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 174l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLAAAADLA AAKAALAAAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.633 176.300 -1.111 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.873 0.000 0.988 1 M CB 0.000 31.927 32.600 -1.122 0.000 1.302 2 N N 1.769 119.858 118.700 -1.018 0.000 2.853 2 N HA 0.392 5.133 4.740 0.001 0.000 0.258 2 N C 0.088 175.265 175.510 -0.555 0.000 1.444 2 N CA -0.710 51.944 53.050 -0.660 0.000 0.837 2 N CB 1.377 39.722 38.487 -0.236 0.000 1.489 2 N HN 0.937 nan 8.380 nan 0.000 0.529 3 I N -0.280 120.240 120.570 -0.083 0.000 2.361 3 I HA -0.199 3.972 4.170 0.001 0.000 0.251 3 I C 1.809 177.882 176.117 -0.074 0.000 1.133 3 I CA 1.153 62.491 61.300 0.064 0.000 1.413 3 I CB -0.097 38.057 38.000 0.257 0.000 1.073 3 I HN 0.534 nan 8.210 nan 0.000 0.424 4 F N 1.870 121.624 119.950 -0.327 0.000 2.146 4 F HA -0.210 4.318 4.527 0.001 0.000 0.298 4 F C 2.418 177.871 175.800 -0.579 0.000 1.096 4 F CA 1.631 59.148 58.000 -0.805 0.000 1.275 4 F CB -0.264 38.324 39.000 -0.687 0.000 1.008 4 F HN 0.039 nan 8.300 nan 0.000 0.480 5 E N 0.363 120.350 120.200 -0.355 0.000 2.077 5 E HA -0.272 4.079 4.350 0.001 0.000 0.193 5 E C 2.323 178.662 176.600 -0.435 0.000 0.989 5 E CA 1.517 57.672 56.400 -0.409 0.000 0.800 5 E CB -0.682 28.835 29.700 -0.305 0.000 0.746 5 E HN 0.553 nan 8.360 nan 0.000 0.452 6 M N 0.392 119.703 119.600 -0.482 0.000 2.065 6 M HA -0.203 4.278 4.480 0.001 0.000 0.259 6 M C 2.224 178.311 176.300 -0.355 0.000 1.069 6 M CA 1.481 56.432 55.300 -0.581 0.000 1.110 6 M CB -0.106 32.173 32.600 -0.534 0.000 1.328 6 M HN 0.056 nan 8.290 nan 0.000 0.405 7 L N -0.321 120.691 121.223 -0.352 0.000 2.131 7 L HA -0.202 4.139 4.340 0.001 0.000 0.210 7 L C 2.755 179.429 176.870 -0.327 0.000 1.092 7 L CA 1.234 55.898 54.840 -0.293 0.000 0.759 7 L CB -0.705 41.195 42.059 -0.266 0.000 0.903 7 L HN 0.383 nan 8.230 nan 0.000 0.435 8 R N 0.652 120.842 120.500 -0.516 0.000 2.091 8 R HA -0.201 4.140 4.340 0.001 0.000 0.238 8 R C 2.247 178.400 176.300 -0.244 0.000 1.136 8 R CA 1.785 57.596 56.100 -0.482 0.000 0.959 8 R CB -0.300 29.637 30.300 -0.606 0.000 0.856 8 R HN 0.345 nan 8.270 nan 0.000 0.437 9 I N 0.598 121.065 120.570 -0.171 0.000 2.202 9 I HA -0.246 3.924 4.170 0.001 0.000 0.242 9 I C 1.768 177.888 176.117 0.005 0.000 1.091 9 I CA 1.263 62.539 61.300 -0.040 0.000 1.368 9 I CB -0.340 37.716 38.000 0.093 0.000 1.058 9 I HN 0.171 nan 8.210 nan 0.000 0.410 10 D N 0.289 120.713 120.400 0.040 0.000 2.103 10 D HA -0.165 4.476 4.640 0.001 0.000 0.199 10 D C 2.087 178.405 176.300 0.030 0.000 0.978 10 D CA 1.286 55.327 54.000 0.069 0.000 0.829 10 D CB 0.041 40.918 40.800 0.129 0.000 0.981 10 D HN 0.234 nan 8.370 nan 0.000 0.464 11 E N -0.467 119.732 120.200 -0.002 0.000 2.127 11 E HA 0.272 4.623 4.350 0.001 0.000 0.191 11 E C 0.372 176.959 176.600 -0.022 0.000 0.964 11 E CA 0.697 57.106 56.400 0.015 0.000 0.832 11 E CB 0.560 30.295 29.700 0.059 0.000 0.790 11 E HN 0.227 nan 8.360 nan 0.000 0.465 12 G N -0.053 108.701 108.800 -0.077 0.000 2.617 12 G HA2 -0.048 3.913 3.960 0.001 0.000 0.686 12 G HA3 -0.048 3.913 3.960 0.001 0.000 0.686 12 G C -1.592 173.239 174.900 -0.113 0.000 1.214 12 G CA -0.373 44.669 45.100 -0.096 0.000 0.796 12 G HN 0.263 nan 8.290 nan 0.000 0.654 13 L N 1.005 122.153 121.223 -0.125 0.000 2.333 13 L HA 0.888 5.229 4.340 0.001 0.000 0.280 13 L C 0.274 177.113 176.870 -0.052 0.000 1.004 13 L CA -0.760 54.016 54.840 -0.106 0.000 0.820 13 L CB 1.467 43.431 42.059 -0.158 0.000 1.247 13 L HN 0.677 nan 8.230 nan 0.000 0.416 14 R N 4.984 125.480 120.500 -0.007 0.000 2.393 14 R HA 0.433 4.774 4.340 0.001 0.000 0.315 14 R C 0.227 176.555 176.300 0.046 0.000 0.952 14 R CA -0.534 55.570 56.100 0.006 0.000 0.842 14 R CB 1.486 31.793 30.300 0.012 0.000 1.163 14 R HN 0.771 nan 8.270 nan 0.000 0.450 15 L N 1.686 122.932 121.223 0.039 0.000 2.567 15 L HA 0.189 4.530 4.340 0.001 0.000 0.225 15 L C 0.720 177.628 176.870 0.063 0.000 1.119 15 L CA 0.699 55.569 54.840 0.051 0.000 0.871 15 L CB 0.086 42.166 42.059 0.036 0.000 1.036 15 L HN 0.300 nan 8.230 nan 0.000 0.459 16 K N 1.039 121.484 120.400 0.076 0.000 2.378 16 K HA 0.300 4.621 4.320 0.001 0.000 0.252 16 K C -0.222 176.467 176.600 0.148 0.000 0.931 16 K CA -0.797 55.548 56.287 0.097 0.000 0.794 16 K CB 1.992 34.544 32.500 0.087 0.000 1.181 16 K HN -0.195 nan 8.250 nan 0.000 0.425 17 I N 3.996 124.661 120.570 0.158 0.000 2.919 17 I HA -0.191 3.979 4.170 0.001 0.000 0.303 17 I C -0.334 175.965 176.117 0.303 0.000 1.221 17 I CA 1.129 62.559 61.300 0.217 0.000 1.444 17 I CB -0.159 37.946 38.000 0.175 0.000 1.331 17 I HN 0.619 nan 8.210 nan 0.000 0.572 18 Y N 7.547 127.952 120.300 0.175 0.000 2.524 18 Y HA 0.393 4.944 4.550 0.001 0.000 0.347 18 Y C -0.598 175.373 175.900 0.119 0.000 1.005 18 Y CA -1.003 57.177 58.100 0.134 0.000 1.025 18 Y CB 1.356 39.870 38.460 0.090 0.000 1.275 18 Y HN 0.397 nan 8.280 nan 0.000 0.460 19 K N 5.212 125.200 120.400 -0.687 0.000 2.358 19 K HA 0.225 4.545 4.320 0.001 0.000 0.260 19 K C -1.199 174.821 176.600 -0.965 0.000 0.956 19 K CA -0.544 55.292 56.287 -0.750 0.000 0.834 19 K CB 0.879 32.983 32.500 -0.661 0.000 1.102 19 K HN 0.968 nan 8.250 nan 0.000 0.431 20 D N 1.749 121.851 120.400 -0.497 0.000 2.447 20 D HA -0.014 4.627 4.640 0.001 0.000 0.265 20 D C 1.106 177.297 176.300 -0.182 0.000 1.250 20 D CA -0.159 53.697 54.000 -0.241 0.000 1.046 20 D CB 0.201 41.078 40.800 0.129 0.000 1.095 20 D HN 0.540 nan 8.370 nan 0.000 0.555 21 T N -2.882 111.645 114.554 -0.046 0.000 2.929 21 T HA -0.129 4.221 4.350 0.001 0.000 0.271 21 T C 0.945 175.610 174.700 -0.059 0.000 1.085 21 T CA 0.855 