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 1l45_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAESRWYN 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 0.000 175.798 176.300 -0.837 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.858 0.000 0.988 1 M CB 0.000 31.674 32.600 -1.543 0.000 1.302 2 N N 2.613 120.953 118.700 -0.601 0.000 2.571 2 N HA 0.491 5.230 4.740 -0.002 0.000 0.273 2 N C -0.019 175.346 175.510 -0.241 0.000 1.340 2 N CA -0.890 51.991 53.050 -0.282 0.000 0.789 2 N CB 0.586 39.033 38.487 -0.066 0.000 1.514 2 N HN 0.642 nan 8.380 nan 0.000 0.499 3 I N -0.196 120.306 120.570 -0.114 0.000 2.248 3 I HA -0.099 4.070 4.170 -0.002 0.000 0.248 3 I C 1.184 177.096 176.117 -0.342 0.000 1.107 3 I CA 1.437 62.597 61.300 -0.232 0.000 1.373 3 I CB -0.569 37.242 38.000 -0.315 0.000 1.055 3 I HN 0.619 nan 8.210 nan 0.000 0.418 4 F N 0.799 120.649 119.950 -0.167 0.000 2.102 4 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 4 F C 2.492 178.312 175.800 0.034 0.000 1.105 4 F CA 1.815 59.739 58.000 -0.126 0.000 1.239 4 F CB -0.656 38.237 39.000 -0.179 0.000 0.991 4 F HN 0.110 nan 8.300 nan 0.000 0.474 5 E N -0.228 120.025 120.200 0.088 0.000 2.106 5 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 5 E C 2.188 178.738 176.600 -0.083 0.000 0.984 5 E CA 1.060 57.455 56.400 -0.008 0.000 0.806 5 E CB -0.236 29.387 29.700 -0.128 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.602 120.071 119.600 -0.218 0.000 2.086 6 M HA -0.180 4.299 4.480 -0.002 0.000 0.261 6 M C 2.065 178.300 176.300 -0.108 0.000 1.067 6 M CA 1.526 56.625 55.300 -0.334 0.000 1.116 6 M CB 0.031 32.391 32.600 -0.400 0.000 1.348 6 M HN 0.138 nan 8.290 nan 0.000 0.407 7 L N -0.433 120.752 121.223 -0.064 0.000 2.141 7 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 7 L C 2.584 179.447 176.870 -0.012 0.000 1.094 7 L CA 0.920 55.731 54.840 -0.048 0.000 0.763 7 L CB -0.589 41.366 42.059 -0.173 0.000 0.908 7 L HN 0.307 nan 8.230 nan 0.000 0.437 8 R N 0.880 121.413 120.500 0.055 0.000 2.120 8 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 8 R C 1.961 178.263 176.300 0.002 0.000 1.123 8 R CA 1.592 57.676 56.100 -0.026 0.000 0.975 8 R CB -0.512 29.825 30.300 0.061 0.000 0.866 8 R HN 0.300 nan 8.270 nan 0.000 0.446 9 I N 0.206 120.809 120.570 0.056 0.000 2.233 9 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 9 I C 1.418 177.596 176.117 0.102 0.000 1.093 9 I CA 1.499 62.859 61.300 0.099 0.000 1.380 9 I CB -0.299 37.821 38.000 0.199 0.000 1.067 9 I HN 0.160 nan 8.210 nan 0.000 0.413 10 D N 0.355 120.840 120.400 0.141 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.002 0.000 0.203 10 D C 2.057 178.416 176.300 0.100 0.000 0.969 10 D CA 1.048 55.131 54.000 0.138 0.000 0.842 10 D CB 0.012 40.930 40.800 0.197 0.000 0.957 10 D HN 0.342 nan 8.370 nan 0.000 0.484 11 E N -0.260 119.980 120.200 0.067 0.000 2.372 11 E HA 0.243 4.592 4.350 -0.002 0.000 0.201 11 E C 1.340 177.953 176.600 0.022 0.000 0.938 11 E CA 0.523 56.974 56.400 0.085 0.000 0.944 11 E CB 0.837 30.594 29.700 0.095 0.000 0.937 11 E HN 0.172 nan 8.360 nan 0.000 0.495 12 G N 1.579 110.362 108.800 -0.030 0.000 2.782 12 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.228 12 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.228 12 G C -1.047 173.798 174.900 -0.091 0.000 1.372 12 G CA -0.161 44.899 45.100 -0.066 0.000 0.862 12 G HN 0.163 nan 8.290 nan 0.000 0.547 13 L N -0.068 121.097 121.223 -0.097 0.000 2.438 13 L HA 0.891 5.230 4.340 -0.002 0.000 0.270 13 L C -0.123 176.698 176.870 -0.083 0.000 0.972 13 L CA -0.740 54.054 54.840 -0.077 0.000 0.831 13 L CB 1.730 43.752 42.059 -0.062 0.000 1.273 13 L HN 0.813 nan 8.230 nan 0.000 0.405 14 R N 5.567 126.041 120.500 -0.043 0.000 2.574 14 R HA 0.486 4.825 4.340 -0.002 0.000 0.288 14 R C -0.178 176.166 176.300 0.074 0.000 1.004 14 R CA -0.689 55.389 56.100 -0.038 0.000 0.895 14 R CB 1.874 32.044 30.300 -0.217 0.000 1.191 14 R HN 0.725 nan 8.270 nan 0.000 0.444 15 L N 1.250 122.505 121.223 0.054 0.000 2.607 15 L HA 0.230 4.569 4.340 -0.002 0.000 0.228 15 L C 0.397 177.315 176.870 0.079 0.000 1.123 15 L CA 0.289 55.167 54.840 0.062 0.000 0.890 15 L CB -0.076 42.003 42.059 0.034 0.000 1.103 15 L HN 0.335 nan 8.230 nan 0.000 0.468 16 K N 0.748 121.215 120.400 0.110 0.000 2.316 16 K HA 0.462 4.781 4.320 -0.002 0.000 0.251 16 K C -0.287 176.430 176.600 0.195 0.000 0.934 16 K CA -0.593 55.763 56.287 0.116 0.000 0.802 16 K CB 1.571 34.124 32.500 0.087 0.000 1.171 16 K HN -0.129 nan 8.250 nan 0.000 0.426 17 I N 4.965 125.623 120.570 0.146 0.000 2.948 17 I HA -0.058 4.111 4.170 -0.002 0.000 0.303 17 I C -0.128 176.152 176.117 0.271 0.000 1.224 17 I CA 0.703 62.098 61.300 0.158 0.000 1.442 17 I CB -0.103 37.932 38.000 0.058 0.000 1.328 17 I HN 0.667 nan 8.210 nan 0.000 0.578 18 Y N 4.178 124.583 120.300 0.174 0.000 2.677 18 Y HA 0.647 5.196 4.550 -0.002 0.000 0.334 18 Y C -1.321 174.676 175.900 0.162 0.000 1.154 18 Y CA -1.563 56.628 58.100 0.151 0.000 1.070 18 Y CB 1.013 39.525 38.460 0.086 0.000 1.294 18 Y HN 0.265 nan 8.280 nan 0.000 0.475 19 K N 2.244 122.733 120.400 0.148 0.000 2.206 19 K HA 0.227 4.546 4.320 -0.002 0.000 0.264 19 K C -0.940 175.690 176.600 0.050 0.000 0.967 19 K CA -0.897 55.345 56.287 -0.074 0.000 0.844 19 K CB 1.247 33.662 32.500 -0.141 0.000 1.099 19 K HN 0.822 nan 8.250 nan 0.000 0.441 20 D N 0.789 121.138 120.400 -0.086 0.000 2.356 20 D HA -0.077 4.562 4.640 -0.002 0.000 0.258 20 D C 1.147 177.455 176.300 0.014 0.000 1.279 20 D CA -0.112 53.921 54.000 0.055 0.000 1.016 20 D CB 0.144 40.957 40.800 0.022 0.000 1.107 20 D HN 0.577 nan 8.370 nan 0.000 0.544 21 T N -2.690 111.884 114.554 0.033 0.000 2.833 21 T HA -0.160 4.189 4.350 -0.002 0.000 0.269 21 T C 1.169 175.812 174.700 -0.095 0.000 1.054 21 