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 1lyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVISK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM 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 0.000 175.749 176.300 -0.919 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.891 0.000 0.988 1 M CB 0.000 31.715 32.600 -1.476 0.000 1.302 2 N N 1.916 120.178 118.700 -0.731 0.000 2.934 2 N HA 0.507 5.247 4.740 -0.001 0.000 0.253 2 N C -0.096 175.268 175.510 -0.243 0.000 1.466 2 N CA -0.716 52.132 53.050 -0.337 0.000 0.858 2 N CB 0.406 38.849 38.487 -0.074 0.000 1.459 2 N HN 0.629 nan 8.380 nan 0.000 0.532 3 I N -0.288 120.260 120.570 -0.036 0.000 2.208 3 I HA -0.050 4.119 4.170 -0.001 0.000 0.245 3 I C 1.142 177.133 176.117 -0.211 0.000 1.097 3 I CA 1.474 62.703 61.300 -0.117 0.000 1.363 3 I CB -0.489 37.418 38.000 -0.155 0.000 1.051 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 F N 1.017 120.875 119.950 -0.153 0.000 2.102 4 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 4 F C 2.514 178.331 175.800 0.029 0.000 1.105 4 F CA 1.962 59.887 58.000 -0.124 0.000 1.239 4 F CB -0.782 38.101 39.000 -0.194 0.000 0.991 4 F HN 0.116 nan 8.300 nan 0.000 0.474 5 E N -0.221 120.038 120.200 0.097 0.000 2.150 5 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 5 E C 2.177 178.727 176.600 -0.084 0.000 0.985 5 E CA 1.156 57.552 56.400 -0.006 0.000 0.814 5 E CB -0.278 29.346 29.700 -0.127 0.000 0.752 5 E HN 0.444 nan 8.360 nan 0.000 0.466 6 M N 0.693 120.169 119.600 -0.207 0.000 2.067 6 M HA -0.168 4.311 4.480 -0.001 0.000 0.260 6 M C 2.115 178.342 176.300 -0.122 0.000 1.069 6 M CA 1.494 56.596 55.300 -0.330 0.000 1.117 6 M CB 0.030 32.384 32.600 -0.411 0.000 1.334 6 M HN 0.135 nan 8.290 nan 0.000 0.407 7 L N -0.186 120.991 121.223 -0.078 0.000 2.141 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 7 L C 2.609 179.444 176.870 -0.059 0.000 1.094 7 L CA 1.118 55.907 54.840 -0.086 0.000 0.763 7 L CB -0.520 41.420 42.059 -0.199 0.000 0.908 7 L HN 0.346 nan 8.230 nan 0.000 0.437 8 R N 0.595 121.113 120.500 0.030 0.000 2.148 8 R HA -0.123 4.216 4.340 -0.001 0.000 0.227 8 R C 1.958 178.246 176.300 -0.020 0.000 1.103 8 R CA 1.428 57.495 56.100 -0.056 0.000 0.983 8 R CB -0.345 29.983 30.300 0.046 0.000 0.874 8 R HN 0.297 nan 8.270 nan 0.000 0.451 9 I N 0.217 120.810 120.570 0.038 0.000 2.333 9 I HA -0.172 3.997 4.170 -0.001 0.000 0.246 9 I C 1.282 177.454 176.117 0.092 0.000 1.106 9 I CA 1.191 62.542 61.300 0.085 0.000 1.411 9 I CB -0.160 37.952 38.000 0.186 0.000 1.082 9 I HN 0.166 nan 8.210 nan 0.000 0.420 10 D N 0.475 120.948 120.400 0.122 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 10 D C 1.976 178.318 176.300 0.070 0.000 0.969 10 D CA 1.068 55.139 54.000 0.117 0.000 0.842 10 D CB 0.009 40.913 40.800 0.172 0.000 0.957 10 D HN 0.338 nan 8.370 nan 0.000 0.484 11 E N -0.032 120.185 120.200 0.027 0.000 2.389 11 E HA 0.244 4.593 4.350 -0.001 0.000 0.199 11 E C 1.343 177.938 176.600 -0.008 0.000 0.978 11 E CA 0.409 56.835 56.400 0.043 0.000 0.912 11 E CB 0.984 30.710 29.700 0.044 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.731 110.499 108.800 -0.053 0.000 2.741 12 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.222 12 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.222 12 G C -0.952 173.887 174.900 -0.102 0.000 1.364 12 G CA -0.130 44.922 45.100 -0.079 0.000 0.866 12 G HN 0.181 nan 8.290 nan 0.000 0.555 13 L N -0.231 120.931 121.223 -0.102 0.000 2.438 13 L HA 0.896 5.235 4.340 -0.001 0.000 0.270 13 L C -0.195 176.625 176.870 -0.083 0.000 0.972 13 L CA -0.697 54.098 54.840 -0.076 0.000 0.831 13 L CB 1.848 43.873 42.059 -0.057 0.000 1.273 13 L HN 0.837 nan 8.230 nan 0.000 0.405 14 R N 5.572 126.047 120.500 -0.041 0.000 2.538 14 R HA 0.470 4.809 4.340 -0.001 0.000 0.292 14 R C -0.177 176.173 176.300 0.082 0.000 1.008 14 R CA -0.687 55.392 56.100 -0.035 0.000 0.896 14 R CB 1.842 32.021 30.300 -0.203 0.000 1.187 14 R HN 0.726 nan 8.270 nan 0.000 0.440 15 L N 1.227 122.485 121.223 0.059 0.000 2.592 15 L HA 0.187 4.526 4.340 -0.001 0.000 0.227 15 L C 0.473 177.395 176.870 0.088 0.000 1.127 15 L CA 0.410 55.292 54.840 0.070 0.000 0.884 15 L CB -0.102 41.982 42.059 0.041 0.000 1.065 15 L HN 0.351 nan 8.230 nan 0.000 0.457 16 K N 0.744 121.213 120.400 0.116 0.000 2.318 16 K HA 0.450 4.769 4.320 -0.001 0.000 0.249 16 K C -0.271 176.450 176.600 0.202 0.000 0.942 16 K CA -0.593 55.765 56.287 0.119 0.000 0.808 16 K CB 1.489 34.042 32.500 0.088 0.000 1.189 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 4.901 125.564 120.570 0.154 0.000 2.948 17 I HA -0.047 4.122 4.170 -0.001 0.000 0.303 17 I C -0.122 176.157 176.117 0.270 0.000 1.224 17 I CA 0.625 62.021 61.300 0.159 0.000 1.442 17 I CB -0.201 37.832 38.000 0.056 0.000 1.328 17 I HN 0.684 nan 8.210 nan 0.000 0.578 18 Y N 4.083 124.487 120.300 0.175 0.000 2.677 18 Y HA 0.645 5.194 4.550 -0.001 0.000 0.334 18 Y C -1.239 174.757 175.900 0.161 0.000 1.154 18 Y CA -1.586 56.603 58.100 0.148 0.000 1.070 18 Y CB 0.969 39.480 38.460 0.084 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.475 19 K N 2.020 122.506 120.400 0.143 0.000 2.182 19 K HA 0.236 4.555 4.320 -0.001 0.000 0.262 19 K C -0.987 175.646 176.600 0.056 0.000 0.957 19 K CA -0.844 55.403 56.287 -0.066 0.000 0.842 19 K CB 1.413 33.839 32.500 -0.124 0.000 1.099 19 K HN 0.860 nan 8.250 nan 0.000 0.438 20 D N 0.520 120.884 120.400 -0.061 0.000 2.398 20 D HA -0.077 4.563 4.640 -0.001 0.000 0.264 20 D C 1.212 177.524 176.300 0.020 0.000 1.263 20 D CA -0.121 53.924 54.000 0.074 0.000 1.037 20 D CB 0.024 40.862 40.800 0.063 0.000 1.101 20 D HN 0.569 nan 8.370 nan 0.000 0.551 21 T N -2.888 111.691 114.554 