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 1ttb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIATL LSPYSYSTTA VVTNPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.920 174.900 0.034 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 P HA 0.402 nan 4.420 nan 0.000 0.272 2 P C 0.502 177.825 177.300 0.038 0.000 1.243 2 P CA 0.198 63.328 63.100 0.051 0.000 0.803 2 P CB 0.902 32.636 31.700 0.056 0.000 0.974 3 T N -2.598 111.981 114.554 0.041 0.000 3.661 3 T HA 0.434 4.784 4.350 0.001 0.000 0.243 3 T C 0.325 175.041 174.700 0.027 0.000 0.931 3 T CA 0.390 62.506 62.100 0.027 0.000 1.115 3 T CB -0.194 68.684 68.868 0.015 0.000 1.115 3 T HN 0.674 nan 8.240 nan 0.000 0.378 4 G N 1.082 109.900 108.800 0.031 0.000 2.743 4 G HA2 0.273 4.233 3.960 0.001 0.000 0.192 4 G HA3 0.273 4.233 3.960 0.001 0.000 0.192 4 G C 0.155 175.052 174.900 -0.006 0.000 1.077 4 G CA 0.224 45.342 45.100 0.029 0.000 0.956 4 G HN 0.887 nan 8.290 nan 0.000 0.556 5 T N -2.551 111.984 114.554 -0.031 0.000 5.207 5 T HA 0.078 4.428 4.350 0.001 0.000 0.272 5 T C 1.631 176.273 174.700 -0.096 0.000 2.060 5 T CA 2.068 64.106 62.100 -0.104 0.000 3.567 5 T CB -1.416 67.386 68.868 -0.110 0.000 0.850 5 T HN 2.199 nan 8.240 nan 0.000 1.096 6 G N 1.009 109.771 108.800 -0.063 0.000 2.673 6 G HA2 0.636 4.596 3.960 0.001 0.000 0.185 6 G HA3 0.636 4.596 3.960 0.001 0.000 0.185 6 G C -0.663 174.211 174.900 -0.043 0.000 1.731 6 G CA 0.369 45.438 45.100 -0.052 0.000 0.788 6 G HN 0.912 nan 8.290 nan 0.000 0.793 7 E N -0.411 119.778 120.200 -0.020 0.000 2.651 7 E HA 0.442 4.793 4.350 0.001 0.000 0.360 7 E C -0.057 176.546 176.600 0.006 0.000 0.932 7 E CA -0.139 56.256 56.400 -0.009 0.000 0.761 7 E CB 0.998 30.692 29.700 -0.010 0.000 1.462 7 E HN 0.202 nan 8.360 nan 0.000 0.392 8 S N 2.865 118.581 115.700 0.027 0.000 2.499 8 S HA -0.151 4.320 4.470 0.001 0.000 0.206 8 S C 1.264 175.879 174.600 0.026 0.000 1.165 8 S CA 1.709 59.932 58.200 0.039 0.000 1.503 8 S CB 0.016 63.260 63.200 0.074 0.000 1.004 8 S HN 0.584 nan 8.310 nan 0.000 0.385 9 K N -1.020 119.402 120.400 0.037 0.000 2.387 9 K HA 0.309 4.629 4.320 0.001 0.000 0.203 9 K C -0.857 175.757 176.600 0.024 0.000 1.030 9 K CA 0.208 56.510 56.287 0.025 0.000 1.099 9 K CB -0.147 32.371 32.500 0.031 0.000 0.863 9 K HN 0.582 nan 8.250 nan 0.000 0.529 10 C N 1.699 121.018 119.300 0.032 0.000 3.323 10 C HA -0.042 4.418 4.460 0.001 0.000 0.302 10 C C -1.477 173.548 174.990 0.059 0.000 0.995 10 C CA -0.313 58.727 59.018 0.035 0.000 2.537 10 C CB -0.696 27.068 27.740 0.040 0.000 1.492 10 C HN 0.485 nan 8.230 nan 0.000 0.498 11 P HA 0.078 nan 4.420 nan 0.000 0.225 11 P C 0.184 177.558 177.300 0.123 0.000 1.156 11 P CA 0.967 64.166 63.100 0.165 0.000 0.787 11 P CB 0.389 32.269 31.700 0.300 0.000 0.802 12 L N 0.028 121.211 121.223 -0.066 0.000 2.446 12 L HA 0.554 4.895 4.340 0.001 0.000 0.268 12 L C -1.009 175.830 176.870 -0.052 0.000 0.975 12 L CA -0.770 54.005 54.840 -0.107 0.000 0.848 12 L CB 1.687 43.481 42.059 -0.442 0.000 1.225 12 L HN -0.217 nan 8.230 nan 0.000 0.410 13 M N 5.334 124.929 119.600 -0.008 0.000 2.465 13 M HA 0.659 5.139 4.480 0.001 0.000 0.316 13 M C -1.795 174.456 176.300 -0.081 0.000 1.121 13 M CA -0.604 54.669 55.300 -0.045 0.000 0.934 13 M CB 2.140 34.753 32.600 0.022 0.000 1.692 13 M HN 0.358 nan 8.290 nan 0.000 0.444 14 V N 4.265 124.092 119.914 -0.145 0.000 2.604 14 V HA 0.573 4.694 4.120 0.001 0.000 0.305 14 V C -0.697 175.304 176.094 -0.155 0.000 1.043 14 V CA -0.846 61.379 62.300 -0.125 0.000 0.888 14 V CB 2.159 33.913 31.823 -0.114 0.000 0.995 14 V HN 0.865 nan 8.190 nan 0.000 0.429 15 K N 3.036 123.365 120.400 -0.119 0.000 2.443 15 K HA 0.816 5.137 4.320 0.001 0.000 0.252 15 K C -1.909 174.626 176.600 -0.109 0.000 0.933 15 K CA -0.460 55.758 56.287 -0.114 0.000 0.792 15 K CB 2.203 34.656 32.500 -0.077 0.000 1.185 15 K HN 0.481 nan 8.250 nan 0.000 0.425 16 V N 5.178 125.015 119.914 -0.130 0.000 2.588 16 V HA 0.499 4.619 4.120 0.001 0.000 0.304 16 V C -0.908 175.100 176.094 -0.144 0.000 1.042 16 V CA -1.002 61.206 62.300 -0.155 0.000 0.877 16 V CB 1.574 33.260 31.823 -0.229 0.000 0.996 16 V HN 0.634 nan 8.190 nan 0.000 0.425 17 L N 2.915 124.076 121.223 -0.104 0.000 2.341 17 L HA 0.655 4.995 4.340 0.001 0.000 0.267 17 L C -0.498 176.347 176.870 -0.040 0.000 1.009 17 L CA -0.306 54.498 54.840 -0.060 0.000 0.819 17 L CB 2.014 44.066 42.059 -0.011 0.000 1.323 17 L HN 0.665 nan 8.230 nan 0.000 0.425 18 D N 0.957 121.363 120.400 0.010 0.000 2.349 18 D HA 0.448 5.088 4.640 0.001 0.000 0.232 18 D C 0.396 176.806 176.300 0.184 0.000 1.071 18 D CA -0.300 53.773 54.000 0.122 0.000 0.832 18 D CB 2.122 43.001 40.800 0.132 0.000 1.086 18 D HN 0.624 nan 8.370 nan 0.000 0.504 19 A N 3.317 126.287 122.820 0.250 0.000 2.178 19 A HA 0.064 4.385 4.320 0.001 0.000 0.211 19 A C 1.848 179.549 177.584 0.195 0.000 1.157 19 A CA 0.326 52.477 52.037 0.190 0.000 0.780 19 A CB 0.194 19.297 19.000 0.171 0.000 0.828 19 A HN 0.477 nan 8.150 nan 0.000 0.476 20 V N -0.537 119.546 119.914 0.283 0.000 2.500 20 V HA -0.066 4.054 4.120 0.001 0.000 0.243 20 V C 2.373 178.579 176.094 0.187 0.000 1.039 20 V CA 1.764 64.208 62.300 0.240 0.000 1.053 20 V CB -0.491 31.533 31.823 0.336 0.000 0.695 20 V HN 0.506 nan 8.190 nan 0.000 0.463 21 R N -0.155 120.462 120.500 0.196 0.000 2.290 21 R HA 0.293 4.634 4.340 0.001 0.000 0.197 21 R C 1.319 177.678 176.300 0.099 0.000 0.913 21 R CA 0.617 56.797 56.100 0.133 0.000 1.040 21 R CB 0.383 30.762 30.300 0.132 0.000 0.992 21 R HN 0.527 nan 8.270 nan 0.000 0.500 22 G N 1.816 110.677 108.800 0.101 0.000 2.333 22 G HA2 -0.283 3.677 3.960 0.001 0.000 0.296 22 G HA3 -0.283 3.677 3.960 0.001 0.000 0.296 22 G C -0.201 174.734 174.900 0.058 0.000 1.059 22 G CA 0.565 45.709 45.100 0.073 0.000 1.050 22 G HN 0.441 nan 8.290 nan 0.000 0.508 23 S N -1.613 114.124 115.700 0.062 0.000 2.656 23 S HA 0.888 5.359 4.470 0.001 0.000 0.273 23 S C -3.128 171.488 174.600 0.027 0.000 1.168 23 S CA -1.271 56.955 58.200 0.043 0.000 0.817 23 S CB 2.714 65.944 63.200 0.050 0.000 1.146 23 S HN 0.141 nan 8.310 nan 0.000 0.475 24 P HA 0.374 nan 4.420 nan 0.000 0.269 24 P C -1.014 176.265 177.300 -0.035 0.000 1.215 24 P CA -0.142 62.943 63.100 -0.024 0.000 0.780 24 P CB 0.185 31.871 31.700 -0.022 0.000 0.898 25 A N 3.488 126.231 122.820 -0.129 0.000 2.294 25 A HA 0.468 4.788 4.320 0.001 0.000 0.316 25 A C 0.036 177.525 177.584 -0.158 0.000 1.359 25 A CA -0.560 51.315 52.037 -0.270 0.000 0.956 25 A CB -0.627 17.961 19.000 -0.687 0.000 1.155 25 A HN 0.450 nan 8.150 nan 0.000 0.544 26 I N 1.692 122.274 120.570 0.020 0.000 2.428 26 I HA 0.196 4.367 4.170 0.001 0.000 0.296 26 I C 0.444 176.589 176.117 0.047 0.000 0.985 26 I CA -0.404 60.906 61.300 0.017 0.000 1.260 26 I CB 1.104 39.125 38.000 0.035 0.000 1.389 26 I HN 0.931 nan 8.210 nan 0.000 0.484 27 N N 1.877 120.577 118.700 -0.000 0.000 2.747 27 N HA -0.140 4.600 4.740 0.001 0.000 0.249 27 N C -0.800 174.718 175.510 0.015 0.000 1.107 27 N CA -0.213 52.840 53.050 0.004 0.000 0.707 27 N CB -0.860 37.639 38.487 0.021 0.000 1.054 27 N HN 0.184 nan 8.380 nan 0.000 0.555 28 V N 0.796 120.686 119.914 -0.039 0.000 2.488 28 V HA 0.513 4.634 4.120 0.001 0.000 0.277 28 V C 0.916 176.975 176.094 -0.059 0.000 1.046 28 V CA -0.370 61.890 62.300 -0.067 0.000 0.986 28 V CB 1.365 33.058 31.823 -0.216 0.000 0.989 28 V HN 0.320 nan 8.190 nan 0.000 0.475 29 A N 5.494 128.306 122.820 -0.014 0.000 2.409 29 A HA 0.625 4.946 4.320 0.001 0.000 0.262 29 A C -0.364 177.216 177.584 -0.007 0.000 1.113 29 A CA -0.214 51.821 52.037 -0.004 0.000 0.790 29 A CB 0.407 19.462 19.000 0.092 0.000 1.046 29 A HN 0.708 nan 8.150 nan 0.000 0.496 30 V N 4.499 124.351 119.914 -0.104 0.000 2.588 30 V HA 0.394 4.515 4.120 0.001 0.000 0.304 30 V C -0.474 175.468 176.094 -0.253 0.000 1.042 30 V CA -0.586 61.659 62.300 -0.092 0.000 0.877 30 V CB 1.617 33.370 31.823 -0.116 0.000 0.996 30 V HN 0.956 nan 8.190 nan 0.000 0.425 31 H N 2.745 121.755 119.070 -0.099 0.000 2.529 31 H HA 0.657 5.214 4.556 0.001 0.000 0.348 31 H C -1.180 173.990 175.328 -0.264 0.000 1.079 31 H CA -0.520 55.400 56.048 -0.214 0.000 1.198 31 H CB 2.585 32.238 29.762 -0.182 0.000 1.521 31 H HN 0.412 nan 8.280 nan 0.000 0.514 32 V N 4.494 124.227 119.914 -0.301 0.000 2.555 32 V HA 0.367 4.487 4.120 0.001 0.000 0.302 32 V C -0.619 175.285 176.094 -0.316 0.000 1.038 32 V CA -0.646 61.586 62.300 -0.113 0.000 0.887 32 V CB 1.254 33.153 31.823 0.127 0.000 0.991 32 V HN 0.483 nan 8.190 nan 0.000 0.434 33 F N 2.429 122.473 119.950 0.157 0.000 2.593 33 F HA 0.741 5.268 4.527 0.001 0.000 