T CA 1.013 63.108 62.100 -0.009 0.000 1.135 21 T CB -0.298 68.581 68.868 0.019 0.000 0.869 21 T HN 0.441 nan 8.240 nan 0.000 0.466 22 E N 1.029 121.121 120.200 -0.180 0.000 2.489 22 E HA 0.227 4.576 4.350 -0.002 0.000 0.193 22 E C 1.663 177.899 176.600 -0.608 0.000 1.057 22 E CA 0.574 56.749 56.400 -0.376 0.000 0.866 22 E CB 0.033 29.445 29.700 -0.481 0.000 0.916 22 E HN 0.785 nan 8.360 nan 0.000 0.500 23 G N 0.963 109.497 108.800 -0.443 0.000 2.175 23 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 23 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 23 G C -0.007 174.624 174.900 -0.448 0.000 0.982 23 G CA -0.006 44.846 45.100 -0.414 0.000 0.641 23 G HN 0.294 nan 8.290 nan 0.000 0.527 24 Y N -0.562 119.614 120.300 -0.207 0.000 2.335 24 Y HA 0.575 5.124 4.550 -0.002 0.000 0.323 24 Y C 0.923 176.644 175.900 -0.297 0.000 1.224 24 Y CA -1.313 56.636 58.100 -0.251 0.000 1.241 24 Y CB 0.739 39.121 38.460 -0.129 0.000 1.235 24 Y HN 0.133 nan 8.280 nan 0.000 0.492 25 Y N 1.716 122.058 120.300 0.070 0.000 2.605 25 Y HA 0.137 4.686 4.550 -0.002 0.000 0.336 25 Y C 0.380 176.191 175.900 -0.149 0.000 1.111 25 Y CA 0.178 58.239 58.100 -0.065 0.000 1.422 25 Y CB 0.372 38.821 38.460 -0.020 0.000 1.193 25 Y HN 0.553 nan 8.280 nan 0.000 0.526 26 T N 4.808 119.246 114.554 -0.192 0.000 2.887 26 T HA 0.694 5.043 4.350 -0.002 0.000 0.292 26 T C -1.184 173.345 174.700 -0.286 0.000 1.087 26 T CA -0.751 61.152 62.100 -0.327 0.000 1.009 26 T CB 2.178 70.671 68.868 -0.625 0.000 1.203 26 T HN 0.509 nan 8.240 nan 0.000 0.518 27 I N -0.624 119.951 120.570 0.007 0.000 3.093 27 I HA 0.549 4.718 4.170 -0.002 0.000 0.308 27 I C 0.615 176.905 176.117 0.287 0.000 1.303 27 I CA 0.223 61.648 61.300 0.207 0.000 0.975 27 I CB 1.626 39.716 38.000 0.151 0.000 1.286 27 I HN 0.899 nan 8.210 nan 0.000 0.459 28 G N 4.607 113.561 108.800 0.257 0.000 2.591 28 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.298 28 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.298 28 G C -0.066 174.922 174.900 0.147 0.000 1.195 28 G CA 0.438 45.636 45.100 0.163 0.000 0.989 28 G HN 0.726 nan 8.290 nan 0.000 0.551 29 I N 2.631 123.236 120.570 0.058 0.000 2.318 29 I HA 0.478 4.647 4.170 -0.002 0.000 0.285 29 I C 1.409 177.625 176.117 0.166 0.000 1.127 29 I CA 0.833 62.084 61.300 -0.081 0.000 1.243 29 I CB 0.254 37.855 38.000 -0.665 0.000 1.498 29 I HN 1.742 nan 8.210 nan 0.000 0.535 30 G N 2.915 111.886 108.800 0.286 0.000 2.198 30 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G C 0.196 175.219 174.900 0.204 0.000 1.025 30 G CA 0.051 45.350 45.100 0.332 0.000 0.769 30 G HN 0.755 nan 8.290 nan 0.000 0.507 31 H N -0.294 118.852 119.070 0.126 0.000 3.004 31 H HA 0.502 5.057 4.556 -0.002 0.000 0.267 31 H C 0.755 176.078 175.328 -0.009 0.000 1.165 31 H CA -0.814 55.262 56.048 0.047 0.000 1.450 31 H CB 0.276 30.087 29.762 0.083 0.000 1.488 31 H HN 0.359 nan 8.280 nan 0.000 0.478 32 L N 5.650 126.642 121.223 -0.385 0.000 2.513 32 L HA 0.024 4.364 4.340 -0.002 0.000 0.272 32 L C -0.162 176.537 176.870 -0.283 0.000 1.187 32 L CA 0.559 55.238 54.840 -0.269 0.000 0.895 32 L CB 0.199 42.115 42.059 -0.238 0.000 1.147 32 L HN 0.848 nan 8.230 nan 0.000 0.483 33 L N 3.068 124.243 121.223 -0.080 0.000 2.189 33 L HA 0.252 4.591 4.340 -0.002 0.000 0.199 33 L C 0.914 177.767 176.870 -0.028 0.000 1.074 33 L CA 0.734 55.574 54.840 -0.000 0.000 0.783 33 L CB -0.148 41.952 42.059 0.069 0.000 0.955 33 L HN 0.772 nan 8.230 nan 0.000 0.460 34 T N -1.883 112.663 114.554 -0.012 0.000 2.853 34 T HA 0.249 4.598 4.350 -0.002 0.000 0.311 34 T C -0.222 174.400 174.700 -0.130 0.000 1.307 34 T CA -0.641 61.430 62.100 -0.049 0.000 1.019 34 T CB 1.747 70.625 68.868 0.016 0.000 1.264 34 T HN -0.017 nan 8.240 nan 0.000 0.497 35 K N 0.977 121.216 120.400 -0.268 0.000 2.393 35 K HA 0.173 4.492 4.320 -0.002 0.000 0.193 35 K C 0.944 177.465 176.600 -0.132 0.000 1.026 35 K CA -0.041 55.910 56.287 -0.560 0.000 1.064 35 K CB 0.322 32.376 32.500 -0.743 0.000 0.833 35 K HN 0.503 nan 8.250 nan 0.000 0.521 36 S N 2.038 117.733 115.700 -0.009 0.000 2.560 36 S HA 0.078 4.547 4.470 -0.002 0.000 0.284 36 S C -1.799 172.918 174.600 0.195 0.000 1.327 36 S CA -1.243 57.004 58.200 0.078 0.000 1.055 36 S CB 0.740 63.971 63.200 0.052 0.000 0.868 36 S HN -0.067 nan 8.310 nan 0.000 0.506 37 P HA 0.079 nan 4.420 nan 0.000 0.237 37 P C 0.087 177.568 177.300 0.301 0.000 1.178 37 P CA 0.299 63.522 63.100 0.205 0.000 0.766 37 P CB -0.016 31.754 31.700 0.117 0.000 0.876 38 S N 0.382 116.207 115.700 0.208 0.000 2.465 38 S HA 0.170 4.639 4.470 -0.002 0.000 0.279 38 S C 1.050 175.631 174.600 -0.032 0.000 1.201 38 S CA -0.689 57.578 58.200 0.112 0.000 1.053 38 S CB 0.053 63.279 63.200 0.044 0.000 0.953 38 S HN -0.115 nan 8.310 nan 0.000 0.488 39 L N 5.961 127.094 121.223 -0.151 0.000 2.265 39 L HA 0.000 4.340 4.340 -0.002 0.000 0.215 39 L C 1.803 178.481 176.870 -0.320 0.000 1.117 39 L CA 1.762 56.279 54.840 -0.538 0.000 0.782 39 L CB -0.558 41.319 42.059 -0.302 0.000 0.914 39 L HN 0.660 nan 8.230 nan 0.000 0.441 40 N N -0.094 118.514 118.700 -0.153 0.000 2.207 40 N HA -0.030 4.709 4.740 -0.002 0.000 0.182 40 N C 1.849 177.306 175.510 -0.088 0.000 1.020 40 N CA 1.300 54.291 53.050 -0.099 0.000 0.858 40 N CB -0.217 38.239 38.487 -0.050 0.000 0.991 40 N HN 0.488 nan 8.380 nan 0.000 0.427 41 A N 1.172 123.950 122.820 -0.069 0.000 1.940 41 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 41 A C 2.350 179.895 177.584 -0.066 0.000 1.176 41 A CA 1.909 53.920 52.037 -0.044 0.000 0.631 41 A CB -0.672 18.324 19.000 -0.007 0.000 0.814 41 A HN 0.319 nan 8.150 nan 0.000 0.446 42 A N -0.201 122.533 122.820 -0.144 0.000 1.877 42 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 42 A C 2.096 179.608 177.584 -0.120 0.000 1.186 42 A CA 1.879 