -1.577 118.766 120.300 0.071 0.000 2.583 69 Y HA 0.089 4.669 4.550 0.049 0.000 0.293 69 Y C 1.602 177.509 175.900 0.012 0.000 1.157 69 Y CA 0.897 59.023 58.100 0.044 0.000 1.315 69 Y CB -2.148 36.333 38.460 0.034 0.000 1.021 69 Y HN -0.063 nan 8.280 nan 0.000 0.536 70 T N -3.316 111.146 114.554 -0.154 0.000 3.107 70 T HA 0.141 4.521 4.350 0.049 0.000 0.249 70 T C 0.201 174.824 174.700 -0.128 0.000 1.096 70 T CA -0.101 61.952 62.100 -0.078 0.000 1.012 70 T CB -0.015 68.747 68.868 -0.177 0.000 0.977 70 T HN 0.169 nan 8.240 nan 0.000 0.527 71 E N 1.889 122.025 120.200 -0.107 0.000 2.238 71 E HA 0.593 4.973 4.350 0.049 0.000 0.267 71 E C -0.954 175.650 176.600 0.007 0.000 0.887 71 E CA -0.442 55.898 56.400 -0.100 0.000 0.769 71 E CB 2.202 31.818 29.700 -0.141 0.000 1.187 71 E HN 0.451 nan 8.360 nan 0.000 0.416 72 S N 1.015 116.720 115.700 0.007 0.000 2.543 72 S HA 0.539 5.038 4.470 0.049 0.000 0.271 72 S C -0.839 173.777 174.600 0.027 0.000 1.148 72 S CA -0.983 57.201 58.200 -0.027 0.000 0.914 72 S CB 0.463 63.633 63.200 -0.050 0.000 1.096 72 S HN 0.433 nan 8.310 nan 0.000 0.471 73 Y N 0.545 120.926 120.300 0.134 0.000 2.392 73 Y HA 0.858 5.437 4.550 0.049 0.000 0.323 73 Y C 0.289 176.280 175.900 0.152 0.000 1.291 73 Y CA -1.182 56.998 58.100 0.134 0.000 1.345 73 Y CB 0.516 39.064 38.460 0.146 0.000 1.320 73 Y HN 0.765 nan 8.280 nan 0.000 0.518 74 S N 1.144 117.112 115.700 0.448 0.000 2.503 74 S HA 0.706 5.206 4.470 0.049 0.000 0.301 74 S C -1.555 173.308 174.600 0.439 0.000 1.087 74 S CA -0.474 57.922 58.200 0.327 0.000 1.042 74 S CB 0.368 63.665 63.200 0.161 0.000 1.043 74 S HN 0.888 nan 8.310 nan 0.000 0.489 75 Y N 0.838 121.277 120.300 0.232 0.000 2.597 75 Y HA 0.781 5.362 4.550 0.050 0.000 0.340 75 Y C -1.186 174.773 175.900 0.100 0.000 1.097 75 Y CA -0.848 57.348 58.100 0.159 0.000 1.037 75 Y CB 0.953 39.532 38.460 0.199 0.000 1.305 75 Y HN 0.449 nan 8.280 nan 0.000 0.463 76 S N 1.814 117.454 115.700 -0.101 0.000 2.482 76 S HA 0.529 5.028 4.470 0.049 0.000 0.303 76 S C -1.460 173.100 174.600 -0.066 0.000 1.091 76 S CA -0.674 57.393 58.200 -0.223 0.000 1.057 76 S CB 1.344 64.507 63.200 -0.061 0.000 1.031 76 S HN 0.915 nan 8.310 nan 0.000 0.485 77 c N 3.486 122.006 118.600 -0.133 0.000 2.298 77 c HA 0.787 5.387 4.570 0.049 0.000 0.323 77 c C -0.238 173.862 174.090 0.017 0.000 1.284 77 c CA -0.207 56.161 56.329 0.066 0.000 1.577 77 c CB -0.531 42.042 42.510 0.106 0.000 2.249 77 c HN 0.776 nan 8.230 nan 0.000 0.497 78 S N 6.024 121.745 115.700 0.034 0.000 2.789 78 S HA 0.421 4.920 4.470 0.049 0.000 0.286 78 S C -0.529 174.080 174.600 0.014 0.000 1.153 78 S CA -0.475 57.733 58.200 0.014 0.000 1.084 78 S CB 0.574 63.779 63.200 0.009 0.000 1.036 78 S HN 0.930 nan 8.310 nan 0.000 0.484 79 N N 2.628 121.333 118.700 0.009 0.000 2.714 79 N HA -0.220 4.550 4.740 0.049 0.000 0.253 79 N C 0.730 176.243 175.510 0.005 0.000 1.024 79 N CA 1.499 54.551 53.050 0.004 0.000 0.726 79 N CB -1.881 36.607 38.487 0.002 0.000 0.908 79 N HN 1.219 nan 8.380 nan 0.000 0.542 80 T N -5.226 109.334 114.554 0.010 0.000 6.974 80 T HA -0.298 4.082 4.350 0.049 0.000 0.287 80 T C -0.133 174.573 174.700 0.009 0.000 2.146 80 T CA 1.720 63.823 62.100 0.006 0.000 3.451 80 T CB -0.990 67.873 68.868 -0.007 0.000 1.630 80 T HN 0.465 nan 8.240 nan 0.000 1.173 81 E N 0.929 121.141 120.200 0.020 0.000 2.227 81 E HA 0.635 5.015 4.350 0.049 0.000 0.282 81 E C 0.381 177.017 176.600 0.060 0.000 1.015 81 E CA -0.594 55.819 56.400 0.021 0.000 0.823 81 E CB 1.378 31.087 29.700 0.015 0.000 1.081 81 E HN 0.662 nan 8.360 nan 0.000 0.396 82 I N 1.939 122.536 120.570 0.046 0.000 2.336 82 I HA 0.204 4.404 4.170 0.049 0.000 0.292 82 I C 0.026 176.193 176.117 0.083 0.000 0.991 82 I CA -0.230 61.129 61.300 0.099 0.000 1.227 82 I CB 1.383 39.356 38.000 -0.045 0.000 1.366 82 I HN 0.159 nan 8.210 nan 0.000 0.466 83 T N 4.848 119.503 114.554 0.168 0.000 2.890 83 T HA 0.249 4.628 4.350 0.049 0.000 0.295 83 T C -0.448 174.338 174.700 0.143 0.000 0.993 83 T CA -0.342 61.818 62.100 0.099 0.000 0.979 83 T CB 0.801 69.709 68.868 0.067 0.000 0.967 83 T HN 0.500 nan 8.240 nan 0.000 0.441 84 c N 4.138 122.779 118.600 0.068 0.000 2.632 84 c HA 0.242 4.842 4.570 0.049 0.000 0.415 84 c C 1.345 175.481 174.090 0.077 0.000 1.332 84 c CA -0.816 55.554 56.329 0.067 0.000 1.874 84 c CB -0.726 41.753 42.510 -0.052 0.000 2.596 84 c HN 0.778 nan 8.230 nan 0.000 0.590 85 N N 1.630 120.400 118.700 0.116 0.000 2.458 85 N HA -0.045 4.725 4.740 0.049 0.000 0.258 85 N C 1.293 176.843 175.510 0.067 0.000 1.219 85 N CA 0.459 53.563 53.050 0.089 0.000 0.902 85 N CB 1.008 39.559 38.487 0.106 0.000 1.076 85 N HN 0.860 nan 8.380 nan 0.000 0.455 86 S N 3.287 119.017 115.700 0.049 0.000 2.469 86 S HA -0.075 4.424 4.470 0.049 0.000 0.238 86 S C 1.203 175.832 174.600 0.047 0.000 0.998 86 S CA 0.887 59.112 58.200 0.040 0.000 0.957 86 S CB 0.009 63.227 63.200 0.029 0.000 0.764 86 S HN 0.613 nan 8.310 nan 0.000 0.514 87 K N 1.207 121.640 120.400 0.055 0.000 2.432 87 K HA 0.144 4.494 4.320 0.049 0.000 0.196 87 K C 0.078 176.721 176.600 0.073 0.000 1.038 87 K CA -0.041 56.280 56.287 0.056 0.000 0.986 87 K CB -0.220 32.310 