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 251l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEAA VNAAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.821 176.300 -0.798 0.000 1.140 1 M CA 0.000 54.868 55.300 -0.720 0.000 0.988 1 M CB 0.000 31.920 32.600 -1.134 0.000 1.302 2 N N 1.483 119.752 118.700 -0.718 0.000 3.106 2 N HA 0.432 5.173 4.740 0.001 0.000 0.253 2 N C -0.186 175.162 175.510 -0.270 0.000 1.506 2 N CA -0.509 52.321 53.050 -0.366 0.000 0.876 2 N CB 0.348 38.808 38.487 -0.045 0.000 1.452 2 N HN 0.724 nan 8.380 nan 0.000 0.542 3 I N -0.400 120.134 120.570 -0.059 0.000 2.264 3 I HA -0.041 4.130 4.170 0.001 0.000 0.248 3 I C 1.062 177.045 176.117 -0.224 0.000 1.111 3 I CA 1.507 62.723 61.300 -0.140 0.000 1.382 3 I CB -0.387 37.492 38.000 -0.201 0.000 1.060 3 I HN 0.591 nan 8.210 nan 0.000 0.418 4 F N 1.009 120.907 119.950 -0.087 0.000 2.084 4 F HA -0.164 4.364 4.527 0.001 0.000 0.296 4 F C 2.538 178.408 175.800 0.117 0.000 1.111 4 F CA 1.994 60.010 58.000 0.027 0.000 1.224 4 F CB -0.767 38.209 39.000 -0.041 0.000 0.991 4 F HN 0.089 nan 8.300 nan 0.000 0.471 5 E N -0.226 120.050 120.200 0.126 0.000 2.051 5 E HA -0.267 4.083 4.350 0.001 0.000 0.192 5 E C 2.246 178.785 176.600 -0.102 0.000 0.991 5 E CA 1.356 57.745 56.400 -0.019 0.000 0.799 5 E CB -0.273 29.340 29.700 -0.144 0.000 0.748 5 E HN 0.363 nan 8.360 nan 0.000 0.449 6 M N 0.638 120.094 119.600 -0.239 0.000 2.115 6 M HA -0.231 4.250 4.480 0.001 0.000 0.258 6 M C 2.168 178.386 176.300 -0.137 0.000 1.071 6 M CA 1.689 56.775 55.300 -0.357 0.000 1.100 6 M CB -0.166 32.204 32.600 -0.383 0.000 1.292 6 M HN 0.135 nan 8.290 nan 0.000 0.415 7 L N -0.341 120.825 121.223 -0.095 0.000 2.265 7 L HA -0.180 4.160 4.340 0.001 0.000 0.215 7 L C 2.501 179.320 176.870 -0.085 0.000 1.117 7 L CA 0.948 55.731 54.840 -0.095 0.000 0.782 7 L CB -0.566 41.361 42.059 -0.221 0.000 0.914 7 L HN 0.384 nan 8.230 nan 0.000 0.441 8 R N 0.551 121.021 120.500 -0.050 0.000 2.189 8 R HA -0.090 4.251 4.340 0.001 0.000 0.218 8 R C 1.993 178.254 176.300 -0.065 0.000 1.074 8 R CA 1.212 57.224 56.100 -0.147 0.000 0.991 8 R CB -0.151 30.086 30.300 -0.105 0.000 0.883 8 R HN 0.292 nan 8.270 nan 0.000 0.457 9 I N 0.378 120.954 120.570 0.010 0.000 2.400 9 I HA -0.151 4.019 4.170 0.001 0.000 0.248 9 I C 1.227 177.396 176.117 0.086 0.000 1.109 9 I CA 1.008 62.349 61.300 0.069 0.000 1.425 9 I CB -0.115 37.984 38.000 0.164 0.000 1.094 9 I HN 0.137 nan 8.210 nan 0.000 0.425 10 D N 0.593 121.069 120.400 0.125 0.000 2.183 10 D HA -0.126 4.515 4.640 0.001 0.000 0.203 10 D C 1.990 178.342 176.300 0.087 0.000 0.969 10 D CA 1.023 55.099 54.000 0.128 0.000 0.842 10 D CB -0.058 40.854 40.800 0.186 0.000 0.957 10 D HN 0.340 nan 8.370 nan 0.000 0.484 11 E N 0.104 120.335 120.200 0.052 0.000 2.251 11 E HA 0.209 4.560 4.350 0.001 0.000 0.194 11 E C 1.445 178.059 176.600 0.024 0.000 0.964 11 E CA 0.596 57.038 56.400 0.070 0.000 0.868 11 E CB 0.524 30.271 29.700 0.078 0.000 0.828 11 E HN 0.199 nan 8.360 nan 0.000 0.481 12 G N 1.529 110.309 108.800 -0.033 0.000 2.693 12 G HA2 -0.228 3.733 3.960 0.001 0.000 0.226 12 G HA3 -0.228 3.733 3.960 0.001 0.000 0.226 12 G C -0.845 174.013 174.900 -0.070 0.000 1.354 12 G CA -0.120 44.946 45.100 -0.057 0.000 0.873 12 G HN 0.238 nan 8.290 nan 0.000 0.562 13 L N -0.209 120.975 121.223 -0.065 0.000 2.504 13 L HA 0.815 5.155 4.340 0.001 0.000 0.265 13 L C -0.367 176.490 176.870 -0.022 0.000 0.975 13 L CA -0.756 54.061 54.840 -0.038 0.000 0.864 13 L CB 1.498 43.526 42.059 -0.051 0.000 1.212 13 L HN 0.733 nan 8.230 nan 0.000 0.416 14 R N 5.570 126.094 120.500 0.040 0.000 2.562 14 R HA 0.518 4.859 4.340 0.001 0.000 0.298 14 R C -0.013 176.377 176.300 0.151 0.000 0.961 14 R CA -0.628 55.515 56.100 0.072 0.000 0.881 14 R CB 1.893 32.199 30.300 0.010 0.000 1.159 14 R HN 0.811 nan 8.270 nan 0.000 0.450 15 L N 0.604 121.891 121.223 0.107 0.000 2.640 15 L HA 0.249 4.589 4.340 0.001 0.000 0.230 15 L C 0.353 177.286 176.870 0.105 0.000 1.123 15 L CA 0.030 54.927 54.840 0.095 0.000 0.900 15 L CB 0.016 42.109 42.059 0.056 0.000 1.146 15 L HN 0.276 nan 8.230 nan 0.000 0.484 16 K N 1.302 121.787 120.400 0.141 0.000 2.378 16 K HA 0.429 4.750 4.320 0.001 0.000 0.252 16 K C -0.448 176.285 176.600 0.221 0.000 0.931 16 K CA -0.542 55.828 56.287 0.139 0.000 0.794 16 K CB 1.238 33.800 32.500 0.104 0.000 1.181 16 K HN -0.076 nan 8.250 nan 0.000 0.425 17 I N 5.519 126.189 120.570 0.167 0.000 2.919 17 I HA -0.058 4.113 4.170 0.001 0.000 0.303 17 I C -0.056 176.223 176.117 0.269 0.000 1.221 17 I CA 0.681 62.081 61.300 0.167 0.000 1.444 17 I CB -0.187 37.883 38.000 0.117 0.000 1.331 17 I HN 0.692 nan 8.210 nan 0.000 0.572 18 Y N 4.704 125.108 120.300 0.172 0.000 2.644 18 Y HA 0.607 5.157 4.550 0.001 0.000 0.338 18 Y C -1.223 174.731 175.900 0.091 0.000 1.119 18 Y CA -1.560 56.616 58.100 0.126 0.000 1.060 18 Y CB 1.004 39.508 38.460 0.072 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.472 19 K N 2.341 122.834 120.400 0.156 0.000 2.185 19 K HA 0.215 4.535 4.320 0.001 0.000 0.269 19 K C -0.910 175.784 176.600 0.157 0.000 0.987 19 K CA -0.625 55.636 56.287 -0.043 0.000 0.865 19 K CB 1.364 33.777 32.500 -0.144 0.000 1.090 19 K HN 0.900 nan 8.250 nan 0.000 0.450 20 D N 0.453 120.887 120.400 0.057 0.000 2.277 20 D HA -0.081 4.559 4.640 0.001 0.000 0.279 20 D C 1.252 177.567 176.300 0.024 0.000 1.197 20 D CA -0.114 53.973 54.000 0.145 0.000 1.037 20 D CB -0.379 40.508 40.800 0.146 0.000 1.128 20 D HN 0.438 nan 8.370 nan 0.000 0.531 21 T N -2.300 112.261 114.554 0.012 0.000 2.896 21 T HA -0.091 4.260 4.350 0.001 0.000 0.263 21 T C 