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 1l09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGHWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.853 176.300 -0.745 0.000 1.140 1 M CA 0.000 54.822 55.300 -0.796 0.000 0.988 1 M CB 0.000 31.701 32.600 -1.499 0.000 1.302 2 N N 2.035 120.402 118.700 -0.555 0.000 2.774 2 N HA 0.507 5.246 4.740 -0.002 0.000 0.264 2 N C -0.036 175.351 175.510 -0.204 0.000 1.415 2 N CA -0.853 52.064 53.050 -0.222 0.000 0.815 2 N CB 0.469 38.940 38.487 -0.027 0.000 1.514 2 N HN 0.623 nan 8.380 nan 0.000 0.523 3 I N -0.344 120.188 120.570 -0.063 0.000 2.194 3 I HA -0.081 4.087 4.170 -0.002 0.000 0.246 3 I C 1.206 177.147 176.117 -0.293 0.000 1.093 3 I CA 1.497 62.687 61.300 -0.184 0.000 1.355 3 I CB -0.480 37.366 38.000 -0.256 0.000 1.046 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.768 120.614 119.950 -0.172 0.000 2.134 4 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 4 F C 2.489 178.307 175.800 0.030 0.000 1.097 4 F CA 1.717 59.633 58.000 -0.139 0.000 1.264 4 F CB -0.619 38.274 39.000 -0.179 0.000 1.001 4 F HN 0.120 nan 8.300 nan 0.000 0.479 5 E N -0.212 120.040 120.200 0.086 0.000 2.106 5 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 5 E C 2.216 178.759 176.600 -0.094 0.000 0.984 5 E CA 1.089 57.480 56.400 -0.016 0.000 0.806 5 E CB -0.238 29.380 29.700 -0.138 0.000 0.750 5 E HN 0.402 nan 8.360 nan 0.000 0.458 6 M N 0.623 120.079 119.600 -0.241 0.000 2.086 6 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 6 M C 2.045 178.271 176.300 -0.124 0.000 1.067 6 M CA 1.504 56.586 55.300 -0.364 0.000 1.116 6 M CB 0.036 32.377 32.600 -0.432 0.000 1.348 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.295 120.885 121.223 -0.071 0.000 2.217 7 L HA -0.155 4.184 4.340 -0.002 0.000 0.211 7 L C 2.544 179.407 176.870 -0.011 0.000 1.107 7 L CA 1.015 55.824 54.840 -0.053 0.000 0.783 7 L CB -0.489 41.462 42.059 -0.180 0.000 0.919 7 L HN 0.365 nan 8.230 nan 0.000 0.442 8 R N 0.567 121.105 120.500 0.063 0.000 2.189 8 R HA -0.082 4.257 4.340 -0.002 0.000 0.218 8 R C 1.968 178.265 176.300 -0.004 0.000 1.074 8 R CA 1.196 57.274 56.100 -0.036 0.000 0.991 8 R CB -0.302 30.031 30.300 0.054 0.000 0.883 8 R HN 0.254 nan 8.270 nan 0.000 0.457 9 I N 0.750 121.353 120.570 0.056 0.000 2.286 9 I HA -0.200 3.968 4.170 -0.002 0.000 0.245 9 I C 1.343 177.523 176.117 0.105 0.000 1.104 9 I CA 1.361 62.722 61.300 0.101 0.000 1.397 9 I CB -0.184 37.940 38.000 0.206 0.000 1.072 9 I HN 0.190 nan 8.210 nan 0.000 0.417 10 D N 0.282 120.768 120.400 0.142 0.000 2.183 10 D HA -0.117 4.521 4.640 -0.002 0.000 0.203 10 D C 2.068 178.425 176.300 0.095 0.000 0.969 10 D CA 1.030 55.114 54.000 0.139 0.000 0.842 10 D CB 0.014 40.931 40.800 0.195 0.000 0.957 10 D HN 0.332 nan 8.370 nan 0.000 0.484 11 E N -0.207 120.027 120.200 0.056 0.000 2.290 11 E HA 0.245 4.594 4.350 -0.002 0.000 0.197 11 E C 1.330 177.939 176.600 0.015 0.000 0.948 11 E CA 0.552 56.995 56.400 0.072 0.000 0.895 11 E CB 0.850 30.594 29.700 0.075 0.000 0.865 11 E HN 0.177 nan 8.360 nan 0.000 0.486 12 G N 1.508 110.286 108.800 -0.037 0.000 2.760 12 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.246 12 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.246 12 G C -1.133 173.709 174.900 -0.097 0.000 1.359 12 G CA -0.196 44.861 45.100 -0.070 0.000 0.861 12 G HN 0.146 nan 8.290 nan 0.000 0.541 13 L N 0.262 121.424 121.223 -0.101 0.000 2.439 13 L HA 0.869 5.208 4.340 -0.002 0.000 0.270 13 L C -0.154 176.663 176.870 -0.088 0.000 0.972 13 L CA -0.777 54.014 54.840 -0.081 0.000 0.836 13 L CB 1.592 43.613 42.059 -0.064 0.000 1.255 13 L HN 0.781 nan 8.230 nan 0.000 0.404 14 R N 5.936 126.403 120.500 -0.055 0.000 2.538 14 R HA 0.451 4.789 4.340 -0.002 0.000 0.292 14 R C -0.197 176.149 176.300 0.077 0.000 1.008 14 R CA -0.637 55.434 56.100 -0.049 0.000 0.896 14 R CB 1.926 32.083 30.300 -0.239 0.000 1.187 14 R HN 0.739 nan 8.270 nan 0.000 0.440 15 L N 1.086 122.342 121.223 0.055 0.000 2.607 15 L HA 0.199 4.537 4.340 -0.002 0.000 0.228 15 L C 0.340 177.259 176.870 0.082 0.000 1.123 15 L CA 0.394 55.272 54.840 0.064 0.000 0.890 15 L CB 0.007 42.087 42.059 0.034 0.000 1.103 15 L HN 0.297 nan 8.230 nan 0.000 0.468 16 K N 0.685 121.153 120.400 0.114 0.000 2.316 16 K HA 0.447 4.765 4.320 -0.002 0.000 0.251 16 K C -0.312 176.411 176.600 0.205 0.000 0.934 16 K CA -0.566 55.794 56.287 0.122 0.000 0.802 16 K CB 1.541 34.097 32.500 0.093 0.000 1.171 16 K HN -0.133 nan 8.250 nan 0.000 0.426 17 I N 5.245 125.902 120.570 0.145 0.000 2.845 17 I HA -0.065 4.103 4.170 -0.002 0.000 0.296 17 I C -0.077 176.197 176.117 0.262 0.000 1.216 17 I CA 0.682 62.069 61.300 0.145 0.000 1.438 17 I CB -0.104 37.915 38.000 0.032 0.000 1.342 17 I HN 0.651 nan 8.210 nan 0.000 0.577 18 Y N 4.233 124.640 120.300 0.178 0.000 2.677 18 Y HA 0.632 5.180 4.550 -0.002 0.000 0.334 18 Y C -1.283 174.728 175.900 0.185 0.000 1.154 18 Y CA -1.558 56.640 58.100 0.163 0.000 1.070 18 Y CB 0.987 39.502 38.460 0.092 0.000 1.294 18 Y HN 0.265 nan 8.280 nan 0.000 0.475 19 K N 1.731 122.224 120.400 0.155 0.000 2.185 19 K HA 0.230 4.549 4.320 -0.002 0.000 0.269 19 K C -1.178 175.462 176.600 0.066 0.000 0.987 19 K CA -0.814 55.448 56.287 -0.042 0.000 0.865 19 K CB 1.313 33.742 32.500 -0.118 0.000 1.090 19 K HN 0.690 nan 8.250 nan 0.000 0.450 20 D N 0.732 121.105 120.400 -0.045 0.000 2.307 20 D HA -0.093 4.546 4.640 -0.002 0.000 0.234 20 D C 1.005 177.313 176.300 0.012 0.000 1.308 20 D CA 0.881 54.896 54.000 0.024 0.000 0.886 20 D CB 0.560 41.323 40.800 -0.062 0.000 1.202 20 D HN 0.412 nan 8.370 nan 0.000 0.479 21 T N 0.141 114.715 114.554 0.033 0.000 2.962 21 T HA -0.126 4.223 4.350 -0.002 0.000 0.270 21 T C 1.299 175.947 174.700 -0.088 0.000 1.088 21 T CA 0.956 63.053 62.100 -0.004 0.000 