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 1dyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA INLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.854 176.300 -0.743 0.000 1.140 1 M CA 0.000 54.825 55.300 -0.791 0.000 0.988 1 M CB 0.000 31.702 32.600 -1.497 0.000 1.302 2 N N 1.805 120.161 118.700 -0.574 0.000 2.902 2 N HA 0.464 5.203 4.740 -0.001 0.000 0.268 2 N C -0.066 175.327 175.510 -0.195 0.000 1.450 2 N CA -0.685 52.220 53.050 -0.241 0.000 0.819 2 N CB 0.311 38.772 38.487 -0.043 0.000 1.540 2 N HN 0.691 nan 8.380 nan 0.000 0.545 3 I N -0.417 120.123 120.570 -0.050 0.000 2.194 3 I HA -0.085 4.084 4.170 -0.001 0.000 0.246 3 I C 1.172 177.115 176.117 -0.290 0.000 1.093 3 I CA 1.547 62.742 61.300 -0.175 0.000 1.355 3 I CB -0.402 37.446 38.000 -0.253 0.000 1.046 3 I HN 0.566 nan 8.210 nan 0.000 0.413 4 F N 0.744 120.610 119.950 -0.140 0.000 2.146 4 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 4 F C 2.479 178.300 175.800 0.036 0.000 1.096 4 F CA 1.595 59.541 58.000 -0.089 0.000 1.275 4 F CB -0.829 38.083 39.000 -0.148 0.000 1.008 4 F HN 0.084 nan 8.300 nan 0.000 0.480 5 E N -0.227 120.031 120.200 0.096 0.000 2.204 5 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 5 E C 2.181 178.726 176.600 -0.093 0.000 0.989 5 E CA 0.945 57.339 56.400 -0.009 0.000 0.824 5 E CB -0.220 29.403 29.700 -0.128 0.000 0.756 5 E HN 0.420 nan 8.360 nan 0.000 0.477 6 M N 0.443 119.918 119.600 -0.209 0.000 2.077 6 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 6 M C 2.066 178.298 176.300 -0.113 0.000 1.070 6 M CA 1.413 56.522 55.300 -0.318 0.000 1.125 6 M CB 0.062 32.448 32.600 -0.356 0.000 1.339 6 M HN 0.138 nan 8.290 nan 0.000 0.409 7 L N -0.374 120.806 121.223 -0.072 0.000 2.141 7 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 7 L C 2.553 179.389 176.870 -0.057 0.000 1.094 7 L CA 1.029 55.824 54.840 -0.075 0.000 0.763 7 L CB -0.550 41.407 42.059 -0.171 0.000 0.908 7 L HN 0.304 nan 8.230 nan 0.000 0.437 8 R N 0.718 121.224 120.500 0.011 0.000 2.115 8 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 8 R C 1.998 178.284 176.300 -0.023 0.000 1.111 8 R CA 1.535 57.597 56.100 -0.065 0.000 0.976 8 R CB -0.427 29.887 30.300 0.023 0.000 0.870 8 R HN 0.288 nan 8.270 nan 0.000 0.445 9 I N 0.257 120.846 120.570 0.032 0.000 2.353 9 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 9 I C 1.274 177.444 176.117 0.089 0.000 1.119 9 I CA 1.290 62.636 61.300 0.077 0.000 1.417 9 I CB -0.194 37.909 38.000 0.172 0.000 1.078 9 I HN 0.182 nan 8.210 nan 0.000 0.421 10 D N 0.328 120.799 120.400 0.119 0.000 2.194 10 D HA -0.102 4.538 4.640 -0.001 0.000 0.204 10 D C 1.993 178.341 176.300 0.081 0.000 0.964 10 D CA 0.989 55.063 54.000 0.123 0.000 0.846 10 D CB 0.086 40.995 40.800 0.181 0.000 0.962 10 D HN 0.334 nan 8.370 nan 0.000 0.490 11 E N -0.000 120.227 120.200 0.045 0.000 2.340 11 E HA 0.224 4.574 4.350 -0.001 0.000 0.198 11 E C 1.319 177.922 176.600 0.005 0.000 0.961 11 E CA 0.386 56.822 56.400 0.059 0.000 0.905 11 E CB 0.912 30.652 29.700 0.066 0.000 0.884 11 E HN 0.160 nan 8.360 nan 0.000 0.491 12 G N 1.789 110.564 108.800 -0.041 0.000 2.796 12 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.226 12 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.226 12 G C -0.863 173.984 174.900 -0.090 0.000 1.381 12 G CA -0.087 44.972 45.100 -0.068 0.000 0.867 12 G HN 0.182 nan 8.290 nan 0.000 0.552 13 L N -0.050 121.121 121.223 -0.087 0.000 2.385 13 L HA 0.933 5.273 4.340 -0.001 0.000 0.273 13 L C 0.033 176.868 176.870 -0.059 0.000 0.990 13 L CA -0.766 54.036 54.840 -0.063 0.000 0.821 13 L CB 1.703 43.731 42.059 -0.051 0.000 1.279 13 L HN 0.816 nan 8.230 nan 0.000 0.412 14 R N 5.522 126.020 120.500 -0.003 0.000 2.564 14 R HA 0.442 4.782 4.340 -0.001 0.000 0.284 14 R C -0.325 176.034 176.300 0.099 0.000 1.031 14 R CA -0.681 55.419 56.100 -0.001 0.000 0.904 14 R CB 1.791 31.992 30.300 -0.165 0.000 1.199 14 R HN 0.725 nan 8.270 nan 0.000 0.443 15 L N 1.344 122.610 121.223 0.072 0.000 2.628 15 L HA 0.233 4.572 4.340 -0.001 0.000 0.229 15 L C 0.292 177.218 176.870 0.094 0.000 1.137 15 L CA 0.292 55.178 54.840 0.077 0.000 0.909 15 L CB -0.132 41.955 42.059 0.045 0.000 1.137 15 L HN 0.351 nan 8.230 nan 0.000 0.470 16 K N 0.752 121.232 120.400 0.133 0.000 2.422 16 K HA 0.439 4.758 4.320 -0.001 0.000 0.251 16 K C -0.250 176.479 176.600 0.214 0.000 0.933 16 K CA -0.594 55.773 56.287 0.133 0.000 0.798 16 K CB 1.692 34.250 32.500 0.096 0.000 1.238 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 4.971 125.633 120.570 0.153 0.000 2.948 17 I HA -0.065 4.104 4.170 -0.001 0.000 0.303 17 I C -0.022 176.252 176.117 0.260 0.000 1.224 17 I CA 0.773 62.163 61.300 0.150 0.000 1.442 17 I CB -0.291 37.748 38.000 0.065 0.000 1.328 17 I HN 0.727 nan 8.210 nan 0.000 0.578 18 Y N 3.699 124.104 120.300 0.175 0.000 2.705 18 Y HA 0.630 5.179 4.550 -0.001 0.000 0.332 18 Y C -1.563 174.415 175.900 0.131 0.000 1.221 18 Y CA -1.625 56.557 58.100 0.138 0.000 1.059 18 Y CB 1.006 39.513 38.460 0.078 0.000 1.298 18 Y HN 0.330 nan 8.280 nan 0.000 0.459 19 K N 1.872 122.346 120.400 0.124 0.000 2.221 19 K HA 0.303 4.622 4.320 -0.001 0.000 0.258 19 K C -1.025 175.627 176.600 0.086 0.000 0.944 19 K CA -0.909 55.329 56.287 -0.082 0.000 0.823 19 K CB 1.629 34.015 32.500 -0.191 0.000 1.113 19 K HN 0.778 nan 8.250 nan 0.000 0.431 20 D N 0.720 121.101 120.400 -0.031 0.000 2.356 20 D HA -0.101 4.538 4.640 -0.001 0.000 0.258 20 D C 1.090 177.408 176.300 0.030 0.000 1.279 20 D CA -0.028 54.027 54.000 0.092 0.000 1.016 20 D CB 0.139 40.981 40.800 0.070 0.000 1.107 20 D HN 0.584 nan 8.370 nan 0.000 0.544 21 T N -3.161 111.416 114.554 0.038 0.000 3.035 21 T HA -0.065 4.284 4.350 -0.001 0.000 0.268 21 T C 