0.320 33 F C 0.116 176.031 175.800 0.191 0.000 1.060 33 F CA -0.836 57.289 58.000 0.210 0.000 0.940 33 F CB 1.958 41.034 39.000 0.126 0.000 1.268 33 F HN 0.311 nan 8.300 nan 0.000 0.475 34 R N 1.614 122.326 120.500 0.353 0.000 2.599 34 R HA 0.366 4.706 4.340 0.001 0.000 0.295 34 R C -0.966 175.320 176.300 -0.023 0.000 0.963 34 R CA -0.841 55.170 56.100 -0.149 0.000 0.883 34 R CB 1.431 31.472 30.300 -0.431 0.000 1.171 34 R HN 0.605 nan 8.270 nan 0.000 0.450 35 K N 2.596 122.819 120.400 -0.294 0.000 2.383 35 K HA 0.148 4.469 4.320 0.001 0.000 0.286 35 K C -0.251 176.141 176.600 -0.348 0.000 1.051 35 K CA 0.056 55.999 56.287 -0.573 0.000 0.974 35 K CB 1.219 33.264 32.500 -0.757 0.000 0.968 35 K HN 0.663 nan 8.250 nan 0.000 0.475 36 A N 2.805 125.460 122.820 -0.275 0.000 2.296 36 A HA 0.336 4.657 4.320 0.001 0.000 0.264 36 A C 1.323 178.803 177.584 -0.174 0.000 1.097 36 A CA 0.496 52.433 52.037 -0.166 0.000 0.811 36 A CB 0.431 19.369 19.000 -0.103 0.000 1.072 36 A HN 0.851 nan 8.150 nan 0.000 0.495 37 A N 0.267 123.018 122.820 -0.115 0.000 1.986 37 A HA -0.173 4.148 4.320 0.001 0.000 0.220 37 A C 1.306 178.827 177.584 -0.105 0.000 1.171 37 A CA 2.180 54.158 52.037 -0.099 0.000 0.640 37 A CB -0.716 18.245 19.000 -0.065 0.000 0.811 37 A HN 0.892 nan 8.150 nan 0.000 0.451 38 D N -2.235 118.102 120.400 -0.105 0.000 2.319 38 D HA 0.031 4.671 4.640 0.001 0.000 0.230 38 D C 0.356 176.572 176.300 -0.140 0.000 1.094 38 D CA 0.607 54.547 54.000 -0.101 0.000 0.856 38 D CB -0.237 40.520 40.800 -0.073 0.000 0.915 38 D HN 0.356 nan 8.370 nan 0.000 0.517 39 D N -0.475 119.805 120.400 -0.200 0.000 3.077 39 D HA -0.164 4.477 4.640 0.001 0.000 0.212 39 D C -0.438 175.644 176.300 -0.363 0.000 1.125 39 D CA 1.383 55.215 54.000 -0.279 0.000 0.970 39 D CB -1.408 39.273 40.800 -0.197 0.000 1.110 39 D HN 0.535 nan 8.370 nan 0.000 0.419 40 T N -2.632 111.736 114.554 -0.310 0.000 2.943 40 T HA 0.570 4.921 4.350 0.001 0.000 0.284 40 T C 0.107 174.596 174.700 -0.351 0.000 1.015 40 T CA -0.655 61.274 62.100 -0.284 0.000 1.042 40 T CB 1.015 69.819 68.868 -0.106 0.000 1.055 40 T HN 0.185 nan 8.240 nan 0.000 0.500 41 W N 1.474 122.739 121.300 -0.058 0.000 2.387 41 W HA 0.422 5.083 4.660 0.001 0.000 0.310 41 W C 0.683 177.268 176.519 0.110 0.000 1.181 41 W CA -0.596 56.732 57.345 -0.029 0.000 1.333 41 W CB 0.421 29.756 29.460 -0.209 0.000 1.286 41 W HN 0.782 nan 8.180 nan 0.000 0.455 42 E N 5.311 125.744 120.200 0.388 0.000 2.197 42 E HA 0.306 4.657 4.350 0.001 0.000 0.281 42 E C -2.204 174.666 176.600 0.450 0.000 0.995 42 E CA -2.549 54.056 56.400 0.340 0.000 0.808 42 E CB 1.149 30.964 29.700 0.191 0.000 1.093 42 E HN 0.018 nan 8.360 nan 0.000 0.394 43 P HA -0.041 nan 4.420 nan 0.000 0.262 43 P C -1.027 176.354 177.300 0.135 0.000 1.182 43 P CA 0.437 63.607 63.100 0.117 0.000 0.761 43 P CB 0.296 32.047 31.700 0.086 0.000 0.795 44 F N 3.522 123.406 119.950 -0.109 0.000 2.549 44 F HA 0.591 5.119 4.527 0.001 0.000 0.275 44 F C 0.139 175.901 175.800 -0.063 0.000 0.990 44 F CA 0.572 58.564 58.000 -0.012 0.000 1.274 44 F CB 0.424 39.490 39.000 0.110 0.000 1.064 44 F HN 0.385 nan 8.300 nan 0.000 0.715 45 A N -0.274 122.438 122.820 -0.180 0.000 2.597 45 A HA 0.639 4.959 4.320 0.001 0.000 0.292 45 A C -1.158 176.281 177.584 -0.242 0.000 1.057 45 A CA 0.049 51.929 52.037 -0.261 0.000 0.674 45 A CB 0.568 19.398 19.000 -0.283 0.000 1.278 45 A HN 0.520 nan 8.150 nan 0.000 0.416 46 S N -0.575 114.966 115.700 -0.264 0.000 2.596 46 S HA 0.991 5.462 4.470 0.001 0.000 0.270 46 S C -0.189 174.242 174.600 -0.282 0.000 1.155 46 S CA -0.016 57.963 58.200 -0.368 0.000 0.827 46 S CB 1.326 64.195 63.200 -0.552 0.000 1.130 46 S HN 2.703 nan 8.310 nan 0.000 0.467 47 G N 0.400 109.019 108.800 -0.301 0.000 2.342 47 G HA2 0.548 4.508 3.960 0.001 0.000 0.297 47 G HA3 0.548 4.508 3.960 0.001 0.000 0.297 47 G C -2.372 172.423 174.900 -0.176 0.000 1.313 47 G CA -0.934 44.048 45.100 -0.197 0.000 0.830 47 G HN 0.736 nan 8.290 nan 0.000 0.506 48 K N 0.437 120.763 120.400 -0.124 0.000 2.371 48 K HA 0.601 4.921 4.320 0.001 0.000 0.251 48 K C 0.053 176.595 176.600 -0.096 0.000 0.934 48 K CA -0.685 55.544 56.287 -0.097 0.000 0.798 48 K CB 2.124 34.585 32.500 -0.064 0.000 1.204 48 K HN 0.819 nan 8.250 nan 0.000 0.427 49 T N -0.685 113.808 114.554 -0.102 