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 3ma9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLLSGIVQQ QNNLLRAIEA QQHLLQLTVW GIKQLQARIL AGXXXXHTTW DATA SEQUENCE MEWDREINNY TSLIHSLIEE SQNQQEKNEQ ELLEXXXXGQ LLSGIVQQQN DATA SEQUENCE NLLRAIEAQQ HLLQLTVWGI KQLQARILXX XXXXXTTWME WDREINNYTS DATA SEQUENCE LIHSLIEESQ NQQEKNEQEL LEXXXXGQLL SGIVQQQNNL LRAIEAQQHL DATA SEQUENCE LQLTVWGIKQ LQARIL 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 Q N 1.372 121.172 119.800 0.001 0.000 2.230 2 Q HA -0.063 4.278 4.340 0.000 0.000 0.202 2 Q C 1.686 177.687 176.000 0.001 0.000 0.963 2 Q CA 1.619 57.422 55.803 0.001 0.000 0.866 2 Q CB 0.227 28.966 28.738 0.001 0.000 0.931 2 Q HN 0.767 nan 8.270 nan 0.000 0.452 3 L N 0.612 121.836 121.223 0.002 0.000 1.989 3 L HA -0.198 4.142 4.340 0.000 0.000 0.211 3 L C 1.907 178.779 176.870 0.002 0.000 1.071 3 L CA 1.735 56.576 54.840 0.002 0.000 0.749 3 L CB -0.297 41.763 42.059 0.002 0.000 0.890 3 L HN 0.167 nan 8.230 nan 0.000 0.431 4 L N -0.802 120.422 121.223 0.002 0.000 2.109 4 L HA -0.112 4.228 4.340 0.000 0.000 0.207 4 L C 2.667 179.538 176.870 0.001 0.000 1.086 4 L CA 1.161 56.002 54.840 0.002 0.000 0.760 4 L CB -0.838 41.221 42.059 0.001 0.000 0.910 4 L HN 0.478 nan 8.230 nan 0.000 0.437 5 S N 0.082 115.783 115.700 0.001 0.000 2.382 5 S HA -0.118 4.352 4.470 0.000 0.000 0.228 5 S C 2.099 176.699 174.600 0.001 0.000 1.027 5 S CA 0.970 59.171 58.200 0.001 0.000 0.991 5 S CB -1.091 62.109 63.200 0.001 0.000 0.823 5 S HN 0.431 nan 8.310 nan 0.000 0.469 6 G N 1.816 110.617 108.800 0.002 0.000 2.422 6 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 6 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 6 G C 1.386 176.288 174.900 0.003 0.000 1.146 6 G CA 0.910 46.011 45.100 0.002 0.000 0.769 6 G HN 0.565 nan 8.290 nan 0.000 0.547 7 I N 0.229 120.801 120.570 0.003 0.000 2.252 7 I HA -0.122 4.048 4.170 0.000 0.000 0.245 7 I C 2.749 178.868 176.117 0.003 0.000 1.102 7 I CA 0.378 61.680 61.300 0.003 0.000 1.385 7 I CB -0.168 37.834 38.000 0.003 0.000 1.064 7 I HN 0.013 nan 8.210 nan 0.000 0.414 8 V N 0.590 120.506 119.914 0.002 0.000 2.332 8 V HA -0.341 3.779 4.120 0.000 0.000 0.248 8 V C 2.471 178.566 176.094 0.002 0.000 1.055 8 V CA 2.150 64.451 62.300 0.002 0.000 1.038 8 V CB -0.741 31.082 31.823 0.001 0.000 0.651 8 V HN 0.532 nan 8.190 nan 0.000 0.450 9 Q N -0.301 119.500 119.800 0.001 0.000 2.050 9 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 9 Q C 2.392 178.393 176.000 0.002 0.000 0.980 9 Q CA 2.141 57.944 55.803 0.001 0.000 0.840 9 Q CB -0.181 28.557 28.738 0.001 0.000 0.898 9 Q HN 0.716 nan 8.270 nan 0.000 0.424 10 Q N -0.281 119.521 119.800 0.003 0.000 2.119 10 