62.928 62.100 -0.046 0.000 1.125 21 T CB -0.188 68.685 68.868 0.007 0.000 0.874 21 T HN 0.371 nan 8.240 nan 0.000 0.494 22 E N 0.885 121.070 120.200 -0.025 0.000 2.444 22 E HA 0.302 4.653 4.350 0.001 0.000 0.191 22 E C 1.458 177.847 176.600 -0.351 0.000 1.041 22 E CA 0.390 56.750 56.400 -0.066 0.000 0.883 22 E CB 0.094 29.881 29.700 0.145 0.000 1.024 22 E HN 0.718 nan 8.360 nan 0.000 0.470 23 G N 1.032 109.608 108.800 -0.373 0.000 2.132 23 G HA2 -0.289 3.672 3.960 0.001 0.000 0.234 23 G HA3 -0.289 3.672 3.960 0.001 0.000 0.234 23 G C -0.236 174.240 174.900 -0.707 0.000 0.989 23 G CA -0.098 44.689 45.100 -0.521 0.000 0.676 23 G HN 0.206 nan 8.290 nan 0.000 0.522 24 Y N -0.599 119.539 120.300 -0.270 0.000 2.310 24 Y HA 0.615 5.165 4.550 0.001 0.000 0.326 24 Y C 0.400 176.102 175.900 -0.330 0.000 1.151 24 Y CA -0.946 57.030 58.100 -0.206 0.000 1.195 24 Y CB 0.767 39.189 38.460 -0.063 0.000 1.210 24 Y HN 0.146 nan 8.280 nan 0.000 0.483 25 Y N 1.437 121.833 120.300 0.160 0.000 2.404 25 Y HA 0.406 4.957 4.550 0.001 0.000 0.344 25 Y C 0.480 176.476 175.900 0.160 0.000 0.970 25 Y CA -0.404 57.765 58.100 0.115 0.000 1.180 25 Y CB 1.422 39.925 38.460 0.073 0.000 1.138 25 Y HN 0.553 nan 8.280 nan 0.000 0.510 26 T N 4.487 119.246 114.554 0.341 0.000 2.901 26 T HA 0.790 5.141 4.350 0.001 0.000 0.293 26 T C -1.475 173.402 174.700 0.295 0.000 1.084 26 T CA -0.572 61.702 62.100 0.290 0.000 1.008 26 T CB 1.228 70.248 68.868 0.253 0.000 1.170 26 T HN 0.548 nan 8.240 nan 0.000 0.509 27 I N 0.386 121.120 120.570 0.272 0.000 2.984 27 I HA 0.576 4.746 4.170 0.001 0.000 0.303 27 I C 0.538 176.790 176.117 0.226 0.000 1.381 27 I CA 0.545 61.983 61.300 0.230 0.000 0.988 27 I CB 1.678 39.798 38.000 0.200 0.000 1.307 27 I HN 0.926 nan 8.210 nan 0.000 0.460 28 G N 5.157 114.056 108.800 0.165 0.000 2.556 28 G HA2 -0.259 3.702 3.960 0.001 0.000 0.283 28 G HA3 -0.259 3.702 3.960 0.001 0.000 0.283 28 G C -0.031 174.957 174.900 0.146 0.000 1.177 28 G CA 0.258 45.455 45.100 0.162 0.000 0.978 28 G HN 0.749 nan 8.290 nan 0.000 0.554 29 I N 2.851 123.549 120.570 0.213 0.000 2.318 29 I HA 0.423 4.594 4.170 0.001 0.000 0.285 29 I C 1.537 177.846 176.117 0.321 0.000 1.127 29 I CA 0.658 62.079 61.300 0.202 0.000 1.243 29 I CB -0.137 37.971 38.000 0.180 0.000 1.498 29 I HN 1.772 nan 8.210 nan 0.000 0.535 30 G N 3.441 112.382 108.800 0.234 0.000 2.225 30 G HA2 -0.342 3.619 3.960 0.001 0.000 0.267 30 G HA3 -0.342 3.619 3.960 0.001 0.000 0.267 30 G C 0.243 175.274 174.900 0.219 0.000 1.024 30 G CA 0.196 45.422 45.100 0.209 0.000 0.784 30 G HN 0.795 nan 8.290 nan 0.000 0.507 31 H N -0.446 118.730 119.070 0.178 0.000 3.089 31 H HA 0.440 4.996 4.556 0.001 0.000 0.262 31 H C 0.795 176.202 175.328 0.132 0.000 1.160 31 H CA -0.644 55.497 56.048 0.155 0.000 1.482 31 H CB 0.262 30.125 29.762 0.168 0.000 1.511 31 H HN 0.357 nan 8.280 nan 0.000 0.483 32 L N 5.780 126.854 121.223 -0.248 0.000 2.477 32 L HA 0.049 4.390 4.340 0.001 0.000 0.272 32 L C -0.218 176.611 176.870 -0.069 0.000 1.157 32 L CA 0.557 55.334 54.840 -0.106 0.000 0.889 32 L CB 0.202 42.181 42.059 -0.134 0.000 1.158 32 L HN 0.833 nan 8.230 nan 0.000 0.473 33 L N 5.123 126.425 121.223 0.132 0.000 2.362 33 L HA 0.549 4.890 4.340 0.001 0.000 0.204 33 L C 0.583 177.538 176.870 0.142 0.000 1.060 33 L CA 0.575 55.511 54.840 0.160 0.000 0.827 33 L CB -0.146 42.031 42.059 0.197 0.000 1.027 33 L HN 0.808 nan 8.230 nan 0.000 0.474 34 A N -1.455 121.500 122.820 0.225 0.000 2.582 34 A HA 0.701 5.021 4.320 0.001 0.000 0.297 34 A C -0.255 177.529 177.584 0.333 0.000 1.059 34 A CA -0.066 52.113 52.037 0.235 0.000 0.705 34 A CB 0.579 19.680 19.000 0.168 0.000 1.279 34 A HN 0.030 nan 8.150 nan 0.000 0.404 35 A N 1.468 124.426 122.820 0.230 0.000 2.618 35 A HA 0.704 5.025 4.320 0.001 0.000 0.199 35 A C 1.397 178.951 177.584 -0.051 0.000 1.666 35 A CA 0.925 53.001 52.037 0.065 0.000 0.621 35 A CB -1.056 17.990 19.000 0.077 0.000 1.172 35 A HN 2.544 nan 8.150 nan 0.000 0.489 36 A N -2.001 120.785 122.820 -0.056 0.000 2.440 36 A HA 0.581 4.901 4.320 0.001 0.000 0.251 36 A C 1.107 178.753 177.584 0.103 0.000 1.089 36 A CA 0.733 52.753 52.037 -0.028 0.000 0.779 36 A CB -0.573 18.390 19.000 -0.062 0.000 1.022 36 A HN 2.537 nan 8.150 nan 0.000 0.492 37 A N 2.207 125.118 122.820 0.152 0.000 4.853 37 A HA -0.194 4.127 4.320 0.001 0.000 0.299 37 A C 0.568 178.297 177.584 0.243 0.000 2.071 37 A CA 0.887 53.035 52.037 0.185 0.000 0.716 37 A CB -2.069 16.971 19.000 0.066 0.000 1.237 37 A HN 0.889 nan 8.150 nan 0.000 0.351 38 D N 1.227 121.653 120.400 0.044 0.000 2.497 38 D HA 0.192 4.833 4.640 0.001 0.000 0.285 38 D C 1.232 177.335 176.300 -0.328 0.000 1.452 38 D CA 0.802 54.749 54.000 -0.088 0.000 1.132 38 D CB 0.515 41.280 40.800 -0.058 0.000 1.132 38 D HN 0.791 nan 8.370 nan 0.000 0.555 39 L N 4.197 125.222 121.223 -0.329 0.000 2.079 39 L HA -0.180 4.161 4.340 0.001 0.000 0.210 39 L C 1.987 178.678 176.870 -0.299 0.000 1.081 39 L CA 2.134 56.688 54.840 -0.477 0.000 0.752 39 L CB -0.582 41.391 42.059 -0.143 0.000 0.896 39 L HN 0.325 nan 8.230 nan 0.000 0.433 40 A N -0.530 122.189 122.820 -0.170 0.000 1.929 40 A HA 0.060 4.380 4.320 0.001 0.000 0.216 40 A C 2.454 179.971 177.584 -0.112 0.000 1.176 40 A CA 1.518 53.490 52.037 -0.108 0.000 0.628 40 A CB -1.043 17.919 19.000 -0.064 0.000 0.816 40 A HN 0.597 nan 8.150 nan 0.000 0.444 41 A N 0.156 122.896 122.820 -0.132 0.000 1.858 41 A HA 0.155 4.475 4.320 0.001 0.000 0.216 41 A C 2.546 180.053 177.584 -0.127 0.000 1.190 41 A CA 2.180 54.156 52.037 -0.103 0.000 0.617 41 A CB -1.211 17.740 19.000 -0.082 0.000 0.827 41 A HN 1.068 nan 8.150 nan 0.000 0.443 42 A N -0.121 122.547 122.820 -0.253 0.000 1.873 42 A HA -0.246 4.074 4.320 0.001 0.000 0.218 42 A C 2.121 179.629 177.584 -0.126 0.000 1.193 42 A CA 2.122 54.011 52.037 -0.246 0.000 0.629 42 A CB -0.570 18.069 19.000 -0.601 0.000 0.826 42 A HN 0.558 nan 8.150 nan 0.000 0.447 43 K N -0.502 119.816 120.400 -0.136 0.000 2.147 43 K HA -0.058 4.262 4.320 0.001 0.000 0.205 43 K C 2.297 178.876 176.600 -0.034 0.000 1.049 43 K CA 1.003 57.253 56.287 -0.061 0.000 0.936 43 K CB -0.332 32.135 32.500 -0.055 0.000 0.722 43 K HN 0.480 nan 8.250 nan 0.000 0.446 44 A N 1.640 124.435 122.820 -0.043 0.000 1.865 44 A HA -0.172 4.149 4.320 0.001 0.000 0.217 44 A C 2.406 179.987 177.584 -0.006 0.000 1.191 44 A CA 1.982 54.006 52.037 -0.022 0.000 0.623 44 A CB -0.842 18.143 19.000 -0.025 0.000 0.826 44 A HN 0.336 nan 8.150 nan 0.000 0.444 45 A N -0.548 122.271 122.820 -0.002 0.000 1.908 45 A HA -0.090 4.231 4.320 0.001 0.000 0.218 45 A C 2.142 179.748 177.584 0.037 0.000 1.181 45 A CA 1.911 53.963 52.037 0.025 0.000 0.627 45 A CB -0.700 18.325 19.000 0.042 0.000 0.818 45 A HN 0.711 nan 8.150 nan 0.000 0.445 46 L N -0.040 121.204 121.223 0.034 0.000 1.970 46 L HA -0.124 4.216 4.340 0.001 0.000 0.212 46 L C 2.714 179.597 176.870 0.022 0.000 1.071 46 L CA 2.481 57.345 54.840 0.040 0.000 0.751 46 L CB -1.255 40.826 42.059 0.036 0.000 0.889 46 L HN 0.373 nan 8.230 nan 0.000 0.432 47 A N -0.673 122.154 122.820 0.012 0.000 1.948 47 A HA -0.186 4.134 4.320 0.001 0.000 0.220 47 A C 2.405 179.993 177.584 0.007 0.000 1.177 47 A CA 2.296 54.337 52.037 0.007 0.000 0.636 47 A CB -1.151 17.849 19.000 0.002 0.000 0.815 47 A HN 0.648 nan 8.150 nan 0.000 0.449 48 A N -0.511 122.316 122.820 0.011 0.000 1.898 48 A HA 0.309 4.629 4.320 0.001 0.000 0.214 48 A C 2.503 180.094 177.584 0.013 0.000 1.183 48 A CA 1.658 53.702 52.037 0.011 0.000 0.622 48 A CB -1.002 18.006 19.000 0.015 0.000 0.824 48 A HN 1.072 nan 8.150 nan 0.000 0.444 49 A N 0.687 123.519 122.820 0.020 0.000 1.908 49 A HA -0.130 4.191 4.320 0.001 0.000 0.218 49 A C 2.029 179.609 177.584 -0.005 0.000 1.181 49 A CA 1.715 53.761 52.037 0.014 0.000 0.627 49 A CB -0.714 18.301 19.000 0.025 0.000 0.818 49 A HN 1.019 nan 8.150 nan 0.000 0.445 50 I N -4.887 115.679 120.570 -0.007 0.000 3.860 50 I HA 0.439 4.609 4.170 0.001 0.000 0.319 50 I C 1.131 177.243 176.117 -0.009 0.000 1.279 50 I CA 0.645 61.937 61.300 -0.014 0.000 1.220 50 I CB -0.294 37.698 38.000 -0.013 0.000 1.027 50 I HN 0.410 nan 8.210 nan 0.000 0.428 51 G N 2.459 111.257 108.800 -0.003 0.000 2.256 51 G HA2 -0.288 3.672 3.960 0.001 0.000 0.272 51 G HA3 -0.288 3.672 3.960 0.001 0.000 0.272 51 G C -0.021 174.878 174.900 -0.003 0.000 1.076 51 G CA 0.431 45.530 45.100 -0.003 0.000 0.882 51 G HN 0.718 nan 8.290 nan 0.000 0.497 52 R N -1.093 119.406 120.500 -0.001 0.000 2.629 52 R HA 0.297 4.638 4.340 0.001 0.000 0.266 52 R C -0.767 175.534 176.300 0.001 0.000 1.051 52 R CA -0.828 55.271 56.100 -0.001 0.000 0.895 52 R CB 0.676 30.975 30.300 -0.002 0.000 1.246 52 R HN 0.115 nan 8.270 nan 0.000 0.459 53 N N 1.573 120.274 118.700 0.001 0.000 3.050 53 N HA 0.010 4.750 4.740 0.001 0.000 0.289 53 N C -0.232 175.280 175.510 0.003 0.000 1.209 53 N CA 0.065 53.115 53.050 0.001 0.000 1.154 53 N CB 0.699 39.186 38.487 -0.000 0.000 1.444 53 N HN 0.489 nan 8.380 nan 0.000 0.529 54 T N -1.006 113.551 114.554 0.005 0.000 2.766 54 T HA 0.023 4.374 4.350 0.001 0.000 0.295 54 T C 1.132 175.837 174.700 0.008 0.000 1.024 54 T CA -0.577 61.529 62.100 0.008 0.000 1.018 54 T CB 0.720 69.597 68.868 0.014 0.000 1.002 54 T HN 0.444 nan 8.240 nan 0.000 0.532 55 N N -0.139 118.568 118.700 0.011 0.000 2.251 55 N HA 0.230 4.971 4.740 0.001 0.000 0.217 55 N C 1.263 176.785 175.510 0.020 0.000 1.124 55 N CA 0.313 53.370 53.050 0.012 0.000 0.843 55 N CB -0.128 38.366 38.487 0.013 0.000 1.024 55 N HN 1.246 nan 8.380 nan 0.000 0.501 56 G N -0.880 107.934 108.800 0.023 0.000 2.194 56 G HA2 -0.223 3.737 3.960 0.001 0.000 0.236 56 G HA3 -0.223 3.737 3.960 0.001 0.000 0.236 56 G C -0.521 174.409 174.900 0.049 0.000 0.987 56 G CA 0.194 45.316 45.100 0.037 0.000 0.635 56 G HN 0.286 nan 8.290 nan 0.000 0.520 57 V N 2.544 122.481 119.914 0.039 0.000 2.513 57 V HA 0.783 4.903 4.120 0.001 0.000 0.299 57 V C 0.694 176.808 176.094 0.033 0.000 1.035 57 V CA -0.346 61.978 62.300 0.040 0.000 0.889 57 V CB 1.659 33.502 31.823 0.033 0.000 0.988 57 V HN 0.672 nan 8.190 nan 0.000 0.440 58 I N 1.201 121.794 120.570 0.038 0.000 3.264 58 I HA 0.876 5.046 4.170 0.001 0.000 0.309 58 I C 0.286 176.419 176.117 0.027 0.000 1.099 58 I CA -0.618 60.699 61.300 0.030 0.000 0.989 58 I CB 2.451 40.471 38.000 0.034 0.000 1.250 58 I HN 0.637 nan 8.210 nan 0.000 0.478 59 T N -1.476 113.089 114.554 0.018 0.000 2.912 59 T HA 0.295 4.646 4.350 0.001 0.000 0.280 59 T C 0.758 175.472 174.700 0.023 0.000 0.989 59 T CA -0.712 61.397 62.100 0.014 0.000 0.995 59 T CB 1.699 70.566 68.868 -0.001 0.000 1.077 59 T HN 0.782 nan 8.240 nan 0.000 0.531 60 K N 0.178 120.594 120.400 0.027 0.000 2.147 60 K HA -0.146 4.174 4.320 0.001 0.000 0.205 60 K C 1.232 177.818 176.600 -0.023 0.000 1.049 60 K CA 1.482 57.803 56.287 0.057 0.000 0.936 60 K CB -0.395 32.146 32.500 0.068 0.000 0.722 60 K HN 0.618 nan 8.250 nan 0.000 0.446 61 D N 0.803 121.169 120.400 -0.056 0.000 2.144 61 D HA -0.126 4.515 4.640 0.001 0.000 0.200 61 D C 1.720 177.960 176.300 -0.099 0.000 0.978 61 D CA 1.002 54.934 54.000 -0.113 0.000 0.833 61 D CB 0.065 40.813 40.800 -0.087 0.000 0.961 61 D HN 0.394 nan 8.370 nan 0.000 0.470 62 E N 1.042 121.215 120.200 -0.045 0.000 2.051 62 E HA -0.133 4.218 4.350 0.001 0.000 0.192 62 E C 2.165 178.756 176.600 -0.016 0.000 0.991 62 E CA 1.021 57.403 56.400 -0.030 0.000 0.799 62 E CB -0.056 29.637 29.700 -0.011 