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 2b16_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSFW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.003 174.990 0.021 0.000 1.270 10 C CA 0.000 59.031 59.018 0.022 0.000 1.963 10 C CB 0.000 nan 27.740 nan 0.000 2.134 11 P HA 0.279 nan 4.420 nan 0.000 0.236 11 P C -0.190 177.088 177.300 -0.038 0.000 1.177 11 P CA 0.858 64.000 63.100 0.070 0.000 0.773 11 P CB 0.236 32.048 31.700 0.188 0.000 0.878 12 L N -0.020 121.073 121.223 -0.218 0.000 2.438 12 L HA 0.605 4.945 4.340 0.001 0.000 0.270 12 L C -1.034 175.720 176.870 -0.193 0.000 0.972 12 L CA -0.714 53.952 54.840 -0.289 0.000 0.831 12 L CB 2.153 43.824 42.059 -0.648 0.000 1.273 12 L HN -0.224 nan 8.230 nan 0.000 0.405 13 M N 5.112 124.615 119.600 -0.161 0.000 2.518 13 M HA 0.654 5.134 4.480 0.001 0.000 0.300 13 M C -1.940 174.236 176.300 -0.207 0.000 1.175 13 M CA -0.632 54.531 55.300 -0.228 0.000 0.890 13 M CB 2.307 34.751 32.600 -0.259 0.000 1.710 13 M HN 0.378 nan 8.290 nan 0.000 0.453 14 V N 3.929 123.701 119.914 -0.236 0.000 2.540 14 V HA 0.563 4.683 4.120 0.001 0.000 0.302 14 V C -0.656 175.321 176.094 -0.194 0.000 1.035 14 V CA -0.815 61.377 62.300 -0.180 0.000 0.873 14 V CB 2.093 33.826 31.823 -0.150 0.000 0.992 14 V HN 0.838 nan 8.190 nan 0.000 0.428 15 K N 3.458 123.766 120.400 -0.153 0.000 2.397 15 K HA 0.824 5.144 4.320 0.001 0.000 0.253 15 K C -1.922 174.601 176.600 -0.129 0.000 0.932 15 K CA -0.482 55.722 56.287 -0.138 0.000 0.795 15 K CB 2.269 34.704 32.500 -0.109 0.000 1.159 15 K HN 0.478 nan 8.250 nan 0.000 0.424 16 V N 5.454 125.278 119.914 -0.150 0.000 2.588 16 V HA 0.478 4.599 4.120 0.001 0.000 0.304 16 V C -0.568 175.416 176.094 -0.183 0.000 1.042 16 V CA -0.887 61.300 62.300 -0.188 0.000 0.877 16 V CB 1.550 33.206 31.823 -0.279 0.000 0.996 16 V HN 0.710 nan 8.190 nan 0.000 0.425 17 L N 2.956 124.094 121.223 -0.142 0.000 2.333 17 L HA 0.674 5.014 4.340 0.001 0.000 0.269 17 L C -0.882 175.941 176.870 -0.078 0.000 1.010 17 L CA -0.626 54.160 54.840 -0.089 0.000 0.818 17 L CB 2.296 44.342 42.059 -0.023 0.000 1.306 17 L HN 0.603 nan 8.230 nan 0.000 0.430 18 D N 1.003 121.400 120.400 -0.005 0.000 2.392 18 D HA 0.394 5.035 4.640 0.001 0.000 0.228 18 D C 0.316 176.743 176.300 0.212 0.000 1.074 18 D CA -0.415 53.664 54.000 0.132 0.000 0.838 18 D CB 2.167 43.086 40.800 0.199 0.000 1.067 18 D HN 0.573 nan 8.370 nan 0.000 0.511 19 A N 3.207 126.200 122.820 0.288 0.000 2.208 19 A HA 0.082 4.402 4.320 0.001 0.000 0.209 19 A C 1.782 179.500 177.584 0.224 0.000 1.161 19 A CA 0.352 52.521 52.037 0.220 0.000 0.782 19 A CB 0.116 19.238 19.000 0.202 0.000 0.816 19 A HN 0.476 nan 8.150 nan 0.000 0.477 20 V N -0.400 119.709 119.914 0.325 0.000 2.500 20 V HA -0.071 4.050 4.120 0.001 0.000 0.243 20 V C 2.305 178.515 176.094 0.193 0.000 1.039 20 V CA 1.658 64.112 62.300 0.256 0.000 1.053 20 V CB -0.491 31.538 31.823 0.343 0.000 0.695 20 V HN 0.530 nan 8.190 nan 0.000 0.463 21 R N -0.040 120.585 120.500 0.209 0.000 2.308 21 R HA 0.315 4.656 4.340 0.001 0.000 0.202 21 R C 1.252 177.618 176.300 0.111 0.000 0.898 21 R CA 0.625 56.811 56.100 0.143 0.000 1.046 21 R CB 0.518 30.902 30.300 0.140 0.000 1.026 21 R HN 0.504 nan 8.270 nan 0.000 0.512 22 G N 1.878 110.749 108.800 0.117 0.000 2.324 22 G HA2 -0.245 3.716 3.960 0.001 0.000 0.292 22 G HA3 -0.245 3.716 3.960 0.001 0.000 0.292 22 G C -0.422 174.519 174.900 0.068 0.000 1.079 22 G CA 0.420 45.570 45.100 0.083 0.000 1.026 22 G HN 0.304 nan 8.290 nan 0.000 0.506 23 S N -0.205 115.538 115.700 0.072 0.000 2.615 23 S HA 0.773 5.243 4.470 0.001 0.000 0.269 23 S C -3.025 171.593 174.600 0.030 0.000 1.161 23 S CA -1.215 57.016 58.200 0.051 0.000 0.817 23 S CB 2.680 65.917 63.200 0.061 0.000 1.131 23 S HN 0.185 nan 8.310 nan 0.000 0.467 24 P HA 0.260 nan 4.420 nan 0.000 0.266 24 P C -1.158 176.116 177.300 -0.044 0.000 1.195 24 P CA -0.082 63.001 63.100 -0.028 0.000 