53.816 52.037 -0.166 0.000 0.620 42 A CB -0.427 18.305 19.000 -0.448 0.000 0.822 42 A HN 0.519 nan 8.150 nan 0.000 0.443 43 K N -0.266 120.049 120.400 -0.140 0.000 2.147 43 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 43 K C 2.403 178.974 176.600 -0.047 0.000 1.049 43 K CA 1.323 57.559 56.287 -0.086 0.000 0.936 43 K CB -0.146 32.302 32.500 -0.086 0.000 0.722 43 K HN 0.494 nan 8.250 nan 0.000 0.446 44 S N 0.707 116.380 115.700 -0.044 0.000 2.371 44 S HA -0.115 4.354 4.470 -0.002 0.000 0.224 44 S C 1.807 176.399 174.600 -0.014 0.000 1.029 44 S CA 0.952 59.137 58.200 -0.026 0.000 0.978 44 S CB -0.053 63.133 63.200 -0.024 0.000 0.833 44 S HN 0.160 nan 8.310 nan 0.000 0.466 45 E N 1.063 121.256 120.200 -0.013 0.000 2.077 45 E HA -0.084 4.265 4.350 -0.002 0.000 0.193 45 E C 2.077 178.689 176.600 0.021 0.000 0.989 45 E CA 0.907 57.311 56.400 0.008 0.000 0.800 45 E CB -0.684 29.024 29.700 0.013 0.000 0.746 45 E HN 0.513 nan 8.360 nan 0.000 0.452 46 L N 1.760 122.990 121.223 0.011 0.000 2.046 46 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 46 L C 1.517 178.388 176.870 0.002 0.000 1.077 46 L CA 1.930 56.779 54.840 0.015 0.000 0.747 46 L CB -0.451 41.612 42.059 0.007 0.000 0.896 46 L HN -0.087 nan 8.230 nan 0.000 0.432 47 D N -0.403 119.995 120.400 -0.004 0.000 2.144 47 D HA -0.211 4.428 4.640 -0.002 0.000 0.199 47 D C 2.119 178.416 176.300 -0.003 0.000 0.984 47 D CA 1.314 55.310 54.000 -0.006 0.000 0.834 47 D CB -0.050 40.745 40.800 -0.008 0.000 0.955 47 D HN 0.442 nan 8.370 nan 0.000 0.465 48 K N 0.684 121.085 120.400 0.000 0.000 2.057 48 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 48 K C 1.967 178.570 176.600 0.005 0.000 1.050 48 K CA 1.287 57.576 56.287 0.004 0.000 0.935 48 K CB -0.015 32.489 32.500 0.007 0.000 0.715 48 K HN 0.012 nan 8.250 nan 0.000 0.439 49 A N 0.968 123.792 122.820 0.007 0.000 1.930 49 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 49 A C 1.935 179.501 177.584 -0.029 0.000 1.175 49 A CA 1.135 53.168 52.037 -0.007 0.000 0.627 49 A CB -0.280 18.713 19.000 -0.011 0.000 0.815 49 A HN 0.311 nan 8.150 nan 0.000 0.443 50 I N -1.669 118.887 120.570 -0.023 0.000 2.867 50 I HA 0.132 4.301 4.170 -0.002 0.000 0.265 50 I C 1.833 177.943 176.117 -0.011 0.000 1.162 50 I CA 1.312 62.599 61.300 -0.021 0.000 1.471 50 I CB -1.424 36.566 38.000 -0.017 0.000 1.123 50 I HN 0.521 nan 8.210 nan 0.000 0.440 51 G N 2.562 111.358 108.800 -0.007 0.000 2.132 51 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.228 51 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.228 51 G C 0.397 175.295 174.900 -0.004 0.000 1.000 51 G CA 0.410 45.507 45.100 -0.005 0.000 0.693 51 G HN 0.598 nan 8.290 nan 0.000 0.515 52 R N -1.654 118.843 120.500 -0.005 0.000 2.734 52 R HA 0.558 4.897 4.340 -0.002 0.000 0.271 52 R C -1.196 175.102 176.300 -0.004 0.000 1.021 52 R CA -0.971 55.127 56.100 -0.004 0.000 0.893 52 R CB 0.347 30.645 30.300 -0.003 0.000 1.244 52 R HN -0.007 nan 8.270 nan 0.000 0.464 53 N N 0.348 119.045 118.700 -0.004 0.000 2.405 53 N HA 0.183 4.922 4.740 -0.002 0.000 0.260 53 N C -0.273 175.234 175.510 -0.004 0.000 1.152 53 N CA -0.206 52.841 53.050 -0.005 0.000 0.948 53 N CB 0.760 39.244 38.487 -0.005 0.000 1.111 53 N HN 0.536 nan 8.380 nan 0.000 0.485 54 C N 1.419 120.716 119.300 -0.005 0.000 2.791 54 C HA 0.270 4.729 4.460 -0.002 0.000 0.288 54 C C 0.954 175.943 174.990 -0.002 0.000 1.271 54 C CA -0.408 58.608 59.018 -0.002 0.000 1.726 54 C CB -1.406 26.334 27.740 -0.000 0.000 2.145 54 C HN 0.943 nan 8.230 nan 0.000 0.572 55 N N 0.442 119.138 118.700 -0.008 0.000 2.725 55 N HA -0.132 4.607 4.740 -0.002 0.000 0.251 55 N C 0.760 176.266 175.510 -0.007 0.000 1.031 55 N CA 1.356 54.401 53.050 -0.010 0.000 0.720 55 N CB -1.304 37.180 38.487 -0.005 0.000 0.930 55 N HN 0.937 nan 8.380 nan 0.000 0.543 56 G N -2.491 106.302 108.800 -0.010 0.000 2.168 56 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.263 56 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.263 56 G C -0.018 174.895 174.900 0.021 0.000 0.977 56 G CA 0.568 45.666 45.100 -0.003 0.000 0.659 56 G HN 0.979 nan 8.290 nan 0.000 0.533 57 V N 1.380 121.305 119.914 0.019 0.000 2.841 57 V HA 0.787 4.906 4.120 -0.002 0.000 0.310 57 V C 0.320 176.428 176.094 0.023 0.000 1.090 57 V CA -0.385 61.932 62.300 0.028 0.000 0.930 57 V CB 2.040 33.876 31.823 0.022 0.000 1.014 57 V HN 0.764 nan 8.190 nan 0.000 0.425 58 I N 0.750 121.338 120.570 0.030 0.000 3.042 58 I HA 0.882 5.051 4.170 -0.002 0.000 0.310 58 I C 0.194 176.325 176.117 0.022 0.000 1.117 58 I CA -0.610 60.703 61.300 0.023 0.000 1.003 58 I CB 2.540 40.554 38.000 0.024 0.000 1.228 58 I HN 0.666 nan 8.210 nan 0.000 0.443 59 T N -0.780 113.784 114.554 0.017 0.000 2.847 59 T HA 0.320 4.669 4.350 -0.002 0.000 0.279 59 T C 0.786 175.497 174.700 0.019 0.000 0.984 59 T CA -0.454 61.655 62.100 0.015 0.000 0.988 59 T CB 1.703 70.577 68.868 0.010 0.000 1.040 59 T HN 0.873 nan 8.240 nan 0.000 0.528 60 K N 0.348 120.757 120.400 0.016 0.000 2.032 60 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 60 K C 1.736 178.352 176.600 0.026 0.000 1.048 60 K CA 2.218 58.516 56.287 0.019 0.000 0.927 60 K CB -0.521 31.987 32.500 0.013 0.000 0.712 60 K HN 0.718 nan 8.250 nan 0.000 0.441 61 D N 0.220 120.631 120.400 0.019 0.000 2.133 61 D HA -0.183 4.456 4.640 -0.002 0.000 0.192 61 D C 1.695 178.010 176.300 0.026 0.000 1.001 61 D CA 1.705 55.716 54.000 0.019 0.000 0.844 61 D CB 0.070 40.875 40.800 0.009 0.000 0.944 61 D HN 0.348 nan 8.370 nan 0.000 0.447 62 E N -0.017 120.195 120.200 0.021 0.000 2.072 62 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 62 E C 2.143 178.761 176.600 0.030 0.000 0.985 62 E CA 0.881 57.291 56.400 0.017 0.000 0.801 62 E CB -0.093 29.612 29.700 0.008 0.000 0.750 62 E HN 0.272 nan 8.360 nan 