0.000 0.748 62 E HN 0.163 nan 8.360 nan 0.000 0.449 63 A N 1.319 124.158 122.820 0.031 0.000 1.940 63 A HA -0.280 4.041 4.320 0.001 0.000 0.219 63 A C 2.050 179.720 177.584 0.143 0.000 1.176 63 A CA 1.729 53.839 52.037 0.122 0.000 0.631 63 A CB -0.484 18.652 19.000 0.228 0.000 0.814 63 A HN 0.254 nan 8.150 nan 0.000 0.446 64 E N 0.019 120.143 120.200 -0.126 0.000 2.153 64 E HA -0.248 4.103 4.350 0.001 0.000 0.194 64 E C 2.018 178.546 176.600 -0.120 0.000 0.988 64 E CA 1.525 57.624 56.400 -0.501 0.000 0.811 64 E CB -0.112 29.069 29.700 -0.865 0.000 0.746 64 E HN 0.752 nan 8.360 nan 0.000 0.466 65 K N 0.508 120.860 120.400 -0.080 0.000 2.025 65 K HA -0.152 4.169 4.320 0.001 0.000 0.207 65 K C 2.082 178.687 176.600 0.008 0.000 1.049 65 K CA 1.386 57.653 56.287 -0.033 0.000 0.933 65 K CB -0.287 32.185 32.500 -0.046 0.000 0.714 65 K HN 0.132 nan 8.250 nan 0.000 0.438 66 L N 0.330 121.539 121.223 -0.023 0.000 2.079 66 L HA -0.117 4.223 4.340 0.001 0.000 0.210 66 L C 2.588 179.498 176.870 0.067 0.000 1.081 66 L CA 1.334 56.092 54.840 -0.136 0.000 0.752 66 L CB -0.596 41.156 42.059 -0.513 0.000 0.896 66 L HN 0.211 nan 8.230 nan 0.000 0.433 67 F N 1.137 121.131 119.950 0.073 0.000 2.102 67 F HA -0.216 4.311 4.527 0.001 0.000 0.298 67 F C 2.436 178.343 175.800 0.177 0.000 1.105 67 F CA 1.640 59.767 58.000 0.212 0.000 1.239 67 F CB -0.336 38.865 39.000 0.335 0.000 0.991 67 F HN 0.097 nan 8.300 nan 0.000 0.474 68 N N 0.281 119.088 118.700 0.178 0.000 2.223 68 N HA -0.197 4.544 4.740 0.001 0.000 0.185 68 N C 1.809 177.307 175.510 -0.022 0.000 1.016 68 N CA 1.360 54.435 53.050 0.042 0.000 0.863 68 N CB -0.328 38.209 38.487 0.085 0.000 0.983 68 N HN 0.575 nan 8.380 nan 0.000 0.429 69 Q N 0.541 120.349 119.800 0.014 0.000 2.079 69 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 69 Q C 1.066 177.077 176.000 0.019 0.000 0.974 69 Q CA 1.051 56.868 55.803 0.025 0.000 0.840 69 Q CB 0.096 28.870 28.738 0.061 0.000 0.898 69 Q HN 0.293 nan 8.270 nan 0.000 0.430 70 D N -0.239 120.182 120.400 0.034 0.000 2.144 70 D HA -0.112 4.529 4.640 0.001 0.000 0.200 70 D C 1.905 178.192 176.300 -0.022 0.000 0.978 70 D CA 0.755 54.774 54.000 0.032 0.000 0.833 70 D CB -0.048 40.844 40.800 0.154 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.470 71 V N 1.415 121.246 119.914 -0.139 0.000 2.407 71 V HA -0.201 3.919 4.120 0.001 0.000 0.248 71 V C 1.812 177.897 176.094 -0.015 0.000 1.055 71 V CA 1.569 63.822 62.300 -0.079 0.000 1.049 71 V CB -0.315 31.363 31.823 -0.241 0.000 0.662 71 V HN 0.041 nan 8.190 nan 0.000 0.455 72 D N 0.477 120.861 120.400 -0.027 0.000 2.097 72 D HA -0.091 4.550 4.640 0.001 0.000 0.197 72 D C 2.288 178.569 176.300 -0.032 0.000 0.984 72 D CA 1.613 55.604 54.000 -0.015 0.000 0.826 72 D CB -0.485 40.312 40.800 -0.005 0.000 0.973 72 D HN 0.381 nan 8.370 nan 0.000 0.460 73 A N 1.158 123.956 122.820 -0.037 0.000 1.903 73 A HA -0.211 4.110 4.320 0.001 0.000 0.219 73 A C 2.319 179.854 177.584 -0.081 0.000 1.191 73 A CA 2.881 54.886 52.037 -0.055 0.000 0.638 73 A CB -0.982 17.983 19.000 -0.057 0.000 0.823 73 A HN 0.261 nan 8.150 nan 0.000 0.451 74 A N -1.001 121.764 122.820 -0.092 0.000 1.933 74 A HA 0.020 4.341 4.320 0.001 0.000 0.218 74 A C 2.200 179.725 177.584 -0.099 0.000 1.175 74 A CA 1.800 53.774 52.037 -0.105 0.000 0.628 74 A CB -0.798 18.161 19.000 -0.068 0.000 0.814 74 A HN 0.456 nan 8.150 nan 0.000 0.444 75 V N -0.265 119.592 119.914 -0.094 0.000 2.548 75 V HA -0.191 3.929 4.120 0.001 0.000 0.249 75 V C 2.563 178.541 176.094 -0.194 0.000 1.055 75 V CA 1.821 64.006 62.300 -0.193 0.000 1.065 75 V CB -0.769 30.972 31.823 -0.137 0.000 0.681 75 V HN 0.506 nan 8.190 nan 0.000 0.462 76 R N 0.317 120.748 120.500 -0.114 0.000 2.070 76 R HA -0.123 4.218 4.340 0.001 0.000 0.233 76 R C 2.517 178.758 176.300 -0.099 0.000 1.137 76 R CA 1.671 57.716 56.100 -0.091 0.000 0.945 76 R CB -0.979 29.285 30.300 -0.060 0.000 0.845 76 R HN 0.563 nan 8.270 nan 0.000 0.430 77 G N 1.126 109.868 108.800 -0.096 0.000 2.442 77 G HA2 -0.245 3.715 3.960 0.001 0.000 0.219 77 G HA3 -0.245 3.715 3.960 0.001 0.000 0.219 77 G C 1.460 176.301 174.900 -0.098 0.000 1.141 77 G CA 0.647 45.695 45.100 -0.086 0.000 0.763 77 G HN 0.194 nan 8.290 nan 0.000 0.554 78 I N 0.276 120.760 120.570 -0.143 0.000 2.286 78 I HA -0.148 4.023 4.170 0.001 0.000 0.248 78 I C 2.654 178.683 176.117 -0.147 0.000 1.115 78 I CA 0.748 61.948 61.300 -0.166 0.000 1.392 78 I CB -0.111 37.696 38.000 -0.322 0.000 1.065 78 I HN 0.167 nan 8.210 nan 0.000 0.418 79 L N 0.006 121.129 121.223 -0.166 0.000 2.072 79 L HA -0.131 4.209 4.340 0.001 0.000 0.205 79 L C 2.237 179.077 176.870 -0.051 0.000 1.079 79 L CA 1.159 55.939 54.840 -0.100 0.000 0.752 79 L CB -0.532 41.470 42.059 -0.095 0.000 0.906 79 L HN 0.147 nan 8.230 nan 0.000 0.436 80 R N 0.080 120.548 120.500 -0.053 0.000 2.346 80 R HA 0.006 4.347 4.340 0.001 0.000 0.199 80 R C 0.433 176.716 176.300 -0.028 0.000 1.015 80 R CA -0.034 56.045 56.100 -0.034 0.000 1.058 80 R CB -0.489 29.791 30.300 -0.034 0.000 0.921 80 R HN 0.242 nan 8.270 nan 0.000 0.475 81 N N 0.336 119.018 118.700 -0.030 0.000 2.408 81 N HA 0.168 4.909 4.740 0.001 0.000 0.280 81 N C 0.203 175.711 175.510 -0.003 0.000 1.002 81 N CA -0.066 52.973 53.050 -0.018 0.000 0.907 81 N CB 1.786 40.261 38.487 -0.021 0.000 1.161 81 N HN 0.008 nan 8.380 nan 0.000 0.488 82 A N 4.191 127.012 122.820 0.001 0.000 1.968 82 A HA -0.102 4.219 4.320 0.001 0.000 0.217 82 A C 1.634 179.228 177.584 0.015 0.000 1.169 82 A CA 1.264 53.305 52.037 0.008 0.000 0.638 82 A CB -0.049 18.953 19.000 0.004 0.000 0.812 82 A HN 0.788 nan 8.150 nan 0.000 0.446 83 K N -0.230 120.180 120.400 0.016 0.000 2.243 83 K HA 0.240 4.561 4.320 