1.004 175.647 174.700 -0.095 0.000 1.109 21 T CA 0.689 62.782 62.100 -0.011 0.000 1.119 21 T CB -0.205 68.670 68.868 0.012 0.000 0.900 21 T HN 0.410 nan 8.240 nan 0.000 0.503 22 E N 0.703 120.792 120.200 -0.186 0.000 2.479 22 E HA 0.259 4.609 4.350 -0.001 0.000 0.193 22 E C 1.613 177.851 176.600 -0.603 0.000 1.049 22 E CA 0.557 56.733 56.400 -0.374 0.000 0.870 22 E CB 0.345 29.767 29.700 -0.464 0.000 0.944 22 E HN 0.725 nan 8.360 nan 0.000 0.492 23 G N 1.016 109.539 108.800 -0.462 0.000 2.179 23 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 23 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 23 G C -0.114 174.518 174.900 -0.447 0.000 0.990 23 G CA -0.152 44.694 45.100 -0.423 0.000 0.646 23 G HN 0.156 nan 8.290 nan 0.000 0.517 24 Y N -0.181 120.007 120.300 -0.187 0.000 2.316 24 Y HA 0.639 5.188 4.550 -0.001 0.000 0.324 24 Y C 0.707 176.428 175.900 -0.298 0.000 1.267 24 Y CA -1.655 56.304 58.100 -0.235 0.000 1.311 24 Y CB 0.306 38.693 38.460 -0.122 0.000 1.267 24 Y HN 0.107 nan 8.280 nan 0.000 0.516 25 Y N 1.194 121.535 120.300 0.069 0.000 2.537 25 Y HA 0.252 4.802 4.550 -0.001 0.000 0.339 25 Y C 0.461 176.263 175.900 -0.163 0.000 1.066 25 Y CA -0.090 57.969 58.100 -0.069 0.000 1.357 25 Y CB -0.021 38.420 38.460 -0.031 0.000 1.175 25 Y HN 0.555 nan 8.280 nan 0.000 0.525 26 T N 4.663 119.093 114.554 -0.207 0.000 2.887 26 T HA 0.745 5.094 4.350 -0.001 0.000 0.292 26 T C -1.196 173.287 174.700 -0.363 0.000 1.087 26 T CA -0.749 61.127 62.100 -0.373 0.000 1.009 26 T CB 2.131 70.615 68.868 -0.640 0.000 1.203 26 T HN 0.484 nan 8.240 nan 0.000 0.518 27 I N -0.470 120.056 120.570 -0.073 0.000 2.984 27 I HA 0.533 4.702 4.170 -0.001 0.000 0.303 27 I C 0.507 176.789 176.117 0.274 0.000 1.381 27 I CA 0.255 61.651 61.300 0.159 0.000 0.988 27 I CB 1.533 39.618 38.000 0.141 0.000 1.307 27 I HN 0.911 nan 8.210 nan 0.000 0.460 28 G N 5.166 114.126 108.800 0.266 0.000 2.583 28 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.292 28 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.292 28 G C -0.052 174.940 174.900 0.154 0.000 1.203 28 G CA 0.386 45.591 45.100 0.175 0.000 0.987 28 G HN 0.747 nan 8.290 nan 0.000 0.554 29 I N 2.807 123.416 120.570 0.064 0.000 2.234 29 I HA 0.454 4.623 4.170 -0.001 0.000 0.287 29 I C 1.482 177.704 176.117 0.175 0.000 1.131 29 I CA 0.935 62.186 61.300 -0.082 0.000 1.335 29 I CB 0.078 37.678 38.000 -0.668 0.000 1.511 29 I HN 1.703 nan 8.210 nan 0.000 0.588 30 G N 2.893 111.861 108.800 0.279 0.000 2.249 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.273 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.273 30 G C 0.205 175.242 174.900 0.228 0.000 1.036 30 G CA 0.067 45.367 45.100 0.333 0.000 0.824 30 G HN 0.757 nan 8.290 nan 0.000 0.504 31 H N -0.331 118.815 119.070 0.127 0.000 2.934 31 H HA 0.499 5.054 4.556 -0.001 0.000 0.273 31 H C 0.707 176.028 175.328 -0.012 0.000 1.121 31 H CA -0.792 55.282 56.048 0.043 0.000 1.451 31 H CB 0.355 30.165 29.762 0.079 0.000 1.469 31 H HN 0.365 nan 8.280 nan 0.000 0.476 32 L N 5.453 126.408 121.223 -0.447 0.000 2.453 32 L HA 0.072 4.412 4.340 -0.001 0.000 0.272 32 L C -0.184 176.441 176.870 -0.409 0.000 1.182 32 L CA 0.494 55.141 54.840 -0.322 0.000 0.858 32 L CB 0.305 42.218 42.059 -0.243 0.000 1.120 32 L HN 0.871 nan 8.230 nan 0.000 0.474 33 L N 2.746 123.860 121.223 -0.182 0.000 2.349 33 L HA 0.292 4.631 4.340 -0.001 0.000 0.200 33 L C 0.703 177.528 176.870 -0.075 0.000 1.064 33 L CA 0.561 55.341 54.840 -0.100 0.000 0.821 33 L CB 0.019 42.083 42.059 0.008 0.000 1.027 33 L HN 0.762 nan 8.230 nan 0.000 0.476 34 T N -1.360 113.171 114.554 -0.039 0.000 2.942 34 T HA 0.232 4.582 4.350 -0.001 0.000 0.327 34 T C -0.476 174.170 174.700 -0.089 0.000 1.360 34 T CA -0.634 61.437 62.100 -0.049 0.000 1.055 34 T CB 1.516 70.394 68.868 0.017 0.000 1.261 34 T HN 0.006 nan 8.240 nan 0.000 0.485 35 K N 1.549 121.804 120.400 -0.242 0.000 2.437 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.198 35 K C 0.742 177.310 176.600 -0.054 0.000 1.024 35 K CA -0.154 55.867 56.287 -0.443 0.000 1.148 35 K CB 0.374 32.463 32.500 -0.686 0.000 0.860 35 K HN 0.445 nan 8.250 nan 0.000 0.515 36 S N 1.358 117.084 115.700 0.043 0.000 2.562 36 S HA 0.198 4.667 4.470 -0.001 0.000 0.275 36 S C -1.820 172.906 174.600 0.211 0.000 1.281 36 S CA -1.474 56.787 58.200 0.100 0.000 1.045 36 S CB 1.019 64.257 63.200 0.063 0.000 0.962 36 S HN -0.119 nan 8.310 nan 0.000 0.503 37 P HA 0.015 nan 4.420 nan 0.000 0.225 37 P C 0.266 177.749 177.300 0.305 0.000 1.148 37 P CA 0.576 63.795 63.100 0.199 0.000 0.779 37 P CB -0.038 31.730 31.700 0.114 0.000 0.780 38 S N -0.015 115.809 115.700 0.207 0.000 2.489 38 S HA 0.152 4.621 4.470 -0.001 0.000 0.277 38 S C 0.996 175.562 174.600 -0.057 0.000 1.230 38 S CA -0.685 57.580 58.200 0.109 0.000 1.053 38 S CB 0.117 63.340 63.200 0.039 0.000 0.955 38 S HN -0.130 nan 8.310 nan 0.000 0.488 39 L N 5.599 126.716 121.223 -0.176 0.000 2.353 39 L HA 0.068 4.407 4.340 -0.001 0.000 0.220 39 L C 1.635 178.317 176.870 -0.314 0.000 1.133 39 L CA 1.606 56.136 54.840 -0.517 0.000 0.798 39 L CB -0.538 41.361 42.059 -0.267 0.000 0.922 39 L HN 0.672 nan 8.230 nan 0.000 0.445 40 N N -0.471 118.131 118.700 -0.162 0.000 2.368 40 N HA 0.059 4.798 4.740 -0.001 0.000 0.178 40 N C 1.811 177.264 175.510 -0.095 0.000 1.021 40 N CA 1.126 54.113 53.050 -0.105 0.000 0.875 40 N CB -0.135 38.319 38.487 -0.055 0.000 1.020 40 N HN 0.410 nan 8.380 nan 0.000 0.433 41 A N 1.111 123.885 122.820 -0.077 0.000 2.024 41 A HA 0.014 4.333 4.320 -0.001 0.000 0.220 41 A C 2.260 179.800 177.584 -0.074 0.000 1.164 41 A CA 1.814 53.821 52.037 -0.050 0.000 0.643 41 A CB -0.457 18.536 19.000 -0.012 0.000 0.806 41 A HN 0.318 nan 8.150 nan 0.000 0.451 42 