32.500 0.051 0.000 0.782 87 K HN 0.528 nan 8.250 nan 0.000 0.485 88 N N 2.635 121.390 118.700 0.091 0.000 2.412 88 N HA -0.068 4.702 4.740 0.049 0.000 0.254 88 N C -0.191 175.381 175.510 0.105 0.000 1.232 88 N CA -0.390 52.731 53.050 0.117 0.000 0.880 88 N CB 0.365 38.933 38.487 0.134 0.000 1.076 88 N HN 0.213 nan 8.380 nan 0.000 0.458 89 N N 1.144 119.916 118.700 0.120 0.000 2.347 89 N HA 0.171 4.941 4.740 0.049 0.000 0.253 89 N C 0.811 176.399 175.510 0.130 0.000 1.274 89 N CA -0.308 52.812 53.050 0.117 0.000 0.941 89 N CB 0.243 38.811 38.487 0.136 0.000 1.200 89 N HN 0.477 nan 8.380 nan 0.000 0.514 90 A N -0.353 122.534 122.820 0.112 0.000 1.903 90 A HA -0.247 4.103 4.320 0.049 0.000 0.219 90 A C 2.468 180.129 177.584 0.129 0.000 1.191 90 A CA 2.017 54.114 52.037 0.100 0.000 0.638 90 A CB -1.470 17.564 19.000 0.057 0.000 0.823 90 A HN 0.846 nan 8.150 nan 0.000 0.451 91 c N -0.265 118.420 118.600 0.140 0.000 2.453 91 c HA -0.085 4.514 4.570 0.049 0.000 0.277 91 c C 2.598 176.834 174.090 0.244 0.000 1.262 91 c CA 1.500 57.917 56.329 0.148 0.000 1.718 91 c CB -1.428 41.186 42.510 0.173 0.000 2.031 91 c HN 0.709 nan 8.230 nan 0.000 0.480 92 E N 0.826 121.191 120.200 0.274 0.000 2.118 92 E HA -0.166 4.214 4.350 0.049 0.000 0.195 92 E C 2.404 179.124 176.600 0.201 0.000 0.992 92 E CA 1.421 57.995 56.400 0.290 0.000 0.804 92 E CB -0.316 29.546 29.700 0.271 0.000 0.741 92 E HN 0.765 nan 8.360 nan 0.000 0.458 93 A N 1.034 123.945 122.820 0.151 0.000 1.902 93 A HA -0.182 4.168 4.320 0.049 0.000 0.217 93 A C 1.984 179.592 177.584 0.040 0.000 1.181 93 A CA 1.067 53.145 52.037 0.068 0.000 0.623 93 A CB -0.702 18.343 19.000 0.075 0.000 0.818 93 A HN 0.296 nan 8.150 nan 0.000 0.443 94 F N 0.574 120.515 119.950 -0.015 0.000 2.102 94 F HA -0.128 4.428 4.527 0.049 0.000 0.298 94 F C 2.010 177.790 175.800 -0.034 0.000 1.105 94 F CA 1.681 59.663 58.000 -0.030 0.000 1.239 94 F CB -0.174 38.811 39.000 -0.025 0.000 0.991 94 F HN 0.172 nan 8.300 nan 0.000 0.474 95 I N -1.061 119.672 120.570 0.273 0.000 2.226 95 I HA -0.345 3.855 4.170 0.049 0.000 0.245 95 I C 2.782 178.840 176.117 -0.098 0.000 1.100 95 I CA 1.197 62.632 61.300 0.225 0.000 1.374 95 I CB -0.780 37.449 38.000 0.382 0.000 1.057 95 I HN 0.346 nan 8.210 nan 0.000 0.413 96 c N 1.269 119.627 118.600 -0.404 0.000 2.413 96 c HA -0.210 4.389 4.570 0.049 0.000 0.276 96 c C 2.704 176.491 174.090 -0.505 0.000 1.248 96 c CA 1.941 57.684 56.329 -0.977 0.000 1.742 96 c CB -1.337 40.634 42.510 -0.898 0.000 2.017 96 c HN 0.566 nan 8.230 nan 0.000 0.481 97 N N -0.418 118.075 118.700 -0.345 0.000 2.188 97 N HA -0.105 4.665 4.740 0.049 0.000 0.184 97 N C 1.716 177.043 175.510 -0.306 0.000 1.018 97 N CA 2.197 55.057 53.050 -0.316 0.000 0.858 97 N CB -0.517 37.761 38.487 -0.349 0.000 0.989 97 N HN 0.626 nan 8.380 nan 0.000 0.426 98 c N 0.219 118.655 118.600 -0.273 0.000 2.432 98 c HA -0.062 4.538 4.570 0.049 0.000 0.277 98 c C 2.126 176.095 174.090 -0.201 0.000 1.249 98 c CA 0.677 56.916 56.329 -0.150 0.000 1.725 98 c CB -1.038 41.502 42.510 0.051 0.000 2.028 98 c HN 0.526 nan 8.230 nan 0.000 0.477 99 D N -0.004 120.259 120.400 -0.228 0.000 2.117 99 D HA -0.110 4.560 4.640 0.049 0.000 0.198 99 D C 2.303 178.420 176.300 -0.305 0.000 0.982 99 D CA 0.897 54.696 54.000 -0.336 0.000 0.828 99 D CB -0.503 40.249 40.800 -0.080 0.000 0.967 99 D HN 0.481 nan 8.370 nan 0.000 0.464 100 R N 0.586 120.905 120.500 -0.300 0.000 2.073 100 R HA -0.112 4.258 4.340 0.049 0.000 0.234 100 R C 1.729 177.866 176.300 -0.273 0.000 1.134 100 R CA 1.203 57.135 56.100 -0.280 0.000 0.952 100 R CB 0.009 30.160 30.300 -0.247 0.000 0.850 100 R HN 0.044 nan 8.270 nan 0.000 0.433 101 N N 0.557 119.097 118.700 -0.266 0.000 2.166 101 N HA -0.151 4.619 4.740 0.049 0.000 0.186 101 N C 1.557 176.886 175.510 -0.301 0.000 1.019 101 N CA 1.575 54.483 53.050 -0.235 0.000 0.856 101 N CB -0.355 38.015 38.487 -0.196 0.000 0.993 101 N HN 0.356 nan 8.380 nan 0.000 0.426 102 A N 0.880 123.425 122.820 -0.457 0.000 1.873 102 A HA 0.055 4.405 4.320 0.049 0.000 0.215 102 A C 2.373 179.376 177.584 -0.967 0.000 1.186 102 A CA 1.901 53.507 52.037 -0.718 0.000 0.616 102 A CB -0.919 17.379 19.000 -1.169 0.000 0.823 102 A HN 0.303 nan 8.150 nan 0.000 0.442 103 A N 0.023 122.421 122.820 -0.702 0.000 1.908 103 A HA -0.123 4.227 4.320 0.049 0.000 0.218 103 A C 2.133 179.493 177.584 -0.373 0.000 1.181 103 A CA 1.640 53.299 52.037 -0.631 0.000 0.627 103 A CB -0.657 18.093 19.000 -0.416 0.000 0.818 103 A HN 0.511 nan 8.150 nan 0.000 0.445 104 I N -1.082 119.325 120.570 -0.272 0.000 2.226 104 I HA -0.288 3.912 4.170 0.049 0.000 0.245 104 I C 2.696 178.756 176.117 -0.095 0.000 1.100 104 I CA 1.189 62.398 61.300 -0.151 0.000 1.374 104 I CB -0.509 37.413 38.000 -0.129 0.000 1.057 104 I HN 0.549 nan 8.210 nan 0.000 0.413 105 c N 1.001 119.532 118.600 -0.115 0.000 2.413 105 c HA -0.222 4.377 4.570 0.049 0.000 0.276 105 c C 2.846 177.023 174.090 0.146 0.000 1.236 105 c CA 0.750 57.082 56.329 0.006 0.000 1.735 105 c CB -1.061 41.456 42.510 0.012 0.000 2.031 105 c HN 0.424 nan 8.230 nan 0.000 0.474 106 F N 2.196 122.046 119.950 -0.166 0.000 2.126 106 F HA -0.094 