0.041 0.000 2.803 21 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 21 T C 1.135 175.786 174.700 -0.082 0.000 1.052 21 T CA 1.009 63.108 62.100 -0.002 0.000 1.136 21 T CB -0.282 68.602 68.868 0.026 0.000 0.864 21 T HN 0.391 nan 8.240 nan 0.000 0.467 22 E N 0.972 121.074 120.200 -0.164 0.000 2.489 22 E HA 0.237 4.586 4.350 -0.001 0.000 0.193 22 E C 1.624 177.867 176.600 -0.595 0.000 1.057 22 E CA 0.595 56.782 56.400 -0.354 0.000 0.866 22 E CB 0.045 29.475 29.700 -0.450 0.000 0.916 22 E HN 0.779 nan 8.360 nan 0.000 0.500 23 G N 1.009 109.541 108.800 -0.448 0.000 2.141 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G C -0.296 174.322 174.900 -0.471 0.000 0.984 23 G CA -0.088 44.762 45.100 -0.416 0.000 0.660 23 G HN 0.136 nan 8.290 nan 0.000 0.525 24 Y N -0.457 119.721 120.300 -0.203 0.000 2.352 24 Y HA 0.640 5.189 4.550 -0.001 0.000 0.326 24 Y C 0.673 176.400 175.900 -0.289 0.000 1.166 24 Y CA -2.033 55.915 58.100 -0.253 0.000 1.182 24 Y CB 0.493 38.875 38.460 -0.129 0.000 1.216 24 Y HN 0.137 nan 8.280 nan 0.000 0.474 25 Y N 1.549 121.893 120.300 0.072 0.000 2.677 25 Y HA 0.182 4.731 4.550 -0.001 0.000 0.335 25 Y C 0.634 176.442 175.900 -0.152 0.000 1.162 25 Y CA 0.117 58.178 58.100 -0.064 0.000 1.483 25 Y CB -0.264 38.184 38.460 -0.020 0.000 1.209 25 Y HN 0.526 nan 8.280 nan 0.000 0.528 26 T N 4.668 119.100 114.554 -0.205 0.000 2.887 26 T HA 0.755 5.104 4.350 -0.001 0.000 0.292 26 T C -1.064 173.424 174.700 -0.354 0.000 1.087 26 T CA -0.750 61.128 62.100 -0.371 0.000 1.009 26 T CB 2.090 70.535 68.868 -0.705 0.000 1.203 26 T HN 0.499 nan 8.240 nan 0.000 0.518 27 I N -0.640 119.904 120.570 -0.043 0.000 2.984 27 I HA 0.527 4.696 4.170 -0.001 0.000 0.303 27 I C 0.585 176.887 176.117 0.308 0.000 1.381 27 I CA 0.228 61.654 61.300 0.209 0.000 0.988 27 I CB 1.569 39.660 38.000 0.151 0.000 1.307 27 I HN 0.881 nan 8.210 nan 0.000 0.460 28 G N 4.960 113.927 108.800 0.279 0.000 2.565 28 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.295 28 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.295 28 G C -0.046 174.943 174.900 0.147 0.000 1.165 28 G CA 0.452 45.657 45.100 0.176 0.000 0.977 28 G HN 0.727 nan 8.290 nan 0.000 0.546 29 I N 2.611 123.225 120.570 0.073 0.000 2.448 29 I HA 0.487 4.656 4.170 -0.001 0.000 0.284 29 I C 1.377 177.589 176.117 0.159 0.000 1.135 29 I CA 0.629 61.877 61.300 -0.087 0.000 1.207 29 I CB 0.260 37.860 38.000 -0.667 0.000 1.548 29 I HN 1.758 nan 8.210 nan 0.000 0.543 30 G N 2.484 111.452 108.800 0.280 0.000 2.198 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G C 0.158 175.191 174.900 0.222 0.000 1.025 30 G CA 0.043 45.350 45.100 0.346 0.000 0.769 30 G HN 0.746 nan 8.290 nan 0.000 0.507 31 H N -0.343 118.810 119.070 0.138 0.000 3.004 31 H HA 0.500 5.055 4.556 -0.001 0.000 0.267 31 H C 0.744 176.066 175.328 -0.011 0.000 1.165 31 H CA -0.708 55.368 56.048 0.048 0.000 1.450 31 H CB 0.274 30.083 29.762 0.079 0.000 1.488 31 H HN 0.396 nan 8.280 nan 0.000 0.478 32 L N 5.514 126.445 121.223 -0.487 0.000 2.455 32 L HA 0.053 4.393 4.340 -0.001 0.000 0.272 32 L C -0.081 176.594 176.870 -0.325 0.000 1.174 32 L CA 0.463 55.115 54.840 -0.314 0.000 0.869 32 L CB 0.313 42.223 42.059 -0.248 0.000 1.130 32 L HN 0.837 nan 8.230 nan 0.000 0.474 33 L N 3.013 124.175 121.223 -0.103 0.000 2.189 33 L HA 0.254 4.593 4.340 -0.001 0.000 0.199 33 L C 0.843 177.694 176.870 -0.032 0.000 1.074 33 L CA 0.720 55.556 54.840 -0.008 0.000 0.783 33 L CB -0.021 42.075 42.059 0.061 0.000 0.955 33 L HN 0.783 nan 8.230 nan 0.000 0.460 34 T N -1.928 112.613 114.554 -0.021 0.000 2.830 34 T HA 0.231 4.580 4.350 -0.001 0.000 0.322 34 T C -0.451 174.177 174.700 -0.120 0.000 1.501 34 T CA -0.630 61.439 62.100 -0.052 0.000 1.036 34 T CB 1.666 70.547 68.868 0.022 0.000 1.379 34 T HN -0.022 nan 8.240 nan 0.000 0.493 35 K N 0.992 121.241 120.400 -0.251 0.000 2.374 35 K HA 0.215 4.534 4.320 -0.001 0.000 0.196 35 K C 0.790 177.344 176.600 -0.076 0.000 1.023 35 K CA -0.113 55.885 56.287 -0.482 0.000 1.103 35 K CB 0.476 32.538 32.500 -0.731 0.000 0.848 35 K HN 0.484 nan 8.250 nan 0.000 0.528 36 S N 1.572 117.285 115.700 0.022 0.000 2.565 36 S HA 0.146 4.615 4.470 -0.001 0.000 0.276 36 S C -1.795 172.928 174.600 0.204 0.000 1.326 36 S CA -1.339 56.915 58.200 0.091 0.000 1.045 36 S CB 0.867 64.104 63.200 0.062 0.000 0.918 36 S HN -0.106 nan 8.310 nan 0.000 0.505 37 P HA 0.049 nan 4.420 nan 0.000 0.230 37 P C 0.261 177.751 177.300 0.318 0.000 1.158 37 P CA 0.436 63.661 63.100 0.209 0.000 0.769 37 P CB -0.061 31.710 31.700 0.119 0.000 0.807 38 S N 0.086 115.914 115.700 0.212 0.000 2.499 38 S HA 0.157 4.626 4.470 -0.001 0.000 0.275 38 S C 1.048 175.632 174.600 -0.027 0.000 1.257 38 S CA -0.687 57.581 58.200 0.115 0.000 1.050 38 S CB 0.088 63.315 63.200 0.046 0.000 0.937 38 S HN -0.116 nan 8.310 nan 0.000 0.490 39 L N 5.873 127.004 121.223 -0.154 0.000 2.275 39 L HA 0.056 4.395 4.340 -0.001 0.000 0.215 39 L C 1.758 178.459 176.870 -0.282 0.000 1.119 39 L CA 1.685 56.237 54.840 -0.480 0.000 0.790 39 L CB -0.512 41.355 42.059 -0.321 0.000 0.919 39 L HN 0.661 nan 8.230 nan 0.000 0.443 40 N N -0.011 118.606 118.700 -0.137 0.000 2.250 40 N HA -0.021 4.719 4.740 -0.001 0.000 0.181 40 N C 1.837 177.298 175.510 -0.082 0.000 1.017 40 N CA 1.253 54.247 53.050 -0.093 0.000 0.866 40 N CB -0.215 38.243 38.487 -0.049 0.000 0.985 40 N HN 0.479 nan 8.380 nan 0.000 0.429 41 A N 1.132 123.913 122.820 -0.065 0.000 1.972 41 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 41 A C 2.334 179.881 177.584 -0.062 0.000 1.169 41 A CA 1.723 53.736 52.037 -0.040 0.000 0.635 41 A CB -0.550 18.446 19.000 -0.006 0.000 0.810 41 A HN 0.305 nan 8.150 nan 0.000 0.446 42 A N -0.217 122.520 122.820 -0.138 0.000 1.898 42 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 42 A C 2.098 179.608 177.584 -0.122 0.000 1.181 42 A CA 1.735 53.672 52.037 -0.166 0.000 0.620 42 A CB -0.349 18.383 19.000 -0.446 0.000 0.819 42 A HN 0.517 nan 8.150 nan 0.000 0.442 43 K N -0.501 119.820 120.400 -0.133 0.000 2.155 43 K HA -0.049 4.270 4.320 -0.001 0.000 0.203 43 K C 2.388 178.961 176.600 -0.045 0.000 1.052 43 K CA 1.083 57.322 56.287 -0.080 0.000 0.948 43 K CB -0.116 32.337 32.500 -0.078 0.000 0.728 43 K HN 0.441 nan 8.250 nan 0.000 0.448 44 S N 0.964 116.638 115.700 -0.043 0.000 2.345 44 S HA -0.148 4.321 4.470 -0.001 0.000 0.220 44 S C 1.795 176.387 174.600 -0.014 0.000 1.031 44 S CA 1.161 59.346 58.200 -0.025 0.000 0.996 44 S CB -0.063 63.122 63.200 -0.024 0.000 0.882 44 S HN 0.184 nan 8.310 nan 0.000 0.445 45 E N 0.965 121.158 120.200 -0.011 0.000 2.058 45 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 45 E C 2.117 178.727 176.600 0.018 0.000 0.997 45 E CA 1.074 57.478 56.400 0.008 0.000 0.801 45 E CB -0.794 28.915 29.700 0.016 0.000 0.746 45 E HN 0.469 nan 8.360 nan 0.000 0.450 46 L N 1.946 123.176 121.223 0.011 0.000 1.990 46 L HA -0.213 4.126 4.340 -0.001 0.000 0.213 46 L C 1.642 178.512 176.870 0.001 0.000 1.072 46 L CA 2.038 56.887 54.840 0.014 0.000 0.755 46 L CB -0.573 41.490 42.059 0.007 0.000 0.889 46 L HN -0.047 nan 8.230 nan 0.000 0.432 47 D N -0.526 119.871 120.400 -0.005 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 47 D C 2.143 178.440 176.300 -0.005 0.000 0.984 47 D CA 1.412 55.408 54.000 -0.006 0.000 0.834 47 D CB -0.092 40.703 40.800 -0.009 0.000 0.955 47 D HN 0.436 nan 8.370 nan 0.000 0.465 48 K N 0.706 121.105 120.400 -0.002 0.000 2.026 48 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 48 K C 2.001 178.601 176.600 0.000 0.000 1.048 48 K CA 1.361 57.649 56.287 0.001 0.000 0.929 48 K CB -0.059 32.444 32.500 0.004 0.000 0.713 48 K HN 0.018 nan 8.250 nan 0.000 0.439 49 A N 1.000 123.821 122.820 0.001 0.000 1.933 49 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 49 A C 1.936 179.500 177.584 -0.033 0.000 1.175 49 A CA 1.297 53.324 52.037 -0.017 0.000 0.628 49 A CB -0.321 18.662 19.000 -0.030 0.000 0.814 49 A HN 0.340 nan 8.150 nan 0.000 0.444 50 I N -1.604 118.951 120.570 -0.025 0.000 3.228 50 I HA 0.128 4.297 4.170 -0.001 0.000 0.279 50 I C 1.781 177.891 176.117 -0.011 0.000 1.221 50 I CA 1.207 62.495 61.300 -0.020 0.000 1.458 50 I CB -1.284 36.706 38.000 -0.016 0.000 1.105 50 I HN 0.508 nan 8.210 nan 0.000 0.445 51 G N 2.952 111.747 108.800 -0.008 0.000 2.147 51 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.244 51 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.244 51 G C 0.399 175.297 174.900 -0.004 0.000 1.005 51 G CA 0.625 45.722 45.100 -0.005 0.000 0.713 51 G HN 0.596 nan 8.290 nan 0.000 0.515 52 R N -1.995 118.503 120.500 -0.004 0.000 2.752 52 R HA 0.543 4.882 4.340 -0.001 0.000 0.271 52 R C -1.056 175.242 176.300 -0.004 0.000 1.026 52 R CA -0.930 55.168 56.100 -0.003 0.000 0.901 52 R CB 0.314 30.613 30.300 -0.002 0.000 1.243 52 R HN 0.013 nan 8.270 nan 0.000 0.463 53 N N 0.495 119.193 118.700 -0.003 0.000 2.415 53 N HA 0.064 4.803 4.740 -0.001 0.000 0.250 53 N C 0.446 175.954 175.510 -0.003 0.000 1.127 53 N CA 0.136 53.183 53.050 -0.004 0.000 0.945 53 N CB 1.296 39.780 38.487 -0.004 0.000 1.196 53 N HN 0.674 nan 8.380 nan 0.000 0.499 54 T N -0.181 114.370 114.554 -0.004 0.000 3.057 54 T HA 0.061 4.411 4.350 -0.001 0.000 0.254 54 T C 0.845 175.545 174.700 -0.001 0.000 1.094 54 T CA -0.138 61.962 62.100 -0.001 0.000 1.088 54 T CB -0.061 68.808 68.868 0.001 0.000 0.934 54 T HN 0.468 nan 8.240 nan 0.000 0.497 55 N N 1.129 119.826 118.700 -0.006 0.000 2.725 55 N HA -0.174 4.566 4.740 -0.001 0.000 0.249 55 N C 1.012 176.519 175.510 -0.005 0.000 1.103 55 N CA 1.366 54.411 53.050 -0.007 0.000 0.707 55 N CB -1.617 36.868 38.487 -0.003 0.000 1.043 55 N HN 1.079 nan 8.380 nan 0.000 0.553 56 G N -3.039 105.756 108.800 -0.007 0.000 2.189 56 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.267 56 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.267 56 G C -0.014 174.899 174.900 0.022 0.000 0.975 56 G CA 0.562 45.661 45.100 -0.001 0.000 0.644 56 G HN 0.762 nan 8.290 nan 0.000 0.537 57 V N 1.659 121.586 119.914 0.021 0.000 2.604 57 V HA 0.798 4.918 4.120 -0.001 0.000 0.305 57 V C 0.441 176.551 176.094 0.026 0.000 1.043 57 V CA -0.349 61.968 62.300 0.030 0.000 0.888 57 V CB 1.855 33.693 31.823 0.025 0.000 0.995 57 V HN 0.740 nan 8.190 nan 0.000 0.429 58 I N 1.280 121.871 120.570 0.034 0.000 3.042 58 I HA 0.877 5.046 4.170 -0.001 0.000 0.310 58 I C 0.148 176.282 176.117 0.028 0.000 1.117 58 I CA -0.613 60.704 61.300 0.028 0.000 1.003 58 I CB 2.453 40.471 38.000 0.030 0.000 1.228 58 I HN 0.616 nan 8.210 nan 0.000 0.443 59 S N 1.872 117.585 115.700 0.023 0.000 2.652 59 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 59 S C 0.870 175.486 174.600 0.028 0.000 1.243 59 S CA -0.254 57.959 58.200 0.022 0.000 0.999 59 S CB 1.585 64.794 63.200 0.017 0.000 0.973 59 S HN 0.934 nan 8.310 nan 0.000 0.544 60 K N 0.477 120.893 120.400 0.026 0.000 2.063 60 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 60 K C 1.060 177.684 176.600 0.041 0.000 1.048 60 K CA 2.053 58.359 56.287 0.031 0.000 0.928 60 K CB -0.445 32.069 32.500 0.023 0.000 0.713 60 K HN 0.677 nan 8.250 nan 0.000 0.442 61 D N 0.692 121.112 120.400 0.032 0.000 2.117 61 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 61 D C 1.710 178.034 176.300 0.040 0.000 0.987 61 D CA 1.232 55.251 54.000 0.033 0.000 0.829 61 D CB -0.083 40.729 40.800 0.020 0.000 0.961 61 D HN 0.381 nan 8.370 nan 0.000 0.460 62 E N 0.279 120.499 120.200 0.032 