1.294 175.930 174.700 -0.107 0.000 1.050 21 T CA 0.846 62.927 62.100 -0.031 0.000 1.140 21 T CB -0.360 68.505 68.868 -0.005 0.000 0.877 21 T HN 0.307 nan 8.240 nan 0.000 0.457 22 E N 0.557 120.651 120.200 -0.176 0.000 2.358 22 E HA 0.122 4.473 4.350 0.001 0.000 0.195 22 E C 1.544 177.774 176.600 -0.616 0.000 1.010 22 E CA 0.716 56.894 56.400 -0.370 0.000 0.856 22 E CB -0.100 29.344 29.700 -0.426 0.000 0.795 22 E HN 0.744 nan 8.360 nan 0.000 0.504 23 G N 0.944 109.466 108.800 -0.464 0.000 2.131 23 G HA2 -0.218 3.742 3.960 0.001 0.000 0.201 23 G HA3 -0.218 3.742 3.960 0.001 0.000 0.201 23 G C -0.441 174.234 174.900 -0.375 0.000 1.000 23 G CA -0.218 44.646 45.100 -0.394 0.000 0.680 23 G HN 0.072 nan 8.290 nan 0.000 0.514 24 Y N -0.467 119.728 120.300 -0.175 0.000 2.387 24 Y HA 0.654 5.204 4.550 0.001 0.000 0.330 24 Y C 0.684 176.426 175.900 -0.264 0.000 1.133 24 Y CA -2.345 55.634 58.100 -0.202 0.000 1.152 24 Y CB 0.592 38.998 38.460 -0.089 0.000 1.215 24 Y HN 0.168 nan 8.280 nan 0.000 0.466 25 Y N 1.349 121.711 120.300 0.104 0.000 2.544 25 Y HA 0.287 4.838 4.550 0.001 0.000 0.330 25 Y C 0.664 176.485 175.900 -0.132 0.000 1.136 25 Y CA 0.506 58.586 58.100 -0.034 0.000 1.417 25 Y CB 0.177 38.627 38.460 -0.016 0.000 1.229 25 Y HN 0.506 nan 8.280 nan 0.000 0.532 26 T N 4.354 118.801 114.554 -0.179 0.000 2.841 26 T HA 0.721 5.071 4.350 0.001 0.000 0.296 26 T C -1.209 173.199 174.700 -0.486 0.000 1.166 26 T CA -0.720 61.155 62.100 -0.374 0.000 1.007 26 T CB 2.124 70.597 68.868 -0.658 0.000 1.253 26 T HN 0.542 nan 8.240 nan 0.000 0.511 27 I N -1.122 119.318 120.570 -0.216 0.000 3.298 27 I HA 0.559 4.729 4.170 0.001 0.000 0.315 27 I C 0.688 176.944 176.117 0.232 0.000 1.293 27 I CA 0.370 61.697 61.300 0.045 0.000 0.926 27 I CB 1.379 39.433 38.000 0.090 0.000 1.321 27 I HN 0.907 nan 8.210 nan 0.000 0.487 28 G N 2.950 111.903 108.800 0.254 0.000 2.596 28 G HA2 -0.291 3.670 3.960 0.001 0.000 0.304 28 G HA3 -0.291 3.670 3.960 0.001 0.000 0.304 28 G C -0.064 174.952 174.900 0.194 0.000 1.189 28 G CA 0.570 45.785 45.100 0.191 0.000 0.986 28 G HN 0.767 nan 8.290 nan 0.000 0.548 29 I N 2.388 123.051 120.570 0.156 0.000 2.620 29 I HA 0.491 4.661 4.170 0.001 0.000 0.280 29 I C 1.292 177.560 176.117 0.251 0.000 1.143 29 I CA 0.593 61.929 61.300 0.061 0.000 1.163 29 I CB 0.389 38.202 38.000 -0.311 0.000 1.461 29 I HN 1.785 nan 8.210 nan 0.000 0.530 30 G N 2.588 111.577 108.800 0.316 0.000 2.153 30 G HA2 -0.341 3.619 3.960 0.001 0.000 0.252 30 G HA3 -0.341 3.619 3.960 0.001 0.000 0.252 30 G C 0.203 175.247 174.900 0.241 0.000 0.994 30 G CA -0.013 45.298 45.100 0.352 0.000 0.698 30 G HN 0.707 nan 8.290 nan 0.000 0.521 31 H N -0.024 119.139 119.070 0.156 0.000 3.157 31 H HA 0.484 5.041 4.556 0.001 0.000 0.260 31 H C 0.802 176.129 175.328 -0.002 0.000 1.232 31 H CA -0.619 55.471 56.048 0.070 0.000 1.488 31 H CB 0.165 29.981 29.762 0.090 0.000 1.548 31 H HN 0.395 nan 8.280 nan 0.000 0.487 32 L N 5.385 126.363 121.223 -0.407 0.000 2.513 32 L HA 0.019 4.360 4.340 0.001 0.000 0.272 32 L C -0.109 176.631 176.870 -0.217 0.000 1.187 32 L CA 0.586 55.277 54.840 -0.248 0.000 0.895 32 L CB 0.194 42.128 42.059 -0.209 0.000 1.147 32 L HN 0.824 nan 8.230 nan 0.000 0.483 33 L N 3.026 124.215 121.223 -0.056 0.000 2.200 33 L HA 0.237 4.577 4.340 0.001 0.000 0.200 33 L C 0.830 177.688 176.870 -0.019 0.000 1.072 33 L CA 0.843 55.690 54.840 0.011 0.000 0.787 33 L CB 0.002 42.098 42.059 0.062 0.000 0.957 33 L HN 0.814 nan 8.230 nan 0.000 0.459 34 T N -2.047 112.504 114.554 -0.005 0.000 2.885 34 T HA 0.200 4.551 4.350 0.001 0.000 0.322 34 T C -0.110 174.516 174.700 -0.123 0.000 1.387 34 T CA -0.662 61.411 62.100 -0.045 0.000 1.041 34 T CB 1.645 70.517 68.868 0.007 0.000 1.287 34 T HN -0.042 nan 8.240 nan 0.000 0.491 35 K N 1.126 121.361 120.400 -0.274 0.000 2.361 35 K HA 0.122 4.443 4.320 0.001 0.000 0.196 35 K C 1.175 177.668 176.600 -0.177 0.000 1.039 35 K CA 0.183 56.121 56.287 -0.582 0.000 1.001 35 K CB 0.153 32.271 32.500 -0.637 0.000 0.795 35 K HN 0.595 nan 8.250 nan 0.000 0.495 36 S N 1.611 117.297 115.700 -0.023 0.000 2.585 36 S HA 0.121 4.592 4.470 0.001 0.000 0.273 36 S C -1.950 172.782 174.600 0.219 0.000 1.339 36 S CA -1.193 57.051 58.200 0.074 0.000 1.028 36 S CB 0.993 64.216 63.200 0.039 0.000 0.906 36 S HN -0.125 nan 8.310 nan 0.000 0.528 37 P HA 0.179 nan 4.420 nan 0.000 0.245 37 P C -0.005 177.471 177.300 0.293 0.000 1.206 37 P CA 0.147 63.417 63.100 0.283 0.000 0.781 37 P CB 0.068 31.865 31.700 0.161 0.000 0.994 38 S N 0.479 116.263 115.700 0.140 0.000 2.474 38 S HA 0.163 4.634 4.470 0.001 0.000 0.276 38 S C 1.099 175.584 174.600 -0.192 0.000 1.227 38 S CA -0.518 57.689 58.200 0.012 0.000 1.050 38 S CB -0.000 63.193 63.200 -0.011 0.000 0.939 38 S HN -0.064 nan 8.310 nan 0.000 0.490 39 L N 6.017 127.076 121.223 -0.274 0.000 2.362 39 L HA -0.014 4.326 4.340 0.001 0.000 0.219 39 L C 1.656 178.325 176.870 -0.335 0.000 1.134 39 L CA 1.598 56.103 54.840 -0.558 0.000 0.807 39 L CB -0.236 41.639 42.059 -0.307 0.000 0.927 39 L HN 0.591 nan 8.230 nan 0.000 0.447 40 N N 0.253 118.842 118.700 -0.185 0.000 2.173 40 N HA -0.072 4.669 4.740 0.001 0.000 0.184 40 N C 1.921 177.360 175.510 -0.117 0.000 1.025 40 N CA 1.363 54.340 53.050 -0.121 0.000 0.852 40 N CB -0.530 37.915 38.487 -0.070 0.000 0.998 40 N HN 0.449 nan 8.380 nan 0.000 0.427 41 A N 1.490 124.245 122.820 -0.108 0.000 1.958 41 A HA -0.119 4.202 4.320 0.001 0.000 0.221 41 A C 2.407 179.931 177.584 -0.099 0.000 1.178 41 A CA 2.226 54.215 52.037 -0.080 0.000 0.642 41 A CB -0.841 18.127 19.000 -0.054 0.000 0.816 41 A HN 0.359 nan 8.150 nan 0.000 