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 1cv4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSMRM LQQKRWDEAA VNLAKSRWYN 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 0.000 175.773 176.300 -0.878 0.000 1.140 1 M CA 0.000 54.812 55.300 -0.814 0.000 0.988 1 M CB 0.000 31.795 32.600 -1.341 0.000 1.302 2 N N 1.287 119.530 118.700 -0.761 0.000 3.106 2 N HA 0.433 5.172 4.740 -0.002 0.000 0.253 2 N C -0.197 175.150 175.510 -0.272 0.000 1.506 2 N CA -0.526 52.295 53.050 -0.381 0.000 0.876 2 N CB 0.233 38.671 38.487 -0.081 0.000 1.452 2 N HN 0.665 nan 8.380 nan 0.000 0.542 3 I N -0.235 120.294 120.570 -0.069 0.000 2.208 3 I HA -0.034 4.135 4.170 -0.002 0.000 0.245 3 I C 1.257 177.238 176.117 -0.227 0.000 1.097 3 I CA 1.483 62.691 61.300 -0.155 0.000 1.363 3 I CB -0.514 37.357 38.000 -0.214 0.000 1.051 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 0.909 120.778 119.950 -0.134 0.000 2.102 4 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 4 F C 2.540 178.387 175.800 0.078 0.000 1.105 4 F CA 1.949 59.914 58.000 -0.058 0.000 1.239 4 F CB -0.673 38.265 39.000 -0.102 0.000 0.991 4 F HN 0.097 nan 8.300 nan 0.000 0.474 5 E N -0.141 120.131 120.200 0.119 0.000 2.110 5 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 5 E C 2.191 178.737 176.600 -0.090 0.000 0.988 5 E CA 1.351 57.748 56.400 -0.006 0.000 0.804 5 E CB -0.267 29.344 29.700 -0.148 0.000 0.745 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.640 120.107 119.600 -0.222 0.000 2.086 6 M HA -0.176 4.304 4.480 -0.002 0.000 0.261 6 M C 2.073 178.287 176.300 -0.143 0.000 1.067 6 M CA 1.510 56.599 55.300 -0.352 0.000 1.116 6 M CB 0.006 32.346 32.600 -0.434 0.000 1.348 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.082 121.090 121.223 -0.086 0.000 2.141 7 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 7 L C 2.606 179.440 176.870 -0.059 0.000 1.094 7 L CA 1.037 55.829 54.840 -0.080 0.000 0.763 7 L CB -0.561 41.395 42.059 -0.172 0.000 0.908 7 L HN 0.358 nan 8.230 nan 0.000 0.437 8 R N 0.677 121.178 120.500 0.001 0.000 2.148 8 R HA -0.121 4.218 4.340 -0.002 0.000 0.227 8 R C 1.940 178.215 176.300 -0.042 0.000 1.103 8 R CA 1.420 57.459 56.100 -0.101 0.000 0.983 8 R CB -0.343 29.945 30.300 -0.019 0.000 0.874 8 R HN 0.298 nan 8.270 nan 0.000 0.451 9 I N 0.128 120.710 120.570 0.020 0.000 2.333 9 I HA -0.168 4.001 4.170 -0.002 0.000 0.246 9 I C 1.305 177.476 176.117 0.090 0.000 1.106 9 I CA 1.208 62.553 61.300 0.074 0.000 1.411 9 I CB -0.168 37.936 38.000 0.174 0.000 1.082 9 I HN 0.155 nan 8.210 nan 0.000 0.420 10 D N 0.439 120.912 120.400 0.122 0.000 2.183 10 D HA -0.120 4.519 4.640 -0.002 0.000 0.203 10 D C 2.028 178.378 176.300 0.083 0.000 0.969 10 D CA 1.029 55.104 54.000 0.126 0.000 0.842 10 D CB 0.030 40.934 40.800 0.174 0.000 0.957 10 D HN 0.328 nan 8.370 nan 0.000 0.484 11 E N -0.072 120.155 120.200 0.045 0.000 2.307 11 E HA 0.224 4.573 4.350 -0.002 0.000 0.195 11 E C 1.372 177.980 176.600 0.015 0.000 0.975 11 E CA 0.510 56.949 56.400 0.066 0.000 0.878 11 E CB 0.778 30.523 29.700 0.074 0.000 0.845 11 E HN 0.181 nan 8.360 nan 0.000 0.488 12 G N 1.594 110.370 108.800 -0.039 0.000 2.741 12 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.222 12 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.222 12 G C -0.980 173.864 174.900 -0.093 0.000 1.364 12 G CA -0.150 44.907 45.100 -0.070 0.000 0.866 12 G HN 0.193 nan 8.290 nan 0.000 0.555 13 L N -0.371 120.794 121.223 -0.097 0.000 2.476 13 L HA 0.888 5.227 4.340 -0.002 0.000 0.269 13 L C -0.210 176.613 176.870 -0.079 0.000 0.965 13 L CA -0.650 54.146 54.840 -0.074 0.000 0.845 13 L CB 1.776 43.793 42.059 -0.068 0.000 1.259 13 L HN 0.829 nan 8.230 nan 0.000 0.403 14 R N 5.075 125.552 120.500 -0.038 0.000 2.575 14 R HA 0.506 4.845 4.340 -0.002 0.000 0.293 14 R C 0.017 176.369 176.300 0.087 0.000 0.983 14 R CA -0.719 55.359 56.100 -0.037 0.000 0.887 14 R CB 2.029 32.186 30.300 -0.239 0.000 1.184 14 R HN 0.740 nan 8.270 nan 0.000 0.445 15 L N 1.252 122.511 121.223 0.061 0.000 2.567 15 L HA 0.163 4.502 4.340 -0.002 0.000 0.225 15 L C 0.400 177.322 176.870 0.086 0.000 1.119 15 L CA 0.372 55.253 54.840 0.068 0.000 0.871 15 L CB -0.047 42.033 42.059 0.036 0.000 1.036 15 L HN 0.306 nan 8.230 nan 0.000 0.459 16 K N 0.953 121.424 120.400 0.118 0.000 2.318 16 K HA 0.408 4.727 4.320 -0.002 0.000 0.249 16 K C -0.407 176.319 176.600 0.210 0.000 0.942 16 K CA -0.647 55.714 56.287 0.124 0.000 0.808 16 K CB 1.145 33.701 32.500 0.092 0.000 1.189 16 K HN -0.112 nan 8.250 nan 0.000 0.428 17 I N 5.072 125.734 120.570 0.152 0.000 2.845 17 I HA -0.048 4.121 4.170 -0.002 0.000 0.296 17 I C -0.042 176.238 176.117 0.271 0.000 1.216 17 I CA 0.648 62.042 61.300 0.158 0.000 1.438 17 I CB -0.162 37.873 38.000 0.058 0.000 1.342 17 I HN 0.682 nan 8.210 nan 0.000 0.577 18 Y N 4.073 124.479 120.300 0.177 0.000 2.677 18 Y HA 0.614 5.163 4.550 -0.002 0.000 0.334 18 Y C -1.118 174.881 175.900 0.165 0.000 1.154 18 Y CA -1.561 56.631 58.100 0.154 0.000 1.070 18 Y CB 0.912 39.424 38.460 0.088 0.000 1.294 18 Y HN 0.247 nan 8.280 nan 0.000 0.475 19 K N 2.369 122.860 120.400 0.152 0.000 2.183 19 K HA 0.190 4.509 4.320 -0.002 0.000 0.274 19 K C -0.842 175.793 176.600 0.059 0.000 1.009 19 K CA -0.767 55.487 56.287 -0.056 0.000 0.888 19 K CB 1.013 33.433 32.500 -0.134 0.000 1.078 19 K HN 0.823 nan 8.250 nan 0.000 0.459 20 D N 0.849 121.213 120.400 -0.059 0.000 2.376 20 D HA -0.078 4.561 4.640 -0.002 0.000 0.268 20 D C 1.198 177.505 176.300 0.012 0.000 1.252 20 D CA -0.154 53.885 54.000 0.066 0.000 1.041 20 D CB -0.065 40.768 40.800 0.055 0.000 1.109 20 D HN 0.544 nan 8.370 nan 0.000 0.552 21 T N -3.088 111.487 114.554 0.034 0.000 2.929 21 T HA -0.121 4.228 