A N -0.425 122.296 122.820 -0.164 0.000 1.898 42 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 42 A C 2.075 179.574 177.584 -0.143 0.000 1.183 42 A CA 1.580 53.499 52.037 -0.198 0.000 0.622 42 A CB -0.305 18.389 19.000 -0.510 0.000 0.824 42 A HN 0.470 nan 8.150 nan 0.000 0.444 43 K N -0.213 120.094 120.400 -0.154 0.000 2.148 43 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 43 K C 2.383 178.952 176.600 -0.051 0.000 1.050 43 K CA 1.309 57.540 56.287 -0.092 0.000 0.942 43 K CB -0.116 32.332 32.500 -0.087 0.000 0.724 43 K HN 0.475 nan 8.250 nan 0.000 0.446 44 S N 0.672 116.342 115.700 -0.049 0.000 2.387 44 S HA -0.113 4.356 4.470 -0.001 0.000 0.226 44 S C 1.770 176.361 174.600 -0.015 0.000 1.026 44 S CA 0.970 59.153 58.200 -0.028 0.000 0.972 44 S CB -0.063 63.120 63.200 -0.027 0.000 0.814 44 S HN 0.174 nan 8.310 nan 0.000 0.477 45 E N 1.036 121.226 120.200 -0.016 0.000 2.077 45 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 45 E C 2.071 178.685 176.600 0.024 0.000 0.989 45 E CA 0.908 57.311 56.400 0.005 0.000 0.800 45 E CB -0.639 29.064 29.700 0.005 0.000 0.746 45 E HN 0.511 nan 8.360 nan 0.000 0.452 46 L N 1.745 122.977 121.223 0.016 0.000 2.079 46 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 46 L C 1.466 178.345 176.870 0.016 0.000 1.081 46 L CA 1.854 56.711 54.840 0.028 0.000 0.752 46 L CB -0.314 41.754 42.059 0.016 0.000 0.896 46 L HN -0.070 nan 8.230 nan 0.000 0.433 47 D N -0.649 119.753 120.400 0.004 0.000 2.162 47 D HA -0.166 4.473 4.640 -0.001 0.000 0.203 47 D C 2.049 178.351 176.300 0.003 0.000 0.967 47 D CA 0.907 54.908 54.000 0.001 0.000 0.840 47 D CB 0.062 40.859 40.800 -0.004 0.000 0.972 47 D HN 0.396 nan 8.370 nan 0.000 0.482 48 K N 0.968 121.372 120.400 0.006 0.000 2.002 48 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 48 K C 2.073 178.680 176.600 0.010 0.000 1.048 48 K CA 1.309 57.601 56.287 0.008 0.000 0.930 48 K CB -0.029 32.478 32.500 0.011 0.000 0.714 48 K HN -0.017 nan 8.250 nan 0.000 0.438 49 A N 1.056 123.887 122.820 0.018 0.000 1.908 49 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 49 A C 1.951 179.526 177.584 -0.015 0.000 1.181 49 A CA 1.524 53.567 52.037 0.010 0.000 0.627 49 A CB -0.387 18.631 19.000 0.030 0.000 0.818 49 A HN 0.313 nan 8.150 nan 0.000 0.445 50 I N -2.183 118.382 120.570 -0.008 0.000 3.265 50 I HA 0.145 4.314 4.170 -0.001 0.000 0.282 50 I C 1.737 177.852 176.117 -0.004 0.000 1.207 50 I CA 1.375 62.669 61.300 -0.010 0.000 1.449 50 I CB -1.195 36.803 38.000 -0.004 0.000 1.121 50 I HN 0.539 nan 8.210 nan 0.000 0.442 51 G N 3.000 111.799 108.800 -0.001 0.000 2.142 51 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.225 51 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.225 51 G C 0.321 175.221 174.900 -0.000 0.000 1.015 51 G CA 0.441 45.540 45.100 -0.001 0.000 0.716 51 G HN 0.612 nan 8.290 nan 0.000 0.508 52 R N -2.164 118.336 120.500 0.000 0.000 2.741 52 R HA 0.485 4.824 4.340 -0.001 0.000 0.274 52 R C -1.314 174.986 176.300 -0.000 0.000 1.029 52 R CA -0.955 55.145 56.100 0.000 0.000 0.880 52 R CB 0.038 30.339 30.300 0.001 0.000 1.264 52 R HN 0.000 nan 8.270 nan 0.000 0.465 53 N N 0.040 118.740 118.700 -0.000 0.000 2.402 53 N HA 0.205 4.944 4.740 -0.001 0.000 0.252 53 N C -0.185 175.325 175.510 0.000 0.000 1.118 53 N CA -0.229 52.820 53.050 -0.001 0.000 0.945 53 N CB 0.804 39.289 38.487 -0.002 0.000 1.147 53 N HN 0.511 nan 8.380 nan 0.000 0.495 54 C N 1.332 120.632 119.300 -0.000 0.000 2.525 54 C HA 0.239 4.698 4.460 -0.001 0.000 0.291 54 C C 0.817 175.808 174.990 0.002 0.000 1.351 54 C CA -0.262 58.758 59.018 0.003 0.000 1.771 54 C CB -1.192 26.553 27.740 0.007 0.000 2.177 54 C HN 0.919 nan 8.230 nan 0.000 0.510 55 N N 0.199 118.896 118.700 -0.004 0.000 2.681 55 N HA -0.114 4.625 4.740 -0.001 0.000 0.259 55 N C 0.681 176.190 175.510 -0.002 0.000 1.066 55 N CA 1.128 54.174 53.050 -0.007 0.000 0.717 55 N CB -1.259 37.227 38.487 -0.003 0.000 0.885 55 N HN 0.860 nan 8.380 nan 0.000 0.547 56 G N -1.393 107.402 108.800 -0.007 0.000 2.244 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.274 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.274 56 G C 0.001 174.918 174.900 0.028 0.000 1.002 56 G CA 0.774 45.876 45.100 0.003 0.000 0.740 56 G HN 0.952 nan 8.290 nan 0.000 0.516 57 V N 0.993 120.923 119.914 0.026 0.000 2.733 57 V HA 0.727 4.847 4.120 -0.001 0.000 0.306 57 V C 0.320 176.433 176.094 0.032 0.000 1.084 57 V CA -0.430 61.892 62.300 0.035 0.000 0.905 57 V CB 1.946 33.785 31.823 0.028 0.000 1.010 57 V HN 0.656 nan 8.190 nan 0.000 0.424 58 I N 1.177 121.771 120.570 0.040 0.000 3.206 58 I HA 0.905 5.075 4.170 -0.001 0.000 0.313 58 I C 0.304 176.440 176.117 0.031 0.000 1.103 58 I CA -0.641 60.678 61.300 0.033 0.000 0.985 58 I CB 2.507 40.530 38.000 0.038 0.000 1.240 58 I HN 0.647 nan 8.210 nan 0.000 0.464 59 T N -1.172 113.398 114.554 0.026 0.000 2.862 59 T HA 0.313 4.662 4.350 -0.001 0.000 0.276 59 T C 0.790 175.507 174.700 0.028 0.000 0.974 59 T CA -0.409 61.705 62.100 0.023 0.000 0.966 59 T CB 1.650 70.528 68.868 0.017 0.000 1.072 59 T HN 0.880 nan 8.240 nan 0.000 0.538 60 K N 0.138 120.553 120.400 0.025 0.000 2.009 60 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 60 K C 1.627 178.248 176.600 0.036 0.000 1.049 60 K CA 2.041 58.345 56.287 0.028 0.000 0.929 60 K CB -0.442 32.070 32.500 0.020 0.000 0.714 60 K HN 0.627 nan 8.250 nan 0.000 0.440 61 D N 0.657 121.073 120.400 0.027 0.000 2.106 61 D HA -0.177 4.463 4.640 -0.001 0.000 0.191 61 D C 1.780 178.100 176.300 0.034 0.000 0.997 61 D CA 1.497 55.513 54.000 0.026 0.000 0.834 61 D CB -0.172 40.637 40.800 0.015 0.000 0.956 61 D HN 0.361 nan 8.370 nan 0.000 0.448 62 E N 0.334 120.551 120.200 0.028 0.000 2.085 62 