0.000 2.932 49 T HA 0.051 4.402 4.350 0.001 0.000 0.312 49 T C 0.764 175.419 174.700 -0.075 0.000 1.071 49 T CA -0.626 61.408 62.100 -0.110 0.000 1.128 49 T CB 0.717 69.506 68.868 -0.131 0.000 0.984 49 T HN 0.577 nan 8.240 nan 0.000 0.549 50 S N 1.764 117.421 115.700 -0.071 0.000 2.652 50 S HA 0.234 4.704 4.470 0.001 0.000 0.267 50 S C 1.151 175.734 174.600 -0.028 0.000 1.201 50 S CA -0.885 57.293 58.200 -0.037 0.000 0.996 50 S CB 0.506 63.695 63.200 -0.017 0.000 1.054 50 S HN 0.738 nan 8.310 nan 0.000 0.561 51 E N 0.752 120.945 120.200 -0.012 0.000 2.267 51 E HA -0.099 4.252 4.350 0.001 0.000 0.197 51 E C 1.866 178.462 176.600 -0.006 0.000 0.998 51 E CA 1.404 57.801 56.400 -0.005 0.000 0.830 51 E CB -0.403 29.297 29.700 0.001 0.000 0.751 51 E HN 0.777 nan 8.360 nan 0.000 0.491 52 S N -1.180 114.515 115.700 -0.007 0.000 2.575 52 S HA 0.256 4.727 4.470 0.001 0.000 0.215 52 S C 1.471 176.053 174.600 -0.031 0.000 0.966 52 S CA 0.450 58.646 58.200 -0.007 0.000 0.911 52 S CB 0.486 63.695 63.200 0.015 0.000 0.780 52 S HN 0.253 nan 8.310 nan 0.000 0.514 53 G N 0.767 109.535 108.800 -0.054 0.000 2.143 53 G HA2 -0.231 3.730 3.960 0.001 0.000 0.248 53 G HA3 -0.231 3.730 3.960 0.001 0.000 0.248 53 G C -0.309 174.517 174.900 -0.123 0.000 0.991 53 G CA 0.254 45.300 45.100 -0.090 0.000 0.689 53 G HN 0.631 nan 8.290 nan 0.000 0.522 54 E N -1.007 119.111 120.200 -0.137 0.000 2.212 54 E HA 0.720 5.070 4.350 0.001 0.000 0.270 54 E C -0.885 175.526 176.600 -0.316 0.000 0.956 54 E CA -1.106 55.142 56.400 -0.255 0.000 0.825 54 E CB 2.239 31.756 29.700 -0.305 0.000 1.167 54 E HN 0.186 nan 8.360 nan 0.000 0.400 55 L N 2.504 123.469 121.223 -0.431 0.000 2.446 55 L HA 0.354 4.695 4.340 0.001 0.000 0.268 55 L C -1.640 174.977 176.870 -0.422 0.000 0.975 55 L CA -0.225 54.417 54.840 -0.330 0.000 0.848 55 L CB 0.684 42.619 42.059 -0.206 0.000 1.225 55 L HN 0.585 nan 8.230 nan 0.000 0.410 56 H N 2.430 121.462 119.070 -0.063 0.000 2.812 56 H HA 0.794 5.350 4.556 0.001 0.000 0.355 56 H C 0.851 176.137 175.328 -0.071 0.000 1.207 56 H CA -0.454 55.557 56.048 -0.062 0.000 1.217 56 H CB 1.613 31.346 29.762 -0.048 0.000 1.874 56 H HN 0.681 nan 8.280 nan 0.000 0.581 57 G N -0.081 108.768 108.800 0.082 0.000 2.148 57 G HA2 -0.288 3.672 3.960 0.001 0.000 0.254 57 G HA3 -0.288 3.672 3.960 0.001 0.000 0.254 57 G C 0.849 175.716 174.900 -0.055 0.000 0.981 57 G CA 0.578 45.679 45.100 0.002 0.000 0.670 57 G HN 0.520 nan 8.290 nan 0.000 0.528 58 L N -0.935 120.240 121.223 -0.080 0.000 2.083 58 L HA 0.157 4.497 4.340 0.001 0.000 0.209 58 L C 1.712 178.485 176.870 -0.162 0.000 1.083 58 L CA 1.991 56.755 54.840 -0.127 0.000 0.752 58 L CB -0.179 41.808 42.059 -0.120 0.000 0.899 58 L HN 0.469 nan 8.230 nan 0.000 0.433 59 T N -2.311 112.164 114.554 -0.131 0.000 2.671 59 T HA 0.433 4.784 4.350 0.001 0.000 0.300 59 T C -0.879 173.800 174.700 -0.035 0.000 1.238 59 T CA -0.195 61.839 62.100 -0.110 0.000 1.020 59 T CB 1.660 70.501 68.868 -0.045 0.000 1.503 59 T HN 0.173 nan 8.240 nan 0.000 0.497 60 T N -1.317 113.261 114.554 0.039 0.000 2.926 60 T HA 0.510 4.860 4.350 0.001 0.000 0.289 60 T C 1.011 175.812 174.700 0.169 0.000 1.054 60 T CA -0.443 61.702 62.100 0.075 0.000 1.015 60 T CB 1.674 70.573 68.868 0.053 0.000 1.167 60 T HN 0.742 nan 8.240 nan 0.000 0.526 61 E N 0.170 120.462 120.200 0.154 0.000 2.085 61 E HA -0.250 4.101 4.350 0.001 0.000 0.194 61 E C 1.766 178.481 176.600 0.190 0.000 0.994 61 E CA 1.656 58.175 56.400 0.198 0.000 0.801 61 E CB -0.078 29.703 29.700 0.134 0.000 0.743 61 E HN 0.769 nan 8.360 nan 0.000 0.453 62 E N 0.899 121.183 120.200 0.140 0.000 2.051 62 E HA -0.241 4.109 4.350 0.001 0.000 0.192 62 E C 1.881 178.579 176.600 0.163 0.000 0.991 62 E CA 1.805 58.278 56.400 0.122 0.000 0.799 62 E CB -0.114 29.637 29.700 0.084 0.000 0.748 62 E HN 0.403 nan 8.360 nan 0.000 0.449 63 E N -1.336 118.984 120.200 0.201 0.000 2.216 63 E HA -0.111 4.240 4.350 0.001 0.000 0.192 63 E C -0.040 176.842 176.600 0.471 0.000 0.988 63 E CA 0.063 56.628 56.400 0.274 0.000 0.834 63 E CB -0.086 29.734 29.700 0.201 0.000 0.772 63 E HN 0.213 nan 8.360 nan 0.000 0.479 64 F N 3.163 123.262 119.950 0.248 0.000 2.626 64 F HA 0.159 4.686 4.527 0.000 0.000 0.353 64 F C 0.013 175.891 175.800 0.130 0.000 1.230 64 F CA -1.344 56.771 58.000 0.192 