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 168l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWYN 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 0.000 175.821 176.300 -0.798 0.000 1.140 1 M CA 0.000 54.876 55.300 -0.706 0.000 0.988 1 M CB 0.000 31.920 32.600 -1.133 0.000 1.302 2 N N -0.295 117.835 118.700 -0.950 0.000 3.339 2 N HA 0.249 4.990 4.740 0.000 0.000 0.275 2 N C -0.304 174.881 175.510 -0.542 0.000 1.514 2 N CA -0.436 52.268 53.050 -0.577 0.000 0.879 2 N CB 0.339 38.708 38.487 -0.197 0.000 1.557 2 N HN 0.749 nan 8.380 nan 0.000 0.524 3 I N -0.436 120.073 120.570 -0.102 0.000 2.226 3 I HA -0.058 4.112 4.170 0.000 0.000 0.245 3 I C 1.874 177.911 176.117 -0.133 0.000 1.100 3 I CA 1.106 62.429 61.300 0.037 0.000 1.374 3 I CB -0.176 37.980 38.000 0.258 0.000 1.057 3 I HN 0.498 nan 8.210 nan 0.000 0.413 4 F N 1.708 121.468 119.950 -0.317 0.000 2.202 4 F HA -0.224 4.303 4.527 0.001 0.000 0.301 4 F C 2.322 177.726 175.800 -0.661 0.000 1.082 4 F CA 1.658 59.166 58.000 -0.820 0.000 1.313 4 F CB -0.254 38.467 39.000 -0.465 0.000 1.024 4 F HN 0.117 nan 8.300 nan 0.000 0.495 5 E N 0.191 120.066 120.200 -0.540 0.000 2.028 5 E HA -0.239 4.111 4.350 0.000 0.000 0.190 5 E C 2.365 178.585 176.600 -0.633 0.000 0.984 5 E CA 1.348 57.381 56.400 -0.612 0.000 0.800 5 E CB -0.840 28.584 29.700 -0.459 0.000 0.758 5 E HN 0.537 nan 8.360 nan 0.000 0.448 6 M N 0.525 119.727 119.600 -0.664 0.000 2.151 6 M HA -0.251 4.229 4.480 0.000 0.000 0.256 6 M C 1.908 177.893 176.300 -0.526 0.000 1.072 6 M CA 1.744 56.602 55.300 -0.735 0.000 1.090 6 M CB -0.188 32.077 32.600 -0.559 0.000 1.294 6 M HN 0.044 nan 8.290 nan 0.000 0.415 7 L N -0.344 120.577 121.223 -0.503 0.000 2.551 7 L HA -0.062 4.278 4.340 0.000 0.000 0.228 7 L C 2.566 179.167 176.870 -0.448 0.000 1.153 7 L CA 0.532 55.130 54.840 -0.404 0.000 0.851 7 L CB -0.809 41.023 42.059 -0.378 0.000 0.959 7 L HN 0.359 nan 8.230 nan 0.000 0.451 8 R N 0.774 120.907 120.500 -0.612 0.000 2.052 8 R HA -0.080 4.260 4.340 0.000 0.000 0.226 8 R C 2.205 178.324 176.300 -0.301 0.000 1.145 8 R CA 1.533 57.307 56.100 -0.543 0.000 0.952 8 R CB -0.290 29.565 30.300 -0.742 0.000 0.847 8 R HN 0.179 nan 8.270 nan 0.000 0.431 9 I N 2.258 122.676 120.570 -0.253 0.000 2.194 9 I HA -0.267 3.904 4.170 0.000 0.000 0.246 9 I C 1.989 178.088 176.117 -0.030 0.000 1.093 9 I CA 1.605 62.847 61.300 -0.095 0.000 1.355 9 I CB -0.619 37.404 38.000 0.038 0.000 1.046 9 I HN 0.162 nan 8.210 nan 0.000 0.413 10 D N -0.468 119.912 120.400 -0.033 0.000 2.277 10 D HA -0.057 4.583 4.640 0.000 0.000 0.208 10 D C 1.884 178.209 176.300 0.042 0.000 0.962 10 D CA 0.812 54.839 54.000 0.044 0.000 0.865 10 D CB 0.299 41.140 40.800 0.069 0.000 0.939 10 D HN 0.405 nan 8.370 nan 0.000 0.510 11 E N -0.963 119.237 120.200 0.001 0.000 2.653 11 E HA 0.219 4.569 4.350 0.000 0.000 0.218 11 E C 0.614 177.225 176.600 0.017 0.000 0.911 11 E CA 0.219 56.647 56.400 0.047 0.000 1.355 11 E CB 1.901 31.648 29.700 0.079 0.000 1.314 11 E HN 0.129 nan 8.360 nan 0.000 0.686 12 G N 1.998 110.768 108.800 -0.050 0.000 2.825 12 G HA2 -0.249 3.712 3.960 0.000 0.000 0.684 12 G HA3 -0.249 3.712 3.960 0.000 0.000 0.684 12 G C -0.869 173.992 174.900 -0.066 0.000 1.528 12 G CA -0.186 44.867 45.100 -0.078 0.000 0.963 12 G HN 0.081 nan 8.290 nan 0.000 0.577 13 L N 1.420 122.588 121.223 -0.093 0.000 2.313 13 L HA 0.840 5.180 4.340 0.000 0.000 0.283 13 L C 0.135 176.989 176.870 -0.026 0.000 1.013 13 L CA -0.784 54.025 54.840 -0.051 0.000 0.816 13 L CB 1.432 43.430 42.059 -0.101 0.000 1.236 13 L HN 0.659 nan 8.230 nan 0.000 0.419 14 R N 5.745 126.270 120.500 0.042 0.000 2.451 14 R HA 0.371 4.711 4.340 0.000 0.000 0.307 14 R C 0.143 176.525 176.300 0.137 0.000 0.965 14 R CA -0.443 55.673 56.100 0.027 0.000 0.865 14 R CB 1.579 31.832 30.300 -0.078 0.000 1.174 14 R HN 0.766 nan 8.270 nan 0.000 0.455 15 L N 1.021 122.302 121.223 0.097 0.000 2.509 15 L HA 0.162 4.502 4.340 0.000 0.000 0.222 15 L C 0.655 177.597 176.870 0.119 0.000 1.123 15 L CA 0.942 55.846 54.840 0.106 0.000 0.856 15 L CB 0.084 42.184 42.059 0.068 0.000 0.985 15 L HN 0.218 nan 8.230 nan 0.000 0.456 16 K N 0.386 120.873 120.400 0.145 0.000 2.164 16 K HA 0.435 4.755 4.320 0.000 0.000 0.258 16 K C -0.256 176.500 176.600 0.260 0.000 0.951 16 K CA -0.749 55.630 56.287 0.153 0.000 0.844 16 K CB 1.937 34.510 32.500 0.120 0.000 1.099 16 K HN -0.151 nan 8.250 nan 0.000 0.435 17 I N 4.035 124.722 120.570 0.195 0.000 2.932 17 I HA -0.113 4.057 4.170 0.000 0.000 0.295 17 I C -0.143 176.175 176.117 0.336 0.000 1.227 17 I CA 0.770 62.187 61.300 0.195 0.000 1.429 17 I CB 0.047 38.095 38.000 0.080 0.000 1.339 17 I HN 0.586 nan 8.210 nan 0.000 0.589 18 Y N 3.044 123.478 120.300 0.224 0.000 2.764 18 Y HA 0.609 5.159 4.550 0.000 0.000 0.331 18 Y C -1.504 174.503 175.900 0.179 0.000 1.280 18 Y CA -1.571 56.646 58.100 0.195 0.000 1.065 18 Y CB 0.868 39.398 38.460 0.117 0.000 1.319 18 Y HN 0.228 nan 8.280 nan 0.000 0.453 19 K N 1.923 122.454 120.400 0.218 0.000 2.182 19 K HA 0.285 4.605 4.320 0.000 0.000 0.262 19 K C -1.200 175.483 176.600 0.139 0.000 0.957 19 K CA -0.847 55.426 56.287 -0.023 0.000 0.842 19 K CB 1.524 33.947 32.500 -0.128 0.000 1.099 19 K HN 0.821 nan 8.250 nan 0.000 0.438 20 D N 0.293 120.711 120.400 0.030 0.000 2.478 20 D HA -0.013 4.627 4.640 0.000 0.000 0.269 20 D C 1.050 177.377 176.300 0.044 0.000 1.232 20 D CA -0.379 53.700 54.000 0.130 0.000 1.059 20 D CB -0.010 40.864 40.800 0.123 0.000 1.104 20 D HN 0.539 nan 8.370 nan 0.000 0.566 21 T N -2.247 112.339 114.554 0.055 0.000 2.778 21 T HA -0.205 4.145 4.350 0.000 0.000 0.269 21 T C 0.973 175.639 174.700 -0.056 0.000 1.050 21 T CA 1.229 63.337 62.100 