4.350 -0.002 0.000 0.271 21 T C 1.068 175.713 174.700 -0.092 0.000 1.085 21 T CA 0.872 62.968 62.100 -0.007 0.000 1.125 21 T CB -0.244 68.641 68.868 0.028 0.000 0.874 21 T HN 0.382 nan 8.240 nan 0.000 0.494 22 E N 0.934 121.021 120.200 -0.188 0.000 2.479 22 E HA 0.240 4.589 4.350 -0.002 0.000 0.193 22 E C 1.556 177.757 176.600 -0.665 0.000 1.049 22 E CA 0.540 56.699 56.400 -0.401 0.000 0.870 22 E CB 0.102 29.515 29.700 -0.478 0.000 0.944 22 E HN 0.751 nan 8.360 nan 0.000 0.492 23 G N 1.201 109.710 108.800 -0.485 0.000 2.132 23 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.228 23 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.228 23 G C -0.177 174.426 174.900 -0.494 0.000 1.000 23 G CA -0.004 44.844 45.100 -0.421 0.000 0.693 23 G HN 0.272 nan 8.290 nan 0.000 0.515 24 Y N -0.879 119.298 120.300 -0.206 0.000 2.387 24 Y HA 0.595 5.144 4.550 -0.002 0.000 0.330 24 Y C 0.921 176.651 175.900 -0.284 0.000 1.133 24 Y CA -1.472 56.476 58.100 -0.253 0.000 1.152 24 Y CB 0.916 39.300 38.460 -0.127 0.000 1.215 24 Y HN 0.154 nan 8.280 nan 0.000 0.466 25 Y N 1.626 121.982 120.300 0.094 0.000 2.544 25 Y HA 0.174 4.723 4.550 -0.002 0.000 0.330 25 Y C 0.452 176.278 175.900 -0.124 0.000 1.136 25 Y CA 0.354 58.426 58.100 -0.046 0.000 1.417 25 Y CB 0.462 38.915 38.460 -0.011 0.000 1.229 25 Y HN 0.548 nan 8.280 nan 0.000 0.532 26 T N 4.503 118.966 114.554 -0.152 0.000 2.841 26 T HA 0.692 5.041 4.350 -0.002 0.000 0.296 26 T C -1.355 173.148 174.700 -0.327 0.000 1.166 26 T CA -0.731 61.188 62.100 -0.301 0.000 1.007 26 T CB 2.193 70.682 68.868 -0.631 0.000 1.253 26 T HN 0.523 nan 8.240 nan 0.000 0.511 27 I N -0.720 119.823 120.570 -0.045 0.000 3.066 27 I HA 0.588 4.757 4.170 -0.002 0.000 0.307 27 I C 0.465 176.756 176.117 0.290 0.000 1.366 27 I CA 0.506 61.908 61.300 0.170 0.000 0.972 27 I CB 1.567 39.650 38.000 0.139 0.000 1.307 27 I HN 0.953 nan 8.210 nan 0.000 0.470 28 G N 4.171 113.144 108.800 0.289 0.000 2.531 28 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.274 28 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.274 28 G C -0.127 174.879 174.900 0.177 0.000 1.159 28 G CA 0.311 45.524 45.100 0.189 0.000 0.969 28 G HN 0.797 nan 8.290 nan 0.000 0.554 29 I N 2.722 123.354 120.570 0.104 0.000 2.448 29 I HA 0.484 4.653 4.170 -0.002 0.000 0.284 29 I C 1.367 177.607 176.117 0.206 0.000 1.135 29 I CA 0.845 62.127 61.300 -0.030 0.000 1.207 29 I CB 0.291 37.957 38.000 -0.557 0.000 1.548 29 I HN 1.839 nan 8.210 nan 0.000 0.543 30 G N 2.644 111.632 108.800 0.313 0.000 2.198 30 G HA2 -0.347 3.613 3.960 -0.002 0.000 0.260 30 G HA3 -0.347 3.613 3.960 -0.002 0.000 0.260 30 G C 0.172 175.224 174.900 0.252 0.000 1.025 30 G CA -0.000 45.316 45.100 0.361 0.000 0.769 30 G HN 0.732 nan 8.290 nan 0.000 0.507 31 H N -0.292 118.866 119.070 0.146 0.000 3.004 31 H HA 0.516 5.071 4.556 -0.001 0.000 0.267 31 H C 0.743 176.067 175.328 -0.007 0.000 1.165 31 H CA -0.760 55.319 56.048 0.052 0.000 1.450 31 H CB 0.365 30.180 29.762 0.088 0.000 1.488 31 H HN 0.394 nan 8.280 nan 0.000 0.478 32 L N 5.538 126.517 121.223 -0.406 0.000 2.455 32 L HA 0.056 4.396 4.340 -0.002 0.000 0.272 32 L C -0.199 176.520 176.870 -0.251 0.000 1.174 32 L CA 0.495 55.181 54.840 -0.256 0.000 0.869 32 L CB 0.315 42.243 42.059 -0.220 0.000 1.130 32 L HN 0.864 nan 8.230 nan 0.000 0.474 33 L N 3.022 124.210 121.223 -0.058 0.000 2.286 33 L HA 0.273 4.612 4.340 -0.002 0.000 0.203 33 L C 0.770 177.631 176.870 -0.014 0.000 1.068 33 L CA 0.653 55.504 54.840 0.018 0.000 0.811 33 L CB 0.046 42.156 42.059 0.085 0.000 0.989 33 L HN 0.795 nan 8.230 nan 0.000 0.467 34 T N -1.719 112.833 114.554 -0.004 0.000 2.886 34 T HA 0.204 4.554 4.350 -0.002 0.000 0.330 34 T C -0.329 174.309 174.700 -0.103 0.000 1.488 34 T CA -0.645 61.433 62.100 -0.037 0.000 1.054 34 T CB 1.544 70.433 68.868 0.034 0.000 1.348 34 T HN -0.009 nan 8.240 nan 0.000 0.489 35 K N 1.170 121.423 120.400 -0.245 0.000 2.426 35 K HA 0.156 4.475 4.320 -0.002 0.000 0.193 35 K C 1.048 177.607 176.600 -0.068 0.000 1.028 35 K CA -0.011 55.995 56.287 -0.468 0.000 1.047 35 K CB 0.236 32.317 32.500 -0.699 0.000 0.821 35 K HN 0.500 nan 8.250 nan 0.000 0.513 36 S N 1.757 117.472 115.700 0.026 0.000 2.576 36 S HA 0.110 4.579 4.470 -0.002 0.000 0.276 36 S C -1.927 172.801 174.600 0.213 0.000 1.339 36 S CA -1.222 57.038 58.200 0.101 0.000 1.039 36 S CB 0.851 64.095 63.200 0.073 0.000 0.902 36 S HN -0.117 nan 8.310 nan 0.000 0.516 37 P HA 0.145 nan 4.420 nan 0.000 0.249 37 P C -0.093 177.394 177.300 0.312 0.000 1.229 37 P CA 0.211 63.439 63.100 0.214 0.000 0.788 37 P CB 0.133 31.905 31.700 0.120 0.000 1.072 38 S N 0.405 116.243 115.700 0.230 0.000 2.430 38 S HA 0.184 4.653 4.470 -0.002 0.000 0.289 38 S C 1.041 175.639 174.600 -0.003 0.000 1.143 38 S CA -0.647 57.628 58.200 0.124 0.000 1.067 38 S CB 0.076 63.307 63.200 0.052 0.000 0.964 38 S HN -0.139 nan 8.310 nan 0.000 0.485 39 L N 6.080 127.225 121.223 -0.129 0.000 2.131 39 L HA 0.001 4.340 4.340 -0.002 0.000 0.210 39 L C 1.867 178.568 176.870 -0.283 0.000 1.092 39 L CA 1.818 56.369 54.840 -0.481 0.000 0.759 39 L CB -0.741 41.137 42.059 -0.301 0.000 0.903 39 L HN 0.674 nan 8.230 nan 0.000 0.435 40 N N 0.053 118.672 118.700 -0.135 0.000 2.171 40 N HA -0.089 4.650 4.740 -0.002 0.000 0.184 40 N C 1.849 177.309 175.510 -0.082 0.000 1.021 40 N CA 1.399 54.394 53.050 -0.092 0.000 0.854 40 N CB -0.301 38.158 38.487 -0.046 0.000 0.994 40 N HN 0.491 nan 8.380 nan 0.000 0.426 41 A N 1.167 123.949 122.820 -0.063 0.000 1.978 41 A HA -0.055 4.264 4.320 -0.002 0.000 0.220 41 A C 2.366 179.917 177.584 -0.056 0.000 1.170 41 A CA 1.940 53.955 52.037 -0.037 0.000 0.636 41 A CB -0.640 18.359 19.000 -0.001 0.000 0.810 41 A HN 0.336 nan 