0.453 42 A N -0.421 122.286 122.820 -0.188 0.000 1.855 42 A HA -0.150 4.171 4.320 0.001 0.000 0.215 42 A C 2.120 179.626 177.584 -0.130 0.000 1.191 42 A CA 1.792 53.709 52.037 -0.200 0.000 0.613 42 A CB -0.466 18.242 19.000 -0.487 0.000 0.829 42 A HN 0.547 nan 8.150 nan 0.000 0.442 43 K N -0.255 120.058 120.400 -0.145 0.000 2.032 43 K HA -0.157 4.164 4.320 0.001 0.000 0.209 43 K C 2.506 179.075 176.600 -0.052 0.000 1.048 43 K CA 1.559 57.796 56.287 -0.084 0.000 0.927 43 K CB -0.325 32.129 32.500 -0.078 0.000 0.712 43 K HN 0.483 nan 8.250 nan 0.000 0.441 44 S N 1.140 116.808 115.700 -0.054 0.000 2.359 44 S HA -0.216 4.255 4.470 0.001 0.000 0.223 44 S C 1.897 176.484 174.600 -0.023 0.000 1.039 44 S CA 1.486 59.665 58.200 -0.034 0.000 1.042 44 S CB -0.199 62.981 63.200 -0.033 0.000 0.915 44 S HN 0.206 nan 8.310 nan 0.000 0.439 45 E N 0.783 120.969 120.200 -0.023 0.000 2.085 45 E HA -0.124 4.227 4.350 0.001 0.000 0.194 45 E C 2.096 178.702 176.600 0.010 0.000 0.994 45 E CA 0.994 57.392 56.400 -0.003 0.000 0.801 45 E CB -0.743 28.957 29.700 0.001 0.000 0.743 45 E HN 0.478 nan 8.360 nan 0.000 0.453 46 L N 2.254 123.477 121.223 0.001 0.000 1.971 46 L HA -0.209 4.132 4.340 0.001 0.000 0.215 46 L C 1.664 178.532 176.870 -0.003 0.000 1.072 46 L CA 2.061 56.904 54.840 0.006 0.000 0.758 46 L CB -0.974 41.084 42.059 -0.002 0.000 0.889 46 L HN -0.045 nan 8.230 nan 0.000 0.433 47 D N -0.288 120.107 120.400 -0.009 0.000 2.116 47 D HA -0.270 4.370 4.640 0.001 0.000 0.193 47 D C 2.182 178.478 176.300 -0.007 0.000 0.998 47 D CA 1.779 55.773 54.000 -0.009 0.000 0.836 47 D CB -0.141 40.652 40.800 -0.012 0.000 0.951 47 D HN 0.446 nan 8.370 nan 0.000 0.449 48 K N 0.499 120.896 120.400 -0.005 0.000 2.097 48 K HA -0.076 4.245 4.320 0.001 0.000 0.206 48 K C 1.924 178.524 176.600 -0.001 0.000 1.049 48 K CA 1.306 57.592 56.287 -0.002 0.000 0.933 48 K CB 0.004 32.504 32.500 -0.001 0.000 0.717 48 K HN 0.046 nan 8.250 nan 0.000 0.442 49 A N 0.950 123.770 122.820 0.001 0.000 1.897 49 A HA -0.046 4.275 4.320 0.001 0.000 0.215 49 A C 1.960 179.528 177.584 -0.027 0.000 1.181 49 A CA 0.897 52.927 52.037 -0.010 0.000 0.620 49 A CB -0.264 18.725 19.000 -0.019 0.000 0.821 49 A HN 0.272 nan 8.150 nan 0.000 0.443 50 I N -0.870 119.686 120.570 -0.024 0.000 2.500 50 I HA 0.047 4.217 4.170 0.001 0.000 0.252 50 I C 1.752 177.862 176.117 -0.012 0.000 1.142 50 I CA 1.375 62.662 61.300 -0.021 0.000 1.451 50 I CB -1.473 36.518 38.000 -0.015 0.000 1.093 50 I HN 0.557 nan 8.210 nan 0.000 0.430 51 G N 2.533 111.328 108.800 -0.009 0.000 2.255 51 G HA2 -0.238 3.723 3.960 0.001 0.000 0.239 51 G HA3 -0.238 3.723 3.960 0.001 0.000 0.239 51 G C 0.344 175.241 174.900 -0.005 0.000 1.083 51 G CA 0.447 45.543 45.100 -0.006 0.000 0.826 51 G HN 0.649 nan 8.290 nan 0.000 0.493 52 R N -2.183 118.314 120.500 -0.005 0.000 2.829 52 R HA 0.300 4.641 4.340 0.001 0.000 0.284 52 R C -1.607 174.690 176.300 -0.005 0.000 1.006 52 R CA -0.759 55.338 56.100 -0.004 0.000 0.844 52 R CB -0.236 30.062 30.300 -0.003 0.000 1.309 52 R HN 0.023 nan 8.270 nan 0.000 0.494 53 N N 0.912 119.609 118.700 -0.004 0.000 2.508 53 N HA 0.074 4.815 4.740 0.001 0.000 0.253 53 N C 0.590 176.098 175.510 -0.003 0.000 1.145 53 N CA 0.437 53.484 53.050 -0.005 0.000 0.973 53 N CB 1.458 39.942 38.487 -0.005 0.000 1.305 53 N HN 0.633 nan 8.380 nan 0.000 0.506 54 T N -0.677 113.875 114.554 -0.003 0.000 3.035 54 T HA -0.010 4.340 4.350 0.001 0.000 0.259 54 T C 0.947 175.648 174.700 0.002 0.000 1.078 54 T CA 0.176 62.276 62.100 0.001 0.000 1.132 54 T CB -0.153 68.717 68.868 0.003 0.000 0.900 54 T HN 0.480 nan 8.240 nan 0.000 0.480 55 N N 0.879 119.577 118.700 -0.003 0.000 2.754 55 N HA -0.152 4.588 4.740 0.001 0.000 0.248 55 N C 0.916 176.427 175.510 0.002 0.000 1.093 55 N CA 1.425 54.473 53.050 -0.003 0.000 0.699 55 N CB -1.603 36.884 38.487 0.001 0.000 1.016 55 N HN 1.125 nan 8.380 nan 0.000 0.552 56 G N -2.594 106.206 108.800 0.000 0.000 2.168 56 G HA2 -0.262 3.699 3.960 0.001 0.000 0.263 56 G HA3 -0.262 3.699 3.960 0.001 0.000 0.263 56 G C -0.008 174.911 174.900 0.032 0.000 0.977 56 G CA 0.560 45.667 45.100 0.011 0.000 0.659 56 G HN 0.907 nan 8.290 nan 0.000 0.533 57 V N 1.719 121.649 119.914 0.027 0.000 2.540 57 V HA 0.781 4.902 4.120 0.001 0.000 0.302 57 V C 0.532 176.643 176.094 0.029 0.000 1.035 57 V CA -0.386 61.935 62.300 0.034 0.000 0.873 57 V CB 1.779 33.620 31.823 0.030 0.000 0.992 57 V HN 0.676 nan 8.190 nan 0.000 0.428 58 I N 1.326 121.918 120.570 0.036 0.000 3.206 58 I HA 0.931 5.101 4.170 0.001 0.000 0.313 58 I C 0.071 176.205 176.117 0.029 0.000 1.103 58 I CA -0.620 60.697 61.300 0.028 0.000 0.985 58 I CB 2.615 40.632 38.000 0.028 0.000 1.240 58 I HN 0.639 nan 8.210 nan 0.000 0.464 59 T N -1.476 113.092 114.554 0.023 0.000 2.952 59 T HA 0.342 4.692 4.350 0.001 0.000 0.286 59 T C 0.764 175.479 174.700 0.025 0.000 1.024 59 T CA -0.693 61.420 62.100 0.021 0.000 1.029 59 T CB 1.952 70.829 68.868 0.015 0.000 1.094 59 T HN 0.859 nan 8.240 nan 0.000 0.515 60 K N 0.637 121.050 120.400 0.022 0.000 2.052 60 K HA -0.238 4.082 4.320 0.001 0.000 0.215 60 K C 1.544 178.162 176.600 0.031 0.000 1.053 60 K CA 2.526 58.827 56.287 0.024 0.000 0.934 60 K CB -0.552 31.958 32.500 0.016 0.000 0.717 60 K HN 0.718 nan 8.250 nan 0.000 0.450 61 D N 0.384 120.798 120.400 0.025 0.000 2.133 61 D HA -0.191 4.450 4.640 0.001 0.000 0.195 61 D C 1.830 178.150 176.300 0.034 0.000 0.997 61 D CA 1.549 55.565 54.000 0.026 0.000 0.840 61 D CB -0.159 40.650 40.800 0.015 0.000 0.947 61 D HN 0.486 nan 8.370 nan 0.000 0.452 62 E N 1.240 121.456 120.200 0.027 0.000 2.077 62 E HA -0.123 4.227 