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 1yz1_1_C DATA FIRST_RESID -1 DATA SEQUENCE EFMIIYRDLI SHDEMFSDIY KIREIADGLC LEVEGKMVSX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXIT GVDIVMNHHL QETSFTKEAY KKYIKDYMKS DATA SEQUENCE IKGKLEEQRP ERVKPFMTGA AEQIKHILAN FKNYQFFIGE NMNPDGMVAL DATA SEQUENCE LDYREDGVTP YMIFFKDGLE MEKC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.650 176.600 0.084 0.000 1.382 -1 E CA 0.000 56.434 56.400 0.057 0.000 0.976 -1 E CB 0.000 29.733 29.700 0.054 0.000 0.812 0 F N 2.046 121.986 119.950 -0.017 0.000 2.075 0 F HA 0.230 4.748 4.527 -0.016 0.000 0.297 0 F C 0.783 176.573 175.800 -0.018 0.000 1.113 0 F CA 1.652 59.643 58.000 -0.016 0.000 1.218 0 F CB 0.353 39.342 39.000 -0.018 0.000 0.984 0 F HN 0.037 nan 8.300 nan 0.000 0.472 1 M N 0.630 120.217 119.600 -0.022 0.000 2.322 1 M HA 0.366 4.836 4.480 -0.016 0.000 0.285 1 M C -2.143 174.122 176.300 -0.059 0.000 1.119 1 M CA -0.558 54.666 55.300 -0.128 0.000 0.953 1 M CB 1.713 34.241 32.600 -0.120 0.000 1.701 1 M HN -0.222 nan 8.290 nan 0.000 0.479 2 I N 5.674 126.186 120.570 -0.097 0.000 2.433 2 I HA 0.460 4.620 4.170 -0.016 0.000 0.292 2 I C -0.548 175.427 176.117 -0.238 0.000 1.001 2 I CA -0.634 60.545 61.300 -0.201 0.000 1.119 2 I CB 1.694 39.518 38.000 -0.295 0.000 1.289 2 I HN 0.621 nan 8.210 nan 0.000 0.438 3 I N 6.609 127.007 120.570 -0.286 0.000 2.377 3 I HA 0.274 4.434 4.170 -0.016 0.000 0.293 3 I C -0.598 175.253 176.117 -0.443 0.000 0.987 3 I CA -0.674 60.487 61.300 -0.231 0.000 1.185 3 I CB 1.094 39.034 38.000 -0.099 0.000 1.341 3 I HN 0.328 nan 8.210 nan 0.000 0.455 4 Y N 5.703 125.686 120.300 -0.529 0.000 2.328 4 Y HA 0.509 5.049 4.550 -0.016 0.000 0.337 4 Y C 0.523 176.173 175.900 -0.416 0.000 1.008 4 Y CA -0.553 57.179 58.100 -0.613 0.000 1.129 4 Y CB 1.171 38.848 38.460 -1.305 0.000 1.185 4 Y HN 0.394 nan 8.280 nan 0.000 0.476 5 R N 0.912 121.364 120.500 -0.080 0.000 2.832 5 R HA 0.267 4.597 4.340 -0.016 0.000 0.271 5 R C -1.179 175.174 176.300 0.088 0.000 0.996 5 R CA -1.256 54.857 56.100 0.021 0.000 0.977 5 R CB 1.461 31.794 30.300 0.056 0.000 1.168 5 R HN 0.531 nan 8.270 nan 0.000 0.482 6 D N 2.045 122.523 120.400 0.130 0.000 2.358 6 D HA -0.043 4.587 4.640 -0.016 0.000 0.258 6 D C 0.908 177.252 176.300 0.073 0.000 1.223 6 D CA -0.121 53.972 54.000 0.156 0.000 0.886 6 D CB 1.093 41.996 40.800 0.171 0.000 1.120 6 D HN 0.330 nan 8.370 nan 0.000 0.482 7 L N 5.176 126.451 121.223 0.087 0.000 2.187 7 L HA -0.141 4.189 4.340 -0.016 0.000 0.213 7 L C 1.736 178.536 176.870 -0.117 0.000 1.100 7 L CA 1.673 56.528 54.840 0.025 0.000 0.765 7 L CB -0.179 41.903 42.059 0.039 0.000 0.904 7 L HN 0.601 nan 8.230 nan 0.000 0.437 8 I N -1.721 118.795 120.570 -0.090 0.000 2.385 8 I HA -0.123 4.038 4.170 -0.016 0.000 0.244 8 I C 2.277 178.206 176.117 -0.313 0.000 1.089 8 I CA 1.058 62.270 61.300 -0.146 0.000 1.410 8 I CB -0.262 37.758 38.000 0.032 0.000 1.117 8 I HN 0.338 nan 8.210 nan 0.000 0.429 9 S N -1.369 114.226 115.700 -0.175 0.000 2.503 9 S HA -0.062 4.398 4.470 -0.016 0.000 0.217 9 S C 0.964 175.496 174.600 -0.113 0.000 0.999 9 S CA 0.201 58.334 58.200 -0.112 0.000 0.914 9 S CB -0.147 63.084 63.200 0.052 0.000 0.782 9 S HN 0.477 nan 8.310 nan 0.000 0.520 10 H N -0.080 119.048 119.070 0.097 0.000 3.641 10 H HA -0.104 4.443 4.556 -0.015 0.000 0.193 10 H C -1.067 174.312 175.328 0.084 0.000 1.013 10 H CA 1.070 57.163 56.048 0.075 0.000 1.212 10 H CB -2.481 27.314 29.762 0.055 0.000 1.089 10 H HN 0.462 nan 8.280 nan 0.000 0.339 11 D N 1.836 122.334 120.400 0.164 0.000 2.382 11 D HA 0.151 4.781 4.640 -0.016 0.000 0.245 11 D C 0.916 177.311 176.300 0.158 0.000 1.120 11 D CA 0.008 54.107 54.000 0.165 0.000 0.890 11 D CB 0.699 41.601 40.800 0.169 0.000 1.201 11 D HN 0.353 nan 8.370 nan 0.000 0.433 12 E N 1.816 122.113 120.200 0.162 0.000 2.384 12 E HA -0.033 4.307 4.350 -0.016 0.000 0.266 12 E C 0.449 177.141 176.600 0.154 0.000 1.012 12 E CA -0.136 56.348 56.400 0.139 0.000 0.901 12 E CB 0.547 30.365 29.700 0.197 0.000 0.967 12 E HN 0.294 nan 8.360 nan 0.000 0.435 13 M N 3.725 123.352 119.600 0.045 0.000 2.858 13 M HA 0.197 4.667 4.480 -0.016 0.000 0.255 13 M C 0.031 176.302 176.300 -0.048 0.000 1.336 13 M CA 0.712 56.083 55.300 0.119 0.000 1.220 13 M CB -0.170 32.518 32.600 0.147 0.000 1.252 13 M HN 0.533 nan 8.290 nan 0.000 0.538 14 F N -1.836 117.783 119.950 -0.552 0.000 2.926 14 F HA 0.603 5.120 4.527 -0.017 0.000 0.321 14 F C -0.854 174.747 175.800 -0.332 0.000 1.168 14 F CA -1.706 55.757 58.000 -0.894 0.000 0.890 14 F CB 0.391 39.016 39.000 -0.625 0.000 1.357 14 F HN 0.004 nan 8.300 nan 0.000 0.468 15 S N -1.208 114.530 115.700 0.063 0.000 2.697 15 S HA 0.485 4.945 4.470 -0.016 0.000 0.289 15 S C -1.036 173.724 174.600 0.266 0.000 1.149 15 S CA -0.204 58.078 58.200 0.137 0.000 0.850 15 S CB 1.606 64.887 63.200 0.135 0.000 1.151 15 S HN 0.865 nan 8.310 nan 0.000 0.491 16 D N -0.286 120.220 120.400 0.178 0.000 2.519 16 D HA 0.152 4.782 4.640 -0.016 0.000 