8.150 nan 0.000 0.448 42 A N -0.273 122.470 122.820 -0.128 0.000 1.873 42 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 42 A C 2.099 179.619 177.584 -0.105 0.000 1.186 42 A CA 1.769 53.719 52.037 -0.144 0.000 0.616 42 A CB -0.429 18.327 19.000 -0.406 0.000 0.823 42 A HN 0.514 nan 8.150 nan 0.000 0.442 43 K N -0.151 120.170 120.400 -0.131 0.000 2.103 43 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 43 K C 2.473 179.046 176.600 -0.045 0.000 1.048 43 K CA 1.475 57.714 56.287 -0.080 0.000 0.930 43 K CB -0.203 32.249 32.500 -0.080 0.000 0.716 43 K HN 0.502 nan 8.250 nan 0.000 0.444 44 S N 1.002 116.676 115.700 -0.043 0.000 2.348 44 S HA -0.170 4.299 4.470 -0.002 0.000 0.221 44 S C 1.842 176.435 174.600 -0.012 0.000 1.033 44 S CA 1.201 59.386 58.200 -0.024 0.000 1.010 44 S CB -0.133 63.055 63.200 -0.020 0.000 0.891 44 S HN 0.189 nan 8.310 nan 0.000 0.442 45 E N 0.835 121.031 120.200 -0.007 0.000 2.110 45 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 45 E C 2.083 178.696 176.600 0.021 0.000 0.988 45 E CA 0.889 57.296 56.400 0.013 0.000 0.804 45 E CB -0.607 29.107 29.700 0.024 0.000 0.745 45 E HN 0.502 nan 8.360 nan 0.000 0.458 46 L N 1.925 123.155 121.223 0.011 0.000 2.017 46 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 46 L C 1.542 178.410 176.870 -0.002 0.000 1.073 46 L CA 1.941 56.788 54.840 0.011 0.000 0.745 46 L CB -0.504 41.557 42.059 0.003 0.000 0.894 46 L HN -0.098 nan 8.230 nan 0.000 0.432 47 D N -0.371 120.025 120.400 -0.006 0.000 2.144 47 D HA -0.226 4.414 4.640 -0.002 0.000 0.199 47 D C 2.134 178.431 176.300 -0.006 0.000 0.984 47 D CA 1.476 55.471 54.000 -0.008 0.000 0.834 47 D CB -0.083 40.712 40.800 -0.009 0.000 0.955 47 D HN 0.437 nan 8.370 nan 0.000 0.465 48 K N 0.712 121.111 120.400 -0.002 0.000 2.097 48 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 48 K C 1.884 178.484 176.600 0.001 0.000 1.049 48 K CA 1.341 57.629 56.287 0.001 0.000 0.933 48 K CB -0.008 32.496 32.500 0.005 0.000 0.717 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.717 123.537 122.820 0.000 0.000 1.970 49 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 49 A C 1.894 179.458 177.584 -0.033 0.000 1.170 49 A CA 0.851 52.879 52.037 -0.015 0.000 0.645 49 A CB -0.176 18.803 19.000 -0.035 0.000 0.816 49 A HN 0.305 nan 8.150 nan 0.000 0.447 50 I N -1.505 119.048 120.570 -0.028 0.000 3.035 50 I HA 0.128 4.297 4.170 -0.002 0.000 0.271 50 I C 1.760 177.869 176.117 -0.013 0.000 1.190 50 I CA 1.342 62.627 61.300 -0.025 0.000 1.472 50 I CB -1.154 36.833 38.000 -0.021 0.000 1.116 50 I HN 0.502 nan 8.210 nan 0.000 0.443 51 G N 2.720 111.514 108.800 -0.010 0.000 2.132 51 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.228 51 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.228 51 G C 0.377 175.274 174.900 -0.005 0.000 1.000 51 G CA 0.425 45.522 45.100 -0.006 0.000 0.693 51 G HN 0.589 nan 8.290 nan 0.000 0.515 52 R N -1.975 118.521 120.500 -0.006 0.000 2.728 52 R HA 0.505 4.844 4.340 -0.002 0.000 0.274 52 R C -1.310 174.987 176.300 -0.005 0.000 1.030 52 R CA -0.923 55.174 56.100 -0.005 0.000 0.876 52 R CB 0.113 30.411 30.300 -0.003 0.000 1.259 52 R HN 0.008 nan 8.270 nan 0.000 0.468 53 N N 0.610 119.307 118.700 -0.005 0.000 2.415 53 N HA 0.076 4.815 4.740 -0.002 0.000 0.250 53 N C 0.470 175.977 175.510 -0.005 0.000 1.127 53 N CA 0.272 53.319 53.050 -0.006 0.000 0.945 53 N CB 1.380 39.864 38.487 -0.005 0.000 1.196 53 N HN 0.663 nan 8.380 nan 0.000 0.499 54 T N -0.157 114.393 114.554 -0.006 0.000 3.051 54 T HA 0.048 4.397 4.350 -0.002 0.000 0.255 54 T C 0.908 175.606 174.700 -0.003 0.000 1.085 54 T CA 0.068 62.166 62.100 -0.003 0.000 1.109 54 T CB -0.124 68.743 68.868 -0.002 0.000 0.921 54 T HN 0.523 nan 8.240 nan 0.000 0.488 55 N N 0.915 119.610 118.700 -0.008 0.000 2.741 55 N HA -0.163 4.576 4.740 -0.002 0.000 0.250 55 N C 0.960 176.466 175.510 -0.007 0.000 1.115 55 N CA 1.500 54.545 53.050 -0.008 0.000 0.724 55 N CB -1.606 36.879 38.487 -0.004 0.000 1.090 55 N HN 1.176 nan 8.380 nan 0.000 0.558 56 G N -2.832 105.963 108.800 -0.008 0.000 2.162 56 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.260 56 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.260 56 G C -0.078 174.833 174.900 0.020 0.000 0.976 56 G CA 0.464 45.562 45.100 -0.003 0.000 0.655 56 G HN 0.969 nan 8.290 nan 0.000 0.533 57 V N 1.672 121.597 119.914 0.018 0.000 2.656 57 V HA 0.803 4.922 4.120 -0.002 0.000 0.307 57 V C 0.479 176.587 176.094 0.023 0.000 1.051 57 V CA -0.429 61.888 62.300 0.028 0.000 0.893 57 V CB 1.924 33.760 31.823 0.022 0.000 0.999 57 V HN 0.716 nan 8.190 nan 0.000 0.426 58 I N 0.708 121.296 120.570 0.030 0.000 3.206 58 I HA 0.888 5.057 4.170 -0.002 0.000 0.313 58 I C 0.244 176.375 176.117 0.023 0.000 1.103 58 I CA -0.641 60.672 61.300 0.023 0.000 0.985 58 I CB 2.494 40.508 38.000 0.023 0.000 1.240 58 I HN 0.658 nan 8.210 nan 0.000 0.464 59 T N -1.346 113.219 114.554 0.018 0.000 2.862 59 T HA 0.289 4.638 4.350 -0.002 0.000 0.276 59 T C 0.820 175.533 174.700 0.021 0.000 0.974 59 T CA -0.536 61.574 62.100 0.017 0.000 0.966 59 T CB 1.673 70.548 68.868 0.012 0.000 1.072 59 T HN 0.871 nan 8.240 nan 0.000 0.538 60 K N 0.244 120.655 120.400 0.018 0.000 2.026 60 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 60 K C 1.500 178.118 176.600 0.030 0.000 1.048 60 K CA 2.111 58.411 56.287 0.021 0.000 0.929 60 K CB -0.596 31.912 32.500 0.013 0.000 0.713 60 K HN 0.672 nan 8.250 nan 0.000 0.439 61 D N 0.610 121.024 120.400 0.023 0.000 2.123 61 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 61 D C 1.789 178.108 176.300 0.032 0.000 0.992 61 D CA 1.388 55.403 54.000 0.025 0.000 0.833 61 D CB 0.075 40.883 40.800 0.014 0.000 0.954 61 D HN 0.357 