4.350 0.001 0.000 0.193 62 E C 2.253 178.874 176.600 0.035 0.000 0.989 62 E CA 0.946 57.359 56.400 0.022 0.000 0.800 62 E CB -0.123 29.584 29.700 0.011 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.809 124.658 122.820 0.049 0.000 1.883 63 A HA -0.284 4.037 4.320 0.001 0.000 0.217 63 A C 2.011 179.675 177.584 0.134 0.000 1.186 63 A CA 1.711 53.792 52.037 0.073 0.000 0.624 63 A CB -0.490 18.547 19.000 0.061 0.000 0.822 63 A HN 0.191 nan 8.150 nan 0.000 0.444 64 E N -0.581 119.699 120.200 0.133 0.000 2.077 64 E HA -0.236 4.115 4.350 0.001 0.000 0.193 64 E C 2.103 178.829 176.600 0.211 0.000 0.989 64 E CA 1.460 57.987 56.400 0.212 0.000 0.800 64 E CB -0.177 29.605 29.700 0.137 0.000 0.746 64 E HN 0.685 nan 8.360 nan 0.000 0.452 65 K N 1.315 121.784 120.400 0.116 0.000 2.032 65 K HA -0.153 4.167 4.320 0.001 0.000 0.209 65 K C 2.181 178.841 176.600 0.101 0.000 1.048 65 K CA 0.994 57.330 56.287 0.082 0.000 0.927 65 K CB -0.140 32.382 32.500 0.037 0.000 0.712 65 K HN 0.021 nan 8.250 nan 0.000 0.441 66 L N 0.043 121.313 121.223 0.078 0.000 2.012 66 L HA -0.195 4.146 4.340 0.001 0.000 0.210 66 L C 2.415 179.436 176.870 0.253 0.000 1.073 66 L CA 1.223 56.082 54.840 0.032 0.000 0.748 66 L CB -0.654 41.303 42.059 -0.171 0.000 0.891 66 L HN 0.220 nan 8.230 nan 0.000 0.431 67 F N 1.989 122.036 119.950 0.161 0.000 2.065 67 F HA -0.289 4.239 4.527 0.001 0.000 0.298 67 F C 2.296 178.273 175.800 0.297 0.000 1.112 67 F CA 2.006 60.164 58.000 0.264 0.000 1.212 67 F CB -0.706 38.434 39.000 0.233 0.000 0.975 67 F HN 0.163 nan 8.300 nan 0.000 0.476 68 N N 0.544 119.367 118.700 0.205 0.000 2.069 68 N HA -0.225 4.516 4.740 0.001 0.000 0.191 68 N C 1.770 177.346 175.510 0.110 0.000 1.031 68 N CA 1.983 55.111 53.050 0.130 0.000 0.852 68 N CB -0.805 37.734 38.487 0.087 0.000 1.018 68 N HN 0.535 nan 8.380 nan 0.000 0.423 69 Q N 0.397 120.267 119.800 0.117 0.000 2.050 69 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 69 Q C 1.022 177.091 176.000 0.116 0.000 0.980 69 Q CA 1.267 57.127 55.803 0.095 0.000 0.840 69 Q CB -0.282 28.502 28.738 0.077 0.000 0.898 69 Q HN 0.387 nan 8.270 nan 0.000 0.424 70 D N 0.705 121.221 120.400 0.193 0.000 2.104 70 D HA -0.134 4.506 4.640 0.001 0.000 0.194 70 D C 2.111 178.540 176.300 0.215 0.000 0.994 70 D CA 1.076 55.211 54.000 0.224 0.000 0.830 70 D CB -0.265 40.772 40.800 0.396 0.000 0.959 70 D HN 0.052 nan 8.370 nan 0.000 0.452 71 V N 1.073 121.077 119.914 0.150 0.000 2.307 71 V HA -0.227 3.894 4.120 0.001 0.000 0.245 71 V C 2.164 178.242 176.094 -0.027 0.000 1.045 71 V CA 1.892 64.169 62.300 -0.037 0.000 1.024 71 V CB -0.463 31.035 31.823 -0.543 0.000 0.651 71 V HN 0.101 nan 8.190 nan 0.000 0.449 72 D N 0.240 120.644 120.400 0.007 0.000 2.149 72 D HA -0.149 4.491 4.640 0.001 0.000 0.198 72 D C 2.087 178.388 176.300 0.002 0.000 0.990 72 D CA 1.554 55.562 54.000 0.013 0.000 0.839 72 D CB -0.104 40.719 40.800 0.038 0.000 0.948 72 D HN 0.376 nan 8.370 nan 0.000 0.460 73 A N 0.554 123.385 122.820 0.018 0.000 1.877 73 A HA 0.045 4.366 4.320 0.001 0.000 0.216 73 A C 2.423 179.995 177.584 -0.021 0.000 1.186 73 A CA 2.316 54.352 52.037 -0.001 0.000 0.620 73 A CB -1.139 17.863 19.000 0.005 0.000 0.822 73 A HN 0.314 nan 8.150 nan 0.000 0.443 74 A N -0.441 122.380 122.820 0.001 0.000 1.865 74 A HA -0.071 4.250 4.320 0.001 0.000 0.217 74 A C 2.247 179.793 177.584 -0.064 0.000 1.191 74 A CA 2.011 54.045 52.037 -0.005 0.000 0.623 74 A CB -1.183 17.875 19.000 0.096 0.000 0.826 74 A HN 0.448 nan 8.150 nan 0.000 0.444 75 V N -0.058 119.811 119.914 -0.075 0.000 2.282 75 V HA -0.342 3.778 4.120 0.001 0.000 0.249 75 V C 2.697 178.689 176.094 -0.169 0.000 1.057 75 V CA 2.553 64.768 62.300 -0.142 0.000 1.032 75 V CB -0.868 30.900 31.823 -0.092 0.000 0.645 75 V HN 0.554 nan 8.190 nan 0.000 0.447 76 R N 0.028 120.468 120.500 -0.099 0.000 2.081 76 R HA -0.083 4.257 4.340 0.001 0.000 0.235 76 R C 2.515 178.760 176.300 -0.092 0.000 1.131 76 R CA 1.451 57.499 56.100 -0.086 0.000 0.960 76 R CB -0.952 29.319 30.300 -0.048 0.000 0.856 76 R HN 0.595 nan 8.270 nan 0.000 0.436 77 G N 1.116 109.867 108.800 -0.081 0.000 2.440 77 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 77 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 77 G C 1.433 176.276 174.900 -0.095 0.000 1.154 77 G CA 0.798 45.855 45.100 -0.073 0.000 0.767 77 G HN 0.171 nan 8.290 nan 0.000 0.552 78 I N 0.507 120.988 120.570 -0.147 0.000 2.099 78 I HA -0.174 3.997 4.170 0.001 0.000 0.239 78 I C 2.615 178.615 176.117 -0.195 0.000 1.066 78 I CA 0.956 62.139 61.300 -0.195 0.000 1.324 78 I CB -0.258 37.528 38.000 -0.358 0.000 1.037 78 I HN 0.118 nan 8.210 nan 0.000 0.401 79 L N 0.439 121.517 121.223 -0.242 0.000 2.349 79 L HA -0.162 4.178 4.340 0.001 0.000 0.220 79 L C 2.147 178.970 176.870 -0.078 0.000 1.130 79 L CA 1.124 55.867 54.840 -0.161 0.000 0.791 79 L CB -0.671 41.303 42.059 -0.141 0.000 0.918 79 L HN 0.317 nan 8.230 nan 0.000 0.444 80 R N -1.113 119.345 120.500 -0.071 0.000 2.362 80 R HA 0.155 4.496 4.340 0.001 0.000 0.227 80 R C 0.467 176.749 176.300 -0.030 0.000 0.905 80 R CA -0.184 55.891 56.100 -0.041 0.000 1.067 80 R CB -0.274 30.005 30.300 -0.034 0.000 1.078 80 R HN 0.151 nan 8.270 nan 0.000 0.516 81 N N 1.373 120.052 118.700 -0.035 0.000 2.434 81 N HA 0.170 4.911 4.740 0.001 0.000 0.272 81 N C 0.459 175.967 175.510 -0.003 0.000 1.040 81 N CA 0.065 53.104 53.050 -0.018 0.000 0.956 81 N CB 1.824 40.300 38.487 -0.019 0.000 1.108 81 N HN 0.106 nan 8.380 nan 0.000 0.481 82 A N 4.308 127.131 122.820 0.004 0.000 1.969 82 A HA -0.108 4.213 4.320 0.001 0.000 0.218 82 A C 2.015 179.612 177.584 0.022 0.000 