0.012 0.000 1.137 21 T CB -0.378 68.511 68.868 0.035 0.000 0.860 21 T HN 0.543 nan 8.240 nan 0.000 0.468 22 E N 0.991 121.137 120.200 -0.090 0.000 2.394 22 E HA 0.326 4.676 4.350 0.000 0.000 0.191 22 E C 1.454 177.696 176.600 -0.597 0.000 1.044 22 E CA 0.109 56.336 56.400 -0.289 0.000 0.939 22 E CB -0.082 29.510 29.700 -0.180 0.000 1.089 22 E HN 0.660 nan 8.360 nan 0.000 0.456 23 G N 1.432 110.029 108.800 -0.337 0.000 2.200 23 G HA2 -0.326 3.634 3.960 0.000 0.000 0.268 23 G HA3 -0.326 3.634 3.960 0.000 0.000 0.268 23 G C 0.005 174.645 174.900 -0.433 0.000 0.986 23 G CA 0.612 45.499 45.100 -0.356 0.000 0.677 23 G HN 0.276 nan 8.290 nan 0.000 0.532 24 Y N -0.512 119.659 120.300 -0.215 0.000 2.346 24 Y HA 0.497 5.047 4.550 0.001 0.000 0.330 24 Y C 0.974 176.674 175.900 -0.332 0.000 1.178 24 Y CA -1.442 56.508 58.100 -0.250 0.000 1.331 24 Y CB 0.254 38.633 38.460 -0.135 0.000 1.253 24 Y HN 0.171 nan 8.280 nan 0.000 0.529 25 Y N 1.550 121.908 120.300 0.096 0.000 2.632 25 Y HA 0.177 4.727 4.550 0.000 0.000 0.329 25 Y C 0.726 176.532 175.900 -0.156 0.000 1.174 25 Y CA 0.291 58.363 58.100 -0.046 0.000 1.469 25 Y CB 0.118 38.568 38.460 -0.017 0.000 1.242 25 Y HN 0.490 nan 8.280 nan 0.000 0.540 26 T N 4.791 119.214 114.554 -0.218 0.000 2.896 26 T HA 0.734 5.085 4.350 0.000 0.000 0.297 26 T C -1.111 173.291 174.700 -0.497 0.000 1.108 26 T CA -0.688 61.151 62.100 -0.434 0.000 1.004 26 T CB 1.819 70.290 68.868 -0.662 0.000 1.159 26 T HN 0.523 nan 8.240 nan 0.000 0.499 27 I N -0.232 120.291 120.570 -0.079 0.000 3.149 27 I HA 0.549 4.719 4.170 0.000 0.000 0.310 27 I C 0.373 176.692 176.117 0.336 0.000 1.343 27 I CA 0.100 61.525 61.300 0.208 0.000 0.955 27 I CB 1.802 39.906 38.000 0.173 0.000 1.309 27 I HN 0.923 nan 8.210 nan 0.000 0.478 28 G N 3.847 112.845 108.800 0.331 0.000 2.552 28 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 28 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 28 G C 0.050 175.148 174.900 0.329 0.000 1.234 28 G CA 0.147 45.425 45.100 0.297 0.000 0.944 28 G HN 0.707 nan 8.290 nan 0.000 0.568 29 I N 2.638 123.405 120.570 0.328 0.000 3.525 29 I HA 0.391 4.562 4.170 0.000 0.000 0.311 29 I C 1.618 177.986 176.117 0.418 0.000 1.329 29 I CA 1.022 62.499 61.300 0.296 0.000 1.382 29 I CB -0.923 37.183 38.000 0.177 0.000 1.328 29 I HN 1.808 nan 8.210 nan 0.000 0.493 30 G N 1.282 110.321 108.800 0.398 0.000 2.167 30 G HA2 -0.277 3.683 3.960 0.000 0.000 0.194 30 G HA3 -0.277 3.683 3.960 0.000 0.000 0.194 30 G C -0.009 175.036 174.900 0.242 0.000 1.027 30 G CA -0.551 44.744 45.100 0.325 0.000 0.717 30 G HN 0.607 nan 8.290 nan 0.000 0.501 31 H N -0.057 119.115 119.070 0.171 0.000 2.723 31 H HA 0.614 5.171 4.556 0.000 0.000 0.294 31 H C 0.588 175.933 175.328 0.029 0.000 1.079 31 H CA -0.564 55.546 56.048 0.102 0.000 1.411 31 H CB 0.667 30.503 29.762 0.123 0.000 1.439 31 H HN 0.314 nan 8.280 nan 0.000 0.474 32 L N 5.633 126.594 121.223 -0.437 0.000 2.426 32 L HA 0.051 4.392 4.340 0.000 0.000 0.271 32 L C 0.343 177.031 176.870 -0.304 0.000 1.169 32 L CA 0.307 54.969 54.840 -0.297 0.000 0.836 32 L CB 0.503 42.395 42.059 -0.279 0.000 1.112 32 L HN 0.823 nan 8.230 nan 0.000 0.465 33 L N 1.849 123.013 121.223 -0.098 0.000 2.362 33 L HA 0.274 4.614 4.340 0.000 0.000 0.204 33 L C 0.557 177.413 176.870 -0.023 0.000 1.060 33 L CA 0.540 55.377 54.840 -0.005 0.000 0.827 33 L CB 0.403 42.504 42.059 0.070 0.000 1.027 33 L HN 0.740 nan 8.230 nan 0.000 0.474 34 T N -1.952 112.591 114.554 -0.019 0.000 2.774 34 T HA 0.153 4.504 4.350 0.000 0.000 0.325 34 T C -0.567 174.113 174.700 -0.034 0.000 1.753 34 T CA -0.579 61.504 62.100 -0.027 0.000 1.024 34 T CB 1.382 70.272 68.868 0.036 0.000 1.628 34 T HN -0.013 nan 8.240 nan 0.000 0.497 35 K N 0.642 120.988 120.400 -0.089 0.000 2.354 35 K HA 0.273 4.593 4.320 0.000 0.000 0.194 35 K C 0.453 177.152 176.600 0.165 0.000 1.045 35 K CA -0.039 56.215 56.287 -0.055 0.000 1.026 35 K CB 0.384 32.693 32.500 -0.318 0.000 0.866 35 K HN 0.535 nan 8.250 nan 0.000 0.530 36 S N 2.853 118.621 115.700 0.113 0.000 2.558 36 S HA 0.029 4.499 4.470 0.000 0.000 0.288 36 S C -1.877 172.829 174.600 0.177 0.000 1.318 36 S CA -0.939 57.332 58.200 0.118 0.000 1.056 36 S CB 0.442 63.692 63.200 0.084 0.000 0.853 36 S HN 0.056 nan 8.310 nan 0.000 0.505 37 P HA -0.015 nan 4.420 nan 0.000 0.231 37 P C 0.450 177.890 177.300 0.233 0.000 1.158 37 P CA 0.535 63.730 63.100 0.158 0.000 0.763 37 P CB -0.211 31.542 31.700 0.089 0.000 0.805 38 S N 0.189 115.995 115.700 0.177 0.000 2.528 38 S HA 0.108 4.578 4.470 0.000 0.000 0.277 38 S C 0.986 175.625 174.600 0.064 0.000 1.297 38 S CA -0.687 57.586 58.200 0.122 0.000 1.052 38 S CB 0.456 63.688 63.200 0.052 0.000 0.917 38 S HN -0.071 nan 8.310 nan 0.000 0.492 39 L N 4.193 125.394 121.223 -0.036 0.000 2.376 39 L HA 0.043 4.383 4.340 0.000 0.000 0.219 39 L C 2.109 178.799 176.870 -0.299 0.000 1.133 39 L CA 1.702 56.282 54.840 -0.434 0.000 0.816 39 L CB -0.921 40.976 42.059 -0.270 0.000 0.933 39 L HN 0.931 nan 8.230 nan 0.000 0.449 40 N N 0.554 119.176 118.700 -0.129 0.000 2.135 40 N HA -0.152 4.589 4.740 0.000 0.000 0.186 40 N C 1.813 177.277 175.510 -0.076 0.000 1.027 40 N CA 1.682 54.683 53.050 -0.082 0.000 0.849 40 N CB -0.203 38.262 38.487 -0.037 0.000 1.002 40 N HN 0.416 nan 8.380 nan 0.000 0.425 41 A N 1.174 123.963 122.820 -0.052 0.000 1.883 41 A HA -0.009 4.311 4.320 0.000 0.000 0.217 41 A C 2.522 180.077 177.584 -0.049 0.000 1.186 41 A CA 2.495 54.515 52.037 -0.028 0.000 0.624 41 A CB -1.341 17.665 19.000 0.010 0.000 0.822 41 A HN 0.542 nan 8.150 nan 0.000 0.444 42 A N -0.236 122.521 122.820 -0.105 0.000 1.842 42 A HA -0.250 4.070 4.320 0.000 0.000 0.217 42 A C 2.088 179.604 