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 10 Q C 2.071 178.074 176.000 0.005 0.000 0.972 10 Q CA 1.486 57.292 55.803 0.004 0.000 0.847 10 Q CB 0.096 28.837 28.738 0.006 0.000 0.903 10 Q HN 0.529 nan 8.270 nan 0.000 0.433 11 Q N 0.104 119.907 119.800 0.005 0.000 2.084 11 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 11 Q C 2.001 178.004 176.000 0.004 0.000 0.978 11 Q CA 1.350 57.156 55.803 0.005 0.000 0.844 11 Q CB -0.285 28.455 28.738 0.005 0.000 0.898 11 Q HN 0.478 nan 8.270 nan 0.000 0.426 12 N N 0.826 119.527 118.700 0.002 0.000 2.104 12 N HA -0.211 4.530 4.740 0.000 0.000 0.190 12 N C 1.607 177.117 175.510 0.000 0.000 1.024 12 N CA 1.273 54.323 53.050 0.001 0.000 0.853 12 N CB -0.021 38.465 38.487 -0.001 0.000 1.008 12 N HN 0.150 nan 8.380 nan 0.000 0.424 13 N N 0.872 119.573 118.700 0.001 0.000 2.188 13 N HA -0.030 4.710 4.740 0.000 0.000 0.184 13 N C 1.925 177.437 175.510 0.003 0.000 1.018 13 N CA 0.678 53.728 53.050 0.001 0.000 0.858 13 N CB -0.231 38.257 38.487 0.001 0.000 0.989 13 N HN 0.284 nan 8.380 nan 0.000 0.426 14 L N -0.326 120.901 121.223 0.007 0.000 2.093 14 L HA -0.105 4.235 4.340 0.000 0.000 0.208 14 L C 2.131 179.008 176.870 0.011 0.000 1.085 14 L CA 0.515 55.361 54.840 0.011 0.000 0.755 14 L CB -0.443 41.624 42.059 0.013 0.000 0.904 14 L HN 0.236 nan 8.230 nan 0.000 0.435 15 L N 0.369 121.597 121.223 0.008 0.000 2.056 15 L HA -0.181 4.159 4.340 0.000 0.000 0.207 15 L C 2.729 179.602 176.870 0.005 0.000 1.078 15 L CA 1.629 56.473 54.840 0.008 0.000 0.749 15 L CB -0.629 41.433 42.059 0.005 0.000 0.901 15 L HN 0.119 nan 8.230 nan 0.000 0.433 16 R N -0.259 120.241 120.500 0.000 0.000 2.083 16 R HA -0.191 4.149 4.340 0.000 0.000 0.237 16 R C 2.153 178.452 176.300 -0.002 0.000 1.137 16 R CA 1.678 57.774 56.100 -0.005 0.000 0.951 16 R CB -0.519 29.776 30.300 -0.009 0.000 0.851 16 R HN 0.505 nan 8.270 nan 0.000 0.434 17 A N 0.834 123.655 122.820 0.002 0.000 1.933 17 A HA -0.140 4.180 4.320 0.000 0.000 0.218 17 A C 2.181 179.775 177.584 0.017 0.000 1.175 17 A CA 1.517 53.558 52.037 0.007 0.000 0.628 17 A CB -0.487 18.518 19.000 0.009 0.000 0.814 17 A HN 0.414 nan 8.150 nan 0.000 0.444 18 I N -0.423 120.159 120.570 0.021 0.000 2.226 18 I HA -0.257 3.913 4.170 0.000 0.000 0.245 18 I C 2.507 178.645 176.117 0.035 0.000 1.100 18 I CA 1.565 62.884 61.300 0.032 0.000 1.374 18 I CB -0.350 37.670 38.000 0.032 0.000 1.057 18 I HN 0.434 nan 8.210 nan 0.000 0.413 19 E N 0.793 121.006 120.200 0.021 0.000 2.077 19 E HA -0.232 4.118 4.350 0.000 0.000 0.193 19 E C 2.324 178.946 176.600 0.038 0.000 0.989 19 E CA 1.331 57.741 56.400 0.017 0.000 0.800 19 E CB -0.227 29.470 29.700 -0.005 0.000 0.746 19 E HN 0.529 nan 8.360 nan 0.000 0.452 20 A N 1.238 124.072 