nan 8.370 nan 0.000 0.455 62 E N -0.021 120.195 120.200 0.025 0.000 2.077 62 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 62 E C 2.129 178.750 176.600 0.035 0.000 0.989 62 E CA 0.885 57.298 56.400 0.021 0.000 0.800 62 E CB -0.087 29.620 29.700 0.011 0.000 0.746 62 E HN 0.244 nan 8.360 nan 0.000 0.452 63 A N 1.374 124.222 122.820 0.046 0.000 1.883 63 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 63 A C 1.921 179.583 177.584 0.130 0.000 1.186 63 A CA 1.691 53.770 52.037 0.070 0.000 0.624 63 A CB -0.488 18.547 19.000 0.057 0.000 0.822 63 A HN 0.180 nan 8.150 nan 0.000 0.444 64 E N -0.741 119.537 120.200 0.129 0.000 2.110 64 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 64 E C 2.069 178.791 176.600 0.204 0.000 0.988 64 E CA 1.442 57.965 56.400 0.205 0.000 0.804 64 E CB -0.083 29.697 29.700 0.135 0.000 0.745 64 E HN 0.660 nan 8.360 nan 0.000 0.458 65 K N 1.014 121.486 120.400 0.119 0.000 2.025 65 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 65 K C 2.000 178.669 176.600 0.116 0.000 1.049 65 K CA 0.904 57.245 56.287 0.090 0.000 0.933 65 K CB -0.092 32.434 32.500 0.043 0.000 0.714 65 K HN 0.036 nan 8.250 nan 0.000 0.438 66 L N 0.138 121.416 121.223 0.093 0.000 2.042 66 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 66 L C 2.383 179.424 176.870 0.284 0.000 1.076 66 L CA 1.649 56.531 54.840 0.070 0.000 0.749 66 L CB -0.510 41.493 42.059 -0.093 0.000 0.893 66 L HN 0.288 nan 8.230 nan 0.000 0.432 67 F N 0.812 120.869 119.950 0.178 0.000 2.102 67 F HA -0.263 4.263 4.527 -0.001 0.000 0.298 67 F C 2.540 178.538 175.800 0.330 0.000 1.105 67 F CA 1.225 59.400 58.000 0.292 0.000 1.239 67 F CB -0.050 39.109 39.000 0.266 0.000 0.991 67 F HN 0.156 nan 8.300 nan 0.000 0.474 68 N N 0.632 119.505 118.700 0.288 0.000 2.149 68 N HA -0.221 4.518 4.740 -0.002 0.000 0.188 68 N C 1.691 177.294 175.510 0.155 0.000 1.019 68 N CA 1.631 54.800 53.050 0.198 0.000 0.857 68 N CB -0.465 38.091 38.487 0.114 0.000 0.997 68 N HN 0.550 nan 8.380 nan 0.000 0.426 69 Q N 0.255 120.146 119.800 0.153 0.000 2.079 69 Q HA -0.087 4.253 4.340 -0.002 0.000 0.200 69 Q C 1.127 177.206 176.000 0.130 0.000 0.974 69 Q CA 0.987 56.861 55.803 0.118 0.000 0.840 69 Q CB 0.052 28.851 28.738 0.101 0.000 0.898 69 Q HN 0.306 nan 8.270 nan 0.000 0.430 70 D N -0.097 120.428 120.400 0.208 0.000 2.144 70 D HA -0.114 4.526 4.640 -0.002 0.000 0.200 70 D C 1.936 178.356 176.300 0.200 0.000 0.978 70 D CA 0.818 54.940 54.000 0.203 0.000 0.833 70 D CB -0.065 40.920 40.800 0.308 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.470 71 V N 0.981 120.977 119.914 0.138 0.000 2.307 71 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 71 V C 2.126 178.200 176.094 -0.033 0.000 1.045 71 V CA 1.775 64.041 62.300 -0.056 0.000 1.024 71 V CB -0.442 31.019 31.823 -0.603 0.000 0.651 71 V HN 0.081 nan 8.190 nan 0.000 0.449 72 D N 0.343 120.749 120.400 0.011 0.000 2.116 72 D HA -0.192 4.447 4.640 -0.002 0.000 0.193 72 D C 2.134 178.438 176.300 0.007 0.000 0.998 72 D CA 1.740 55.752 54.000 0.020 0.000 0.836 72 D CB -0.203 40.626 40.800 0.049 0.000 0.951 72 D HN 0.368 nan 8.370 nan 0.000 0.449 73 A N 0.342 123.174 122.820 0.020 0.000 1.940 73 A HA -0.025 4.294 4.320 -0.002 0.000 0.219 73 A C 2.352 179.926 177.584 -0.015 0.000 1.176 73 A CA 2.372 54.410 52.037 0.002 0.000 0.631 73 A CB -1.073 17.930 19.000 0.005 0.000 0.814 73 A HN 0.338 nan 8.150 nan 0.000 0.446 74 A N -0.549 122.274 122.820 0.004 0.000 1.877 74 A HA -0.021 4.299 4.320 -0.002 0.000 0.216 74 A C 2.243 179.798 177.584 -0.048 0.000 1.186 74 A CA 1.843 53.881 52.037 0.002 0.000 0.620 74 A CB -1.052 18.000 19.000 0.086 0.000 0.822 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N -0.039 119.839 119.914 -0.061 0.000 2.287 75 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 75 V C 2.667 178.665 176.094 -0.161 0.000 1.053 75 V CA 2.412 64.634 62.300 -0.131 0.000 1.027 75 V CB -0.834 30.937 31.823 -0.086 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N -0.063 120.381 120.500 -0.093 0.000 2.096 76 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 76 R C 2.471 178.720 176.300 -0.085 0.000 1.127 76 R CA 1.360 57.411 56.100 -0.082 0.000 0.968 76 R CB -0.808 29.466 30.300 -0.044 0.000 0.861 76 R HN 0.610 nan 8.270 nan 0.000 0.440 77 G N 1.208 109.963 108.800 -0.075 0.000 2.446 77 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 77 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 77 G C 1.430 176.277 174.900 -0.089 0.000 1.168 77 G CA 0.687 45.746 45.100 -0.068 0.000 0.771 77 G HN 0.170 nan 8.290 nan 0.000 0.551 78 I N 0.558 121.051 120.570 -0.129 0.000 2.194 78 I HA -0.197 3.972 4.170 -0.002 0.000 0.246 78 I C 2.596 178.605 176.117 -0.180 0.000 1.093 78 I CA 0.952 62.151 61.300 -0.168 0.000 1.355 78 I CB -0.174 37.639 38.000 -0.311 0.000 1.046 78 I HN 0.141 nan 8.210 nan 0.000 0.413 79 L N -0.091 121.004 121.223 -0.213 0.000 2.376 79 L HA -0.095 4.244 4.340 -0.002 0.000 0.219 79 L C 2.320 179.140 176.870 -0.082 0.000 1.133 79 L CA 0.849 55.594 54.840 -0.159 0.000 0.816 79 L CB -0.483 41.485 42.059 -0.152 0.000 0.933 79 L HN 0.200 nan 8.230 nan 0.000 0.449 80 R N -0.612 119.845 120.500 -0.071 0.000 2.280 80 R HA 0.082 4.421 4.340 -0.002 0.000 0.195 80 R C 0.610 176.890 176.300 -0.034 0.000 0.935 80 R CA -0.117 55.957 56.100 -0.043 0.000 1.033 80 R CB -0.128 30.149 30.300 -0.038 0.000 0.964 80 R HN 0.213 nan 8.270 nan 0.000 0.489 81 N N 1.292 119.968 118.700 -0.040 0.000 2.422 81 N HA 0.087 4.826 4.740 -0.002 0.000 0.264 81 N C 0.545 176.047 175.510 -0.014 0.000 1.063 81 N CA 0.104 53.139 53.050 -0.026 0.000 0.959 81 N CB 1.679 40.150 38.487 -0.027 0.000 1.087 81 N HN 0.043 nan 8.380 nan 0.000 0.483 82 A N 4.506 