0.238 16 D C 0.489 176.742 176.300 -0.079 0.000 1.192 16 D CA -0.271 53.811 54.000 0.136 0.000 0.835 16 D CB -0.659 40.237 40.800 0.161 0.000 0.975 16 D HN 0.349 nan 8.370 nan 0.000 0.490 17 I N -0.341 120.058 120.570 -0.284 0.000 3.564 17 I HA 0.056 4.216 4.170 -0.016 0.000 0.294 17 I C -0.241 175.538 176.117 -0.564 0.000 1.289 17 I CA 0.085 61.105 61.300 -0.467 0.000 1.325 17 I CB -0.806 36.856 38.000 -0.564 0.000 1.039 17 I HN -0.008 nan 8.210 nan 0.000 0.474 18 Y N -0.432 119.876 120.300 0.013 0.000 2.598 18 Y HA 0.508 5.048 4.550 -0.015 0.000 0.340 18 Y C 0.604 176.485 175.900 -0.032 0.000 1.038 18 Y CA -1.710 56.374 58.100 -0.026 0.000 1.100 18 Y CB 0.663 39.093 38.460 -0.049 0.000 1.281 18 Y HN -0.239 nan 8.280 nan 0.000 0.488 19 K N 2.285 122.753 120.400 0.113 0.000 2.412 19 K HA 0.320 4.630 4.320 -0.016 0.000 0.281 19 K C -1.021 175.609 176.600 0.050 0.000 1.027 19 K CA 0.006 56.328 56.287 0.057 0.000 0.989 19 K CB 0.339 32.860 32.500 0.036 0.000 0.935 19 K HN 0.369 nan 8.250 nan 0.000 0.475 20 I N 3.259 123.853 120.570 0.040 0.000 2.498 20 I HA 0.365 4.525 4.170 -0.016 0.000 0.290 20 I C -0.120 176.006 176.117 0.016 0.000 1.032 20 I CA -0.655 60.648 61.300 0.005 0.000 1.073 20 I CB 1.756 39.763 38.000 0.010 0.000 1.251 20 I HN 0.549 nan 8.210 nan 0.000 0.426 21 R N 2.871 123.374 120.500 0.005 0.000 2.686 21 R HA 0.427 4.758 4.340 -0.016 0.000 0.286 21 R C -0.535 175.765 176.300 0.000 0.000 0.969 21 R CA -0.789 55.317 56.100 0.011 0.000 0.898 21 R CB 2.756 33.065 30.300 0.014 0.000 1.183 21 R HN 0.572 nan 8.270 nan 0.000 0.456 22 E N 4.728 124.935 120.200 0.011 0.000 2.146 22 E HA 0.312 4.653 4.350 -0.016 0.000 0.282 22 E C -0.492 176.109 176.600 0.002 0.000 0.989 22 E CA -0.480 55.929 56.400 0.015 0.000 0.799 22 E CB 0.726 30.448 29.700 0.036 0.000 1.088 22 E HN 0.517 nan 8.360 nan 0.000 0.397 23 I N 0.414 120.978 120.570 -0.011 0.000 3.445 23 I HA 0.768 4.929 4.170 -0.016 0.000 0.303 23 I C -0.066 176.039 176.117 -0.020 0.000 1.129 23 I CA -1.011 60.273 61.300 -0.027 0.000 0.989 23 I CB 1.651 39.618 38.000 -0.055 0.000 1.314 23 I HN 0.596 nan 8.210 nan 0.000 0.488 24 A N 1.958 124.758 122.820 -0.033 0.000 2.687 24 A HA -0.200 4.111 4.320 -0.016 0.000 0.299 24 A C 0.339 177.927 177.584 0.007 0.000 1.497 24 A CA 1.058 53.081 52.037 -0.022 0.000 0.751 24 A CB -2.411 16.575 19.000 -0.022 0.000 1.048 24 A HN 1.014 nan 8.150 nan 0.000 0.464 25 D N -2.473 117.931 120.400 0.006 0.000 2.751 25 D HA -0.196 4.434 4.640 -0.016 0.000 0.233 25 D C 1.337 177.663 176.300 0.043 0.000 1.149 25 D CA 2.455 56.468 54.000 0.021 0.000 0.682 25 D CB -1.554 39.258 40.800 0.020 0.000 1.068 25 D HN 2.419 nan 8.370 nan 0.000 0.429 26 G N -0.658 108.170 108.800 0.047 0.000 2.157 26 G HA2 -0.354 3.596 3.960 -0.016 0.000 0.248 26 G HA3 -0.354 3.596 3.960 -0.016 0.000 0.248 26 G C 0.742 175.706 174.900 0.107 0.000 0.979 26 G CA 0.362 45.505 45.100 0.072 0.000 0.650 26 G HN 0.466 nan 8.290 nan 0.000 0.529 27 L N -0.299 120.984 121.223 0.101 0.000 2.162 27 L HA 0.290 4.621 4.340 -0.016 0.000 0.205 27 L C 0.984 177.942 176.870 0.146 0.000 1.086 27 L CA 1.928 56.864 54.840 0.161 0.000 0.778 27 L CB -0.491 41.645 42.059 0.129 0.000 0.928 27 L HN 0.441 nan 8.230 nan 0.000 0.446 28 C N -0.608 118.716 119.300 0.040 0.000 2.848 28 C HA 0.621 5.071 4.460 -0.016 0.000 0.317 28 C C -0.287 174.704 174.990 0.001 0.000 1.260 28 C CA -1.145 57.855 59.018 -0.030 0.000 1.656 28 C CB 1.784 29.409 27.740 -0.191 0.000 2.174 28 C HN 0.101 nan 8.230 nan 0.000 0.479 29 L N 2.001 123.231 121.223 0.011 0.000 2.333 29 L HA 0.518 4.848 4.340 -0.016 0.000 0.280 29 L C 0.025 176.866 176.870 -0.048 0.000 1.004 29 L CA 0.117 54.953 54.840 -0.007 0.000 0.820 29 L CB 1.201 43.264 42.059 0.008 0.000 1.247 29 L HN 0.741 nan 8.230 nan 0.000 0.416 30 E N 3.347 123.507 120.200 -0.065 0.000 2.113 30 E HA 0.506 4.846 4.350 -0.016 0.000 0.273 30 E C -1.564 174.991 176.600 -0.075 0.000 0.924 30 E CA -0.565 55.802 56.400 -0.056 0.000 0.764 30 E CB 1.410 31.095 29.700 -0.024 0.000 1.104 30 E HN 0.369 nan 8.360 nan 0.000 0.406 31 V N 4.810 124.635 119.914 -0.150 0.000 2.370 31 V HA 0.189 4.299 4.120 -0.016 0.000 0.279 31 V C 0.144 176.092 176.094 -0.243 0.000 1.029 31 V CA -0.673 61.476 62.300 -0.252 0.000 0.870 31 V CB 1.273 32.778 31.823 -0.530 0.000 0.984 31 V HN 0.733 nan 8.190 nan 0.000 0.451 32 E N 3.606 123.665 120.200 -0.235 0.000 2.129 32 E HA 0.469 4.810 4.350 -0.016 0.000 0.283 32 E C 0.447 176.779 176.600 -0.447 0.000 1.080 32 E CA -0.156 55.929 56.400 -0.525 0.000 0.867 32 E CB 0.973 30.429 29.700 -0.406 0.000 1.056 32 E HN 0.855 nan 8.360 nan 0.000 0.404 33 G N 3.795 112.264 108.800 -0.552 0.000 2.568 33 G HA2 0.378 4.328 3.960 -0.016 0.000 0.293 33 G HA3 0.378 4.328 3.960 -0.016 0.000 0.293 33 G C -0.918 173.805 174.900 -0.295 0.000 1.347 33 G CA -0.423 44.427 45.100 -0.417 0.000 1.039 33 G HN 0.493 nan 8.290 nan 0.000 0.523 34 K N -0.832 119.457 120.400 -0.185 0.000 2.562 34 K HA 0.334 4.644 4.320 -0.016 