0.000 1.298 64 F CB -0.506 38.559 39.000 0.107 0.000 1.670 64 F HN -0.200 nan 8.300 nan 0.000 0.633 65 V N 0.973 120.991 119.914 0.173 0.000 3.336 65 V HA 0.313 4.433 4.120 0.001 0.000 0.304 65 V C 0.542 176.611 176.094 -0.043 0.000 1.073 65 V CA -1.130 61.197 62.300 0.046 0.000 1.074 65 V CB 0.638 32.517 31.823 0.093 0.000 1.161 65 V HN 0.531 nan 8.190 nan 0.000 0.460 66 E N 0.415 120.587 120.200 -0.048 0.000 2.502 66 E HA 0.446 4.796 4.350 0.001 0.000 0.261 66 E C 0.156 176.734 176.600 -0.036 0.000 0.974 66 E CA 0.870 57.239 56.400 -0.051 0.000 0.936 66 E CB 0.030 29.709 29.700 -0.035 0.000 0.926 66 E HN 1.285 nan 8.360 nan 0.000 0.459 67 G N 2.897 111.673 108.800 -0.039 0.000 2.315 67 G HA2 0.242 4.202 3.960 0.001 0.000 0.294 67 G HA3 0.242 4.202 3.960 0.001 0.000 0.294 67 G C -1.370 173.391 174.900 -0.231 0.000 1.300 67 G CA -0.919 44.058 45.100 -0.205 0.000 0.843 67 G HN 0.515 nan 8.290 nan 0.000 0.527 68 I N 0.844 121.189 120.570 -0.375 0.000 2.339 68 I HA 0.467 4.638 4.170 0.001 0.000 0.290 68 I C -0.888 175.005 176.117 -0.373 0.000 0.994 68 I CA -0.615 60.535 61.300 -0.250 0.000 1.191 68 I CB 1.262 39.187 38.000 -0.124 0.000 1.343 68 I HN 0.383 nan 8.210 nan 0.000 0.458 69 Y N 4.777 124.861 120.300 -0.360 0.000 2.549 69 Y HA 0.525 5.076 4.550 0.000 0.000 0.339 69 Y C -0.025 175.706 175.900 -0.283 0.000 1.053 69 Y CA -0.850 57.049 58.100 -0.334 0.000 1.105 69 Y CB 1.895 39.952 38.460 -0.672 0.000 1.258 69 Y HN 0.388 nan 8.280 nan 0.000 0.478 70 K N 1.390 121.771 120.400 -0.032 0.000 2.426 70 K HA 0.688 5.008 4.320 0.001 0.000 0.254 70 K C -2.154 174.484 176.600 0.062 0.000 0.936 70 K CA -0.572 55.607 56.287 -0.181 0.000 0.801 70 K CB 1.358 33.365 32.500 -0.822 0.000 1.139 70 K HN 0.512 nan 8.250 nan 0.000 0.424 71 V N 4.095 124.076 119.914 0.112 0.000 2.347 71 V HA 0.255 4.376 4.120 0.001 0.000 0.280 71 V C -0.379 175.735 176.094 0.033 0.000 1.021 71 V CA -0.600 61.768 62.300 0.113 0.000 0.847 71 V CB 1.156 33.068 31.823 0.147 0.000 0.990 71 V HN 0.822 nan 8.190 nan 0.000 0.444 72 E N 5.417 125.644 120.200 0.045 0.000 2.133 72 E HA 0.551 4.901 4.350 0.001 0.000 0.274 72 E C -1.190 175.394 176.600 -0.025 0.000 0.930 72 E CA -0.589 55.782 56.400 -0.049 0.000 0.770 72 E CB 1.255 30.924 29.700 -0.051 0.000 1.104 72 E HN 0.645 nan 8.360 nan 0.000 0.403 73 I N 3.623 124.153 120.570 -0.067 0.000 2.378 73 I HA 0.135 4.305 4.170 0.001 0.000 0.291 73 I C -0.252 175.864 176.117 -0.001 0.000 0.992 73 I CA -0.816 60.452 61.300 -0.054 0.000 1.154 73 I CB 1.500 39.425 38.000 -0.126 0.000 1.315 73 I HN 0.504 nan 8.210 nan 0.000 0.448 74 D N 4.707 125.127 120.400 0.033 0.000 2.508 74 D HA 0.031 4.672 4.640 0.001 0.000 0.224 74 D C 1.399 177.739 176.300 0.067 0.000 1.171 74 D CA -0.151 53.899 54.000 0.084 0.000 1.006 74 D CB 0.626 41.485 40.800 0.099 0.000 1.073 74 D HN 0.674 nan 8.370 nan 0.000 0.513 75 T N 0.088 114.690 114.554 0.080 0.000 2.904 75 T HA -0.133 4.218 4.350 0.001 0.000 0.267 75 T C 1.798 176.647 174.700 0.248 0.000 1.059 75 T CA 0.656 62.821 62.100 0.109 0.000 1.137 75 T CB -0.036 68.932 68.868 0.167 0.000 0.879 75 T HN 0.261 nan 8.240 nan 0.000 0.467 76 K N 1.071 121.606 120.400 0.225 0.000 2.032 76 K HA -0.103 4.217 4.320 0.001 0.000 0.209 76 K C 2.604 179.313 176.600 0.181 0.000 1.048 76 K CA 1.602 58.021 56.287 0.220 0.000 0.927 76 K CB -0.365 32.205 32.500 0.116 0.000 0.712 76 K HN 0.339 nan 8.250 nan 0.000 0.441 77 S N 0.031 115.808 115.700 0.127 0.000 2.368 77 S HA -0.180 4.291 4.470 0.001 0.000 0.225 77 S C 1.580 176.218 174.600 0.064 0.000 1.030 77 S CA 1.318 59.571 58.200 0.087 0.000 0.999 77 S CB -0.480 62.764 63.200 0.072 0.000 0.844 77 S HN 0.412 nan 8.310 nan 0.000 0.459 78 Y N 0.877 121.128 120.300 -0.081 0.000 2.097 78 Y HA -0.244 4.306 4.550 0.001 0.000 0.282 78 Y C 1.930 177.695 175.900 -0.224 0.000 1.152 78 Y CA 1.586 59.546 58.100 -0.232 0.000 1.136 78 Y CB -0.600 37.608 38.460 -0.420 0.000 0.975 78 Y HN 0.294 nan 8.280 nan 0.000 0.498 79 W N 0.691 122.026 121.300 0.058 0.000 2.381 79 W HA -0.113 4.547 4.660 0.001 0.000 0.301 79 W C 2.432 178.918 176.519 -0.056 0.000 1.205 79 W CA 1.204 58.538 57.345 -0.018 0.000 1.285 79 W CB -0.210 29.309 29.460 0.098 0.000 1.133 79 W HN -0.105 nan 8.180 nan 0.000 0.521 80 K N 0.125 120.638 120.400 0.188 0.000 2.103 