1.169 82 A CA 1.289 53.333 52.037 0.012 0.000 0.635 82 A CB -0.119 18.887 19.000 0.010 0.000 0.810 82 A HN 0.705 nan 8.150 nan 0.000 0.445 83 K N -0.267 120.146 120.400 0.022 0.000 2.057 83 K HA 0.043 4.363 4.320 0.001 0.000 0.206 83 K C 1.746 178.374 176.600 0.047 0.000 1.050 83 K CA 1.312 57.619 56.287 0.033 0.000 0.935 83 K CB -0.291 32.229 32.500 0.033 0.000 0.715 83 K HN 0.523 nan 8.250 nan 0.000 0.439 84 L N -0.085 121.165 121.223 0.044 0.000 2.145 84 L HA 0.004 4.345 4.340 0.001 0.000 0.201 84 L C 2.350 179.272 176.870 0.088 0.000 1.075 84 L CA 0.662 55.540 54.840 0.063 0.000 0.773 84 L CB -0.494 41.586 42.059 0.035 0.000 0.936 84 L HN 0.113 nan 8.230 nan 0.000 0.451 85 K N 0.743 121.175 120.400 0.053 0.000 2.030 85 K HA -0.241 4.080 4.320 0.001 0.000 0.222 85 K C -0.442 176.246 176.600 0.147 0.000 1.056 85 K CA 2.599 58.931 56.287 0.075 0.000 0.957 85 K CB -1.098 31.424 32.500 0.036 0.000 0.727 85 K HN 0.171 nan 8.250 nan 0.000 0.452 86 P HA -0.163 nan 4.420 nan 0.000 0.214 86 P C 1.695 179.068 177.300 0.120 0.000 1.163 86 P CA 1.368 64.527 63.100 0.099 0.000 0.889 86 P CB -0.197 31.544 31.700 0.068 0.000 0.790 87 V N -0.672 119.321 119.914 0.131 0.000 2.250 87 V HA -0.302 3.819 4.120 0.001 0.000 0.250 87 V C 2.593 178.787 176.094 0.167 0.000 1.060 87 V CA 2.326 64.715 62.300 0.149 0.000 1.030 87 V CB -1.658 30.266 31.823 0.169 0.000 0.643 87 V HN 0.001 nan 8.190 nan 0.000 0.445 88 Y N 1.388 121.722 120.300 0.056 0.000 2.165 88 Y HA -0.272 4.277 4.550 -0.000 0.000 0.286 88 Y C 2.344 178.261 175.900 0.030 0.000 1.155 88 Y CA 2.170 60.291 58.100 0.035 0.000 1.164 88 Y CB -0.380 38.090 38.460 0.017 0.000 0.978 88 Y HN 0.337 nan 8.280 nan 0.000 0.513 89 D N -0.947 119.533 120.400 0.133 0.000 2.310 89 D HA -0.129 4.512 4.640 0.001 0.000 0.212 89 D C 2.271 178.564 176.300 -0.012 0.000 0.965 89 D CA 1.414 55.444 54.000 0.050 0.000 0.879 89 D CB -0.272 40.593 40.800 0.110 0.000 0.921 89 D HN 0.509 nan 8.370 nan 0.000 0.510 90 S N -0.827 114.879 115.700 0.010 0.000 2.503 90 S HA 0.089 4.560 4.470 0.001 0.000 0.217 90 S C 1.006 175.616 174.600 0.018 0.000 0.999 90 S CA -0.309 57.907 58.200 0.025 0.000 0.914 90 S CB 0.041 63.277 63.200 0.061 0.000 0.782 90 S HN 0.048 nan 8.310 nan 0.000 0.520 91 L N 3.169 124.370 121.223 -0.038 0.000 2.466 91 L HA 0.337 4.677 4.340 0.001 0.000 0.257 91 L C 0.825 177.618 176.870 -0.129 0.000 1.189 91 L CA -0.799 54.013 54.840 -0.048 0.000 0.813 91 L CB 0.303 42.295 42.059 -0.112 0.000 1.118 91 L HN 0.398 nan 8.230 nan 0.000 0.471 92 D N 0.828 121.153 120.400 -0.124 0.000 2.414 92 D HA 0.089 4.730 4.640 0.001 0.000 0.259 92 D C 0.691 176.859 176.300 -0.220 0.000 1.269 92 D CA -0.126 53.784 54.000 -0.150 0.000 1.028 92 D CB 1.125 41.839 40.800 -0.145 0.000 1.093 92 D HN 0.547 nan 8.370 nan 0.000 0.545 93 A N -0.118 122.590 122.820 -0.187 0.000 2.014 93 A HA 0.003 4.324 4.320 0.001 0.000 0.218 93 A C 2.354 179.795 177.584 -0.238 0.000 1.163 93 A CA 0.756 52.688 52.037 -0.176 0.000 0.652 93 A CB -0.666 18.288 19.000 -0.076 0.000 0.808 93 A HN 0.385 nan 8.150 nan 0.000 0.449 94 V N 0.087 119.793 119.914 -0.347 0.000 2.307 94 V HA -0.230 3.890 4.120 0.001 0.000 0.245 94 V C 2.586 178.303 176.094 -0.629 0.000 1.045 94 V CA 2.101 64.017 62.300 -0.639 0.000 1.024 94 V CB -0.787 30.565 31.823 -0.785 0.000 0.651 94 V HN 0.516 nan 8.190 nan 0.000 0.449 95 R N -0.274 119.915 120.500 -0.518 0.000 2.096 95 R HA -0.122 4.219 4.340 0.001 0.000 0.235 95 R C 2.540 178.523 176.300 -0.528 0.000 1.127 95 R CA 1.347 57.115 56.100 -0.555 0.000 0.968 95 R CB -0.360 29.682 30.300 -0.430 0.000 0.861 95 R HN 0.433 nan 8.270 nan 0.000 0.440 96 R N 0.416 120.685 120.500 -0.384 0.000 2.103 96 R HA -0.153 4.187 4.340 0.001 0.000 0.242 96 R C 2.359 178.555 176.300 -0.174 0.000 1.142 96 R CA 1.595 57.520 56.100 -0.292 0.000 0.960 96 R CB -0.410 29.662 30.300 -0.379 0.000 0.858 96 R HN 0.234 nan 8.270 nan 0.000 0.439 97 A N 0.928 123.620 122.820 -0.213 0.000 1.917 97 A HA -0.212 4.109 4.320 0.001 0.000 0.219 97 A C 2.350 179.817 177.584 -0.195 0.000 1.182 97 A CA 1.930 53.889 52.037 -0.131 0.000 0.633 97 A CB -0.817 18.145 19.000 -0.064 0.000 0.819 97 A HN 0.458 nan 8.150 nan 0.000 0.448 98 A N -0.684 121.900 122.820 -0.393 0.000 1.883 98 A HA -0.069 4.251 4.320 0.001 0.000 0.217 98 A C 2.142 179.489 177.584 -0.395 0.000 1.186 98 A CA 1.827 53.585 52.037 -0.465 0.000 0.624 98 A CB -0.672 17.746 19.000 -0.969 0.000 0.822 98 A HN 0.652 nan 8.150 nan 0.000 0.444 99 L N 0.173 121.124 121.223 -0.454 0.000 2.012 99 L HA -0.156 4.185 4.340 0.001 0.000 0.210 99 L C 2.310 179.158 176.870 -0.037 0.000 1.073 99 L CA 1.875 56.629 54.840 -0.144 0.000 0.748 99 L CB -0.508 41.561 42.059 0.017 0.000 0.891 99 L HN 0.474 nan 8.230 nan 0.000 0.431 100 I N -0.458 120.101 120.570 -0.019 0.000 2.208 100 I HA -0.332 3.839 4.170 0.001 0.000 0.245 100 I C 2.398 178.531 176.117 0.027 0.000 1.097 100 I CA 1.480 62.784 61.300 0.006 0.000 1.363 100 I CB -0.716 37.281 38.000 -0.005 0.000 1.051 100 I HN 0.460 nan 8.210 nan 0.000 0.413 101 N N 1.718 120.412 118.700 -0.010 0.000 2.036 101 N HA -0.225 4.516 4.740 0.001 0.000 0.195 101 N C 1.936 177.512 175.510 0.110 0.000 1.037 101 N CA 2.066 55.140 53.050 0.040 0.000 0.855 101 N CB -0.153 38.364 38.487 0.050 0.000 1.033 101 N HN 0.319 nan 8.380 nan 0.000 0.423 102 M N -0.276 119.333 119.600 0.016 0.000 2.175 102 M HA -0.086 4.395 4.480 0.001 0.000 0.264 102 M C 2.289 178.543 176.300 -0.078 0.000 1.063 102 M CA 0.932 56.163 55.300 -0.116 0.000 1.119 102 M CB -0.271 32.103 32.600 -0.376 0.000 1.377 102 M HN -0.099 nan 8.290 nan 0.000 0.415 103 V