0.001 0.000 0.201 83 K C 1.450 178.072 176.600 0.037 0.000 1.051 83 K CA 0.765 57.066 56.287 0.024 0.000 0.970 83 K CB -0.171 32.342 32.500 0.022 0.000 0.755 83 K HN 0.410 nan 8.250 nan 0.000 0.465 84 L N 0.960 122.205 121.223 0.037 0.000 2.221 84 L HA 0.086 4.427 4.340 0.001 0.000 0.202 84 L C 2.529 179.451 176.870 0.086 0.000 1.074 84 L CA 0.529 55.404 54.840 0.058 0.000 0.795 84 L CB -0.285 41.800 42.059 0.043 0.000 0.960 84 L HN 0.080 nan 8.230 nan 0.000 0.458 85 K N 0.977 121.413 120.400 0.059 0.000 2.034 85 K HA -0.199 4.122 4.320 0.001 0.000 0.214 85 K C -0.620 176.056 176.600 0.126 0.000 1.051 85 K CA 2.076 58.414 56.287 0.085 0.000 0.931 85 K CB -0.897 31.630 32.500 0.045 0.000 0.715 85 K HN 0.160 nan 8.250 nan 0.000 0.446 86 P HA -0.110 nan 4.420 nan 0.000 0.220 86 P C 1.402 178.755 177.300 0.089 0.000 1.148 86 P CA 0.984 64.130 63.100 0.076 0.000 0.803 86 P CB 0.006 31.734 31.700 0.046 0.000 0.782 87 V N -1.047 118.930 119.914 0.105 0.000 2.323 87 V HA -0.239 3.882 4.120 0.001 0.000 0.244 87 V C 2.517 178.693 176.094 0.138 0.000 1.041 87 V CA 1.553 63.916 62.300 0.104 0.000 1.025 87 V CB -1.535 30.344 31.823 0.093 0.000 0.656 87 V HN -0.026 nan 8.190 nan 0.000 0.451 88 Y N 1.629 121.965 120.300 0.059 0.000 2.030 88 Y HA -0.315 4.236 4.550 0.001 0.000 0.274 88 Y C 2.487 178.424 175.900 0.062 0.000 1.153 88 Y CA 2.283 60.424 58.100 0.067 0.000 1.115 88 Y CB -0.527 37.968 38.460 0.057 0.000 0.969 88 Y HN 0.267 nan 8.280 nan 0.000 0.488 89 D N -0.677 119.850 120.400 0.211 0.000 2.203 89 D HA -0.195 4.446 4.640 0.001 0.000 0.199 89 D C 2.279 178.594 176.300 0.025 0.000 0.997 89 D CA 1.783 55.850 54.000 0.110 0.000 0.863 89 D CB -0.423 40.452 40.800 0.124 0.000 0.928 89 D HN 0.474 nan 8.370 nan 0.000 0.458 90 S N -1.064 114.657 115.700 0.035 0.000 2.548 90 S HA 0.096 4.566 4.470 0.001 0.000 0.215 90 S C 0.919 175.543 174.600 0.040 0.000 0.976 90 S CA -0.391 57.829 58.200 0.035 0.000 0.908 90 S CB 0.179 63.408 63.200 0.049 0.000 0.781 90 S HN 0.062 nan 8.310 nan 0.000 0.519 91 L N 2.438 123.657 121.223 -0.006 0.000 2.439 91 L HA 0.413 4.754 4.340 0.001 0.000 0.259 91 L C 0.162 176.986 176.870 -0.076 0.000 1.129 91 L CA -0.804 54.038 54.840 0.003 0.000 0.803 91 L CB 0.693 42.733 42.059 -0.033 0.000 1.161 91 L HN 0.390 nan 8.230 nan 0.000 0.462 92 D N 0.151 120.511 120.400 -0.067 0.000 2.354 92 D HA 0.280 4.921 4.640 0.001 0.000 0.247 92 D C 0.777 176.989 176.300 -0.148 0.000 1.138 92 D CA -0.146 53.796 54.000 -0.097 0.000 0.958 92 D CB 1.169 41.909 40.800 -0.100 0.000 1.144 92 D HN 0.535 nan 8.370 nan 0.000 0.458 93 A N 0.772 123.519 122.820 -0.122 0.000 1.917 93 A HA -0.162 4.158 4.320 0.001 0.000 0.219 93 A C 2.119 179.610 177.584 -0.156 0.000 1.182 93 A CA 1.773 53.748 52.037 -0.104 0.000 0.633 93 A CB -1.053 17.929 19.000 -0.030 0.000 0.819 93 A HN 0.448 nan 8.150 nan 0.000 0.448 94 V N -0.129 119.626 119.914 -0.264 0.000 2.270 94 V HA -0.244 3.877 4.120 0.001 0.000 0.245 94 V C 2.561 178.389 176.094 -0.444 0.000 1.043 94 V CA 2.122 64.108 62.300 -0.523 0.000 1.014 94 V CB -0.818 30.557 31.823 -0.748 0.000 0.645 94 V HN 0.527 nan 8.190 nan 0.000 0.447 95 R N -0.176 120.130 120.500 -0.322 0.000 2.159 95 R HA -0.136 4.204 4.340 0.001 0.000 0.237 95 R C 2.432 178.703 176.300 -0.048 0.000 1.131 95 R CA 1.246 57.236 56.100 -0.184 0.000 0.982 95 R CB -0.321 29.901 30.300 -0.129 0.000 0.868 95 R HN 0.514 nan 8.270 nan 0.000 0.453 96 R N 0.017 120.462 120.500 -0.092 0.000 2.153 96 R HA 0.030 4.370 4.340 0.001 0.000 0.218 96 R C 2.282 178.614 176.300 0.052 0.000 1.072 96 R CA 0.874 56.967 56.100 -0.012 0.000 0.990 96 R CB -0.187 30.018 30.300 -0.159 0.000 0.889 96 R HN 0.167 nan 8.270 nan 0.000 0.452 97 A N 1.669 124.462 122.820 -0.045 0.000 1.908 97 A HA -0.187 4.134 4.320 0.001 0.000 0.218 97 A C 2.398 179.949 177.584 -0.056 0.000 1.181 97 A CA 1.887 53.924 52.037 -0.000 0.000 0.627 97 A CB -0.633 18.357 19.000 -0.016 0.000 0.818 97 A HN 0.382 nan 8.150 nan 0.000 0.445 98 A N -0.775 121.911 122.820 -0.224 0.000 1.902 98 A HA -0.036 4.285 4.320 0.001 0.000 0.217 98 A C 2.168 179.617 177.584 -0.225 0.000 1.181 98 A CA 1.707 53.486 52.037 -0.430 0.000 0.623 98 A CB -0.623 17.704 19.000 -1.123 0.000 0.818 98 A HN 0.600 nan 8.150 nan 0.000 0.443 99 L N -0.157 121.102 121.223 0.061 0.000 2.017 99 L HA -0.131 4.210 4.340 0.001 0.000 0.208 99 L C 2.322 179.316 176.870 0.208 0.000 1.073 99 L CA 1.794 56.815 54.840 0.303 0.000 0.745 99 L CB -0.331 41.961 42.059 0.388 0.000 0.894 99 L HN 0.442 nan 8.230 nan 0.000 0.432 100 I N -0.280 120.414 120.570 0.206 0.000 2.208 100 I HA -0.330 3.841 4.170 0.001 0.000 0.245 100 I C 2.377 178.658 176.117 0.272 0.000 1.097 100 I CA 1.414 62.859 61.300 0.242 0.000 1.363 100 I CB -0.600 37.532 38.000 0.220 0.000 1.051 100 I HN 0.465 nan 8.210 nan 0.000 0.413 101 N N 1.422 120.196 118.700 0.123 0.000 2.069 101 N HA -0.218 4.523 4.740 0.001 0.000 0.191 101 N C 1.942 177.562 175.510 0.184 0.000 1.031 101 N CA 1.918 55.025 53.050 0.095 0.000 0.852 101 N CB -0.172 38.333 38.487 0.030 0.000 1.018 101 N HN 0.272 nan 8.380 nan 0.000 0.423 102 M N -0.068 119.597 119.600 0.108 0.000 2.080 102 M HA -0.153 4.328 4.480 0.001 0.000 0.260 102 M C 2.254 178.580 176.300 0.043 0.000 1.068 102 M CA 1.235 56.534 55.300 -0.001 0.000 1.109 102 M CB -0.284 32.231 32.600 -0.142 0.000 1.342 102 M HN -0.039 nan 8.290 nan 0.000 0.405 103 V N -0.311 119.669 119.914 0.111 0.000 2.332 103 V HA -0.274 3.847 4.120 0.001 0.000 0.248 103 V C 2.062 178.210 176.094 0.090 0.000 1.055 103 V CA 1.887 64.239 62.300 0.086 0.000 1.038 103 V CB -0.715 31.165 31.823 0.094 0.000 0.651 103 V HN 0.302 nan 8.190 nan 0.000 0.450 104 F N -0.072 119.887 119.950 