0.768 24 P CB 0.086 31.774 31.700 -0.020 0.000 0.838 25 A N 4.452 127.175 122.820 -0.160 0.000 2.316 25 A HA 0.433 4.754 4.320 0.001 0.000 0.311 25 A C 0.204 177.674 177.584 -0.189 0.000 1.339 25 A CA -0.539 51.311 52.037 -0.312 0.000 0.960 25 A CB -0.713 17.748 19.000 -0.898 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.547 26 I N 1.978 122.542 120.570 -0.011 0.000 2.428 26 I HA 0.242 4.413 4.170 0.001 0.000 0.296 26 I C 0.856 176.988 176.117 0.025 0.000 0.985 26 I CA -0.416 60.884 61.300 0.000 0.000 1.260 26 I CB 1.139 39.155 38.000 0.026 0.000 1.389 26 I HN 0.816 nan 8.210 nan 0.000 0.484 27 N N 2.864 121.558 118.700 -0.010 0.000 2.776 27 N HA -0.151 4.590 4.740 0.001 0.000 0.250 27 N C -0.927 174.585 175.510 0.003 0.000 1.112 27 N CA 0.354 53.404 53.050 -0.001 0.000 0.733 27 N CB -0.754 37.745 38.487 0.020 0.000 1.097 27 N HN 0.324 nan 8.380 nan 0.000 0.558 28 V N 0.552 120.438 119.914 -0.047 0.000 2.461 28 V HA 0.648 4.769 4.120 0.001 0.000 0.275 28 V C 1.093 177.146 176.094 -0.067 0.000 1.047 28 V CA -0.291 61.966 62.300 -0.071 0.000 0.955 28 V CB 1.124 32.811 31.823 -0.226 0.000 0.988 28 V HN 0.403 nan 8.190 nan 0.000 0.471 29 A N 5.408 128.214 122.820 -0.023 0.000 2.401 29 A HA 0.620 4.940 4.320 0.001 0.000 0.259 29 A C -0.371 177.201 177.584 -0.021 0.000 1.103 29 A CA -0.189 51.835 52.037 -0.023 0.000 0.789 29 A CB 0.450 19.491 19.000 0.068 0.000 1.035 29 A HN 0.710 nan 8.150 nan 0.000 0.491 30 V N 4.572 124.418 119.914 -0.113 0.000 2.577 30 V HA 0.373 4.493 4.120 0.001 0.000 0.303 30 V C -0.541 175.420 176.094 -0.223 0.000 1.042 30 V CA -0.552 61.690 62.300 -0.096 0.000 0.872 30 V CB 1.577 33.325 31.823 -0.125 0.000 0.998 30 V HN 0.969 nan 8.190 nan 0.000 0.423 31 H N 2.931 121.906 119.070 -0.158 0.000 2.489 31 H HA 0.657 5.214 4.556 0.002 0.000 0.343 31 H C -1.137 173.953 175.328 -0.397 0.000 1.086 31 H CA -0.560 55.300 56.048 -0.314 0.000 1.198 31 H CB 2.614 32.172 29.762 -0.340 0.000 1.490 31 H HN 0.409 nan 8.280 nan 0.000 0.504 32 V N 4.493 124.193 119.914 -0.357 0.000 2.555 32 V HA 0.362 4.482 4.120 0.001 0.000 0.302 32 V C -0.583 175.321 176.094 -0.316 0.000 1.038 32 V CA -0.639 61.562 62.300 -0.165 0.000 0.887 32 V CB 1.172 33.059 31.823 0.107 0.000 0.991 32 V HN 0.493 nan 8.190 nan 0.000 0.434 33 F N 2.418 122.472 119.950 0.173 0.000 2.593 33 F HA 0.729 5.257 4.527 0.002 0.000 0.320 33 F C 0.129 176.072 175.800 0.239 0.000 1.060 33 F CA -0.826 57.313 58.000 0.232 0.000 0.940 33 F CB 1.979 41.065 39.000 0.142 0.000 1.268 33 F HN 0.314 nan 8.300 nan 0.000 0.475 34 R N 1.643 122.372 120.500 0.382 0.000 2.562 34 R HA 0.403 4.743 4.340 0.001 0.000 0.298 34 R C -0.965 175.361 176.300 0.043 0.000 0.961 34 R CA -0.930 55.138 56.100 -0.054 0.000 0.881 34 R CB 1.595 31.685 30.300 -0.351 0.000 1.159 34 R HN 0.717 nan 8.270 nan 0.000 0.450 35 K N 2.539 122.799 120.400 -0.233 0.000 2.379 35 K HA 0.257 4.578 4.320 0.001 0.000 0.284 35 K C -0.680 175.711 176.600 -0.349 0.000 1.044 35 K CA -0.053 55.899 56.287 -0.558 0.000 0.974 35 K CB 1.029 33.039 32.500 -0.816 0.000 0.962 35 K HN 0.651 nan 8.250 nan 0.000 0.474 36 A N 3.255 125.903 122.820 -0.286 0.000 2.242 36 A HA 0.529 4.850 4.320 0.001 0.000 0.304 36 A C 0.991 178.461 177.584 -0.191 0.000 1.100 36 A CA 0.165 52.095 52.037 -0.178 0.000 0.860 36 A CB 0.744 19.682 19.000 -0.103 0.000 1.168 36 A HN 0.908 nan 8.150 nan 0.000 0.503 37 A N 0.004 122.745 122.820 -0.132 0.000 1.972 37 A HA -0.107 4.213 4.320 0.001 0.000 0.219 37 A C 1.308 178.819 177.584 -0.122 0.000 1.169 37 A CA 2.039 54.004 52.037 -0.120 0.000 0.635 37 A CB -0.682 18.268 19.000 -0.084 0.000 0.810 37 A HN 0.877 nan 8.150 nan 0.000 0.446 38 D N -1.788 118.543 120.400 -0.115 0.000 2.324 38 D HA 0.253 4.894 4.640 0.001 0.000 0.235 38 D C 0.621 176.834 176.300 -0.145 0.000 1.095 38 D CA 1.442 55.378 54.000 -0.106 0.000 0.871 38 D CB -1.007 39.746 40.800 -0.078 0.000 0.906 38 D HN 0.782 nan 8.370 