4.466 4.527 0.055 0.000 0.299 106 F C 2.905 178.654 175.800 -0.085 0.000 1.096 106 F CA 1.752 59.626 58.000 -0.209 0.000 1.255 106 F CB -1.597 37.086 39.000 -0.529 0.000 0.997 106 F HN 0.413 nan 8.300 nan 0.000 0.479 107 S N -0.372 115.394 115.700 0.110 0.000 2.442 107 S HA -0.155 4.345 4.470 0.049 0.000 0.236 107 S C 1.533 176.168 174.600 0.057 0.000 1.007 107 S CA 1.008 59.247 58.200 0.064 0.000 0.965 107 S CB -0.452 62.750 63.200 0.004 0.000 0.773 107 S HN 0.465 nan 8.310 nan 0.000 0.504 108 K N 0.663 121.097 120.400 0.057 0.000 2.374 108 K HA 0.461 4.811 4.320 0.049 0.000 0.202 108 K C 0.316 176.951 176.600 0.060 0.000 1.040 108 K CA 0.246 56.560 56.287 0.046 0.000 1.085 108 K CB 0.817 33.333 32.500 0.026 0.000 0.873 108 K HN 0.410 nan 8.250 nan 0.000 0.539 109 A N 3.191 126.060 122.820 0.082 0.000 2.310 109 A HA 0.406 4.756 4.320 0.049 0.000 0.299 109 A C -2.334 175.306 177.584 0.093 0.000 1.147 109 A CA -1.490 50.594 52.037 0.079 0.000 0.818 109 A CB 0.039 19.084 19.000 0.075 0.000 1.096 109 A HN -0.053 nan 8.150 nan 0.000 0.495 110 P HA 0.095 nan 4.420 nan 0.000 0.272 110 P C -1.392 175.989 177.300 0.134 0.000 1.223 110 P CA 0.233 63.395 63.100 0.104 0.000 0.784 110 P CB 0.405 32.152 31.700 0.079 0.000 0.923 111 Y N 2.293 122.613 120.300 0.033 0.000 2.334 111 Y HA 0.281 4.865 4.550 0.056 0.000 0.336 111 Y C -0.167 175.790 175.900 0.096 0.000 0.960 111 Y CA -0.580 57.544 58.100 0.040 0.000 1.164 111 Y CB 0.769 39.215 38.460 -0.023 0.000 1.155 111 Y HN 0.233 nan 8.280 nan 0.000 0.478 112 N N 5.584 124.259 118.700 -0.043 0.000 2.546 112 N HA 0.142 4.912 4.740 0.049 0.000 0.238 112 N C 0.949 176.350 175.510 -0.182 0.000 0.984 112 N CA 0.079 53.065 53.050 -0.107 0.000 0.935 112 N CB 1.747 40.063 38.487 -0.285 0.000 1.122 112 N HN 0.869 nan 8.380 nan 0.000 0.510 113 K N 1.827 122.215 120.400 -0.021 0.000 2.218 113 K HA -0.168 4.182 4.320 0.049 0.000 0.205 113 K C 1.364 177.884 176.600 -0.134 0.000 1.046 113 K CA 1.283 57.580 56.287 0.016 0.000 0.933 113 K CB -0.341 32.207 32.500 0.080 0.000 0.728 113 K HN 0.416 nan 8.250 nan 0.000 0.454 114 E N -0.027 120.035 120.200 -0.231 0.000 2.268 114 E HA -0.114 4.266 4.350 0.049 0.000 0.195 114 E C 1.335 177.775 176.600 -0.266 0.000 0.995 114 E CA 1.035 57.285 56.400 -0.250 0.000 0.836 114 E CB -0.227 29.302 29.700 -0.285 0.000 0.763 114 E HN 0.917 nan 8.360 nan 0.000 0.491 115 H N -0.260 118.541 119.070 -0.447 0.000 2.539 115 H HA 0.151 4.725 4.556 0.030 0.000 0.269 115 H C 0.693 175.507 175.328 -0.857 0.000 0.980 115 H CA -0.279 55.353 56.048 -0.694 0.000 1.152 115 H