122.820 0.022 0.000 1.933 20 A HA -0.229 4.091 4.320 0.000 0.000 0.218 20 A C 2.036 179.665 177.584 0.074 0.000 1.175 20 A CA 1.275 53.326 52.037 0.024 0.000 0.628 20 A CB -0.328 18.665 19.000 -0.011 0.000 0.814 20 A HN 0.178 nan 8.150 nan 0.000 0.444 21 Q N -1.411 118.426 119.800 0.061 0.000 2.172 21 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 21 Q C 2.262 178.318 176.000 0.093 0.000 0.964 21 Q CA 1.382 57.227 55.803 0.070 0.000 0.855 21 Q CB -0.120 28.650 28.738 0.053 0.000 0.918 21 Q HN 0.700 nan 8.270 nan 0.000 0.444 22 Q N 0.367 120.224 119.800 0.095 0.000 2.084 22 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 22 Q C 1.657 177.725 176.000 0.114 0.000 0.978 22 Q CA 1.879 57.745 55.803 0.106 0.000 0.844 22 Q CB -0.284 28.509 28.738 0.091 0.000 0.898 22 Q HN 0.517 nan 8.270 nan 0.000 0.426 23 H N -0.573 118.512 119.070 0.025 0.000 2.290 23 H HA -0.097 4.459 4.556 0.000 0.000 0.298 23 H C 1.877 177.224 175.328 0.032 0.000 1.087 23 H CA 2.004 58.061 56.048 0.015 0.000 1.291 23 H CB -0.261 29.495 29.762 -0.009 0.000 1.369 23 H HN 0.307 nan 8.280 nan 0.000 0.492 24 L N -0.126 121.208 121.223 0.184 0.000 2.017 24 L HA -0.184 4.156 4.340 0.000 0.000 0.208 24 L C 2.403 179.323 176.870 0.083 0.000 1.073 24 L CA 1.321 56.238 54.840 0.129 0.000 0.745 24 L CB -0.405 41.725 42.059 0.119 0.000 0.894 24 L HN 0.421 nan 8.230 nan 0.000 0.432 25 L N -0.622 120.654 121.223 0.089 0.000 2.013 25 L HA -0.333 4.008 4.340 0.000 0.000 0.212 25 L C 2.638 179.566 176.870 0.096 0.000 1.073 25 L CA 1.545 56.443 54.840 0.096 0.000 0.753 25 L CB -0.271 41.845 42.059 0.095 0.000 0.890 25 L HN 0.358 nan 8.230 nan 0.000 0.432 26 Q N -0.762 119.077 119.800 0.064 0.000 2.135 26 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 26 Q C 2.012 178.069 176.000 0.096 0.000 0.981 26 Q CA 1.523 57.370 55.803 0.074 0.000 0.856 26 Q CB -0.095 28.637 28.738 -0.009 0.000 0.902 26 Q HN 0.257 nan 8.270 nan 0.000 0.425 27 L N -0.253 120.972 121.223 0.003 0.000 2.056 27 L HA -0.145 4.195 4.340 0.000 0.000 0.207 27 L C 2.474 179.436 176.870 0.153 0.000 1.078 27 L CA 2.290 57.153 54.840 0.037 0.000 0.749 27 L CB -1.576 40.475 42.059 -0.013 0.000 0.901 27 L HN 0.485 nan 8.230 nan 0.000 0.433 28 T N -4.035 110.606 114.554 0.145 0.000 2.746 28 T HA -0.159 4.191 4.350 0.000 0.000 0.267 28 T C 1.949 176.789 174.700 0.233 0.000 1.039 28 T CA 1.488 63.693 62.100 0.174 0.000 1.142 28 T CB -0.943 68.025 68.868 0.166 0.000 0.866 28 T HN 0.065 nan 8.240 nan 0.000 0.444 29 V N -0.117 119.946 119.914 0.249 0.000 2.287 29 V HA -0.128 3.992 4.120 0.000 0.000 0.248 29 V C 2.372 178.664 176.094 0.329 0.000 1.053 29 V CA 1.743 64.223 62.300 0.299 0.000 1.027 29 V CB -0.935 31.006 31.823 0.197 