nan 0.000 0.522 39 D N -1.704 118.571 120.400 -0.208 0.000 2.876 39 D HA -0.194 4.447 4.640 0.001 0.000 0.196 39 D C 0.600 176.664 176.300 -0.395 0.000 1.014 39 D CA 1.281 55.107 54.000 -0.290 0.000 1.012 39 D CB -2.598 nan 40.800 nan 0.000 1.080 39 D HN 0.675 nan 8.370 nan 0.000 0.438 40 T N -3.662 110.710 114.554 -0.303 0.000 2.899 40 T HA 0.502 4.853 4.350 0.001 0.000 0.284 40 T C -0.025 174.469 174.700 -0.343 0.000 1.004 40 T CA -0.265 61.673 62.100 -0.269 0.000 1.043 40 T CB 1.181 69.986 68.868 -0.104 0.000 1.013 40 T HN 0.598 nan 8.240 nan 0.000 0.518 41 W N 0.302 121.548 121.300 -0.090 0.000 2.332 41 W HA 0.540 5.200 4.660 -0.000 0.000 0.306 41 W C 0.589 177.129 176.519 0.036 0.000 1.149 41 W CA -0.538 56.759 57.345 -0.080 0.000 1.271 41 W CB 0.308 29.602 29.460 -0.276 0.000 1.243 41 W HN 1.027 nan 8.180 nan 0.000 0.459 42 E N 4.691 125.123 120.200 0.386 0.000 2.166 42 E HA 0.427 4.777 4.350 0.001 0.000 0.275 42 E C -2.713 174.199 176.600 0.519 0.000 0.941 42 E CA -2.582 54.031 56.400 0.356 0.000 0.784 42 E CB 0.757 30.581 29.700 0.206 0.000 1.115 42 E HN 0.186 nan 8.360 nan 0.000 0.399 43 P HA 0.107 nan 4.420 nan 0.000 0.264 43 P C -0.318 177.122 177.300 0.233 0.000 1.183 43 P CA 0.300 63.560 63.100 0.267 0.000 0.763 43 P CB 0.317 32.126 31.700 0.180 0.000 0.807 44 F N 3.039 122.973 119.950 -0.026 0.000 2.496 44 F HA 0.587 5.115 4.527 0.000 0.000 0.274 44 F C -0.036 175.748 175.800 -0.027 0.000 0.924 44 F CA 0.551 58.575 58.000 0.041 0.000 1.147 44 F CB 0.409 39.506 39.000 0.161 0.000 0.969 44 F HN 0.387 nan 8.300 nan 0.000 0.749 45 A N -0.182 122.597 122.820 -0.069 0.000 2.601 45 A HA 0.696 5.017 4.320 0.001 0.000 0.291 45 A C -1.100 176.363 177.584 -0.203 0.000 1.075 45 A CA 0.104 52.027 52.037 -0.190 0.000 0.671 45 A CB 0.709 19.598 19.000 -0.184 0.000 1.277 45 A HN 0.623 nan 8.150 nan 0.000 0.417 46 S N -0.871 114.687 115.700 -0.236 0.000 2.611 46 S HA 0.968 5.438 4.470 0.001 0.000 0.268 46 S C -0.192 174.248 174.600 -0.267 0.000 1.156 46 S CA 0.083 58.084 58.200 -0.332 0.000 0.817 46 S CB 0.952 63.819 63.200 -0.555 0.000 1.122 46 S HN 2.733 nan 8.310 nan 0.000 0.466 47 G N 0.259 108.888 108.800 -0.286 0.000 2.341 47 G HA2 0.536 4.497 3.960 0.001 0.000 0.299 47 G HA3 0.536 4.497 3.960 0.001 0.000 0.299 47 G C -2.389 172.409 174.900 -0.171 0.000 1.274 47 G CA -0.840 44.144 45.100 -0.193 0.000 0.853 47 G HN 0.640 nan 8.290 nan 0.000 0.493 48 K N 0.969 121.299 120.400 -0.116 0.000 2.371 48 K HA 0.570 4.891 4.320 0.001 0.000 0.251 48 K C 0.090 176.641 176.600 -0.083 0.000 0.934 48 K CA -0.496 55.736 56.287 -0.091 0.000 0.798 48 K CB 1.876 34.340 32.500 -0.062 0.000 1.204 48 K HN 0.924 nan 8.250 nan 0.000 0.427 49 T N -0.876 113.624 114.554 -0.091 0.000 2.932 49 T HA 0.062 4.412 4.350 0.001 0.000 0.312 49 T C 0.958 175.625 174.700 -0.054 0.000 1.071 49 T CA -0.465 61.582 62.100 -0.089 0.000 1.128 49 T CB 0.532 69.327 68.868 -0.121 0.000 0.984 49 T HN 0.561 nan 8.240 nan 0.000 0.549 50 S N 1.297 116.976 115.700 -0.034 0.000 2.640 50 S HA 0.182 4.653 4.470 0.001 0.000 0.262 50 S C 1.354 175.947 174.600 -0.013 0.000 1.232 50 S CA -0.335 57.858 58.200 -0.012 0.000 0.988 50 S CB 0.425 63.636 63.200 0.017 0.000 1.034 50 S HN 0.715 nan 8.310 nan 0.000 0.569 51 E N 0.327 120.525 120.200 -0.004 0.000 2.265 51 E HA -0.078 4.272 4.350 0.001 0.000 0.196 51 E C 2.180 178.779 176.600 -0.001 0.000 0.996 51 E CA 1.143 57.543 56.400 -0.001 0.000 0.832 51 E CB -0.768 28.933 29.700 0.001 0.000 0.756 51 E HN 0.813 nan 8.360 nan 0.000 0.491 52 S N -1.266 114.435 115.700 0.002 0.000 2.593 52 S HA 0.273 4.744 4.470 0.001 0.000 0.217 52 S C 1.789 176.380 174.600 -0.016 0.000 0.966 52 S CA 0.585 58.787 58.200 0.003 0.000 0.914 52 S CB 0.323 63.538 63.200 0.024 0.000 0.776 52 S HN 0.663 nan 8.310 nan 0.000 0.523 53 G N 0.458 109.237 108.800 -0.036 0.000 2.162 53 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 53 