80 K HA -0.142 4.178 4.320 0.001 0.000 0.207 80 K C 2.153 178.773 176.600 0.032 0.000 1.048 80 K CA 1.414 57.761 56.287 0.101 0.000 0.930 80 K CB -0.523 32.025 32.500 0.079 0.000 0.716 80 K HN 0.126 nan 8.250 nan 0.000 0.444 81 A N 0.572 123.372 122.820 -0.034 0.000 2.121 81 A HA -0.064 4.257 4.320 0.001 0.000 0.218 81 A C 1.751 179.280 177.584 -0.092 0.000 1.154 81 A CA 1.032 53.025 52.037 -0.074 0.000 0.679 81 A CB -0.108 18.824 19.000 -0.112 0.000 0.795 81 A HN 0.113 nan 8.150 nan 0.000 0.458 82 L N -1.621 119.544 121.223 -0.095 0.000 2.592 82 L HA 0.298 4.639 4.340 0.001 0.000 0.227 82 L C 1.613 178.506 176.870 0.038 0.000 1.127 82 L CA 1.205 56.015 54.840 -0.050 0.000 0.884 82 L CB 0.196 42.215 42.059 -0.067 0.000 1.065 82 L HN 0.538 nan 8.230 nan 0.000 0.457 83 G N -0.149 108.682 108.800 0.052 0.000 2.141 83 G HA2 -0.244 3.717 3.960 0.001 0.000 0.231 83 G HA3 -0.244 3.717 3.960 0.001 0.000 0.231 83 G C 0.231 175.181 174.900 0.084 0.000 0.984 83 G CA -0.014 45.122 45.100 0.059 0.000 0.660 83 G HN 0.237 nan 8.290 nan 0.000 0.525 84 I N 1.240 121.891 120.570 0.134 0.000 2.441 84 I HA 0.466 4.637 4.170 0.001 0.000 0.295 84 I C 0.203 176.396 176.117 0.128 0.000 0.994 84 I CA -0.740 60.637 61.300 0.129 0.000 1.144 84 I CB 2.088 40.179 38.000 0.153 0.000 1.314 84 I HN 0.019 nan 8.210 nan 0.000 0.445 85 S N 7.456 123.206 115.700 0.083 0.000 2.410 85 S HA 0.390 4.860 4.470 0.001 0.000 0.304 85 S C -2.089 172.517 174.600 0.011 0.000 1.095 85 S CA -0.989 57.248 58.200 0.063 0.000 1.089 85 S CB 0.596 63.830 63.200 0.056 0.000 0.968 85 S HN 0.444 nan 8.310 nan 0.000 0.480 86 P HA 0.331 nan 4.420 nan 0.000 0.284 86 P C 0.459 177.568 177.300 -0.318 0.000 1.287 86 P CA -0.711 62.267 63.100 -0.203 0.000 0.824 86 P CB 0.821 32.507 31.700 -0.024 0.000 1.180 87 F N 0.491 119.975 119.950 -0.776 0.000 2.149 87 F HA 0.026 4.553 4.527 0.001 0.000 0.294 87 F C 1.017 176.519 175.800 -0.498 0.000 1.095 87 F CA 1.027 58.542 58.000 -0.809 0.000 1.276 87 F CB -0.706 37.604 39.000 -1.149 0.000 1.023 87 F HN 0.301 nan 8.300 nan 0.000 0.480 88 H N 0.254 119.266 119.070 -0.096 0.000 2.505 88 H HA 0.176 4.732 4.556 0.001 0.000 0.351 88 H C 1.257 176.497 175.328 -0.147 0.000 1.151 88 H CA -0.170 55.809 56.048 -0.115 0.000 1.339 88 H CB 0.659 30.529 29.762 0.180 0.000 1.483 88 H HN 0.029 nan 8.280 nan 0.000 0.558 89 E N 1.330 121.446 120.200 -0.140 0.000 2.107 89 E HA -0.054 4.296 4.350 0.001 0.000 0.191 89 E C 0.311 176.809 176.600 -0.171 0.000 0.982 89 E CA 1.135 57.389 56.400 -0.243 0.000 0.809 89 E CB 0.169 29.596 29.700 -0.454 0.000 0.756 89 E HN 0.776 nan 8.360 nan 0.000 0.459 90 H N -3.228 115.881 119.070 0.064 0.000 2.917 90 H HA 0.641 5.197 4.556 0.001 0.000 0.299 90 H C -1.342 173.932 175.328 -0.090 0.000 1.418 90 H CA -0.870 55.176 56.048 -0.003 0.000 1.138 90 H CB 0.908 30.654 29.762 -0.026 0.000 1.830 90 H HN -0.036 nan 8.280 nan 0.000 0.514 91 A N 1.004 123.800 122.820 -0.039 0.000 2.318 91 A HA 0.507 4.827 4.320 0.001 0.000 0.324 91 A C -0.540 176.975 177.584 -0.115 0.000 1.170 91 A CA -0.616 51.184 52.037 -0.395 0.000 0.810 91 A CB 1.117 19.510 19.000 -1.012 0.000 1.198 91 A HN 0.615 nan 8.150 nan 0.000 0.484 92 E N 0.942 121.141 120.200 -0.001 0.000 2.266 92 E HA 0.566 4.916 4.350 0.001 0.000 0.268 92 E C -1.496 175.133 176.600 0.047 0.000 0.879 92 E CA -0.765 55.627 56.400 -0.012 0.000 0.762 92 E CB 2.575 32.249 29.700 -0.043 0.000 1.199 92 E HN 0.368 nan 8.360 nan 0.000 0.422 93 V N 2.976 122.924 119.914 0.057 0.000 2.483 93 V HA 0.342 4.462 4.120 0.001 0.000 0.297 93 V C -0.655 175.571 176.094 0.221 0.000 1.027 93 V CA -0.746 61.640 62.300 0.144 0.000 0.855 93 V CB 1.773 33.673 31.823 0.129 0.000 0.995 93 V HN 0.398 nan 8.190 nan 0.000 0.424 94 V N 6.495 126.551 119.914 0.237 0.000 2.487 94 V HA 0.730 4.850 4.120 0.001 0.000 0.298 94 V C -0.669 175.639 176.094 0.356 0.000 1.028 94 V CA -0.557 61.876 62.300 0.221 0.000 0.860 94 V CB 1.394 33.295 31.823 0.130 0.000 0.991 94 V HN 0.821 nan 8.190 nan 0.000 0.427 95 F N 0.913 120.930 119.950 0.112 0.000 2.654 95 F HA 0.723 5.251 4.527 0.001 0.000 0.308 95 F C -0.358 175.502 175.800 0.100 0.000 1.108 95 F CA -0.956 57.095 58.000 0.086 0.000 0.957 95 F CB 1.135 40.161 39.000 0.044 0.000 1.309 95 F HN 0.253 nan 8.300 nan 0.000 0.446 96 T N 2.365 