0.000 0.646 29 V HN 0.622 nan 8.190 nan 0.000 0.447 30 W N 0.996 122.359 121.300 0.105 0.000 2.355 30 W HA -0.137 4.523 4.660 0.000 0.000 0.309 30 W C 2.362 178.926 176.519 0.075 0.000 1.206 30 W CA 2.015 59.408 57.345 0.080 0.000 1.284 30 W CB -0.725 28.756 29.460 0.035 0.000 1.145 30 W HN 0.383 nan 8.180 nan 0.000 0.502 31 G N 0.760 109.755 108.800 0.324 0.000 2.440 31 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 31 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 31 G C 1.533 176.494 174.900 0.103 0.000 1.154 31 G CA 1.290 46.500 45.100 0.184 0.000 0.767 31 G HN 0.272 nan 8.290 nan 0.000 0.552 32 I N 0.186 120.841 120.570 0.142 0.000 2.226 32 I HA -0.134 4.036 4.170 0.000 0.000 0.245 32 I C 2.811 178.937 176.117 0.014 0.000 1.100 32 I CA 1.191 62.552 61.300 0.101 0.000 1.374 32 I CB -0.125 38.025 38.000 0.251 0.000 1.057 32 I HN 0.110 nan 8.210 nan 0.000 0.413 33 K N 0.386 120.828 120.400 0.071 0.000 2.097 33 K HA -0.213 4.107 4.320 0.000 0.000 0.206 33 K C 2.165 178.677 176.600 -0.147 0.000 1.049 33 K CA 1.356 57.610 56.287 -0.056 0.000 0.933 33 K CB -0.143 32.301 32.500 -0.093 0.000 0.717 33 K HN 0.389 nan 8.250 nan 0.000 0.442 34 Q N 0.582 120.324 119.800 -0.098 0.000 2.050 34 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 34 Q C 2.189 178.127 176.000 -0.102 0.000 0.980 34 Q CA 1.284 57.041 55.803 -0.076 0.000 0.840 34 Q CB -0.148 28.596 28.738 0.010 0.000 0.898 34 Q HN 0.274 nan 8.270 nan 0.000 0.424 35 L N 0.353 121.513 121.223 -0.106 0.000 2.046 35 L HA -0.241 4.099 4.340 0.000 0.000 0.208 35 L C 2.643 179.380 176.870 -0.222 0.000 1.077 35 L CA 1.181 55.936 54.840 -0.141 0.000 0.747 35 L CB -0.349 41.631 42.059 -0.130 0.000 0.896 35 L HN 0.240 nan 8.230 nan 0.000 0.432 36 Q N 0.504 120.109 119.800 -0.325 0.000 2.084 36 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 36 Q C 2.126 177.874 176.000 -0.420 0.000 0.978 36 Q CA 2.070 57.549 55.803 -0.539 0.000 0.844 36 Q CB -0.318 27.836 28.738 -0.973 0.000 0.898 36 Q HN 0.413 nan 8.270 nan 0.000 0.426 37 A N -0.160 122.481 122.820 -0.299 0.000 2.019 37 A HA -0.141 4.179 4.320 0.000 0.000 0.219 37 A C 2.121 179.608 177.584 -0.160 0.000 1.164 37 A CA 1.593 53.505 52.037 -0.210 0.000 0.644 37 A CB -0.434 18.473 19.000 -0.155 0.000 0.805 37 A HN 0.350 nan 8.150 nan 0.000 0.449 38 R N -0.555 119.852 120.500 -0.155 0.000 2.064 38 R HA 0.229 4.569 4.340 0.000 0.000 0.221 38 R C 1.813 178.036 176.300 -0.127 0.000 1.136 38 R CA 1.218 57.247 56.100 -0.117 0.000 0.980 38 R CB -0.355 29.887 30.300 -0.097 0.000 0.876 38 R HN 0.477 nan 8.270 nan 0.000 0.437 39 I N 0.078 120.551 120.570 -0.162 0.000 2.333 39 I HA -0.052 4.118 4.170 0.000 0.000 0.246 39 I C -0.016 176.000 176.117 -0.169 0.000 1.106 39 I CA 0.359 61.566 61.300 -0.154 0.000 1.411 39 I CB 0.118 38.017 38.000 -0.167 0.000 1.082 39 I HN 0.091 nan 8.210 nan 0.000 0.420 40 L N 1.039 122.113 121.223 -0.248 0.000 3.671 40 L HA -0.204 4.136 4.340 0.000 0.000 0.609 40 L C 0.415 177.169 176.870 -0.194 0.000 1.251 40 L CA 0.272 54.957 54.840 -0.259 0.000 0.934 40 L CB -1.886 40.081 42.059 -0.153 0.000 1.496 40 L HN 0.272 nan 8.230 nan 0.000 0.854 41 A N 1.501 124.178 122.820 -0.238 0.000 2.520 41 A HA 0.532 4.852 4.320 0.000 0.000 0.245 41 A C 1.433 179.077 177.584 0.100 0.000 1.072 41 A CA 0.792 52.806 52.037 -0.038 0.000 0.761 41 A CB -0.164 18.880 19.000 0.073 0.000 1.004 41 A HN 1.976 nan 8.150 nan 0.000 0.499 48 T N -0.479 114.275 114.554 0.334 0.000 2.788 48 T HA -0.086 4.264 4.350 0.000 0.000 0.268 48 T C 1.684 176.465 174.700 0.135 0.000 1.044 48 T CA 2.059 64.295 62.100 0.226 0.000 1.139 48 T CB -0.785 68.180 68.868 0.162 0.000 0.867 48 T HN 0.257 nan 8.240 nan 0.000 0.454 49 T N 0.216 114.845 114.554 0.126 0.000 2.788 49 T HA -0.075 4.275 4.350 0.000 0.000 0.268 49 T C 1.361 176.044 174.700 -0.029 0.000 1.044 49 T CA 1.341 63.454 62.100 0.022 0.000 1.139 49 T CB -0.538 68.358 68.868 0.047 0.000 0.867 49 T HN 0.602 nan 8.240 nan 0.000 0.454 50 W N 0.574 121.910 121.300 0.060 0.000 2.476 50 W HA 0.154 4.814 4.660 0.000 0.000 0.281 50 W C 2.288 178.864 176.519 0.094 0.000 1.230 50 W CA 0.036 57.422 57.345 0.069 0.000 1.287 50 W CB -0.281 29.126 29.460 -0.088 0.000 1.108 50 W HN 0.090 nan 8.180 nan 0.000 0.567 51 M N 0.140 119.849 119.600 0.181 0.000 2.175 51 M HA -0.145 4.335 4.480 0.000 0.000 0.264 51 M C 1.609 177.976 176.300 0.112 0.000 1.063 51 M CA 1.577 56.955 55.300 0.130 0.000 1.119 51 M CB -1.417 31.250 32.600 0.110 0.000 1.377 51 M HN 0.126 nan 8.290 nan 0.000 0.415 52 E N -1.489 118.755 120.200 0.074 0.000 2.107 52 E HA -0.216 4.134 4.350 0.000 0.000 0.191 52 E C 1.761 178.357 176.600 -0.007 0.000 0.982 52 E CA 0.938 57.344 56.400 0.010 0.000 0.809 52 E CB -0.296 29.382 29.700 -0.036 0.000 0.756 52 E HN 0.560 nan 8.360 nan 0.000 0.459 53 W N 2.543 123.703 121.300 -0.232 0.000 2.317 53 W HA -0.294 4.366 4.660 0.000 0.000 0.318 53 W C 1.886 178.359 176.519 -0.077 0.000 1.227 53 W CA 2.351 59.537 57.345 -0.265 0.000 1.269 53 W CB -0.407 28.841 29.460 -0.354 0.000 1.155 53 W HN 0.050 nan 8.180 nan 0.000 0.484 54 D N -0.546 119.952 120.400 0.163 0.000 2.123 54 D HA -0.260 4.380 4.640 0.000 0.000 0.196 54 D C 2.310 178.544 176.300 -0.109 0.000 0.992 54 D CA 2.037 56.032 54.000 -0.010 0.000 0.833 54 D CB -0.426 40.478 40.800 0.174 0.000 0.954 54 D HN 0.154 nan 8.370 nan 0.000 0.455 55 R N 0.189 120.662 120.500 -0.045 0.000 2.073 55 R HA -0.130 4.210 4.340 0.000 