0.000 0.267 34 K C -0.836 175.731 176.600 -0.056 0.000 0.938 34 K CA -0.863 55.363 56.287 -0.102 0.000 0.840 34 K CB 1.620 34.090 32.500 -0.050 0.000 1.390 34 K HN 0.288 nan 8.250 nan 0.000 0.428 35 M N 3.232 122.825 119.600 -0.013 0.000 2.200 35 M HA 0.255 4.725 4.480 -0.016 0.000 0.355 35 M C -0.519 175.786 176.300 0.008 0.000 1.283 35 M CA -0.355 54.955 55.300 0.017 0.000 1.124 35 M CB 0.529 33.160 32.600 0.051 0.000 1.625 35 M HN 0.292 nan 8.290 nan 0.000 0.463 36 V N 2.790 122.709 119.914 0.008 0.000 2.709 36 V HA 0.597 4.707 4.120 -0.016 0.000 0.308 36 V C 0.012 176.113 176.094 0.012 0.000 1.062 36 V CA -0.700 61.605 62.300 0.009 0.000 0.901 36 V CB 2.318 34.146 31.823 0.008 0.000 1.003 36 V HN 1.034 nan 8.190 nan 0.000 0.425 68 T N 2.677 117.244 114.554 0.022 0.000 2.795 68 T HA 0.893 5.233 4.350 -0.016 0.000 0.282 68 T C 0.224 174.944 174.700 0.033 0.000 0.980 68 T CA 0.475 62.589 62.100 0.023 0.000 1.012 68 T CB 1.456 70.335 68.868 0.018 0.000 0.936 68 T HN 1.057 nan 8.240 nan 0.000 0.457 69 G N 2.259 111.077 108.800 0.031 0.000 2.827 69 G HA2 0.574 4.524 3.960 -0.016 0.000 0.296 69 G HA3 0.574 4.524 3.960 -0.016 0.000 0.296 69 G C -1.229 173.680 174.900 0.014 0.000 1.362 69 G CA -0.587 44.536 45.100 0.038 0.000 0.809 69 G HN 0.749 nan 8.290 nan 0.000 0.522 70 V N 2.083 121.986 119.914 -0.019 0.000 2.461 70 V HA 0.173 4.283 4.120 -0.016 0.000 0.275 70 V C 1.335 177.366 176.094 -0.105 0.000 1.047 70 V CA 0.234 62.476 62.300 -0.097 0.000 0.955 70 V CB 1.216 32.910 31.823 -0.215 0.000 0.988 70 V HN 0.924 nan 8.190 nan 0.000 0.471 71 D N 5.019 125.369 120.400 -0.083 0.000 2.116 71 D HA -0.255 4.375 4.640 -0.016 0.000 0.193 71 D C 1.629 177.908 176.300 -0.035 0.000 0.998 71 D CA 1.666 55.651 54.000 -0.025 0.000 0.836 71 D CB -0.128 40.709 40.800 0.061 0.000 0.951 71 D HN 0.538 nan 8.370 nan 0.000 0.449 72 I N 0.367 120.819 120.570 -0.196 0.000 2.163 72 I HA -0.262 3.898 4.170 -0.016 0.000 0.243 72 I C 2.713 178.824 176.117 -0.011 0.000 1.085 72 I CA 0.910 62.095 61.300 -0.191 0.000 1.347 72 I CB -0.329 37.379 38.000 -0.487 0.000 1.044 72 I HN -0.049 nan 8.210 nan 0.000 0.408 73 V N 0.737 120.549 119.914 -0.170 0.000 2.295 73 V HA -0.313 3.798 4.120 -0.016 0.000 0.246 73 V C 2.478 178.543 176.094 -0.048 0.000 1.049 73 V CA 2.117 64.323 62.300 -0.157 0.000 1.024 73 V CB -0.512 31.120 31.823 -0.318 0.000 0.648 73 V HN 0.389 nan 8.190 nan 0.000 0.447 74 M N -0.109 119.452 119.600 -0.065 0.000 2.132 74 M HA -0.128 4.342 4.480 -0.016 0.000 0.263 74 M C 2.092 178.256 176.300 -0.227 0.000 1.065 74 M CA 1.561 56.814 55.300 -0.078 0.000 1.122 74 M CB -0.690 31.885 32.600 -0.042 0.000 1.365 74 M HN 0.344 nan 8.290 nan 0.000 0.411 75 N N 0.131 118.697 118.700 -0.223 0.000 2.166 75 N HA -0.122 4.609 4.740 -0.016 0.000 0.186 75 N C 0.856 175.912 175.510 -0.756 0.000 1.019 75 N CA 1.299 54.087 53.050 -0.437 0.000 0.856 75 N CB -0.370 37.900 38.487 -0.361 0.000 0.993 75 N HN 0.532 nan 8.380 nan 0.000 0.426 76 H N -0.815 118.160 119.070 -0.159 0.000 2.528 76 H HA 0.265 4.811 4.556 -0.016 0.000 0.282 76 H C -0.411 174.908 175.328 -0.015 0.000 1.097 76 H CA -0.296 55.707 56.048 -0.074 0.000 1.121 76 H CB -0.098 29.721 29.762 0.094 0.000 1.590 76 H HN 0.171 nan 8.280 nan 0.000 0.553 77 H N -0.136 119.015 119.070 0.135 0.000 2.713 77 H HA -0.167 4.379 4.556 -0.017 0.000 0.311 77 H C -0.253 175.179 175.328 0.173 0.000 1.175 77 H CA 0.416 56.542 56.048 0.130 0.000 1.143 77 H CB -2.123 27.704 29.762 0.108 0.000 1.434 77 H HN 0.417 nan 8.280 nan 0.000 0.418 78 L N 0.876 122.250 121.223 0.251 0.000 2.436 78 L HA 0.160 4.490 4.340 -0.016 0.000 0.265 78 L C 0.972 178.054 176.870 0.353 0.000 1.168 78 L CA 0.081 55.102 54.840 0.302 0.000 0.815 78 L CB 0.572 42.794 42.059 0.273 0.000 1.109 78 L HN 0.059 nan 8.230 nan 0.000 0.462 79 Q N 2.095 122.097 119.800 0.337 0.000 2.322 79 Q HA 0.299 4.629 4.340 -0.016 0.000 0.265 79 Q C -0.736 175.338 176.000 0.123 0.000 0.985 79 Q CA -0.441 55.501 55.803 0.231 0.000 0.849 79 Q CB 2.332 31.149 28.738 0.132 0.000 1.274 79 Q HN 0.501 nan 8.270 nan 0.000 0.449 80 E N 1.168 121.322 120.200 -0.077 0.000 2.373 80 E HA 0.257 4.597 4.350 -0.016 0.000 0.267 80 E C -0.647 175.778 176.600 -0.291 0.000 1.032 80 E CA 0.212 56.250 56.400 -0.604 0.000 0.889 80 E CB 0.958 30.273 29.700 -0.642 0.000 0.984 80 E HN 0.515 nan 8.360 nan 0.000 0.425 81 T N 1.250 115.639 114.554 -0.275 0.000 2.742 81 T HA 0.594 4.934 4.350 -0.016 0.000 0.282 81 T C -1.282 173.330 174.700 -0.146 0.000 1.025 81 T CA -0.203 61.779 62.100 -0.196 0.000 1.020 81 T CB 1.291 70.032 68.868 -0.212 0.000 1.317 81 T HN 0.554 nan 8.240 nan 0.000 0.538 82 S N 0.086 115.605 115.700 -0.300 0.000 2.607 82 S HA 0.869 5.330 4.470 -0.016 0.000 0.273 82 S C -1.822 172.466 174.600 -0.519 0.000 1.148 82 S CA -0.740 57.327 58.200 -0.221 0.000 0.833 82 S CB 1.434 64.571 63.200 -0.105 0.000 1.130 82 S HN 0.546 nan 8.310 nan 0.000 0.470 83 F N 0.239 120.010 119.950 -0.299 0.000 2.631 83 F HA 0.627 5.143 