0.000 0.452 63 A N 1.391 124.237 122.820 0.043 0.000 1.902 63 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 63 A C 1.920 179.579 177.584 0.125 0.000 1.181 63 A CA 1.574 53.651 52.037 0.066 0.000 0.623 63 A CB -0.400 18.631 19.000 0.052 0.000 0.818 63 A HN 0.153 nan 8.150 nan 0.000 0.443 64 E N -0.665 119.610 120.200 0.125 0.000 2.150 64 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 64 E C 2.045 178.753 176.600 0.181 0.000 0.985 64 E CA 1.227 57.745 56.400 0.195 0.000 0.814 64 E CB -0.074 29.698 29.700 0.119 0.000 0.752 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 1.100 121.561 120.400 0.103 0.000 2.026 65 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 65 K C 2.029 178.695 176.600 0.109 0.000 1.048 65 K CA 1.019 57.350 56.287 0.075 0.000 0.929 65 K CB -0.066 32.455 32.500 0.034 0.000 0.713 65 K HN 0.057 nan 8.250 nan 0.000 0.439 66 L N 0.205 121.486 121.223 0.097 0.000 2.079 66 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 66 L C 2.414 179.464 176.870 0.301 0.000 1.081 66 L CA 1.430 56.318 54.840 0.081 0.000 0.752 66 L CB -0.480 41.526 42.059 -0.090 0.000 0.896 66 L HN 0.288 nan 8.230 nan 0.000 0.433 67 F N 1.064 121.119 119.950 0.175 0.000 2.075 67 F HA -0.279 4.247 4.527 -0.002 0.000 0.297 67 F C 2.292 178.292 175.800 0.334 0.000 1.113 67 F CA 1.715 59.888 58.000 0.289 0.000 1.218 67 F CB -0.067 39.085 39.000 0.254 0.000 0.984 67 F HN 0.154 nan 8.300 nan 0.000 0.472 68 N N -0.096 118.768 118.700 0.273 0.000 2.061 68 N HA -0.274 4.466 4.740 -0.002 0.000 0.193 68 N C 1.643 177.255 175.510 0.170 0.000 1.030 68 N CA 1.763 54.916 53.050 0.171 0.000 0.856 68 N CB -0.227 38.292 38.487 0.054 0.000 1.023 68 N HN 0.471 nan 8.380 nan 0.000 0.424 69 Q N 0.476 120.374 119.800 0.163 0.000 2.061 69 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 69 Q C 1.187 177.286 176.000 0.166 0.000 0.984 69 Q CA 1.230 57.115 55.803 0.136 0.000 0.846 69 Q CB -0.015 28.787 28.738 0.107 0.000 0.902 69 Q HN 0.410 nan 8.270 nan 0.000 0.421 70 D N 0.094 120.651 120.400 0.262 0.000 2.117 70 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 70 D C 2.037 178.510 176.300 0.288 0.000 0.987 70 D CA 0.962 55.135 54.000 0.288 0.000 0.829 70 D CB -0.230 40.800 40.800 0.383 0.000 0.961 70 D HN 0.057 nan 8.370 nan 0.000 0.460 71 V N 1.073 121.136 119.914 0.248 0.000 2.295 71 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 71 V C 2.151 178.259 176.094 0.023 0.000 1.049 71 V CA 1.910 64.229 62.300 0.032 0.000 1.024 71 V CB -0.527 31.031 31.823 -0.442 0.000 0.648 71 V HN 0.091 nan 8.190 nan 0.000 0.447 72 D N 0.278 120.713 120.400 0.058 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 72 D C 2.109 178.426 176.300 0.029 0.000 0.994 72 D CA 1.663 55.690 54.000 0.045 0.000 0.830 72 D CB -0.180 40.657 40.800 0.062 0.000 0.959 72 D HN 0.376 nan 8.370 nan 0.000 0.452 73 A N 0.272 123.121 122.820 0.048 0.000 1.933 73 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 73 A C 2.338 179.929 177.584 0.011 0.000 1.175 73 A CA 2.065 54.119 52.037 0.028 0.000 0.628 73 A CB -0.995 18.027 19.000 0.037 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.469 122.375 122.820 0.039 0.000 1.877 74 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 74 A C 2.242 179.809 177.584 -0.028 0.000 1.186 74 A CA 1.822 53.878 52.037 0.032 0.000 0.620 74 A CB -1.009 18.064 19.000 0.122 0.000 0.822 74 A HN 0.377 nan 8.150 nan 0.000 0.443 75 V N 0.164 120.050 119.914 -0.048 0.000 2.255 75 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 75 V C 2.658 178.660 176.094 -0.154 0.000 1.051 75 V CA 2.348 64.571 62.300 -0.128 0.000 1.018 75 V CB -0.847 30.920 31.823 -0.093 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N 0.018 120.467 120.500 -0.084 0.000 2.096 76 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 76 R C 2.439 178.694 176.300 -0.074 0.000 1.127 76 R CA 1.403 57.460 56.100 -0.071 0.000 0.968 76 R CB -0.803 29.476 30.300 -0.035 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.440 77 G N 1.248 110.010 108.800 -0.064 0.000 2.421 77 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 77 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 77 G C 1.458 176.312 174.900 -0.076 0.000 1.171 77 G CA 0.463 45.529 45.100 -0.056 0.000 0.775 77 G HN 0.153 nan 8.290 nan 0.000 0.543 78 I N 0.449 120.950 120.570 -0.116 0.000 2.226 78 I HA -0.141 4.028 4.170 -0.002 0.000 0.245 78 I C 2.612 178.634 176.117 -0.159 0.000 1.100 78 I CA 0.786 61.998 61.300 -0.148 0.000 1.374 78 I CB -0.138 37.700 38.000 -0.269 0.000 1.057 78 I HN 0.122 nan 8.210 nan 0.000 0.413 79 L N -0.174 120.932 121.223 -0.195 0.000 2.275 79 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 79 L C 2.462 179.289 176.870 -0.071 0.000 1.119 79 L CA 1.019 55.772 54.840 -0.146 0.000 0.790 79 L CB -0.453 41.515 42.059 -0.152 0.000 0.919 79 L HN 0.163 nan 8.230 nan 0.000 0.443 80 R N -0.613 119.850 120.500 -0.061 0.000 2.280 80 R HA 0.053 4.392 4.340 -0.002 0.000 0.195 80 R C 0.705 176.989 176.300 -0.027 0.000 0.935 80 R CA -0.121 55.958 56.100 -0.036 0.000 1.033 80 R CB 0.113 30.393 30.300 -0.033 0.000 0.964 80 R HN 0.238 nan 8.270 nan 0.000 0.489 81 N N 0.499 119.180 118.700 -0.031 0.000 2.444 81 N HA 0.065 4.804 4.740 -0.002 0.000 0.271 81 N C 0.345 175.851 175.510 -0.007 0.000 1.069 81 N CA 0.107 53.146 53.050 -0.018 0.000 0.965 81 N CB 1.769 40.244 38.487 -0.020 0.000 1.092 81 N HN 0.027 nan 8.380 nan 0.000 0.476 82 A N 4.132 126.951 122.820 -0.002 0.000 2.067 82 A HA -0.090 4.230 4.320 -0.002 0.000 0.219 82 A C 1.902 179.493 177.584 0.010 0.000 1.158 82 A CA 1.319 53.359 52.037 0.004 0.000 0.661 82 A CB 0.037 19.040 19.000 0.004 0.000 0.801 82 A HN 0.721 nan 8.150 nan 0.000 0.452 83 K N -0.760 119.646 120.400 0.011 0.000 2.242 83 K HA 0.297 4.616 4.320 -0.002 