177.584 -0.114 0.000 1.206 42 A CA 2.236 54.191 52.037 -0.136 0.000 0.630 42 A CB -0.719 18.030 19.000 -0.420 0.000 0.839 42 A HN 0.512 nan 8.150 nan 0.000 0.447 43 K N 0.038 120.344 120.400 -0.156 0.000 2.173 43 K HA -0.176 4.145 4.320 0.000 0.000 0.207 43 K C 2.319 178.888 176.600 -0.051 0.000 1.046 43 K CA 1.820 58.050 56.287 -0.095 0.000 0.929 43 K CB -0.200 32.243 32.500 -0.095 0.000 0.720 43 K HN 0.705 nan 8.250 nan 0.000 0.453 44 S N 0.074 115.747 115.700 -0.045 0.000 2.470 44 S HA 0.002 4.472 4.470 0.000 0.000 0.225 44 S C 1.624 176.216 174.600 -0.013 0.000 1.006 44 S CA 0.323 58.508 58.200 -0.025 0.000 0.934 44 S CB 0.091 63.278 63.200 -0.021 0.000 0.778 44 S HN 0.137 nan 8.310 nan 0.000 0.517 45 E N 1.355 121.549 120.200 -0.011 0.000 2.046 45 E HA 0.000 4.350 4.350 0.000 0.000 0.190 45 E C 1.941 178.552 176.600 0.020 0.000 0.982 45 E CA 0.678 57.083 56.400 0.008 0.000 0.800 45 E CB -0.677 29.032 29.700 0.014 0.000 0.756 45 E HN 0.446 nan 8.360 nan 0.000 0.449 46 L N 2.450 123.682 121.223 0.015 0.000 1.934 46 L HA -0.248 4.093 4.340 0.000 0.000 0.227 46 L C 1.618 178.491 176.870 0.006 0.000 1.084 46 L CA 2.201 57.053 54.840 0.020 0.000 0.790 46 L CB -1.133 40.929 42.059 0.006 0.000 0.896 46 L HN -0.009 nan 8.230 nan 0.000 0.437 47 D N -0.388 120.010 120.400 -0.004 0.000 2.263 47 D HA -0.261 4.379 4.640 0.000 0.000 0.193 47 D C 2.171 178.467 176.300 -0.006 0.000 1.013 47 D CA 1.719 55.714 54.000 -0.007 0.000 0.892 47 D CB -0.111 40.682 40.800 -0.010 0.000 0.909 47 D HN 0.462 nan 8.370 nan 0.000 0.449 48 K N -0.072 120.326 120.400 -0.002 0.000 2.031 48 K HA 0.031 4.351 4.320 0.000 0.000 0.205 48 K C 2.187 178.787 176.600 -0.001 0.000 1.049 48 K CA 0.915 57.202 56.287 -0.001 0.000 0.939 48 K CB -0.155 32.347 32.500 0.002 0.000 0.717 48 K HN 0.078 nan 8.250 nan 0.000 0.438 49 A N 2.015 124.839 122.820 0.006 0.000 1.865 49 A HA -0.183 4.137 4.320 0.000 0.000 0.217 49 A C 2.105 179.672 177.584 -0.029 0.000 1.191 49 A CA 2.012 54.047 52.037 -0.003 0.000 0.623 49 A CB -0.620 18.384 19.000 0.006 0.000 0.826 49 A HN 0.438 nan 8.150 nan 0.000 0.444 50 I N -3.103 117.449 120.570 -0.030 0.000 3.578 50 I HA 0.433 4.603 4.170 0.000 0.000 0.295 50 I C 1.124 177.226 176.117 -0.025 0.000 1.280 50 I CA 0.671 61.950 61.300 -0.035 0.000 1.347 50 I CB -0.558 37.422 38.000 -0.035 0.000 1.051 50 I HN 0.531 nan 8.210 nan 0.000 0.460 51 G N 2.233 111.022 108.800 -0.018 0.000 2.333 51 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 51 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 51 G C 0.146 175.039 174.900 -0.013 0.000 1.059 51 G CA 0.489 45.580 45.100 -0.015 0.000 1.050 51 G HN 1.065 nan 8.290 nan 0.000 0.508 52 R N -2.410 118.083 120.500 -0.011 0.000 3.000 52 R HA 0.293 4.633 4.340 0.000 0.000 0.280 52 R C -0.610 175.684 176.300 -0.009 0.000 0.950 52 R CA -0.424 55.670 56.100 -0.010 0.000 0.822 52 R CB -0.361 29.933 30.300 -0.010 0.000 1.445 52 R HN 0.350 nan 8.270 nan 0.000 0.492 53 N N 0.297 118.993 118.700 -0.008 0.000 2.671 53 N HA 0.173 4.914 4.740 0.000 0.000 0.274 53 N C -0.002 175.505 175.510 -0.005 0.000 1.188 53 N CA -0.503 52.543 53.050 -0.007 0.000 1.065 53 N CB 0.622 39.105 38.487 -0.006 0.000 1.415 53 N HN 0.564 nan 8.380 nan 0.000 0.511 54 C N 0.343 119.639 119.300 -0.005 0.000 2.519 54 C HA 0.196 4.656 4.460 0.000 0.000 0.281 54 C C 1.067 176.057 174.990 -0.001 0.000 1.331 54 C CA -0.282 58.735 59.018 -0.002 0.000 1.725 54 C CB -1.253 26.488 27.740 0.000 0.000 2.079 54 C HN 0.935 nan 8.230 nan 0.000 0.496 55 N N -0.035 118.662 118.700 -0.006 0.000 2.746 55 N HA -0.122 4.619 4.740 0.000 0.000 0.250 55 N C 0.791 176.300 175.510 -0.003 0.000 1.055 55 N CA 1.302 54.348 53.050 -0.007 0.000 0.699 55 N CB -1.300 37.185 38.487 -0.003 0.000 0.919 55 N HN 0.944 nan 8.380 nan 0.000 0.548 56 G N -2.310 106.486 108.800 -0.007 0.000 2.270 56 G HA2 -0.340 3.620 3.960 0.000 0.000 0.268 56 G HA3 -0.340 3.620 3.960 0.000 0.000 0.268 56 G C 0.124 175.042 174.900 0.031 0.000 0.982 56 G CA 0.896 45.998 45.100 0.003 0.000 0.628 56 G HN 1.051 nan 8.290 nan 0.000 0.544 57 V N 2.349 122.280 119.914 0.028 0.000 2.398 57 V HA 0.714 4.834 4.120 0.000 0.000 0.286 57 V C 0.731 176.844 176.094 0.033 0.000 1.026 57 V CA -0.472 61.851 62.300 0.040 0.000 0.868 57 V CB 1.427 33.270 31.823 0.034 0.000 0.982 57 V HN 0.645 nan 8.190 nan 0.000 0.443 58 I N 1.240 121.836 120.570 0.044 0.000 3.100 58 I HA 0.860 5.031 4.170 0.000 0.000 0.312 58 I C 0.241 176.378 176.117 0.034 0.000 1.063 58 I CA -0.436 60.884 61.300 0.033 0.000 1.031 58 I CB 2.261 40.284 38.000 0.039 0.000 1.243 58 I HN 0.610 nan 8.210 nan 0.000 0.483 59 T N 0.129 114.696 114.554 0.022 0.000 2.943 59 T HA 0.283 4.633 4.350 0.000 0.000 0.284 59 T C 0.977 175.697 174.700 0.033 0.000 1.015 59 T CA -0.578 61.535 62.100 0.021 0.000 1.042 59 T CB 1.432 70.302 68.868 0.004 0.000 1.055 59 T HN 0.728 nan 8.240 nan 0.000 0.500 60 K N 1.248 121.676 120.400 0.047 0.000 2.077 60 K HA -0.166 4.154 4.320 0.000 0.000 0.213 60 K C 1.643 178.253 176.600 0.016 0.000 1.051 60 K CA 2.184 58.525 56.287 0.090 0.000 0.929 60 K CB -0.606 31.946 32.500 0.087 0.000 0.715 60 K HN 0.712 nan 8.250 nan 0.000 0.451 61 D N 0.578 120.957 120.400 -0.036 0.000 2.103 61 D HA -0.178 4.463 4.640 0.000 0.000 0.190 61 D C 1.892 178.115 176.300 -0.129 0.000 0.997 61 D CA 1.318 55.256 54.000 -0.104 0.000 0.833 61 D CB -0.098 40.660 40.800 -0.071 0.000 0.961 61 D HN 0.428 nan 8.370 nan 0.000 0.447 62 E N 1.124 121.283 120.200 -0.068 0.000 2.070 62 E HA -0.195 4.155 4.350 0.000 0.000 0.197 62 E C 2.197 178.759 176.600 -0.063 0.000 1.004 62 E CA 1.148 57.512 56.400 -0.060 0.000 0.805 62 E CB -0.156 29.527 29.700 -0.029 0.000 0.744 