1.127 21 T CB -0.087 68.795 68.868 0.023 0.000 0.883 21 T HN 0.361 nan 8.240 nan 0.000 0.493 22 E N -0.152 119.947 120.200 -0.169 0.000 2.502 22 E HA 0.206 4.555 4.350 -0.002 0.000 0.194 22 E C 1.457 177.675 176.600 -0.637 0.000 1.062 22 E CA 0.104 56.268 56.400 -0.394 0.000 0.867 22 E CB 0.032 29.506 29.700 -0.377 0.000 0.888 22 E HN 0.511 nan 8.360 nan 0.000 0.510 23 G N 0.649 109.196 108.800 -0.422 0.000 2.143 23 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.249 23 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.249 23 G C -0.175 174.478 174.900 -0.412 0.000 0.981 23 G CA 0.154 45.022 45.100 -0.386 0.000 0.665 23 G HN 0.313 nan 8.290 nan 0.000 0.528 24 Y N -0.896 119.295 120.300 -0.182 0.000 2.335 24 Y HA 0.578 5.126 4.550 -0.002 0.000 0.323 24 Y C 0.986 176.740 175.900 -0.244 0.000 1.224 24 Y CA -1.442 56.528 58.100 -0.217 0.000 1.241 24 Y CB 0.819 39.211 38.460 -0.112 0.000 1.235 24 Y HN 0.137 nan 8.280 nan 0.000 0.492 25 Y N 1.559 121.911 120.300 0.087 0.000 2.569 25 Y HA 0.152 4.701 4.550 -0.002 0.000 0.332 25 Y C 0.339 176.148 175.900 -0.151 0.000 1.120 25 Y CA 0.248 58.315 58.100 -0.055 0.000 1.416 25 Y CB 0.446 38.895 38.460 -0.019 0.000 1.210 25 Y HN 0.535 nan 8.280 nan 0.000 0.528 26 T N 4.875 119.318 114.554 -0.184 0.000 2.864 26 T HA 0.657 5.006 4.350 -0.002 0.000 0.299 26 T C -1.222 173.262 174.700 -0.360 0.000 1.166 26 T CA -0.733 61.143 62.100 -0.373 0.000 1.007 26 T CB 2.159 70.597 68.868 -0.716 0.000 1.219 26 T HN 0.532 nan 8.240 nan 0.000 0.506 27 I N -0.375 120.174 120.570 -0.034 0.000 3.102 27 I HA 0.588 4.756 4.170 -0.002 0.000 0.310 27 I C 0.547 176.846 176.117 0.303 0.000 1.246 27 I CA 0.261 61.681 61.300 0.200 0.000 0.979 27 I CB 1.669 39.754 38.000 0.141 0.000 1.267 27 I HN 0.929 nan 8.210 nan 0.000 0.451 28 G N 4.344 113.311 108.800 0.279 0.000 2.531 28 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.274 28 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.274 28 G C -0.195 174.794 174.900 0.148 0.000 1.159 28 G CA 0.276 45.479 45.100 0.172 0.000 0.969 28 G HN 0.709 nan 8.290 nan 0.000 0.554 29 I N 2.725 123.332 120.570 0.062 0.000 2.325 29 I HA 0.484 4.653 4.170 -0.002 0.000 0.285 29 I C 1.395 177.614 176.117 0.170 0.000 1.128 29 I CA 0.908 62.155 61.300 -0.089 0.000 1.261 29 I CB 0.287 37.881 38.000 -0.678 0.000 1.529 29 I HN 1.839 nan 8.210 nan 0.000 0.557 30 G N 2.555 111.533 108.800 0.298 0.000 2.198 30 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.260 30 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.260 30 G C 0.175 175.207 174.900 0.220 0.000 1.025 30 G CA -0.020 45.290 45.100 0.350 0.000 0.769 30 G HN 0.725 nan 8.290 nan 0.000 0.507 31 H N -0.314 118.838 119.070 0.136 0.000 3.067 31 H HA 0.505 5.059 4.556 -0.002 0.000 0.265 31 H C 0.757 176.077 175.328 -0.013 0.000 1.234 31 H CA -0.779 55.296 56.048 0.044 0.000 1.452 31 H CB 0.264 30.074 29.762 0.081 0.000 1.527 31 H HN 0.384 nan 8.280 nan 0.000 0.486 32 L N 5.506 126.487 121.223 -0.403 0.000 2.513 32 L HA 0.034 4.373 4.340 -0.002 0.000 0.272 32 L C -0.137 176.566 176.870 -0.279 0.000 1.187 32 L CA 0.535 55.214 54.840 -0.269 0.000 0.895 32 L CB 0.256 42.170 42.059 -0.242 0.000 1.147 32 L HN 0.837 nan 8.230 nan 0.000 0.483 33 L N 3.065 124.240 121.223 -0.080 0.000 2.200 33 L HA 0.246 4.585 4.340 -0.002 0.000 0.200 33 L C 0.922 177.774 176.870 -0.031 0.000 1.072 33 L CA 0.758 55.597 54.840 -0.001 0.000 0.787 33 L CB -0.108 41.985 42.059 0.056 0.000 0.957 33 L HN 0.785 nan 8.230 nan 0.000 0.459 34 T N -1.849 112.694 114.554 -0.018 0.000 2.853 34 T HA 0.258 4.607 4.350 -0.002 0.000 0.311 34 T C -0.344 174.277 174.700 -0.131 0.000 1.307 34 T CA -0.638 61.432 62.100 -0.050 0.000 1.019 34 T CB 1.745 70.622 68.868 0.015 0.000 1.264 34 T HN -0.029 nan 8.240 nan 0.000 0.497 35 K N 1.093 121.343 120.400 -0.251 0.000 2.374 35 K HA 0.220 4.538 4.320 -0.002 0.000 0.196 35 K C 0.717 177.251 176.600 -0.109 0.000 1.023 35 K CA -0.147 55.835 56.287 -0.507 0.000 1.103 35 K CB 0.515 32.588 32.500 -0.712 0.000 0.848 35 K HN 0.459 nan 8.250 nan 0.000 0.528 36 S N 1.721 117.425 115.700 0.007 0.000 2.564 36 S HA 0.140 4.609 4.470 -0.002 0.000 0.278 36 S C -1.836 172.876 174.600 0.186 0.000 1.333 36 S CA -1.357 56.891 58.200 0.081 0.000 1.048 36 S CB 0.807 64.044 63.200 0.062 0.000 0.900 36 S HN -0.059 nan 8.310 nan 0.000 0.505 37 P HA 0.106 nan 4.420 nan 0.000 0.241 37 P C -0.401 177.075 177.300 0.294 0.000 1.191 37 P CA 0.219 63.433 63.100 0.190 0.000 0.771 37 P CB -0.112 31.651 31.700 0.105 0.000 0.929 38 S N 0.279 116.108 115.700 0.216 0.000 2.499 38 S HA 0.240 4.708 4.470 -0.002 0.000 0.279 38 S C 1.030 175.632 174.600 0.003 0.000 1.219 38 S CA -0.761 57.520 58.200 0.135 0.000 1.062 38 S CB 1.208 64.435 63.200 0.046 0.000 0.978 38 S HN -0.064 nan 8.310 nan 0.000 0.489 39 L N 1.996 123.143 121.223 -0.127 0.000 2.265 39 L HA -0.137 4.202 4.340 -0.002 0.000 0.215 39 L C 1.414 178.115 176.870 -0.282 0.000 1.117 39 L CA 1.205 55.743 54.840 -0.504 0.000 0.782 39 L CB -0.402 41.519 42.059 -0.232 0.000 0.914 39 L HN 0.677 nan 8.230 nan 0.000 0.441 40 N N 0.211 118.835 118.700 -0.127 0.000 2.207 40 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 40 N C 1.858 177.321 175.510 -0.079 0.000 1.020 40 N CA 1.314 54.312 53.050 -0.087 0.000 0.858 40 N CB -0.084 38.377 38.487 -0.043 0.000 0.991 40 N HN 0.330 nan 8.380 nan 0.000 0.427 41 A N 1.172 123.957 122.820 -0.058 0.000 1.908 41 A HA -0.054 4.264 4.320 -0.002 0.000 0.218 41 A C 2.355 179.903 177.584 -0.060 0.000 1.181 41 A CA 2.022 54.037 52.037 -0.036 0.000 0.627 41 A CB -0.751 18.249 19.000 -0.001 0.000 0.818 41 A HN 0.323 nan 8.150 nan 0.000 0.445 42 A N -0.560 122.184 122.820 -0.126 0.000 1.898 42 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 42 A C 2.080 