0.000 0.234 55 R C 2.274 178.531 176.300 -0.072 0.000 1.134 55 R CA 1.504 57.575 56.100 -0.048 0.000 0.952 55 R CB -0.150 30.140 30.300 -0.017 0.000 0.850 55 R HN 0.278 nan 8.270 nan 0.000 0.433 56 E N 0.181 120.324 120.200 -0.095 0.000 2.077 56 E HA -0.196 4.154 4.350 0.000 0.000 0.193 56 E C 2.060 178.624 176.600 -0.060 0.000 0.989 56 E CA 1.158 57.534 56.400 -0.041 0.000 0.800 56 E CB 0.006 29.657 29.700 -0.083 0.000 0.746 56 E HN 0.324 nan 8.360 nan 0.000 0.452 57 I N 1.939 122.325 120.570 -0.307 0.000 2.151 57 I HA -0.310 3.860 4.170 0.000 0.000 0.243 57 I C 1.945 177.974 176.117 -0.147 0.000 1.080 57 I CA 1.342 62.441 61.300 -0.334 0.000 1.339 57 I CB -1.131 36.490 38.000 -0.631 0.000 1.039 57 I HN 0.160 nan 8.210 nan 0.000 0.409 58 N N 1.240 119.857 118.700 -0.138 0.000 2.188 58 N HA -0.145 4.595 4.740 0.000 0.000 0.184 58 N C 1.529 176.981 175.510 -0.096 0.000 1.018 58 N CA 1.006 53.995 53.050 -0.103 0.000 0.858 58 N CB -0.504 37.933 38.487 -0.082 0.000 0.989 58 N HN 0.399 nan 8.380 nan 0.000 0.426 59 N N 0.441 119.101 118.700 -0.067 0.000 2.058 59 N HA -0.122 4.618 4.740 0.000 0.000 0.191 59 N C 1.736 177.125 175.510 -0.202 0.000 1.037 59 N CA 1.002 53.981 53.050 -0.119 0.000 0.848 59 N CB -0.686 37.743 38.487 -0.096 0.000 1.021 59 N HN 0.368 nan 8.380 nan 0.000 0.422 60 Y N 1.317 121.569 120.300 -0.080 0.000 2.242 60 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 60 Y C 2.602 178.451 175.900 -0.085 0.000 1.137 60 Y CA 1.199 59.269 58.100 -0.050 0.000 1.181 60 Y CB -0.571 37.897 38.460 0.012 0.000 0.989 60 Y HN 0.048 nan 8.280 nan 0.000 0.527 61 T N -0.936 113.600 114.554 -0.030 0.000 2.684 61 T HA -0.204 4.146 4.350 0.000 0.000 0.267 61 T C 2.160 176.597 174.700 -0.439 0.000 1.036 61 T CA 1.739 63.716 62.100 -0.205 0.000 1.148 61 T CB -0.425 68.315 68.868 -0.214 0.000 0.863 61 T HN 0.277 nan 8.240 nan 0.000 0.436 62 S N 1.289 116.806 115.700 -0.306 0.000 2.356 62 S HA -0.068 4.402 4.470 0.000 0.000 0.223 62 S C 1.949 176.460 174.600 -0.149 0.000 1.032 62 S CA 0.885 58.939 58.200 -0.244 0.000 1.005 62 S CB -0.551 62.554 63.200 -0.159 0.000 0.867 62 S HN 0.301 nan 8.310 nan 0.000 0.449 63 L N 2.013 123.142 121.223 -0.157 0.000 2.012 63 L HA -0.051 4.289 4.340 0.000 0.000 0.210 63 L C 1.935 178.796 176.870 -0.015 0.000 1.073 63 L CA 1.658 56.426 54.840 -0.121 0.000 0.748 63 L CB -0.677 41.240 42.059 -0.236 0.000 0.891 63 L HN 0.288 nan 8.230 nan 0.000 0.431 64 I N -0.989 119.603 120.570 0.036 0.000 2.208 64 I HA -0.335 3.836 4.170 0.000 0.000 0.245 64 I C 2.438 178.689 176.117 0.222 0.000 1.097 64 I CA 1.206 62.590 61.300 0.139 0.000 1.363 64 I CB -0.620 37.493 38.000 0.189 0.000 1.051 64 I HN 0.371 nan 8.210 nan 0.000 0.413 65 H