4.527 -0.018 0.000 0.308 83 F C 0.429 176.261 175.800 0.052 0.000 1.097 83 F CA -0.460 57.444 58.000 -0.160 0.000 0.952 83 F CB 2.321 41.197 39.000 -0.207 0.000 1.307 83 F HN 0.873 nan 8.300 nan 0.000 0.450 84 T N -1.880 112.834 114.554 0.266 0.000 2.918 84 T HA 0.310 4.650 4.350 -0.016 0.000 0.283 84 T C 0.965 175.748 174.700 0.138 0.000 1.001 84 T CA -0.760 61.451 62.100 0.185 0.000 1.041 84 T CB 1.748 70.670 68.868 0.090 0.000 1.028 84 T HN 0.716 nan 8.240 nan 0.000 0.511 85 K N 0.171 120.504 120.400 -0.112 0.000 2.074 85 K HA -0.163 4.148 4.320 -0.016 0.000 0.209 85 K C 2.150 178.618 176.600 -0.220 0.000 1.048 85 K CA 1.524 57.467 56.287 -0.573 0.000 0.926 85 K CB -0.015 32.147 32.500 -0.562 0.000 0.713 85 K HN 0.598 nan 8.250 nan 0.000 0.444 86 E N -0.163 119.989 120.200 -0.080 0.000 2.150 86 E HA -0.142 4.198 4.350 -0.016 0.000 0.193 86 E C 1.858 178.483 176.600 0.040 0.000 0.985 86 E CA 1.036 57.422 56.400 -0.024 0.000 0.814 86 E CB -0.109 29.584 29.700 -0.010 0.000 0.752 86 E HN 0.368 nan 8.360 nan 0.000 0.466 87 A N 0.442 123.329 122.820 0.112 0.000 1.898 87 A HA -0.192 4.118 4.320 -0.016 0.000 0.216 87 A C 2.134 179.887 177.584 0.283 0.000 1.181 87 A CA 1.277 53.441 52.037 0.212 0.000 0.620 87 A CB -0.770 18.393 19.000 0.271 0.000 0.819 87 A HN 0.316 nan 8.150 nan 0.000 0.442 88 Y N 0.495 120.857 120.300 0.103 0.000 2.181 88 Y HA -0.175 4.364 4.550 -0.019 0.000 0.288 88 Y C 2.332 178.212 175.900 -0.034 0.000 1.146 88 Y CA 2.190 60.180 58.100 -0.183 0.000 1.164 88 Y CB -0.284 38.048 38.460 -0.212 0.000 0.982 88 Y HN 0.265 nan 8.280 nan 0.000 0.515 89 K N 0.409 120.794 120.400 -0.025 0.000 2.020 89 K HA -0.305 4.005 4.320 -0.016 0.000 0.212 89 K C 2.334 178.858 176.600 -0.126 0.000 1.050 89 K CA 2.215 58.452 56.287 -0.083 0.000 0.929 89 K CB -0.275 32.201 32.500 -0.040 0.000 0.714 89 K HN 0.275 nan 8.250 nan 0.000 0.443 90 K N -0.221 120.149 120.400 -0.049 0.000 2.097 90 K HA -0.224 4.086 4.320 -0.016 0.000 0.206 90 K C 2.213 178.781 176.600 -0.052 0.000 1.049 90 K CA 1.544 57.812 56.287 -0.031 0.000 0.933 90 K CB -0.267 32.249 32.500 0.027 0.000 0.717 90 K HN 0.218 nan 8.250 nan 0.000 0.442 91 Y N 1.904 122.118 120.300 -0.144 0.000 2.133 91 Y HA -0.199 4.338 4.550 -0.021 0.000 0.287 91 Y C 1.730 177.495 175.900 -0.226 0.000 1.134 91 Y CA 1.839 59.852 58.100 -0.144 0.000 1.133 91 Y CB -0.355 38.036 38.460 -0.115 0.000 0.987 91 Y HN 0.098 nan 8.280 nan 0.000 0.502 92 I N 0.305 120.325 120.570 -0.915 0.000 2.493 92 I HA -0.124 4.036 4.170 -0.016 0.000 0.254 92 I C 2.326 178.173 176.117 -0.451 0.000 1.160 92 I CA 1.444 62.239 61.300 -0.841 0.000 1.445 92 I CB -1.134 36.483 38.000 -0.639 0.000 1.086 92 I HN 0.122 nan 8.210 nan 0.000 0.433 93 K N 1.144 121.344 120.400 -0.334 0.000 2.009 93 K HA -0.283 4.027 4.320 -0.016 0.000 0.210 93 K C 1.953 178.439 176.600 -0.189 0.000 1.049 93 K CA 2.274 58.439 56.287 -0.203 0.000 0.929 93 K CB -0.312 32.103 32.500 -0.142 0.000 0.714 93 K HN 0.426 nan 8.250 nan 0.000 0.440 94 D N -0.945 119.337 120.400 -0.198 0.000 2.117 94 D HA -0.208 4.422 4.640 -0.016 0.000 0.197 94 D C 1.893 178.082 176.300 -0.184 0.000 0.987 94 D CA 1.134 55.045 54.000 -0.148 0.000 0.829 94 D CB -0.117 40.627 40.800 -0.093 0.000 0.961 94 D HN 0.306 nan 8.370 nan 0.000 0.460 95 Y N 0.423 120.455 120.300 -0.445 0.000 2.070 95 Y HA -0.227 4.310 4.550 -0.022 0.000 0.280 95 Y C 2.024 177.779 175.900 -0.241 0.000 1.148 95 Y CA 1.676 59.527 58.100 -0.415 0.000 1.125 95 Y CB -0.304 37.696 38.460 -0.766 0.000 0.975 95 Y HN -0.026 nan 8.280 nan 0.000 0.492 96 M N 0.579 120.016 119.600 -0.271 0.000 2.202 96 M HA -0.218 4.252 4.480 -0.016 0.000 0.262 96 M C 1.879 178.157 176.300 -0.036 0.000 1.063 96 M CA 1.625 56.853 55.300 -0.120 0.000 1.097 96 M CB -1.044 31.483 32.600 -0.121 0.000 1.382 96 M HN 0.313 nan 8.290 nan 0.000 0.413 97 K N -0.673 119.656 120.400 -0.118 0.000 2.217 97 K HA -0.003 4.308 4.320 -0.016 0.000 0.202 97 K C 2.186 178.704 176.600 -0.137 0.000 1.051 97 K CA 0.960 57.199 56.287 -0.081 0.000 0.952 97 K CB 0.039 32.492 32.500 -0.077 0.000 0.736 97 K HN 0.200 nan 8.250 nan 0.000 0.453 98 S N 1.117 116.679 115.700 -0.229 0.000 2.371 98 S HA -0.038 4.422 4.470 -0.016 0.000 0.224 98 S C 1.818 176.244 174.600 -0.289 0.000 1.029 98 S CA 0.725 58.787 58.200 -0.231 0.000 0.978 98 S CB -0.023 63.030 63.200 -0.245 0.000 0.833 98 S HN 0.160 nan 8.310 nan 0.000 0.466 99 I N 2.002 122.307 120.570 -0.441 0.000 2.394 99 I HA -0.097 4.063 4.170 -0.016 0.000 0.251 99 I C 2.401 178.238 176.117 -0.466 0.000 1.136 99 I CA 1.196 62.191 61.300 -0.509 0.000 1.425 99 I CB -1.061 36.505 38.000 -0.723 0.000 1.079 99 I HN 0.278 nan 8.210 nan 0.000 0.425 100 K N 1.384 121.607 120.400 -0.295 0.000 2.057 100 K HA -0.162 4.148 4.320 -0.016 0.000 0.207 100 K C 2.089 178.606 176.600 -0.138 0.000 1.049 100 K CA 1.662 57.852 56.287 -0.160 0.000 0.931 100 K CB -0.392 32.126 32.500 0.029 0.000 0.714 100 K HN 0.358 nan 8.250 nan 0.000 0.440 101 G N 1.855 110.579 108.800 -0.126 0.000 2.440 101 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.218 101 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.218 101 G C 1.585 176.424 174.900 -0.101 0.000 1.154 101 G CA 0.531 45.575 45.100 -0.094 0.000 0.767 101 G HN 0.231 nan 8.290 nan 0.000 0.552 102 K N -0.251 120.065 120.400 -0.139 0.000 2.025 102 K HA 0.036 4.347 4.320 -0.016 0.000 0.207 102 K C 2.481 179.010 176.600 -0.118 0.000 1.049 102 K CA 0.513 56.727 56.287 -0.122 0.000 0.933 102 K CB -0.600 31.812 32.500 -0.147 0.000 0.714 102 K HN 0.219 nan 8.250 nan 0.000 0.438 103 L N 1.955 123.077 121.223 -0.168 0.000 2.083 103 L HA -0.149 4.181 4.340 -0.016 0.000 0.209 103 L C 2.115 178.939 176.870 -0.077 0.000 1.083 103 L CA 1.603 56.360 54.840 -0.139 0.000 0.752 103 L CB -0.754 41.186 42.059 -0.199 0.000 0.899 103 L HN 0.239 nan 8.230 nan 0.000 0.433 104 E N -0.376 119.784 120.200 -0.068 0.000 2.058 104 E HA -0.266 4.075 4.350 -0.016 0.000 0.194 104 E C 1.853 178.433 176.600 -0.033 0.000 0.997 104 E CA 1.577 57.954 56.400 -0.039 0.000 0.801 104 E CB -0.094 29.585 29.700 -0.034 0.000 0.746 104 E HN 0.709 nan 8.360 nan 0.000 0.450 105 E N 0.181 120.358 120.200 -0.038 0.000 2.435 105 E HA -0.091 4.249 4.350 -0.016 0.000 0.195 105 E C 1.708 178.292 176.600 -0.027 0.000 1.029 105 E CA 0.507 56.890 56.400 -0.028 0.000 0.865 105 E CB 0.169 29.853 29.700 -0.027 0.000 0.833 105 E HN 0.230 nan 8.360 nan 0.000 0.510 106 Q N 0.011 119.790 119.800 -0.035 0.000 2.511 106 Q HA 0.278 4.608 4.340 -0.016 0.000 0.236 106 Q C 0.490 176.475 176.000 -0.025 0.000 0.893 106 Q CA 0.122 55.907 55.803 -0.029 0.000 0.947 106 Q CB 0.949 29.666 28.738 -0.035 0.000 1.110 106 Q HN -0.025 nan 8.270 nan 0.000 0.591 107 R N 0.875 121.356 120.500 -0.032 0.000 2.684 107 R HA 0.173 4.503 4.340 -0.016 0.000 0.252 107 R C -2.284 174.006 176.300 -0.017 0.000 1.628 107 R CA -1.034 55.054 56.100 -0.020 0.000 1.622 107 R CB 1.186 31.475 30.300 -0.019 0.000 1.418 107 R HN 0.063 nan 8.270 nan 0.000 0.697 108 P HA -0.282 nan 4.420 nan 0.000 0.217 108 P C 0.996 178.301 177.300 0.009 0.000 1.151 108 P CA 1.548 64.645 63.100 -0.004 0.000 0.849 108 P CB 0.331 32.029 31.700 -0.003 0.000 0.787 109 E N 0.426 120.634 120.200 0.013 0.000 2.472 109 E HA -0.185 4.156 4.350 -0.016 0.000 0.200 109 E C 1.859 178.481 176.600 0.036 0.000 1.046 109 E CA 0.878 57.292 56.400 0.023 0.000 0.871 109 E CB -0.596 29.116 29.700 0.020 0.000 0.806 109 E HN 0.146 nan 8.360 nan 0.000 0.533 110 R N 0.664 121.185 120.500 0.036 0.000 2.254 110 R HA 0.135 4.465 4.340 -0.016 0.000 0.195 110 R C 1.996 178.359 176.300 0.105 0.000 0.957 110 R CA 0.522 56.660 56.100 0.063 0.000 1.024 110 R CB -0.473 29.849 30.300 0.036 0.000 0.952 110 R HN 0.035 nan 8.270 nan 0.000 0.484 111 V N 1.179 121.137 119.914 0.073 0.000 2.231 111 V HA -0.333 3.777 4.120 -0.016 0.000 0.248 111 V C 2.342 178.528 176.094 0.153 0.000 1.054 111 V CA 2.390 64.755 62.300 0.110 0.000 1.015 111 V CB -0.537 31.320 31.823 0.056 0.000 0.638 111 V HN 0.388 nan 8.190 nan 0.000 0.444 112 K N 0.406 120.862 120.400 0.094 0.000 2.002 112 K HA -0.144 4.166 4.320 -0.016 0.000 0.209 112 K C 0.040 176.686 176.600 0.078 0.000 1.048 112 K CA 1.866 58.196 56.287 0.072 0.000 0.930 112 K CB -1.186 31.341 32.500 0.045 0.000 0.714 112 K HN 0.452 nan 8.250 nan 0.000 0.438 113 P HA -0.186 nan 4.420 nan 0.000 0.218 113 P C 1.400 178.768 177.300 0.113 0.000 1.149 113 P CA 1.142 64.294 63.100 0.086 0.000 0.817 113 P CB -0.169 31.585 31.700 0.089 0.000 0.785 114 F N 0.878 120.848 119.950 0.033 0.000 2.075 114 F HA -0.156 4.362 4.527 -0.014 0.000 0.297 114 F C 2.243 178.064 175.800 0.036 0.000 1.113 114 F CA 1.690 59.717 58.000 0.044 0.000 1.218 114 F CB -0.868 38.148 39.000 0.027 0.000 0.984 114 F HN -0.304 nan 8.300 nan 0.000 0.472 115 M N 0.113 119.648 119.600 -0.109 0.000 2.159 115 M HA -0.154 4.316 4.480 -0.016 0.000 0.263 115 M C 2.117 178.313 176.300 -0.174 0.000 1.063 115 M CA 1.833 57.002 55.300 -0.218 0.000 1.110 115 M CB -1.803 30.790 32.600 -0.012 0.000 1.374 115 M HN 0.169 nan 8.290 nan 0.000 0.411 116 T N 0.488 114.993 114.554 -0.081 0.000 2.674 116 T HA -0.077 4.263 4.350 -0.016 0.000 0.265 116 T C 1.861 176.520 174.700 -0.067 0.000 1.039 116 T CA 1.747 63.816 62.100 -0.052 0.000 1.150 116 T CB -0.721 68.139 68.868 -0.013 0.000 0.864 116 T HN 0.589 nan 8.240 nan 0.000 0.427 117 G N 0.997 109.754 108.800 -0.073 0.000 2.418 117 G HA2 -0.028 3.923 3.960 -0.016 0.000 0.217 117 G HA3 -0.028 3.923 3.960 -0.016 0.000 0.217 117 G C 1.840 176.695 174.900 -0.076 0.000 1.158 117 G CA 0.925 45.995 45.100 -0.050 0.000 0.771 117 G HN 0.571 nan 8.290 nan 0.000 0.545 118 A N 1.360 124.040 122.820 -0.233 0.000 1.883 118 A HA 0.185 4.495 4.320 -0.016 0.000 0.217 118 A C 2.854 180.380 177.584 -0.097 0.000 1.186 118 A CA 2.450 54.346 52.037 -0.234 0.000 0.624 118 A CB -0.951 17.675 19.000 -0.623 0.000 0.822 118 A HN 0.845 nan 8.150 nan 0.000 0.444 119 A N -0.408 122.344 122.820 -0.113 0.000 1.892 119 A HA -0.255 4.056 