0.000 2.106 62 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 62 E C 2.067 178.691 176.600 0.041 0.000 0.984 62 E CA 0.889 57.304 56.400 0.026 0.000 0.806 62 E CB -0.007 29.703 29.700 0.017 0.000 0.750 62 E HN 0.196 nan 8.360 nan 0.000 0.458 63 A N 1.152 124.006 122.820 0.055 0.000 1.902 63 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 63 A C 1.872 179.540 177.584 0.141 0.000 1.181 63 A CA 1.509 53.594 52.037 0.080 0.000 0.623 63 A CB -0.340 18.701 19.000 0.069 0.000 0.818 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.711 119.576 120.200 0.146 0.000 2.152 64 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 64 E C 2.029 178.751 176.600 0.203 0.000 0.983 64 E CA 1.114 57.649 56.400 0.224 0.000 0.818 64 E CB -0.049 29.748 29.700 0.161 0.000 0.758 64 E HN 0.669 nan 8.360 nan 0.000 0.467 65 K N 1.044 121.516 120.400 0.120 0.000 2.057 65 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 65 K C 2.016 178.683 176.600 0.112 0.000 1.050 65 K CA 0.774 57.116 56.287 0.092 0.000 0.935 65 K CB 0.014 32.541 32.500 0.045 0.000 0.715 65 K HN 0.061 nan 8.250 nan 0.000 0.439 66 L N 0.304 121.582 121.223 0.091 0.000 2.042 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 66 L C 2.455 179.488 176.870 0.273 0.000 1.076 66 L CA 1.001 55.871 54.840 0.050 0.000 0.749 66 L CB -0.550 41.421 42.059 -0.147 0.000 0.893 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.510 121.564 119.950 0.174 0.000 2.102 67 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 67 F C 2.451 178.434 175.800 0.306 0.000 1.105 67 F CA 1.414 59.582 58.000 0.280 0.000 1.239 67 F CB -0.650 38.503 39.000 0.254 0.000 0.991 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.661 119.521 118.700 0.266 0.000 2.061 68 N HA -0.225 4.515 4.740 -0.001 0.000 0.193 68 N C 1.841 177.444 175.510 0.154 0.000 1.030 68 N CA 1.848 55.013 53.050 0.192 0.000 0.856 68 N CB -0.665 37.892 38.487 0.116 0.000 1.023 68 N HN 0.508 nan 8.380 nan 0.000 0.424 69 Q N 0.199 120.087 119.800 0.146 0.000 2.124 69 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.130 177.208 176.000 0.130 0.000 0.977 69 Q CA 1.171 57.042 55.803 0.113 0.000 0.850 69 Q CB -0.029 28.762 28.738 0.088 0.000 0.901 69 Q HN 0.345 nan 8.270 nan 0.000 0.429 70 D N -0.185 120.341 120.400 0.209 0.000 2.144 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 70 D C 1.933 178.369 176.300 0.227 0.000 0.978 70 D CA 0.797 54.930 54.000 0.221 0.000 0.833 70 D CB -0.014 40.986 40.800 0.335 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 0.879 120.899 119.914 0.177 0.000 2.379 71 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 71 V C 2.089 178.176 176.094 -0.013 0.000 1.044 71 V CA 1.666 63.959 62.300 -0.011 0.000 1.036 71 V CB -0.430 31.050 31.823 -0.573 0.000 0.664 71 V HN 0.086 nan 8.190 nan 0.000 0.453 72 D N 0.560 120.972 120.400 0.020 0.000 2.104 72 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 72 D C 2.119 178.427 176.300 0.014 0.000 0.994 72 D CA 1.750 55.766 54.000 0.027 0.000 0.830 72 D CB -0.167 40.663 40.800 0.050 0.000 0.959 72 D HN 0.363 nan 8.370 nan 0.000 0.452 73 A N 0.312 123.150 122.820 0.028 0.000 1.933 73 A HA 0.045 4.364 4.320 -0.001 0.000 0.218 73 A C 2.351 179.932 177.584 -0.004 0.000 1.175 73 A CA 2.201 54.244 52.037 0.010 0.000 0.628 73 A CB -1.039 17.971 19.000 0.016 0.000 0.814 73 A HN 0.336 nan 8.150 nan 0.000 0.444 74 A N -0.386 122.445 122.820 0.019 0.000 1.858 74 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 74 A C 2.239 179.803 177.584 -0.032 0.000 1.190 74 A CA 1.906 53.955 52.037 0.020 0.000 0.617 74 A CB -1.149 17.920 19.000 0.115 0.000 0.827 74 A HN 0.418 nan 8.150 nan 0.000 0.443 75 V N 0.053 119.938 119.914 -0.047 0.000 2.252 75 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 75 V C 2.652 178.654 176.094 -0.153 0.000 1.056 75 V CA 2.486 64.713 62.300 -0.122 0.000 1.022 75 V CB -0.891 30.882 31.823 -0.083 0.000 0.641 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 R N -0.046 120.401 120.500 -0.087 0.000 2.127 76 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 76 R C 2.428 178.682 176.300 -0.077 0.000 1.134 76 R CA 1.383 57.438 56.100 -0.075 0.000 0.975 76 R CB -0.763 29.512 30.300 -0.040 0.000 0.865 76 R HN 0.635 nan 8.270 nan 0.000 0.447 77 G N 0.902 109.661 108.800 -0.068 0.000 2.402 77 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 77 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 77 G C 1.421 176.274 174.900 -0.078 0.000 1.162 77 G CA 0.440 45.504 45.100 -0.059 0.000 0.777 77 G HN 0.165 nan 8.290 nan 0.000 0.539 78 I N 0.522 121.020 120.570 -0.120 0.000 2.208 78 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 78 I C 2.519 178.538 176.117 -0.164 0.000 1.097 78 I CA 0.848 62.057 61.300 -0.152 0.000 1.363 78 I CB -0.128 37.701 38.000 -0.284 0.000 1.051 78 I HN 0.127 nan 8.210 nan 0.000 0.413 79 L N -0.248 120.857 121.223 -0.198 0.000 2.376 79 L HA -0.086 4.253 4.340 -0.001 0.000 0.219 79 L C 2.353 179.178 176.870 -0.074 0.000 1.133 79 L CA 0.810 55.562 54.840 -0.147 0.000 0.816 79 L CB -0.453 41.517 42.059 -0.148 0.000 0.933 79 L HN 0.154 nan 8.230 nan 0.000 0.449 80 R N -0.524 119.938 120.500 -0.063 0.000 2.290 80 R HA 0.084 4.424 4.340 -0.001 0.000 0.197 80 R C 0.586 176.869 176.300 -0.028 0.000 0.913 80 R CA -0.144 55.933 56.100 -0.038 0.000 1.040 80 R CB 0.192 30.472 30.300 -0.035 0.000 0.992 80 R HN 0.213 nan 8.270 nan 0.000 0.500 81 N N 0.670 119.351 118.700 -0.032 0.000 2.419 81 N HA 0.074 4.813 4.740 -0.001 0.000 0.264 81 N C 0.439 175.944 175.510 -0.008 0.000 1.031 81 N CA 0.109 53.147 53.050 -0.019 0.000 0.951 81 N CB 1.767 40.242 38.487 -0.020 0.000 1.101 81 N HN 0.028 nan 8.380 nan 0.000 0.488 82 A N 4.339 