127.321 122.820 -0.007 0.000 1.972 82 A HA -0.131 4.189 4.320 -0.002 0.000 0.219 82 A C 1.847 179.435 177.584 0.006 0.000 1.169 82 A CA 1.436 53.473 52.037 -0.000 0.000 0.635 82 A CB -0.016 18.984 19.000 -0.000 0.000 0.810 82 A HN 0.736 nan 8.150 nan 0.000 0.446 83 K N -0.752 119.652 120.400 0.007 0.000 2.314 83 K HA 0.299 4.618 4.320 -0.002 0.000 0.198 83 K C 1.529 178.141 176.600 0.021 0.000 1.045 83 K CA 0.404 56.699 56.287 0.013 0.000 0.988 83 K CB 0.001 32.510 32.500 0.014 0.000 0.783 83 K HN 0.441 nan 8.250 nan 0.000 0.484 84 L N 0.198 121.430 121.223 0.016 0.000 2.253 84 L HA 0.068 4.407 4.340 -0.002 0.000 0.205 84 L C 2.286 179.189 176.870 0.055 0.000 1.078 84 L CA 0.493 55.351 54.840 0.030 0.000 0.805 84 L CB -0.198 41.866 42.059 0.008 0.000 0.963 84 L HN 0.076 nan 8.230 nan 0.000 0.459 85 K N 0.895 121.312 120.400 0.028 0.000 2.034 85 K HA -0.208 4.111 4.320 -0.002 0.000 0.214 85 K C -0.594 176.072 176.600 0.111 0.000 1.051 85 K CA 1.991 58.307 56.287 0.048 0.000 0.931 85 K CB -0.783 31.726 32.500 0.014 0.000 0.715 85 K HN 0.154 nan 8.250 nan 0.000 0.446 86 P HA -0.128 nan 4.420 nan 0.000 0.216 86 P C 1.453 178.807 177.300 0.091 0.000 1.150 86 P CA 1.016 64.160 63.100 0.073 0.000 0.837 86 P CB -0.005 31.721 31.700 0.043 0.000 0.786 87 V N -1.088 118.885 119.914 0.099 0.000 2.261 87 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 87 V C 2.441 178.628 176.094 0.154 0.000 1.047 87 V CA 1.831 64.194 62.300 0.106 0.000 1.015 87 V CB -1.544 30.333 31.823 0.090 0.000 0.642 87 V HN 0.011 nan 8.190 nan 0.000 0.446 88 Y N 1.194 121.522 120.300 0.046 0.000 2.181 88 Y HA -0.252 4.296 4.550 -0.003 0.000 0.288 88 Y C 2.408 178.338 175.900 0.049 0.000 1.146 88 Y CA 2.037 60.169 58.100 0.053 0.000 1.164 88 Y CB -0.215 38.267 38.460 0.036 0.000 0.982 88 Y HN 0.291 nan 8.280 nan 0.000 0.515 89 D N -0.771 119.772 120.400 0.239 0.000 2.178 89 D HA -0.160 4.479 4.640 -0.002 0.000 0.201 89 D C 2.334 178.661 176.300 0.044 0.000 0.980 89 D CA 1.583 55.663 54.000 0.133 0.000 0.842 89 D CB -0.358 40.517 40.800 0.126 0.000 0.948 89 D HN 0.490 nan 8.370 nan 0.000 0.472 90 S N -0.677 115.055 115.700 0.053 0.000 2.522 90 S HA 0.018 4.487 4.470 -0.002 0.000 0.227 90 S C 1.036 175.668 174.600 0.053 0.000 0.986 90 S CA -0.054 58.175 58.200 0.047 0.000 0.929 90 S CB -0.095 63.138 63.200 0.055 0.000 0.769 90 S HN 0.088 nan 8.310 nan 0.000 0.529 91 L N 2.824 124.052 121.223 0.009 0.000 2.399 91 L HA 0.382 4.721 4.340 -0.002 0.000 0.265 91 L C 0.564 177.393 176.870 -0.069 0.000 1.089 91 L CA -0.961 53.887 54.840 0.013 0.000 0.802 91 L CB 0.570 42.609 42.059 -0.033 0.000 1.180 91 L HN 0.358 nan 8.230 nan 0.000 0.454 92 D N 0.989 121.352 120.400 -0.061 0.000 2.377 92 D HA 0.078 4.717 4.640 -0.002 0.000 0.245 92 D C 0.749 176.949 176.300 -0.168 0.000 1.196 92 D CA -0.107 53.830 54.000 -0.104 0.000 0.962 92 D CB 1.441 42.175 40.800 -0.110 0.000 1.127 92 D HN 0.573 nan 8.370 nan 0.000 0.471 93 A N 0.916 123.652 122.820 -0.140 0.000 1.908 93 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 93 A C 2.387 179.858 177.584 -0.188 0.000 1.181 93 A CA 1.597 53.556 52.037 -0.130 0.000 0.627 93 A CB -0.911 18.064 19.000 -0.042 0.000 0.818 93 A HN 0.451 nan 8.150 nan 0.000 0.445 94 V N -0.087 119.650 119.914 -0.295 0.000 2.295 94 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 94 V C 2.623 178.388 176.094 -0.548 0.000 1.049 94 V CA 2.254 64.203 62.300 -0.585 0.000 1.024 94 V CB -0.806 30.551 31.823 -0.777 0.000 0.648 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.344 119.914 120.500 -0.405 0.000 2.120 95 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 95 R C 2.516 178.691 176.300 -0.208 0.000 1.123 95 R CA 1.183 57.097 56.100 -0.311 0.000 0.975 95 R CB -0.326 29.872 30.300 -0.170 0.000 0.866 95 R HN 0.482 nan 8.270 nan 0.000 0.446 96 R N 0.352 120.719 120.500 -0.221 0.000 2.105 96 R HA -0.108 4.231 4.340 -0.002 0.000 0.239 96 R C 2.315 178.571 176.300 -0.072 0.000 1.135 96 R CA 1.419 57.387 56.100 -0.220 0.000 0.967 96 R CB -0.369 29.636 30.300 -0.491 0.000 0.861 96 R HN 0.205 nan 8.270 nan 0.000 0.442 97 A N 1.170 123.915 122.820 -0.126 0.000 1.933 97 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 97 A C 2.353 179.848 177.584 -0.150 0.000 1.175 97 A CA 1.702 53.700 52.037 -0.066 0.000 0.628 97 A CB -0.583 18.452 19.000 0.058 0.000 0.814 97 A HN 0.410 nan 8.150 nan 0.000 0.444 98 A N -0.647 121.963 122.820 -0.350 0.000 1.898 98 A HA -0.012 4.308 4.320 -0.002 0.000 0.216 98 A C 2.117 179.535 177.584 -0.278 0.000 1.181 98 A CA 1.659 53.364 52.037 -0.552 0.000 0.620 98 A CB -0.558 17.515 19.000 -1.545 0.000 0.819 98 A HN 0.621 nan 8.150 nan 0.000 0.442 99 L N -0.103 121.100 121.223 -0.034 0.000 2.093 99 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 99 L C 2.185 179.124 176.870 0.116 0.000 1.085 99 L CA 1.563 56.541 54.840 0.230 0.000 0.755 99 L CB -0.351 41.907 42.059 0.332 0.000 0.904 99 L HN 0.432 nan 8.230 nan 0.000 0.435 100 I N -0.430 120.198 120.570 0.097 0.000 2.286 100 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 100 I C 2.348 178.499 176.117 0.058 0.000 1.115 100 I CA 1.206 62.550 61.300 0.074 0.000 1.392 100 I CB -0.604 37.426 38.000 0.049 0.000 1.065 100 I HN 0.422 nan 8.210 nan 0.000 0.418 101 N N 1.453 120.160 118.700 0.012 0.000 2.069 101 N HA -0.201 4.538 4.740 -0.002 0.000 0.191 101 N C 1.952 177.523 175.510 0.101 0.000 1.031 101 N CA 1.807 54.878 53.050 0.036 0.000 0.852 101 N CB -0.097 38.403 38.487 0.021 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.116 119.499 119.600 0.025 0.000 2.117 102 M HA -0.127 4.352 4.480 -0.002 0.000 0.262 102 M C 2.232 178.492 176.300 -0.067 0.000 1.065 102 M CA 1.063 56.299 55.300 -0.107 