N 0.238 120.140 119.914 -0.019 0.000 2.343 103 V HA -0.245 3.875 4.120 0.001 0.000 0.247 103 V C 2.221 178.340 176.094 0.041 0.000 1.051 103 V CA 1.834 64.129 62.300 -0.010 0.000 1.036 103 V CB -0.748 31.069 31.823 -0.011 0.000 0.654 103 V HN 0.365 nan 8.190 nan 0.000 0.451 104 F N 0.656 120.583 119.950 -0.037 0.000 2.126 104 F HA -0.279 4.249 4.527 0.000 0.000 0.299 104 F C 2.591 178.402 175.800 0.019 0.000 1.096 104 F CA 2.486 60.485 58.000 -0.002 0.000 1.255 104 F CB -0.139 38.876 39.000 0.024 0.000 0.997 104 F HN 0.151 nan 8.300 nan 0.000 0.479 105 Q N 0.074 120.035 119.800 0.268 0.000 2.062 105 Q HA -0.164 4.176 4.340 0.001 0.000 0.196 105 Q C 1.938 177.974 176.000 0.059 0.000 0.967 105 Q CA 1.860 57.783 55.803 0.200 0.000 0.832 105 Q CB -0.095 28.797 28.738 0.257 0.000 0.899 105 Q HN 0.621 nan 8.270 nan 0.000 0.442 106 M N -2.195 117.403 119.600 -0.003 0.000 2.313 106 M HA 0.418 4.899 4.480 0.001 0.000 0.273 106 M C 0.354 176.639 176.300 -0.026 0.000 1.049 106 M CA 0.423 55.715 55.300 -0.013 0.000 1.004 106 M CB 1.289 33.870 32.600 -0.031 0.000 1.461 106 M HN 0.112 nan 8.290 nan 0.000 0.514 107 G N 2.341 111.111 108.800 -0.051 0.000 2.731 107 G HA2 -0.246 3.715 3.960 0.001 0.000 0.686 107 G HA3 -0.246 3.715 3.960 0.001 0.000 0.686 107 G C -0.043 174.837 174.900 -0.034 0.000 1.395 107 G CA 0.145 45.214 45.100 -0.052 0.000 0.870 107 G HN 0.696 nan 8.290 nan 0.000 0.591 108 E N -0.325 119.855 120.200 -0.034 0.000 2.171 108 E HA -0.197 4.154 4.350 0.001 0.000 0.197 108 E C 2.357 178.956 176.600 -0.002 0.000 0.997 108 E CA 2.552 58.939 56.400 -0.022 0.000 0.810 108 E CB -0.156 29.527 29.700 -0.028 0.000 0.738 108 E HN 0.702 nan 8.360 nan 0.000 0.467 109 T N -0.883 113.671 114.554 0.000 0.000 2.735 109 T HA -0.012 4.338 4.350 0.001 0.000 0.256 109 T C 1.948 176.673 174.700 0.042 0.000 1.042 109 T CA 0.863 62.972 62.100 0.015 0.000 1.147 109 T CB -0.834 68.038 68.868 0.006 0.000 0.865 109 T HN 0.338 nan 8.240 nan 0.000 0.421 110 G N 0.904 109.732 108.800 0.047 0.000 2.448 110 G HA2 -0.125 3.835 3.960 0.001 0.000 0.219 110 G HA3 -0.125 3.835 3.960 0.001 0.000 0.219 110 G C 1.604 176.606 174.900 0.172 0.000 1.127 110 G CA 0.727 45.885 45.100 0.096 0.000 0.766 110 G HN 0.443 nan 8.290 nan 0.000 0.552 111 V N 0.970 120.934 119.914 0.083 0.000 2.649 111 V HA 0.077 4.198 4.120 0.001 0.000 0.248 111 V C 3.152 179.343 176.094 0.163 0.000 1.054 111 V CA 1.383 63.724 62.300 0.068 0.000 1.073 111 V CB -0.280 31.491 31.823 -0.087 0.000 0.699 111 V HN 0.421 nan 8.190 nan 0.000 0.463 112 A N 0.708 123.589 122.820 0.102 0.000 2.131 112 A HA -0.076 4.245 4.320 0.001 0.000 0.220 112 A C 2.160 179.807 177.584 0.105 0.000 1.158 112 A CA 1.603 53.693 52.037 0.089 0.000 0.665 112 A CB -0.767 18.263 19.000 0.049 0.000 0.795 112 A HN 0.555 nan 8.150 nan 0.000 0.460 113 G N -2.357 106.522 108.800 0.132 0.000 2.920 113 G HA2 0.193 4.154 3.960 0.001 0.000 0.208 113 G HA3 0.193 4.154 3.960 0.001 0.000 0.208 113 G C 0.406 175.295 174.900 -0.019 0.000 1.159 113 G CA -0.009 45.119 45.100 0.046 0.000 0.784 113 G HN 0.388 nan 8.290 nan 0.000 0.535 114 F N 1.781 121.719 119.950 -0.020 0.000 2.798 114 F HA 0.199 4.726 4.527 -0.000 0.000 0.291 114 F C 2.133 177.922 175.800 -0.018 0.000 1.174 114 F CA -0.357 57.630 58.000 -0.022 0.000 1.392 114 F CB -0.310 38.660 39.000 -0.051 0.000 0.966 114 F HN -0.036 nan 8.300 nan 0.000 0.509 115 T N -0.800 113.806 114.554 0.087 0.000 2.620 115 T HA -0.302 4.049 4.350 0.001 0.000 0.267 115 T C 1.939 176.662 174.700 0.040 0.000 1.044 115 T CA 2.023 64.156 62.100 0.055 0.000 1.161 115 T CB -0.207 68.674 68.868 0.022 0.000 0.862 115 T HN 0.253 nan 8.240 nan 0.000 0.438 116 N N 1.314 120.022 118.700 0.014 0.000 2.043 116 N HA -0.087 4.653 4.740 0.001 0.000 0.193 116 N C 2.290 177.810 175.510 0.016 0.000 1.037 116 N CA 1.716 54.767 53.050 0.003 0.000 0.851 116 N CB -0.721 37.755 38.487 -0.020 0.000 1.027 116 N HN 0.538 nan 8.380 nan 0.000 0.422 117 S N 1.546 117.275 115.700 0.048 0.000 2.343 117 S HA -0.025 4.445 4.470 0.001 0.000 0.219 117 S C 2.183 176.790 174.600 0.012 0.000 1.033 117 S CA 0.705 58.927 58.200 0.036 0.000 1.014 117 S CB -0.821 62.426 63.200 0.079 0.000 0.915 117 S HN 0.202 nan 8.310 nan 0.000 0.435 118 L N 2.084 123.336 121.223 0.047 0.000 2.021 118 L HA -0.240 4.101 4.340 0.001 0.000 0.215 118 L C 3.052 179.949 176.870 0.046 0.000 1.074 118 L CA 2.145 57.019 54.840 0.057 0.000 0.760 118 L CB -0.715 41.401 42.059 0.095 0.000 0.889 118 L HN 0.472 nan 8.230 nan 0.000 0.433 119 R N 0.237 120.756 120.500 0.031 0.000 2.152 119 R HA -0.171 4.170 4.340 0.001 0.000 0.232 119 R C 2.025 178.316 176.300 -0.014 0.000 1.117 119 R CA 1.420 57.528 56.100 0.013 0.000 0.981 119 R CB -0.229 30.075 30.300 0.008 0.000 0.870 119 R HN 0.367 nan 8.270 nan 0.000 0.451 120 M N 0.446 120.031 119.600 -0.025 0.000 2.236 120 M HA 0.025 4.506 4.480 0.001 0.000 0.266 120 M C 2.446 178.685 176.300 -0.103 0.000 1.070 120 M CA 1.599 56.860 55.300 -0.065 0.000 1.137 120 M CB -0.028 32.539 32.600 -0.055 0.000 1.378 120 M HN 0.362 nan 8.290 nan 0.000 0.426 121 A N -0.408 122.394 122.820 -0.031 0.000 1.969 121 A HA -0.211 4.110 4.320 0.001 0.000 0.218 121 A C 1.929 179.523 177.584 0.017 0.000 1.169 121 A CA 1.494 53.562 52.037 0.051 0.000 0.635 121 A CB -0.656 18.450 19.000 0.177 0.000 0.810 121 A HN 0.521 nan 8.150 nan 0.000 0.445 122 Q N -0.482 119.329 119.800 0.018 0.000 2.135 122 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 122 Q C 1.976 177.940 176.000 -0.059 0.000 0.981 122 Q CA 1.812 57.624 55.803 0.015 0.000 0.856 122 Q CB -0.122 28.627 28.738 0.019 0.000 0.902 122 