127.157 122.820 -0.002 0.000 2.019 82 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 82 A C 1.870 179.461 177.584 0.010 0.000 1.164 82 A CA 1.426 53.465 52.037 0.004 0.000 0.644 82 A CB 0.004 19.006 19.000 0.003 0.000 0.805 82 A HN 0.690 nan 8.150 nan 0.000 0.449 83 K N -0.712 119.695 120.400 0.011 0.000 2.262 83 K HA 0.288 4.607 4.320 -0.001 0.000 0.200 83 K C 1.603 178.219 176.600 0.027 0.000 1.049 83 K CA 0.507 56.804 56.287 0.018 0.000 0.979 83 K CB -0.075 32.436 32.500 0.018 0.000 0.773 83 K HN 0.458 nan 8.250 nan 0.000 0.474 84 L N 0.052 121.289 121.223 0.024 0.000 2.202 84 L HA 0.056 4.395 4.340 -0.001 0.000 0.205 84 L C 2.267 179.179 176.870 0.071 0.000 1.083 84 L CA 0.587 55.452 54.840 0.041 0.000 0.790 84 L CB -0.207 41.862 42.059 0.018 0.000 0.942 84 L HN 0.091 nan 8.230 nan 0.000 0.452 85 K N 0.748 121.173 120.400 0.043 0.000 2.044 85 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 85 K C -0.564 176.104 176.600 0.113 0.000 1.049 85 K CA 1.851 58.175 56.287 0.061 0.000 0.927 85 K CB -0.744 31.770 32.500 0.022 0.000 0.713 85 K HN 0.161 nan 8.250 nan 0.000 0.443 86 P HA -0.126 nan 4.420 nan 0.000 0.217 86 P C 1.469 178.822 177.300 0.088 0.000 1.150 86 P CA 1.031 64.174 63.100 0.071 0.000 0.832 86 P CB -0.023 31.703 31.700 0.043 0.000 0.787 87 V N -0.936 119.035 119.914 0.096 0.000 2.237 87 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 87 V C 2.442 178.626 176.094 0.150 0.000 1.046 87 V CA 1.905 64.268 62.300 0.104 0.000 1.007 87 V CB -1.659 30.217 31.823 0.089 0.000 0.638 87 V HN -0.011 nan 8.190 nan 0.000 0.445 88 Y N 1.479 121.811 120.300 0.053 0.000 2.114 88 Y HA -0.308 4.240 4.550 -0.003 0.000 0.282 88 Y C 2.462 178.394 175.900 0.052 0.000 1.165 88 Y CA 2.231 60.366 58.100 0.057 0.000 1.148 88 Y CB -0.372 38.113 38.460 0.041 0.000 0.972 88 Y HN 0.320 nan 8.280 nan 0.000 0.504 89 D N -0.846 119.693 120.400 0.232 0.000 2.182 89 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 89 D C 2.321 178.652 176.300 0.051 0.000 0.986 89 D CA 1.626 55.704 54.000 0.129 0.000 0.847 89 D CB -0.451 40.419 40.800 0.117 0.000 0.942 89 D HN 0.501 nan 8.370 nan 0.000 0.467 90 S N -0.703 115.030 115.700 0.056 0.000 2.527 90 S HA 0.041 4.510 4.470 -0.001 0.000 0.222 90 S C 1.014 175.648 174.600 0.057 0.000 0.985 90 S CA -0.174 58.057 58.200 0.052 0.000 0.921 90 S CB -0.046 63.188 63.200 0.058 0.000 0.772 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.425 123.655 121.223 0.010 0.000 2.421 91 L HA 0.423 4.763 4.340 -0.001 0.000 0.263 91 L C 0.344 177.173 176.870 -0.069 0.000 1.122 91 L CA -0.919 53.925 54.840 0.006 0.000 0.804 91 L CB 0.682 42.712 42.059 -0.049 0.000 1.150 91 L HN 0.338 nan 8.230 nan 0.000 0.457 92 D N 0.381 120.740 120.400 -0.067 0.000 2.414 92 D HA 0.247 4.886 4.640 -0.001 0.000 0.251 92 D C 0.928 177.128 176.300 -0.168 0.000 1.252 92 D CA -0.038 53.900 54.000 -0.103 0.000 0.999 92 D CB 0.842 41.580 40.800 -0.104 0.000 1.093 92 D HN 0.536 nan 8.370 nan 0.000 0.515 93 A N 0.038 122.775 122.820 -0.139 0.000 1.908 93 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 93 A C 2.171 179.642 177.584 -0.189 0.000 1.181 93 A CA 1.749 53.710 52.037 -0.126 0.000 0.627 93 A CB -1.131 17.846 19.000 -0.038 0.000 0.818 93 A HN 0.433 nan 8.150 nan 0.000 0.445 94 V N 0.001 119.730 119.914 -0.309 0.000 2.270 94 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 94 V C 2.587 178.345 176.094 -0.559 0.000 1.043 94 V CA 2.199 64.138 62.300 -0.600 0.000 1.014 94 V CB -0.895 30.430 31.823 -0.829 0.000 0.645 94 V HN 0.533 nan 8.190 nan 0.000 0.447 95 R N -0.152 120.095 120.500 -0.422 0.000 2.120 95 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 95 R C 2.518 178.680 176.300 -0.231 0.000 1.123 95 R CA 1.318 57.219 56.100 -0.331 0.000 0.975 95 R CB -0.392 29.804 30.300 -0.174 0.000 0.866 95 R HN 0.470 nan 8.270 nan 0.000 0.446 96 R N 0.492 120.842 120.500 -0.250 0.000 2.091 96 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 96 R C 2.365 178.604 176.300 -0.103 0.000 1.136 96 R CA 1.528 57.456 56.100 -0.286 0.000 0.959 96 R CB -0.389 29.593 30.300 -0.530 0.000 0.856 96 R HN 0.228 nan 8.270 nan 0.000 0.437 97 A N 1.017 123.752 122.820 -0.141 0.000 1.933 97 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 97 A C 2.350 179.854 177.584 -0.135 0.000 1.175 97 A CA 1.672 53.671 52.037 -0.063 0.000 0.628 97 A CB -0.649 18.382 19.000 0.052 0.000 0.814 97 A HN 0.416 nan 8.150 nan 0.000 0.444 98 A N -0.646 121.966 122.820 -0.347 0.000 1.933 98 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 98 A C 2.131 179.545 177.584 -0.283 0.000 1.175 98 A CA 1.752 53.457 52.037 -0.553 0.000 0.628 98 A CB -0.538 17.643 19.000 -1.366 0.000 0.814 98 A HN 0.658 nan 8.150 nan 0.000 0.444 99 L N -0.313 120.904 121.223 -0.010 0.000 2.156 99 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 99 L C 2.146 179.100 176.870 0.140 0.000 1.095 99 L CA 1.312 56.303 54.840 0.253 0.000 0.770 99 L CB -0.280 41.994 42.059 0.358 0.000 0.914 99 L HN 0.424 nan 8.230 nan 0.000 0.439 100 I N -0.350 120.292 120.570 0.121 0.000 2.226 100 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 100 I C 2.336 178.507 176.117 0.089 0.000 1.100 100 I CA 1.246 62.608 61.300 0.102 0.000 1.374 100 I CB -0.606 37.443 38.000 0.080 0.000 1.057 100 I HN 0.430 nan 8.210 nan 0.000 0.413 101 N N 1.564 120.292 118.700 0.047 0.000 2.043 101 N HA -0.210 4.530 4.740 -0.001 0.000 0.193 101 N C 1.970 177.559 175.510 0.132 0.000 1.037 101 N CA 1.861 54.955 53.050 0.072 0.000 0.851 101 N CB -0.150 38.366 38.487 0.048 0.000 1.027 101 N HN 0.264 nan 8.380 nan 0.000 0.422 102 M N 0.027 119.663 119.600 0.061 0.000 2.149 102 M HA -0.140 4.340 4.480 -0.001 0.000 0.261 102 M C 2.170 178.438 