179.589 177.584 -0.125 0.000 1.181 42 A CA 2.051 53.996 52.037 -0.153 0.000 0.620 42 A CB -0.393 18.375 19.000 -0.387 0.000 0.819 42 A HN 0.441 nan 8.150 nan 0.000 0.442 43 K N -0.136 120.176 120.400 -0.147 0.000 2.147 43 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 43 K C 2.363 178.931 176.600 -0.052 0.000 1.049 43 K CA 1.370 57.601 56.287 -0.092 0.000 0.936 43 K CB -0.186 32.262 32.500 -0.087 0.000 0.722 43 K HN 0.500 nan 8.250 nan 0.000 0.446 44 S N 0.205 115.877 115.700 -0.047 0.000 2.395 44 S HA -0.081 4.388 4.470 -0.002 0.000 0.225 44 S C 1.670 176.260 174.600 -0.016 0.000 1.027 44 S CA 0.793 58.976 58.200 -0.028 0.000 0.965 44 S CB -0.116 63.069 63.200 -0.026 0.000 0.812 44 S HN 0.190 nan 8.310 nan 0.000 0.482 45 E N 1.067 121.258 120.200 -0.015 0.000 2.072 45 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 45 E C 2.064 178.672 176.600 0.013 0.000 0.985 45 E CA 0.870 57.273 56.400 0.004 0.000 0.801 45 E CB -0.639 29.067 29.700 0.010 0.000 0.750 45 E HN 0.495 nan 8.360 nan 0.000 0.452 46 L N 1.981 123.206 121.223 0.004 0.000 1.989 46 L HA -0.201 4.137 4.340 -0.002 0.000 0.211 46 L C 1.537 178.404 176.870 -0.005 0.000 1.071 46 L CA 2.037 56.880 54.840 0.006 0.000 0.749 46 L CB -0.578 41.479 42.059 -0.004 0.000 0.890 46 L HN -0.079 nan 8.230 nan 0.000 0.431 47 D N -0.508 119.886 120.400 -0.009 0.000 2.178 47 D HA -0.217 4.421 4.640 -0.002 0.000 0.201 47 D C 2.145 178.440 176.300 -0.007 0.000 0.980 47 D CA 1.405 55.399 54.000 -0.009 0.000 0.842 47 D CB -0.119 40.675 40.800 -0.011 0.000 0.948 47 D HN 0.458 nan 8.370 nan 0.000 0.472 48 K N 0.592 120.990 120.400 -0.004 0.000 2.057 48 K HA -0.046 4.273 4.320 -0.002 0.000 0.206 48 K C 1.939 178.539 176.600 -0.001 0.000 1.050 48 K CA 1.253 57.540 56.287 -0.001 0.000 0.935 48 K CB -0.022 32.480 32.500 0.002 0.000 0.715 48 K HN 0.028 nan 8.250 nan 0.000 0.439 49 A N 0.939 123.757 122.820 -0.002 0.000 1.969 49 A HA -0.052 4.266 4.320 -0.002 0.000 0.218 49 A C 1.914 179.477 177.584 -0.035 0.000 1.169 49 A CA 1.040 53.067 52.037 -0.017 0.000 0.635 49 A CB -0.212 18.775 19.000 -0.022 0.000 0.810 49 A HN 0.318 nan 8.150 nan 0.000 0.445 50 I N -1.902 118.651 120.570 -0.027 0.000 3.081 50 I HA 0.156 4.325 4.170 -0.002 0.000 0.274 50 I C 1.748 177.857 176.117 -0.013 0.000 1.178 50 I CA 1.338 62.624 61.300 -0.023 0.000 1.460 50 I CB -1.169 36.820 38.000 -0.019 0.000 1.137 50 I HN 0.506 nan 8.210 nan 0.000 0.443 51 G N 2.809 111.604 108.800 -0.010 0.000 2.132 51 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.228 51 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.228 51 G C 0.368 175.265 174.900 -0.005 0.000 1.000 51 G CA 0.450 45.547 45.100 -0.006 0.000 0.693 51 G HN 0.583 nan 8.290 nan 0.000 0.515 52 R N -1.988 118.508 120.500 -0.006 0.000 2.766 52 R HA 0.570 4.909 4.340 -0.002 0.000 0.270 52 R C -1.232 175.065 176.300 -0.006 0.000 1.035 52 R CA -1.004 55.093 56.100 -0.005 0.000 0.911 52 R CB 0.264 30.561 30.300 -0.004 0.000 1.243 52 R HN 0.001 nan 8.270 nan 0.000 0.460 53 N N -0.160 118.537 118.700 -0.005 0.000 2.415 53 N HA 0.234 4.972 4.740 -0.002 0.000 0.246 53 N C -0.339 175.168 175.510 -0.005 0.000 1.078 53 N CA -0.326 52.721 53.050 -0.006 0.000 0.942 53 N CB 0.853 39.337 38.487 -0.005 0.000 1.140 53 N HN 0.521 nan 8.380 nan 0.000 0.501 54 C N 1.358 120.654 119.300 -0.006 0.000 2.674 54 C HA 0.263 4.722 4.460 -0.002 0.000 0.276 54 C C 1.105 176.093 174.990 -0.003 0.000 1.300 54 C CA -0.361 58.655 59.018 -0.003 0.000 1.732 54 C CB -1.361 26.378 27.740 -0.002 0.000 2.076 54 C HN 0.945 nan 8.230 nan 0.000 0.548 55 N N 0.117 118.812 118.700 -0.009 0.000 2.754 55 N HA -0.134 4.604 4.740 -0.002 0.000 0.248 55 N C 0.730 176.235 175.510 -0.009 0.000 1.093 55 N CA 1.428 54.472 53.050 -0.010 0.000 0.699 55 N CB -1.339 37.145 38.487 -0.005 0.000 1.016 55 N HN 0.926 nan 8.380 nan 0.000 0.552 56 G N -2.527 106.265 108.800 -0.013 0.000 2.162 56 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.260 56 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.260 56 G C 0.085 174.995 174.900 0.016 0.000 0.976 56 G CA 0.748 45.843 45.100 -0.008 0.000 0.655 56 G HN 1.385 nan 8.290 nan 0.000 0.533 57 V N 1.362 121.286 119.914 0.016 0.000 2.760 57 V HA 0.835 4.954 4.120 -0.002 0.000 0.309 57 V C -0.014 176.094 176.094 0.022 0.000 1.077 57 V CA -0.481 61.834 62.300 0.026 0.000 0.910 57 V CB 1.840 33.677 31.823 0.023 0.000 1.008 57 V HN 0.941 nan 8.190 nan 0.000 0.424 58 I N 2.867 123.455 120.570 0.030 0.000 3.108 58 I HA 0.844 5.012 4.170 -0.002 0.000 0.312 58 I C 0.174 176.305 176.117 0.023 0.000 1.095 58 I CA -0.551 60.763 61.300 0.024 0.000 1.000 58 I CB 2.382 40.397 38.000 0.024 0.000 1.229 58 I HN 0.701 nan 8.210 nan 0.000 0.454 59 T N -0.823 113.742 114.554 0.018 0.000 2.847 59 T HA 0.293 4.642 4.350 -0.002 0.000 0.279 59 T C 0.790 175.503 174.700 0.021 0.000 0.984 59 T CA -0.473 61.637 62.100 0.017 0.000 0.988 59 T CB 1.730 70.605 68.868 0.012 0.000 1.040 59 T HN 0.881 nan 8.240 nan 0.000 0.528 60 K N 0.265 120.676 120.400 0.018 0.000 2.044 60 K HA -0.214 4.104 4.320 -0.002 0.000 0.210 60 K C 1.933 178.551 176.600 0.030 0.000 1.049 60 K CA 1.923 58.223 56.287 0.021 0.000 0.927 60 K CB -0.352 32.157 32.500 0.014 0.000 0.713 60 K HN 0.710 nan 8.250 nan 0.000 0.443 61 D N 0.472 120.886 120.400 0.023 0.000 2.126 61 D HA -0.213 4.425 4.640 -0.002 0.000 0.190 61 D C 1.707 178.025 176.300 0.030 0.000 1.001 61 D CA 1.643 55.657 54.000 0.023 0.000 0.841 61 D CB 0.071 40.879 40.800 0.014 0.000 0.949 61 D HN 0.383 nan 8.370 nan 0.000 0.446 62 E N 0.078 120.293 120.200 0.025 0.000 2.150 62 E HA -0.094 4.254 4.350 -0.002 0.000 0.193 62 E C 2.080 178.702 176.600 0.035 0.000 0.985 62 E CA 0.661 57.074 56.400 0.022 0.000 0.814 62 E CB 0.005 29.712 29.700 0.011 0.000 0.752 62 E HN 