Q HN 0.828 nan 8.270 nan 0.000 0.425 123 Q N -0.279 119.448 119.800 -0.122 0.000 2.472 123 Q HA -0.019 4.321 4.340 0.001 0.000 0.208 123 Q C -0.089 175.721 176.000 -0.316 0.000 0.958 123 Q CA 0.472 56.173 55.803 -0.170 0.000 0.932 123 Q CB 0.403 29.056 28.738 -0.140 0.000 1.007 123 Q HN 0.192 nan 8.270 nan 0.000 0.508 124 K N -0.303 119.767 120.400 -0.549 0.000 3.467 124 K HA -0.176 4.145 4.320 0.001 0.000 0.309 124 K C -0.569 175.138 176.600 -1.488 0.000 1.350 124 K CA 0.877 56.441 56.287 -1.204 0.000 0.934 124 K CB -1.495 30.617 32.500 -0.647 0.000 1.312 124 K HN 0.357 nan 8.250 nan 0.000 0.461 125 R N 0.629 120.643 120.500 -0.810 0.000 4.138 125 R HA 0.165 4.505 4.340 0.001 0.000 0.206 125 R C 0.782 176.896 176.300 -0.309 0.000 1.667 125 R CA -0.403 55.398 56.100 -0.498 0.000 1.481 125 R CB -0.732 29.417 30.300 -0.251 0.000 1.388 125 R HN 0.202 nan 8.270 nan 0.000 0.776 126 W N 1.328 122.628 121.300 0.001 0.000 2.287 126 W HA -0.336 4.326 4.660 0.002 0.000 0.341 126 W C 1.147 177.661 176.519 -0.009 0.000 1.361 126 W CA 1.521 58.869 57.345 0.004 0.000 1.241 126 W CB -0.603 28.873 29.460 0.026 0.000 1.120 126 W HN 0.338 nan 8.180 nan 0.000 0.468 127 D N -0.168 120.356 120.400 0.207 0.000 2.149 127 D HA -0.213 4.427 4.640 0.001 0.000 0.194 127 D C 1.682 178.014 176.300 0.054 0.000 1.001 127 D CA 2.110 56.176 54.000 0.110 0.000 0.849 127 D CB -0.636 40.212 40.800 0.080 0.000 0.939 127 D HN 0.299 nan 8.370 nan 0.000 0.449 128 E N 0.122 120.335 120.200 0.021 0.000 2.012 128 E HA -0.161 4.190 4.350 0.001 0.000 0.197 128 E C 2.148 178.747 176.600 -0.001 0.000 1.007 128 E CA 1.395 57.792 56.400 -0.006 0.000 0.816 128 E CB -0.246 29.433 29.700 -0.035 0.000 0.762 128 E HN 0.266 nan 8.360 nan 0.000 0.451 129 A N 0.907 123.727 122.820 0.001 0.000 1.940 129 A HA -0.209 4.111 4.320 0.001 0.000 0.219 129 A C 2.332 179.918 177.584 0.003 0.000 1.176 129 A CA 2.031 54.065 52.037 -0.005 0.000 0.631 129 A CB -0.928 18.062 19.000 -0.017 0.000 0.814 129 A HN 0.338 nan 8.150 nan 0.000 0.446 130 A N -0.623 122.213 122.820 0.027 0.000 1.865 130 A HA -0.057 4.263 4.320 0.001 0.000 0.217 130 A C 2.241 179.830 177.584 0.008 0.000 1.191 130 A CA 1.881 53.938 52.037 0.034 0.000 0.623 130 A CB -1.145 17.896 19.000 0.069 0.000 0.826 130 A HN 0.444 nan 8.150 nan 0.000 0.444 131 V N 1.459 121.367 119.914 -0.009 0.000 2.324 131 V HA -0.306 3.815 4.120 0.001 0.000 0.250 131 V C 2.564 178.626 176.094 -0.053 0.000 1.060 131 V CA 2.299 64.570 62.300 -0.049 0.000 1.042 131 V CB -0.962 30.840 31.823 -0.035 0.000 0.650 131 V HN 0.784 nan 8.190 nan 0.000 0.450 132 N N 0.438 119.131 118.700 -0.012 0.000 2.120 132 N HA -0.174 4.567 4.740 0.001 0.000 0.188 132 N C 1.894 177.441 175.510 0.063 0.000 1.024 132 N CA 1.688 54.740 53.050 0.004 0.000 0.852 132 N CB -0.057 38.434 38.487 0.007 0.000 1.003 132 N HN 0.445 nan 8.380 nan 0.000 0.424 133 A N 0.928 123.839 122.820 0.153 0.000 1.978 133 A HA -0.030 4.290 4.320 0.001 0.000 0.220 133 A C 2.386 180.201 177.584 0.385 0.000 1.170 133 A CA 1.850 54.142 52.037 0.425 0.000 0.636 133 A CB -0.845 18.421 19.000 0.443 0.000 0.810 133 A HN 0.503 nan 8.150 nan 0.000 0.448 134 A N -0.262 122.559 122.820 0.001 0.000 1.972 134 A HA -0.071 4.250 4.320 0.001 0.000 0.219 134 A C 1.435 178.858 177.584 -0.268 0.000 1.169 134 A CA 1.259 53.006 52.037 -0.484 0.000 0.635 134 A CB -0.277 18.301 19.000 -0.704 0.000 0.810 134 A HN 0.485 nan 8.150 nan 0.000 0.446 135 K N 1.570 121.922 120.400 -0.081 0.000 2.278 135 K HA 0.247 4.568 4.320 0.001 0.000 0.237 135 K C -0.545 176.076 176.600 0.035 0.000 1.229 135 K CA 0.318 56.588 56.287 -0.028 0.000 1.155 135 K CB -0.142 32.334 32.500 -0.040 0.000 1.590 135 K HN 0.497 nan 8.250 nan 0.000 0.290 136 S N -1.045 114.735 115.700 0.134 0.000 2.547 136 S HA 0.269 4.740 4.470 0.001 0.000 0.270 136 S C 0.548 175.304 174.600 0.260 0.000 1.150 136 S CA -1.186 57.129 58.200 0.192 0.000 0.850 136 S CB 1.892 65.316 63.200 0.374 0.000 1.118 136 S HN 0.502 nan 8.310 nan 0.000 0.461 137 R N 0.345 120.972 120.500 0.212 0.000 2.096 137 R HA -0.150 4.190 4.340 0.001 0.000 0.240 137 R C 1.880 178.352 176.300 0.287 0.000 1.139 137 R CA 2.370 58.592 56.100 0.203 0.000 0.952 137 R CB -0.612 29.790 30.300 0.170 0.000 0.854 137 R HN 0.792 nan 8.270 nan 0.000 0.436 138 W N 0.718 122.148 121.300 0.216 0.000 2.298 138 W HA -0.342 4.319 4.660 0.002 0.000 0.328 138 W C 1.941 178.584 176.519 0.206 0.000 1.259 138 W CA 2.077 59.569 57.345 0.245 0.000 1.251 138 W CB -1.255 28.451 29.460 0.410 0.000 1.161 138 W HN 0.249 nan 8.180 nan 0.000 0.466 139 Y N 1.688 121.958 120.300 -0.050 0.000 2.207 139 Y HA -0.278 4.273 4.550 0.001 0.000 0.287 139 Y C 2.126 177.916 175.900 -0.183 0.000 1.156 139 Y CA 2.754 60.644 58.100 -0.351 0.000 1.182 139 Y CB -0.877 37.483 38.460 -0.167 0.000 0.979 139 Y HN 0.110 nan 8.280 nan 0.000 0.521 140 N N -0.778 117.952 118.700 0.051 0.000 2.270 140 N HA -0.156 4.585 4.740 0.001 0.000 0.181 140 N C 1.672 177.134 175.510 -0.079 0.000 1.016 140 N CA 1.136 54.189 53.050 0.005 0.000 0.870 140 N CB -0.090 38.458 38.487 0.102 0.000 0.979 140 N HN 0.307 nan 8.380 nan 0.000 0.431 141 Q N -0.272 119.499 119.800 -0.048 0.000 2.096 141 Q HA 0.036 4.377 4.340 0.001 0.000 0.197 141 Q C 0.610 176.549 176.000 -0.100 0.000 0.964 141 Q CA 1.180 56.960 55.803 -0.039 0.000 0.838 141 Q CB -0.061 28.698 28.738 0.034 0.000 0.906 141 Q HN 0.459 nan 8.270 nan 0.000 0.444 142 T N -2.377 112.065 114.554 -0.186 0.000 3.585 142 T HA 0.296 4.646 4.350 0.001 0.000 0.252 142 T C -2.340 172.107 174.700 -0.421 0.000 1.382 142 T CA -1.610 60.359 62.100 -0.219 0.000 1.584 142 T