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 62 E C 2.110 178.732 176.600 0.038 0.000 0.994 62 E CA 1.060 57.474 56.400 0.024 0.000 0.801 62 E CB -0.136 29.575 29.700 0.017 0.000 0.743 62 E HN 0.238 nan 8.360 nan 0.000 0.453 63 A N 1.315 124.167 122.820 0.052 0.000 1.908 63 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 63 A C 1.928 179.592 177.584 0.133 0.000 1.181 63 A CA 1.666 53.749 52.037 0.076 0.000 0.627 63 A CB -0.375 18.664 19.000 0.064 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.445 64 E N -0.927 119.355 120.200 0.136 0.000 2.158 64 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 64 E C 2.031 178.739 176.600 0.180 0.000 0.982 64 E CA 1.056 57.582 56.400 0.209 0.000 0.823 64 E CB -0.018 29.762 29.700 0.134 0.000 0.766 64 E HN 0.670 nan 8.360 nan 0.000 0.468 65 K N 0.951 121.412 120.400 0.101 0.000 2.057 65 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 65 K C 1.941 178.595 176.600 0.090 0.000 1.050 65 K CA 0.876 57.203 56.287 0.067 0.000 0.935 65 K CB 0.003 32.521 32.500 0.029 0.000 0.715 65 K HN 0.054 nan 8.250 nan 0.000 0.439 66 L N 0.068 121.335 121.223 0.074 0.000 2.017 66 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 66 L C 2.440 179.439 176.870 0.216 0.000 1.073 66 L CA 1.058 55.905 54.840 0.011 0.000 0.745 66 L CB -0.568 41.390 42.059 -0.169 0.000 0.894 66 L HN 0.219 nan 8.230 nan 0.000 0.432 67 F N 1.625 121.658 119.950 0.139 0.000 2.102 67 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 67 F C 2.432 178.412 175.800 0.300 0.000 1.105 67 F CA 1.428 59.584 58.000 0.261 0.000 1.239 67 F CB -0.643 38.503 39.000 0.243 0.000 0.991 67 F HN 0.120 nan 8.300 nan 0.000 0.474 68 N N 0.623 119.457 118.700 0.223 0.000 2.061 68 N HA -0.225 4.514 4.740 -0.001 0.000 0.193 68 N C 1.898 177.488 175.510 0.134 0.000 1.030 68 N CA 1.759 54.895 53.050 0.144 0.000 0.856 68 N CB -0.732 37.788 38.487 0.055 0.000 1.023 68 N HN 0.500 nan 8.380 nan 0.000 0.424 69 Q N 0.308 120.182 119.800 0.123 0.000 2.061 69 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 69 Q C 1.188 177.262 176.000 0.123 0.000 0.984 69 Q CA 1.400 57.262 55.803 0.099 0.000 0.846 69 Q CB -0.090 28.690 28.738 0.070 0.000 0.902 69 Q HN 0.387 nan 8.270 nan 0.000 0.421 70 D N -0.247 120.273 120.400 0.200 0.000 2.144 70 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 70 D C 1.953 178.400 176.300 0.245 0.000 0.984 70 D CA 0.844 54.981 54.000 0.228 0.000 0.834 70 D CB -0.115 40.876 40.800 0.317 0.000 0.955 70 D HN 0.073 nan 8.370 nan 0.000 0.465 71 V N 0.987 121.010 119.914 0.181 0.000 2.307 71 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 71 V C 2.158 178.252 176.094 0.000 0.000 1.045 71 V CA 1.826 64.120 62.300 -0.009 0.000 1.024 71 V CB -0.484 31.054 31.823 -0.475 0.000 0.651 71 V HN 0.083 nan 8.190 nan 0.000 0.449 72 D N 0.394 120.815 120.400 0.035 0.000 2.092 72 D HA -0.174 4.465 4.640 -0.001 0.000 0.193 72 D C 2.141 178.451 176.300 0.016 0.000 0.994 72 D CA 1.689 55.707 54.000 0.030 0.000 0.828 72 D CB -0.217 40.612 40.800 0.049 0.000 0.963 72 D HN 0.340 nan 8.370 nan 0.000 0.450 73 A N 0.574 123.413 122.820 0.032 0.000 1.892 73 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 73 A C 2.413 179.999 177.584 0.003 0.000 1.188 73 A CA 2.739 54.786 52.037 0.018 0.000 0.631 73 A CB -1.310 17.708 19.000 0.031 0.000 0.822 73 A HN 0.363 nan 8.150 nan 0.000 0.447 74 A N -0.712 122.124 122.820 0.028 0.000 1.883 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 74 A C 2.262 179.826 177.584 -0.034 0.000 1.186 74 A CA 1.936 53.988 52.037 0.024 0.000 0.624 74 A CB -1.080 17.989 19.000 0.116 0.000 0.822 74 A HN 0.456 nan 8.150 nan 0.000 0.444 75 V N -0.002 119.882 119.914 -0.051 0.000 2.287 75 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 75 V C 2.670 178.670 176.094 -0.157 0.000 1.053 75 V CA 2.399 64.625 62.300 -0.124 0.000 1.027 75 V CB -0.849 30.922 31.823 -0.087 0.000 0.646 75 V HN 0.536 nan 8.190 nan 0.000 0.447 76 R N 0.078 120.526 120.500 -0.087 0.000 2.092 76 R HA -0.063 4.276 4.340 -0.001 0.000 0.231 76 R C 2.489 178.744 176.300 -0.075 0.000 1.119 76 R CA 1.327 57.384 56.100 -0.073 0.000 0.970 76 R CB -0.809 29.468 30.300 -0.038 0.000 0.864 76 R HN 0.589 nan 8.270 nan 0.000 0.440 77 G N 1.112 109.874 108.800 -0.063 0.000 2.422 77 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 77 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 77 G C 1.424 176.278 174.900 -0.077 0.000 1.146 77 G CA 0.570 45.637 45.100 -0.055 0.000 0.769 77 G HN 0.158 nan 8.290 nan 0.000 0.547 78 I N 0.366 120.862 120.570 -0.124 0.000 2.226 78 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 78 I C 2.459 178.471 176.117 -0.174 0.000 1.100 78 I CA 0.775 61.976 61.300 -0.164 0.000 1.374 78 I CB -0.069 37.749 38.000 -0.302 0.000 1.057 78 I HN 0.110 nan 8.210 nan 0.000 0.413 79 L N -0.289 120.812 121.223 -0.202 0.000 2.376 79 L HA -0.058 4.281 4.340 -0.001 0.000 0.219 79 L C 2.286 179.114 176.870 -0.070 0.000 1.133 79 L CA 0.772 55.526 54.840 -0.144 0.000 0.816 79 L CB -0.423 41.556 42.059 -0.134 0.000 0.933 79 L HN 0.121 nan 8.230 nan 0.000 0.449 80 R N -0.426 120.037 120.500 -0.062 0.000 2.312 80 R HA 0.082 4.421 4.340 -0.001 0.000 0.205 80 R C 0.539 176.824 176.300 -0.026 0.000 0.904 80 R CA -0.126 55.953 56.100 -0.036 0.000 1.052 80 R CB 0.149 30.430 30.300 -0.032 0.000 1.014 80 R HN 0.209 nan 8.270 nan 0.000 0.503 81 N N 0.515 119.197 118.700 -0.030 0.000 2.426 81 N HA 0.093 4.833 4.740 -0.001 0.000 0.275 81 N C 0.383 175.891 175.510 -0.004 0.000 1.019 81 N CA 0.092 53.133 53.050 -0.015 0.000 0.941 81 N CB 1.819 40.297 38.487 -0.015 0.000 1.123 81 N HN -0.001 nan 8.380 nan 0.000 0.486 82 A N 4.110 126.931 122.820 0.001 0.000 2.070 82 