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 53 G C -0.275 174.569 174.900 -0.093 0.000 0.976 53 G CA 0.300 45.353 45.100 -0.078 0.000 0.655 53 G HN 0.628 nan 8.290 nan 0.000 0.533 54 E N -0.891 119.272 120.200 -0.063 0.000 2.212 54 E HA 0.689 5.039 4.350 0.001 0.000 0.270 54 E C -0.817 175.706 176.600 -0.128 0.000 0.956 54 E CA -1.060 55.270 56.400 -0.118 0.000 0.825 54 E CB 2.175 31.827 29.700 -0.080 0.000 1.167 54 E HN 0.185 nan 8.360 nan 0.000 0.400 55 L N 3.078 124.155 121.223 -0.245 0.000 2.377 55 L HA 0.303 4.643 4.340 0.001 0.000 0.270 55 L C -1.261 175.439 176.870 -0.283 0.000 0.991 55 L CA -0.298 54.430 54.840 -0.187 0.000 0.851 55 L CB 0.619 42.582 42.059 -0.159 0.000 1.218 55 L HN 0.556 nan 8.230 nan 0.000 0.420 56 H N 3.149 122.173 119.070 -0.077 0.000 2.595 56 H HA 0.538 5.095 4.556 0.001 0.000 0.346 56 H C 0.724 176.004 175.328 -0.080 0.000 1.181 56 H CA 0.059 56.063 56.048 -0.073 0.000 1.242 56 H CB 1.921 31.648 29.762 -0.059 0.000 1.652 56 H HN 0.786 nan 8.280 nan 0.000 0.548 57 G N 1.083 109.915 108.800 0.053 0.000 2.160 57 G HA2 -0.265 3.695 3.960 0.001 0.000 0.251 57 G HA3 -0.265 3.695 3.960 0.001 0.000 0.251 57 G C 1.076 175.937 174.900 -0.064 0.000 1.008 57 G CA 0.596 45.690 45.100 -0.011 0.000 0.724 57 G HN 0.541 nan 8.290 nan 0.000 0.514 58 L N -1.154 120.012 121.223 -0.094 0.000 2.093 58 L HA 0.172 4.512 4.340 0.001 0.000 0.208 58 L C 1.717 178.499 176.870 -0.147 0.000 1.085 58 L CA 1.975 56.740 54.840 -0.126 0.000 0.755 58 L CB -0.067 41.914 42.059 -0.130 0.000 0.904 58 L HN 0.478 nan 8.230 nan 0.000 0.435 59 T N -2.269 112.211 114.554 -0.124 0.000 2.731 59 T HA 0.417 4.768 4.350 0.001 0.000 0.300 59 T C -0.905 173.772 174.700 -0.039 0.000 1.283 59 T CA -0.266 61.774 62.100 -0.100 0.000 1.005 59 T CB 1.656 70.524 68.868 0.000 0.000 1.420 59 T HN 0.153 nan 8.240 nan 0.000 0.503 60 T N -1.203 113.368 114.554 0.028 0.000 2.930 60 T HA 0.728 5.079 4.350 0.001 0.000 0.290 60 T C 1.416 176.199 174.700 0.138 0.000 1.052 60 T CA 0.290 62.424 62.100 0.057 0.000 1.017 60 T CB 1.007 69.899 68.868 0.041 0.000 1.137 60 T HN 0.752 nan 8.240 nan 0.000 0.511 61 E N 0.235 120.512 120.200 0.128 0.000 2.085 61 E HA -0.084 4.266 4.350 0.001 0.000 0.194 61 E C 2.292 178.995 176.600 0.172 0.000 0.994 61 E CA 2.358 58.860 56.400 0.170 0.000 0.801 61 E CB -1.788 27.986 29.700 0.123 0.000 0.743 61 E HN 1.003 nan 8.360 nan 0.000 0.453 62 E N 0.309 120.585 120.200 0.127 0.000 2.110 62 E HA -0.120 4.230 4.350 0.001 0.000 0.193 62 E C 2.045 178.737 176.600 0.152 0.000 0.988 62 E CA 1.474 57.941 56.400 0.113 0.000 0.804 62 E CB -0.602 29.144 29.700 0.076 0.000 0.745 62 E HN 0.631 nan 8.360 nan 0.000 0.458 63 E N -1.317 119.001 120.200 0.197 0.000 2.318 63 E HA 0.170 4.520 4.350 0.001 0.000 0.193 63 E C 0.351 177.247 176.600 0.493 0.000 0.998 63 E CA 0.091 56.658 56.400 0.278 0.000 0.859 63 E CB -0.092 29.717 29.700 0.181 0.000 0.812 63 E HN 0.629 nan 8.360 nan 0.000 0.492 64 F N 2.459 122.558 119.950 0.248 0.000 2.606 64 F HA 0.290 4.817 4.527 0.000 0.000 0.347 64 F C 0.229 176.103 175.800 0.122 0.000 1.207 64 F CA -1.817 56.297 58.000 0.189 0.000 1.306 64 F CB -0.466 38.573 39.000 0.065 0.000 1.657 64 F HN -0.111 nan 8.300 nan 0.000 0.606 65 V N 0.168 120.110 119.914 0.045 0.000 3.214 65 V HA 0.354 4.474 4.120 0.001 0.000 0.306 65 V C 0.498 176.498 176.094 -0.158 0.000 1.078 65 V CA -1.132 61.143 62.300 -0.043 0.000 1.077 65 V CB 0.608 32.448 31.823 0.028 0.000 1.121 65 V HN 0.424 nan 8.190 nan 0.000 0.468 66 E N 0.975 121.103 120.200 -0.120 0.000 2.442 66 E HA 0.460 4.811 4.350 0.001 0.000 0.262 66 E C 0.369 176.890 176.600 -0.132 0.000 1.004 66 E CA 1.011 57.340 56.400 -0.117 0.000 0.928 66 E CB 0.541 30.203 29.700 -0.063 0.000 0.937 66 E HN 1.203 nan 8.360 nan 0.000 0.446 67 G N 1.436 110.144 108.800 -0.154 0.000 2.324 67 G HA2 0.229 4.189 3.960 0.001 0.000 0.293 67 G HA3 0.229 4.189 3.960 0.001 0.000 0.293 67 G C -1.384 