62 E HN 0.208 nan 8.360 nan 0.000 0.451 63 A N 1.737 124.550 122.820 -0.011 0.000 1.859 63 A HA -0.344 3.976 4.320 0.000 0.000 0.217 63 A C 2.168 179.760 177.584 0.015 0.000 1.198 63 A CA 2.052 54.137 52.037 0.080 0.000 0.629 63 A CB -0.776 18.361 19.000 0.228 0.000 0.830 63 A HN 0.374 nan 8.150 nan 0.000 0.446 64 E N 0.175 120.150 120.200 -0.376 0.000 2.097 64 E HA -0.347 4.003 4.350 0.000 0.000 0.196 64 E C 1.982 178.410 176.600 -0.287 0.000 1.000 64 E CA 2.060 57.871 56.400 -0.981 0.000 0.804 64 E CB -0.167 28.584 29.700 -1.582 0.000 0.740 64 E HN 0.656 nan 8.360 nan 0.000 0.454 65 K N 0.871 121.151 120.400 -0.200 0.000 2.002 65 K HA -0.163 4.157 4.320 0.000 0.000 0.209 65 K C 2.170 178.733 176.600 -0.062 0.000 1.048 65 K CA 1.790 58.012 56.287 -0.108 0.000 0.930 65 K CB -0.667 31.774 32.500 -0.098 0.000 0.714 65 K HN 0.235 nan 8.250 nan 0.000 0.438 66 L N -0.128 121.048 121.223 -0.078 0.000 2.013 66 L HA -0.163 4.177 4.340 0.000 0.000 0.212 66 L C 2.551 179.436 176.870 0.024 0.000 1.073 66 L CA 1.783 56.527 54.840 -0.159 0.000 0.753 66 L CB -0.602 41.262 42.059 -0.325 0.000 0.890 66 L HN 0.250 nan 8.230 nan 0.000 0.432 67 F N 1.359 121.328 119.950 0.031 0.000 2.065 67 F HA -0.297 4.230 4.527 0.000 0.000 0.298 67 F C 2.173 178.057 175.800 0.140 0.000 1.112 67 F CA 2.188 60.291 58.000 0.172 0.000 1.212 67 F CB -0.570 38.605 39.000 0.292 0.000 0.975 67 F HN 0.148 nan 8.300 nan 0.000 0.476 68 N N -0.163 118.552 118.700 0.025 0.000 2.060 68 N HA -0.294 4.447 4.740 0.000 0.000 0.195 68 N C 1.770 177.214 175.510 -0.110 0.000 1.028 68 N CA 1.778 54.775 53.050 -0.087 0.000 0.861 68 N CB -0.359 38.125 38.487 -0.005 0.000 1.029 68 N HN 0.534 nan 8.380 nan 0.000 0.428 69 Q N 0.674 120.449 119.800 -0.043 0.000 2.077 69 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 69 Q C 1.218 177.214 176.000 -0.008 0.000 0.989 69 Q CA 1.327 57.124 55.803 -0.010 0.000 0.853 69 Q CB -0.203 28.554 28.738 0.032 0.000 0.907 69 Q HN 0.414 nan 8.270 nan 0.000 0.418 70 D N 0.427 120.837 120.400 0.016 0.000 2.116 70 D HA -0.138 4.503 4.640 0.000 0.000 0.193 70 D C 2.073 178.389 176.300 0.027 0.000 0.998 70 D CA 1.034 55.062 54.000 0.047 0.000 0.836 70 D CB -0.331 40.597 40.800 0.214 0.000 0.951 70 D HN 0.047 nan 8.370 nan 0.000 0.449 71 V N 1.419 121.239 119.914 -0.157 0.000 2.255 71 V HA -0.263 3.857 4.120 0.000 0.000 0.247 71 V C 1.963 178.048 176.094 -0.014 0.000 1.051 71 V CA 1.938 64.167 62.300 -0.118 0.000 1.018 71 V CB -0.501 31.147 31.823 -0.292 0.000 0.641 71 V HN 0.074 nan 8.190 nan 0.000 0.445 72 D N 0.308 120.682 120.400 -0.043 0.000 2.126 72 D HA -0.201 4.440 4.640 0.000 0.000 0.190 72 D C 2.221 178.507 176.300 -0.022 0.000 1.001 72 D CA 1.941 55.928 54.000 -0.022 0.000 0.841 72 D CB -0.568 40.220 40.800 -0.020 0.000 0.949 72 D HN 0.434 nan 8.370 nan 0.000 0.446 73 A N 0.998 123.803 122.820 -0.025 0.000 1.873 73 A HA -0.143 4.177 4.320 0.000 0.000 0.218 73 A C 2.351 179.910 177.584 -0.041 0.000 1.193 73 A CA 2.998 55.012 52.037 -0.038 0.000 0.629 73 A CB -1.113 17.855 19.000 -0.053 0.000 0.826 73 A HN 0.262 nan 8.150 nan 0.000 0.447 74 A N -0.629 122.178 122.820 -0.021 0.000 1.873 74 A HA -0.101 4.219 4.320 0.000 0.000 0.218 74 A C 2.272 179.851 177.584 -0.008 0.000 1.193 74 A CA 2.239 54.277 52.037 0.002 0.000 0.629 74 A CB -1.221 17.844 19.000 0.108 0.000 0.826 74 A HN 0.526 nan 8.150 nan 0.000 0.447 75 V N -0.215 119.695 119.914 -0.006 0.000 2.255 75 V HA -0.326 3.794 4.120 0.000 0.000 0.247 75 V C 2.612 178.615 176.094 -0.152 0.000 1.051 75 V CA 2.429 64.671 62.300 -0.097 0.000 1.018 75 V CB -0.923 30.860 31.823 -0.065 0.000 0.641 75 V HN 0.544 nan 8.190 nan 0.000 0.445 76 R N 0.138 120.582 120.500 -0.092 0.000 2.094 76 R HA -0.179 4.161 4.340 0.000 0.000 0.239 76 R C 2.508 178.754 176.300 -0.090 0.000 1.137 76 R CA 1.869 57.917 56.100 -0.086 0.000 0.943 76 R CB -1.096 29.170 30.300 -0.057 0.000 0.850 76 R HN 0.612 nan 8.270 nan 0.000 0.433 77 G N 1.148 109.903 108.800 -0.074 0.000 2.491 77 G HA2 -0.273 3.688 3.960 0.000 0.000 0.218 77 G HA3 -0.273 3.688 3.960 0.000 0.000 0.218 77 G C 1.453 176.309 174.900 -0.074 0.000 1.180 77 G CA 1.085 46.147 45.100 -0.064 0.000 0.774 77 G HN 0.205 nan 8.290 nan 0.000 0.562 78 I N 0.516 121.030 120.570 -0.094 0.000 2.113 78 I HA -0.256 3.914 4.170 0.000 0.000 0.242 78 I C 2.832 178.864 176.117 -0.141 0.000 1.064 78 I CA 1.113 62.347 61.300 -0.110 0.000 1.320 78 I CB -0.382 37.510 38.000 -0.179 0.000 1.028 78 I HN 0.163 nan 8.210 nan 0.000 0.406 79 L N 0.100 121.198 121.223 -0.209 0.000 2.017 79 L HA -0.186 4.154 4.340 0.000 0.000 0.208 79 L C 1.909 178.727 176.870 -0.086 0.000 1.073 79 L CA 1.264 56.003 54.840 -0.168 0.000 0.745 79 L CB -0.559 41.383 42.059 -0.195 0.000 0.894 79 L HN 0.166 nan 8.230 nan 0.000 0.432 80 R N 1.064 121.519 120.500 -0.075 0.000 3.457 80 R HA -0.014 4.326 4.340 0.000 0.000 0.218 80 R C -0.153 176.126 176.300 -0.035 0.000 1.833 80 R CA 0.038 56.109 56.100 -0.048 0.000 1.554 80 R CB -0.737 29.537 30.300 -0.044 0.000 1.143 80 R HN 0.217 nan 8.270 nan 0.000 0.557 81 N N -0.832 117.849 118.700 -0.032 0.000 2.542 81 N HA 0.112 4.853 4.740 0.000 0.000 0.288 81 N C 0.159 175.667 175.510 -0.003 0.000 1.115 81 N CA -0.033 53.009 53.050 -0.014 0.000 0.924 81 N CB 1.470 39.951 38.487 -0.010 0.000 1.526 81 N HN 0.015 nan 8.380 nan 0.000 0.515 82 A N 4.050 126.871 122.820 0.002 0.000 1.958 82 A HA -0.207 4.113 4.320 0.000 0.000 0.221 82 A C 1.681 179.276 177.584 0.018 0.000 1.178 82 A CA 1.612 53.655 52.037 0.009 0.000 0.642 82 A CB -0.123 18.882 19.000 0.008 0.000 0.816 82 A HN 0.779 nan 8.150 nan 0.000 0.453 83 K N -0.948 119.465 120.400 0.022 0.000 2.168 83 K HA 0.235 4.555 4.320 