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 82 A C 1.851 179.443 177.584 0.014 0.000 1.159 82 A CA 1.410 53.451 52.037 0.007 0.000 0.656 82 A CB 0.004 19.007 19.000 0.006 0.000 0.800 82 A HN 0.723 nan 8.150 nan 0.000 0.453 83 K N -0.929 119.480 120.400 0.015 0.000 2.284 83 K HA 0.326 4.645 4.320 -0.001 0.000 0.198 83 K C 1.622 178.242 176.600 0.032 0.000 1.048 83 K CA 0.384 56.684 56.287 0.022 0.000 0.987 83 K CB -0.016 32.497 32.500 0.023 0.000 0.800 83 K HN 0.451 nan 8.250 nan 0.000 0.486 84 L N 0.160 121.400 121.223 0.028 0.000 2.145 84 L HA 0.042 4.381 4.340 -0.001 0.000 0.201 84 L C 2.276 179.187 176.870 0.069 0.000 1.075 84 L CA 0.691 55.556 54.840 0.042 0.000 0.773 84 L CB -0.327 41.742 42.059 0.015 0.000 0.936 84 L HN 0.074 nan 8.230 nan 0.000 0.451 85 K N 0.740 121.163 120.400 0.039 0.000 2.052 85 K HA -0.225 4.095 4.320 -0.001 0.000 0.215 85 K C -0.568 176.098 176.600 0.110 0.000 1.053 85 K CA 2.282 58.602 56.287 0.055 0.000 0.934 85 K CB -0.872 31.642 32.500 0.023 0.000 0.717 85 K HN 0.175 nan 8.250 nan 0.000 0.450 86 P HA -0.113 nan 4.420 nan 0.000 0.217 86 P C 1.396 178.752 177.300 0.094 0.000 1.150 86 P CA 0.984 64.130 63.100 0.076 0.000 0.832 86 P CB 0.031 31.759 31.700 0.047 0.000 0.787 87 V N -1.148 118.830 119.914 0.106 0.000 2.307 87 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 87 V C 2.413 178.601 176.094 0.156 0.000 1.045 87 V CA 1.699 64.067 62.300 0.113 0.000 1.024 87 V CB -1.566 30.317 31.823 0.101 0.000 0.651 87 V HN -0.006 nan 8.190 nan 0.000 0.449 88 Y N 1.628 121.961 120.300 0.056 0.000 2.114 88 Y HA -0.293 4.256 4.550 -0.002 0.000 0.282 88 Y C 2.458 178.389 175.900 0.051 0.000 1.165 88 Y CA 2.202 60.336 58.100 0.056 0.000 1.148 88 Y CB -0.348 38.135 38.460 0.038 0.000 0.972 88 Y HN 0.328 nan 8.280 nan 0.000 0.504 89 D N -0.815 119.707 120.400 0.204 0.000 2.178 89 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 89 D C 2.353 178.677 176.300 0.039 0.000 0.980 89 D CA 1.654 55.720 54.000 0.110 0.000 0.842 89 D CB -0.517 40.350 40.800 0.112 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.355 115.375 115.700 0.051 0.000 2.522 90 S HA -0.010 4.459 4.470 -0.001 0.000 0.227 90 S C 1.029 175.660 174.600 0.052 0.000 0.986 90 S CA -0.038 58.190 58.200 0.047 0.000 0.929 90 S CB -0.208 63.025 63.200 0.054 0.000 0.769 90 S HN 0.086 nan 8.310 nan 0.000 0.529 91 L N 2.882 124.109 121.223 0.006 0.000 2.399 91 L HA 0.406 4.745 4.340 -0.001 0.000 0.265 91 L C 0.635 177.458 176.870 -0.078 0.000 1.089 91 L CA -1.006 53.838 54.840 0.008 0.000 0.802 91 L CB 0.621 42.681 42.059 0.002 0.000 1.180 91 L HN 0.336 nan 8.230 nan 0.000 0.454 92 D N 1.170 121.532 120.400 -0.064 0.000 2.393 92 D HA 0.052 4.691 4.640 -0.001 0.000 0.246 92 D C 0.830 177.031 176.300 -0.165 0.000 1.275 92 D CA -0.075 53.864 54.000 -0.101 0.000 0.979 92 D CB 1.217 41.957 40.800 -0.100 0.000 1.101 92 D HN 0.574 nan 8.370 nan 0.000 0.505 93 A N 0.307 123.043 122.820 -0.139 0.000 1.933 93 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 93 A C 2.358 179.827 177.584 -0.191 0.000 1.175 93 A CA 1.423 53.379 52.037 -0.136 0.000 0.628 93 A CB -0.783 18.182 19.000 -0.058 0.000 0.814 93 A HN 0.429 nan 8.150 nan 0.000 0.444 94 V N -0.080 119.656 119.914 -0.296 0.000 2.283 94 V HA -0.213 3.907 4.120 -0.001 0.000 0.243 94 V C 2.529 178.296 176.094 -0.545 0.000 1.039 94 V CA 1.953 63.919 62.300 -0.556 0.000 1.016 94 V CB -0.841 30.500 31.823 -0.803 0.000 0.650 94 V HN 0.507 nan 8.190 nan 0.000 0.449 95 R N -0.128 120.114 120.500 -0.429 0.000 2.127 95 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 95 R C 2.488 178.624 176.300 -0.272 0.000 1.134 95 R CA 1.359 57.250 56.100 -0.349 0.000 0.975 95 R CB -0.382 29.798 30.300 -0.200 0.000 0.865 95 R HN 0.463 nan 8.270 nan 0.000 0.447 96 R N -0.146 120.201 120.500 -0.256 0.000 2.120 96 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 96 R C 2.326 178.546 176.300 -0.133 0.000 1.123 96 R CA 1.279 57.230 56.100 -0.249 0.000 0.975 96 R CB -0.262 29.781 30.300 -0.428 0.000 0.866 96 R HN 0.259 nan 8.270 nan 0.000 0.446 97 C N -0.282 118.900 119.300 -0.197 0.000 2.422 97 C HA -0.039 4.420 4.460 -0.001 0.000 0.279 97 C C 2.817 177.684 174.990 -0.205 0.000 1.305 97 C CA 0.690 59.629 59.018 -0.132 0.000 1.757 97 C CB -0.812 26.900 27.740 -0.048 0.000 1.962 97 C HN 0.581 nan 8.230 nan 0.000 0.499 98 A N -0.047 122.511 122.820 -0.437 0.000 1.898 98 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 98 A C 2.023 179.318 177.584 -0.481 0.000 1.181 98 A CA 1.522 53.131 52.037 -0.712 0.000 0.620 98 A CB -0.557 17.479 19.000 -1.606 0.000 0.819 98 A HN 0.497 nan 8.150 nan 0.000 0.442 99 L N -0.204 120.904 121.223 -0.192 0.000 2.109 99 L HA -0.005 4.335 4.340 -0.001 0.000 0.207 99 L C 2.195 179.110 176.870 0.074 0.000 1.086 99 L CA 1.444 56.377 54.840 0.155 0.000 0.760 99 L CB -0.307 41.937 42.059 0.308 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.335 120.271 120.570 0.060 0.000 2.286 100 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 100 I C 2.329 178.472 176.117 0.044 0.000 1.115 100 I CA 1.187 62.519 61.300 0.053 0.000 1.392 100 I CB -0.592 37.428 38.000 0.034 0.000 1.065 100 I HN 0.426 nan 8.210 nan 0.000 0.418 101 N N 1.479 120.177 118.700 -0.004 0.000 2.043 101 N HA -0.200 4.540 4.740 -0.001 0.000 0.193 101 N C 1.956 177.524 175.510 0.097 0.000 1.037 101 N CA 1.842 54.912 53.050 0.034 0.000 0.851 101 N CB -0.122 38.372 38.487 0.012 0.000 1.027 101 N HN 0.276 nan 8.380 nan 0.000 0.422 102 M N -0.056 119.549 119.600 0.009 0.000 2.117 102 M HA -0.131 4.349 4.480 -0.001 0.000 0.262 102 M C 2.237 178.503 176.300 -0.057 0.000 1.065 102 M CA 1.076 56.306 55.300 -0.117 0.000 1.114 102 M CB -0.256 32.137 32.600 -0.345 0.000 1.361 102 