173.307 174.900 -0.348 0.000 1.297 67 G CA -1.070 43.849 45.100 -0.302 0.000 0.853 67 G HN 0.388 nan 8.290 nan 0.000 0.535 68 I N 0.603 120.910 120.570 -0.439 0.000 2.359 68 I HA 0.513 4.684 4.170 0.001 0.000 0.294 68 I C -0.863 174.994 176.117 -0.434 0.000 0.987 68 I CA -0.642 60.473 61.300 -0.309 0.000 1.225 68 I CB 1.327 39.236 38.000 -0.152 0.000 1.366 68 I HN 0.408 nan 8.210 nan 0.000 0.466 69 Y N 4.720 124.810 120.300 -0.350 0.000 2.524 69 Y HA 0.498 5.048 4.550 0.001 0.000 0.344 69 Y C -0.094 175.632 175.900 -0.290 0.000 1.012 69 Y CA -0.850 57.047 58.100 -0.339 0.000 1.068 69 Y CB 1.986 40.014 38.460 -0.720 0.000 1.249 69 Y HN 0.379 nan 8.280 nan 0.000 0.468 70 K N 1.996 122.353 120.400 -0.073 0.000 2.376 70 K HA 0.694 5.015 4.320 0.001 0.000 0.257 70 K C -2.004 174.621 176.600 0.043 0.000 0.939 70 K CA -0.602 55.548 56.287 -0.230 0.000 0.809 70 K CB 1.470 33.386 32.500 -0.974 0.000 1.121 70 K HN 0.539 nan 8.250 nan 0.000 0.425 71 V N 4.271 124.250 119.914 0.107 0.000 2.357 71 V HA 0.251 4.372 4.120 0.001 0.000 0.284 71 V C -0.389 175.731 176.094 0.042 0.000 1.018 71 V CA -0.664 61.698 62.300 0.103 0.000 0.841 71 V CB 1.261 33.168 31.823 0.140 0.000 0.991 71 V HN 0.814 nan 8.190 nan 0.000 0.437 72 E N 5.984 126.205 120.200 0.034 0.000 2.145 72 E HA 0.547 4.898 4.350 0.001 0.000 0.270 72 E C -1.327 175.261 176.600 -0.019 0.000 0.906 72 E CA -0.637 55.736 56.400 -0.044 0.000 0.761 72 E CB 1.459 31.084 29.700 -0.126 0.000 1.116 72 E HN 0.658 nan 8.360 nan 0.000 0.408 73 I N 3.744 124.290 120.570 -0.040 0.000 2.339 73 I HA 0.112 4.283 4.170 0.001 0.000 0.290 73 I C -0.152 175.962 176.117 -0.006 0.000 0.994 73 I CA -0.782 60.486 61.300 -0.053 0.000 1.191 73 I CB 1.438 39.358 38.000 -0.132 0.000 1.343 73 I HN 0.549 nan 8.210 nan 0.000 0.458 74 D N 4.801 125.215 120.400 0.023 0.000 2.551 74 D HA 0.006 4.647 4.640 0.001 0.000 0.223 74 D C 1.464 177.802 176.300 0.062 0.000 1.144 74 D CA -0.127 53.916 54.000 0.071 0.000 1.025 74 D CB 0.528 41.380 40.800 0.087 0.000 1.085 74 D HN 0.669 nan 8.370 nan 0.000 0.506 75 T N -0.208 114.386 114.554 0.068 0.000 2.867 75 T HA -0.154 4.197 4.350 0.001 0.000 0.268 75 T C 1.780 176.631 174.700 0.252 0.000 1.057 75 T CA 0.766 62.924 62.100 0.097 0.000 1.136 75 T CB -0.020 68.940 68.868 0.152 0.000 0.874 75 T HN 0.256 nan 8.240 nan 0.000 0.466 76 K N 1.031 121.572 120.400 0.234 0.000 2.026 76 K HA -0.067 4.253 4.320 0.001 0.000 0.208 76 K C 2.595 179.312 176.600 0.196 0.000 1.048 76 K CA 1.480 57.913 56.287 0.243 0.000 0.929 76 K CB -0.296 32.290 32.500 0.143 0.000 0.713 76 K HN 0.357 nan 8.250 nan 0.000 0.439 77 S N 0.687 116.469 115.700 0.137 0.000 2.382 77 S HA -0.154 4.317 4.470 0.001 0.000 0.228 77 S C 1.511 176.159 174.600 0.081 0.000 1.027 77 S CA 1.259 59.517 58.200 0.097 0.000 0.991 77 S CB -0.438 62.810 63.200 0.080 0.000 0.823 77 S HN 0.391 nan 8.310 nan 0.000 0.469 78 F N 1.246 121.140 119.950 -0.094 0.000 2.069 78 F HA -0.152 4.375 4.527 0.000 0.000 0.298 78 F C 1.807 177.486 175.800 -0.201 0.000 1.113 78 F CA 1.361 59.221 58.000 -0.234 0.000 1.214 78 F CB -0.658 38.073 39.000 -0.447 0.000 0.978 78 F HN 0.229 nan 8.300 nan 0.000 0.474 79 W N 0.506 121.773 121.300 -0.054 0.000 2.402 79 W HA -0.088 4.572 4.660 0.000 0.000 0.286 79 W C 2.689 179.131 176.519 -0.128 0.000 1.221 79 W CA 1.621 58.879 57.345 -0.146 0.000 1.257 79 W CB -0.883 28.605 29.460 0.047 0.000 1.120 79 W HN -0.006 nan 8.180 nan 0.000 0.551 80 K N 0.684 121.164 120.400 0.133 0.000 2.057 80 K HA -0.025 4.296 4.320 0.001 0.000 0.207 80 K C 1.862 178.463 176.600 0.002 0.000 1.049 80 K CA 1.768 58.096 56.287 0.069 0.000 0.931 80 K CB -1.460 31.078 32.500 0.064 0.000 0.714 80 K HN 0.248 nan 8.250 nan 0.000 0.440 81 A N 0.515 123.296 122.820 -0.064 0.000 2.015 81 A HA 0.138 4.458 4.320 0.001 0.000 0.219 81 A C 2.212 179.732 177.584 -0.106 0.000 1.163 81 A CA 1.310 53.295 52.037 -0.086 0.000 0.646 81 A CB -0.169 