N 0.261 119.339 119.070 0.014 0.000 2.352 65 H HA -0.106 4.450 4.556 0.000 0.000 0.299 65 H C 2.575 177.904 175.328 0.003 0.000 1.097 65 H CA 1.438 57.493 56.048 0.012 0.000 1.311 65 H CB -0.644 29.124 29.762 0.011 0.000 1.377 65 H HN 0.222 nan 8.280 nan 0.000 0.504 66 S N 0.303 116.075 115.700 0.120 0.000 2.368 66 S HA -0.064 4.406 4.470 0.000 0.000 0.224 66 S C 2.373 176.996 174.600 0.038 0.000 1.029 66 S CA 0.837 59.068 58.200 0.053 0.000 0.988 66 S CB -0.272 62.937 63.200 0.015 0.000 0.838 66 S HN 0.259 nan 8.310 nan 0.000 0.462 67 L N 0.885 122.133 121.223 0.041 0.000 2.046 67 L HA -0.085 4.255 4.340 0.000 0.000 0.208 67 L C 2.221 179.111 176.870 0.033 0.000 1.077 67 L CA 1.152 56.012 54.840 0.033 0.000 0.747 67 L CB -0.625 41.456 42.059 0.038 0.000 0.896 67 L HN 0.285 nan 8.230 nan 0.000 0.432 68 I N -0.349 120.247 120.570 0.044 0.000 2.315 68 I HA -0.247 3.923 4.170 0.000 0.000 0.248 68 I C 2.480 178.604 176.117 0.012 0.000 1.117 68 I CA 1.260 62.574 61.300 0.024 0.000 1.404 68 I CB -0.176 37.830 38.000 0.009 0.000 1.071 68 I HN 0.287 nan 8.210 nan 0.000 0.419 69 E N 0.228 120.439 120.200 0.017 0.000 2.072 69 E HA -0.251 4.099 4.350 0.000 0.000 0.190 69 E C 1.990 178.596 176.600 0.009 0.000 0.982 69 E CA 0.945 57.351 56.400 0.010 0.000 0.803 69 E CB 0.006 29.716 29.700 0.016 0.000 0.755 69 E HN 0.286 nan 8.360 nan 0.000 0.453 70 E N 0.885 121.091 120.200 0.011 0.000 2.077 70 E HA -0.127 4.223 4.350 0.000 0.000 0.193 70 E C 1.972 178.576 176.600 0.006 0.000 0.989 70 E CA 1.361 57.765 56.400 0.007 0.000 0.800 70 E CB -0.123 29.581 29.700 0.006 0.000 0.746 70 E HN -0.017 nan 8.360 nan 0.000 0.452 71 S N 0.349 116.055 115.700 0.009 0.000 2.382 71 S HA -0.188 4.282 4.470 0.000 0.000 0.228 71 S C 1.914 176.517 174.600 0.004 0.000 1.027 71 S CA 1.286 59.490 58.200 0.007 0.000 0.991 71 S CB -0.274 62.932 63.200 0.010 0.000 0.823 71 S HN 0.361 nan 8.310 nan 0.000 0.469 72 Q N 1.017 120.819 119.800 0.002 0.000 2.084 72 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 72 Q C 1.892 177.892 176.000 -0.000 0.000 0.978 72 Q CA 1.137 56.940 55.803 -0.001 0.000 0.844 72 Q CB -0.198 28.538 28.738 -0.004 0.000 0.898 72 Q HN 0.427 nan 8.270 nan 0.000 0.426 73 N N 0.481 119.182 118.700 0.001 0.000 2.084 73 N HA -0.196 4.544 4.740 0.000 0.000 0.190 73 N C 1.710 177.221 175.510 0.000 0.000 1.030 73 N CA 1.236 54.286 53.050 0.000 0.000 0.849 73 N CB -0.301 38.187 38.487 0.001 0.000 1.012 73 N HN 0.160 nan 8.380 nan 0.000 0.423 74 Q N 0.994 120.795 119.800 0.001 0.000 2.124 74 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 74 Q C 1.953 177.954 176.000 0.001 0.000 0.977 74 Q CA 1.430 57.234 55.803 0.001 0.000 0.850 74 Q CB -0.352 28.387 28.738 0.002 0.000 