4.320 -0.016 0.000 0.218 119 A C 2.085 179.670 177.584 0.002 0.000 1.188 119 A CA 2.056 54.062 52.037 -0.052 0.000 0.631 119 A CB -0.641 18.328 19.000 -0.052 0.000 0.822 119 A HN 0.703 nan 8.150 nan 0.000 0.447 120 E N -1.058 119.146 120.200 0.006 0.000 2.047 120 E HA -0.284 4.056 4.350 -0.016 0.000 0.191 120 E C 2.225 178.876 176.600 0.086 0.000 0.987 120 E CA 1.459 57.881 56.400 0.037 0.000 0.799 120 E CB -0.162 29.549 29.700 0.019 0.000 0.752 120 E HN 0.604 nan 8.360 nan 0.000 0.449 121 Q N 0.551 120.409 119.800 0.098 0.000 2.096 121 Q HA -0.161 4.169 4.340 -0.016 0.000 0.204 121 Q C 2.033 178.169 176.000 0.226 0.000 0.982 121 Q CA 1.561 57.467 55.803 0.173 0.000 0.850 121 Q CB -0.210 28.644 28.738 0.194 0.000 0.901 121 Q HN 0.354 nan 8.270 nan 0.000 0.422 122 I N 0.719 121.397 120.570 0.180 0.000 2.208 122 I HA -0.298 3.863 4.170 -0.016 0.000 0.245 122 I C 1.943 178.166 176.117 0.177 0.000 1.097 122 I CA 1.676 63.088 61.300 0.188 0.000 1.363 122 I CB -1.015 37.040 38.000 0.093 0.000 1.051 122 I HN 0.330 nan 8.210 nan 0.000 0.413 123 K N -0.506 119.976 120.400 0.137 0.000 2.057 123 K HA -0.249 4.061 4.320 -0.016 0.000 0.207 123 K C 2.190 178.886 176.600 0.160 0.000 1.049 123 K CA 1.616 57.976 56.287 0.121 0.000 0.931 123 K CB -0.434 32.122 32.500 0.093 0.000 0.714 123 K HN 0.335 nan 8.250 nan 0.000 0.440 124 H N 1.280 120.413 119.070 0.104 0.000 2.326 124 H HA -0.049 4.498 4.556 -0.016 0.000 0.301 124 H C 1.853 177.292 175.328 0.186 0.000 1.081 124 H CA 1.472 57.589 56.048 0.114 0.000 1.334 124 H CB -0.017 29.799 29.762 0.089 0.000 1.385 124 H HN -0.006 nan 8.280 nan 0.000 0.504 125 I N 0.522 121.155 120.570 0.105 0.000 2.163 125 I HA -0.270 3.890 4.170 -0.016 0.000 0.243 125 I C 2.532 178.810 176.117 0.268 0.000 1.085 125 I CA 1.209 62.615 61.300 0.175 0.000 1.347 125 I CB -1.176 36.967 38.000 0.238 0.000 1.044 125 I HN 0.359 nan 8.210 nan 0.000 0.408 126 L N 0.547 121.912 121.223 0.236 0.000 2.046 126 L HA -0.180 4.151 4.340 -0.016 0.000 0.208 126 L C 2.747 179.695 176.870 0.131 0.000 1.077 126 L CA 1.353 56.309 54.840 0.192 0.000 0.747 126 L CB -0.698 41.420 42.059 0.097 0.000 0.896 126 L HN 0.198 nan 8.230 nan 0.000 0.432 127 A N -0.209 122.652 122.820 0.068 0.000 2.015 127 A HA -0.208 4.102 4.320 -0.016 0.000 0.219 127 A C 1.869 179.449 177.584 -0.007 0.000 1.163 127 A CA 1.984 54.039 52.037 0.030 0.000 0.646 127 A CB -0.483 18.538 19.000 0.034 0.000 0.806 127 A HN 0.468 nan 8.150 nan 0.000 0.448 128 N N -1.778 116.882 118.700 -0.067 0.000 2.234 128 N HA 0.135 4.866 4.740 -0.016 0.000 0.227 128 N C 0.670 176.071 175.510 -0.181 0.000 1.151 128 N CA -0.412 52.523 53.050 -0.191 0.000 0.865 128 N CB -0.471 37.769 38.487 -0.412 0.000 1.066 128 N HN 0.224 nan 8.380 nan 0.000 0.515 129 F N 1.671 121.580 119.950 -0.069 0.000 2.063 129 F HA -0.284 4.247 4.527 0.008 0.000 0.297 129 F C 1.811 177.613 175.800 0.004 0.000 1.099 129 F CA 1.652 59.687 58.000 0.059 0.000 1.220 129 F CB 0.160 39.207 39.000 0.079 0.000 0.972 129 F HN 0.030 nan 8.300 nan 0.000 0.487 130 K N 0.204 120.631 120.400 0.044 0.000 2.515 130 K HA -0.079 4.231 4.320 -0.016 0.000 0.196 130 K C 1.305 177.792 176.600 -0.188 0.000 1.038 130 K CA 0.665 56.926 56.287 -0.044 0.000 0.967 130 K CB -0.800 31.719 32.500 0.032 0.000 0.780 130 K HN 0.412 nan 8.250 nan 0.000 0.483 131 N N 0.073 118.548 118.700 -0.374 0.000 2.398 131 N HA -0.026 4.704 4.740 -0.016 0.000 0.188 131 N C -0.312 174.900 175.510 -0.496 0.000 1.122 131 N CA 0.278 53.067 53.050 -0.434 0.000 0.866 131 N CB 0.273 38.439 38.487 -0.534 0.000 0.970 131 N HN 0.125 nan 8.380 nan 0.000 0.462 132 Y N 0.911 120.980 120.300 -0.386 0.000 2.419 132 Y HA 0.407 4.945 4.550 -0.020 0.000 0.328 132 Y C 0.613 176.087 175.900 -0.709 0.000 1.162 132 Y CA -0.690 57.045 58.100 -0.607 0.000 1.174 132 Y CB 1.048 38.922 38.460 -0.976 0.000 1.228 132 Y HN -0.236 nan 8.280 nan 0.000 0.473 133 Q N 1.170 120.718 119.800 -0.419 0.000 2.348 133 Q HA 0.564 4.894 4.340 -0.016 0.000 0.271 133 Q C -1.762 173.875 176.000 -0.605 0.000 1.067 133 Q CA -0.865 54.733 55.803 -0.341 0.000 0.839 133 Q CB 2.020 30.779 28.738 0.035 0.000 1.354 133 Q HN 0.528 nan 8.270 nan 0.000 0.447 134 F N 1.239 121.049 119.950 -0.233 0.000 2.495 134 F HA 0.555 5.074 4.527 -0.013 0.000 0.327 134 F C -0.644 174.908 175.800 -0.414 0.000 1.103 134 F CA -0.572 57.326 58.000 -0.171 0.000 0.949 134 F CB 0.991 39.993 39.000 0.003 0.000 1.142 134 F HN 0.351 nan 8.300 nan 0.000 0.457 135 F N 3.535 123.548 119.950 0.104 0.000 2.556 135 F HA 0.690 5.208 4.527 -0.016 0.000 0.314 135 F C -0.389 175.471 175.800 0.099 0.000 1.106 135 F CA -1.103 56.941 58.000 0.075 0.000 0.911 135 F CB 1.902 40.906 39.000 0.007 0.000 1.190 135 F HN 0.231 nan 8.300 nan 0.000 0.448 136 I N -0.305 120.424 120.570 0.266 0.000 3.108 136 I HA 0.925 5.085 4.170 -0.016 0.000 0.312 136 I C 0.283 176.543 176.117 0.240 0.000 1.095 136 I CA -1.338 60.093 61.300 0.218 0.000 1.000 136 I CB 0.571 38.651 38.000 0.133 0.000 1.229 136 I