CB 1.187 70.002 68.868 -0.088 0.000 0.892 142 T HN -0.125 nan 8.240 nan 0.000 0.671 143 P HA -0.161 nan 4.420 nan 0.000 0.215 143 P C 1.386 178.383 177.300 -0.505 0.000 1.163 143 P CA 1.364 63.995 63.100 -0.781 0.000 0.894 143 P CB 0.126 31.450 31.700 -0.628 0.000 0.791 144 N N -0.402 118.119 118.700 -0.298 0.000 2.069 144 N HA -0.173 4.567 4.740 0.001 0.000 0.191 144 N C 1.959 177.363 175.510 -0.176 0.000 1.031 144 N CA 1.155 54.086 53.050 -0.198 0.000 0.852 144 N CB -0.906 37.500 38.487 -0.136 0.000 1.018 144 N HN 0.213 nan 8.380 nan 0.000 0.423 145 R N 0.893 121.302 120.500 -0.151 0.000 2.070 145 R HA -0.033 4.308 4.340 0.001 0.000 0.233 145 R C 2.094 178.355 176.300 -0.065 0.000 1.137 145 R CA 1.529 57.597 56.100 -0.054 0.000 0.945 145 R CB -0.381 29.951 30.300 0.052 0.000 0.845 145 R HN 0.179 nan 8.270 nan 0.000 0.430 146 A N 1.269 123.912 122.820 -0.296 0.000 1.927 146 A HA -0.253 4.068 4.320 0.001 0.000 0.220 146 A C 2.069 179.542 177.584 -0.185 0.000 1.185 146 A CA 2.028 53.710 52.037 -0.591 0.000 0.639 146 A CB -0.475 17.753 19.000 -1.287 0.000 0.820 146 A HN 0.421 nan 8.150 nan 0.000 0.451 147 K N -0.884 119.439 120.400 -0.128 0.000 2.057 147 K HA -0.104 4.217 4.320 0.001 0.000 0.206 147 K C 2.331 178.941 176.600 0.017 0.000 1.050 147 K CA 1.379 57.674 56.287 0.013 0.000 0.935 147 K CB -0.172 32.318 32.500 -0.016 0.000 0.715 147 K HN 0.455 nan 8.250 nan 0.000 0.439 148 R N 0.328 120.798 120.500 -0.050 0.000 2.081 148 R HA -0.098 4.242 4.340 0.001 0.000 0.235 148 R C 2.258 178.639 176.300 0.136 0.000 1.131 148 R CA 1.328 57.358 56.100 -0.117 0.000 0.960 148 R CB -0.440 29.577 30.300 -0.470 0.000 0.856 148 R HN 0.035 nan 8.270 nan 0.000 0.436 149 V N 1.548 121.617 119.914 0.260 0.000 2.323 149 V HA -0.180 3.941 4.120 0.001 0.000 0.244 149 V C 2.325 178.678 176.094 0.431 0.000 1.041 149 V CA 1.517 64.055 62.300 0.395 0.000 1.025 149 V CB -0.416 31.724 31.823 0.528 0.000 0.656 149 V HN 0.261 nan 8.190 nan 0.000 0.451 150 I N 0.217 121.033 120.570 0.411 0.000 2.394 150 I HA -0.205 3.966 4.170 0.001 0.000 0.251 150 I C 2.509 178.781 176.117 0.259 0.000 1.136 150 I CA 1.633 63.159 61.300 0.376 0.000 1.425 150 I CB -0.902 37.257 38.000 0.265 0.000 1.079 150 I HN 0.324 nan 8.210 nan 0.000 0.425 151 T N 0.542 115.201 114.554 0.176 0.000 2.746 151 T HA -0.137 4.214 4.350 0.001 0.000 0.267 151 T C 1.953 176.698 174.700 0.075 0.000 1.039 151 T CA 2.041 64.204 62.100 0.106 0.000 1.142 151 T CB -0.268 68.639 68.868 0.065 0.000 0.866 151 T HN 0.378 nan 8.240 nan 0.000 0.444 152 T N 1.755 116.367 114.554 0.096 0.000 2.708 152 T HA -0.050 4.300 4.350 0.001 0.000 0.266 152 T C 1.575 176.201 174.700 -0.123 0.000 1.037 152 T CA 0.901 62.980 62.100 -0.034 0.000 1.146 152 T CB -0.532 68.353 68.868 0.028 0.000 0.865 152 T HN 0.193 nan 8.240 nan 0.000 0.435 153 F N 1.821 121.709 119.950 -0.105 0.000 2.069 153 F HA -0.074 4.453 4.527 0.000 0.000 0.298 153 F C 2.633 178.265 175.800 -0.279 0.000 1.113 153 F CA 1.291 59.204 58.000 -0.144 0.000 1.214 153 F CB -0.379 38.627 39.000 0.010 0.000 0.978 153 F HN -0.032 nan 8.300 nan 0.000 0.474 154 R N -0.358 120.217 120.500 0.126 0.000 2.066 154 R HA -0.142 4.198 4.340 0.001 0.000 0.232 154 R C 2.247 178.346 176.300 -0.336 0.000 1.131 154 R CA 2.116 58.206 56.100 -0.018 0.000 0.955 154 R CB -0.589 29.781 30.300 0.117 0.000 0.851 154 R HN 0.428 nan 8.270 nan 0.000 0.432 155 T N -3.388 111.033 114.554 -0.222 0.000 2.942 155 T HA 0.105 4.455 4.350 0.001 0.000 0.265 155 T C 1.565 176.054 174.700 -0.353 0.000 1.062 155 T CA 0.833 62.790 62.100 -0.237 0.000 1.139 155 T CB -0.157 68.644 68.868 -0.111 0.000 0.883 155 T HN 0.480 nan 8.240 nan 0.000 0.468 156 G N 1.598 110.140 108.800 -0.429 0.000 2.175 156 G HA2 -0.266 3.695 3.960 0.001 0.000 0.265 156 G HA3 -0.266 3.695 3.960 0.001 0.000 0.265 156 G C 0.333 174.997 174.900 -0.393 0.000 0.979 156 G CA 1.020 45.846 45.100 -0.456 0.000 0.663 156 G HN 1.236 nan 8.290 nan 0.000 0.533 157 T N -4.199 110.164 114.554 -0.318 0.000 2.938 157 T HA 0.591 4.942 4.350 0.001 0.000 0.285 157 T C 0.416 174.968 174.700 -0.247 0.000 1.028 157 T CA -0.389 61.568 62.100 -0.238 0.000 1.005 157 T CB 1.490 70.311 68.868 -0.078 0.000 1.157 157 T HN 0.310 nan 8.240 nan 0.000 0.550 158 W N 0.079 121.387 121.300 0.013 0.000 3.223 158 W HA 0.277 4.938 4.660 0.002 0.000 0.389 158 W C 1.088 177.673 176.519 0.110 0.000 1.118 158 W CA -0.613 56.774 57.345 0.070 0.000 1.902 158 W CB 0.175 29.655 29.460 0.033 0.000 1.094 158 W HN 0.733 nan 8.180 nan 0.000 0.666 159 D N 1.090 121.623 120.400 0.223 0.000 2.149 159 D HA -0.240 4.401 4.640 0.001 0.000 0.194 159 D C 2.181 178.566 176.300 0.142 0.000 1.001 159 D CA 1.858 55.951 54.000 0.154 0.000 0.849 159 D CB -0.545 40.305 40.800 0.082 0.000 0.939 159 D HN 0.222 nan 8.370 nan 0.000 0.449 160 A N -0.496 122.406 122.820 0.137 0.000 2.225 160 A HA -0.146 4.175 4.320 0.001 0.000 0.215 160 A C 1.122 178.643 177.584 -0.105 0.000 1.164 160 A CA 0.801 52.837 52.037 -0.001 0.000 0.710 160 A CB -0.542 18.422 19.000 -0.061 0.000 0.780 160 A HN 0.293 nan 8.150 nan 0.000 0.473 161 Y N -0.694 119.680 120.300 0.123 0.000 2.531 161 Y HA 0.259 4.810 4.550 0.001 0.000 0.249 161 Y C 0.977 176.906 175.900 0.049 0.000 1.168 161 Y CA -0.207 57.950 58.100 0.094 0.000 1.226 161 Y CB 0.475 39.015 38.460 0.133 0.000 1.177 161 Y HN 0.072 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.489 120.400 0.149 0.000 2.780 162 K HA 0.000 4.321 4.320 0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.087 0.000 0.838 162 K CB 0.000 32.550 32.500 0.083 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543