18.765 19.000 -0.110 0.000 0.806 81 A HN 0.429 nan 8.150 nan 0.000 0.448 82 L N -1.281 119.849 121.223 -0.156 0.000 2.591 82 L HA 0.197 4.538 4.340 0.001 0.000 0.228 82 L C 1.600 178.469 176.870 -0.001 0.000 1.133 82 L CA 0.465 55.243 54.840 -0.104 0.000 0.880 82 L CB -0.233 41.724 42.059 -0.171 0.000 1.033 82 L HN 0.555 nan 8.230 nan 0.000 0.450 83 G N 1.283 110.094 108.800 0.019 0.000 2.153 83 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 83 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 83 G C 0.082 175.019 174.900 0.063 0.000 0.994 83 G CA 0.008 45.130 45.100 0.038 0.000 0.698 83 G HN 0.328 nan 8.290 nan 0.000 0.521 84 I N 0.949 121.584 120.570 0.108 0.000 2.377 84 I HA 0.408 4.578 4.170 0.001 0.000 0.293 84 I C 0.756 176.927 176.117 0.089 0.000 0.987 84 I CA -0.671 60.689 61.300 0.100 0.000 1.185 84 I CB 1.969 40.050 38.000 0.135 0.000 1.341 84 I HN 0.090 nan 8.210 nan 0.000 0.455 85 S N 8.006 123.739 115.700 0.055 0.000 2.443 85 S HA 0.288 4.758 4.470 0.001 0.000 0.284 85 S C -2.140 172.480 174.600 0.032 0.000 1.206 85 S CA -1.038 57.205 58.200 0.070 0.000 1.074 85 S CB 0.066 63.325 63.200 0.099 0.000 0.963 85 S HN 0.350 nan 8.310 nan 0.000 0.501 86 P HA 0.302 nan 4.420 nan 0.000 0.287 86 P C 0.156 177.279 177.300 -0.295 0.000 1.279 86 P CA -0.719 62.284 63.100 -0.161 0.000 0.867 86 P CB 0.864 32.618 31.700 0.091 0.000 1.127 87 F N 1.037 120.548 119.950 -0.732 0.000 2.243 87 F HA 0.127 4.655 4.527 0.002 0.000 0.287 87 F C 0.827 176.350 175.800 -0.461 0.000 1.067 87 F CA 0.859 58.355 58.000 -0.841 0.000 1.304 87 F CB -0.579 37.634 39.000 -1.312 0.000 1.087 87 F HN 0.289 nan 8.300 nan 0.000 0.513 88 H N 0.621 119.606 119.070 -0.143 0.000 2.551 88 H HA 0.167 4.724 4.556 0.001 0.000 0.358 88 H C 1.241 176.474 175.328 -0.158 0.000 1.151 88 H CA -0.037 55.913 56.048 -0.164 0.000 1.374 88 H CB 0.656 30.484 29.762 0.110 0.000 1.473 88 H HN 0.069 nan 8.280 nan 0.000 0.574 89 E N 1.299 121.425 120.200 -0.123 0.000 2.072 89 E HA -0.071 4.279 4.350 0.001 0.000 0.190 89 E C 0.411 177.016 176.600 0.010 0.000 0.982 89 E CA 1.193 57.534 56.400 -0.098 0.000 0.803 89 E CB 0.149 29.743 29.700 -0.176 0.000 0.755 89 E HN 0.774 nan 8.360 nan 0.000 0.453 90 H N -3.135 115.969 119.070 0.056 0.000 2.932 90 H HA 0.652 5.208 4.556 0.000 0.000 0.307 90 H C -1.356 173.909 175.328 -0.105 0.000 1.391 90 H CA -0.830 55.212 56.048 -0.010 0.000 1.130 90 H CB 0.930 30.676 29.762 -0.026 0.000 1.836 90 H HN -0.047 nan 8.280 nan 0.000 0.522 91 A N 0.068 122.852 122.820 -0.061 0.000 2.317 91 A HA 0.665 4.986 4.320 0.001 0.000 0.327 91 A C -0.212 177.360 177.584 -0.019 0.000 1.178 91 A CA 0.101 51.883 52.037 -0.425 0.000 0.817 91 A CB 0.911 19.306 19.000 -1.008 0.000 1.189 91 A HN 0.974 nan 8.150 nan 0.000 0.489 92 E N 0.690 120.945 120.200 0.091 0.000 2.248 92 E HA 0.623 4.973 4.350 0.001 0.000 0.267 92 E C -1.533 175.145 176.600 0.129 0.000 0.877 92 E CA -0.719 55.756 56.400 0.124 0.000 0.759 92 E CB 1.896 31.701 29.700 0.175 0.000 1.182 92 E HN 1.048 nan 8.360 nan 0.000 0.418 93 V N 2.168 122.152 119.914 0.116 0.000 2.443 93 V HA 0.580 4.701 4.120 0.001 0.000 0.293 93 V C -0.594 175.652 176.094 0.254 0.000 1.021 93 V CA -0.786 61.626 62.300 0.187 0.000 0.848 93 V CB 1.524 33.448 31.823 0.168 0.000 0.998 93 V HN 0.731 nan 8.190 nan 0.000 0.424 94 V N 6.642 126.713 119.914 0.262 0.000 2.487 94 V HA 0.736 4.857 4.120 0.001 0.000 0.298 94 V C -0.591 175.720 176.094 0.362 0.000 1.028 94 V CA -0.535 61.907 62.300 0.236 0.000 0.860 94 V CB 1.343 33.269 31.823 0.172 0.000 0.991 94 V HN 0.825 nan 8.190 nan 0.000 0.427 95 F N 1.201 121.255 119.950 0.173 0.000 2.668 95 F HA 0.768 5.296 4.527 0.001 0.000 0.309 95 F C -0.529 175.375 175.800 0.174 0.000 1.117 95 F CA -0.847 57.250 58.000 0.161 0.000 0.951 95 F CB 1.521 40.615 39.000 0.156 0.000 1.323 95 F HN 0.227 nan 8.300 nan 0.000 0.451 96 T N 2.237 116.934 114.554 0.240 0.000 2.767 96 T HA 0.696 