0.000 0.000 0.201 83 K C 1.930 178.556 176.600 0.045 0.000 1.049 83 K CA 0.757 57.064 56.287 0.032 0.000 0.974 83 K CB -0.292 32.227 32.500 0.032 0.000 0.792 83 K HN 0.434 nan 8.250 nan 0.000 0.463 84 L N 1.812 123.061 121.223 0.044 0.000 2.023 84 L HA -0.103 4.237 4.340 0.000 0.000 0.205 84 L C 2.703 179.629 176.870 0.093 0.000 1.073 84 L CA 1.124 56.006 54.840 0.069 0.000 0.745 84 L CB -0.568 41.529 42.059 0.063 0.000 0.900 84 L HN 0.181 nan 8.230 nan 0.000 0.435 85 K N 0.829 121.259 120.400 0.050 0.000 2.023 85 K HA -0.241 4.079 4.320 0.000 0.000 0.227 85 K C -0.639 176.029 176.600 0.113 0.000 1.054 85 K CA 2.752 59.070 56.287 0.052 0.000 0.977 85 K CB -1.286 31.218 32.500 0.007 0.000 0.733 85 K HN 0.134 nan 8.250 nan 0.000 0.451 86 P HA -0.161 nan 4.420 nan 0.000 0.219 86 P C 1.352 178.710 177.300 0.097 0.000 1.144 86 P CA 1.110 64.257 63.100 0.079 0.000 0.806 86 P CB -0.017 31.713 31.700 0.050 0.000 0.771 87 V N -1.456 118.529 119.914 0.118 0.000 2.300 87 V HA -0.210 3.911 4.120 0.000 0.000 0.241 87 V C 2.417 178.599 176.094 0.148 0.000 1.034 87 V CA 1.338 63.706 62.300 0.112 0.000 1.021 87 V CB -1.406 30.474 31.823 0.095 0.000 0.662 87 V HN -0.049 nan 8.190 nan 0.000 0.458 88 Y N 1.777 122.111 120.300 0.057 0.000 2.030 88 Y HA -0.358 4.192 4.550 0.000 0.000 0.272 88 Y C 2.411 178.348 175.900 0.062 0.000 1.185 88 Y CA 2.423 60.561 58.100 0.063 0.000 1.120 88 Y CB -0.516 37.975 38.460 0.052 0.000 0.955 88 Y HN 0.324 nan 8.280 nan 0.000 0.495 89 D N -0.851 119.768 120.400 0.365 0.000 2.265 89 D HA -0.137 4.503 4.640 0.000 0.000 0.208 89 D C 2.080 178.443 176.300 0.104 0.000 0.977 89 D CA 1.542 55.683 54.000 0.236 0.000 0.871 89 D CB -0.419 40.489 40.800 0.180 0.000 0.925 89 D HN 0.465 nan 8.370 nan 0.000 0.485 90 S N -0.786 114.968 115.700 0.089 0.000 2.577 90 S HA 0.144 4.614 4.470 0.000 0.000 0.219 90 S C 0.678 175.331 174.600 0.089 0.000 0.962 90 S CA -0.456 57.791 58.200 0.078 0.000 0.921 90 S CB 0.029 63.275 63.200 0.076 0.000 0.789 90 S HN 0.042 nan 8.310 nan 0.000 0.497 91 L N 2.939 124.175 121.223 0.021 0.000 2.343 91 L HA 0.457 4.797 4.340 0.000 0.000 0.275 91 L C 0.072 176.906 176.870 -0.061 0.000 1.056 91 L CA -0.885 53.950 54.840 -0.009 0.000 0.804 91 L CB 1.078 43.074 42.059 -0.105 0.000 1.203 91 L HN 0.420 nan 8.230 nan 0.000 0.440 92 D N 1.697 122.059 120.400 -0.064 0.000 2.354 92 D HA 0.143 4.784 4.640 0.000 0.000 0.247 92 D C 0.816 177.037 176.300 -0.133 0.000 1.138 92 D CA -0.223 53.728 54.000 -0.082 0.000 0.958 92 D CB 1.667 42.413 40.800 -0.090 0.000 1.144 92 D HN 0.557 nan 8.370 nan 0.000 0.458 93 A N 1.493 124.256 122.820 -0.095 0.000 1.896 93 A HA -0.224 4.097 4.320 0.000 0.000 0.220 93 A C 2.344 179.859 177.584 -0.115 0.000 1.206 93 A CA 2.404 54.396 52.037 -0.075 0.000 0.647 93 A CB -1.123 17.873 19.000 -0.008 0.000 0.828 93 A HN 0.473 nan 8.150 nan 0.000 0.455 94 V N -0.009 119.790 119.914 -0.193 0.000 2.261 94 V HA -0.290 3.830 4.120 0.000 0.000 0.246 94 V C 2.646 178.495 176.094 -0.408 0.000 1.047 94 V CA 2.378 64.445 62.300 -0.390 0.000 1.015 94 V CB -0.800 30.642 31.823 -0.634 0.000 0.642 94 V HN 0.580 nan 8.190 nan 0.000 0.446 95 R N -0.331 119.961 120.500 -0.347 0.000 2.159 95 R HA -0.128 4.212 4.340 0.000 0.000 0.237 95 R C 2.410 178.600 176.300 -0.183 0.000 1.131 95 R CA 1.088 57.016 56.100 -0.287 0.000 0.982 95 R CB -0.400 29.799 30.300 -0.168 0.000 0.868 95 R HN 0.518 nan 8.270 nan 0.000 0.453 96 R N 0.214 120.593 120.500 -0.202 0.000 2.081 96 R HA -0.119 4.221 4.340 0.000 0.000 0.235 96 R C 2.407 178.660 176.300 -0.079 0.000 1.131 96 R CA 1.543 57.509 56.100 -0.224 0.000 0.960 96 R CB -0.605 29.454 30.300 -0.402 0.000 0.856 96 R HN 0.268 nan 8.270 nan 0.000 0.436 97 C N 0.331 119.583 119.300 -0.080 0.000 2.413 97 C HA -0.128 4.332 4.460 0.000 0.000 0.276 97 C C 2.970 177.915 174.990 -0.075 0.000 1.248 97 C CA 0.915 59.933 59.018 -0.000 0.000 1.742 97 C CB -1.042 26.764 27.740 0.110 0.000 2.017 97 C HN 0.590 nan 8.230 nan 0.000 0.481 98 A N -0.353 122.314 122.820 -0.255 0.000 1.929 98 A HA -0.074 4.247 4.320 0.000 0.000 0.216 98 A C 2.013 179.494 177.584 -0.173 0.000 1.176 98 A CA 1.333 53.140 52.037 -0.382 0.000 0.628 98 A CB -0.530 17.836 19.000 -1.058 0.000 0.816 98 A HN 0.501 nan 8.150 nan 0.000 0.444 99 L N -0.185 121.041 121.223 0.005 0.000 2.141 99 L HA 0.000 4.341 4.340 0.000 0.000 0.209 99 L C 2.081 179.042 176.870 0.152 0.000 1.094 99 L CA 1.423 56.374 54.840 0.185 0.000 0.763 99 L CB -0.255 41.947 42.059 0.238 0.000 0.908 99 L HN 0.424 nan 8.230 nan 0.000 0.437 100 I N -0.632 120.023 120.570 0.142 0.000 2.439 100 I HA -0.212 3.959 4.170 0.000 0.000 0.251 100 I C 2.196 178.409 176.117 0.160 0.000 1.139 100 I CA 0.777 62.190 61.300 0.188 0.000 1.438 100 I CB -0.561 37.551 38.000 0.187 0.000 1.085 100 I HN 0.389 nan 8.210 nan 0.000 0.427 101 N N 1.766 120.507 118.700 0.069 0.000 2.104 101 N HA -0.210 4.531 4.740 0.000 0.000 0.190 101 N C 1.896 177.481 175.510 0.125 0.000 1.024 101 N CA 1.797 54.881 53.050 0.056 0.000 0.853 101 N CB -0.102 38.404 38.487 0.031 0.000 1.008 101 N HN 0.288 nan 8.380 nan 0.000 0.424 102 M N -0.378 119.256 119.600 0.057 0.000 2.175 102 M HA -0.080 4.400 4.480 0.000 0.000 0.264 102 M C 1.963 178.259 176.300 -0.006 0.000 1.063 102 M CA 0.863 56.128 55.300 -0.058 0.000 1.119 102 M CB 0.114 32.597 32.600 -0.195 0.000 1.377 102 M HN -0.049 nan 8.290 nan 0.000 0.415 103 V N -0.764 119.203 119.914 0.089 0.000 2.871 103 V HA -0.184 3.936 4.120 0.000 0.000 0.256 103 V C 1.791 177.980 176.094 0.158 0.000 1.082 103 V CA 1.214 63.575 62.300 0.101 0.000 1.105 103 V CB -0.487 31.406 31.823 0.117 0.000 0.713 103 V HN 0.314 nan 8.190 nan 0.000 0.473 104 F N 0.457 120.429 