0.216 nan 8.360 nan 0.000 0.466 63 A N 1.445 124.294 122.820 0.048 0.000 1.902 63 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 63 A C 1.891 179.553 177.584 0.131 0.000 1.181 63 A CA 1.400 53.480 52.037 0.071 0.000 0.623 63 A CB -0.326 18.706 19.000 0.054 0.000 0.818 63 A HN 0.147 nan 8.150 nan 0.000 0.443 64 E N -0.569 119.711 120.200 0.133 0.000 2.152 64 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 64 E C 2.032 178.754 176.600 0.203 0.000 0.983 64 E CA 1.001 57.531 56.400 0.216 0.000 0.818 64 E CB -0.084 29.697 29.700 0.136 0.000 0.758 64 E HN 0.653 nan 8.360 nan 0.000 0.467 65 K N 1.253 121.723 120.400 0.117 0.000 2.026 65 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 65 K C 2.108 178.775 176.600 0.112 0.000 1.048 65 K CA 0.894 57.233 56.287 0.087 0.000 0.929 65 K CB -0.032 32.493 32.500 0.042 0.000 0.713 65 K HN 0.089 nan 8.250 nan 0.000 0.439 66 L N 0.196 121.478 121.223 0.098 0.000 2.083 66 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 66 L C 2.438 179.484 176.870 0.293 0.000 1.083 66 L CA 1.331 56.216 54.840 0.075 0.000 0.752 66 L CB -0.445 41.553 42.059 -0.100 0.000 0.899 66 L HN 0.250 nan 8.230 nan 0.000 0.433 67 F N 0.966 121.024 119.950 0.181 0.000 2.146 67 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 67 F C 2.224 178.223 175.800 0.331 0.000 1.096 67 F CA 1.542 59.717 58.000 0.291 0.000 1.275 67 F CB -0.054 39.103 39.000 0.263 0.000 1.008 67 F HN 0.137 nan 8.300 nan 0.000 0.480 68 N N -0.010 118.871 118.700 0.301 0.000 2.104 68 N HA -0.257 4.481 4.740 -0.002 0.000 0.190 68 N C 1.656 177.269 175.510 0.171 0.000 1.024 68 N CA 1.693 54.866 53.050 0.205 0.000 0.853 68 N CB -0.207 38.338 38.487 0.097 0.000 1.008 68 N HN 0.456 nan 8.380 nan 0.000 0.424 69 Q N 0.455 120.352 119.800 0.161 0.000 2.096 69 Q HA -0.159 4.179 4.340 -0.002 0.000 0.204 69 Q C 1.153 177.243 176.000 0.150 0.000 0.982 69 Q CA 1.214 57.093 55.803 0.128 0.000 0.850 69 Q CB 0.012 28.812 28.738 0.103 0.000 0.901 69 Q HN 0.418 nan 8.270 nan 0.000 0.422 70 D N 0.001 120.546 120.400 0.241 0.000 2.117 70 D HA -0.121 4.517 4.640 -0.002 0.000 0.197 70 D C 2.017 178.467 176.300 0.250 0.000 0.987 70 D CA 0.959 55.116 54.000 0.260 0.000 0.829 70 D CB -0.225 40.786 40.800 0.352 0.000 0.961 70 D HN 0.060 nan 8.370 nan 0.000 0.460 71 V N 1.050 121.082 119.914 0.196 0.000 2.307 71 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 71 V C 2.146 178.236 176.094 -0.007 0.000 1.045 71 V CA 1.860 64.150 62.300 -0.016 0.000 1.024 71 V CB -0.527 30.974 31.823 -0.537 0.000 0.651 71 V HN 0.085 nan 8.190 nan 0.000 0.449 72 D N 0.260 120.680 120.400 0.032 0.000 2.106 72 D HA -0.212 4.427 4.640 -0.002 0.000 0.191 72 D C 2.112 178.421 176.300 0.016 0.000 0.997 72 D CA 1.781 55.801 54.000 0.032 0.000 0.834 72 D CB -0.180 40.653 40.800 0.055 0.000 0.956 72 D HN 0.387 nan 8.370 nan 0.000 0.448 73 A N 0.256 123.095 122.820 0.033 0.000 1.933 73 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 73 A C 2.339 179.920 177.584 -0.006 0.000 1.175 73 A CA 2.122 54.167 52.037 0.012 0.000 0.628 73 A CB -1.048 17.963 19.000 0.019 0.000 0.814 73 A HN 0.339 nan 8.150 nan 0.000 0.444 74 A N -0.408 122.423 122.820 0.018 0.000 1.865 74 A HA -0.046 4.272 4.320 -0.002 0.000 0.217 74 A C 2.246 179.803 177.584 -0.046 0.000 1.191 74 A CA 1.931 53.975 52.037 0.012 0.000 0.623 74 A CB -1.093 17.968 19.000 0.101 0.000 0.826 74 A HN 0.409 nan 8.150 nan 0.000 0.444 75 V N 0.008 119.885 119.914 -0.062 0.000 2.255 75 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 75 V C 2.651 178.645 176.094 -0.167 0.000 1.051 75 V CA 2.416 64.633 62.300 -0.138 0.000 1.018 75 V CB -0.862 30.904 31.823 -0.096 0.000 0.641 75 V HN 0.533 nan 8.190 nan 0.000 0.445 76 R N -0.015 120.428 120.500 -0.095 0.000 2.120 76 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 76 R C 2.425 178.675 176.300 -0.082 0.000 1.123 76 R CA 1.386 57.438 56.100 -0.079 0.000 0.975 76 R CB -0.739 29.536 30.300 -0.042 0.000 0.866 76 R HN 0.622 nan 8.270 nan 0.000 0.446 77 G N 0.965 109.719 108.800 -0.076 0.000 2.402 77 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 77 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 77 G C 1.436 176.282 174.900 -0.090 0.000 1.162 77 G CA 0.343 45.402 45.100 -0.069 0.000 0.777 77 G HN 0.141 nan 8.290 nan 0.000 0.539 78 I N 0.609 121.099 120.570 -0.133 0.000 2.151 78 I HA -0.208 3.960 4.170 -0.002 0.000 0.243 78 I C 2.682 178.693 176.117 -0.178 0.000 1.080 78 I CA 0.983 62.179 61.300 -0.174 0.000 1.339 78 I CB -0.209 37.596 38.000 -0.326 0.000 1.039 78 I HN 0.135 nan 8.210 nan 0.000 0.409 79 L N -0.145 120.950 121.223 -0.213 0.000 2.191 79 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 79 L C 2.445 179.267 176.870 -0.079 0.000 1.103 79 L CA 1.267 56.015 54.840 -0.153 0.000 0.769 79 L CB -0.557 41.414 42.059 -0.147 0.000 0.908 79 L HN 0.186 nan 8.230 nan 0.000 0.438 80 R N -0.646 119.814 120.500 -0.068 0.000 2.280 80 R HA 0.059 4.398 4.340 -0.002 0.000 0.195 80 R C 0.653 176.933 176.300 -0.034 0.000 0.935 80 R CA -0.133 55.942 56.100 -0.042 0.000 1.033 80 R CB 0.015 30.293 30.300 -0.037 0.000 0.964 80 R HN 0.235 nan 8.270 nan 0.000 0.489 81 N N 0.641 119.317 118.700 -0.040 0.000 2.419 81 N HA 0.086 4.825 4.740 -0.002 0.000 0.264 81 N C 0.382 175.883 175.510 -0.015 0.000 1.031 81 N CA 0.057 53.091 53.050 -0.027 0.000 0.951 81 N CB 1.732 40.200 38.487 -0.032 0.000 1.101 81 N HN 0.032 nan 8.380 nan 0.000 0.488 82 A N 4.252 127.067 122.820 -0.008 0.000 2.019 82 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 82 A C 1.891 179.477 177.584 0.004 0.000 1.164 82 A CA 1.411 53.448 52.037 -0.001 0.000 0.644 82 A CB 0.024 19.023 19.000 -0.001 0.000 0.805 82 A HN 0.699 nan 8.150 nan 0.000 0.449 83 K N -0.784 119.618 120.400 0.004 0.000 2.262 83 K HA 