0.000 1.114 102 M CB -0.205 32.182 32.600 -0.355 0.000 1.361 102 M HN -0.072 nan 8.290 nan 0.000 0.408 103 V N -0.173 119.738 119.914 -0.005 0.000 2.407 103 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 103 V C 2.116 178.254 176.094 0.073 0.000 1.055 103 V CA 1.750 64.054 62.300 0.006 0.000 1.049 103 V CB -0.751 31.076 31.823 0.006 0.000 0.662 103 V HN 0.385 nan 8.190 nan 0.000 0.455 104 F N 0.596 120.534 119.950 -0.020 0.000 2.171 104 F HA -0.207 4.319 4.527 -0.002 0.000 0.300 104 F C 2.522 178.341 175.800 0.031 0.000 1.090 104 F CA 2.254 60.262 58.000 0.014 0.000 1.293 104 F CB -0.106 38.920 39.000 0.043 0.000 1.013 104 F HN 0.130 nan 8.300 nan 0.000 0.486 105 Q N 0.106 120.089 119.800 0.305 0.000 2.096 105 Q HA -0.139 4.200 4.340 -0.002 0.000 0.197 105 Q C 1.839 177.893 176.000 0.090 0.000 0.964 105 Q CA 1.780 57.721 55.803 0.229 0.000 0.838 105 Q CB -0.015 28.889 28.738 0.276 0.000 0.906 105 Q HN 0.632 nan 8.270 nan 0.000 0.444 106 M N -2.760 116.852 119.600 0.021 0.000 2.300 106 M HA 0.420 4.899 4.480 -0.002 0.000 0.313 106 M C 0.301 176.586 176.300 -0.025 0.000 0.988 106 M CA 0.380 55.678 55.300 -0.004 0.000 1.012 106 M CB 1.542 34.123 32.600 -0.031 0.000 1.586 106 M HN 0.066 nan 8.290 nan 0.000 0.562 107 G N 2.868 111.642 108.800 -0.044 0.000 2.722 107 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G C 0.061 174.937 174.900 -0.039 0.000 1.282 107 G CA 0.094 45.165 45.100 -0.047 0.000 0.817 107 G HN 0.802 nan 8.290 nan 0.000 0.605 108 E N -0.269 119.909 120.200 -0.037 0.000 2.204 108 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 108 E C 2.124 178.716 176.600 -0.013 0.000 0.989 108 E CA 1.979 58.361 56.400 -0.030 0.000 0.824 108 E CB -0.347 29.332 29.700 -0.034 0.000 0.756 108 E HN 0.637 nan 8.360 nan 0.000 0.477 109 T N 0.314 114.863 114.554 -0.008 0.000 2.737 109 T HA -0.059 4.290 4.350 -0.002 0.000 0.265 109 T C 2.049 176.771 174.700 0.037 0.000 1.038 109 T CA 1.069 63.175 62.100 0.009 0.000 1.144 109 T CB -0.915 67.955 68.868 0.004 0.000 0.866 109 T HN 0.408 nan 8.240 nan 0.000 0.434 110 G N 1.663 110.485 108.800 0.036 0.000 2.514 110 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 110 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 110 G C 1.704 176.683 174.900 0.133 0.000 1.198 110 G CA 1.213 46.364 45.100 0.085 0.000 0.780 110 G HN 0.449 nan 8.290 nan 0.000 0.565 111 V N 1.681 121.591 119.914 -0.006 0.000 2.343 111 V HA -0.115 4.004 4.120 -0.002 0.000 0.247 111 V C 3.346 179.473 176.094 0.055 0.000 1.051 111 V CA 1.954 64.197 62.300 -0.095 0.000 1.036 111 V CB -1.013 30.697 31.823 -0.190 0.000 0.654 111 V HN 0.499 nan 8.190 nan 0.000 0.451 112 A N 0.756 123.606 122.820 0.049 0.000 2.024 112 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 112 A C 2.324 179.967 177.584 0.098 0.000 1.164 112 A CA 1.837 53.909 52.037 0.057 0.000 0.643 112 A CB -1.079 17.938 19.000 0.029 0.000 0.806 112 A HN 0.571 nan 8.150 nan 0.000 0.451 113 G N -1.898 106.987 108.800 0.142 0.000 2.559 113 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.216 113 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.216 113 G C 0.630 175.600 174.900 0.117 0.000 1.126 113 G CA 0.112 45.279 45.100 0.112 0.000 0.778 113 G HN 0.473 nan 8.290 nan 0.000 0.543 114 F N 1.898 121.829 119.950 -0.033 0.000 2.783 114 F HA 0.168 4.694 4.527 -0.003 0.000 0.338 114 F C 2.079 177.858 175.800 -0.033 0.000 1.178 114 F CA -0.457 57.524 58.000 -0.032 0.000 1.343 114 F CB -0.106 38.860 39.000 -0.056 0.000 1.496 114 F HN -0.048 nan 8.300 nan 0.000 0.583 115 T N 0.062 114.672 114.554 0.093 0.000 2.592 115 T HA -0.282 4.067 4.350 -0.002 0.000 0.267 115 T C 2.030 176.750 174.700 0.034 0.000 1.060 115 T CA 1.930 64.059 62.100 0.048 0.000 1.167 115 T CB -0.128 68.748 68.868 0.012 0.000 0.863 115 T HN 0.397 nan 8.240 nan 0.000 0.431 116 N N 0.810 119.521 118.700 0.018 0.000 2.120 116 N HA -0.041 4.698 4.740 -0.002 0.000 0.188 116 N C 2.210 177.729 175.510 0.015 0.000 1.024 116 N CA 1.094 54.147 53.050 0.006 0.000 0.852 116 N CB -0.571 37.911 38.487 -0.008 0.000 1.003 116 N HN 0.277 nan 8.380 nan 0.000 0.424 117 S N 0.959 116.693 115.700 0.056 0.000 2.368 117 S HA 0.001 4.470 4.470 -0.002 0.000 0.225 117 S C 1.978 176.566 174.600 -0.020 0.000 1.030 117 S CA 0.803 59.029 58.200 0.043 0.000 0.999 117 S CB -0.057 63.227 63.200 0.139 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 M N 1.069 120.671 119.600 0.004 0.000 2.108 118 M HA -0.047 4.433 4.480 -0.002 0.000 0.261 118 M C 2.172 178.456 176.300 -0.028 0.000 1.066 118 M CA 1.378 56.665 55.300 -0.023 0.000 1.107 118 M CB -1.192 31.415 32.600 0.012 0.000 1.356 118 M HN 0.258 nan 8.290 nan 0.000 0.406 119 R N -0.097 120.390 120.500 -0.020 0.000 2.081 119 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 119 R C 2.197 178.460 176.300 -0.062 0.000 1.131 119 R CA 1.500 57.580 56.100 -0.033 0.000 0.960 119 R CB -0.084 30.199 30.300 -0.028 0.000 0.856 119 R HN 0.276 nan 8.270 nan 0.000 0.436 120 M N 0.133 119.694 119.600 -0.065 0.000 2.117 120 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 120 M C 2.127 178.342 176.300 -0.143 0.000 1.065 120 M CA 1.550 56.791 55.300 -0.098 0.000 1.114 120 M CB -0.106 32.453 32.600 -0.068 0.000 1.361 120 M HN 0.198 nan 8.290 nan 0.000 0.408 121 L N -0.554 120.611 121.223 -0.096 0.000 2.046 121 L HA -0.247 4.093 4.340 -0.002 0.000 0.208 121 L C 2.585 179.406 176.870 -0.083 0.000 1.077 121 L CA 1.414 56.226 54.840 -0.046 0.000 0.747 121 L CB -0.641 41.387 42.059 -0.053 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N -0.059 119.703 119.800 -0.063 0.000 2.181 122 Q HA -0.248 4.091 4.340 -0.002 0.000 0.205 122 Q C 2.013 177.940 176.000 -0.122 0.000 0.980 122 Q CA 1.501 