119.950 0.036 0.000 2.163 104 F HA -0.130 4.397 4.527 0.000 0.000 0.297 104 F C 2.489 178.325 175.800 0.060 0.000 1.094 104 F CA 2.107 60.143 58.000 0.061 0.000 1.290 104 F CB -0.117 38.946 39.000 0.105 0.000 1.017 104 F HN 0.166 nan 8.300 nan 0.000 0.483 105 Q N 0.491 120.441 119.800 0.250 0.000 1.969 105 Q HA -0.183 4.158 4.340 0.000 0.000 0.198 105 Q C 1.692 177.749 176.000 0.095 0.000 0.978 105 Q CA 1.963 57.866 55.803 0.166 0.000 0.830 105 Q CB -0.190 28.642 28.738 0.157 0.000 0.896 105 Q HN 0.471 nan 8.270 nan 0.000 0.431 106 M N -0.889 118.739 119.600 0.046 0.000 2.560 106 M HA 0.434 4.915 4.480 0.000 0.000 0.297 106 M C 0.349 176.670 176.300 0.034 0.000 1.201 106 M CA 0.207 55.530 55.300 0.040 0.000 0.973 106 M CB 0.640 33.257 32.600 0.028 0.000 1.401 106 M HN 0.241 nan 8.290 nan 0.000 0.497 107 G N 1.578 110.392 108.800 0.022 0.000 2.955 107 G HA2 -0.234 3.726 3.960 0.000 0.000 0.604 107 G HA3 -0.234 3.726 3.960 0.000 0.000 0.604 107 G C 0.123 175.034 174.900 0.019 0.000 1.572 107 G CA 0.180 45.283 45.100 0.006 0.000 1.016 107 G HN 0.674 nan 8.290 nan 0.000 0.569 108 E N -0.034 120.172 120.200 0.009 0.000 2.070 108 E HA -0.188 4.163 4.350 0.000 0.000 0.197 108 E C 2.801 179.422 176.600 0.035 0.000 1.004 108 E CA 2.032 58.443 56.400 0.019 0.000 0.805 108 E CB -0.302 29.401 29.700 0.004 0.000 0.744 108 E HN 0.659 nan 8.360 nan 0.000 0.451 109 T N 0.500 115.072 114.554 0.029 0.000 2.652 109 T HA -0.157 4.193 4.350 0.000 0.000 0.267 109 T C 1.974 176.715 174.700 0.068 0.000 1.039 109 T CA 1.261 63.384 62.100 0.039 0.000 1.153 109 T CB -0.916 67.967 68.868 0.025 0.000 0.863 109 T HN 0.399 nan 8.240 nan 0.000 0.428 110 G N 1.680 110.522 108.800 0.070 0.000 2.649 110 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 110 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 110 G C 1.701 176.730 174.900 0.215 0.000 1.189 110 G CA 1.544 46.712 45.100 0.113 0.000 0.777 110 G HN 0.452 nan 8.290 nan 0.000 0.602 111 V N 1.696 121.694 119.914 0.140 0.000 2.261 111 V HA -0.130 3.990 4.120 0.000 0.000 0.246 111 V C 3.379 179.620 176.094 0.245 0.000 1.047 111 V CA 2.173 64.551 62.300 0.131 0.000 1.015 111 V CB -1.224 30.588 31.823 -0.017 0.000 0.642 111 V HN 0.557 nan 8.190 nan 0.000 0.446 112 A N 0.779 123.683 122.820 0.140 0.000 2.009 112 A HA -0.240 4.080 4.320 0.000 0.000 0.222 112 A C 2.390 180.054 177.584 0.132 0.000 1.175 112 A CA 2.248 54.352 52.037 0.113 0.000 0.651 112 A CB -1.347 17.694 19.000 0.068 0.000 0.815 112 A HN 0.598 nan 8.150 nan 0.000 0.459 113 G N -1.348 107.536 108.800 0.141 0.000 2.450 113 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 113 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 113 G C 0.633 175.562 174.900 0.047 0.000 1.130 113 G CA 0.500 45.633 45.100 0.055 0.000 0.760 113 G HN 0.435 nan 8.290 nan 0.000 0.557 114 F N 2.612 122.563 119.950 0.002 0.000 2.591 114 F HA 0.159 4.686 4.527 0.000 0.000 0.378 114 F C 2.076 177.876 175.800 0.000 0.000 1.181 114 F CA -0.028 57.975 58.000 0.006 0.000 1.340 114 F CB -1.011 37.987 39.000 -0.003 0.000 1.749 114 F HN -0.074 nan 8.300 nan 0.000 0.662 115 T N 0.648 115.278 114.554 0.126 0.000 2.469 115 T HA -0.344 4.006 4.350 0.000 0.000 0.254 115 T C 1.752 176.495 174.700 0.071 0.000 1.214 115 T CA 2.401 64.547 62.100 0.077 0.000 1.202 115 T CB -0.366 68.524 68.868 0.037 0.000 0.864 115 T HN 0.487 nan 8.240 nan 0.000 0.408 116 N N 0.746 119.481 118.700 0.058 0.000 2.364 116 N HA -0.026 4.714 4.740 0.000 0.000 0.183 116 N C 1.918 177.459 175.510 0.051 0.000 1.022 116 N CA 0.828 53.903 53.050 0.043 0.000 0.883 116 N CB -0.231 38.275 38.487 0.031 0.000 0.965 116 N HN 0.160 nan 8.380 nan 0.000 0.438 117 S N 0.337 116.095 115.700 0.097 0.000 2.348 117 S HA 0.133 4.604 4.470 0.000 0.000 0.219 117 S C 1.695 176.293 174.600 -0.004 0.000 1.033 117 S CA 0.470 58.717 58.200 0.077 0.000 0.974 117 S CB -0.217 63.093 63.200 0.183 0.000 0.868 117 S HN 0.194 nan 8.310 nan 0.000 0.459 118 L N 1.130 122.362 121.223 0.016 0.000 2.013 118 L HA -0.184 4.157 4.340 0.000 0.000 0.212 118 L C 2.657 179.517 176.870 -0.018 0.000 1.073 118 L CA 1.523 56.351 54.840 -0.021 0.000 0.753 118 L CB -0.593 41.479 42.059 0.022 0.000 0.890 118 L HN 0.229 nan 8.230 nan 0.000 0.432 119 R N -0.338 120.163 120.500 0.001 0.000 2.113 119 R HA -0.208 4.132 4.340 0.000 0.000 0.244 119 R C 2.301 178.580 176.300 -0.035 0.000 1.142 119 R CA 1.815 57.908 56.100 -0.010 0.000 0.953 119 R CB -0.433 29.866 30.300 -0.000 0.000 0.860 119 R HN 0.344 nan 8.270 nan 0.000 0.438 120 M N 0.260 119.838 119.600 -0.038 0.000 2.319 120 M HA -0.084 4.396 4.480 0.000 0.000 0.265 120 M C 2.077 178.323 176.300 -0.090 0.000 1.068 120 M CA 1.193 56.455 55.300 -0.064 0.000 1.118 120 M CB -0.105 32.470 32.600 -0.041 0.000 1.395 120 M HN 0.177 nan 8.290 nan 0.000 0.435 121 L N -0.329 120.859 121.223 -0.059 0.000 2.083 121 L HA -0.235 4.106 4.340 0.000 0.000 0.209 121 L C 2.540 179.406 176.870 -0.008 0.000 1.083 121 L CA 1.393 56.244 54.840 0.018 0.000 0.752 121 L CB -0.702 41.315 42.059 -0.070 0.000 0.899 121 L HN 0.409 nan 8.230 nan 0.000 0.433 122 Q N 0.181 119.959 119.800 -0.035 0.000 2.002 122 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 122 Q C 1.870 177.802 176.000 -0.114 0.000 0.988 122 Q CA 1.713 57.494 55.803 -0.037 0.000 0.843 122 Q CB 0.038 28.766 28.738 -0.017 0.000 0.908 122 Q HN 0.518 nan 8.270 nan 0.000 0.420 123 Q N 0.506 120.212 119.800 -0.157 0.000 2.452 123 Q HA -0.057 4.283 4.340 0.000 0.000 0.214 123 Q C -0.400 175.366 176.000 -0.390 0.000 0.966 123 Q CA 0.591 56.270 55.803 -0.208 0.000 0.964 123 Q CB 0.036 28.677 28.738 -0.161 0.000 0.992 123 Q HN 0.332 nan 8.270 nan 0.000 0.517 124 K N 