0.288 4.607 4.320 -0.002 0.000 0.200 83 K C 1.606 178.215 176.600 0.016 0.000 1.049 83 K CA 0.438 56.730 56.287 0.010 0.000 0.979 83 K CB -0.051 32.455 32.500 0.010 0.000 0.773 83 K HN 0.465 nan 8.250 nan 0.000 0.474 84 L N 0.230 121.460 121.223 0.012 0.000 2.168 84 L HA 0.032 4.371 4.340 -0.002 0.000 0.203 84 L C 2.324 179.227 176.870 0.056 0.000 1.078 84 L CA 0.712 55.567 54.840 0.025 0.000 0.780 84 L CB -0.296 41.762 42.059 -0.001 0.000 0.939 84 L HN 0.062 nan 8.230 nan 0.000 0.451 85 K N 0.642 121.059 120.400 0.028 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 85 K C -0.540 176.121 176.600 0.101 0.000 1.050 85 K CA 1.917 58.233 56.287 0.048 0.000 0.927 85 K CB -0.819 31.689 32.500 0.013 0.000 0.714 85 K HN 0.192 nan 8.250 nan 0.000 0.447 86 P HA -0.099 nan 4.420 nan 0.000 0.217 86 P C 1.519 178.866 177.300 0.078 0.000 1.150 86 P CA 1.011 64.149 63.100 0.064 0.000 0.832 86 P CB -0.028 31.693 31.700 0.035 0.000 0.787 87 V N -1.041 118.925 119.914 0.086 0.000 2.307 87 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 87 V C 2.533 178.705 176.094 0.130 0.000 1.045 87 V CA 1.592 63.945 62.300 0.088 0.000 1.024 87 V CB -1.615 30.250 31.823 0.069 0.000 0.651 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.606 121.929 120.300 0.039 0.000 2.081 88 Y HA -0.301 4.247 4.550 -0.004 0.000 0.280 88 Y C 2.465 178.389 175.900 0.040 0.000 1.163 88 Y CA 2.242 60.368 58.100 0.043 0.000 1.135 88 Y CB -0.323 38.154 38.460 0.028 0.000 0.970 88 Y HN 0.288 nan 8.280 nan 0.000 0.498 89 D N -0.768 119.761 120.400 0.216 0.000 2.182 89 D HA -0.177 4.461 4.640 -0.002 0.000 0.201 89 D C 2.379 178.697 176.300 0.031 0.000 0.986 89 D CA 1.663 55.732 54.000 0.115 0.000 0.847 89 D CB -0.473 40.395 40.800 0.114 0.000 0.942 89 D HN 0.503 nan 8.370 nan 0.000 0.467 90 S N -0.610 115.112 115.700 0.037 0.000 2.489 90 S HA 0.002 4.470 4.470 -0.002 0.000 0.228 90 S C 1.077 175.699 174.600 0.036 0.000 0.995 90 S CA -0.045 58.175 58.200 0.033 0.000 0.934 90 S CB -0.130 63.092 63.200 0.037 0.000 0.771 90 S HN 0.092 nan 8.310 nan 0.000 0.522 91 L N 2.365 123.584 121.223 -0.006 0.000 2.439 91 L HA 0.421 4.759 4.340 -0.002 0.000 0.259 91 L C 0.320 177.140 176.870 -0.084 0.000 1.129 91 L CA -0.908 53.932 54.840 -0.000 0.000 0.803 91 L CB 0.579 42.616 42.059 -0.036 0.000 1.161 91 L HN 0.338 nan 8.230 nan 0.000 0.462 92 D N 0.211 120.561 120.400 -0.082 0.000 2.398 92 D HA 0.273 4.912 4.640 -0.002 0.000 0.247 92 D C 0.869 177.058 176.300 -0.185 0.000 1.227 92 D CA -0.055 53.871 54.000 -0.124 0.000 0.980 92 D CB 0.915 41.635 40.800 -0.134 0.000 1.106 92 D HN 0.535 nan 8.370 nan 0.000 0.493 93 A N 0.232 122.960 122.820 -0.154 0.000 1.902 93 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 93 A C 2.171 179.641 177.584 -0.189 0.000 1.181 93 A CA 1.579 53.534 52.037 -0.136 0.000 0.623 93 A CB -1.084 17.887 19.000 -0.049 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.443 94 V N -0.043 119.696 119.914 -0.293 0.000 2.307 94 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 94 V C 2.601 178.369 176.094 -0.544 0.000 1.045 94 V CA 2.184 64.154 62.300 -0.549 0.000 1.024 94 V CB -0.819 30.521 31.823 -0.804 0.000 0.651 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.332 119.914 120.500 -0.423 0.000 2.115 95 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 95 R C 2.504 178.676 176.300 -0.213 0.000 1.111 95 R CA 1.030 56.935 56.100 -0.325 0.000 0.976 95 R CB -0.334 29.853 30.300 -0.189 0.000 0.870 95 R HN 0.466 nan 8.270 nan 0.000 0.445 96 R N 0.101 120.460 120.500 -0.234 0.000 2.103 96 R HA -0.163 4.176 4.340 -0.002 0.000 0.242 96 R C 2.395 178.639 176.300 -0.094 0.000 1.142 96 R CA 1.761 57.716 56.100 -0.243 0.000 0.960 96 R CB -0.510 29.518 30.300 -0.454 0.000 0.858 96 R HN 0.265 nan 8.270 nan 0.000 0.439 97 C N -0.141 119.069 119.300 -0.149 0.000 2.413 97 C HA -0.127 4.332 4.460 -0.002 0.000 0.277 97 C C 2.900 177.789 174.990 -0.167 0.000 1.265 97 C CA 0.773 59.734 59.018 -0.096 0.000 1.752 97 C CB -1.045 26.702 27.740 0.010 0.000 1.998 97 C HN 0.613 nan 8.230 nan 0.000 0.489 98 A N -0.170 122.423 122.820 -0.379 0.000 1.933 98 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 98 A C 2.036 179.413 177.584 -0.346 0.000 1.175 98 A CA 1.615 53.288 52.037 -0.607 0.000 0.628 98 A CB -0.542 17.563 19.000 -1.491 0.000 0.814 98 A HN 0.511 nan 8.150 nan 0.000 0.444 99 L N -0.220 120.967 121.223 -0.060 0.000 2.072 99 L HA -0.005 4.334 4.340 -0.002 0.000 0.205 99 L C 2.201 179.133 176.870 0.103 0.000 1.079 99 L CA 1.450 56.412 54.840 0.203 0.000 0.752 99 L CB -0.353 41.899 42.059 0.321 0.000 0.906 99 L HN 0.418 nan 8.230 nan 0.000 0.436 100 I N -0.250 120.375 120.570 0.093 0.000 2.208 100 I HA -0.357 3.811 4.170 -0.002 0.000 0.245 100 I C 2.251 178.405 176.117 0.061 0.000 1.097 100 I CA 1.824 63.165 61.300 0.070 0.000 1.363 100 I CB -0.498 37.531 38.000 0.048 0.000 1.051 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 N N 0.778 119.493 118.700 0.025 0.000 2.069 101 N HA -0.206 4.532 4.740 -0.002 0.000 0.191 101 N C 2.038 177.622 175.510 0.123 0.000 1.031 101 N CA 1.464 54.550 53.050 0.060 0.000 0.852 101 N CB -0.028 38.483 38.487 0.041 0.000 1.018 101 N HN 0.172 nan 8.380 nan 0.000 0.423 102 M N -0.307 119.313 119.600 0.034 0.000 2.108 102 M HA -0.159 4.319 4.480 -0.002 0.000 0.261 102 M C 2.024 178.276 176.300 -0.081 0.000 1.066 102 M CA 1.118 56.355 55.300 -0.105 0.000 1.107 102 M CB -0.223 32.196 32.600 -0.302 0.000 1.356 102 M HN 0.084 nan 8.290 nan 0.000 0.406 103 V N -0.118 119.784 119.914 -0.020 0.000 2.343 103 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 103 V C 2.126 178.254 176.094 0.057 0.000 1.051 103 V CA 1.874 64.169 62.300 -0.009 0.000 1.036 103 V CB -0.816 31.004 31.823 -0.004 0.000 0.654 103 V HN 0.370 nan 8.190 