M HN -0.061 nan 8.290 nan 0.000 0.408 103 V N 0.017 119.930 119.914 -0.001 0.000 2.343 103 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 103 V C 2.145 178.291 176.094 0.085 0.000 1.051 103 V CA 1.894 64.207 62.300 0.021 0.000 1.036 103 V CB -0.804 31.030 31.823 0.018 0.000 0.654 103 V HN 0.381 nan 8.190 nan 0.000 0.451 104 F N 0.519 120.470 119.950 0.002 0.000 2.134 104 F HA -0.206 4.320 4.527 -0.002 0.000 0.299 104 F C 2.542 178.378 175.800 0.060 0.000 1.097 104 F CA 2.325 60.349 58.000 0.040 0.000 1.264 104 F CB -0.173 38.865 39.000 0.063 0.000 1.001 104 F HN 0.110 nan 8.300 nan 0.000 0.479 105 Q N 0.005 119.992 119.800 0.312 0.000 2.049 105 Q HA -0.164 4.175 4.340 -0.001 0.000 0.198 105 Q C 2.058 178.124 176.000 0.109 0.000 0.971 105 Q CA 1.851 57.798 55.803 0.241 0.000 0.833 105 Q CB -0.090 28.826 28.738 0.297 0.000 0.896 105 Q HN 0.618 nan 8.270 nan 0.000 0.434 106 M N -1.921 117.711 119.600 0.052 0.000 2.313 106 M HA 0.348 4.827 4.480 -0.001 0.000 0.273 106 M C 0.300 176.603 176.300 0.006 0.000 1.049 106 M CA 0.675 55.992 55.300 0.029 0.000 1.004 106 M CB 1.195 33.800 32.600 0.009 0.000 1.461 106 M HN 0.125 nan 8.290 nan 0.000 0.514 107 G N 2.144 110.935 108.800 -0.015 0.000 2.731 107 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.686 107 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.686 107 G C -0.082 174.810 174.900 -0.013 0.000 1.395 107 G CA 0.131 45.218 45.100 -0.023 0.000 0.870 107 G HN 0.635 nan 8.290 nan 0.000 0.591 108 E N -0.270 119.922 120.200 -0.014 0.000 2.110 108 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 108 E C 2.491 179.096 176.600 0.008 0.000 0.988 108 E CA 1.972 58.367 56.400 -0.009 0.000 0.804 108 E CB -0.135 29.556 29.700 -0.016 0.000 0.745 108 E HN 0.643 nan 8.360 nan 0.000 0.458 109 T N -0.221 114.340 114.554 0.011 0.000 2.777 109 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 109 T C 1.690 176.422 174.700 0.054 0.000 1.040 109 T CA 1.038 63.152 62.100 0.024 0.000 1.141 109 T CB -0.589 68.288 68.868 0.015 0.000 0.868 109 T HN 0.381 nan 8.240 nan 0.000 0.444 110 G N 1.528 110.367 108.800 0.064 0.000 2.511 110 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 110 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 110 G C 1.695 176.734 174.900 0.230 0.000 1.218 110 G CA 1.141 46.320 45.100 0.132 0.000 0.788 110 G HN 0.429 nan 8.290 nan 0.000 0.560 111 V N 1.762 121.724 119.914 0.081 0.000 2.407 111 V HA -0.120 3.999 4.120 -0.001 0.000 0.248 111 V C 3.305 179.480 176.094 0.136 0.000 1.055 111 V CA 1.861 64.153 62.300 -0.013 0.000 1.049 111 V CB -0.946 30.786 31.823 -0.152 0.000 0.662 111 V HN 0.494 nan 8.190 nan 0.000 0.455 112 A N 0.625 123.500 122.820 0.091 0.000 2.131 112 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 112 A C 2.287 179.936 177.584 0.109 0.000 1.158 112 A CA 1.629 53.714 52.037 0.080 0.000 0.665 112 A CB -0.865 18.160 19.000 0.042 0.000 0.795 112 A HN 0.559 nan 8.150 nan 0.000 0.460 113 G N -1.628 107.270 108.800 0.164 0.000 2.511 113 G HA2 0.072 4.031 3.960 -0.001 0.000 0.217 113 G HA3 0.072 4.031 3.960 -0.001 0.000 0.217 113 G C 0.512 175.454 174.900 0.070 0.000 1.133 113 G CA 0.072 45.231 45.100 0.099 0.000 0.792 113 G HN 0.400 nan 8.290 nan 0.000 0.539 114 F N 2.639 122.571 119.950 -0.029 0.000 2.798 114 F HA 0.189 4.714 4.527 -0.002 0.000 0.324 114 F C 2.114 177.895 175.800 -0.032 0.000 1.210 114 F CA -0.328 57.653 58.000 -0.031 0.000 1.379 114 F CB -1.056 37.910 39.000 -0.057 0.000 1.368 114 F HN -0.066 nan 8.300 nan 0.000 0.565 115 T N -0.297 114.302 114.554 0.076 0.000 2.602 115 T HA -0.343 4.006 4.350 -0.001 0.000 0.264 115 T C 2.013 176.731 174.700 0.029 0.000 1.085 115 T CA 2.189 64.312 62.100 0.039 0.000 1.164 115 T CB -0.178 68.695 68.868 0.008 0.000 0.860 115 T HN 0.389 nan 8.240 nan 0.000 0.442 116 N N 0.820 119.531 118.700 0.018 0.000 2.084 116 N HA -0.032 4.707 4.740 -0.001 0.000 0.190 116 N C 2.270 177.785 175.510 0.009 0.000 1.030 116 N CA 1.227 54.280 53.050 0.006 0.000 0.849 116 N CB -0.674 37.809 38.487 -0.007 0.000 1.012 116 N HN 0.299 nan 8.380 nan 0.000 0.423 117 S N 1.514 117.240 115.700 0.044 0.000 2.370 117 S HA 0.001 4.471 4.470 -0.001 0.000 0.226 117 S C 2.188 176.771 174.600 -0.029 0.000 1.033 117 S CA 0.691 58.907 58.200 0.027 0.000 1.011 117 S CB -0.297 62.973 63.200 0.117 0.000 0.852 117 S HN 0.235 nan 8.310 nan 0.000 0.457 118 L N 0.965 122.191 121.223 0.004 0.000 2.017 118 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 118 L C 2.753 179.609 176.870 -0.024 0.000 1.073 118 L CA 1.444 56.275 54.840 -0.015 0.000 0.745 118 L CB -0.527 41.545 42.059 0.022 0.000 0.894 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.582 121.070 120.500 -0.019 0.000 2.096 119 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 119 R C 2.244 178.506 176.300 -0.062 0.000 1.127 119 R CA 1.571 57.651 56.100 -0.033 0.000 0.968 119 R CB -0.119 30.166 30.300 -0.025 0.000 0.861 119 R HN 0.346 nan 8.270 nan 0.000 0.440 120 M N 0.150 119.708 119.600 -0.070 0.000 2.349 120 M HA -0.052 4.427 4.480 -0.001 0.000 0.266 120 M C 2.091 178.298 176.300 -0.154 0.000 1.076 120 M CA 1.038 56.273 55.300 -0.108 0.000 1.126 120 M CB -0.023 32.525 32.600 -0.086 0.000 1.392 120 M HN 0.148 nan 8.290 nan 0.000 0.440 121 L N 0.147 121.307 121.223 -0.105 0.000 2.109 121 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 121 L C 2.693 179.512 176.870 -0.085 0.000 1.086 121 L CA 1.251 56.060 54.840 -0.053 0.000 0.760 121 L CB -0.500 41.534 42.059 -0.042 0.000 0.910 121 L HN 0.407 nan 8.230 nan 0.000 0.437 122 Q N 0.095 119.851 119.800 -0.072 0.000 2.119 122 Q HA -0.225 4.114 4.340 -0.001 0.000 0.201 122 Q C 1.945 177.869 176.000 -0.126 0.000 0.972 122 Q CA 1.345 57.115 55.803 -0.055 0.000 0.847 122 Q CB 0.121 28.843 28.738 -0.026 0.000 0.903 122 Q HN 0.516 nan 8.270 nan 0.000 0.433 123 Q N 0.023 119.714 119.800 -0.180 0.000 2.482 123 Q HA -0.002 4.337 4.340 -0.001 0.000 0.209 123 Q C -0.380 175.388 176.000 -0.386 0.000 0.961 123 Q CA 0.343 56.015 55.803 -0.218 0.000 0.945 123 Q CB 0.340 28.972 28.738 -0.177 0.000 1.012 123 Q HN 0.225 nan 8.270 nan 0.000 0.515 124 K N 0.243 120.248 120.400 -0.658 0.000 3.129 124 K HA -0.203 4.116 4.320 -0.001 0.000 0.273 124 K C -0.600 175.205 176.600 -1.325 0.000 1.123 124 K CA 0.535 55.979 56.287 -1.405 0.000 0.800 124 K CB -1.294 30.673 32.500 -0.888 0.000 1.238 124 K HN 0.254 nan 8.250 nan 0.000 0.492 125 R N 0.415 120.442 120.500 -0.789 0.000 3.171 125 R HA 0.096 4.436 4.340 -0.001 0.000 0.241 125 R C 0.773 176.904 176.300 -0.280 0.000 1.421 125 R CA -0.317 55.513 56.100 -0.449 0.000 1.444 125 R CB -0.157 29.994 30.300 -0.247 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.892 122.180 121.300 -0.019 0.000 2.315 126 W HA -0.226 4.434 4.660 0.000 0.000 0.323 126 W C 1.294 177.809 176.519 -0.007 0.000 1.233 126 W CA 0.574 57.912 57.345 -0.012 0.000 1.267 126 W CB -0.119 29.346 29.460 0.008 0.000 1.160 126 W HN 0.387 nan 8.180 nan 0.000 0.474 127 D N 0.226 120.748 120.400 0.203 0.000 2.149 127 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 127 D C 1.761 178.102 176.300 0.068 0.000 0.990 127 D CA 1.713 55.784 54.000 0.118 0.000 0.839 127 D CB -0.580 40.268 40.800 0.081 0.000 0.948 127 D HN 0.330 nan 8.370 nan 0.000 0.460 128 E N 0.508 120.727 120.200 0.032 0.000 2.072 128 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 128 E C 2.112 178.718 176.600 0.011 0.000 0.985 128 E CA 1.048 57.451 56.400 0.005 0.000 0.801 128 E CB -0.107 29.578 29.700 -0.026 0.000 0.750 128 E HN 0.236 nan 8.360 nan 0.000 0.452 129 A N 1.504 124.336 122.820 0.019 0.000 1.933 129 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 129 A C 2.392 180.000 177.584 0.040 0.000 1.175 129 A CA 1.574 53.618 52.037 0.011 0.000 0.628 129 A CB -0.615 18.389 19.000 0.006 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.231 122.636 122.820 0.078 0.000 1.898 130 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 130 A C 2.111 179.724 177.584 0.048 0.000 1.181 130 A CA 1.492 53.587 52.037 0.098 0.000 0.620 130 A CB -0.527 18.542 19.000 0.115 0.000 0.819 130 A HN 0.478 nan 8.150 nan 0.000 0.442 131 I N -0.106 120.479 120.570 0.026 0.000 2.252 131 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 131 I C 2.495 178.600 176.117 -0.019 0.000 1.102 131 I CA 1.347 62.640 61.300 -0.011 0.000 1.385 131 I CB -0.292 37.704 38.000 -0.007 0.000 1.064 131 I HN 0.466 nan 8.210 nan 0.000 0.414 132 N N 1.209 119.916 118.700 0.011 0.000 2.244 132 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 132 N C 2.010 177.570 175.510 0.083 0.000 1.016 132 N CA 1.125 54.191 53.050 0.026 0.000 0.866 132 N CB 0.046 38.549 38.487 0.026 0.000 0.980 132 N HN 0.303 nan 8.380 nan 0.000 0.430 133 L N 0.815 122.115 121.223 0.128 0.000 2.131 133 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 133 L C 2.464 179.513 176.870 0.298 0.000 1.092 133 L CA 1.096 56.112 54.840 0.293 0.000 0.759 133 L CB -0.329 41.927 42.059 0.328 0.000 0.903 133 L HN 0.163 nan 8.230 nan 0.000 0.435 134 A N -0.473 122.333 122.820 -0.023 0.000 2.119 134 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 134 A C 1.297 178.720 177.584 -0.268 0.000 1.153 134 A CA 0.717 52.452 52.037 -0.503 0.000 0.692 134 A CB -0.263 18.157 19.000 -0.967 0.000 0.799 134 A HN 0.262 nan 8.150 nan 0.000 0.458 135 K N 1.762 122.135 120.400 -0.044 0.000 2.502 135 K HA 0.257 4.576 4.320 -0.001 0.000 0.244 135 K C -0.646 176.005 176.600 0.085 0.000 1.249 135 K CA 0.237 56.532 56.287 0.014 0.000 1.193 135 K CB -0.114 32.385 32.500 -0.002 0.000 1.674 135 K HN 0.488 nan 8.250 nan 0.000 0.302 136 S N -1.298 114.509 115.700 0.179 0.000 2.547 136 S HA 0.278 4.748 4.470 -0.001 0.000 0.270 136 S C 0.505 175.277 174.600 0.286 0.000 1.150 136 S CA -1.179 57.161 58.200 0.233 0.000 0.850 136 S CB 1.900 65.378 63.200 0.464 0.000 1.118 136 S HN 0.426 nan 8.310 nan 0.000 0.461 137 R N -0.018 120.621 120.500 0.232 0.000 2.096 137 R HA -0.164 4.175 4.340 -0.001 0.000 0.240 137 R C 1.946 178.423 176.300 0.294 0.000 1.139 137 R CA 2.446 58.675 56.100 0.215 0.000 0.952 137 R CB -0.601 29.805 30.300 0.176 0.000 0.854 137 R HN 0.818 nan 8.270 nan 0.000 0.436 138 W N 0.621 122.053 121.300 0.220 0.000 2.277 138 W HA -0.354 4.306 4.660 0.000 0.000 0.327 138 W C 1.966 178.612 176.519 0.211 0.000 1.284 138 W CA 2.287 59.775 57.345 0.238 0.000 1.277 138 W CB -1.079 28.587 29.460 0.343 0.000 1.141 138 W HN 0.265 nan 8.180 nan 0.000 0.482 139 Y N 1.438 121.701 120.300 -0.063 0.000 2.200 139 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 139 Y C 2.215 178.020 175.900 -0.159 0.000 1.137 139 Y CA 2.678 60.594 58.100 -0.306 0.000 1.163 139 Y CB -0.986 37.424 38.460 -0.083 0.000 0.988 139 Y HN 0.059 nan 8.280 nan 0.000 0.518 140 N N -0.675 118.071 118.700 0.078 0.000 2.188 140 N HA -0.171 4.568 4.740 -0.001 0.000 0.184 140 N C 1.674 177.133 175.510 -0.086 0.000 1.018 140 N CA 1.336 54.385 53.050 -0.000 0.000 0.858 140 N CB -0.047 38.495 38.487 0.092 0.000 0.989 140 N HN 0.339 nan 8.380 nan 0.000 0.426 141 Q N -0.481 119.286 119.800 -0.056 0.000 2.096 141 Q HA 0.046 4.386 4.340 -0.001 0.000 0.197 141 Q C 0.615 176.548 176.000 -0.111 0.000 0.964 141 Q CA 1.161 56.933 55.803 -0.052 0.000 0.838 141 Q CB -0.229 28.521 28.738 0.021 0.000 0.906 141 Q HN 0.428 nan 8.270 nan 0.000 0.444 142 T N -1.400 113.040 114.554 -0.191 0.000 3.444 142 T HA 0.276 4.626 4.350 -0.001 0.000 0.265 142 T C -2.214 172.247 174.700 -0.398 0.000 1.537 