0.000 0.200 83 K C 1.644 178.260 176.600 0.026 0.000 1.050 83 K CA 0.443 56.741 56.287 0.017 0.000 0.981 83 K CB -0.064 32.447 32.500 0.017 0.000 0.795 83 K HN 0.439 nan 8.250 nan 0.000 0.477 84 L N 0.420 121.657 121.223 0.024 0.000 2.127 84 L HA -0.004 4.335 4.340 -0.002 0.000 0.203 84 L C 2.362 179.274 176.870 0.070 0.000 1.080 84 L CA 0.853 55.717 54.840 0.040 0.000 0.768 84 L CB -0.323 41.746 42.059 0.016 0.000 0.924 84 L HN 0.102 nan 8.230 nan 0.000 0.444 85 K N 0.663 121.087 120.400 0.041 0.000 2.034 85 K HA -0.198 4.121 4.320 -0.002 0.000 0.214 85 K C -0.508 176.159 176.600 0.111 0.000 1.051 85 K CA 1.985 58.308 56.287 0.060 0.000 0.931 85 K CB -0.882 31.630 32.500 0.021 0.000 0.715 85 K HN 0.162 nan 8.250 nan 0.000 0.446 86 P HA -0.136 nan 4.420 nan 0.000 0.216 86 P C 1.535 178.886 177.300 0.085 0.000 1.150 86 P CA 1.119 64.260 63.100 0.069 0.000 0.837 86 P CB -0.068 31.657 31.700 0.041 0.000 0.786 87 V N -1.098 118.873 119.914 0.095 0.000 2.295 87 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 87 V C 2.530 178.709 176.094 0.141 0.000 1.049 87 V CA 1.752 64.112 62.300 0.100 0.000 1.024 87 V CB -1.582 30.292 31.823 0.085 0.000 0.648 87 V HN -0.019 nan 8.190 nan 0.000 0.447 88 Y N 1.483 121.812 120.300 0.048 0.000 2.128 88 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 88 Y C 2.457 178.385 175.900 0.048 0.000 1.154 88 Y CA 2.143 60.275 58.100 0.053 0.000 1.149 88 Y CB -0.290 38.192 38.460 0.036 0.000 0.976 88 Y HN 0.308 nan 8.280 nan 0.000 0.505 89 D N -0.802 119.738 120.400 0.233 0.000 2.182 89 D HA -0.172 4.467 4.640 -0.002 0.000 0.201 89 D C 2.336 178.663 176.300 0.045 0.000 0.986 89 D CA 1.621 55.699 54.000 0.130 0.000 0.847 89 D CB -0.475 40.398 40.800 0.121 0.000 0.942 89 D HN 0.485 nan 8.370 nan 0.000 0.467 90 S N -0.558 115.171 115.700 0.048 0.000 2.522 90 S HA 0.018 4.487 4.470 -0.002 0.000 0.227 90 S C 1.024 175.652 174.600 0.047 0.000 0.986 90 S CA -0.126 58.100 58.200 0.043 0.000 0.929 90 S CB -0.130 63.099 63.200 0.048 0.000 0.769 90 S HN 0.089 nan 8.310 nan 0.000 0.529 91 L N 2.404 123.627 121.223 0.001 0.000 2.421 91 L HA 0.425 4.764 4.340 -0.002 0.000 0.263 91 L C 0.261 177.087 176.870 -0.073 0.000 1.122 91 L CA -0.950 53.891 54.840 0.002 0.000 0.804 91 L CB 0.613 42.639 42.059 -0.055 0.000 1.150 91 L HN 0.335 nan 8.230 nan 0.000 0.457 92 D N 0.340 120.703 120.400 -0.062 0.000 2.371 92 D HA 0.238 4.877 4.640 -0.002 0.000 0.242 92 D C 0.908 177.107 176.300 -0.169 0.000 1.218 92 D CA -0.049 53.890 54.000 -0.102 0.000 0.945 92 D CB 0.951 41.690 40.800 -0.102 0.000 1.137 92 D HN 0.551 nan 8.370 nan 0.000 0.464 93 A N 0.483 123.218 122.820 -0.142 0.000 1.908 93 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 93 A C 2.140 179.611 177.584 -0.189 0.000 1.181 93 A CA 1.646 53.603 52.037 -0.134 0.000 0.627 93 A CB -1.049 17.921 19.000 -0.050 0.000 0.818 93 A HN 0.448 nan 8.150 nan 0.000 0.445 94 V N -0.122 119.616 119.914 -0.294 0.000 2.323 94 V HA -0.235 3.884 4.120 -0.002 0.000 0.244 94 V C 2.585 178.351 176.094 -0.546 0.000 1.041 94 V CA 2.092 64.052 62.300 -0.567 0.000 1.025 94 V CB -0.843 30.491 31.823 -0.816 0.000 0.656 94 V HN 0.522 nan 8.190 nan 0.000 0.451 95 R N -0.147 120.102 120.500 -0.418 0.000 2.096 95 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 95 R C 2.529 178.692 176.300 -0.227 0.000 1.127 95 R CA 1.413 57.321 56.100 -0.320 0.000 0.968 95 R CB -0.398 29.795 30.300 -0.177 0.000 0.861 95 R HN 0.460 nan 8.270 nan 0.000 0.440 96 R N 0.112 120.461 120.500 -0.251 0.000 2.096 96 R HA -0.179 4.160 4.340 -0.002 0.000 0.240 96 R C 2.449 178.687 176.300 -0.104 0.000 1.139 96 R CA 1.926 57.852 56.100 -0.290 0.000 0.952 96 R CB -0.529 29.465 30.300 -0.510 0.000 0.854 96 R HN 0.292 nan 8.270 nan 0.000 0.436 97 C N -0.223 118.986 119.300 -0.151 0.000 2.425 97 C HA -0.078 4.381 4.460 -0.002 0.000 0.277 97 C C 2.885 177.775 174.990 -0.167 0.000 1.280 97 C CA 0.580 59.542 59.018 -0.093 0.000 1.744 97 C CB -1.066 26.657 27.740 -0.028 0.000 1.989 97 C HN 0.608 nan 8.230 nan 0.000 0.491 98 A N 0.161 122.754 122.820 -0.377 0.000 1.908 98 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 98 A C 2.046 179.452 177.584 -0.297 0.000 1.181 98 A CA 1.713 53.397 52.037 -0.589 0.000 0.627 98 A CB -0.610 17.527 19.000 -1.438 0.000 0.818 98 A HN 0.497 nan 8.150 nan 0.000 0.445 99 L N -0.179 121.032 121.223 -0.021 0.000 2.093 99 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 99 L C 2.210 179.158 176.870 0.130 0.000 1.085 99 L CA 1.486 56.469 54.840 0.240 0.000 0.755 99 L CB -0.332 41.931 42.059 0.340 0.000 0.904 99 L HN 0.439 nan 8.230 nan 0.000 0.435 100 I N -0.501 120.134 120.570 0.108 0.000 2.286 100 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 100 I C 2.330 178.490 176.117 0.072 0.000 1.115 100 I CA 1.127 62.477 61.300 0.083 0.000 1.392 100 I CB -0.575 37.455 38.000 0.050 0.000 1.065 100 I HN 0.430 nan 8.210 nan 0.000 0.418 101 N N 1.561 120.278 118.700 0.028 0.000 2.043 101 N HA -0.201 4.539 4.740 -0.002 0.000 0.193 101 N C 1.976 177.566 175.510 0.133 0.000 1.037 101 N CA 1.827 54.913 53.050 0.061 0.000 0.851 101 N CB -0.127 38.382 38.487 0.036 0.000 1.027 101 N HN 0.261 nan 8.380 nan 0.000 0.422 102 M N 0.084 119.715 119.600 0.051 0.000 2.080 102 M HA -0.155 4.324 4.480 -0.002 0.000 0.260 102 M C 2.264 178.529 176.300 -0.058 0.000 1.068 102 M CA 1.251 56.495 55.300 -0.094 0.000 1.109 102 M CB -0.323 32.104 32.600 -0.289 0.000 1.342 102 M HN -0.043 nan 8.290 nan 0.000 0.405 103 V N -0.142 119.775 119.914 0.004 0.000 2.407 103 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 103 V C 2.113 178.254 176.094 0.079 0.000 1.055 103 V CA 1.817 64.126 62.300 0.014 0.000 1.049 103 V CB -0.788 31.047 31.823 0.019 0.000 0.662 103 V HN 0.382 nan 8.190 nan 0.000 0.455 104 F N 0.545 