CB 0.558 29.808 29.762 -0.852 0.000 1.407 115 H HN -0.135 nan 8.280 nan 0.000 0.564 116 K N 1.615 121.730 120.400 -0.475 0.000 2.276 116 K HA -0.013 4.336 4.320 0.049 0.000 0.283 116 K C 0.085 176.592 176.600 -0.156 0.000 1.044 116 K CA -0.080 56.052 56.287 -0.258 0.000 0.944 116 K CB 0.335 32.825 32.500 -0.017 0.000 1.012 116 K HN 0.356 nan 8.250 nan 0.000 0.472 117 N N 2.911 121.551 118.700 -0.100 0.000 2.740 117 N HA -0.213 4.556 4.740 0.049 0.000 0.248 117 N C -0.723 174.721 175.510 -0.110 0.000 1.062 117 N CA -0.147 52.861 53.050 -0.069 0.000 0.704 117 N CB -0.557 37.906 38.487 -0.039 0.000 0.968 117 N HN 0.415 nan 8.380 nan 0.000 0.547 118 L N 1.236 122.357 121.223 -0.170 0.000 2.483 118 L HA 0.087 4.456 4.340 0.049 0.000 0.276 118 L C 0.586 177.382 176.870 -0.123 0.000 1.213 118 L CA 0.548 55.254 54.840 -0.222 0.000 0.843 118 L CB 0.594 42.471 42.059 -0.304 0.000 1.107 118 L HN 0.131 nan 8.230 nan 0.000 0.487 119 D N 1.646 121.992 120.400 -0.091 0.000 2.498 119 D HA 0.000 4.670 4.640 0.049 0.000 0.229 119 D C 1.334 177.687 176.300 0.088 0.000 1.188 119 D CA 0.602 54.623 54.000 0.036 0.000 1.028 119 D CB 0.373 41.246 40.800 0.121 0.000 1.087 119 D HN 0.732 nan 8.370 nan 0.000 0.510 120 T N -0.127 114.439 114.554 0.021 0.000 2.822 120 T HA -0.223 4.157 4.350 0.049 0.000 0.270 120 T C 1.665 176.383 174.700 0.029 0.000 1.064 120 T CA 1.645 63.753 62.100 0.013 0.000 1.131 120 T CB -0.428 68.423 68.868 -0.029 0.000 0.858 120 T HN 0.331 nan 8.240 nan 0.000 0.483 121 K N 0.879 121.299 120.400 0.033 0.000 2.665 121 K HA 0.358 4.708 4.320 0.049 0.000 0.214 121 K C 1.552 178.166 176.600 0.024 0.000 1.032 121 K CA 0.630 56.929 56.287 0.021 0.000 1.198 121 K CB -0.754 31.755 32.500 0.015 0.000 0.941 121 K HN 0.722 nan 8.250 nan 0.000 0.491 122 K N -2.318 118.111 120.400 0.048 0.000 2.824 122 K HA 0.129 4.478 4.320 0.049 0.000 0.178 122 K C 0.332 176.872 176.600 -0.098 0.000 1.749 122 K CA 0.164 56.441 56.287 -0.017 0.000 1.342 122 K CB 0.460 32.972 32.500 0.019 0.000 1.902 122 K HN 0.207 nan 8.250 nan 0.000 0.618 123 Y N 0.701 120.973 120.300 -0.047 0.000 2.458 123 Y HA 0.288 4.840 4.550 0.005 0.000 0.254 123 Y C 0.880 176.743 175.900 -0.061 0.000 1.120 123 Y CA -0.242 57.824 58.100 -0.056 0.000 1.282 123 Y CB 0.619 39.031 38.460 -0.079 0.000 1.109 123 Y HN 0.038 nan 8.280 nan 0.000 0.526 124 c N 0.000 118.642 118.600 0.070 0.000 2.653 124 c HA 0.000 4.600 4.570 0.049 0.000 0.325 124 c CA 0.000 56.330 56.329 0.002 0.000 1.963 124 c CB 0.000 42.473 42.510 -0.062 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568