nan 0.000 0.451 104 F N 0.567 120.506 119.950 -0.019 0.000 2.134 104 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 104 F C 2.566 178.387 175.800 0.035 0.000 1.097 104 F CA 2.305 60.316 58.000 0.019 0.000 1.264 104 F CB -0.137 38.893 39.000 0.050 0.000 1.001 104 F HN 0.118 nan 8.300 nan 0.000 0.479 105 Q N -0.056 119.902 119.800 0.263 0.000 2.137 105 Q HA -0.155 4.184 4.340 -0.002 0.000 0.198 105 Q C 1.981 178.022 176.000 0.069 0.000 0.960 105 Q CA 1.769 57.690 55.803 0.197 0.000 0.847 105 Q CB -0.033 28.864 28.738 0.264 0.000 0.915 105 Q HN 0.636 nan 8.270 nan 0.000 0.448 106 M N -2.465 117.136 119.600 0.001 0.000 2.306 106 M HA 0.361 4.840 4.480 -0.002 0.000 0.292 106 M C 0.403 176.676 176.300 -0.045 0.000 1.018 106 M CA 0.631 55.917 55.300 -0.023 0.000 1.007 106 M CB 1.385 33.944 32.600 -0.070 0.000 1.510 106 M HN 0.091 nan 8.290 nan 0.000 0.537 107 G N 1.833 110.595 108.800 -0.064 0.000 2.787 107 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.685 107 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.685 107 G C -0.094 174.768 174.900 -0.063 0.000 1.437 107 G CA 0.051 45.110 45.100 -0.068 0.000 0.872 107 G HN 0.536 nan 8.290 nan 0.000 0.566 108 E N -0.303 119.864 120.200 -0.055 0.000 2.086 108 E HA -0.196 4.152 4.350 -0.002 0.000 0.200 108 E C 2.774 179.351 176.600 -0.037 0.000 1.012 108 E CA 2.145 58.517 56.400 -0.048 0.000 0.812 108 E CB -0.186 29.490 29.700 -0.040 0.000 0.743 108 E HN 0.634 nan 8.360 nan 0.000 0.453 109 T N -0.137 114.403 114.554 -0.025 0.000 2.674 109 T HA -0.144 4.204 4.350 -0.002 0.000 0.265 109 T C 1.811 176.521 174.700 0.017 0.000 1.039 109 T CA 1.288 63.386 62.100 -0.004 0.000 1.150 109 T CB -0.679 68.187 68.868 -0.003 0.000 0.864 109 T HN 0.385 nan 8.240 nan 0.000 0.427 110 G N 1.054 109.860 108.800 0.010 0.000 2.491 110 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.218 110 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.218 110 G C 1.704 176.625 174.900 0.034 0.000 1.180 110 G CA 1.106 46.235 45.100 0.048 0.000 0.774 110 G HN 0.447 nan 8.290 nan 0.000 0.562 111 V N 1.494 121.332 119.914 -0.126 0.000 2.427 111 V HA -0.046 4.072 4.120 -0.002 0.000 0.248 111 V C 3.283 179.334 176.094 -0.071 0.000 1.051 111 V CA 1.726 63.850 62.300 -0.293 0.000 1.048 111 V CB -0.740 30.901 31.823 -0.304 0.000 0.666 111 V HN 0.477 nan 8.190 nan 0.000 0.456 112 A N 0.673 123.489 122.820 -0.007 0.000 2.076 112 A HA -0.086 4.233 4.320 -0.002 0.000 0.220 112 A C 2.241 179.880 177.584 0.091 0.000 1.160 112 A CA 1.650 53.706 52.037 0.032 0.000 0.653 112 A CB -0.862 18.147 19.000 0.014 0.000 0.801 112 A HN 0.560 nan 8.150 nan 0.000 0.455 113 G N -2.020 106.875 108.800 0.159 0.000 2.744 113 G HA2 0.102 4.061 3.960 -0.002 0.000 0.211 113 G HA3 0.102 4.061 3.960 -0.002 0.000 0.211 113 G C 0.528 175.575 174.900 0.244 0.000 1.143 113 G CA -0.109 45.096 45.100 0.176 0.000 0.788 113 G HN 0.484 nan 8.290 nan 0.000 0.534 114 F N 1.911 121.841 119.950 -0.034 0.000 2.733 114 F HA 0.154 4.679 4.527 -0.004 0.000 0.344 114 F C 2.015 177.793 175.800 -0.036 0.000 1.179 114 F CA -0.689 57.290 58.000 -0.034 0.000 1.316 114 F CB -0.003 38.962 39.000 -0.058 0.000 1.577 114 F HN -0.040 nan 8.300 nan 0.000 0.591 115 T N -0.010 114.606 114.554 0.103 0.000 2.592 115 T HA -0.297 4.052 4.350 -0.002 0.000 0.267 115 T C 1.995 176.712 174.700 0.028 0.000 1.060 115 T CA 1.918 64.047 62.100 0.048 0.000 1.167 115 T CB -0.139 68.738 68.868 0.016 0.000 0.863 115 T HN 0.429 nan 8.240 nan 0.000 0.431 116 N N 0.877 119.583 118.700 0.010 0.000 2.120 116 N HA -0.044 4.695 4.740 -0.002 0.000 0.188 116 N C 2.216 177.724 175.510 -0.003 0.000 1.024 116 N CA 1.291 54.337 53.050 -0.007 0.000 0.852 116 N CB -0.503 37.970 38.487 -0.023 0.000 1.003 116 N HN 0.336 nan 8.380 nan 0.000 0.424 117 S N 1.568 117.286 115.700 0.030 0.000 2.383 117 S HA 0.034 4.503 4.470 -0.002 0.000 0.227 117 S C 2.216 176.798 174.600 -0.030 0.000 1.026 117 S CA 0.517 58.728 58.200 0.020 0.000 0.981 117 S CB -0.268 62.987 63.200 0.092 0.000 0.818 117 S HN 0.236 nan 8.310 nan 0.000 0.472 118 L N 1.015 122.236 121.223 -0.004 0.000 2.042 118 L HA -0.128 4.210 4.340 -0.002 0.000 0.210 118 L C 2.958 179.803 176.870 -0.041 0.000 1.076 118 L CA 1.213 56.036 54.840 -0.028 0.000 0.749 118 L CB -0.474 41.589 42.059 0.006 0.000 0.893 118 L HN 0.234 nan 8.230 nan 0.000 0.432 119 R N 0.165 120.645 120.500 -0.034 0.000 2.083 119 R HA -0.162 4.176 4.340 -0.002 0.000 0.237 119 R C 2.255 178.508 176.300 -0.078 0.000 1.137 119 R CA 1.805 57.878 56.100 -0.046 0.000 0.951 119 R CB -0.350 29.929 30.300 -0.035 0.000 0.851 119 R HN 0.357 nan 8.270 nan 0.000 0.434 120 M N 0.291 119.841 119.600 -0.083 0.000 2.159 120 M HA -0.168 4.311 4.480 -0.002 0.000 0.263 120 M C 2.308 178.500 176.300 -0.181 0.000 1.063 120 M CA 1.435 56.662 55.300 -0.122 0.000 1.110 120 M CB -0.193 32.354 32.600 -0.089 0.000 1.374 120 M HN 0.106 nan 8.290 nan 0.000 0.411 121 L N -0.572 120.570 121.223 -0.136 0.000 2.056 121 L HA -0.222 4.116 4.340 -0.002 0.000 0.207 121 L C 2.623 179.412 176.870 -0.135 0.000 1.078 121 L CA 1.301 56.081 54.840 -0.100 0.000 0.749 121 L CB -0.659 41.352 42.059 -0.079 0.000 0.901 121 L HN 0.375 nan 8.230 nan 0.000 0.433 122 Q N -0.203 119.538 119.800 -0.099 0.000 2.170 122 Q HA -0.246 4.092 4.340 -0.002 0.000 0.203 122 Q C 2.018 177.927 176.000 -0.152 0.000 0.976 122 Q CA 1.408 57.161 55.803 -0.083 0.000 0.858 122 Q CB 0.043 28.751 28.738 -0.050 0.000 0.907 122 Q HN 0.572 nan 8.270 nan 0.000 0.433 123 Q N -0.081 119.595 119.800 -0.206 0.000 2.444 123 Q HA -0.013 4.325 4.340 -0.002 0.000 0.206 123 Q C -0.384 175.374 176.000 -0.404 0.000 0.948 123 Q CA 0.208 55.868 55.803 -0.239 0.000 0.946 123 Q CB 0.357 28.979 28.738 -0.193 0.000 1.027 123 Q HN 0.151 nan 8.270 nan 0.000 0.513 