0.015 0.000 2.269 104 F HA -0.161 4.367 4.527 0.001 0.000 0.301 104 F C 2.498 178.316 175.800 0.030 0.000 1.082 104 F CA 1.957 59.973 58.000 0.026 0.000 1.360 104 F CB -0.164 38.874 39.000 0.063 0.000 1.041 104 F HN 0.183 nan 8.300 nan 0.000 0.512 105 Q N 0.048 119.982 119.800 0.224 0.000 2.134 105 Q HA -0.100 4.241 4.340 0.001 0.000 0.195 105 Q C 1.895 177.940 176.000 0.075 0.000 0.958 105 Q CA 1.415 57.313 55.803 0.158 0.000 0.840 105 Q CB 0.066 28.919 28.738 0.192 0.000 0.918 105 Q HN 0.480 nan 8.270 nan 0.000 0.467 106 M N -2.116 117.501 119.600 0.027 0.000 2.306 106 M HA 0.405 4.886 4.480 0.001 0.000 0.292 106 M C 0.364 176.660 176.300 -0.008 0.000 1.018 106 M CA 0.532 55.836 55.300 0.007 0.000 1.007 106 M CB 1.400 33.997 32.600 -0.006 0.000 1.510 106 M HN 0.125 nan 8.290 nan 0.000 0.537 107 G N 2.165 110.948 108.800 -0.028 0.000 2.758 107 G HA2 -0.209 3.752 3.960 0.001 0.000 0.686 107 G HA3 -0.209 3.752 3.960 0.001 0.000 0.686 107 G C -0.124 174.761 174.900 -0.026 0.000 1.389 107 G CA -0.039 45.032 45.100 -0.049 0.000 0.845 107 G HN 0.641 nan 8.290 nan 0.000 0.572 108 E N -0.214 119.965 120.200 -0.035 0.000 2.110 108 E HA -0.136 4.214 4.350 0.001 0.000 0.193 108 E C 2.622 179.224 176.600 0.002 0.000 0.988 108 E CA 1.902 58.294 56.400 -0.015 0.000 0.804 108 E CB -0.347 29.337 29.700 -0.028 0.000 0.745 108 E HN 0.711 nan 8.360 nan 0.000 0.458 109 T N 0.399 114.946 114.554 -0.010 0.000 2.708 109 T HA -0.128 4.223 4.350 0.001 0.000 0.266 109 T C 2.197 176.896 174.700 -0.002 0.000 1.037 109 T CA 1.073 63.168 62.100 -0.009 0.000 1.146 109 T CB -1.021 67.836 68.868 -0.020 0.000 0.865 109 T HN 0.342 nan 8.240 nan 0.000 0.435 110 G N 1.394 110.195 108.800 0.001 0.000 2.476 110 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 110 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 110 G C 1.683 176.638 174.900 0.093 0.000 1.164 110 G CA 1.143 46.251 45.100 0.013 0.000 0.768 110 G HN 0.473 nan 8.290 nan 0.000 0.560 111 V N 1.582 121.569 119.914 0.121 0.000 2.307 111 V HA -0.078 4.043 4.120 0.001 0.000 0.245 111 V C 3.334 179.572 176.094 0.239 0.000 1.045 111 V CA 1.824 64.253 62.300 0.215 0.000 1.024 111 V CB -1.026 30.846 31.823 0.080 0.000 0.651 111 V HN 0.480 nan 8.190 nan 0.000 0.449 112 A N 0.797 123.681 122.820 0.106 0.000 2.042 112 A HA -0.205 4.116 4.320 0.001 0.000 0.222 112 A C 2.286 179.904 177.584 0.057 0.000 1.167 112 A CA 2.025 54.103 52.037 0.069 0.000 0.649 112 A CB -1.127 17.889 19.000 0.028 0.000 0.809 112 A HN 0.592 nan 8.150 nan 0.000 0.457 113 G N -1.930 106.879 108.800 0.014 0.000 2.598 113 G HA2 0.081 4.041 3.960 0.001 0.000 0.215 113 G HA3 0.081 4.041 3.960 0.001 0.000 0.215 113 G C 0.477 175.301 174.900 -0.127 0.000 1.131 113 G CA 0.153 45.193 45.100 -0.100 0.000 0.785 113 G HN 0.433 nan 8.290 nan 0.000 0.539 114 F N 1.928 121.867 119.950 -0.019 0.000 2.733 114 F HA 0.251 4.779 4.527 0.001 0.000 0.344 114 F C 1.973 177.766 175.800 -0.011 0.000 1.179 114 F CA -0.329 57.666 58.000 -0.008 0.000 1.316 114 F CB -0.399 38.594 39.000 -0.012 0.000 1.577 114 F HN -0.106 nan 8.300 nan 0.000 0.591 115 T N -0.096 114.521 114.554 0.105 0.000 2.620 115 T HA -0.325 4.026 4.350 0.001 0.000 0.267 115 T C 1.967 176.701 174.700 0.057 0.000 1.044 115 T CA 2.280 64.416 62.100 0.059 0.000 1.161 115 T CB -0.261 68.620 68.868 0.022 0.000 0.862 115 T HN 0.537 nan 8.240 nan 0.000 0.438 116 N N 0.169 118.908 118.700 0.065 0.000 2.106 116 N HA -0.051 4.689 4.740 0.001 0.000 0.188 116 N C 2.264 177.804 175.510 0.050 0.000 1.029 116 N CA 1.181 54.260 53.050 0.048 0.000 0.848 116 N CB -0.150 38.364 38.487 0.044 0.000 1.007 116 N HN 0.212 nan 8.380 nan 0.000 0.423 117 S N 1.415 117.173 115.700 0.097 0.000 2.370 117 S HA -0.068 4.403 4.470 0.001 0.000 0.226 117 S C 2.068 176.660 174.600 -0.013 0.000 1.033 117 S CA 0.846 59.080 58.200 0.057 0.000 1.011 117 S CB -0.315 62.952 63.200 0.110 0.000 0.852 117 S HN 0.233 nan 8.310 nan 0.000 0.457 118 L N 0.529 121.761 121.223 0.016 0.000 2.042 118 L HA -0.153 4.187 4.340 0.001 0.000 0.210 118 L C 2.737 179.592 176.870 -0.025 0.000 1.076 118 L CA 1.326 56.155 54.840 -0.018 0.000 0.749 118 L CB -0.425 41.652 42.059 0.030 0.000 0.893 118 L HN 0.211 nan 8.230 nan 0.000 0.432 119 R N -0.247 120.246 120.500 -0.012 0.000 2.080 119 R HA -0.184 4.157 4.340 0.001 0.000 0.236 119 R C 2.412 178.675 176.300 -0.063 0.000 1.137 119 R CA 1.855 57.938 56.100 -0.028 0.000 0.943 119 R CB -0.288 30.000 30.300 -0.019 0.000 0.846 119 R HN 0.257 nan 8.270 nan 0.000 0.431 120 M N 0.129 119.690 119.600 -0.065 0.000 2.082 120 M HA -0.251 4.230 4.480 0.001 0.000 0.258 120 M C 2.270 178.461 176.300 -0.183 0.000 1.069 120 M CA 1.725 56.958 55.300 -0.111 0.000 1.102 120 M CB -0.549 32.008 32.600 -0.071 0.000 1.336 120 M HN 0.196 nan 8.290 nan 0.000 0.404 121 L N -0.024 121.137 121.223 -0.103 0.000 2.012 121 L HA -0.273 4.067 4.340 0.001 0.000 0.210 121 L C 2.748 179.578 176.870 -0.066 0.000 1.073 121 L CA 1.863 56.698 54.840 -0.009 0.000 0.748 121 L CB -0.728 41.304 42.059 -0.045 0.000 0.891 121 L HN 0.468 nan 8.230 nan 0.000 0.431 122 Q N 0.140 119.903 119.800 -0.062 0.000 2.224 122 Q HA -0.190 4.151 4.340 0.001 0.000 0.203 122 Q C 1.550 177.473 176.000 -0.128 0.000 0.970 122 Q CA 1.091 56.865 55.803 -0.049 0.000 0.865 122 Q CB 0.141 28.868 28.738 -0.019 0.000 0.922 122 Q HN 0.579 nan 8.270 nan 0.000 0.445 123 Q N -0.011 119.676 119.800 -0.189 0.000 2.212 123 Q HA 0.125 4.465 4.340 0.001 0.000 0.213 123 Q C -0.530 175.234 176.000 -0.393 0.000 0.874 123 Q CA 0.052 55.724 55.803 -0.218 0.000 0.965 123 Q CB 0.385 29.032 28.738 -0.152 0.000 1.074 123 Q HN 0.155 nan 8.270 nan 0.000 0.473 124 K N 0.912 120.919 120.400 -0.655 0.000 