HN 0.578 nan 8.210 nan 0.000 0.454 137 G N 0.429 109.362 108.800 0.220 0.000 2.614 137 G HA2 0.139 4.089 3.960 -0.016 0.000 0.239 137 G HA3 0.139 4.089 3.960 -0.016 0.000 0.239 137 G C 0.477 175.490 174.900 0.189 0.000 1.240 137 G CA 0.240 45.470 45.100 0.218 0.000 0.842 137 G HN 1.012 nan 8.290 nan 0.000 0.584 138 E N 0.377 120.696 120.200 0.199 0.000 2.147 138 E HA -0.220 4.120 4.350 -0.016 0.000 0.199 138 E C 1.696 178.366 176.600 0.118 0.000 1.005 138 E CA 1.586 58.088 56.400 0.171 0.000 0.810 138 E CB -0.006 29.799 29.700 0.176 0.000 0.736 138 E HN 0.527 nan 8.360 nan 0.000 0.460 139 N N -0.037 118.730 118.700 0.111 0.000 2.467 139 N HA -0.025 4.705 4.740 -0.016 0.000 0.184 139 N C 0.127 175.683 175.510 0.076 0.000 1.106 139 N CA 0.881 53.982 53.050 0.086 0.000 0.892 139 N CB 0.111 38.651 38.487 0.088 0.000 0.969 139 N HN 0.278 nan 8.380 nan 0.000 0.454 140 M N 0.209 119.861 119.600 0.087 0.000 2.393 140 M HA -0.212 4.258 4.480 -0.016 0.000 0.201 140 M C -0.191 176.145 176.300 0.061 0.000 0.403 140 M CA 0.173 55.513 55.300 0.067 0.000 0.471 140 M CB -1.902 30.722 32.600 0.040 0.000 1.669 140 M HN 0.064 nan 8.290 nan 0.000 0.864 141 N N 2.950 121.698 118.700 0.081 0.000 2.438 141 N HA 0.101 4.831 4.740 -0.016 0.000 0.267 141 N C -1.033 174.534 175.510 0.096 0.000 1.222 141 N CA -1.217 51.883 53.050 0.083 0.000 0.930 141 N CB 0.884 39.425 38.487 0.090 0.000 1.083 141 N HN 0.208 nan 8.380 nan 0.000 0.476 142 P HA -0.093 nan 4.420 nan 0.000 0.221 142 P C -0.056 177.367 177.300 0.205 0.000 1.145 142 P CA 1.032 64.193 63.100 0.101 0.000 0.795 142 P CB 0.465 32.209 31.700 0.072 0.000 0.775 143 D N -0.337 120.182 120.400 0.198 0.000 2.349 143 D HA 0.087 4.717 4.640 -0.016 0.000 0.215 143 D C 1.479 177.980 176.300 0.336 0.000 1.016 143 D CA 0.319 54.473 54.000 0.257 0.000 0.870 143 D CB -0.284 40.608 40.800 0.153 0.000 0.917 143 D HN 0.145 nan 8.370 nan 0.000 0.524 144 G N 0.414 109.376 108.800 0.270 0.000 2.651 144 G HA2 0.235 4.185 3.960 -0.016 0.000 0.260 144 G HA3 0.235 4.185 3.960 -0.016 0.000 0.260 144 G C 0.145 175.211 174.900 0.277 0.000 1.216 144 G CA -0.566 44.696 45.100 0.269 0.000 0.913 144 G HN 0.074 nan 8.290 nan 0.000 0.535 145 M N -0.058 119.674 119.600 0.220 0.000 2.243 145 M HA 0.379 4.849 4.480 -0.016 0.000 0.341 145 M C -0.917 175.440 176.300 0.095 0.000 1.130 145 M CA -0.137 55.152 55.300 -0.017 0.000 1.162 145 M CB 0.925 33.666 32.600 0.236 0.000 1.497 145 M HN 0.118 nan 8.290 nan 0.000 0.456 146 V N 4.669 124.630 119.914 0.078 0.000 2.350 146 V HA 0.520 4.630 4.120 -0.016 0.000 0.285 146 V C 0.092 176.276 176.094 0.151 0.000 1.014 146 V CA -0.863 61.537 62.300 0.167 0.000 0.831 146 V CB 0.884 32.817 31.823 0.184 0.000 1.000 146 V HN 0.987 nan 8.190 nan 0.000 0.433 147 A N 6.429 129.267 122.820 0.029 0.000 2.340 147 A HA 0.749 5.059 4.320 -0.016 0.000 0.268 147 A C -0.565 176.858 177.584 -0.269 0.000 1.100 147 A CA -0.335 51.500 52.037 -0.336 0.000 0.803 147 A CB 0.359 18.879 19.000 -0.801 0.000 1.043 147 A HN 0.625 nan 8.150 nan 0.000 0.488 148 L N 2.345 123.292 121.223 -0.461 0.000 2.296 148 L HA 0.485 4.815 4.340 -0.016 0.000 0.286 148 L C -0.234 176.393 176.870 -0.405 0.000 1.023 148 L CA -0.062 54.451 54.840 -0.546 0.000 0.812 148 L CB 0.722 42.229 42.059 -0.920 0.000 1.223 148 L HN 0.748 nan 8.230 nan 0.000 0.421 149 L N 4.823 125.902 121.223 -0.240 0.000 2.322 149 L HA 0.587 4.917 4.340 -0.016 0.000 0.281 149 L C -0.946 175.888 176.870 -0.060 0.000 1.014 149 L CA -0.282 54.457 54.840 -0.169 0.000 0.815 149 L CB 1.561 43.552 42.059 -0.113 0.000 1.247 149 L HN 0.702 nan 8.230 nan 0.000 0.421 150 D N 2.501 122.849 120.400 -0.088 0.000 2.732 150 D HA 0.218 4.848 4.640 -0.016 0.000 0.229 150 D C -1.461 174.763 176.300 -0.127 0.000 1.152 150 D CA -0.396 53.576 54.000 -0.047 0.000 0.854 150 D CB 1.235 42.028 40.800 -0.012 0.000 1.590 150 D HN 0.298 nan 8.370 nan 0.000 0.468 151 Y N 0.636 120.928 120.300 -0.014 0.000 2.327 151 Y HA 0.432 4.972 4.550 -0.017 0.000 0.336 151 Y C 1.085 176.999 175.900 0.023 0.000 1.035 151 Y CA -0.166 57.944 58.100 0.016 0.000 1.165 151 Y CB 1.319 39.772 38.460 -0.011 0.000 1.181 151 Y HN 0.081 nan 8.280 nan 0.000 0.494 152 R N 0.526 121.148 120.500 0.203 0.000 3.029 152 R HA 0.426 4.756 4.340 -0.016 0.000 0.239 152 R C -0.733 175.657 176.300 0.150 0.000 1.351 152 R CA -1.225 54.953 56.100 0.129 0.000 1.052 152 R CB 0.977 31.301 30.300 0.041 0.000 1.354 152 R HN 0.670 nan 8.270 nan 0.000 0.499 153 E N 1.661 121.918 120.200 0.095 0.000 2.252 153 E HA -0.240 4.101 4.350 -0.016 0.000 0.199 153 E C -1.022 175.617 176.600 0.065 0.000 1.352 153 E CA 0.814 57.264 56.400 0.082 0.000 0.682 153 E CB -1.150 28.622 29.700 0.119 0.000 1.142 153 E HN 0.802 nan 8.360 nan 0.000 0.367 154 D N -0.595 119.830 120.400 0.042 0.000 2.772 154 D HA -0.228 4.402 4.640 -0.016 0.000 0.233 154 D C 0.894 177.213 176.300 0.033 0.000 1.143 154 D CA 2.770 56.786 54.000 0.027 0.000 0.700 154 D CB -1.255 39.556 40.800 0.018 0.000 1.076 154 