142 T CA -1.512 60.454 62.100 -0.222 0.000 1.530 142 T CB 1.051 69.835 68.868 -0.140 0.000 0.958 142 T HN -0.062 nan 8.240 nan 0.000 0.684 143 P HA -0.120 nan 4.420 nan 0.000 0.216 143 P C 1.234 178.237 177.300 -0.495 0.000 1.150 143 P CA 1.146 63.820 63.100 -0.710 0.000 0.837 143 P CB 0.208 31.515 31.700 -0.655 0.000 0.786 144 N N -0.270 118.249 118.700 -0.301 0.000 2.171 144 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 144 N C 2.031 177.436 175.510 -0.176 0.000 1.021 144 N CA 0.909 53.837 53.050 -0.204 0.000 0.854 144 N CB -0.646 37.753 38.487 -0.146 0.000 0.994 144 N HN 0.238 nan 8.380 nan 0.000 0.426 145 R N 1.061 121.464 120.500 -0.161 0.000 2.066 145 R HA 0.015 4.355 4.340 -0.001 0.000 0.232 145 R C 2.076 178.312 176.300 -0.107 0.000 1.131 145 R CA 1.377 57.432 56.100 -0.076 0.000 0.955 145 R CB -0.318 29.988 30.300 0.010 0.000 0.851 145 R HN 0.092 nan 8.270 nan 0.000 0.432 146 A N 1.612 124.198 122.820 -0.390 0.000 1.884 146 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 146 A C 2.124 179.617 177.584 -0.152 0.000 1.197 146 A CA 2.049 53.674 52.037 -0.688 0.000 0.637 146 A CB -0.598 17.720 19.000 -1.137 0.000 0.827 146 A HN 0.438 nan 8.150 nan 0.000 0.450 147 K N -0.914 119.429 120.400 -0.096 0.000 2.063 147 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 147 K C 2.393 179.011 176.600 0.031 0.000 1.048 147 K CA 1.635 57.945 56.287 0.039 0.000 0.928 147 K CB -0.187 32.306 32.500 -0.013 0.000 0.713 147 K HN 0.454 nan 8.250 nan 0.000 0.442 148 R N 0.156 120.633 120.500 -0.038 0.000 2.073 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 148 R C 2.329 178.689 176.300 0.100 0.000 1.134 148 R CA 1.370 57.416 56.100 -0.090 0.000 0.952 148 R CB -0.559 29.522 30.300 -0.364 0.000 0.850 148 R HN 0.020 nan 8.270 nan 0.000 0.433 149 V N 1.669 121.708 119.914 0.208 0.000 2.287 149 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 149 V C 2.315 178.571 176.094 0.269 0.000 1.053 149 V CA 1.777 64.235 62.300 0.263 0.000 1.027 149 V CB -0.391 31.686 31.823 0.423 0.000 0.646 149 V HN 0.288 nan 8.190 nan 0.000 0.447 150 I N -0.310 120.491 120.570 0.384 0.000 2.361 150 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 150 I C 2.469 178.746 176.117 0.265 0.000 1.133 150 I CA 1.718 63.267 61.300 0.415 0.000 1.413 150 I CB -0.477 37.731 38.000 0.346 0.000 1.073 150 I HN 0.309 nan 8.210 nan 0.000 0.424 151 T N -0.141 114.510 114.554 0.161 0.000 2.904 151 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 151 T C 1.874 176.602 174.700 0.048 0.000 1.059 151 T CA 1.727 63.883 62.100 0.092 0.000 1.137 151 T CB -0.146 68.754 68.868 0.054 0.000 0.879 151 T HN 0.374 nan 8.240 nan 0.000 0.467 152 T N 1.488 116.062 114.554 0.033 0.000 2.746 152 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 152 T C 1.491 176.103 174.700 -0.147 0.000 1.039 152 T CA 1.001 63.030 62.100 -0.119 0.000 1.142 152 T CB -0.394 68.369 68.868 -0.175 0.000 0.866 152 T HN 0.290 nan 8.240 nan 0.000 0.444 153 F N 1.112 120.987 119.950 -0.125 0.000 2.206 153 F HA 0.162 4.689 4.527 -0.001 0.000 0.298 153 F C 2.582 178.244 175.800 -0.230 0.000 1.090 153 F CA 0.526 58.422 58.000 -0.174 0.000 1.323 153 F CB -0.344 38.651 39.000 -0.007 0.000 1.028 153 F HN -0.046 nan 8.300 nan 0.000 0.492 154 R N -0.082 120.483 120.500 0.107 0.000 2.062 154 R HA -0.152 4.187 4.340 -0.001 0.000 0.231 154 R C 2.339 178.582 176.300 -0.094 0.000 1.136 154 R CA 2.142 58.283 56.100 0.069 0.000 0.948 154 R CB -0.501 29.863 30.300 0.107 0.000 0.845 154 R HN 0.408 nan 8.270 nan 0.000 0.430 155 T N -4.040 110.442 114.554 -0.120 0.000 3.010 155 T HA 0.142 4.491 4.350 -0.001 0.000 0.252 155 T C 1.362 175.897 174.700 -0.275 0.000 1.047 155 T CA 0.938 62.944 62.100 -0.156 0.000 1.140 155 T CB 0.417 69.238 68.868 -0.078 0.000 0.885 155 T HN 0.443 nan 8.240 nan 0.000 0.464 156 G N 1.323 109.912 108.800 -0.352 0.000 2.159 156 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.256 156 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.256 156 G C 0.313 175.000 174.900 -0.354 0.000 0.977 156 G CA 0.932 45.788 45.100 -0.407 0.000 0.652 156 G HN 1.275 nan 8.290 nan 0.000 0.531 157 T N -4.232 110.147 114.554 -0.291 0.000 2.883 157 T HA 0.600 4.950 4.350 -0.001 0.000 0.284 157 T C 0.206 174.760 174.700 -0.244 0.000 1.041 157 T CA -0.464 61.495 62.100 -0.235 0.000 1.007 157 T CB 1.426 70.255 68.868 -0.065 0.000 1.220 157 T HN 0.352 nan 8.240 nan 0.000 0.552 158 W N 0.481 121.786 121.300 0.008 0.000 3.151 158 W HA 0.281 4.941 4.660 -0.000 0.000 0.424 158 W C 0.770 177.353 176.519 0.107 0.000 1.012 158 W CA -0.643 56.742 57.345 0.066 0.000 2.018 158 W CB 0.190 29.666 29.460 0.027 0.000 1.087 158 W HN 0.742 nan 8.180 nan 0.000 0.740 159 D N 0.979 121.519 120.400 0.234 0.000 2.116 159 D HA -0.231 4.408 4.640 -0.001 0.000 0.193 159 D C 2.261 178.645 176.300 0.141 0.000 0.998 159 D CA 1.877 55.971 54.000 0.157 0.000 0.836 159 D CB -0.634 40.212 40.800 0.078 0.000 0.951 159 D HN 0.179 nan 8.370 nan 0.000 0.449 160 A N -0.559 122.332 122.820 0.119 0.000 2.178 160 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 160 A C 1.205 178.683 177.584 -0.178 0.000 1.157 160 A CA 0.963 52.971 52.037 -0.047 0.000 0.689 160 A CB -0.631 18.298 19.000 -0.119 0.000 0.787 160 A HN 0.309 nan 8.150 nan 0.000 0.465 161 Y N -0.868 119.506 120.300 0.123 0.000 2.467 161 Y HA 0.294 4.843 4.550 -0.001 0.000 0.250 161 Y C 0.918 176.845 175.900 0.045 0.000 1.155 161 Y CA -0.103 58.050 58.100 0.090 0.000 1.249 161 Y CB 0.338 38.868 38.460 0.116 0.000 1.146 161 Y HN 0.121 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.502 120.400 0.170 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.099 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543