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 1l42_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLEIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI 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 0.000 175.797 176.300 -0.838 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.877 0.000 0.988 1 M CB 0.000 31.622 32.600 -1.630 0.000 1.302 2 N N 2.308 120.627 118.700 -0.634 0.000 2.972 2 N HA 0.496 5.235 4.740 -0.001 0.000 0.262 2 N C -0.079 175.284 175.510 -0.245 0.000 1.478 2 N CA -0.831 52.048 53.050 -0.285 0.000 0.841 2 N CB 0.366 38.813 38.487 -0.067 0.000 1.512 2 N HN 0.598 nan 8.380 nan 0.000 0.548 3 I N -0.278 120.230 120.570 -0.103 0.000 2.194 3 I HA -0.063 4.106 4.170 -0.001 0.000 0.246 3 I C 1.212 177.132 176.117 -0.327 0.000 1.093 3 I CA 1.447 62.614 61.300 -0.222 0.000 1.355 3 I CB -0.583 37.237 38.000 -0.299 0.000 1.046 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 0.867 120.709 119.950 -0.181 0.000 2.134 4 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 4 F C 2.479 178.291 175.800 0.021 0.000 1.097 4 F CA 1.746 59.659 58.000 -0.146 0.000 1.264 4 F CB -0.759 38.111 39.000 -0.216 0.000 1.001 4 F HN 0.126 nan 8.300 nan 0.000 0.479 5 E N -0.163 120.079 120.200 0.071 0.000 2.106 5 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 5 E C 2.205 178.746 176.600 -0.098 0.000 0.984 5 E CA 1.157 57.544 56.400 -0.022 0.000 0.806 5 E CB -0.279 29.338 29.700 -0.139 0.000 0.750 5 E HN 0.417 nan 8.360 nan 0.000 0.458 6 M N 0.687 120.140 119.600 -0.244 0.000 2.067 6 M HA -0.193 4.286 4.480 -0.001 0.000 0.260 6 M C 2.129 178.346 176.300 -0.138 0.000 1.069 6 M CA 1.579 56.653 55.300 -0.376 0.000 1.117 6 M CB -0.011 32.332 32.600 -0.427 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.507 120.665 121.223 -0.085 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 7 L C 2.573 179.428 176.870 -0.024 0.000 1.094 7 L CA 1.035 55.834 54.840 -0.068 0.000 0.763 7 L CB -0.591 41.346 42.059 -0.204 0.000 0.908 7 L HN 0.322 nan 8.230 nan 0.000 0.437 8 R N 0.797 121.331 120.500 0.056 0.000 2.120 8 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 8 R C 2.027 178.327 176.300 0.001 0.000 1.123 8 R CA 1.521 57.605 56.100 -0.026 0.000 0.975 8 R CB -0.413 29.926 30.300 0.066 0.000 0.866 8 R HN 0.270 nan 8.270 nan 0.000 0.446 9 I N 0.401 121.002 120.570 0.052 0.000 2.202 9 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 9 I C 1.474 177.652 176.117 0.102 0.000 1.091 9 I CA 1.520 62.878 61.300 0.097 0.000 1.368 9 I CB -0.271 37.851 38.000 0.203 0.000 1.058 9 I HN 0.185 nan 8.210 nan 0.000 0.410 10 D N 0.363 120.848 120.400 0.142 0.000 2.178 10 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 10 D C 2.082 178.436 176.300 0.090 0.000 0.974 10 D CA 1.078 55.159 54.000 0.135 0.000 0.841 10 D CB -0.039 40.876 40.800 0.190 0.000 0.953 10 D HN 0.360 nan 8.370 nan 0.000 0.478 11 E N -0.175 120.059 120.200 0.057 0.000 2.290 11 E HA 0.244 4.593 4.350 -0.001 0.000 0.197 11 E C 1.331 177.942 176.600 0.019 0.000 0.948 11 E CA 0.539 56.983 56.400 0.073 0.000 0.895 11 E CB 0.834 30.585 29.700 0.084 0.000 0.865 11 E HN 0.187 nan 8.360 nan 0.000 0.486 12 G N 1.487 110.269 108.800 -0.030 0.000 2.757 12 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.638 12 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.638 12 G C -1.215 173.635 174.900 -0.083 0.000 1.344 12 G CA -0.242 44.820 45.100 -0.063 0.000 0.855 12 G HN 0.133 nan 8.290 nan 0.000 0.537 13 L N 0.237 121.408 121.223 -0.086 0.000 2.406 13 L HA 0.887 5.226 4.340 -0.001 0.000 0.272 13 L C -0.054 176.777 176.870 -0.066 0.000 0.980 13 L CA -0.812 53.990 54.840 -0.063 0.000 0.831 13 L CB 1.571 43.600 42.059 -0.051 0.000 1.253 13 L HN 0.799 nan 8.230 nan 0.000 0.406 14 R N 5.655 126.144 120.500 -0.018 0.000 2.575 14 R HA 0.490 4.829 4.340 -0.001 0.000 0.293 14 R C -0.150 176.207 176.300 0.095 0.000 0.983 14 R CA -0.714 55.379 56.100 -0.012 0.000 0.887 14 R CB 1.848 32.034 30.300 -0.189 0.000 1.184 14 R HN 0.699 nan 8.270 nan 0.000 0.445 15 L N 1.052 122.315 121.223 0.067 0.000 2.607 15 L HA 0.225 4.564 4.340 -0.001 0.000 0.228 15 L C 0.112 177.033 176.870 0.085 0.000 1.123 15 L CA 0.662 55.544 54.840 0.070 0.000 0.890 15 L CB 0.017 42.100 42.059 0.039 0.000 1.103 15 L HN 0.478 nan 8.230 nan 0.000 0.468 16 E N 0.576 120.848 120.200 0.119 0.000 2.256 16 E HA 0.417 4.766 4.350 -0.001 0.000 0.267 16 E C -0.486 176.234 176.600 0.201 0.000 0.892 16 E CA -0.935 55.538 56.400 0.122 0.000 0.775 16 E CB 2.747 32.503 29.700 0.093 0.000 1.207 16 E HN 0.010 nan 8.360 nan 0.000 0.420 17 I N 2.903 123.558 120.570 0.140 0.000 2.845 17 I HA -0.131 4.038 4.170 -0.001 0.000 0.296 17 I C -0.199 176.067 176.117 0.248 0.000 1.216 17 I CA 0.849 62.232 61.300 0.138 0.000 1.438 17 I CB -0.415 37.608 38.000 0.038 0.000 1.342 17 I HN 0.518 nan 8.210 nan 0.000 0.577 18 Y N 4.541 124.942 120.300 0.169 0.000 2.677 18 Y HA 0.637 5.186 4.550 -0.001 0.000 0.334 18 Y C -1.186 174.820 175.900 0.176 0.000 1.154 18 Y CA -1.545 56.647 58.100 0.153 0.000 1.070 18 Y CB 1.019 39.532 38.460 0.088 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 2.316 122.827 120.400 0.186 0.000 2.185 19 K HA 0.202 4.521 4.320 -0.001 0.000 0.269 19 K C -0.894 175.767 176.600 0.102 0.000 0.987 19 K CA -0.845 55.425 56.287 -0.029 0.000 0.865 19 K CB 1.212 33.656 32.500 -0.094 0.000 1.090 19 K HN 0.844 nan 8.250 nan 0.000 0.450 20 D N 0.877 121.255 120.400 -0.038 0.000 2.356 20 D HA -0.083 4.556 4.640 -0.001 0.000 0.258 20 D C 1.181 177.496 176.300 0.025 0.000 1.279 20 D CA -0.064 53.992 54.000 0.094 0.000 1.016 20 D CB 0.092 40.923 40.800 0.052 0.000 1.107 20 D HN 0.571 nan 8.370 nan 0.000 0.544 21 T N -2.801 111.774 114.554 0.035 0.000 2.833 21 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 21 T C 1.150 