176.300 -0.053 0.000 1.064 102 M CA 1.071 56.324 55.300 -0.077 0.000 1.102 102 M CB -0.088 32.353 32.600 -0.265 0.000 1.369 102 M HN -0.027 nan 8.290 nan 0.000 0.408 103 V N -0.315 119.607 119.914 0.014 0.000 2.427 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 103 V C 2.064 178.207 176.094 0.081 0.000 1.051 103 V CA 1.747 64.059 62.300 0.021 0.000 1.048 103 V CB -0.778 31.061 31.823 0.025 0.000 0.666 103 V HN 0.392 nan 8.190 nan 0.000 0.456 104 F N 0.650 120.599 119.950 -0.002 0.000 2.171 104 F HA -0.214 4.312 4.527 -0.002 0.000 0.300 104 F C 2.513 178.337 175.800 0.041 0.000 1.090 104 F CA 2.296 60.314 58.000 0.030 0.000 1.293 104 F CB -0.135 38.900 39.000 0.059 0.000 1.013 104 F HN 0.121 nan 8.300 nan 0.000 0.486 105 Q N -0.091 119.893 119.800 0.307 0.000 2.096 105 Q HA -0.132 4.207 4.340 -0.001 0.000 0.197 105 Q C 1.918 177.971 176.000 0.089 0.000 0.964 105 Q CA 1.724 57.664 55.803 0.228 0.000 0.838 105 Q CB -0.004 28.893 28.738 0.265 0.000 0.906 105 Q HN 0.630 nan 8.270 nan 0.000 0.444 106 M N -2.507 117.105 119.600 0.019 0.000 2.300 106 M HA 0.385 4.865 4.480 -0.001 0.000 0.313 106 M C 0.288 176.572 176.300 -0.026 0.000 0.988 106 M CA 0.475 55.770 55.300 -0.009 0.000 1.012 106 M CB 1.469 34.030 32.600 -0.064 0.000 1.586 106 M HN 0.083 nan 8.290 nan 0.000 0.562 107 G N 2.149 110.925 108.800 -0.041 0.000 2.755 107 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G C -0.009 174.869 174.900 -0.037 0.000 1.427 107 G CA 0.148 45.221 45.100 -0.046 0.000 0.873 107 G HN 0.634 nan 8.290 nan 0.000 0.580 108 E N -0.285 119.896 120.200 -0.033 0.000 2.118 108 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 108 E C 2.450 179.044 176.600 -0.010 0.000 0.992 108 E CA 2.076 58.461 56.400 -0.025 0.000 0.804 108 E CB -0.227 29.457 29.700 -0.027 0.000 0.741 108 E HN 0.642 nan 8.360 nan 0.000 0.458 109 T N -0.111 114.440 114.554 -0.005 0.000 2.708 109 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 109 T C 1.731 176.453 174.700 0.038 0.000 1.037 109 T CA 1.289 63.396 62.100 0.011 0.000 1.146 109 T CB -0.651 68.220 68.868 0.004 0.000 0.865 109 T HN 0.412 nan 8.240 nan 0.000 0.435 110 G N 1.040 109.864 108.800 0.041 0.000 2.421 110 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 110 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 110 G C 1.716 176.709 174.900 0.155 0.000 1.171 110 G CA 0.932 46.090 45.100 0.096 0.000 0.775 110 G HN 0.433 nan 8.290 nan 0.000 0.543 111 V N 1.620 121.537 119.914 0.003 0.000 2.358 111 V HA -0.095 4.024 4.120 -0.001 0.000 0.246 111 V C 3.329 179.461 176.094 0.063 0.000 1.047 111 V CA 1.870 64.109 62.300 -0.102 0.000 1.035 111 V CB -0.875 30.834 31.823 -0.191 0.000 0.658 111 V HN 0.467 nan 8.190 nan 0.000 0.452 112 A N 0.575 123.426 122.820 0.052 0.000 2.076 112 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 112 A C 2.255 179.897 177.584 0.097 0.000 1.160 112 A CA 1.798 53.870 52.037 0.059 0.000 0.653 112 A CB -0.936 18.083 19.000 0.031 0.000 0.801 112 A HN 0.574 nan 8.150 nan 0.000 0.455 113 G N -2.111 106.777 108.800 0.146 0.000 2.744 113 G HA2 0.127 4.086 3.960 -0.001 0.000 0.211 113 G HA3 0.127 4.086 3.960 -0.001 0.000 0.211 113 G C 0.373 175.343 174.900 0.116 0.000 1.143 113 G CA -0.062 45.103 45.100 0.109 0.000 0.788 113 G HN 0.364 nan 8.290 nan 0.000 0.534 114 F N 2.485 122.411 119.950 -0.040 0.000 2.783 114 F HA 0.203 4.728 4.527 -0.003 0.000 0.338 114 F C 2.060 177.836 175.800 -0.040 0.000 1.178 114 F CA -0.483 57.492 58.000 -0.041 0.000 1.343 114 F CB -0.815 38.143 39.000 -0.069 0.000 1.496 114 F HN -0.061 nan 8.300 nan 0.000 0.583 115 T N -0.378 114.220 114.554 0.073 0.000 2.594 115 T HA -0.322 4.027 4.350 -0.001 0.000 0.266 115 T C 2.016 176.729 174.700 0.022 0.000 1.070 115 T CA 2.124 64.244 62.100 0.034 0.000 1.166 115 T CB -0.124 68.746 68.868 0.005 0.000 0.862 115 T HN 0.360 nan 8.240 nan 0.000 0.436 116 N N 0.883 119.588 118.700 0.008 0.000 2.106 116 N HA -0.025 4.714 4.740 -0.001 0.000 0.188 116 N C 2.262 177.775 175.510 0.006 0.000 1.029 116 N CA 1.246 54.295 53.050 -0.002 0.000 0.848 116 N CB -0.652 37.825 38.487 -0.016 0.000 1.007 116 N HN 0.330 nan 8.380 nan 0.000 0.423 117 S N 1.563 117.287 115.700 0.040 0.000 2.368 117 S HA 0.000 4.469 4.470 -0.001 0.000 0.225 117 S C 2.196 176.781 174.600 -0.024 0.000 1.030 117 S CA 0.664 58.883 58.200 0.031 0.000 0.999 117 S CB -0.358 62.914 63.200 0.119 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 L N 1.064 122.287 121.223 -0.000 0.000 2.012 118 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 118 L C 2.791 179.643 176.870 -0.031 0.000 1.073 118 L CA 1.473 56.299 54.840 -0.024 0.000 0.748 118 L CB -0.480 41.584 42.059 0.010 0.000 0.891 118 L HN 0.266 nan 8.230 nan 0.000 0.431 119 R N 0.226 120.712 120.500 -0.024 0.000 2.096 119 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 119 R C 2.288 178.549 176.300 -0.066 0.000 1.127 119 R CA 1.542 57.620 56.100 -0.037 0.000 0.968 119 R CB -0.126 30.157 30.300 -0.030 0.000 0.861 119 R HN 0.305 nan 8.270 nan 0.000 0.440 120 M N 0.218 119.776 119.600 -0.070 0.000 2.200 120 M HA -0.116 4.363 4.480 -0.001 0.000 0.265 120 M C 2.134 178.340 176.300 -0.157 0.000 1.066 120 M CA 1.350 56.586 55.300 -0.107 0.000 1.127 120 M CB -0.105 32.448 32.600 -0.078 0.000 1.379 120 M HN 0.144 nan 8.290 nan 0.000 0.420 121 L N -0.198 120.964 121.223 -0.101 0.000 2.017 121 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 121 L C 2.695 179.514 176.870 -0.086 0.000 1.073 121 L CA 1.512 56.328 54.840 -0.040 0.000 0.745 121 L CB -0.748 41.296 42.059 -0.025 0.000 0.894 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N 0.021 119.784 119.800 -0.062 0.000 2.181 122 Q HA -0.254 4.085 4.340 -0.001 