3.069 124 K HA -0.181 4.139 4.320 0.001 0.000 0.267 124 K C -0.656 175.107 176.600 -1.395 0.000 1.082 124 K CA 0.605 56.033 56.287 -1.431 0.000 0.782 124 K CB -1.315 30.668 32.500 -0.862 0.000 1.230 124 K HN 0.342 nan 8.250 nan 0.000 0.488 125 R N -0.059 119.967 120.500 -0.790 0.000 3.570 125 R HA 0.133 4.474 4.340 0.001 0.000 0.233 125 R C 0.491 176.690 176.300 -0.168 0.000 1.492 125 R CA -0.289 55.559 56.100 -0.419 0.000 1.504 125 R CB -0.232 29.936 30.300 -0.220 0.000 1.314 125 R HN 0.344 nan 8.270 nan 0.000 0.687 126 W N 0.626 121.915 121.300 -0.018 0.000 2.338 126 W HA -0.206 4.454 4.660 0.001 0.000 0.304 126 W C 1.180 177.705 176.519 0.010 0.000 1.212 126 W CA 0.441 57.785 57.345 -0.002 0.000 1.264 126 W CB 0.010 29.479 29.460 0.015 0.000 1.142 126 W HN 0.385 nan 8.180 nan 0.000 0.512 127 D N 0.195 120.727 120.400 0.219 0.000 2.194 127 D HA -0.104 4.537 4.640 0.001 0.000 0.204 127 D C 1.602 177.955 176.300 0.088 0.000 0.964 127 D CA 1.127 55.207 54.000 0.135 0.000 0.846 127 D CB -0.313 40.540 40.800 0.088 0.000 0.962 127 D HN 0.283 nan 8.370 nan 0.000 0.490 128 E N 1.541 121.775 120.200 0.058 0.000 2.012 128 E HA -0.171 4.179 4.350 0.001 0.000 0.197 128 E C 2.206 178.834 176.600 0.046 0.000 1.007 128 E CA 1.437 57.854 56.400 0.028 0.000 0.816 128 E CB -0.182 29.511 29.700 -0.011 0.000 0.762 128 E HN 0.172 nan 8.360 nan 0.000 0.451 129 A N 0.962 123.816 122.820 0.057 0.000 1.903 129 A HA -0.265 4.055 4.320 0.001 0.000 0.219 129 A C 2.389 180.030 177.584 0.095 0.000 1.191 129 A CA 2.399 54.472 52.037 0.061 0.000 0.638 129 A CB -1.140 17.902 19.000 0.070 0.000 0.823 129 A HN 0.351 nan 8.150 nan 0.000 0.451 130 A N -1.007 121.890 122.820 0.129 0.000 1.940 130 A HA 0.004 4.324 4.320 0.001 0.000 0.219 130 A C 2.234 179.862 177.584 0.073 0.000 1.176 130 A CA 1.889 54.006 52.037 0.133 0.000 0.631 130 A CB -0.797 18.288 19.000 0.141 0.000 0.814 130 A HN 0.440 nan 8.150 nan 0.000 0.446 131 V N 0.454 120.398 119.914 0.050 0.000 2.488 131 V HA -0.208 3.912 4.120 0.001 0.000 0.246 131 V C 2.332 178.434 176.094 0.013 0.000 1.046 131 V CA 1.799 64.105 62.300 0.009 0.000 1.053 131 V CB -0.917 30.911 31.823 0.007 0.000 0.679 131 V HN 0.703 nan 8.190 nan 0.000 0.458 132 N N 0.315 119.044 118.700 0.048 0.000 2.025 132 N HA -0.188 4.552 4.740 0.001 0.000 0.194 132 N C 1.938 177.518 175.510 0.116 0.000 1.044 132 N CA 1.684 54.778 53.050 0.072 0.000 0.851 132 N CB -0.114 38.424 38.487 0.085 0.000 1.036 132 N HN 0.361 nan 8.380 nan 0.000 0.422 133 L N 0.797 122.110 121.223 0.151 0.000 2.079 133 L HA -0.159 4.182 4.340 0.001 0.000 0.210 133 L C 2.514 179.489 176.870 0.175 0.000 1.081 133 L CA 1.169 56.159 54.840 0.250 0.000 0.752 133 L CB -0.432 41.805 42.059 0.297 0.000 0.896 133 L HN 0.246 nan 8.230 nan 0.000 0.433 134 A N -0.261 122.540 122.820 -0.032 0.000 2.121 134 A HA -0.160 4.160 4.320 0.001 0.000 0.218 134 A C 1.873 179.243 177.584 -0.357 0.000 1.154 134 A CA 1.126 52.914 52.037 -0.415 0.000 0.679 134 A CB -0.309 18.322 19.000 -0.615 0.000 0.795 134 A HN 0.288 nan 8.150 nan 0.000 0.458 135 K N 1.038 121.383 120.400 -0.092 0.000 2.665 135 K HA 0.084 4.405 4.320 0.001 0.000 0.214 135 K C 0.331 176.985 176.600 0.090 0.000 1.032 135 K CA 0.359 56.632 56.287 -0.024 0.000 1.198 135 K CB 0.019 32.525 32.500 0.011 0.000 0.941 135 K HN 0.572 nan 8.250 nan 0.000 0.491 136 S N -1.225 114.585 115.700 0.185 0.000 2.718 136 S HA 0.336 4.807 4.470 0.001 0.000 0.300 136 S C 0.907 175.691 174.600 0.306 0.000 1.117 136 S CA -0.977 57.408 58.200 0.307 0.000 1.002 136 S CB 1.897 65.434 63.200 0.563 0.000 1.092 136 S HN 0.120 nan 8.310 nan 0.000 0.542 137 R N -0.639 120.031 120.500 0.282 0.000 2.096 137 R HA -0.068 4.273 4.340 0.001 0.000 0.235 137 R C 1.944 178.436 176.300 0.321 0.000 1.127 137 R CA 1.695 57.939 56.100 0.240 0.000 0.968 137 R CB -0.443 29.964 30.300 0.180 0.000 0.861 137 R HN 0.843 nan 8.270 nan 0.000 0.440 138 W N 0.948 122.387 121.300 0.231 0.000 2.317 138 W HA -0.295 4.365 4.660 0.001 0.000 0.318 138 W C 1.891 178.523 176.519 0.188 0.000 1.227 138 W CA 1.262 58.743 57.345 0.226 0.000 1.269 138 W CB -0.998 28.664 29.460 0.337 0.000 1.155 138 W HN 0.086 nan 8.180 nan 0.000 0.484 139 Y N 1.592 121.858 120.300 -0.058 0.000 2.207 139 Y HA -0.283 4.267 4.550 0.001 0.000 0.287 139 Y C 2.640 178.447 175.900 -0.156 0.000 1.156 139 Y CA 2.617 60.525 58.100 -0.321 0.000 1.182 139 Y CB -0.981 37.370 38.460 -0.181 0.000 0.979 139 Y HN 0.097 nan 8.280 nan 0.000 0.521 140 N N -0.208 118.593 118.700 0.169 0.000 2.216 140 N HA -0.177 4.563 4.740 0.001 0.000 0.183 140 N C 1.605 177.120 175.510 0.009 0.000 1.017 140 N CA 1.367 54.481 53.050 0.108 0.000 0.861 140 N CB -0.021 38.547 38.487 0.135 0.000 0.986 140 N HN 0.589 nan 8.380 nan 0.000 0.428 141 Q N -0.775 119.041 119.800 0.027 0.000 2.137 141 Q HA -0.028 4.312 4.340 0.001 0.000 0.198 141 Q C 0.298 176.279 176.000 -0.031 0.000 0.960 141 Q CA 1.199 57.017 55.803 0.025 0.000 0.847 141 Q CB 0.301 29.099 28.738 0.102 0.000 0.915 141 Q HN 0.322 nan 8.270 nan 0.000 0.448 142 T N -2.695 111.791 114.554 -0.113 0.000 3.542 142 T HA 0.255 4.606 4.350 0.001 0.000 0.276 142 T C -2.550 171.899 174.700 -0.419 0.000 1.412 142 T CA -1.538 60.462 62.100 -0.166 0.000 1.664 142 T CB 1.076 69.930 68.868 -0.024 0.000 0.863 142 T HN -0.103 nan 8.240 nan 0.000 0.661 143 P HA -0.058 nan 4.420 nan 0.000 0.217 143 P C 1.326 178.227 177.300 -0.666 0.000 1.150 143 P CA 0.971 63.569 63.100 -0.837 0.000 0.832 143 P CB 0.195 31.555 31.700 -0.566 0.000 0.787 144 N N -0.178 118.297 118.700 -0.375 0.000 2.171 144 N HA -0.121 4.620 4.740 0.001 0.000 0.184 144 N C 2.056 177.415 175.510 -0.252 0.000 1.021 144 N CA 0.829 53.718 53.050 -0.269 