175.790 174.700 -0.100 0.000 1.054 21 T CA 1.016 63.108 62.100 -0.013 0.000 1.135 21 T CB -0.269 68.607 68.868 0.015 0.000 0.869 21 T HN 0.415 nan 8.240 nan 0.000 0.466 22 E N 0.964 121.047 120.200 -0.195 0.000 2.489 22 E HA 0.232 4.581 4.350 -0.001 0.000 0.193 22 E C 1.626 177.850 176.600 -0.627 0.000 1.057 22 E CA 0.566 56.724 56.400 -0.404 0.000 0.866 22 E CB 0.045 29.402 29.700 -0.573 0.000 0.916 22 E HN 0.775 nan 8.360 nan 0.000 0.500 23 G N 1.083 109.616 108.800 -0.445 0.000 2.141 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 23 G C -0.044 174.596 174.900 -0.434 0.000 0.982 23 G CA 0.052 44.917 45.100 -0.393 0.000 0.662 23 G HN 0.295 nan 8.290 nan 0.000 0.527 24 Y N -0.767 119.407 120.300 -0.210 0.000 2.335 24 Y HA 0.565 5.114 4.550 -0.002 0.000 0.323 24 Y C 0.976 176.700 175.900 -0.293 0.000 1.224 24 Y CA -1.368 56.575 58.100 -0.260 0.000 1.241 24 Y CB 0.796 39.178 38.460 -0.132 0.000 1.235 24 Y HN 0.143 nan 8.280 nan 0.000 0.492 25 Y N 1.641 121.987 120.300 0.076 0.000 2.569 25 Y HA 0.138 4.687 4.550 -0.002 0.000 0.332 25 Y C 0.367 176.177 175.900 -0.149 0.000 1.120 25 Y CA 0.180 58.243 58.100 -0.061 0.000 1.416 25 Y CB 0.408 38.855 38.460 -0.021 0.000 1.210 25 Y HN 0.534 nan 8.280 nan 0.000 0.528 26 T N 4.874 119.318 114.554 -0.184 0.000 2.883 26 T HA 0.677 5.026 4.350 -0.001 0.000 0.296 26 T C -1.196 173.301 174.700 -0.340 0.000 1.117 26 T CA -0.732 61.154 62.100 -0.356 0.000 1.006 26 T CB 2.141 70.619 68.868 -0.649 0.000 1.191 26 T HN 0.508 nan 8.240 nan 0.000 0.508 27 I N -0.412 120.129 120.570 -0.047 0.000 3.093 27 I HA 0.561 4.730 4.170 -0.001 0.000 0.308 27 I C 0.682 176.959 176.117 0.265 0.000 1.303 27 I CA 0.202 61.599 61.300 0.162 0.000 0.975 27 I CB 1.665 39.742 38.000 0.129 0.000 1.286 27 I HN 0.890 nan 8.210 nan 0.000 0.459 28 G N 4.660 113.610 108.800 0.250 0.000 2.591 28 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.298 28 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.298 28 G C -0.026 174.963 174.900 0.149 0.000 1.195 28 G CA 0.477 45.674 45.100 0.163 0.000 0.989 28 G HN 0.708 nan 8.290 nan 0.000 0.551 29 I N 2.669 123.270 120.570 0.052 0.000 2.243 29 I HA 0.473 4.643 4.170 -0.001 0.000 0.289 29 I C 1.443 177.650 176.117 0.150 0.000 1.140 29 I CA 0.857 62.098 61.300 -0.098 0.000 1.289 29 I CB 0.217 37.793 38.000 -0.707 0.000 1.498 29 I HN 1.693 nan 8.210 nan 0.000 0.561 30 G N 2.799 111.764 108.800 0.274 0.000 2.225 30 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.267 30 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.267 30 G C 0.225 175.242 174.900 0.195 0.000 1.024 30 G CA 0.093 45.388 45.100 0.325 0.000 0.784 30 G HN 0.753 nan 8.290 nan 0.000 0.507 31 H N -0.336 118.804 119.070 0.118 0.000 3.067 31 H HA 0.494 5.049 4.556 -0.001 0.000 0.265 31 H C 0.778 176.096 175.328 -0.016 0.000 1.234 31 H CA -0.742 55.329 56.048 0.039 0.000 1.452 31 H CB 0.201 30.008 29.762 0.076 0.000 1.527 31 H HN 0.397 nan 8.280 nan 0.000 0.486 32 L N 5.467 126.428 121.223 -0.436 0.000 2.513 32 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 32 L C -0.141 176.552 176.870 -0.296 0.000 1.187 32 L CA 0.480 55.148 54.840 -0.287 0.000 0.895 32 L CB 0.301 42.224 42.059 -0.227 0.000 1.147 32 L HN 0.831 nan 8.230 nan 0.000 0.483 33 L N 3.092 124.260 121.223 -0.092 0.000 2.189 33 L HA 0.268 4.607 4.340 -0.001 0.000 0.199 33 L C 0.865 177.715 176.870 -0.034 0.000 1.074 33 L CA 0.758 55.592 54.840 -0.010 0.000 0.783 33 L CB -0.153 41.942 42.059 0.060 0.000 0.955 33 L HN 0.790 nan 8.230 nan 0.000 0.460 34 T N -1.772 112.768 114.554 -0.023 0.000 2.886 34 T HA 0.224 4.573 4.350 -0.001 0.000 0.330 34 T C -0.361 174.257 174.700 -0.136 0.000 1.488 34 T CA -0.649 61.415 62.100 -0.060 0.000 1.054 34 T CB 1.604 70.476 68.868 0.007 0.000 1.348 34 T HN 0.005 nan 8.240 nan 0.000 0.489 35 K N 1.183 121.407 120.400 -0.294 0.000 2.426 35 K HA 0.178 4.497 4.320 -0.001 0.000 0.193 35 K C 0.991 177.504 176.600 -0.144 0.000 1.028 35 K CA -0.041 55.902 56.287 -0.573 0.000 1.047 35 K CB 0.278 32.305 32.500 -0.788 0.000 0.821 35 K HN 0.506 nan 8.250 nan 0.000 0.513 36 S N 1.848 117.535 115.700 -0.022 0.000 2.560 36 S HA 0.072 4.541 4.470 -0.001 0.000 0.284 36 S C -1.715 172.995 174.600 0.183 0.000 1.327 36 S CA -1.256 56.984 58.200 0.067 0.000 1.055 36 S CB 0.704 63.934 63.200 0.051 0.000 0.868 36 S HN -0.069 nan 8.310 nan 0.000 0.506 37 P HA 0.065 nan 4.420 nan 0.000 0.233 37 P C 0.178 177.659 177.300 0.301 0.000 1.167 37 P CA 0.370 63.587 63.100 0.196 0.000 0.770 37 P CB -0.047 31.721 31.700 0.113 0.000 0.837 38 S N 0.374 116.199 115.700 0.208 0.000 2.439 38 S HA 0.154 4.623 4.470 -0.001 0.000 0.282 38 S C 1.051 175.630 174.600 -0.035 0.000 1.170 38 S CA -0.678 57.590 58.200 0.113 0.000 1.054 38 S CB -0.032 63.196 63.200 0.045 0.000 0.956 38 S HN -0.109 nan 8.310 nan 0.000 0.490 39 L N 5.968 127.095 121.223 -0.159 0.000 2.353 39 L HA 0.005 4.344 4.340 -0.001 0.000 0.220 39 L C 1.775 178.472 176.870 -0.290 0.000 1.133 39 L CA 1.692 56.229 54.840 -0.506 0.000 0.798 39 L CB -0.478 41.383 42.059 -0.329 0.000 0.922 39 L HN 0.655 nan 8.230 nan 0.000 0.445 40 N N -0.054 118.560 118.700 -0.144 0.000 2.173 40 N HA -0.037 4.702 4.740 -0.001 0.000 0.184 40 N C 1.869 177.329 175.510 -0.084 0.000 1.025 40 N CA 1.324 54.318 53.050 -0.093 0.000 0.852 40 N CB -0.274 38.184 38.487 -0.048 0.000 0.998 40 N HN 0.482 nan 8.380 nan 0.000 0.427 41 A N 1.504 124.286 122.820 -0.063 0.000 1.892 41 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 41 A C 2.398 179.945 177.584 -0.062 0.000 1.188 41 A CA 2.314 54.328 52.037 -0.040 0.000 0.631 41 A CB -1.020 17.977 19.000 -0.006 0.000 0.822 41 A HN 0.329 nan 8.150 nan 0.000 0.447 42 A N -0.441 122.304 122.820 -0.123 0.000 1.892 42 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 42 A C 2.112 179.626 