0.000 0.205 122 Q C 2.005 177.936 176.000 -0.114 0.000 0.980 122 Q CA 1.520 57.294 55.803 -0.047 0.000 0.862 122 Q CB 0.070 28.795 28.738 -0.021 0.000 0.905 122 Q HN 0.563 nan 8.270 nan 0.000 0.429 123 Q N -0.216 119.478 119.800 -0.177 0.000 2.451 123 Q HA 0.009 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.345 175.422 176.000 -0.389 0.000 0.947 123 Q CA 0.331 56.003 55.803 -0.219 0.000 0.937 123 Q CB 0.424 29.055 28.738 -0.179 0.000 1.025 123 Q HN 0.231 nan 8.270 nan 0.000 0.511 124 K N 0.269 120.261 120.400 -0.679 0.000 3.192 124 K HA -0.192 4.128 4.320 -0.001 0.000 0.278 124 K C -0.643 175.116 176.600 -1.402 0.000 1.164 124 K CA 0.503 55.923 56.287 -1.446 0.000 0.816 124 K CB -1.391 30.595 32.500 -0.856 0.000 1.256 124 K HN 0.222 nan 8.250 nan 0.000 0.497 125 R N 0.442 120.437 120.500 -0.843 0.000 2.825 125 R HA 0.115 4.455 4.340 -0.001 0.000 0.261 125 R C 0.694 176.828 176.300 -0.276 0.000 1.341 125 R CA -0.344 55.473 56.100 -0.472 0.000 1.353 125 R CB -0.146 30.005 30.300 -0.249 0.000 1.191 125 R HN 0.280 nan 8.270 nan 0.000 0.590 126 W N 0.801 122.101 121.300 -0.001 0.000 2.355 126 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 126 W C 1.166 177.697 176.519 0.019 0.000 1.206 126 W CA 0.330 57.683 57.345 0.014 0.000 1.284 126 W CB -0.024 29.454 29.460 0.029 0.000 1.145 126 W HN 0.397 nan 8.180 nan 0.000 0.502 127 D N 0.435 120.967 120.400 0.220 0.000 2.097 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 127 D C 1.852 178.200 176.300 0.080 0.000 0.984 127 D CA 1.716 55.794 54.000 0.130 0.000 0.826 127 D CB -0.553 40.301 40.800 0.089 0.000 0.973 127 D HN 0.309 nan 8.370 nan 0.000 0.460 128 E N 0.705 120.930 120.200 0.040 0.000 2.106 128 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 128 E C 2.090 178.705 176.600 0.025 0.000 0.984 128 E CA 0.962 57.371 56.400 0.014 0.000 0.806 128 E CB -0.127 29.562 29.700 -0.019 0.000 0.750 128 E HN 0.207 nan 8.360 nan 0.000 0.458 129 A N 1.797 124.642 122.820 0.041 0.000 1.933 129 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 129 A C 2.443 180.074 177.584 0.079 0.000 1.175 129 A CA 1.640 53.704 52.037 0.044 0.000 0.628 129 A CB -0.647 18.385 19.000 0.054 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.690 122.200 122.820 0.117 0.000 1.930 130 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 130 A C 2.231 179.852 177.584 0.060 0.000 1.175 130 A CA 1.663 53.776 52.037 0.128 0.000 0.627 130 A CB -0.824 18.263 19.000 0.145 0.000 0.815 130 A HN 0.344 nan 8.150 nan 0.000 0.443 131 V N 1.110 121.045 119.914 0.034 0.000 2.261 131 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 131 V C 2.534 178.619 176.094 -0.015 0.000 1.047 131 V CA 2.177 64.472 62.300 -0.009 0.000 1.015 131 V CB -0.860 30.960 31.823 -0.005 0.000 0.642 131 V HN 0.766 nan 8.190 nan 0.000 0.446 132 N N 0.109 118.819 118.700 0.017 0.000 2.166 132 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 132 N C 1.889 177.450 175.510 0.085 0.000 1.019 132 N CA 1.390 54.457 53.050 0.029 0.000 0.856 132 N CB -0.080 38.424 38.487 0.028 0.000 0.993 132 N HN 0.433 nan 8.380 nan 0.000 0.426 133 L N 0.810 122.122 121.223 0.148 0.000 2.131 133 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 133 L C 2.504 179.563 176.870 0.314 0.000 1.092 133 L CA 1.068 56.111 54.840 0.338 0.000 0.759 133 L CB -0.348 41.958 42.059 0.411 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.500 122.311 122.820 -0.015 0.000 2.121 134 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 134 A C 1.304 178.723 177.584 -0.276 0.000 1.154 134 A CA 0.822 52.564 52.037 -0.492 0.000 0.679 134 A CB -0.260 18.242 19.000 -0.831 0.000 0.795 134 A HN 0.266 nan 8.150 nan 0.000 0.458 135 K N 1.774 122.142 120.400 -0.053 0.000 2.333 135 K HA 0.258 4.577 4.320 -0.001 0.000 0.241 135 K C -0.699 175.940 176.600 0.064 0.000 1.193 135 K CA 0.194 56.483 56.287 0.003 0.000 1.142 135 K CB -0.085 32.406 32.500 -0.014 0.000 1.731 135 K HN 0.503 nan 8.250 nan 0.000 0.344 136 S N -1.014 114.785 115.700 0.165 0.000 2.565 136 S HA 0.275 4.745 4.470 -0.001 0.000 0.269 136 S C 0.526 175.288 174.600 0.269 0.000 1.153 136 S CA -1.174 57.147 58.200 0.201 0.000 0.835 136 S CB 2.004 65.458 63.200 0.425 0.000 1.122 136 S HN 0.507 nan 8.310 nan 0.000 0.462 137 R N -0.067 120.567 120.500 0.222 0.000 2.091 137 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 137 R C 1.861 178.349 176.300 0.313 0.000 1.136 137 R CA 2.059 58.288 56.100 0.216 0.000 0.959 137 R CB -0.511 29.892 30.300 0.171 0.000 0.856 137 R HN 0.784 nan 8.270 nan 0.000 0.437 138 W N 0.769 122.201 121.300 0.219 0.000 2.290 138 W HA -0.343 4.317 4.660 0.000 0.000 0.323 138 W C 1.929 178.579 176.519 0.219 0.000 1.260 138 W CA 2.171 59.660 57.345 0.241 0.000 1.266 138 W CB -1.066 28.612 29.460 0.363 0.000 1.149 138 W HN 0.245 nan 8.180 nan 0.000 0.482 139 Y N 1.464 121.813 120.300 0.082 0.000 2.242 139 Y HA -0.200 4.349 4.550 -0.001 0.000 0.291 139 Y C 2.176 178.003 175.900 -0.122 0.000 1.137 139 Y CA 2.663 60.615 58.100 -0.246 0.000 1.181 139 Y CB -0.960 37.462 38.460 -0.063 0.000 0.989 139 Y HN 0.045 nan 8.280 nan 0.000 0.527 140 N N -0.485 118.283 118.700 0.113 0.000 2.188 140 N HA -0.184 4.555 4.740 -0.001 0.000 0.184 140 N C 1.707 177.178 175.510 -0.066 0.000 1.018 140 N CA 1.484 54.544 53.050 0.017 0.000 0.858 140 N CB -0.097 38.453 38.487 0.105 0.000 0.989 140 N HN 0.353 nan 8.380 nan 0.000 0.426 141 Q N -0.357 119.430 119.800 -0.021 0.000 2.049 141 Q HA 0.019 4.358 4.340 -0.001 0.000 0.198 141 Q C 0.573 176.522 176.000 -0.085 0.000 0.971 141 Q CA 1.240 57.030 55.803 -0.022 0.000 0.833 141 Q CB -0.360 28.410 28.738 0.054 0.000 0.896 141 Q HN 0.450 nan 8.270 nan 0.000 0.434 142 T N -1.490 112.970 