117.002 114.554 0.138 0.000 2.832 96 T HA 0.676 5.026 4.350 0.001 0.000 0.296 96 T C -0.094 174.673 174.700 0.112 0.000 0.968 96 T CA 0.126 62.258 62.100 0.052 0.000 1.107 96 T CB 0.824 69.732 68.868 0.067 0.000 0.916 96 T HN 0.929 nan 8.240 nan 0.000 0.517 97 A N 3.581 126.388 122.820 -0.022 0.000 2.365 97 A HA 0.670 4.990 4.320 0.001 0.000 0.318 97 A C 0.524 178.052 177.584 -0.093 0.000 1.091 97 A CA -0.915 51.042 52.037 -0.133 0.000 0.763 97 A CB 0.504 19.131 19.000 -0.622 0.000 1.248 97 A HN 0.829 nan 8.150 nan 0.000 0.442 98 N N 1.003 119.729 118.700 0.043 0.000 2.725 98 N HA -0.163 4.578 4.740 0.001 0.000 0.249 98 N C 0.074 175.593 175.510 0.016 0.000 1.103 98 N CA 1.259 54.321 53.050 0.021 0.000 0.707 98 N CB -0.736 37.667 38.487 -0.141 0.000 1.043 98 N HN 0.919 nan 8.380 nan 0.000 0.553 99 D N -1.280 119.146 120.400 0.044 0.000 2.349 99 D HA 0.034 4.675 4.640 0.001 0.000 0.224 99 D C 0.195 176.511 176.300 0.027 0.000 1.029 99 D CA 0.245 54.260 54.000 0.025 0.000 0.879 99 D CB 0.013 40.830 40.800 0.030 0.000 0.906 99 D HN 0.169 nan 8.370 nan 0.000 0.528 100 S N -0.418 115.303 115.700 0.034 0.000 3.021 100 S HA 0.569 5.039 4.470 0.001 0.000 0.252 100 S C 0.468 175.080 174.600 0.020 0.000 0.996 100 S CA -0.284 57.931 58.200 0.025 0.000 1.084 100 S CB 1.271 64.487 63.200 0.027 0.000 1.021 100 S HN 0.695 nan 8.310 nan 0.000 0.566 101 G N 2.686 111.498 108.800 0.019 0.000 2.497 101 G HA2 0.026 3.986 3.960 0.001 0.000 0.686 101 G HA3 0.026 3.986 3.960 0.001 0.000 0.686 101 G C -3.540 171.372 174.900 0.022 0.000 1.288 101 G CA -1.262 43.848 45.100 0.016 0.000 0.899 101 G HN 0.039 nan 8.290 nan 0.000 0.608 102 P HA 0.419 nan 4.420 nan 0.000 0.268 102 P C -0.355 176.963 177.300 0.029 0.000 1.204 102 P CA 0.134 63.259 63.100 0.041 0.000 0.768 102 P CB 0.792 32.526 31.700 0.056 0.000 0.842 103 R N 2.252 122.780 120.500 0.045 0.000 2.836 103 R HA 0.476 4.817 4.340 0.001 0.000 0.269 103 R C 0.172 176.414 176.300 -0.097 0.000 1.010 103 R CA -0.953 55.075 56.100 -0.120 0.000 0.930 103 R CB 1.903 31.988 30.300 -0.358 0.000 1.218 103 R HN 0.491 nan 8.270 nan 0.000 0.473 104 R N 1.257 121.634 120.500 -0.205 0.000 2.346 104 R HA 0.436 4.777 4.340 0.001 0.000 0.311 104 R C -0.789 175.352 176.300 -0.265 0.000 0.983 104 R CA -0.523 55.536 56.100 -0.067 0.000 0.880 104 R CB 1.075 31.362 30.300 -0.022 0.000 1.100 104 R HN 0.452 nan 8.270 nan 0.000 0.453 105 Y N 0.324 120.676 120.300 0.087 0.000 2.350 105 Y HA 0.264 4.815 4.550 0.000 0.000 0.338 105 Y C 0.176 176.054 175.900 -0.038 0.000 0.961 105 Y CA -0.629 57.479 58.100 0.013 0.000 1.100 105 Y CB 2.457 40.940 38.460 0.038 0.000 1.179 105 Y HN 0.408 nan 8.280 nan 0.000 0.454 106 T N 5.375 119.965 114.554 0.061 0.000 2.770 106 T HA 0.488 4.839 4.350 0.001 0.000 0.283 106 T C -0.448 174.235 174.700 -0.028 0.000 0.988 106 T CA -0.526 61.580 62.100 0.009 0.000 0.957 106 T CB 0.336 69.202 68.868 -0.004 0.000 0.930 106 T HN 0.279 nan 8.240 nan 0.000 0.443 107 I N 3.405 123.944 120.570 -0.051 0.000 2.328 107 I HA 0.545 4.715 4.170 0.001 0.000 0.287 107 I C 0.334 176.416 176.117 -0.058 0.000 1.012 107 I CA -0.898 60.355 61.300 -0.078 0.000 1.195 107 I CB 0.579 38.520 38.000 -0.098 0.000 1.350 107 I HN 0.631 nan 8.210 nan 0.000 0.464 108 A N 5.167 127.961 122.820 -0.043 0.000 2.318 108 A HA 0.839 5.159 4.320 0.001 0.000 0.324 108 A C -0.142 177.431 177.584 -0.019 0.000 1.170 108 A CA -0.381 51.635 52.037 -0.035 0.000 0.810 108 A CB 0.986 19.972 19.000 -0.023 0.000 1.198 108 A HN 0.645 nan 8.150 nan 0.000 0.484 109 T N 2.464 117.002 114.554 -0.028 0.000 2.879 109 T HA 0.478 4.829 4.350 0.001 0.000 0.290 109 T C -1.031 173.674 174.700 0.009 0.000 0.993 109 T CA -0.269 61.830 62.100 -0.003 0.000 0.975 109 T CB 1.144 69.981 68.868 -0.052 0.000 0.981 109 T HN 0.623 nan 8.240 nan 0.000 0.439 110 L N 4.740 126.004 121.223 0.068 0.000 2.282 110 L HA 0.647 4.988 4.340 0.001 0.000 0.288 110 L C -1.284 175.684 176.870 0.163 0.000 1.033 110 L CA -0.462 54.431 54.840 0.088 0.000 0.807 110 L CB 0.457 42.567 42.059 0.085 0.000 1.209 110 L HN 0.582 nan 8.230 nan 0.000 0.423 111 L N 4.644 125.982 121.223 0.191 0.000 2.317 111 L HA 0.654 4.994 4.340 0.001 0.000 0.281 111 L C -0.081 177.127 176.870 0.564 0.000 1.024 111 L CA -0.365 54.700 54.840 0.376 0.000 0.810 111 