177.584 -0.116 0.000 1.188 42 A CA 2.176 54.124 52.037 -0.148 0.000 0.631 42 A CB -0.492 18.264 19.000 -0.407 0.000 0.822 42 A HN 0.558 nan 8.150 nan 0.000 0.447 43 K N -0.498 119.820 120.400 -0.138 0.000 2.211 43 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 43 K C 2.388 178.959 176.600 -0.048 0.000 1.050 43 K CA 1.141 57.376 56.287 -0.086 0.000 0.945 43 K CB -0.117 32.332 32.500 -0.084 0.000 0.732 43 K HN 0.493 nan 8.250 nan 0.000 0.451 44 S N 0.759 116.432 115.700 -0.044 0.000 2.371 44 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 44 S C 1.776 176.368 174.600 -0.014 0.000 1.029 44 S CA 0.968 59.152 58.200 -0.026 0.000 0.978 44 S CB -0.044 63.141 63.200 -0.024 0.000 0.833 44 S HN 0.167 nan 8.310 nan 0.000 0.466 45 E N 1.026 121.219 120.200 -0.012 0.000 2.110 45 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 45 E C 2.066 178.677 176.600 0.018 0.000 0.988 45 E CA 0.864 57.268 56.400 0.007 0.000 0.804 45 E CB -0.637 29.071 29.700 0.013 0.000 0.745 45 E HN 0.500 nan 8.360 nan 0.000 0.458 46 L N 1.777 123.004 121.223 0.007 0.000 2.017 46 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 46 L C 1.534 178.404 176.870 -0.000 0.000 1.073 46 L CA 1.919 56.765 54.840 0.011 0.000 0.745 46 L CB -0.403 41.657 42.059 0.002 0.000 0.894 46 L HN -0.080 nan 8.230 nan 0.000 0.432 47 D N -0.489 119.907 120.400 -0.006 0.000 2.178 47 D HA -0.203 4.436 4.640 -0.001 0.000 0.202 47 D C 2.082 178.380 176.300 -0.004 0.000 0.974 47 D CA 1.241 55.237 54.000 -0.007 0.000 0.841 47 D CB -0.024 40.771 40.800 -0.009 0.000 0.953 47 D HN 0.473 nan 8.370 nan 0.000 0.478 48 K N 0.904 121.304 120.400 -0.001 0.000 2.057 48 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 48 K C 1.975 178.577 176.600 0.003 0.000 1.050 48 K CA 1.213 57.501 56.287 0.002 0.000 0.935 48 K CB 0.013 32.516 32.500 0.005 0.000 0.715 48 K HN -0.015 nan 8.250 nan 0.000 0.439 49 A N 1.014 123.837 122.820 0.005 0.000 1.969 49 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 49 A C 1.942 179.509 177.584 -0.028 0.000 1.169 49 A CA 1.037 53.069 52.037 -0.008 0.000 0.635 49 A CB -0.250 18.744 19.000 -0.011 0.000 0.810 49 A HN 0.322 nan 8.150 nan 0.000 0.445 50 I N -1.781 118.775 120.570 -0.022 0.000 2.867 50 I HA 0.130 4.299 4.170 -0.001 0.000 0.265 50 I C 1.850 177.960 176.117 -0.011 0.000 1.162 50 I CA 1.391 62.678 61.300 -0.021 0.000 1.471 50 I CB -1.230 36.760 38.000 -0.018 0.000 1.123 50 I HN 0.512 nan 8.210 nan 0.000 0.440 51 G N 2.489 111.285 108.800 -0.008 0.000 2.131 51 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.223 51 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.223 51 G C 0.427 175.325 174.900 -0.004 0.000 0.990 51 G CA 0.421 45.518 45.100 -0.005 0.000 0.671 51 G HN 0.567 nan 8.290 nan 0.000 0.521 52 R N -1.590 118.907 120.500 -0.005 0.000 2.831 52 R HA 0.623 4.962 4.340 -0.001 0.000 0.266 52 R C -1.147 175.150 176.300 -0.005 0.000 1.051 52 R CA -0.985 55.113 56.100 -0.004 0.000 0.943 52 R CB 0.415 30.713 30.300 -0.003 0.000 1.228 52 R HN -0.007 nan 8.270 nan 0.000 0.467 53 N N -0.024 118.673 118.700 -0.004 0.000 2.415 53 N HA 0.216 4.955 4.740 -0.001 0.000 0.246 53 N C -0.352 175.155 175.510 -0.004 0.000 1.078 53 N CA -0.327 52.719 53.050 -0.005 0.000 0.942 53 N CB 0.837 39.321 38.487 -0.005 0.000 1.140 53 N HN 0.536 nan 8.380 nan 0.000 0.501 54 C N 1.383 120.680 119.300 -0.005 0.000 2.700 54 C HA 0.272 4.731 4.460 -0.001 0.000 0.297 54 C C 0.900 175.888 174.990 -0.003 0.000 1.293 54 C CA -0.393 58.623 59.018 -0.002 0.000 1.756 54 C CB -1.381 26.358 27.740 -0.001 0.000 2.210 54 C HN 0.933 nan 8.230 nan 0.000 0.553 55 N N 0.372 119.067 118.700 -0.008 0.000 2.727 55 N HA -0.123 4.616 4.740 -0.001 0.000 0.251 55 N C 0.757 176.262 175.510 -0.008 0.000 1.040 55 N CA 1.288 54.331 53.050 -0.010 0.000 0.712 55 N CB -1.294 37.190 38.487 -0.006 0.000 0.912 55 N HN 0.915 nan 8.380 nan 0.000 0.545 56 G N -2.173 106.620 108.800 -0.012 0.000 2.175 56 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.265 56 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.265 56 G C 0.015 174.926 174.900 0.018 0.000 0.979 56 G CA 0.677 45.774 45.100 -0.005 0.000 0.663 56 G HN 1.004 nan 8.290 nan 0.000 0.533 57 V N 1.365 121.290 119.914 0.017 0.000 2.760 57 V HA 0.782 4.901 4.120 -0.001 0.000 0.309 57 V C 0.373 176.480 176.094 0.023 0.000 1.077 57 V CA -0.409 61.907 62.300 0.027 0.000 0.910 57 V CB 2.025 33.862 31.823 0.022 0.000 1.008 57 V HN 0.730 nan 8.190 nan 0.000 0.424 58 I N 0.747 121.335 120.570 0.030 0.000 3.206 58 I HA 0.899 5.069 4.170 -0.001 0.000 0.313 58 I C 0.194 176.325 176.117 0.023 0.000 1.103 58 I CA -0.618 60.696 61.300 0.023 0.000 0.985 58 I CB 2.562 40.577 38.000 0.024 0.000 1.240 58 I HN 0.668 nan 8.210 nan 0.000 0.464 59 T N -1.066 113.499 114.554 0.018 0.000 2.881 59 T HA 0.318 4.667 4.350 -0.001 0.000 0.278 59 T C 0.784 175.497 174.700 0.022 0.000 0.982 59 T CA -0.475 61.635 62.100 0.017 0.000 0.989 59 T CB 1.766 70.642 68.868 0.012 0.000 1.058 59 T HN 0.889 nan 8.240 nan 0.000 0.529 60 K N 0.344 120.756 120.400 0.020 0.000 2.032 60 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 60 K C 1.649 178.267 176.600 0.030 0.000 1.048 60 K CA 2.182 58.483 56.287 0.023 0.000 0.927 60 K CB -0.506 32.004 32.500 0.016 0.000 0.712 60 K HN 0.711 nan 8.250 nan 0.000 0.441 61 D N 0.186 120.599 120.400 0.023 0.000 2.123 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 61 D C 1.656 177.973 176.300 0.029 0.000 0.992 61 D CA 1.573 55.587 54.000 0.022 0.000 0.833 61 D CB 0.107 40.915 40.800 0.012 0.000 0.954 61 D HN 0.352 nan 8.370 nan 0.000 0.455 62 E N 0.042 120.256 120.200 0.024 0.000 2.106 62 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 62 E C 2.104 178.723 176.600 0.031 0.000 0.984 62 E CA 0.879 57.290 56.400 0.019 0.000 0.806 62 E CB -0.076 29.629 29.700 0.009 0.000 0.750 62 E HN 0.261 nan 8.360 nan 0.000 0.458 63 A N 1.353 124.200 122.820 0.046 0.000 1.902 63 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 63 A C 1.922 179.583 177.584 0.127 0.000 1.181 63 A CA 1.461 53.539 52.037 0.068 0.000 0.623 63 A CB -0.352 18.681 19.000 0.055 0.000 0.818 63 A HN 0.136 nan 8.150 nan 0.000 0.443 64 E N -0.609 119.669 120.200 0.131 0.000 2.150 64 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 64 E C 2.051 178.767 176.600 0.194 0.000 0.985 64 E CA 1.278 57.803 56.400 0.208 0.000 0.814 64 E CB -0.064 29.715 29.700 0.132 0.000 0.752 64 E HN 0.688 nan 8.360 nan 0.000 0.466 65 K N 1.022 121.488 120.400 0.110 0.000 2.025 65 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 65 K C 2.030 178.695 176.600 0.109 0.000 1.049 65 K CA 0.918 57.253 56.287 0.081 0.000 0.933 65 K CB -0.051 32.471 32.500 0.037 0.000 0.714 65 K HN 0.065 nan 8.250 nan 0.000 0.438 66 L N 0.345 121.621 121.223 0.089 0.000 2.079 66 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 66 L C 2.430 179.467 176.870 0.279 0.000 1.081 66 L CA 1.440 56.315 54.840 0.059 0.000 0.752 66 L CB -0.449 41.538 42.059 -0.121 0.000 0.896 66 L HN 0.292 nan 8.230 nan 0.000 0.433 67 F N 1.010 121.062 119.950 0.170 0.000 2.102 67 F HA -0.267 4.260 4.527 -0.001 0.000 0.298 67 F C 2.230 178.226 175.800 0.327 0.000 1.105 67 F CA 1.595 59.766 58.000 0.284 0.000 1.239 67 F CB -0.041 39.114 39.000 0.258 0.000 0.991 67 F HN 0.171 nan 8.300 nan 0.000 0.474 68 N N -0.037 118.845 118.700 0.302 0.000 2.104 68 N HA -0.255 4.484 4.740 -0.001 0.000 0.190 68 N C 1.624 177.241 175.510 0.179 0.000 1.024 68 N CA 1.626 54.793 53.050 0.195 0.000 0.853 68 N CB -0.194 38.338 38.487 0.075 0.000 1.008 68 N HN 0.464 nan 8.380 nan 0.000 0.424 69 Q N 0.417 120.320 119.800 0.170 0.000 2.084 69 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 69 Q C 1.151 177.249 176.000 0.164 0.000 0.978 69 Q CA 1.138 57.023 55.803 0.138 0.000 0.844 69 Q CB 0.065 28.869 28.738 0.110 0.000 0.898 69 Q HN 0.384 nan 8.270 nan 0.000 0.426 70 D N -0.022 120.533 120.400 0.258 0.000 2.117 70 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 70 D C 1.987 178.457 176.300 0.283 0.000 0.987 70 D CA 0.956 55.126 54.000 0.284 0.000 0.829 70 D CB -0.210 40.827 40.800 0.395 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.460 71 V N 1.000 121.060 119.914 0.242 0.000 2.295 71 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 71 V C 2.147 178.253 176.094 0.020 0.000 1.049 71 V CA 1.919 64.234 62.300 0.026 0.000 1.024 71 V CB -0.524 31.017 31.823 -0.471 0.000 0.648 71 V HN 0.093 nan 8.190 nan 0.000 0.447 72 D N 0.258 120.691 120.400 0.054 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 72 D C 2.111 178.428 176.300 0.028 0.000 0.994 72 D CA 1.680 55.706 54.000 0.043 0.000 0.830 72 D CB -0.189 40.648 40.800 0.062 0.000 0.959 72 D HN 0.372 nan 8.370 nan 0.000 0.452 73 A N 0.323 123.172 122.820 0.048 0.000 1.933 73 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 73 A C 2.348 179.940 177.584 0.013 0.000 1.175 73 A CA 2.154 54.208 52.037 0.028 0.000 0.628 73 A CB -1.044 17.978 19.000 0.038 0.000 0.814 73 A HN 0.329 nan 8.150 nan 0.000 0.444 74 A N -0.417 122.427 122.820 0.041 0.000 1.858 74 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 74 A C 2.244 179.815 177.584 -0.021 0.000 1.190 74 A CA 1.926 53.985 52.037 0.037 0.000 0.617 74 A CB -1.093 17.982 19.000 0.125 0.000 0.827 74 A HN 0.416 nan 8.150 nan 0.000 0.443 75 V N 0.144 120.033 119.914 -0.041 0.000 2.287 75 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 75 V C 2.657 178.660 176.094 -0.152 0.000 1.053 75 V CA 2.375 64.602 62.300 -0.122 0.000 1.027 75 V CB -0.895 30.873 31.823 -0.092 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N 0.098 120.548 120.500 -0.083 0.000 2.096 76 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 76 R C 2.481 178.738 176.300 -0.072 0.000 1.127 76 R CA 1.416 57.473 56.100 -0.071 0.000 0.968 76 R CB -0.839 29.439 30.300 -0.036 0.000 0.861 76 R HN 0.610 nan 8.270 nan 0.000 0.440 77 G N 1.347 110.111 108.800 -0.059 0.000 2.421 77 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G C 1.459 176.318 174.900 -0.068 0.000 1.171 77 G CA 0.570 45.640 45.100 -0.050 0.000 0.775 77 G HN 0.158 nan 8.290 nan 0.000 0.543 78 I N 0.459 120.967 120.570 -0.103 0.000 2.208 78 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 78 I C 2.614 178.645 176.117 -0.143 0.000 1.097 78 I CA 0.813 62.037 61.300 -0.126 0.000 1.363 78 I CB -0.146 37.717 38.000 -0.228 0.000 1.051 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.163 120.947 121.223 -0.188 0.000 2.275 79 L HA -0.124 4.215 4.340 -0.001 0.000 0.215 79 L C 2.291 179.117 176.870 -0.072 0.000 1.119 79 L CA 0.988 55.739 54.840 -0.148 0.000 0.790 79 L CB -0.410 41.551 42.059 -0.163 0.000 0.919 79 L HN 0.164 nan 8.230 nan 0.000 0.443 80 R N -0.630 119.834 120.500 -0.060 0.000 2.334 80 R HA 0.089 4.428 4.340 -0.001 0.000 0.216 80 R C 0.430 176.716 176.300 -0.024 0.000 0.905 80 R CA -0.151 55.928 56.100 -0.035 0.000 1.064 80 R CB 0.168 30.449 30.300 -0.031 0.000 1.046 80 R HN 0.199 nan 8.270 nan 0.000 0.508 81 N N 0.250 118.935 118.700 -0.026 0.000 2.419 81 N HA 0.121 4.860 4.740 -0.001 0.000 0.277 81 N C 0.325 175.834 175.510 -0.003 0.000 1.006 81 N CA 0.056 53.098 53.050 -0.013 0.000 0.923 81 N CB 1.872 40.351 38.487 -0.013 0.000 1.140 81 N HN -0.007 nan 8.380 nan 0.000 0.488 82 A N 3.951 126.772 122.820 0.002 0.000 2.070 82 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 82 A C 1.846 179.437 177.584 0.013 0.000 1.159 82 A CA 1.406 53.447 52.037 0.007 0.000 0.656 82 A CB 0.024 19.027 19.000 0.005 0.000 0.800 82 A HN 0.724 nan 8.150 nan 0.000 0.453 83 K N -0.832 119.576 120.400 0.014 0.000 2.202 83 K HA 0.301 4.620 4.320 -0.001 0.000 0.201 83 K C 1.631 178.248 176.600 0.030 0.000 1.051 83 K CA 0.518 56.818 56.287 0.020 0.000 0.977 83 K CB -0.057 32.455 32.500 0.021 0.000 0.792 83 K HN 0.443 nan 8.250 nan 0.000 0.469 84 L N 0.336 121.577 121.223 0.030 0.000 2.202 84 L HA 0.047 4.386 4.340 -0.001 0.000 0.205 84 L C 2.318 179.235 176.870 0.078 0.000 1.083 84 L CA 0.664 55.534 54.840 0.050 0.000 0.790 84 L CB -0.283 41.795 42.059 0.032 0.000 0.942 84 L HN 0.080 nan 8.230 nan 0.000 0.452 85 K N 0.778 121.207 120.400 0.047 0.000 2.034 85 K HA -0.202 4.117 4.320 -0.001 0.000 0.214 85 K C -0.546 176.122 176.600 0.112 0.000 1.051 85 K CA 1.991 58.315 56.287 0.062 0.000 0.931 85 K CB -0.823 31.690 32.500 0.022 0.000 0.715 85 K HN 0.192 nan 8.250 nan 0.000 0.446 86 P HA -0.095 nan 4.420 nan 0.000 0.218 86 P C 1.455 178.807 177.300 0.088 0.000 1.149 86 P CA 0.944 64.087 63.100 0.072 0.000 0.817 86 P CB 0.005 31.731 31.700 0.043 0.000 0.785 87 V N -1.113 118.860 119.914 0.098 0.000 2.307 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 87 V C 2.476 178.654 176.094 0.140 0.000 1.045 87 V CA 1.598 63.958 62.300 0.100 0.000 1.024 87 V CB -1.592 30.281 31.823 0.083 0.000 0.651 87 V HN -0.020 nan 8.190 nan 0.000 0.449 88 Y N 1.646 121.976 120.300 0.051 0.000 2.128 88 Y HA -0.289 4.260 4.550 -0.003 0.000 0.284 88 Y C 2.412 178.342 175.900 0.051 0.000 1.154 88 Y CA 2.169 60.303 58.100 0.055 0.000 1.149 88 Y CB -0.338 38.145 38.460 0.039 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.787 119.754 120.400 0.235 0.000 2.182 89 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 89 D C 2.378 178.712 176.300 0.056 0.000 0.986 89 D CA 1.655 55.740 54.000 0.141 0.000 0.847 89 D CB -0.488 40.386 40.800 0.124 0.000 0.942 89 D HN 0.497 nan 8.370 nan 0.000 0.467 90 S N -0.614 115.119 115.700 0.055 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 90 S C 1.017 175.650 174.600 0.056 0.000 0.995 90 S CA -0.079 58.151 58.200 0.050 0.000 0.934 90 S CB -0.140 63.091 63.200 0.052 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 2.809 124.037 121.223 0.009 0.000 2.399 91 L HA 0.402 4.741 4.340 -0.001 0.000 0.265 91 L C 0.575 177.405 176.870 -0.068 0.000 1.089 91 L CA -0.992 53.854 54.840 0.010 0.000 0.802 91 L CB 0.532 42.573 42.059 -0.031 0.000 1.180 91 L HN 0.356 nan 8.230 nan 0.000 0.454 92 D N 0.900 121.265 120.400 -0.059 0.000 2.398 92 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 92 D C 0.796 176.998 176.300 -0.163 0.000 1.227 92 D CA -0.107 53.835 54.000 -0.096 0.000 0.980 92 D CB 1.399 42.141 40.800 -0.096 0.000 1.106 92 D HN 0.575 nan 8.370 nan 0.000 0.493 93 A N 0.718 123.457 122.820 -0.135 0.000 1.940 93 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 93 A C 2.351 179.825 177.584 -0.184 0.000 1.176 93 A CA 1.660 53.619 52.037 -0.129 0.000 0.631 93 A CB -0.878 18.094 19.000 -0.046 0.000 0.814 93 A HN 0.446 nan 8.150 nan 0.000 0.446 94 V N -0.252 119.489 119.914 -0.288 0.000 2.323 94 V HA -0.222 3.898 4.120 -0.001 0.000 0.244 94 V C 2.578 178.347 176.094 -0.542 0.000 1.041 94 V CA 2.088 64.058 62.300 -0.550 0.000 1.025 94 V CB -0.801 30.557 31.823 -0.774 0.000 0.656 94 V HN 0.520 nan 8.190 nan 0.000 0.451 95 R N -0.234 120.014 120.500 -0.421 0.000 2.120 95 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 95 R C 2.523 178.676 176.300 -0.244 0.000 1.123 95 R CA 1.230 57.129 56.100 -0.335 0.000 0.975 95 R CB -0.337 29.846 30.300 -0.194 0.000 0.866 95 R HN 0.461 nan 8.270 nan 0.000 0.446 96 R N -0.052 120.290 120.500 -0.262 0.000 2.091 96 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 96 R C 2.388 178.614 176.300 -0.124 0.000 1.136 96 R CA 1.662 57.581 56.100 -0.303 0.000 0.959 96 R CB -0.440 29.534 30.300 -0.543 0.000 0.856 96 R HN 0.271 nan 8.270 nan 0.000 0.437 97 C N -0.156 119.050 119.300 -0.157 0.000 2.425 97 C HA -0.080 4.379 4.460 -0.001 0.000 0.277 97 C C 2.889 177.782 174.990 -0.161 0.000 1.280 97 C CA 0.680 59.645 59.018 -0.089 0.000 1.744 97 C CB -0.980 26.773 27.740 0.021 0.000 1.989 97 C HN 0.603 nan 8.230 nan 0.000 0.491 98 A N 0.068 122.667 122.820 -0.368 0.000 1.902 98 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 98 A C 2.039 179.428 177.584 -0.325 0.000 1.181 98 A CA 1.712 53.400 52.037 -0.582 0.000 0.623 98 A CB -0.635 17.510 19.000 -1.426 0.000 0.818 98 A HN 0.495 nan 8.150 nan 0.000 0.443 99 L N -0.132 121.051 121.223 -0.067 0.000 2.093 99 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 99 L C 2.210 179.152 176.870 0.120 0.000 1.085 99 L CA 1.491 56.460 54.840 0.215 0.000 0.755 99 L CB -0.335 41.908 42.059 0.308 0.000 0.904 99 L HN 0.438 nan 8.230 nan 0.000 0.435 100 I N -0.363 120.268 120.570 0.101 0.000 2.286 100 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 100 I C 2.339 178.500 176.117 0.073 0.000 1.115 100 I CA 1.285 62.639 61.300 0.089 0.000 1.392 100 I CB -0.587 37.452 38.000 0.063 0.000 1.065 100 I HN 0.446 nan 8.210 nan 0.000 0.418 101 N N 1.530 120.247 118.700 0.028 0.000 2.084 101 N HA -0.195 4.544 4.740 -0.001 0.000 0.190 101 N C 1.968 177.556 175.510 0.131 0.000 1.030 101 N CA 1.772 54.856 53.050 0.057 0.000 0.849 101 N CB -0.114 38.393 38.487 0.034 0.000 1.012 101 N HN 0.268 nan 8.380 nan 0.000 0.423 102 M N 0.048 119.680 119.600 0.054 0.000 2.080 102 M HA -0.149 4.330 4.480 -0.001 0.000 0.260 102 M C 2.240 178.513 176.300 -0.046 0.000 1.068 102 M CA 1.248 56.501 55.300 -0.078 0.000 1.109 102 M CB -0.252 32.187 32.600 -0.269 0.000 1.342 102 M HN -0.044 nan 8.290 nan 0.000 0.405 103 V N -0.213 119.709 119.914 0.013 0.000 2.407 103 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 103 V C 2.100 178.250 176.094 0.093 0.000 1.055 103 V CA 1.817 64.133 62.300 0.026 0.000 1.049 103 V CB -0.802 31.041 31.823 0.033 0.000 0.662 103 V HN 0.382 nan 8.190 nan 0.000 0.455 104 F N 0.544 120.495 