0.493 120.532 120.400 -0.601 0.000 3.088 124 K HA -0.188 4.132 4.320 0.000 0.000 0.273 124 K C -0.442 175.306 176.600 -1.421 0.000 1.111 124 K CA 0.668 56.073 56.287 -1.469 0.000 0.803 124 K CB -1.462 30.330 32.500 -1.179 0.000 1.226 124 K HN 0.209 nan 8.250 nan 0.000 0.485 125 R N 0.575 120.673 120.500 -0.669 0.000 4.556 125 R HA 0.071 4.411 4.340 0.000 0.000 0.197 125 R C 0.878 177.094 176.300 -0.140 0.000 1.791 125 R CA 0.025 55.911 56.100 -0.355 0.000 1.526 125 R CB -0.628 29.567 30.300 -0.174 0.000 1.410 125 R HN 0.314 nan 8.270 nan 0.000 0.826 126 W N 0.067 121.363 121.300 -0.006 0.000 2.301 126 W HA -0.292 4.368 4.660 0.000 0.000 0.325 126 W C 1.537 178.068 176.519 0.019 0.000 1.250 126 W CA 0.454 57.805 57.345 0.011 0.000 1.261 126 W CB -0.194 29.284 29.460 0.030 0.000 1.157 126 W HN 0.330 nan 8.180 nan 0.000 0.473 127 D N 0.201 120.748 120.400 0.246 0.000 2.133 127 D HA -0.203 4.438 4.640 0.000 0.000 0.195 127 D C 2.175 178.532 176.300 0.095 0.000 0.997 127 D CA 2.051 56.136 54.000 0.142 0.000 0.840 127 D CB -0.696 40.161 40.800 0.096 0.000 0.947 127 D HN 0.111 nan 8.370 nan 0.000 0.452 128 A N 0.739 123.596 122.820 0.062 0.000 1.855 128 A HA -0.010 4.310 4.320 0.000 0.000 0.215 128 A C 2.355 179.972 177.584 0.056 0.000 1.191 128 A CA 2.430 54.489 52.037 0.038 0.000 0.613 128 A CB -1.031 17.970 19.000 0.002 0.000 0.829 128 A HN 0.237 nan 8.150 nan 0.000 0.442 129 A N 0.045 122.903 122.820 0.063 0.000 1.884 129 A HA -0.027 4.293 4.320 0.000 0.000 0.219 129 A C 2.552 180.190 177.584 0.091 0.000 1.197 129 A CA 2.896 54.964 52.037 0.051 0.000 0.637 129 A CB -1.268 17.762 19.000 0.051 0.000 0.827 129 A HN 1.226 nan 8.150 nan 0.000 0.450 130 A N -0.448 122.455 122.820 0.138 0.000 1.883 130 A HA 0.117 4.437 4.320 0.000 0.000 0.217 130 A C 2.559 180.216 177.584 0.121 0.000 1.186 130 A CA 2.485 54.623 52.037 0.168 0.000 0.624 130 A CB -1.196 17.909 19.000 0.174 0.000 0.822 130 A HN 1.233 nan 8.150 nan 0.000 0.444 131 A N 0.014 122.883 122.820 0.082 0.000 1.859 131 A HA 0.047 4.367 4.320 0.000 0.000 0.217 131 A C 2.563 180.181 177.584 0.057 0.000 1.198 131 A CA 2.683 54.747 52.037 0.046 0.000 0.629 131 A CB -1.308 17.711 19.000 0.032 0.000 0.830 131 A HN 1.258 nan 8.150 nan 0.000 0.446 132 A N -0.672 122.196 122.820 0.079 0.000 1.978 132 A HA -0.073 4.248 4.320 0.000 0.000 0.220 132 A C 2.166 179.867 177.584 0.194 0.000 1.170 132 A CA 1.612 53.715 52.037 0.109 0.000 0.636 132 A CB -0.611 18.454 19.000 0.109 0.000 0.810 132 A HN 0.510 nan 8.150 nan 0.000 0.448 133 L N -1.104 120.261 121.223 0.236 0.000 2.093 133 L HA -0.151 4.189 4.340 0.000 0.000 0.208 133 L C 3.061 180.118 176.870 0.311 0.000 1.085 133 L CA 0.883 55.969 54.840 0.410 0.000 0.755 133 L CB -0.531 41.821 42.059 0.488 0.000 0.904 133 L HN 0.430 nan 8.230 nan 0.000 0.435 134 A N 0.188 123.064 122.820 0.093 0.000 1.978 134 A HA -0.137 4.184 4.320 0.000 0.000 0.220 134 A C 2.247 179.707 177.584 -0.207 0.000 1.170 134 A CA 1.628 53.554 52.037 -0.184 0.000 0.636 134 A CB -0.539 18.312 19.000 -0.248 0.000 0.810 134 A HN 0.391 nan 8.150 nan 0.000 0.448 135 A N -1.098 121.703 122.820 -0.031 0.000 2.276 135 A HA 0.609 4.929 4.320 0.000 0.000 0.212 135 A C 1.056 178.679 177.584 0.065 0.000 1.230 135 A CA 0.641 52.669 52.037 -0.014 0.000 0.844 135 A CB -0.812 18.186 19.000 -0.004 0.000 0.860 135 A HN 0.859 nan 8.150 nan 0.000 0.486 136 A N -1.483 121.442 122.820 0.176 0.000 2.282 136 A HA 0.686 5.006 4.320 0.000 0.000 0.319 136 A C 1.480 179.216 177.584 0.255 0.000 1.121 136 A CA 0.092 52.274 52.037 0.241 0.000 0.836 136 A CB 0.407 19.653 19.000 0.409 0.000 1.146 136 A HN 0.966 nan 8.150 nan 0.000 0.494 137 A N 0.332 123.279 122.820 0.212 0.000 1.908 137 A HA -0.156 4.165 4.320 0.000 0.000 0.218 137 A C 1.799 179.557 177.584 0.290 0.000 1.181 137 A CA 2.136 54.293 52.037 0.200 0.000 0.627 137 A CB -1.155 17.936 19.000 0.152 0.000 0.818 137 A HN 1.521 nan 8.150 nan 0.000 0.445 138 W N -0.042 121.378 121.300 0.200 0.000 2.262 138 W HA -0.366 4.294 4.660 0.000 0.000 0.331 138 W C 1.907 178.562 176.519 0.227 0.000 1.315 138 W CA 2.171 59.660 57.345 0.239 0.000 1.302 138 W CB -1.320 28.367 29.460 0.379 0.000 1.128 138 W HN 0.489 nan 8.180 nan 0.000 0.482 139 Y N 1.610 121.806 120.300 -0.174 0.000 2.315 139 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 139 Y C 2.025 177.803 175.900 -0.204 0.000 1.154 139 Y CA 2.673 60.513 58.100 -0.435 0.000 1.229 139 Y CB -0.790 37.498 38.460 -0.288 0.000 0.980 139 Y HN 0.097 nan 8.280 nan 0.000 0.540 140 N N -0.866 117.920 118.700 0.143 0.000 2.395 140 N HA -0.081 4.660 4.740 0.000 0.000 0.175 140 N C 1.577 177.099 175.510 0.020 0.000 1.029 140 N CA 0.869 53.977 53.050 0.097 0.000 0.897 140 N CB -0.005 38.563 38.487 0.135 0.000 0.991 140 N HN 0.454 nan 8.380 nan 0.000 0.441 141 Q N -0.379 119.455 119.800 0.057 0.000 2.079 141 Q HA -0.008 4.332 4.340 0.000 0.000 0.200 141 Q C 0.014 176.033 176.000 0.033 0.000 0.974 141 Q CA 1.285 57.134 55.803 0.077 0.000 0.840 141 Q CB -0.048 28.790 28.738 0.166 0.000 0.898 141 Q HN 0.333 nan 8.270 nan 0.000 0.430 142 T N -2.177 112.360 114.554 -0.028 0.000 3.201 142 T HA 0.247 4.598 4.350 0.000 0.000 0.338 142 T C -2.536 171.968 174.700 -0.327 0.000 1.095 142 T CA -1.499 60.553 62.100 -0.080 0.000 1.426 142 T CB 1.660 70.580 68.868 0.086 0.000 0.956 142 T HN -0.123 nan 8.240 nan 0.000 0.551 143 P HA 0.015 nan 4.420 nan 0.000 0.221 143 P C 1.013 177.971 177.300 -0.569 0.000 1.155 143 P CA 0.745 63.388 63.100 -0.762 0.000 0.812 143 P CB 0.220 31.588 31.700 -0.552 0.000 0.801 144 N N -0.342 118.177 118.700 -0.302 0.000 2.457 144 N HA -0.044 4.697 4.740 0.000 0.000 0.180 144 N C 2.074 177.485 175.510 -0.165 