5.047 4.350 0.001 0.000 0.288 96 T C -0.109 174.732 174.700 0.236 0.000 0.963 96 T CA -0.238 61.929 62.100 0.112 0.000 1.019 96 T CB 1.118 70.039 68.868 0.088 0.000 0.923 96 T HN 0.908 nan 8.240 nan 0.000 0.468 97 A N 3.968 126.835 122.820 0.080 0.000 2.320 97 A HA 0.565 4.886 4.320 0.001 0.000 0.287 97 A C 0.383 177.998 177.584 0.051 0.000 1.181 97 A CA -0.665 51.376 52.037 0.007 0.000 0.831 97 A CB 0.230 18.919 19.000 -0.518 0.000 1.102 97 A HN 0.691 nan 8.150 nan 0.000 0.513 98 N N 1.644 120.456 118.700 0.187 0.000 2.296 98 N HA 0.335 5.076 4.740 0.001 0.000 0.294 98 N C -1.787 173.802 175.510 0.132 0.000 1.033 98 N CA -0.755 52.370 53.050 0.125 0.000 0.839 98 N CB 1.991 40.555 38.487 0.127 0.000 1.395 98 N HN 0.725 nan 8.380 nan 0.000 0.479 99 D N 0.824 121.268 120.400 0.073 0.000 2.348 99 D HA 0.297 4.938 4.640 0.001 0.000 0.253 99 D C -0.062 176.273 176.300 0.060 0.000 1.161 99 D CA 0.356 54.398 54.000 0.070 0.000 0.876 99 D CB 0.765 41.592 40.800 0.044 0.000 1.160 99 D HN 0.609 nan 8.370 nan 0.000 0.459 100 S N 0.677 116.412 115.700 0.058 0.000 2.787 100 S HA 0.534 5.005 4.470 0.001 0.000 0.140 100 S C 0.409 175.026 174.600 0.028 0.000 1.240 100 S CA -0.453 57.770 58.200 0.038 0.000 1.163 100 S CB 0.405 63.626 63.200 0.036 0.000 1.652 100 S HN 0.778 nan 8.310 nan 0.000 0.443 101 G N 2.530 111.347 108.800 0.030 0.000 2.796 101 G HA2 -0.074 3.886 3.960 0.001 0.000 0.226 101 G HA3 -0.074 3.886 3.960 0.001 0.000 0.226 101 G C -3.154 171.767 174.900 0.035 0.000 1.381 101 G CA -0.825 44.291 45.100 0.026 0.000 0.867 101 G HN 0.574 nan 8.290 nan 0.000 0.552 102 P HA 0.388 nan 4.420 nan 0.000 0.276 102 P C -0.234 177.082 177.300 0.028 0.000 1.264 102 P CA 0.159 63.284 63.100 0.042 0.000 0.769 102 P CB 0.566 32.285 31.700 0.032 0.000 0.840 103 R N 1.955 122.487 120.500 0.054 0.000 2.686 103 R HA 0.857 5.197 4.340 0.001 0.000 0.286 103 R C 0.058 176.389 176.300 0.052 0.000 0.969 103 R CA -0.894 55.196 56.100 -0.016 0.000 0.898 103 R CB 1.573 31.803 30.300 -0.116 0.000 1.183 103 R HN 0.306 nan 8.270 nan 0.000 0.456 104 R N 1.829 122.309 120.500 -0.035 0.000 2.562 104 R HA 0.555 4.896 4.340 0.001 0.000 0.298 104 R C -1.302 174.963 176.300 -0.059 0.000 0.961 104 R CA -0.684 55.445 56.100 0.049 0.000 0.881 104 R CB 0.802 31.116 30.300 0.023 0.000 1.159 104 R HN 0.609 nan 8.270 nan 0.000 0.450 105 Y N 0.548 120.842 120.300 -0.010 0.000 2.331 105 Y HA 0.512 5.062 4.550 0.001 0.000 0.338 105 Y C 0.379 176.202 175.900 -0.128 0.000 0.992 105 Y CA -0.635 57.423 58.100 -0.070 0.000 1.121 105 Y CB 2.604 41.026 38.460 -0.064 0.000 1.184 105 Y HN 0.620 nan 8.280 nan 0.000 0.469 106 T N 5.375 119.920 114.554 -0.015 0.000 2.770 106 T HA 0.471 4.822 4.350 0.001 0.000 0.283 106 T C -0.454 174.192 174.700 -0.091 0.000 0.988 106 T CA -0.519 61.542 62.100 -0.065 0.000 0.957 106 T CB 0.378 69.207 68.868 -0.066 0.000 0.930 106 T HN 0.251 nan 8.240 nan 0.000 0.443 107 I N 3.521 124.022 120.570 -0.115 0.000 2.312 107 I HA 0.565 4.735 4.170 0.001 0.000 0.290 107 I C 0.465 176.527 176.117 -0.092 0.000 1.008 107 I CA -0.857 60.372 61.300 -0.119 0.000 1.226 107 I CB 0.509 38.431 38.000 -0.130 0.000 1.371 107 I HN 0.650 nan 8.210 nan 0.000 0.468 108 A N 5.630 128.410 122.820 -0.067 0.000 2.340 108 A HA 0.947 5.267 4.320 0.001 0.000 0.331 108 A C -0.480 177.085 177.584 -0.030 0.000 1.140 108 A CA -0.527 51.476 52.037 -0.057 0.000 0.801 108 A CB 1.594 20.567 19.000 -0.044 0.000 1.234 108 A HN 0.794 nan 8.150 nan 0.000 0.469 109 A N 1.086 123.882 122.820 -0.040 0.000 2.422 109 A HA 0.655 4.975 4.320 0.001 0.000 0.302 109 A C -1.389 176.193 177.584 -0.003 0.000 1.041 109 A CA -0.407 51.626 52.037 -0.006 0.000 0.708 109 A CB 1.209 20.171 19.000 -0.064 0.000 1.257 109 A HN 1.633 nan 8.150 nan 0.000 0.414 110 L N 3.268 124.530 121.223 0.066 0.000 2.305 110 L HA 0.685 5.026 4.340 0.001 0.000 0.284 110 L C -1.249 175.721 176.870 0.167 0.000 1.013 110 L CA -0.265 54.623 54.840 0.081 0.000 0.819 110 L CB 0.887 42.996 42.059 0.083 0.000 1.227 110 L HN 0.608 nan 8.230 nan 0.000 0.417 111 L N 4.547 125.882 121.223 0.186 0.000 2.307 111 L HA 0.663 5.003 4.340 0.001 0.000 0.284 111 L C -0.004 177.232 176.870 0.609 0.000 1.023 111 L CA -0.348 54.721 54.840 0.382 0.000 0.810 111 L CB 1.618 43.845 42.059 0.281 0.000 1.231 111 L HN 0.642 nan 8.230 nan 0.000 0.423 112 S N 2.166 118.191 115.700 0.543 0.000 2.634 112 S HA 0.455 4.925 4.470 0.001 0.000 0.296 112 S C -2.019 172.565 174.600 -0.027 0.000 1.104 112 S CA -1.054 57.326 58.200 0.300 0.000 0.920 112 S CB 2.340 65.642 63.200 0.169 0.000 1.111 112 S HN 0.363 nan 8.310 nan 0.000 0.493 113 P HA -0.059 nan 4.420 nan 0.000 0.216 113 P C 0.107 177.319 177.300 -0.146 0.000 1.150 113 P CA 1.368 64.001 63.100 -0.778 0.000 0.837 113 P CB 0.055 31.424 31.700 -0.552 0.000 0.786 114 Y N -1.967 118.285 120.300 -0.081 0.000 2.584 114 Y HA 0.455 5.005 4.550 0.001 0.000 0.254 114 Y C 0.729 176.706 175.900 0.127 0.000 1.177 114 Y CA -0.101 57.996 58.100 -0.004 0.000 1.216 114 Y CB 0.519 38.888 38.460 -0.153 0.000 1.172 114 Y HN -0.165 nan 8.280 nan 0.000 0.529 115 S N -0.111 115.795 115.700 0.342 0.000 2.547 115 S HA 0.651 5.122 4.470 0.001 0.000 0.270 115 S C -1.816 172.966 174.600 0.302 0.000 1.150 115 S CA -0.517 57.841 58.200 0.264 0.000 0.850 115 S CB 0.795 64.069 63.200 0.122 0.000 1.118 115 S HN 0.175 nan 8.310 nan 0.000 0.461 116 Y N -0.109 120.235 120.300 0.072 0.000 2.597 116 Y HA 0.834 5.384 4.550 0.000 0.000 0.340 116 Y C -0.587 175.328 175.900 0.024 0.000 1.097 116 Y CA -0.923 57.204 58.100 0.046 0.000 1.037 116 Y CB 1.133 39.590 38.460 -0.006 0.000 1.305 116 Y HN 0.565 nan 8.280 nan 0.000 0.463 117 S N 1.135 116.954 115.700 0.199 0.000 2.532 117 S HA 0.773 5.243 4.470 0.001 0.000 0.301 117 S C -1.130 173.580 174.600 0.184 0.000 1.083 117 S CA -0.179 58.084 58.200 0.106 0.000 1.025 117 S CB 1.761 64.998 63.200 0.062 0.000 1.056 117 S HN 1.052 nan 8.310 nan 0.000 0.494 118 T N 1.809 116.447 114.554 0.140 0.000 2.909 118 T HA 0.673 5.024 4.350 0.001 0.000 0.299 118 T C -1.025 173.708 174.700 0.055 0.000 1.073 118 T CA -0.306 61.862 62.100 0.114 0.000 0.999 118 T CB 1.823 70.790 68.868 0.165 0.000 1.098 118 T HN 0.734 nan 8.240 nan 0.000 0.477 119 T N 1.581 116.148 114.554 0.021 0.000 2.883 119 T HA 0.781 5.131 4.350 0.001 0.000 0.301 119 T C -1.493 173.189 174.700 -0.031 0.000 1.158 119 T CA -0.317 61.783 62.100 -0.000 0.000 1.007 119 T CB 1.358 70.224 68.868 -0.003 0.000 1.186 119 T HN 0.954 nan 8.240 nan 0.000 0.499 120 A N 2.236 125.030 122.820 -0.044 0.000 2.318 120 A HA 0.758 5.079 4.320 0.001 0.000 0.324 120 A C -0.968 176.574 177.584 -0.070 0.000 1.170 120 A CA -0.536 51.453 52.037 -0.079 0.000 0.810 120 A CB 1.192 20.134 19.000 -0.098 0.000 1.198 120 A HN 0.724 nan 8.150 nan 0.000 0.484 121 V N 3.274 123.139 119.914 -0.081 0.000 2.350 121 V HA 0.424 4.545 4.120 0.001 0.000 0.285 121 V C -0.510 175.509 176.094 -0.125 0.000 1.014 121 V CA -0.468 61.783 62.300 -0.082 0.000 0.831 121 V CB 1.245 33.032 31.823 -0.060 0.000 1.000 121 V HN 0.617 nan 8.190 nan 0.000 0.433 122 V N 4.671 124.488 119.914 -0.162 0.000 2.378 122 V HA 0.714 4.834 4.120 0.001 0.000 0.288 122 V C 0.218 176.199 176.094 -0.190 0.000 1.016 122 V CA -0.272 61.861 62.300 -0.278 0.000 0.840 122 V CB 1.792 33.377 31.823 -0.397 0.000 0.994 122 V HN 1.011 nan 8.190 nan 0.000 0.431 123 T N 0.681 115.136 114.554 -0.165 0.000 2.906 123 T HA 0.482 4.832 4.350 0.001 0.000 0.295 123 T C -0.250 174.404 174.700 -0.076 0.000 1.061 123 T CA -0.712 61.331 62.100 -0.096 0.000 1.000 123 T CB 1.870 70.701 68.868 -0.062 0.000 1.103 123 T HN 0.362 nan 8.240 nan 0.000 0.486 124 N N 0.000 118.671 118.700 -0.048 0.000 1.763 124 N HA 0.000 4.740 4.740 0.001 0.000 0.220 124 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 124 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667