119.950 0.002 0.000 2.134 104 F HA -0.211 4.314 4.527 -0.002 0.000 0.299 104 F C 2.546 178.374 175.800 0.048 0.000 1.097 104 F CA 2.300 60.321 58.000 0.035 0.000 1.264 104 F CB -0.125 38.913 39.000 0.062 0.000 1.001 104 F HN 0.112 nan 8.300 nan 0.000 0.479 105 Q N 0.075 120.057 119.800 0.303 0.000 2.049 105 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 105 Q C 2.022 178.069 176.000 0.080 0.000 0.971 105 Q CA 1.868 57.802 55.803 0.218 0.000 0.833 105 Q CB -0.093 28.814 28.738 0.282 0.000 0.896 105 Q HN 0.616 nan 8.270 nan 0.000 0.434 106 M N -2.006 117.605 119.600 0.019 0.000 2.313 106 M HA 0.364 4.843 4.480 -0.001 0.000 0.273 106 M C 0.335 176.623 176.300 -0.019 0.000 1.049 106 M CA 0.596 55.894 55.300 -0.004 0.000 1.004 106 M CB 1.141 33.717 32.600 -0.040 0.000 1.461 106 M HN 0.123 nan 8.290 nan 0.000 0.514 107 G N 1.881 110.659 108.800 -0.037 0.000 2.755 107 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.686 107 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.686 107 G C -0.076 174.806 174.900 -0.029 0.000 1.427 107 G CA 0.100 45.176 45.100 -0.040 0.000 0.873 107 G HN 0.583 nan 8.290 nan 0.000 0.580 108 E N -0.348 119.837 120.200 -0.025 0.000 2.070 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 108 E C 2.701 179.299 176.600 -0.004 0.000 1.004 108 E CA 2.172 58.562 56.400 -0.017 0.000 0.805 108 E CB -0.172 29.518 29.700 -0.017 0.000 0.744 108 E HN 0.660 nan 8.360 nan 0.000 0.451 109 T N -0.380 114.174 114.554 0.001 0.000 2.684 109 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 109 T C 1.704 176.429 174.700 0.042 0.000 1.036 109 T CA 1.263 63.372 62.100 0.016 0.000 1.148 109 T CB -0.621 68.253 68.868 0.009 0.000 0.863 109 T HN 0.392 nan 8.240 nan 0.000 0.436 110 G N 0.894 109.720 108.800 0.044 0.000 2.421 110 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 110 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 110 G C 1.702 176.695 174.900 0.155 0.000 1.171 110 G CA 0.865 46.024 45.100 0.098 0.000 0.775 110 G HN 0.448 nan 8.290 nan 0.000 0.543 111 V N 1.579 121.496 119.914 0.005 0.000 2.427 111 V HA -0.063 4.056 4.120 -0.001 0.000 0.248 111 V C 3.288 179.420 176.094 0.063 0.000 1.051 111 V CA 1.716 63.956 62.300 -0.101 0.000 1.048 111 V CB -0.774 30.934 31.823 -0.190 0.000 0.666 111 V HN 0.453 nan 8.190 nan 0.000 0.456 112 A N 0.762 123.617 122.820 0.058 0.000 2.076 112 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 112 A C 2.286 179.931 177.584 0.102 0.000 1.160 112 A CA 1.709 53.784 52.037 0.064 0.000 0.653 112 A CB -0.937 18.084 19.000 0.034 0.000 0.801 112 A HN 0.558 nan 8.150 nan 0.000 0.455 113 G N -1.826 107.066 108.800 0.153 0.000 2.598 113 G HA2 0.041 4.001 3.960 -0.001 0.000 0.215 113 G HA3 0.041 4.001 3.960 -0.001 0.000 0.215 113 G C 0.588 175.563 174.900 0.125 0.000 1.131 113 G CA 0.014 45.185 45.100 0.118 0.000 0.785 113 G HN 0.483 nan 8.290 nan 0.000 0.539 114 F N 2.112 122.041 119.950 -0.035 0.000 2.833 114 F HA 0.159 4.684 4.527 -0.003 0.000 0.327 114 F C 2.033 177.811 175.800 -0.036 0.000 1.184 114 F CA -0.562 57.416 58.000 -0.036 0.000 1.328 114 F CB -0.166 38.797 39.000 -0.061 0.000 1.440 114 F HN -0.051 nan 8.300 nan 0.000 0.569 115 T N -0.175 114.429 114.554 0.084 0.000 2.594 115 T HA -0.308 4.042 4.350 -0.001 0.000 0.266 115 T C 1.955 176.671 174.700 0.027 0.000 1.070 115 T CA 1.986 64.110 62.100 0.040 0.000 1.166 115 T CB -0.148 68.726 68.868 0.010 0.000 0.862 115 T HN 0.412 nan 8.240 nan 0.000 0.436 116 N N 0.796 119.505 118.700 0.015 0.000 2.188 116 N HA -0.015 4.725 4.740 -0.001 0.000 0.184 116 N C 2.210 177.725 175.510 0.009 0.000 1.018 116 N CA 1.038 54.089 53.050 0.002 0.000 0.858 116 N CB -0.520 37.961 38.487 -0.011 0.000 0.989 116 N HN 0.306 nan 8.380 nan 0.000 0.426 117 S N 1.378 117.106 115.700 0.047 0.000 2.383 117 S HA 0.059 4.528 4.470 -0.001 0.000 0.227 117 S C 2.163 176.745 174.600 -0.030 0.000 1.026 117 S CA 0.519 58.739 58.200 0.033 0.000 0.981 117 S CB -0.205 63.066 63.200 0.118 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 0.910 122.130 121.223 -0.004 0.000 2.046 118 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 118 L C 2.775 179.624 176.870 -0.034 0.000 1.077 118 L CA 1.244 56.068 54.840 -0.028 0.000 0.747 118 L CB -0.446 41.618 42.059 0.008 0.000 0.896 118 L HN 0.243 nan 8.230 nan 0.000 0.432 119 R N 0.213 120.696 120.500 -0.027 0.000 2.073 119 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 119 R C 2.382 178.640 176.300 -0.069 0.000 1.134 119 R CA 1.531 57.607 56.100 -0.039 0.000 0.952 119 R CB -0.134 30.148 30.300 -0.030 0.000 0.850 119 R HN 0.289 nan 8.270 nan 0.000 0.433 120 M N 0.309 119.865 119.600 -0.073 0.000 2.159 120 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 120 M C 2.195 178.400 176.300 -0.158 0.000 1.063 120 M CA 1.509 56.744 55.300 -0.109 0.000 1.110 120 M CB -0.188 32.366 32.600 -0.078 0.000 1.374 120 M HN 0.172 nan 8.290 nan 0.000 0.411 121 L N -0.369 120.787 121.223 -0.111 0.000 2.056 121 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 121 L C 2.655 179.463 176.870 -0.104 0.000 1.078 121 L CA 1.288 56.094 54.840 -0.058 0.000 0.749 121 L CB -0.651 41.384 42.059 -0.040 0.000 0.901 121 L HN 0.389 nan 8.230 nan 0.000 0.433 122 Q N 0.011 119.765 119.800 -0.077 0.000 2.181 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.205 122 Q C 1.945 177.868 176.000 -0.128 0.000 0.980 122 Q CA 1.469 57.235 55.803 -0.062 0.000 0.862 122 Q CB 0.109 28.827 28.738 -0.033 0.000 0.905 122 Q HN 0.560 nan 8.270 nan 0.000 0.429 123 Q N -0.236 119.451 119.800 -0.189 0.000 2.403 123 Q HA 0.016 4.356 4.340 -0.001 0.000 0.203 123 Q C -0.464 175.296 176.000 -0.400 0.000 0.932 123 Q CA 0.192 55.859 55.803 -0.227 0.000 0.945 123 Q CB 0.455 29.082 28.738 -0.184 0.000 1.045 123 Q HN 0.198 nan 8.270 nan 0.000 0.511 124 K