0.000 1.050 144 N CA 0.247 53.169 53.050 -0.214 0.000 0.906 144 N CB 0.048 38.457 38.487 -0.130 0.000 0.968 144 N HN 0.152 nan 8.380 nan 0.000 0.445 145 R N 1.361 121.788 120.500 -0.121 0.000 2.075 145 R HA 0.111 4.451 4.340 0.000 0.000 0.220 145 R C 2.216 178.507 176.300 -0.015 0.000 1.118 145 R CA 0.951 57.059 56.100 0.013 0.000 0.986 145 R CB -0.174 30.200 30.300 0.123 0.000 0.884 145 R HN 0.004 nan 8.270 nan 0.000 0.439 146 A N 1.169 123.831 122.820 -0.263 0.000 1.986 146 A HA -0.207 4.113 4.320 0.000 0.000 0.220 146 A C 1.975 179.336 177.584 -0.372 0.000 1.171 146 A CA 1.704 53.327 52.037 -0.690 0.000 0.640 146 A CB -0.355 17.786 19.000 -1.432 0.000 0.811 146 A HN 0.365 nan 8.150 nan 0.000 0.451 147 K N -1.016 119.202 120.400 -0.303 0.000 2.044 147 K HA -0.016 4.305 4.320 0.000 0.000 0.204 147 K C 2.405 178.938 176.600 -0.112 0.000 1.049 147 K CA 1.023 57.229 56.287 -0.135 0.000 0.945 147 K CB -0.129 32.285 32.500 -0.142 0.000 0.724 147 K HN 0.396 nan 8.250 nan 0.000 0.440 148 R N 0.288 120.684 120.500 -0.173 0.000 2.088 148 R HA -0.137 4.204 4.340 0.000 0.000 0.232 148 R C 2.231 178.459 176.300 -0.120 0.000 1.136 148 R CA 1.661 57.587 56.100 -0.291 0.000 0.926 148 R CB -0.697 29.266 30.300 -0.561 0.000 0.837 148 R HN -0.001 nan 8.270 nan 0.000 0.429 149 V N 1.416 121.367 119.914 0.062 0.000 2.370 149 V HA -0.295 3.825 4.120 0.000 0.000 0.252 149 V C 2.199 178.318 176.094 0.042 0.000 1.068 149 V CA 1.944 64.304 62.300 0.099 0.000 1.061 149 V CB -0.428 31.607 31.823 0.354 0.000 0.656 149 V HN 0.321 nan 8.190 nan 0.000 0.455 150 I N -0.651 120.011 120.570 0.155 0.000 2.286 150 I HA -0.174 3.996 4.170 0.000 0.000 0.245 150 I C 2.410 178.599 176.117 0.121 0.000 1.104 150 I CA 1.600 63.045 61.300 0.242 0.000 1.397 150 I CB -0.589 37.553 38.000 0.236 0.000 1.072 150 I HN 0.236 nan 8.210 nan 0.000 0.417 151 T N 0.119 114.682 114.554 0.014 0.000 2.929 151 T HA -0.119 4.231 4.350 0.000 0.000 0.271 151 T C 1.817 176.467 174.700 -0.083 0.000 1.085 151 T CA 1.680 63.766 62.100 -0.024 0.000 1.125 151 T CB -0.261 68.570 68.868 -0.062 0.000 0.874 151 T HN 0.400 nan 8.240 nan 0.000 0.494 152 T N 1.353 115.814 114.554 -0.156 0.000 2.857 152 T HA 0.042 4.393 4.350 0.000 0.000 0.266 152 T C 1.460 175.971 174.700 -0.315 0.000 1.048 152 T CA 0.662 62.590 62.100 -0.287 0.000 1.139 152 T CB -0.335 68.321 68.868 -0.353 0.000 0.874 152 T HN 0.290 nan 8.240 nan 0.000 0.455 153 F N 1.532 121.402 119.950 -0.133 0.000 2.146 153 F HA 0.118 4.646 4.527 0.000 0.000 0.298 153 F C 2.586 178.257 175.800 -0.215 0.000 1.096 153 F CA 0.448 58.341 58.000 -0.178 0.000 1.275 153 F CB -0.453 38.539 39.000 -0.014 0.000 1.008 153 F HN -0.029 nan 8.300 nan 0.000 0.480 154 R N -0.193 120.375 120.500 0.113 0.000 2.073 154 R HA -0.152 4.188 4.340 0.000 0.000 0.234 154 R C 2.254 178.515 176.300 -0.064 0.000 1.134 154 R CA 2.150 58.295 56.100 0.074 0.000 0.952 154 R CB -0.550 29.802 30.300 0.087 0.000 0.850 154 R HN 0.436 nan 8.270 nan 0.000 0.433 155 T N -4.388 110.089 114.554 -0.129 0.000 3.040 155 T HA 0.131 4.481 4.350 0.000 0.000 0.252 155 T C 1.177 175.725 174.700 -0.254 0.000 1.064 155 T CA 0.685 62.696 62.100 -0.149 0.000 1.110 155 T CB 0.544 69.351 68.868 -0.100 0.000 0.921 155 T HN 0.370 nan 8.240 nan 0.000 0.480 156 G N 1.883 110.475 108.800 -0.347 0.000 2.246 156 G HA2 -0.135 3.825 3.960 0.000 0.000 0.273 156 G HA3 -0.135 3.825 3.960 0.000 0.000 0.273 156 G C 0.142 174.826 174.900 -0.360 0.000 1.055 156 G CA 0.751 45.598 45.100 -0.421 0.000 0.851 156 G HN 1.362 nan 8.290 nan 0.000 0.500 157 T N -4.463 109.884 114.554 -0.345 0.000 2.883 157 T HA 0.564 4.914 4.350 0.000 0.000 0.296 157 T C 0.443 174.964 174.700 -0.298 0.000 1.117 157 T CA -0.520 61.411 62.100 -0.283 0.000 1.006 157 T CB 1.198 69.995 68.868 -0.118 0.000 1.191 157 T HN 0.326 nan 8.240 nan 0.000 0.508 158 W N 0.812 122.110 121.300 -0.003 0.000 3.405 158 W HA 0.187 4.847 4.660 0.000 0.000 0.300 158 W C 1.121 177.671 176.519 0.052 0.000 1.286 158 W CA -0.491 56.883 57.345 0.048 0.000 1.762 158 W CB 0.078 29.558 29.460 0.033 0.000 1.087 158 W HN 0.764 nan 8.180 nan 0.000 0.703 159 D N 0.942 121.426 120.400 0.140 0.000 2.127 159 D HA -0.264 4.376 4.640 0.000 0.000 0.190 159 D C 2.211 178.533 176.300 0.036 0.000 1.000 159 D CA 1.969 56.014 54.000 0.075 0.000 0.839 159 D CB -0.957 39.850 40.800 0.012 0.000 0.955 159 D HN 0.187 nan 8.370 nan 0.000 0.446 160 A N -0.284 122.508 122.820 -0.047 0.000 2.234 160 A HA -0.170 4.150 4.320 0.000 0.000 0.216 160 A C 1.193 178.609 177.584 -0.281 0.000 1.167 160 A CA 0.910 52.828 52.037 -0.198 0.000 0.698 160 A CB -0.745 18.067 19.000 -0.313 0.000 0.779 160 A HN 0.308 nan 8.150 nan 0.000 0.475 161 Y N -1.552 118.800 120.300 0.087 0.000 2.467 161 Y HA 0.281 4.831 4.550 0.000 0.000 0.250 161 Y C 1.008 176.919 175.900 0.018 0.000 1.155 161 Y CA 0.199 58.335 58.100 0.060 0.000 1.249 161 Y CB 0.285 38.807 38.460 0.103 0.000 1.146 161 Y HN 0.323 nan 8.280 nan 0.000 0.524 162 K N -1.013 119.461 120.400 0.123 0.000 7.969 162 K HA -0.191 4.130 4.320 0.000 0.000 0.189 162 K C -0.620 176.021 176.600 0.068 0.000 1.590 162 K CA 0.606 56.933 56.287 0.066 0.000 0.918 162 K CB -1.061 31.461 32.500 0.036 0.000 0.382 162 K HN 0.206 nan 8.250 nan 0.000 0.426 163 N N -1.926 116.796 118.700 0.036 0.000 3.197 163 N HA 0.171 4.911 4.740 0.000 0.000 0.319 163 N C -1.792 173.715 175.510 -0.005 0.000 1.276 163 N CA -0.465 52.597 53.050 0.020 0.000 0.799 163 N CB -0.394 38.114 38.487 0.035 0.000 1.793 163 N HN 0.161 nan 8.380 nan 0.000 0.349 164 L N 0.000 121.220 121.223 -0.005 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 164 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502