124 K N 0.195 120.182 120.400 -0.690 0.000 3.117 124 K HA -0.204 4.114 4.320 -0.002 0.000 0.269 124 K C -0.784 174.981 176.600 -1.393 0.000 1.098 124 K CA 0.501 55.919 56.287 -1.447 0.000 0.785 124 K CB -1.340 30.615 32.500 -0.910 0.000 1.242 124 K HN 0.244 nan 8.250 nan 0.000 0.491 125 R N 0.311 120.312 120.500 -0.830 0.000 3.070 125 R HA 0.112 4.450 4.340 -0.002 0.000 0.252 125 R C 0.700 176.858 176.300 -0.236 0.000 1.370 125 R CA -0.378 55.449 56.100 -0.454 0.000 1.482 125 R CB -0.126 30.025 30.300 -0.249 0.000 1.220 125 R HN 0.287 nan 8.270 nan 0.000 0.622 126 W N 0.803 122.093 121.300 -0.015 0.000 2.335 126 W HA -0.202 4.457 4.660 -0.001 0.000 0.311 126 W C 1.092 177.618 176.519 0.011 0.000 1.213 126 W CA 0.713 58.058 57.345 -0.001 0.000 1.274 126 W CB -0.044 29.423 29.460 0.012 0.000 1.148 126 W HN 0.421 nan 8.180 nan 0.000 0.498 127 D N -0.024 120.507 120.400 0.220 0.000 2.117 127 D HA -0.146 4.492 4.640 -0.002 0.000 0.198 127 D C 1.786 178.134 176.300 0.081 0.000 0.982 127 D CA 1.523 55.603 54.000 0.134 0.000 0.828 127 D CB -0.200 40.659 40.800 0.098 0.000 0.967 127 D HN 0.126 nan 8.370 nan 0.000 0.464 128 E N 0.582 120.806 120.200 0.041 0.000 2.072 128 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 128 E C 2.002 178.615 176.600 0.021 0.000 0.985 128 E CA 1.114 57.521 56.400 0.011 0.000 0.801 128 E CB -0.267 29.418 29.700 -0.024 0.000 0.750 128 E HN 0.248 nan 8.360 nan 0.000 0.452 129 A N 1.069 123.908 122.820 0.031 0.000 1.930 129 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 129 A C 2.358 179.985 177.584 0.073 0.000 1.175 129 A CA 1.641 53.695 52.037 0.029 0.000 0.627 129 A CB -0.782 18.222 19.000 0.007 0.000 0.815 129 A HN 0.279 nan 8.150 nan 0.000 0.443 130 A N -0.480 122.409 122.820 0.116 0.000 1.902 130 A HA -0.024 4.294 4.320 -0.002 0.000 0.217 130 A C 2.230 179.860 177.584 0.077 0.000 1.181 130 A CA 1.799 53.921 52.037 0.142 0.000 0.623 130 A CB -0.954 18.141 19.000 0.157 0.000 0.818 130 A HN 0.369 nan 8.150 nan 0.000 0.443 131 V N 1.082 121.020 119.914 0.041 0.000 2.287 131 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 131 V C 2.515 178.597 176.094 -0.020 0.000 1.053 131 V CA 2.228 64.524 62.300 -0.007 0.000 1.027 131 V CB -0.908 30.912 31.823 -0.004 0.000 0.646 131 V HN 0.742 nan 8.190 nan 0.000 0.447 132 N N 0.023 118.728 118.700 0.009 0.000 2.120 132 N HA -0.138 4.600 4.740 -0.002 0.000 0.188 132 N C 1.891 177.432 175.510 0.053 0.000 1.024 132 N CA 1.409 54.465 53.050 0.009 0.000 0.852 132 N CB -0.079 38.415 38.487 0.011 0.000 1.003 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.724 122.030 121.223 0.139 0.000 2.131 133 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 133 L C 2.417 179.473 176.870 0.310 0.000 1.092 133 L CA 1.030 56.077 54.840 0.346 0.000 0.759 133 L CB -0.300 42.036 42.059 0.462 0.000 0.903 133 L HN 0.178 nan 8.230 nan 0.000 0.435 134 A N -0.968 121.850 122.820 -0.004 0.000 2.119 134 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 134 A C 1.367 178.746 177.584 -0.341 0.000 1.152 134 A CA 0.680 52.431 52.037 -0.476 0.000 0.708 134 A CB -0.142 18.358 19.000 -0.832 0.000 0.805 134 A HN 0.066 nan 8.150 nan 0.000 0.460 135 K N 1.671 122.003 120.400 -0.113 0.000 2.502 135 K HA 0.264 4.582 4.320 -0.002 0.000 0.244 135 K C -0.635 175.963 176.600 -0.004 0.000 1.249 135 K CA 0.305 56.555 56.287 -0.062 0.000 1.193 135 K CB -0.138 32.327 32.500 -0.058 0.000 1.674 135 K HN 0.481 nan 8.250 nan 0.000 0.302 136 S N -1.713 114.041 115.700 0.091 0.000 2.570 136 S HA 0.369 4.838 4.470 -0.002 0.000 0.270 136 S C 0.618 175.353 174.600 0.225 0.000 1.149 136 S CA -1.164 57.118 58.200 0.137 0.000 0.837 136 S CB 1.661 65.046 63.200 0.310 0.000 1.124 136 S HN 0.344 nan 8.310 nan 0.000 0.465 137 R N -0.181 120.438 120.500 0.198 0.000 2.096 137 R HA -0.161 4.177 4.340 -0.002 0.000 0.240 137 R C 1.941 178.420 176.300 0.299 0.000 1.139 137 R CA 2.349 58.573 56.100 0.206 0.000 0.952 137 R CB -0.545 29.859 30.300 0.172 0.000 0.854 137 R HN 0.809 nan 8.270 nan 0.000 0.436 138 W N 0.546 121.974 121.300 0.213 0.000 2.290 138 W HA -0.337 4.323 4.660 -0.001 0.000 0.323 138 W C 1.940 178.599 176.519 0.234 0.000 1.260 138 W CA 2.186 59.679 57.345 0.246 0.000 1.266 138 W CB -0.949 28.732 29.460 0.367 0.000 1.149 138 W HN 0.255 nan 8.180 nan 0.000 0.482 139 Y N 1.289 121.595 120.300 0.010 0.000 2.220 139 Y HA -0.135 4.414 4.550 -0.002 0.000 0.291 139 Y C 2.204 178.015 175.900 -0.149 0.000 1.129 139 Y CA 2.586 60.514 58.100 -0.288 0.000 1.161 139 Y CB -0.929 37.464 38.460 -0.111 0.000 0.997 139 Y HN -0.002 nan 8.280 nan 0.000 0.522 140 N N -0.398 118.399 118.700 0.162 0.000 2.166 140 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 140 N C 1.642 177.126 175.510 -0.043 0.000 1.019 140 N CA 1.326 54.410 53.050 0.057 0.000 0.856 140 N CB -0.138 38.420 38.487 0.119 0.000 0.993 140 N HN 0.265 nan 8.380 nan 0.000 0.426 141 Q N -0.401 119.390 119.800 -0.014 0.000 2.137 141 Q HA 0.083 4.421 4.340 -0.002 0.000 0.198 141 Q C 0.231 176.185 176.000 -0.077 0.000 0.960 141 Q CA 1.039 56.832 55.803 -0.017 0.000 0.847 141 Q CB 0.126 28.897 28.738 0.055 0.000 0.915 141 Q HN 0.434 nan 8.270 nan 0.000 0.448 142 T N -2.671 111.790 114.554 -0.156 0.000 3.504 142 T HA 0.318 4.667 4.350 -0.002 0.000 0.286 142 T C -2.333 172.142 174.700 -0.375 0.000 1.530 142 T CA -1.514 60.471 62.100 -0.193 0.000 1.652 142 T CB 1.220 70.030 68.868 -0.095 0.000 0.895 142 T HN -0.032 nan 8.240 nan 0.000 0.674 143 P HA -0.110 nan 4.420 nan 0.000 0.217 143 P C 1.110 178.119 177.300 -0.485 0.000 1.150 143 P CA 1.123 63.807 63.100 -0.694 0.000 0.832 143 P CB 0.115 31.418 31.700 -0.662 0.000 0.787 144 N N -0.425 118.100 118.700 -0.293 0.000 2.106 144 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 144 N C 2.131 177.535 