120.493 119.950 -0.004 0.000 2.134 104 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 104 F C 2.538 178.365 175.800 0.046 0.000 1.097 104 F CA 2.316 60.335 58.000 0.033 0.000 1.264 104 F CB -0.126 38.912 39.000 0.062 0.000 1.001 104 F HN 0.113 nan 8.300 nan 0.000 0.479 105 Q N 0.090 120.060 119.800 0.283 0.000 2.049 105 Q HA -0.165 4.174 4.340 -0.002 0.000 0.198 105 Q C 1.991 178.030 176.000 0.064 0.000 0.971 105 Q CA 1.813 57.736 55.803 0.199 0.000 0.833 105 Q CB -0.088 28.816 28.738 0.277 0.000 0.896 105 Q HN 0.613 nan 8.270 nan 0.000 0.434 106 M N -1.734 117.867 119.600 0.001 0.000 2.346 106 M HA 0.360 4.839 4.480 -0.002 0.000 0.280 106 M C 0.309 176.587 176.300 -0.037 0.000 1.075 106 M CA 0.549 55.836 55.300 -0.023 0.000 0.989 106 M CB 1.063 33.620 32.600 -0.071 0.000 1.447 106 M HN 0.135 nan 8.290 nan 0.000 0.511 107 G N 1.798 110.567 108.800 -0.052 0.000 2.825 107 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.684 107 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.684 107 G C -0.063 174.811 174.900 -0.044 0.000 1.528 107 G CA 0.152 45.220 45.100 -0.052 0.000 0.963 107 G HN 0.607 nan 8.290 nan 0.000 0.577 108 E N -0.374 119.804 120.200 -0.036 0.000 2.058 108 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 108 E C 2.789 179.380 176.600 -0.014 0.000 0.997 108 E CA 2.077 58.461 56.400 -0.028 0.000 0.801 108 E CB -0.176 29.509 29.700 -0.025 0.000 0.746 108 E HN 0.661 nan 8.360 nan 0.000 0.450 109 T N -0.259 114.291 114.554 -0.007 0.000 2.684 109 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 109 T C 1.750 176.471 174.700 0.035 0.000 1.036 109 T CA 1.247 63.353 62.100 0.010 0.000 1.148 109 T CB -0.708 68.164 68.868 0.007 0.000 0.863 109 T HN 0.384 nan 8.240 nan 0.000 0.436 110 G N 1.114 109.933 108.800 0.032 0.000 2.459 110 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 110 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 110 G C 1.717 176.683 174.900 0.111 0.000 1.183 110 G CA 1.034 46.182 45.100 0.079 0.000 0.776 110 G HN 0.447 nan 8.290 nan 0.000 0.552 111 V N 1.607 121.494 119.914 -0.046 0.000 2.407 111 V HA -0.091 4.028 4.120 -0.002 0.000 0.248 111 V C 3.295 179.407 176.094 0.029 0.000 1.055 111 V CA 1.835 64.038 62.300 -0.162 0.000 1.049 111 V CB -0.834 30.863 31.823 -0.210 0.000 0.662 111 V HN 0.474 nan 8.190 nan 0.000 0.455 112 A N 0.612 123.457 122.820 0.042 0.000 2.125 112 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 112 A C 2.280 179.923 177.584 0.099 0.000 1.156 112 A CA 1.577 53.648 52.037 0.057 0.000 0.671 112 A CB -0.882 18.136 19.000 0.030 0.000 0.794 112 A HN 0.555 nan 8.150 nan 0.000 0.459 113 G N -1.666 107.228 108.800 0.157 0.000 2.534 113 G HA2 0.028 3.987 3.960 -0.002 0.000 0.217 113 G HA3 0.028 3.987 3.960 -0.002 0.000 0.217 113 G C 0.600 175.586 174.900 0.143 0.000 1.128 113 G CA 0.020 45.201 45.100 0.135 0.000 0.784 113 G HN 0.488 nan 8.290 nan 0.000 0.542 114 F N 2.176 122.105 119.950 -0.035 0.000 2.705 114 F HA 0.157 4.682 4.527 -0.003 0.000 0.355 114 F C 2.030 177.808 175.800 -0.037 0.000 1.172 114 F CA -0.581 57.397 58.000 -0.037 0.000 1.332 114 F CB -0.159 38.804 39.000 -0.062 0.000 1.621 114 F HN -0.052 nan 8.300 nan 0.000 0.605 115 T N -0.165 114.433 114.554 0.074 0.000 2.592 115 T HA -0.303 4.046 4.350 -0.002 0.000 0.267 115 T C 1.966 176.679 174.700 0.021 0.000 1.060 115 T CA 1.955 64.075 62.100 0.034 0.000 1.167 115 T CB -0.148 68.724 68.868 0.005 0.000 0.863 115 T HN 0.417 nan 8.240 nan 0.000 0.431 116 N N 0.820 119.524 118.700 0.006 0.000 2.166 116 N HA -0.025 4.714 4.740 -0.002 0.000 0.186 116 N C 2.222 177.732 175.510 0.000 0.000 1.019 116 N CA 1.056 54.103 53.050 -0.005 0.000 0.856 116 N CB -0.543 37.933 38.487 -0.019 0.000 0.993 116 N HN 0.294 nan 8.380 nan 0.000 0.426 117 S N 1.391 117.111 115.700 0.034 0.000 2.368 117 S HA 0.048 4.517 4.470 -0.002 0.000 0.225 117 S C 2.171 176.750 174.600 -0.035 0.000 1.030 117 S CA 0.548 58.762 58.200 0.023 0.000 0.999 117 S CB -0.221 63.046 63.200 0.112 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 L N 0.944 122.163 121.223 -0.008 0.000 2.012 118 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 118 L C 2.798 179.646 176.870 -0.037 0.000 1.073 118 L CA 1.353 56.175 54.840 -0.029 0.000 0.748 118 L CB -0.494 41.569 42.059 0.006 0.000 0.891 118 L HN 0.254 nan 8.230 nan 0.000 0.431 119 R N 0.164 120.646 120.500 -0.029 0.000 2.083 119 R HA -0.180 4.159 4.340 -0.002 0.000 0.237 119 R C 2.344 178.601 176.300 -0.071 0.000 1.137 119 R CA 1.716 57.791 56.100 -0.041 0.000 0.951 119 R CB -0.157 30.124 30.300 -0.032 0.000 0.851 119 R HN 0.317 nan 8.270 nan 0.000 0.434 120 M N 0.188 119.742 119.600 -0.077 0.000 2.229 120 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 120 M C 2.176 178.376 176.300 -0.167 0.000 1.063 120 M CA 1.347 56.578 55.300 -0.115 0.000 1.114 120 M CB -0.111 32.440 32.600 -0.083 0.000 1.387 120 M HN 0.162 nan 8.290 nan 0.000 0.420 121 L N -0.363 120.790 121.223 -0.117 0.000 2.056 121 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 121 L C 2.659 179.464 176.870 -0.109 0.000 1.078 121 L CA 1.309 56.107 54.840 -0.070 0.000 0.749 121 L CB -0.647 41.384 42.059 -0.048 0.000 0.901 121 L HN 0.373 nan 8.230 nan 0.000 0.433 122 Q N -0.096 119.656 119.800 -0.079 0.000 2.170 122 Q HA -0.248 4.091 4.340 -0.002 0.000 0.203 122 Q C 1.964 177.885 176.000 -0.132 0.000 0.976 122 Q CA 1.438 57.204 55.803 -0.063 0.000 0.858 122 Q CB 0.074 28.791 28.738 -0.035 0.000 0.907 122 Q HN 0.581 nan 8.270 nan 0.000 0.433 123 Q N -0.194 119.493 119.800 -0.188 0.000 2.444 123 Q HA -0.004 4.335 4.340 -0.002 0.000 0.206 123 Q C -0.348 175.415 176.000 -0.395 0.000 0.948 123 Q CA 0.193 55.860 55.803 -0.226 0.000 0.946 123 Q CB 0.369 28.998 28.738 -0.180 0.000 1.027 123 Q HN 0.173 nan 8.270 nan 0.000 