D HN 1.032 nan 8.370 nan 0.000 0.430 155 G N -2.157 106.681 108.800 0.062 0.000 2.168 155 G HA2 -0.372 3.578 3.960 -0.016 0.000 0.263 155 G HA3 -0.372 3.578 3.960 -0.016 0.000 0.263 155 G C 1.207 176.173 174.900 0.109 0.000 0.977 155 G CA 0.676 45.819 45.100 0.072 0.000 0.659 155 G HN 0.812 nan 8.290 nan 0.000 0.533 156 V N 0.060 120.046 119.914 0.121 0.000 2.535 156 V HA 0.123 4.233 4.120 -0.016 0.000 0.246 156 V C 1.586 177.777 176.094 0.163 0.000 1.045 156 V CA 2.179 64.547 62.300 0.113 0.000 1.058 156 V CB 0.151 32.013 31.823 0.065 0.000 0.689 156 V HN 0.446 nan 8.190 nan 0.000 0.461 157 T N 3.331 117.982 114.554 0.161 0.000 2.770 157 T HA 0.371 4.711 4.350 -0.016 0.000 0.283 157 T C -2.688 171.970 174.700 -0.070 0.000 0.988 157 T CA -1.140 60.981 62.100 0.035 0.000 0.957 157 T CB 1.873 70.746 68.868 0.007 0.000 0.930 157 T HN 0.167 nan 8.240 nan 0.000 0.443 158 P HA 0.333 nan 4.420 nan 0.000 0.287 158 P C -1.437 175.563 177.300 -0.499 0.000 1.281 158 P CA -0.502 62.212 63.100 -0.644 0.000 0.781 158 P CB 0.551 31.818 31.700 -0.721 0.000 0.903 159 Y N 2.198 122.280 120.300 -0.364 0.000 2.393 159 Y HA 0.506 5.046 4.550 -0.017 0.000 0.341 159 Y C 0.777 176.486 175.900 -0.319 0.000 0.988 159 Y CA -0.654 57.279 58.100 -0.278 0.000 1.078 159 Y CB 2.249 40.596 38.460 -0.190 0.000 1.203 159 Y HN 0.178 nan 8.280 nan 0.000 0.453 160 M N 5.553 125.031 119.600 -0.203 0.000 2.321 160 M HA 0.548 5.018 4.480 -0.016 0.000 0.315 160 M C -1.069 175.002 176.300 -0.381 0.000 1.052 160 M CA -0.753 54.326 55.300 -0.367 0.000 0.936 160 M CB 2.026 34.354 32.600 -0.455 0.000 1.639 160 M HN 0.562 nan 8.290 nan 0.000 0.433 161 I N -0.606 119.649 120.570 -0.526 0.000 2.441 161 I HA 0.757 4.917 4.170 -0.016 0.000 0.295 161 I C -1.569 174.164 176.117 -0.640 0.000 0.994 161 I CA -0.560 60.487 61.300 -0.421 0.000 1.144 161 I CB 1.339 39.131 38.000 -0.347 0.000 1.314 161 I HN 0.438 nan 8.210 nan 0.000 0.445 162 F N 3.858 123.640 119.950 -0.281 0.000 2.577 162 F HA 0.564 5.083 4.527 -0.015 0.000 0.318 162 F C -0.574 175.137 175.800 -0.148 0.000 1.065 162 F CA -0.770 57.161 58.000 -0.115 0.000 0.929 162 F CB 1.598 40.636 39.000 0.063 0.000 1.237 162 F HN 0.267 nan 8.300 nan 0.000 0.468 163 F N 1.900 122.056 119.950 0.344 0.000 2.444 163 F HA 0.271 4.789 4.527 -0.015 0.000 0.360 163 F C 1.552 177.546 175.800 0.325 0.000 1.106 163 F CA -0.363 57.834 58.000 0.328 0.000 1.170 163 F CB 1.078 40.329 39.000 0.418 0.000 1.113 163 F HN 0.556 nan 8.300 nan 0.000 0.521 164 K N 2.036 122.656 120.400 0.367 0.000 2.074 164 K HA -0.206 4.104 4.320 -0.016 0.000 0.209 164 K C 1.133 177.895 176.600 0.271 0.000 1.048 164 K CA 1.922 58.383 56.287 0.291 0.000 0.926 164 K CB 0.011 32.642 32.500 0.218 0.000 0.713 164 K HN 0.631 nan 8.250 nan 0.000 0.444 165 D N -0.743 119.826 120.400 0.282 0.000 2.350 165 D HA -0.082 4.548 4.640 -0.016 0.000 0.216 165 D C 1.260 177.602 176.300 0.070 0.000 0.968 165 D CA 0.993 55.063 54.000 0.117 0.000 0.894 165 D CB 0.177 40.971 40.800 -0.010 0.000 0.909 165 D HN 0.446 nan 8.370 nan 0.000 0.520 166 G N 0.089 109.033 108.800 0.240 0.000 3.434 166 G HA2 0.268 4.218 3.960 -0.016 0.000 0.258 166 G HA3 0.268 4.218 3.960 -0.016 0.000 0.258 166 G C 0.207 175.258 174.900 0.251 0.000 1.128 166 G CA -0.154 45.090 45.100 0.240 0.000 0.792 166 G HN -0.029 nan 8.290 nan 0.000 0.539 167 L N 0.214 121.567 121.223 0.215 0.000 2.333 167 L HA 0.600 4.931 4.340 -0.016 0.000 0.269 167 L C -0.477 176.460 176.870 0.112 0.000 1.010 167 L CA -1.290 53.664 54.840 0.190 0.000 0.818 167 L CB 2.087 44.300 42.059 0.256 0.000 1.306 167 L HN 0.105 nan 8.230 nan 0.000 0.430 168 E N 2.199 122.437 120.200 0.063 0.000 2.266 168 E HA 0.562 4.902 4.350 -0.016 0.000 0.268 168 E C -1.146 175.395 176.600 -0.098 0.000 0.879 168 E CA -0.607 55.797 56.400 0.006 0.000 0.762 168 E CB 2.532 32.251 29.700 0.032 0.000 1.199 168 E HN 0.431 nan 8.360 nan 0.000 0.422 169 M N 1.830 121.330 119.600 -0.165 0.000 2.363 169 M HA 0.290 4.760 4.480 -0.016 0.000 0.343 169 M C -0.373 175.785 176.300 -0.236 0.000 1.165 169 M CA -0.345 54.748 55.300 -0.346 0.000 1.046 169 M CB 1.651 34.020 32.600 -0.385 0.000 1.648 169 M HN 0.438 nan 8.290 nan 0.000 0.452 170 E N 3.325 123.365 120.200 -0.266 0.000 2.185 170 E HA 0.297 4.638 4.350 -0.016 0.000 0.261 170 E C -1.242 175.266 176.600 -0.153 0.000 0.879 170 E CA -0.566 55.739 56.400 -0.158 0.000 0.756 170 E CB 1.394 31.028 29.700 -0.110 0.000 1.152 170 E HN 0.541 nan 8.360 nan 0.000 0.416 171 K N 2.474 122.811 120.400 -0.106 0.000 2.295 171 K HA 0.226 4.536 4.320 -0.016 0.000 0.270 171 K C -0.068 176.513 176.600 -0.030 0.000 1.011 171 K CA -0.150 56.093 56.287 -0.072 0.000 0.953 171 K CB 0.975 33.446 32.500 -0.047 0.000 0.956 171 K HN 0.785 nan 8.250 nan 0.000 0.477 172 C N 0.000 119.305 119.300 0.008 0.000 2.653 172 C HA 0.000 4.450 4.460 -0.016 0.000 0.325 172 C CA 0.000 59.054 59.018 0.060 0.000 1.963 172 C CB 0.000 27.762 27.740 0.037 0.000 2.134 172 C HN 0.000 nan 8.230 nan 0.000 0.568