L CB 1.664 43.910 42.059 0.311 0.000 1.240 111 L HN 0.648 nan 8.230 nan 0.000 0.427 112 S N 1.972 117.965 115.700 0.489 0.000 2.599 112 S HA 0.441 4.912 4.470 0.001 0.000 0.287 112 S C -2.038 172.501 174.600 -0.102 0.000 1.105 112 S CA -0.988 57.342 58.200 0.218 0.000 0.899 112 S CB 2.408 65.687 63.200 0.132 0.000 1.100 112 S HN 0.365 nan 8.310 nan 0.000 0.482 113 P HA -0.065 nan 4.420 nan 0.000 0.216 113 P C 0.095 177.283 177.300 -0.186 0.000 1.150 113 P CA 1.371 63.991 63.100 -0.800 0.000 0.837 113 P CB 0.062 31.398 31.700 -0.606 0.000 0.786 114 Y N -1.865 118.371 120.300 -0.107 0.000 2.636 114 Y HA 0.469 5.020 4.550 0.001 0.000 0.260 114 Y C 0.632 176.602 175.900 0.116 0.000 1.177 114 Y CA -0.068 58.023 58.100 -0.014 0.000 1.209 114 Y CB 0.612 38.984 38.460 -0.147 0.000 1.166 114 Y HN -0.167 nan 8.280 nan 0.000 0.531 115 S N -0.025 115.856 115.700 0.302 0.000 2.547 115 S HA 0.640 5.111 4.470 0.001 0.000 0.270 115 S C -1.924 172.823 174.600 0.244 0.000 1.150 115 S CA -0.511 57.815 58.200 0.210 0.000 0.850 115 S CB 0.786 64.046 63.200 0.101 0.000 1.118 115 S HN 0.173 nan 8.310 nan 0.000 0.461 116 Y N -0.111 120.222 120.300 0.055 0.000 2.581 116 Y HA 0.829 5.379 4.550 0.001 0.000 0.337 116 Y C -0.688 175.221 175.900 0.015 0.000 1.108 116 Y CA -0.938 57.184 58.100 0.036 0.000 1.033 116 Y CB 1.135 39.595 38.460 0.001 0.000 1.318 116 Y HN 0.526 nan 8.280 nan 0.000 0.459 117 S N 1.361 117.195 115.700 0.224 0.000 2.500 117 S HA 0.743 5.213 4.470 0.001 0.000 0.301 117 S C -1.249 173.457 174.600 0.176 0.000 1.092 117 S CA -0.248 58.029 58.200 0.128 0.000 1.030 117 S CB 1.609 64.853 63.200 0.075 0.000 1.031 117 S HN 1.023 nan 8.310 nan 0.000 0.483 118 T N 2.462 117.102 114.554 0.143 0.000 2.886 118 T HA 0.664 5.015 4.350 0.001 0.000 0.292 118 T C -0.976 173.756 174.700 0.054 0.000 1.012 118 T CA -0.277 61.886 62.100 0.105 0.000 0.982 118 T CB 1.715 70.667 68.868 0.139 0.000 1.018 118 T HN 0.663 nan 8.240 nan 0.000 0.451 119 T N 2.079 116.647 114.554 0.023 0.000 2.896 119 T HA 0.794 5.144 4.350 0.001 0.000 0.297 119 T C -1.291 173.396 174.700 -0.021 0.000 1.108 119 T CA -0.366 61.737 62.100 0.006 0.000 1.004 119 T CB 1.325 70.198 68.868 0.008 0.000 1.159 119 T HN 0.917 nan 8.240 nan 0.000 0.499 120 A N 2.320 125.123 122.820 -0.028 0.000 2.350 120 A HA 0.795 5.115 4.320 0.001 0.000 0.324 120 A C -1.027 176.541 177.584 -0.027 0.000 1.118 120 A CA -0.557 51.451 52.037 -0.048 0.000 0.783 120 A CB 1.347 20.300 19.000 -0.079 0.000 1.236 120 A HN 0.711 nan 8.150 nan 0.000 0.457 121 V N 2.543 122.439 119.914 -0.030 0.000 2.378 121 V HA 0.469 4.589 4.120 0.001 0.000 0.288 121 V C -0.518 175.533 176.094 -0.072 0.000 1.016 121 V CA -0.499 61.778 62.300 -0.037 0.000 0.840 121 V CB 1.281 33.086 31.823 -0.030 0.000 0.994 121 V HN 0.624 nan 8.190 nan 0.000 0.431 122 V N 4.384 124.236 119.914 -0.103 0.000 2.409 122 V HA 0.720 4.841 4.120 0.001 0.000 0.291 122 V C 0.264 176.250 176.094 -0.179 0.000 1.020 122 V CA -0.295 61.870 62.300 -0.226 0.000 0.848 122 V CB 1.869 33.558 31.823 -0.224 0.000 0.990 122 V HN 1.023 nan 8.190 nan 0.000 0.430 123 T N 0.491 114.922 114.554 -0.205 0.000 2.916 123 T HA 0.484 4.834 4.350 0.001 0.000 0.292 123 T C -0.527 174.094 174.700 -0.132 0.000 1.055 123 T CA -0.839 61.184 62.100 -0.129 0.000 1.009 123 T CB 2.008 70.829 68.868 -0.079 0.000 1.118 123 T HN 0.374 nan 8.240 nan 0.000 0.497 124 N N 3.128 121.780 118.700 -0.081 0.000 2.500 124 N HA 0.340 5.081 4.740 0.001 0.000 0.236 124 N C -2.352 173.137 175.510 -0.036 0.000 1.022 124 N CA -1.528 51.488 53.050 -0.057 0.000 0.935 124 N CB -0.006 38.456 38.487 -0.042 0.000 1.147 124 N HN 0.496 nan 8.380 nan 0.000 0.512 125 P HA -0.104 nan 4.420 nan 0.000 0.267 125 P C -0.472 176.824 177.300 -0.007 0.000 1.145 125 P CA 0.867 63.961 63.100 -0.010 0.000 0.753 125 P CB 0.236 31.939 31.700 0.005 0.000 0.748 126 K N 0.644 121.041 120.400 -0.005 0.000 6.307 126 K HA 0.059 4.379 4.320 0.001 0.000 0.970 126 K C -1.089 175.507 176.600 -0.007 0.000 1.034 126 K CA 0.129 56.414 56.287 -0.004 0.000 0.884 126 K CB -0.274 32.223 32.500 -0.004 0.000 2.279 126 K HN 0.770 nan 8.250 nan 0.000 0.343 127 E N 0.000 120.197 120.200 -0.006 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 127 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440