0.513 124 K N 0.288 120.286 120.400 -0.670 0.000 3.129 124 K HA -0.200 4.119 4.320 -0.002 0.000 0.273 124 K C -0.717 175.034 176.600 -1.415 0.000 1.123 124 K CA 0.567 55.985 56.287 -1.448 0.000 0.800 124 K CB -1.372 30.605 32.500 -0.872 0.000 1.238 124 K HN 0.278 nan 8.250 nan 0.000 0.492 125 R N 0.372 120.383 120.500 -0.815 0.000 3.171 125 R HA 0.104 4.443 4.340 -0.002 0.000 0.241 125 R C 0.737 176.902 176.300 -0.224 0.000 1.421 125 R CA -0.370 55.462 56.100 -0.446 0.000 1.444 125 R CB -0.182 29.974 30.300 -0.240 0.000 1.247 125 R HN 0.276 nan 8.270 nan 0.000 0.636 126 W N 0.912 122.210 121.300 -0.003 0.000 2.317 126 W HA -0.225 4.435 4.660 -0.000 0.000 0.318 126 W C 1.214 177.744 176.519 0.019 0.000 1.227 126 W CA 0.644 57.997 57.345 0.014 0.000 1.269 126 W CB -0.143 29.334 29.460 0.028 0.000 1.155 126 W HN 0.377 nan 8.180 nan 0.000 0.484 127 D N 0.130 120.665 120.400 0.225 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 127 D C 1.793 178.143 176.300 0.084 0.000 0.987 127 D CA 1.713 55.793 54.000 0.134 0.000 0.829 127 D CB -0.392 40.463 40.800 0.092 0.000 0.961 127 D HN 0.191 nan 8.370 nan 0.000 0.460 128 E N 0.559 120.788 120.200 0.047 0.000 2.072 128 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 128 E C 2.043 178.659 176.600 0.026 0.000 0.985 128 E CA 1.191 57.600 56.400 0.016 0.000 0.801 128 E CB -0.298 29.390 29.700 -0.020 0.000 0.750 128 E HN 0.241 nan 8.360 nan 0.000 0.452 129 A N 1.234 124.078 122.820 0.040 0.000 1.933 129 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 129 A C 2.390 180.022 177.584 0.080 0.000 1.175 129 A CA 1.828 53.889 52.037 0.040 0.000 0.628 129 A CB -0.895 18.126 19.000 0.034 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.679 122.213 122.820 0.121 0.000 1.902 130 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 130 A C 2.245 179.873 177.584 0.072 0.000 1.181 130 A CA 1.816 53.936 52.037 0.138 0.000 0.623 130 A CB -0.909 18.177 19.000 0.144 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 V N 1.026 120.963 119.914 0.039 0.000 2.358 131 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 131 V C 2.506 178.593 176.094 -0.013 0.000 1.047 131 V CA 2.114 64.409 62.300 -0.008 0.000 1.035 131 V CB -0.849 30.972 31.823 -0.004 0.000 0.658 131 V HN 0.751 nan 8.190 nan 0.000 0.452 132 N N 0.169 118.882 118.700 0.021 0.000 2.142 132 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 132 N C 1.905 177.467 175.510 0.086 0.000 1.023 132 N CA 1.400 54.468 53.050 0.029 0.000 0.852 132 N CB -0.074 38.430 38.487 0.028 0.000 0.998 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.880 122.201 121.223 0.164 0.000 2.127 133 L HA -0.123 4.216 4.340 -0.002 0.000 0.211 133 L C 2.515 179.587 176.870 0.336 0.000 1.089 133 L CA 1.176 56.234 54.840 0.363 0.000 0.757 133 L CB -0.357 41.967 42.059 0.442 0.000 0.899 133 L HN 0.184 nan 8.230 nan 0.000 0.434 134 A N -1.161 121.664 122.820 0.009 0.000 2.066 134 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 134 A C 1.233 178.645 177.584 -0.286 0.000 1.157 134 A CA 0.825 52.580 52.037 -0.470 0.000 0.670 134 A CB -0.162 18.333 19.000 -0.842 0.000 0.804 134 A HN 0.248 nan 8.150 nan 0.000 0.453 135 E N 1.605 121.764 120.200 -0.067 0.000 2.110 135 E HA 0.226 4.575 4.350 -0.002 0.000 0.300 135 E C -0.549 176.076 176.600 0.041 0.000 1.278 135 E CA 0.204 56.594 56.400 -0.017 0.000 1.365 135 E CB -0.393 29.290 29.700 -0.028 0.000 1.283 135 E HN 0.564 nan 8.360 nan 0.000 0.490 136 S N -0.688 115.098 115.700 0.143 0.000 2.570 136 S HA 0.373 4.842 4.470 -0.002 0.000 0.270 136 S C 0.697 175.454 174.600 0.262 0.000 1.149 136 S CA -1.004 57.307 58.200 0.185 0.000 0.837 136 S CB 2.495 65.930 63.200 0.392 0.000 1.124 136 S HN 0.287 nan 8.310 nan 0.000 0.465 137 R N -0.235 120.398 120.500 0.222 0.000 2.081 137 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 137 R C 1.876 178.362 176.300 0.311 0.000 1.131 137 R CA 2.042 58.272 56.100 0.215 0.000 0.960 137 R CB -0.501 29.900 30.300 0.169 0.000 0.856 137 R HN 0.801 nan 8.270 nan 0.000 0.436 138 W N 0.772 122.209 121.300 0.227 0.000 2.302 138 W HA -0.336 4.324 4.660 -0.000 0.000 0.320 138 W C 1.908 178.558 176.519 0.218 0.000 1.241 138 W CA 2.140 59.632 57.345 0.246 0.000 1.264 138 W CB -1.058 28.622 29.460 0.367 0.000 1.154 138 W HN 0.213 nan 8.180 nan 0.000 0.483 139 Y N 1.452 121.781 120.300 0.049 0.000 2.145 139 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 139 Y C 2.264 178.087 175.900 -0.128 0.000 1.145 139 Y CA 2.745 60.705 58.100 -0.235 0.000 1.148 139 Y CB -1.000 37.427 38.460 -0.055 0.000 0.981 139 Y HN 0.030 nan 8.280 nan 0.000 0.507 140 N N -0.592 118.183 118.700 0.125 0.000 2.166 140 N HA -0.187 4.552 4.740 -0.002 0.000 0.186 140 N C 1.667 177.138 175.510 -0.065 0.000 1.019 140 N CA 1.407 54.473 53.050 0.028 0.000 0.856 140 N CB -0.102 38.450 38.487 0.107 0.000 0.993 140 N HN 0.320 nan 8.380 nan 0.000 0.426 141 Q N -0.512 119.270 119.800 -0.030 0.000 2.096 141 Q HA 0.051 4.391 4.340 -0.002 0.000 0.197 141 Q C 0.504 176.447 176.000 -0.096 0.000 0.964 141 Q CA 1.118 56.901 55.803 -0.033 0.000 0.838 141 Q CB -0.146 28.616 28.738 0.040 0.000 0.906 141 Q HN 0.454 nan 8.270 nan 0.000 0.444 142 T N -2.130 112.315 114.554 -0.181 0.000 3.504 142 T HA 0.307 4.656 4.350 -0.002 0.000 0.286 142 T C -2.328 172.126 174.700 -0.411 0.000 1.530 142 T CA -1.575 60.392 62.100 -0.221 0.000 1.652 142 T CB 1.279 70.074 68.868 -0.121 0.000 0.895 142 T HN -0.092 nan 8.240 nan 0.000 0.674 143 P HA -0.126 nan 4.420 nan 0.000 0.215 143 P C 1.171 178.174 177.300 -0.495 0.000 1.153 143 P CA 1.245 63.916 63.100 -0.714 0.000 0.853 143 P CB 0.082 31.409 31.700 -0.622 0.000 0.788 144 N N -0.457 118.064 118.700 -0.299 0.000 2.106 144 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 144 N C 2.101 177.498 