N 0.384 120.378 120.400 -0.677 0.000 3.117 124 K HA -0.202 4.117 4.320 -0.001 0.000 0.269 124 K C -0.670 175.117 176.600 -1.354 0.000 1.098 124 K CA 0.549 55.944 56.287 -1.486 0.000 0.785 124 K CB -1.474 30.435 32.500 -0.985 0.000 1.242 124 K HN 0.249 nan 8.250 nan 0.000 0.491 125 R N 0.471 120.501 120.500 -0.783 0.000 3.171 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.241 125 R C 0.767 176.929 176.300 -0.230 0.000 1.421 125 R CA -0.388 55.452 56.100 -0.433 0.000 1.444 125 R CB -0.179 29.980 30.300 -0.235 0.000 1.247 125 R HN 0.284 nan 8.270 nan 0.000 0.636 126 W N 0.855 122.151 121.300 -0.007 0.000 2.301 126 W HA -0.243 4.417 4.660 -0.000 0.000 0.325 126 W C 1.218 177.745 176.519 0.013 0.000 1.250 126 W CA 0.795 58.145 57.345 0.008 0.000 1.261 126 W CB -0.210 29.265 29.460 0.024 0.000 1.157 126 W HN 0.376 nan 8.180 nan 0.000 0.473 127 D N 0.054 120.585 120.400 0.218 0.000 2.117 127 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 127 D C 1.815 178.163 176.300 0.079 0.000 0.987 127 D CA 1.719 55.796 54.000 0.129 0.000 0.829 127 D CB -0.390 40.464 40.800 0.090 0.000 0.961 127 D HN 0.169 nan 8.370 nan 0.000 0.460 128 E N 0.523 120.748 120.200 0.042 0.000 2.072 128 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 128 E C 2.014 178.630 176.600 0.026 0.000 0.985 128 E CA 1.149 57.558 56.400 0.015 0.000 0.801 128 E CB -0.351 29.337 29.700 -0.020 0.000 0.750 128 E HN 0.249 nan 8.360 nan 0.000 0.452 129 A N 1.160 124.004 122.820 0.040 0.000 1.933 129 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 129 A C 2.381 180.010 177.584 0.075 0.000 1.175 129 A CA 1.814 53.874 52.037 0.038 0.000 0.628 129 A CB -0.876 18.139 19.000 0.025 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.601 122.288 122.820 0.115 0.000 1.902 130 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 130 A C 2.240 179.864 177.584 0.067 0.000 1.181 130 A CA 1.849 53.964 52.037 0.131 0.000 0.623 130 A CB -0.923 18.160 19.000 0.138 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 V N 1.007 120.942 119.914 0.036 0.000 2.358 131 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 131 V C 2.499 178.586 176.094 -0.011 0.000 1.047 131 V CA 2.116 64.411 62.300 -0.008 0.000 1.035 131 V CB -0.876 30.945 31.823 -0.004 0.000 0.658 131 V HN 0.749 nan 8.190 nan 0.000 0.452 132 N N 0.160 118.873 118.700 0.022 0.000 2.142 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 132 N C 1.934 177.500 175.510 0.093 0.000 1.023 132 N CA 1.316 54.386 53.050 0.034 0.000 0.852 132 N CB -0.063 38.446 38.487 0.036 0.000 0.998 132 N HN 0.410 nan 8.380 nan 0.000 0.424 133 L N 0.948 122.268 121.223 0.162 0.000 2.127 133 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 133 L C 2.451 179.525 176.870 0.339 0.000 1.089 133 L CA 1.211 56.264 54.840 0.355 0.000 0.757 133 L CB -0.347 41.953 42.059 0.402 0.000 0.899 133 L HN 0.198 nan 8.230 nan 0.000 0.434 134 A N -0.606 122.216 122.820 0.003 0.000 2.119 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 134 A C 1.293 178.712 177.584 -0.274 0.000 1.153 134 A CA 0.752 52.500 52.037 -0.482 0.000 0.692 134 A CB -0.245 18.211 19.000 -0.906 0.000 0.799 134 A HN 0.273 nan 8.150 nan 0.000 0.458 135 K N 1.724 122.096 120.400 -0.047 0.000 2.518 135 K HA 0.261 4.580 4.320 -0.001 0.000 0.244 135 K C -0.662 175.975 176.600 0.063 0.000 1.232 135 K CA 0.180 56.469 56.287 0.003 0.000 1.189 135 K CB -0.041 32.450 32.500 -0.014 0.000 1.737 135 K HN 0.487 nan 8.250 nan 0.000 0.333 136 S N -1.170 114.628 115.700 0.164 0.000 2.570 136 S HA 0.283 4.752 4.470 -0.001 0.000 0.270 136 S C 0.536 175.298 174.600 0.270 0.000 1.149 136 S CA -1.166 57.157 58.200 0.205 0.000 0.837 136 S CB 2.005 65.466 63.200 0.436 0.000 1.124 136 S HN 0.461 nan 8.310 nan 0.000 0.465 137 R N -0.109 120.523 120.500 0.220 0.000 2.091 137 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 137 R C 1.861 178.346 176.300 0.309 0.000 1.136 137 R CA 2.149 58.377 56.100 0.213 0.000 0.959 137 R CB -0.510 29.889 30.300 0.165 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.756 122.187 121.300 0.219 0.000 2.290 138 W HA -0.341 4.319 4.660 -0.000 0.000 0.323 138 W C 1.922 178.565 176.519 0.207 0.000 1.260 138 W CA 2.165 59.652 57.345 0.238 0.000 1.266 138 W CB -1.082 28.593 29.460 0.359 0.000 1.149 138 W HN 0.224 nan 8.180 nan 0.000 0.482 139 Y N 1.427 121.744 120.300 0.028 0.000 2.145 139 Y HA -0.246 4.304 4.550 -0.001 0.000 0.286 139 Y C 2.267 178.085 175.900 -0.136 0.000 1.145 139 Y CA 2.770 60.718 58.100 -0.254 0.000 1.148 139 Y CB -1.022 37.402 38.460 -0.061 0.000 0.981 139 Y HN 0.040 nan 8.280 nan 0.000 0.507 140 N N -0.648 118.112 118.700 0.100 0.000 2.188 140 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 140 N C 1.679 177.146 175.510 -0.070 0.000 1.018 140 N CA 1.340 54.398 53.050 0.013 0.000 0.858 140 N CB -0.086 38.463 38.487 0.103 0.000 0.989 140 N HN 0.320 nan 8.380 nan 0.000 0.426 141 Q N -0.466 119.314 119.800 -0.033 0.000 2.096 141 Q HA 0.048 4.387 4.340 -0.001 0.000 0.197 141 Q C 0.520 176.463 176.000 -0.095 0.000 0.964 141 Q CA 1.132 56.916 55.803 -0.033 0.000 0.838 141 Q CB -0.204 28.558 28.738 0.041 0.000 0.906 141 Q HN 0.438 nan 8.270 nan 0.000 0.444 142 T N -1.826 112.624 114.554 -0.174 0.000 3.466 142 T HA 0.300 4.649 4.350 -0.001 0.000 0.297 142 T C -2.274 172.186 174.700 -0.400 0.000 1.640 142 T CA -1.567 60.405 62.100 -0.214 0.000 1.631 142 T CB 1.292 70.088 68.868 -0.121 0.000 0.928 142 T HN -0.066 nan 8.240 nan 0.000 0.688 143 P HA -0.120 nan 4.420 nan 0.000 0.216 143 P C 1.137 178.145 177.300 -0.487 0.000 1.153 143 P CA 1.179 63.861 63.100 -0.697 0.000 0.848 143 P CB 0.108 31.418 31.700 -0.650 0.000 0.787 144 N N -0.478 118.043 118.700 -0.298 0.000 2.142 144 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 144 N C 2.164 177.561 175.510 -0.189 0.000 1.023 144 N CA 0.559 53.486 53.050 -0.206 0.000 0.852 144 N CB -0.310 38.090 38.487 -0.144 0.000 0.998 144 N HN 0.093 nan 8.380 nan 0.000 0.424 145 R N 1.244 121.640 120.500 -0.173 0.000 2.066 145 R HA -0.021 4.318 4.340 -0.001 0.000 0.232 145 R C 2.179 178.396 176.300 -0.138 0.000 1.131 145 R CA 1.263 57.306 56.100 -0.094 0.000 0.955 145 R CB -0.222 30.082 30.300 0.007 0.000 0.851 145 R HN 0.144 nan 8.270 nan 0.000 0.432 146 A N 1.507 124.073 122.820 -0.424 0.000 1.908 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 146 A C 2.070 179.509 177.584 -0.243 0.000 1.181 146 A CA 1.755 53.332 52.037 -0.767 0.000 0.627 146 A CB -0.445 17.684 19.000 -1.453 0.000 0.818 146 A HN 0.375 nan 8.150 nan 0.000 0.445 147 K N -0.781 119.522 120.400 -0.161 0.000 2.063 147 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 147 K C 2.364 178.960 176.600 -0.007 0.000 1.048 147 K CA 1.533 57.820 56.287 -0.001 0.000 0.928 147 K CB -0.183 32.294 32.500 -0.038 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.202 120.656 120.500 -0.076 0.000 2.081 148 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 148 R C 2.292 178.624 176.300 0.053 0.000 1.131 148 R CA 1.353 57.374 56.100 -0.132 0.000 0.960 148 R CB -0.413 29.653 30.300 -0.391 0.000 0.856 148 R HN 0.036 nan 8.270 nan 0.000 0.436 149 V N 1.374 121.384 119.914 0.160 0.000 2.307 149 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 149 V C 2.292 178.503 176.094 0.194 0.000 1.045 149 V CA 1.651 64.078 62.300 0.212 0.000 1.024 149 V CB -0.386 31.684 31.823 0.413 0.000 0.651 149 V HN 0.252 nan 8.190 nan 0.000 0.449 150 I N 0.054 120.814 120.570 0.316 0.000 2.208 150 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 150 I C 2.569 178.819 176.117 0.222 0.000 1.097 150 I CA 1.947 63.465 61.300 0.362 0.000 1.363 150 I CB -0.582 37.596 38.000 0.298 0.000 1.051 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.092 114.533 114.554 0.119 0.000 2.788 151 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 151 T C 1.868 176.572 174.700 0.007 0.000 1.044 151 T CA 1.989 64.123 62.100 0.057 0.000 1.139 151 T CB -0.324 68.557 68.868 0.022 0.000 0.867 151 T HN 0.399 nan 8.240 nan 0.000 0.454 152 T N 1.346 115.886 114.554 -0.023 0.000 2.746 152 T HA -0.015 4.334 4.350 -0.001 0.000 0.267 152 T C 1.586 176.140 174.700 -0.243 0.000 1.039 152 T CA 1.076 63.071 62.100 -0.175 0.000 1.142 152 T CB -0.509 68.235 68.868 -0.208 0.000 0.866 152 T HN 0.408 nan 8.240 nan 0.000 0.444 153 F N 0.779 120.666 119.950 -0.106 0.000 2.259 153 F HA 0.062 4.589 4.527 -0.001 0.000 0.298 153 F C 2.785 178.444 175.800 -0.237 0.000 1.088 153 F CA 0.534 58.437 58.000 -0.162 0.000 1.358 153 F CB -0.044 38.967 39.000 0.018 0.000 1.040 153 F HN -0.048 nan 8.300 nan 0.000 0.505 154 R N 0.182 120.740 120.500 0.098 0.000 2.070 154 R HA -0.161 4.178 4.340 -0.001 0.000 0.233 154 R C 2.267 178.498 176.300 -0.115 0.000 1.137 154 R CA 2.144 58.279 56.100 0.058 0.000 0.945 154 R CB -0.457 29.901 30.300 0.097 0.000 0.845 154 R HN 0.338 nan 8.270 nan 0.000 0.430 155 T N -4.459 110.001 114.554 -0.156 0.000 3.040 155 T HA 0.177 4.526 4.350 -0.001 0.000 0.252 155 T C 1.301 175.821 174.700 -0.301 0.000 1.064 155 T CA 0.651 62.640 62.100 -0.184 0.000 1.110 155 T CB 0.589 69.395 68.868 -0.103 0.000 0.921 155 T HN 0.416 nan 8.240 nan 0.000 0.480 156 G N 1.666 110.230 108.800 -0.392 0.000 2.143 156 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.248 156 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.248 156 G C 0.230 174.896 174.900 -0.391 0.000 0.991 156 G CA 0.775 45.610 45.100 -0.442 0.000 0.689 156 G HN 1.287 nan 8.290 nan 0.000 0.522 157 T N -4.579 109.768 114.554 -0.345 0.000 2.864 157 T HA 0.591 4.940 4.350 -0.001 0.000 0.289 157 T C 0.300 174.825 174.700 -0.292 0.000 1.082 157 T CA -0.517 61.410 62.100 -0.288 0.000 1.009 157 T CB 1.344 70.154 68.868 -0.097 0.000 1.234 157 T HN 0.321 nan 8.240 nan 0.000 0.526 158 W N 0.367 121.668 121.300 0.001 0.000 3.325 158 W HA 0.254 4.913 4.660 -0.001 0.000 0.370 158 W C 0.868 177.443 176.519 0.093 0.000 1.169 158 W CA -0.597 56.784 57.345 0.060 0.000 1.874 158 W CB 0.059 29.537 29.460 0.030 0.000 1.076 158 W HN 0.729 nan 8.180 nan 0.000 0.684 159 D N 0.960 121.486 120.400 0.210 0.000 2.172 159 D HA -0.236 4.403 4.640 -0.001 0.000 0.196 159 D C 2.213 178.581 176.300 0.113 0.000 0.999 159 D CA 1.819 55.901 54.000 0.137 0.000 0.856 159 D CB -0.558 40.278 40.800 0.061 0.000 0.934 159 D HN 0.215 nan 8.370 nan 0.000 0.453 160 A N -0.643 122.235 122.820 0.096 0.000 2.121 160 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 160 A C 1.335 178.787 177.584 -0.219 0.000 1.154 160 A CA 0.845 52.835 52.037 -0.079 0.000 0.679 160 A CB -0.513 18.393 19.000 -0.156 0.000 0.795 160 A HN 0.298 nan 8.150 nan 0.000 0.458 161 Y N -1.171 119.195 120.300 0.110 0.000 2.467 161 Y HA 0.206 4.755 4.550 -0.002 0.000 0.250 161 Y C 1.818 177.744 175.900 0.045 0.000 1.155 161 Y CA 0.169 58.319 58.100 0.083 0.000 1.249 161 Y CB 0.412 38.942 38.460 0.118 0.000 1.146 161 Y HN 0.152 nan 8.280 nan 0.000 0.524 162 K N 0.013 120.512 120.400 0.166 0.000 2.486 162 K HA -0.039 4.280 4.320 -0.001 0.000 0.194 162 K C 1.032 177.662 176.600 0.050 0.000 1.033 162 K CA 0.428 56.775 56.287 0.101 0.000 1.004 162 K CB 0.092 32.655 32.500 0.105 0.000 0.798 162 K HN 0.229 nan 8.250 nan 0.000 0.495 163 N N 0.174 118.896 118.700 0.035 0.000 2.148 163 N HA -0.039 4.700 4.740 -0.001 0.000 0.186 163 N C 0.301 175.814 175.510 0.005 0.000 1.031 163 N CA 0.780 53.835 53.050 0.007 0.000 0.848 163 N CB 0.049 38.524 38.487 -0.020 0.000 1.005 163 N HN -0.066 nan 8.380 nan 0.000 0.427 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.015 0.000 0.813 164 L CB 0.000 42.067 42.059 0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502