114.554 -0.158 0.000 3.401 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.341 142 T C -2.285 172.184 174.700 -0.384 0.000 1.674 142 T CA -1.605 60.375 62.100 -0.200 0.000 1.600 142 T CB 1.319 70.126 68.868 -0.102 0.000 0.974 142 T HN -0.082 nan 8.240 nan 0.000 0.672 143 P HA -0.098 nan 4.420 nan 0.000 0.216 143 P C 1.227 178.257 177.300 -0.450 0.000 1.153 143 P CA 1.100 63.813 63.100 -0.644 0.000 0.848 143 P CB 0.228 31.581 31.700 -0.579 0.000 0.787 144 N N -0.080 118.452 118.700 -0.280 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 144 N C 2.029 177.427 175.510 -0.186 0.000 1.023 144 N CA 0.978 53.908 53.050 -0.201 0.000 0.852 144 N CB -0.722 37.679 38.487 -0.143 0.000 0.998 144 N HN 0.220 nan 8.380 nan 0.000 0.424 145 R N 1.050 121.450 120.500 -0.166 0.000 2.075 145 R HA 0.020 4.359 4.340 -0.001 0.000 0.232 145 R C 2.053 178.274 176.300 -0.132 0.000 1.126 145 R CA 1.374 57.419 56.100 -0.092 0.000 0.963 145 R CB -0.252 30.052 30.300 0.006 0.000 0.858 145 R HN 0.123 nan 8.270 nan 0.000 0.435 146 A N 1.473 124.055 122.820 -0.397 0.000 1.883 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 146 A C 2.050 179.498 177.584 -0.226 0.000 1.186 146 A CA 1.840 53.450 52.037 -0.711 0.000 0.624 146 A CB -0.472 17.684 19.000 -1.407 0.000 0.822 146 A HN 0.409 nan 8.150 nan 0.000 0.444 147 K N -0.779 119.541 120.400 -0.132 0.000 2.103 147 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 147 K C 2.363 178.956 176.600 -0.012 0.000 1.048 147 K CA 1.537 57.827 56.287 0.004 0.000 0.930 147 K CB -0.196 32.288 32.500 -0.026 0.000 0.716 147 K HN 0.415 nan 8.250 nan 0.000 0.444 148 R N 0.310 120.759 120.500 -0.085 0.000 2.073 148 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 148 R C 2.332 178.653 176.300 0.035 0.000 1.134 148 R CA 1.357 57.364 56.100 -0.155 0.000 0.952 148 R CB -0.465 29.572 30.300 -0.438 0.000 0.850 148 R HN 0.025 nan 8.270 nan 0.000 0.433 149 V N 1.389 121.392 119.914 0.147 0.000 2.343 149 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 149 V C 2.273 178.492 176.094 0.208 0.000 1.051 149 V CA 1.671 64.103 62.300 0.220 0.000 1.036 149 V CB -0.368 31.703 31.823 0.413 0.000 0.654 149 V HN 0.259 nan 8.190 nan 0.000 0.451 150 I N -0.055 120.695 120.570 0.300 0.000 2.226 150 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 150 I C 2.509 178.759 176.117 0.222 0.000 1.100 150 I CA 1.822 63.333 61.300 0.352 0.000 1.374 150 I CB -0.559 37.612 38.000 0.286 0.000 1.057 150 I HN 0.290 nan 8.210 nan 0.000 0.413 151 T N -0.216 114.409 114.554 0.117 0.000 2.867 151 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 151 T C 1.876 176.583 174.700 0.012 0.000 1.057 151 T CA 1.834 63.969 62.100 0.059 0.000 1.136 151 T CB -0.276 68.606 68.868 0.022 0.000 0.874 151 T HN 0.377 nan 8.240 nan 0.000 0.466 152 T N 1.606 116.151 114.554 -0.015 0.000 2.788 152 T HA -0.026 4.323 4.350 -0.001 0.000 0.268 152 T C 1.482 176.038 174.700 -0.241 0.000 1.044 152 T CA 0.911 62.911 62.100 -0.165 0.000 1.139 152 T CB -0.385 68.362 68.868 -0.201 0.000 0.867 152 T HN 0.268 nan 8.240 nan 0.000 0.454 153 F N 1.190 121.082 119.950 -0.097 0.000 2.163 153 F HA 0.161 4.688 4.527 -0.000 0.000 0.297 153 F C 2.564 178.229 175.800 -0.226 0.000 1.094 153 F CA 0.450 58.363 58.000 -0.145 0.000 1.290 153 F CB -0.396 38.624 39.000 0.032 0.000 1.017 153 F HN -0.036 nan 8.300 nan 0.000 0.483 154 R N -0.168 120.390 120.500 0.097 0.000 2.066 154 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 154 R C 2.299 178.535 176.300 -0.107 0.000 1.131 154 R CA 2.088 58.231 56.100 0.073 0.000 0.955 154 R CB -0.448 29.915 30.300 0.105 0.000 0.851 154 R HN 0.422 nan 8.270 nan 0.000 0.432 155 T N -4.217 110.252 114.554 -0.142 0.000 3.010 155 T HA 0.128 4.477 4.350 -0.001 0.000 0.252 155 T C 1.392 175.922 174.700 -0.283 0.000 1.047 155 T CA 0.883 62.881 62.100 -0.170 0.000 1.140 155 T CB 0.362 69.174 68.868 -0.094 0.000 0.885 155 T HN 0.406 nan 8.240 nan 0.000 0.464 156 G N 1.529 110.106 108.800 -0.371 0.000 2.148 156 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.254 156 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.254 156 G C 0.281 174.957 174.900 -0.374 0.000 0.981 156 G CA 0.872 45.718 45.100 -0.423 0.000 0.670 156 G HN 1.289 nan 8.290 nan 0.000 0.528 157 T N -4.333 110.033 114.554 -0.314 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.277 174.830 174.700 -0.245 0.000 1.063 157 T CA -0.514 61.435 62.100 -0.252 0.000 1.010 157 T CB 1.424 70.245 68.868 -0.078 0.000 1.214 157 T HN 0.324 nan 8.240 nan 0.000 0.533 158 W N 0.410 121.710 121.300 0.001 0.000 3.305 158 W HA 0.261 4.921 4.660 -0.001 0.000 0.392 158 W C 0.827 177.407 176.519 0.103 0.000 1.121 158 W CA -0.609 56.772 57.345 0.060 0.000 1.909 158 W CB 0.036 29.508 29.460 0.021 0.000 1.065 158 W HN 0.739 nan 8.180 nan 0.000 0.714 159 D N 0.980 121.514 120.400 0.223 0.000 2.149 159 D HA -0.242 4.397 4.640 -0.001 0.000 0.194 159 D C 2.234 178.606 176.300 0.120 0.000 1.001 159 D CA 1.882 55.969 54.000 0.146 0.000 0.849 159 D CB -0.581 40.261 40.800 0.069 0.000 0.939 159 D HN 0.205 nan 8.370 nan 0.000 0.449 160 A N -0.573 122.306 122.820 0.099 0.000 2.121 160 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 160 A C 1.352 178.815 177.584 -0.202 0.000 1.154 160 A CA 0.900 52.895 52.037 -0.071 0.000 0.679 160 A CB -0.591 18.326 19.000 -0.138 0.000 0.795 160 A HN 0.306 nan 8.150 nan 0.000 0.458 161 Y N -0.419 119.941 120.300 0.100 0.000 2.467 161 Y HA 0.248 4.797 4.550 -0.002 0.000 0.250 161 Y C 0.829 176.754 175.900 0.043 0.000 1.155 161 Y CA -0.010 58.137 58.100 0.079 0.000 1.249 161 Y CB 0.335 38.867 38.460 0.120 0.000 1.146 161 Y HN 0.161 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543