175.510 -0.189 0.000 1.029 144 N CA 0.752 53.678 53.050 -0.207 0.000 0.848 144 N CB -0.379 38.021 38.487 -0.145 0.000 1.007 144 N HN 0.097 nan 8.380 nan 0.000 0.423 145 R N 1.337 121.737 120.500 -0.166 0.000 2.073 145 R HA -0.062 4.277 4.340 -0.002 0.000 0.234 145 R C 2.193 178.416 176.300 -0.128 0.000 1.134 145 R CA 1.460 57.508 56.100 -0.086 0.000 0.952 145 R CB -0.320 29.986 30.300 0.011 0.000 0.850 145 R HN 0.159 nan 8.270 nan 0.000 0.433 146 A N 1.317 123.892 122.820 -0.408 0.000 1.917 146 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 146 A C 2.079 179.520 177.584 -0.239 0.000 1.182 146 A CA 1.899 53.485 52.037 -0.753 0.000 0.633 146 A CB -0.465 17.643 19.000 -1.487 0.000 0.819 146 A HN 0.433 nan 8.150 nan 0.000 0.448 147 K N -0.886 119.421 120.400 -0.155 0.000 2.097 147 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 147 K C 2.353 178.954 176.600 0.001 0.000 1.049 147 K CA 1.294 57.586 56.287 0.008 0.000 0.933 147 K CB -0.163 32.324 32.500 -0.022 0.000 0.717 147 K HN 0.412 nan 8.250 nan 0.000 0.442 148 R N 0.294 120.752 120.500 -0.070 0.000 2.081 148 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 148 R C 2.270 178.607 176.300 0.062 0.000 1.131 148 R CA 1.299 57.320 56.100 -0.132 0.000 0.960 148 R CB -0.385 29.671 30.300 -0.406 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.321 121.337 119.914 0.170 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 149 V C 2.265 178.488 176.094 0.214 0.000 1.047 149 V CA 1.644 64.080 62.300 0.227 0.000 1.035 149 V CB -0.375 31.706 31.823 0.429 0.000 0.658 149 V HN 0.259 nan 8.190 nan 0.000 0.452 150 I N 0.030 120.793 120.570 0.321 0.000 2.226 150 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 150 I C 2.559 178.815 176.117 0.232 0.000 1.100 150 I CA 1.868 63.390 61.300 0.370 0.000 1.374 150 I CB -0.603 37.583 38.000 0.309 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N -0.074 114.557 114.554 0.128 0.000 2.788 151 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 151 T C 1.883 176.590 174.700 0.013 0.000 1.044 151 T CA 1.992 64.130 62.100 0.064 0.000 1.139 151 T CB -0.319 68.566 68.868 0.028 0.000 0.867 151 T HN 0.388 nan 8.240 nan 0.000 0.454 152 T N 1.375 115.918 114.554 -0.018 0.000 2.788 152 T HA -0.005 4.344 4.350 -0.002 0.000 0.268 152 T C 1.585 176.141 174.700 -0.240 0.000 1.044 152 T CA 1.039 63.036 62.100 -0.172 0.000 1.139 152 T CB -0.498 68.246 68.868 -0.207 0.000 0.867 152 T HN 0.405 nan 8.240 nan 0.000 0.454 153 F N 0.842 120.738 119.950 -0.090 0.000 2.206 153 F HA 0.039 4.566 4.527 -0.001 0.000 0.298 153 F C 2.806 178.481 175.800 -0.210 0.000 1.090 153 F CA 0.646 58.565 58.000 -0.134 0.000 1.323 153 F CB -0.075 38.950 39.000 0.042 0.000 1.028 153 F HN -0.051 nan 8.300 nan 0.000 0.492 154 R N 0.209 120.778 120.500 0.115 0.000 2.070 154 R HA -0.167 4.172 4.340 -0.002 0.000 0.233 154 R C 2.281 178.513 176.300 -0.113 0.000 1.137 154 R CA 2.194 58.334 56.100 0.067 0.000 0.945 154 R CB -0.509 29.854 30.300 0.105 0.000 0.845 154 R HN 0.351 nan 8.270 nan 0.000 0.430 155 T N -4.335 110.130 114.554 -0.149 0.000 3.044 155 T HA 0.167 4.516 4.350 -0.002 0.000 0.255 155 T C 1.312 175.832 174.700 -0.300 0.000 1.073 155 T CA 0.674 62.664 62.100 -0.182 0.000 1.125 155 T CB 0.536 69.344 68.868 -0.101 0.000 0.908 155 T HN 0.432 nan 8.240 nan 0.000 0.480 156 G N 1.656 110.225 108.800 -0.384 0.000 2.143 156 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.248 156 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.248 156 G C 0.240 174.909 174.900 -0.385 0.000 0.991 156 G CA 0.812 45.649 45.100 -0.438 0.000 0.689 156 G HN 1.267 nan 8.290 nan 0.000 0.522 157 T N -4.604 109.751 114.554 -0.331 0.000 2.888 157 T HA 0.599 4.948 4.350 -0.002 0.000 0.288 157 T C 0.335 174.876 174.700 -0.266 0.000 1.063 157 T CA -0.472 61.464 62.100 -0.273 0.000 1.010 157 T CB 1.336 70.151 68.868 -0.088 0.000 1.214 157 T HN 0.319 nan 8.240 nan 0.000 0.533 158 W N 0.319 121.620 121.300 0.002 0.000 3.325 158 W HA 0.258 4.918 4.660 -0.001 0.000 0.370 158 W C 0.894 177.473 176.519 0.099 0.000 1.169 158 W CA -0.590 56.791 57.345 0.061 0.000 1.874 158 W CB 0.060 29.535 29.460 0.024 0.000 1.076 158 W HN 0.728 nan 8.180 nan 0.000 0.684 159 D N 1.065 121.594 120.400 0.216 0.000 2.149 159 D HA -0.257 4.382 4.640 -0.002 0.000 0.194 159 D C 2.241 178.612 176.300 0.118 0.000 1.001 159 D CA 1.993 56.077 54.000 0.139 0.000 0.849 159 D CB -0.668 40.170 40.800 0.064 0.000 0.939 159 D HN 0.195 nan 8.370 nan 0.000 0.449 160 A N -0.543 122.337 122.820 0.099 0.000 2.070 160 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 160 A C 1.467 178.921 177.584 -0.216 0.000 1.159 160 A CA 1.005 52.996 52.037 -0.076 0.000 0.656 160 A CB -0.644 18.261 19.000 -0.158 0.000 0.800 160 A HN 0.329 nan 8.150 nan 0.000 0.453 161 Y N -1.219 119.146 120.300 0.109 0.000 2.458 161 Y HA 0.202 4.751 4.550 -0.002 0.000 0.256 161 Y C 1.885 177.810 175.900 0.042 0.000 1.159 161 Y CA 0.277 58.426 58.100 0.081 0.000 1.261 161 Y CB 0.367 38.899 38.460 0.120 0.000 1.119 161 Y HN 0.161 nan 8.280 nan 0.000 0.524 162 K N -0.061 120.436 120.400 0.162 0.000 2.459 162 K HA -0.029 4.290 4.320 -0.002 0.000 0.193 162 K C 1.057 177.686 176.600 0.049 0.000 1.030 162 K CA 0.358 56.704 56.287 0.098 0.000 1.026 162 K CB 0.121 32.683 32.500 0.103 0.000 0.809 162 K HN 0.234 nan 8.250 nan 0.000 0.504 163 N N 0.339 119.059 118.700 0.034 0.000 2.092 163 N HA -0.058 4.681 4.740 -0.002 0.000 0.189 163 N C 0.389 175.902 175.510 0.004 0.000 1.040 163 N CA 0.792 53.846 53.050 0.007 0.000 0.845 163 N CB -0.078 38.397 38.487 -0.021 0.000 1.017 163 N HN -0.071 nan 8.380 nan 0.000 0.426 164 L N 0.000 121.228 121.223 0.008 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.847 54.840 0.011 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