0.000 0.854 144 N CB -0.339 38.043 38.487 -0.175 0.000 0.994 144 N HN 0.188 nan 8.380 nan 0.000 0.426 145 R N 1.186 121.557 120.500 -0.216 0.000 2.073 145 R HA 0.036 4.376 4.340 0.001 0.000 0.229 145 R C 2.206 178.395 176.300 -0.185 0.000 1.120 145 R CA 1.159 57.191 56.100 -0.114 0.000 0.967 145 R CB -0.161 30.144 30.300 0.007 0.000 0.862 145 R HN 0.092 nan 8.270 nan 0.000 0.436 146 A N 1.620 124.142 122.820 -0.496 0.000 1.865 146 A HA -0.249 4.071 4.320 0.001 0.000 0.217 146 A C 2.127 179.437 177.584 -0.457 0.000 1.191 146 A CA 1.877 53.353 52.037 -0.935 0.000 0.623 146 A CB -0.634 17.488 19.000 -1.464 0.000 0.826 146 A HN 0.423 nan 8.150 nan 0.000 0.444 147 K N -0.638 119.539 120.400 -0.372 0.000 2.063 147 K HA -0.184 4.137 4.320 0.001 0.000 0.208 147 K C 2.354 178.890 176.600 -0.106 0.000 1.048 147 K CA 1.585 57.813 56.287 -0.097 0.000 0.928 147 K CB -0.169 32.269 32.500 -0.105 0.000 0.713 147 K HN 0.470 nan 8.250 nan 0.000 0.442 148 R N -0.054 120.333 120.500 -0.188 0.000 2.070 148 R HA -0.101 4.240 4.340 0.001 0.000 0.233 148 R C 2.327 178.573 176.300 -0.089 0.000 1.137 148 R CA 1.505 57.444 56.100 -0.268 0.000 0.945 148 R CB -0.457 29.476 30.300 -0.613 0.000 0.845 148 R HN 0.046 nan 8.270 nan 0.000 0.430 149 V N 1.565 121.492 119.914 0.021 0.000 2.332 149 V HA -0.265 3.856 4.120 0.001 0.000 0.248 149 V C 2.270 178.357 176.094 -0.010 0.000 1.055 149 V CA 1.793 64.121 62.300 0.047 0.000 1.038 149 V CB -0.383 31.561 31.823 0.201 0.000 0.651 149 V HN 0.313 nan 8.190 nan 0.000 0.450 150 I N -0.214 120.422 120.570 0.109 0.000 2.315 150 I HA -0.203 3.967 4.170 0.001 0.000 0.248 150 I C 2.419 178.617 176.117 0.136 0.000 1.117 150 I CA 1.743 63.176 61.300 0.223 0.000 1.404 150 I CB -0.600 37.513 38.000 0.189 0.000 1.071 150 I HN 0.321 nan 8.210 nan 0.000 0.419 151 T N -0.102 114.479 114.554 0.044 0.000 2.962 151 T HA -0.115 4.236 4.350 0.001 0.000 0.270 151 T C 1.833 176.521 174.700 -0.020 0.000 1.088 151 T CA 1.552 63.660 62.100 0.013 0.000 1.127 151 T CB -0.226 68.623 68.868 -0.032 0.000 0.883 151 T HN 0.358 nan 8.240 nan 0.000 0.493 152 T N 1.545 116.070 114.554 -0.049 0.000 2.857 152 T HA 0.038 4.389 4.350 0.001 0.000 0.266 152 T C 1.443 176.036 174.700 -0.178 0.000 1.048 152 T CA 0.675 62.696 62.100 -0.130 0.000 1.139 152 T CB -0.350 68.440 68.868 -0.130 0.000 0.874 152 T HN 0.256 nan 8.240 nan 0.000 0.455 153 F N 1.498 121.380 119.950 -0.113 0.000 2.293 153 F HA 0.122 4.650 4.527 0.001 0.000 0.300 153 F C 2.439 178.066 175.800 -0.289 0.000 1.086 153 F CA 0.329 58.213 58.000 -0.194 0.000 1.375 153 F CB -0.408 38.576 39.000 -0.027 0.000 1.045 153 F HN -0.012 nan 8.300 nan 0.000 0.516 154 R N -0.076 120.452 120.500 0.045 0.000 2.055 154 R HA -0.123 4.217 4.340 0.001 0.000 0.228 154 R C 2.401 178.607 176.300 -0.157 0.000 1.143 154 R CA 2.189 58.289 56.100 -0.000 0.000 0.945 154 R CB -0.610 29.727 30.300 0.061 0.000 0.841 154 R HN 0.337 nan 8.270 nan 0.000 0.429 155 T N -3.609 110.859 114.554 -0.143 0.000 3.043 155 T HA 0.140 4.491 4.350 0.001 0.000 0.263 155 T C 1.409 175.959 174.700 -0.250 0.000 1.094 155 T CA 0.670 62.676 62.100 -0.157 0.000 1.127 155 T CB 0.245 69.058 68.868 -0.091 0.000 0.905 155 T HN 0.460 nan 8.240 nan 0.000 0.490 156 G N 1.602 110.204 108.800 -0.331 0.000 2.155 156 G HA2 -0.248 3.713 3.960 0.001 0.000 0.257 156 G HA3 -0.248 3.713 3.960 0.001 0.000 0.257 156 G C 0.291 174.984 174.900 -0.345 0.000 0.983 156 G CA 0.907 45.777 45.100 -0.383 0.000 0.676 156 G HN 1.215 nan 8.290 nan 0.000 0.528 157 T N -4.543 109.845 114.554 -0.277 0.000 2.905 157 T HA 0.603 4.954 4.350 0.001 0.000 0.283 157 T C 0.453 175.023 174.700 -0.217 0.000 1.031 157 T CA -0.387 61.581 62.100 -0.221 0.000 1.002 157 T CB 1.418 70.251 68.868 -0.058 0.000 1.200 157 T HN 0.286 nan 8.240 nan 0.000 0.560 158 W N -0.003 121.304 121.300 0.012 0.000 3.239 158 W HA 0.268 4.929 4.660 0.001 0.000 0.368 158 W C 0.882 177.461 176.519 0.100 0.000 1.154 158 W CA -0.576 56.810 57.345 0.067 0.000 1.860 158 W CB 0.258 29.732 29.460 0.024 0.000 1.094 158 W HN 0.704 nan 8.180 nan 0.000 0.643 159 D N 0.773 121.305 120.400 0.219 0.000 2.182 159 D HA -0.202 4.439 4.640 0.001 0.000 0.201 159 D C 2.201 178.552 176.300 0.085 0.000 0.986 159 D CA 1.540 55.620 54.000 0.133 0.000 0.847 159 D CB -0.550 40.286 40.800 0.060 0.000 0.942 159 D HN 0.203 nan 8.370 nan 0.000 0.467 160 A N -0.227 122.623 122.820 0.050 0.000 2.070 160 A HA -0.173 4.147 4.320 0.001 0.000 0.220 160 A C 1.410 178.801 177.584 -0.321 0.000 1.159 160 A CA 0.953 52.888 52.037 -0.169 0.000 0.656 160 A CB -0.633 18.181 19.000 -0.311 0.000 0.800 160 A HN 0.290 nan 8.150 nan 0.000 0.453 161 Y N -0.690 119.646 120.300 0.061 0.000 2.449 161 Y HA 0.156 4.707 4.550 0.001 0.000 0.254 161 Y C 1.839 177.744 175.900 0.008 0.000 1.140 161 Y CA 0.721 58.843 58.100 0.037 0.000 1.272 161 Y CB 0.406 38.914 38.460 0.080 0.000 1.114 161 Y HN 0.309 nan 8.280 nan 0.000 0.525 162 K N 0.187 120.662 120.400 0.125 0.000 2.354 162 K HA 0.110 4.431 4.320 0.001 0.000 0.194 162 K C 0.054 176.667 176.600 0.021 0.000 1.045 162 K CA 0.235 56.561 56.287 0.066 0.000 1.026 162 K CB 0.220 32.758 32.500 0.062 0.000 0.866 162 K HN 0.102 nan 8.250 nan 0.000 0.530 163 N N 2.347 121.049 118.700 0.002 0.000 2.706 163 N HA 0.198 4.938 4.740 0.001 0.000 0.240 163 N C -0.778 174.702 175.510 -0.049 0.000 1.039 163 N CA -0.368 52.669 53.050 -0.021 0.000 0.888 163 N CB 0.791 39.270 38.487 -0.014 0.000 1.128 163 N HN -0.039 nan 8.380 nan 0.000 0.512 164 L N 0.000 121.197 121.223 -0.043 0.000 2.949 164 L HA 0.000 4.341 4.340 0.001 0.000 0.249 164 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 164 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502