57.274 55.803 -0.051 0.000 0.862 122 Q CB 0.092 28.813 28.738 -0.029 0.000 0.905 122 Q HN 0.539 nan 8.270 nan 0.000 0.429 123 Q N -0.267 119.426 119.800 -0.178 0.000 2.444 123 Q HA 0.002 4.341 4.340 -0.002 0.000 0.206 123 Q C -0.326 175.440 176.000 -0.390 0.000 0.948 123 Q CA 0.392 56.064 55.803 -0.220 0.000 0.946 123 Q CB 0.445 29.079 28.738 -0.175 0.000 1.027 123 Q HN 0.241 nan 8.270 nan 0.000 0.513 124 K N 0.109 120.095 120.400 -0.689 0.000 3.291 124 K HA -0.177 4.142 4.320 -0.002 0.000 0.290 124 K C -0.611 175.164 176.600 -1.375 0.000 1.235 124 K CA 0.498 55.896 56.287 -1.481 0.000 0.848 124 K CB -1.409 30.540 32.500 -0.918 0.000 1.295 124 K HN 0.232 nan 8.250 nan 0.000 0.497 125 R N 0.464 120.498 120.500 -0.778 0.000 3.171 125 R HA 0.113 4.452 4.340 -0.002 0.000 0.241 125 R C 0.753 176.915 176.300 -0.230 0.000 1.421 125 R CA -0.336 55.509 56.100 -0.426 0.000 1.444 125 R CB -0.250 29.911 30.300 -0.232 0.000 1.247 125 R HN 0.270 nan 8.270 nan 0.000 0.636 126 W N 0.689 121.987 121.300 -0.004 0.000 2.333 126 W HA -0.197 4.463 4.660 -0.000 0.000 0.316 126 W C 1.221 177.750 176.519 0.016 0.000 1.215 126 W CA 0.444 57.795 57.345 0.010 0.000 1.278 126 W CB -0.090 29.387 29.460 0.028 0.000 1.154 126 W HN 0.355 nan 8.180 nan 0.000 0.486 127 D N 0.302 120.833 120.400 0.218 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.002 0.000 0.199 127 D C 1.791 178.139 176.300 0.081 0.000 0.984 127 D CA 1.587 55.666 54.000 0.131 0.000 0.834 127 D CB -0.541 40.313 40.800 0.090 0.000 0.955 127 D HN 0.316 nan 8.370 nan 0.000 0.465 128 E N 0.646 120.872 120.200 0.044 0.000 2.072 128 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 128 E C 2.100 178.717 176.600 0.029 0.000 0.985 128 E CA 1.054 57.465 56.400 0.017 0.000 0.801 128 E CB -0.099 29.591 29.700 -0.017 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.452 129 A N 1.590 124.436 122.820 0.043 0.000 1.902 129 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 129 A C 2.421 180.052 177.584 0.078 0.000 1.181 129 A CA 1.628 53.691 52.037 0.042 0.000 0.623 129 A CB -0.703 18.317 19.000 0.034 0.000 0.818 129 A HN 0.290 nan 8.150 nan 0.000 0.443 130 A N -0.687 122.202 122.820 0.114 0.000 1.933 130 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 130 A C 2.241 179.867 177.584 0.069 0.000 1.175 130 A CA 1.790 53.905 52.037 0.130 0.000 0.628 130 A CB -0.845 18.239 19.000 0.141 0.000 0.814 130 A HN 0.365 nan 8.150 nan 0.000 0.444 131 V N 0.947 120.885 119.914 0.040 0.000 2.307 131 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 131 V C 2.503 178.594 176.094 -0.006 0.000 1.045 131 V CA 2.091 64.388 62.300 -0.005 0.000 1.024 131 V CB -0.821 31.001 31.823 -0.002 0.000 0.651 131 V HN 0.755 nan 8.190 nan 0.000 0.449 132 N N 0.164 118.879 118.700 0.027 0.000 2.166 132 N HA -0.134 4.606 4.740 -0.002 0.000 0.186 132 N C 1.895 177.467 175.510 0.103 0.000 1.019 132 N CA 1.332 54.406 53.050 0.039 0.000 0.856 132 N CB -0.076 38.435 38.487 0.040 0.000 0.993 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.791 122.116 121.223 0.170 0.000 2.187 133 L HA -0.124 4.215 4.340 -0.002 0.000 0.213 133 L C 2.470 179.546 176.870 0.344 0.000 1.100 133 L CA 1.100 56.163 54.840 0.372 0.000 0.765 133 L CB -0.336 41.977 42.059 0.425 0.000 0.904 133 L HN 0.188 nan 8.230 nan 0.000 0.437 134 A N -0.462 122.376 122.820 0.030 0.000 2.066 134 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 134 A C 1.292 178.728 177.584 -0.246 0.000 1.157 134 A CA 0.686 52.496 52.037 -0.378 0.000 0.670 134 A CB -0.212 18.347 19.000 -0.735 0.000 0.804 134 A HN 0.270 nan 8.150 nan 0.000 0.453 135 K N 1.828 122.195 120.400 -0.055 0.000 2.502 135 K HA 0.240 4.559 4.320 -0.002 0.000 0.244 135 K C -0.550 176.082 176.600 0.053 0.000 1.249 135 K CA 0.243 56.524 56.287 -0.011 0.000 1.193 135 K CB -0.192 32.294 32.500 -0.023 0.000 1.674 135 K HN 0.492 nan 8.250 nan 0.000 0.302 136 S N -0.989 114.802 115.700 0.152 0.000 2.570 136 S HA 0.287 4.756 4.470 -0.002 0.000 0.270 136 S C 0.566 175.324 174.600 0.264 0.000 1.149 136 S CA -1.159 57.162 58.200 0.202 0.000 0.837 136 S CB 2.095 65.543 63.200 0.414 0.000 1.124 136 S HN 0.491 nan 8.310 nan 0.000 0.465 137 R N -0.094 120.539 120.500 0.222 0.000 2.081 137 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 137 R C 1.886 178.368 176.300 0.303 0.000 1.131 137 R CA 2.054 58.282 56.100 0.213 0.000 0.960 137 R CB -0.526 29.880 30.300 0.176 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.436 138 W N 0.764 122.198 121.300 0.223 0.000 2.290 138 W HA -0.340 4.320 4.660 -0.000 0.000 0.323 138 W C 1.893 178.548 176.519 0.227 0.000 1.260 138 W CA 2.103 59.597 57.345 0.248 0.000 1.266 138 W CB -1.092 28.597 29.460 0.382 0.000 1.149 138 W HN 0.238 nan 8.180 nan 0.000 0.482 139 Y N 1.430 121.727 120.300 -0.004 0.000 2.200 139 Y HA -0.215 4.335 4.550 -0.001 0.000 0.290 139 Y C 2.245 178.055 175.900 -0.150 0.000 1.137 139 Y CA 2.727 60.658 58.100 -0.281 0.000 1.163 139 Y CB -0.998 37.404 38.460 -0.097 0.000 0.988 139 Y HN 0.020 nan 8.280 nan 0.000 0.518 140 N N -0.496 118.263 118.700 0.100 0.000 2.166 140 N HA -0.180 4.559 4.740 -0.002 0.000 0.186 140 N C 1.669 177.138 175.510 -0.068 0.000 1.019 140 N CA 1.481 54.537 53.050 0.011 0.000 0.856 140 N CB -0.076 38.475 38.487 0.106 0.000 0.993 140 N HN 0.385 nan 8.380 nan 0.000 0.426 141 Q N -0.553 119.230 119.800 -0.027 0.000 2.123 141 Q HA 0.052 4.391 4.340 -0.002 0.000 0.196 141 Q C 0.425 176.375 176.000 -0.083 0.000 0.958 141 Q CA 1.089 56.877 55.803 -0.026 0.000 0.841 141 Q CB -0.022 28.743 28.738 0.045 0.000 0.915 141 Q HN 0.430 nan 8.270 nan 0.000 0.455 142 T N -1.504 112.958 114.554 -0.154 0.000 3.410 142 T HA 0.298 4.647 4.350 -0.002 0.000 0.328 142 T C -2.345 172.135 174.700 -0.366 0.000 1.567 142 T CA -1.598 60.391 62.100 -0.185 0.000 1.626 142 T CB 1.413 70.235 68.868 -0.076 0.000 0.939 142 T HN -0.107 nan 8.240 nan 0.000 0.656 143 P HA -0.073 nan 4.420 nan 0.000 0.217 143 P C 1.234 178.266 177.300 -0.447 0.000 1.150 143 P CA 1.023 63.728 63.100 -0.658 0.000 0.832 143 P CB 0.219 31.542 31.700 -0.629 0.000 0.787 144 N N -0.197 118.338 118.700 -0.275 0.000 2.142 144 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 144 N C 2.002 177.410 175.510 -0.170 0.000 1.023 144 N CA 0.894 53.829 53.050 -0.192 0.000 0.852 144 N CB -0.697 37.710 38.487 -0.134 0.000 0.998 144 N HN 0.182 nan 8.380 nan 0.000 0.424 145 R N 0.953 121.364 120.500 -0.148 0.000 2.066 145 R HA 0.036 4.375 4.340 -0.002 0.000 0.232 145 R C 1.996 178.238 176.300 -0.097 0.000 1.131 145 R CA 1.232 57.292 56.100 -0.067 0.000 0.955 145 R CB -0.239 30.073 30.300 0.021 0.000 0.851 145 R HN 0.147 nan 8.270 nan 0.000 0.432 146 A N 1.521 124.138 122.820 -0.337 0.000 1.940 146 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 146 A C 2.027 179.475 177.584 -0.227 0.000 1.176 146 A CA 1.724 53.371 52.037 -0.650 0.000 0.631 146 A CB -0.369 17.816 19.000 -1.358 0.000 0.814 146 A HN 0.363 nan 8.150 nan 0.000 0.446 147 K N -0.764 119.547 120.400 -0.147 0.000 2.097 147 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 147 K C 2.328 178.924 176.600 -0.007 0.000 1.049 147 K CA 1.416 57.698 56.287 -0.008 0.000 0.933 147 K CB -0.187 32.294 32.500 -0.032 0.000 0.717 147 K HN 0.419 nan 8.250 nan 0.000 0.442 148 R N 0.395 120.853 120.500 -0.070 0.000 2.081 148 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 148 R C 2.306 178.654 176.300 0.080 0.000 1.131 148 R CA 1.307 57.335 56.100 -0.120 0.000 0.960 148 R CB -0.423 29.650 30.300 -0.379 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.298 121.322 119.914 0.183 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 149 V C 2.256 178.472 176.094 0.203 0.000 1.047 149 V CA 1.588 64.020 62.300 0.221 0.000 1.035 149 V CB -0.358 31.720 31.823 0.425 0.000 0.658 149 V HN 0.273 nan 8.190 nan 0.000 0.452 150 I N -0.016 120.742 120.570 0.313 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 150 I C 2.542 178.798 176.117 0.231 0.000 1.100 150 I CA 1.821 63.342 61.300 0.368 0.000 1.374 150 I CB -0.526 37.647 38.000 0.288 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.097 114.532 114.554 0.125 0.000 2.788 151 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 151 T C 1.867 176.578 174.700 0.019 0.000 1.044 151 T CA 1.933 64.073 62.100 0.066 0.000 1.139 151 T CB -0.290 68.596 68.868 0.029 0.000 0.867 151 T HN 0.379 nan 8.240 nan 0.000 0.454 152 T N 1.359 115.908 114.554 -0.008 0.000 2.746 152 T HA 0.004 4.353 4.350 -0.002 0.000 0.267 152 T C 1.579 176.145 174.700 -0.223 0.000 1.039 152 T CA 1.034 63.042 62.100 -0.153 0.000 1.142 152 T CB -0.488 68.267 68.868 -0.188 0.000 0.866 152 T HN 0.400 nan 8.240 nan 0.000 0.444 153 F N 0.850 120.744 119.950 -0.093 0.000 2.206 153 F HA 0.046 4.573 4.527 -0.001 0.000 0.298 153 F C 2.786 178.457 175.800 -0.215 0.000 1.090 153 F CA 0.636 58.547 58.000 -0.149 0.000 1.323 153 F CB -0.066 38.950 39.000 0.027 0.000 1.028 153 F HN -0.055 nan 8.300 nan 0.000 0.492 154 R N 0.178 120.754 120.500 0.127 0.000 2.081 154 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 154 R C 2.126 178.364 176.300 -0.104 0.000 1.131 154 R CA 2.006 58.150 56.100 0.073 0.000 0.960 154 R CB -0.377 29.989 30.300 0.110 0.000 0.856 154 R HN 0.346 nan 8.270 nan 0.000 0.436 155 T N -4.585 109.879 114.554 -0.150 0.000 3.015 155 T HA 0.184 4.533 4.350 -0.002 0.000 0.250 155 T C 1.256 175.778 174.700 -0.297 0.000 1.057 155 T CA 0.522 62.512 62.100 -0.183 0.000 1.066 155 T CB 0.708 69.515 68.868 -0.101 0.000 0.959 155 T HN 0.371 nan 8.240 nan 0.000 0.488 156 G N 1.857 110.418 108.800 -0.399 0.000 2.179 156 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.257 156 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.257 156 G C 0.237 174.906 174.900 -0.385 0.000 1.010 156 G CA 0.858 45.693 45.100 -0.441 0.000 0.736 156 G HN 1.267 nan 8.290 nan 0.000 0.513 157 T N -4.787 109.568 114.554 -0.331 0.000 2.888 157 T HA 0.594 4.943 4.350 -0.002 0.000 0.288 157 T C 0.363 174.895 174.700 -0.279 0.000 1.063 157 T CA -0.527 61.409 62.100 -0.273 0.000 1.010 157 T CB 1.398 70.208 68.868 -0.096 0.000 1.214 157 T HN 0.284 nan 8.240 nan 0.000 0.533 158 W N 0.165 121.465 121.300 0.001 0.000 3.330 158 W HA 0.253 4.913 4.660 -0.001 0.000 0.348 158 W C 0.892 177.473 176.519 0.103 0.000 1.205 158 W CA -0.575 56.807 57.345 0.062 0.000 1.841 158 W CB 0.177 29.652 29.460 0.026 0.000 1.084 158 W HN 0.729 nan 8.180 nan 0.000 0.665 159 D N 0.788 121.314 120.400 0.209 0.000 2.190 159 D HA -0.214 4.425 4.640 -0.002 0.000 0.200 159 D C 2.165 178.534 176.300 0.114 0.000 0.992 159 D CA 1.603 55.688 54.000 0.141 0.000 0.854 159 D CB -0.391 40.449 40.800 0.066 0.000 0.936 159 D HN 0.215 nan 8.370 nan 0.000 0.462 160 A N -0.747 122.136 122.820 0.105 0.000 2.168 160 A HA -0.099 4.220 4.320 -0.002 0.000 0.215 160 A C 1.229 178.687 177.584 -0.210 0.000 1.152 160 A CA 0.589 52.582 52.037 -0.075 0.000 0.716 160 A CB -0.418 18.486 19.000 -0.160 0.000 0.794 160 A HN 0.266 nan 8.150 nan 0.000 0.465 161 Y N -0.232 120.131 120.300 0.104 0.000 2.467 161 Y HA 0.248 4.797 4.550 -0.002 0.000 0.250 161 Y C 0.904 176.829 175.900 0.040 0.000 1.155 161 Y CA -0.076 58.070 58.100 0.078 0.000 1.249 161 Y CB 0.373 38.899 38.460 0.109 0.000 1.146 161 Y HN 0.122 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.491 120.400 0.151 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.554 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543