175.510 -0.177 0.000 1.029 144 N CA 0.591 53.520 53.050 -0.203 0.000 0.848 144 N CB -0.350 38.052 38.487 -0.141 0.000 1.007 144 N HN 0.059 nan 8.380 nan 0.000 0.423 145 R N 1.275 121.685 120.500 -0.151 0.000 2.080 145 R HA -0.115 4.224 4.340 -0.002 0.000 0.236 145 R C 2.174 178.415 176.300 -0.098 0.000 1.137 145 R CA 1.585 57.643 56.100 -0.070 0.000 0.943 145 R CB -0.317 29.996 30.300 0.023 0.000 0.846 145 R HN 0.179 nan 8.270 nan 0.000 0.431 146 A N 2.171 124.766 122.820 -0.376 0.000 1.908 146 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 146 A C 2.095 179.557 177.584 -0.204 0.000 1.181 146 A CA 1.961 53.571 52.037 -0.712 0.000 0.627 146 A CB -0.646 17.527 19.000 -1.378 0.000 0.818 146 A HN 0.595 nan 8.150 nan 0.000 0.445 147 K N -0.611 119.702 120.400 -0.146 0.000 2.217 147 K HA -0.089 4.230 4.320 -0.002 0.000 0.202 147 K C 2.003 178.611 176.600 0.014 0.000 1.051 147 K CA 1.103 57.397 56.287 0.010 0.000 0.952 147 K CB -0.266 32.248 32.500 0.024 0.000 0.736 147 K HN 0.421 nan 8.250 nan 0.000 0.453 148 R N 0.758 121.230 120.500 -0.047 0.000 2.066 148 R HA -0.045 4.294 4.340 -0.002 0.000 0.232 148 R C 2.397 178.757 176.300 0.101 0.000 1.131 148 R CA 1.428 57.469 56.100 -0.099 0.000 0.955 148 R CB -0.359 29.727 30.300 -0.357 0.000 0.851 148 R HN 0.043 nan 8.270 nan 0.000 0.432 149 V N 1.353 121.385 119.914 0.198 0.000 2.358 149 V HA -0.219 3.899 4.120 -0.002 0.000 0.246 149 V C 2.257 178.472 176.094 0.202 0.000 1.047 149 V CA 1.613 64.052 62.300 0.231 0.000 1.035 149 V CB -0.351 31.722 31.823 0.417 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N -0.049 120.720 120.570 0.332 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 150 I C 2.552 178.812 176.117 0.239 0.000 1.100 150 I CA 1.813 63.342 61.300 0.383 0.000 1.374 150 I CB -0.593 37.612 38.000 0.343 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N 0.028 114.668 114.554 0.142 0.000 2.720 151 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 151 T C 1.882 176.606 174.700 0.040 0.000 1.037 151 T CA 2.031 64.184 62.100 0.088 0.000 1.144 151 T CB -0.346 68.557 68.868 0.058 0.000 0.864 151 T HN 0.392 nan 8.240 nan 0.000 0.444 152 T N 1.369 115.928 114.554 0.009 0.000 2.720 152 T HA -0.028 4.321 4.350 -0.002 0.000 0.268 152 T C 1.595 176.154 174.700 -0.235 0.000 1.037 152 T CA 1.114 63.119 62.100 -0.158 0.000 1.144 152 T CB -0.520 68.225 68.868 -0.204 0.000 0.864 152 T HN 0.416 nan 8.240 nan 0.000 0.444 153 F N 0.715 120.602 119.950 -0.105 0.000 2.206 153 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 153 F C 2.837 178.498 175.800 -0.231 0.000 1.090 153 F CA 0.448 58.353 58.000 -0.159 0.000 1.323 153 F CB -0.039 38.983 39.000 0.036 0.000 1.028 153 F HN -0.057 nan 8.300 nan 0.000 0.492 154 R N 0.195 120.765 120.500 0.116 0.000 2.073 154 R HA -0.161 4.177 4.340 -0.002 0.000 0.234 154 R C 2.263 178.487 176.300 -0.127 0.000 1.134 154 R CA 2.149 58.285 56.100 0.061 0.000 0.952 154 R CB -0.493 29.874 30.300 0.112 0.000 0.850 154 R HN 0.343 nan 8.270 nan 0.000 0.433 155 T N -4.540 109.917 114.554 -0.163 0.000 3.039 155 T HA 0.160 4.508 4.350 -0.002 0.000 0.250 155 T C 1.367 175.772 174.700 -0.491 0.000 1.052 155 T CA 0.728 62.708 62.100 -0.200 0.000 1.125 155 T CB 0.524 69.387 68.868 -0.008 0.000 0.908 155 T HN 0.406 nan 8.240 nan 0.000 0.473 156 G N 1.011 109.471 108.800 -0.566 0.000 2.148 156 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.254 156 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.254 156 G C -0.044 174.344 174.900 -0.854 0.000 0.981 156 G CA 0.548 45.211 45.100 -0.728 0.000 0.670 156 G HN 0.851 nan 8.290 nan 0.000 0.528 157 H N -3.126 115.759 119.070 -0.309 0.000 2.864 157 H HA 0.539 5.094 4.556 -0.002 0.000 0.354 157 H C -0.172 175.034 175.328 -0.204 0.000 1.208 157 H CA -1.132 54.770 56.048 -0.242 0.000 1.191 157 H CB 0.964 30.679 29.762 -0.079 0.000 1.889 157 H HN 0.117 nan 8.280 nan 0.000 0.574 158 W N 0.694 122.091 121.300 0.163 0.000 3.325 158 W HA 0.083 4.742 4.660 -0.002 0.000 0.370 158 W C 0.417 177.033 176.519 0.161 0.000 1.169 158 W CA -0.222 57.206 57.345 0.138 0.000 1.874 158 W CB 0.524 30.033 29.460 0.082 0.000 1.076 158 W HN 0.620 nan 8.180 nan 0.000 0.684 159 D N 0.688 121.275 120.400 0.313 0.000 2.182 159 D HA -0.198 4.440 4.640 -0.002 0.000 0.201 159 D C 2.190 178.579 176.300 0.148 0.000 0.986 159 D CA 1.489 55.605 54.000 0.194 0.000 0.847 159 D CB -0.537 40.331 40.800 0.114 0.000 0.942 159 D HN 0.230 nan 8.370 nan 0.000 0.467 160 A N -0.165 122.738 122.820 0.139 0.000 2.067 160 A HA -0.156 4.162 4.320 -0.002 0.000 0.219 160 A C 1.438 178.897 177.584 -0.208 0.000 1.158 160 A CA 0.875 52.880 52.037 -0.052 0.000 0.661 160 A CB -0.619 18.320 19.000 -0.102 0.000 0.801 160 A HN 0.277 nan 8.150 nan 0.000 0.452 161 Y N -1.655 118.723 120.300 0.130 0.000 2.449 161 Y HA 0.164 4.712 4.550 -0.002 0.000 0.254 161 Y C 2.080 178.008 175.900 0.046 0.000 1.140 161 Y CA 0.402 58.560 58.100 0.096 0.000 1.272 161 Y CB 0.415 38.953 38.460 0.130 0.000 1.114 161 Y HN 0.043 nan 8.280 nan 0.000 0.525 162 K N 0.744 121.237 120.400 0.155 0.000 2.031 162 K HA -0.062 4.256 4.320 -0.002 0.000 0.205 162 K C 1.546 178.171 176.600 0.042 0.000 1.049 162 K CA 0.947 57.287 56.287 0.087 0.000 0.939 162 K CB -0.444 32.103 32.500 0.077 0.000 0.717 162 K HN 0.236 nan 8.250 nan 0.000 0.438 163 N N 0.591 119.305 118.700 0.024 0.000 2.005 163 N HA -0.178 4.561 4.740 -0.002 0.000 0.199 163 N C 0.673 176.182 175.510 -0.002 0.000 1.054 163 N CA 0.929 53.978 53.050 -0.001 0.000 0.864 163 N CB -0.573 37.900 38.487 -0.024 0.000 1.063 163 N HN -0.001 nan 8.380 nan 0.000 0.428 164 L N 0.000 121.218 121.223 -0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.841 54.840 0.001 0.000 0.813 164 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502