0.901 74 Q HN 0.264 nan 8.270 nan 0.000 0.429 75 Q N 0.562 120.362 119.800 0.001 0.000 2.061 75 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 75 Q C 1.692 177.692 176.000 -0.000 0.000 0.984 75 Q CA 2.295 58.098 55.803 0.000 0.000 0.846 75 Q CB -0.157 28.581 28.738 0.000 0.000 0.902 75 Q HN 0.581 nan 8.270 nan 0.000 0.421 76 E N -0.187 120.012 120.200 -0.001 0.000 2.085 76 E HA -0.202 4.148 4.350 0.000 0.000 0.194 76 E C 2.025 178.624 176.600 -0.001 0.000 0.994 76 E CA 1.356 57.755 56.400 -0.001 0.000 0.801 76 E CB -0.067 29.632 29.700 -0.002 0.000 0.743 76 E HN 0.314 nan 8.360 nan 0.000 0.453 77 K N 0.535 120.935 120.400 -0.001 0.000 2.026 77 K HA -0.114 4.206 4.320 0.000 0.000 0.208 77 K C 1.932 178.532 176.600 -0.000 0.000 1.048 77 K CA 1.241 57.528 56.287 -0.001 0.000 0.929 77 K CB -0.091 32.409 32.500 -0.000 0.000 0.713 77 K HN 0.032 nan 8.250 nan 0.000 0.439 78 N N 1.309 120.009 118.700 -0.000 0.000 2.166 78 N HA -0.162 4.578 4.740 0.000 0.000 0.186 78 N C 1.494 177.004 175.510 -0.000 0.000 1.019 78 N CA 1.272 54.322 53.050 0.000 0.000 0.856 78 N CB -0.153 38.335 38.487 0.001 0.000 0.993 78 N HN 0.333 nan 8.380 nan 0.000 0.426 79 E N 0.216 120.416 120.200 -0.000 0.000 2.150 79 E HA -0.128 4.222 4.350 0.000 0.000 0.193 79 E C 1.777 178.377 176.600 -0.001 0.000 0.985 79 E CA 0.554 56.954 56.400 -0.001 0.000 0.814 79 E CB 0.053 29.752 29.700 -0.001 0.000 0.752 79 E HN 0.240 nan 8.360 nan 0.000 0.466 80 Q N 0.721 120.520 119.800 -0.001 0.000 2.050 80 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 80 Q C 2.007 178.006 176.000 -0.001 0.000 0.980 80 Q CA 1.169 56.972 55.803 -0.001 0.000 0.840 80 Q CB -0.038 28.699 28.738 -0.001 0.000 0.898 80 Q HN 0.226 nan 8.270 nan 0.000 0.424 81 E N 0.488 120.688 120.200 -0.001 0.000 2.118 81 E HA -0.138 4.212 4.350 0.000 0.000 0.195 81 E C 2.222 178.822 176.600 -0.000 0.000 0.992 81 E CA 0.501 56.901 56.400 -0.000 0.000 0.804 81 E CB -0.282 29.418 29.700 -0.000 0.000 0.741 81 E HN 0.353 nan 8.360 nan 0.000 0.458 82 L N 0.060 121.283 121.223 -0.000 0.000 2.043 82 L HA -0.247 4.093 4.340 0.000 0.000 0.212 82 L C 2.361 179.231 176.870 -0.000 0.000 1.075 82 L CA 0.814 55.653 54.840 -0.000 0.000 0.752 82 L CB -0.366 41.693 42.059 -0.000 0.000 0.891 82 L HN 0.164 nan 8.230 nan 0.000 0.432 83 L N -0.526 120.697 121.223 -0.001 0.000 2.141 83 L HA -0.080 4.261 4.340 0.000 0.000 0.209 83 L C 1.471 178.341 176.870 -0.001 0.000 1.094 83 L CA 1.085 55.925 54.840 -0.001 0.000 0.763 83 L CB -0.595 41.464 42.059 -0.001 0.000 0.908 83 L HN 0.165 nan 8.230 nan 0.000 0.437 90 Q N -0.422 119.378 119.800 -0.000 0.000 2.167 90 Q HA 0.137 4.477 4.340 0.000 0.000 0.202 90 Q C 2.514 178.514 176.000 -0.000 0.000 0.970 90 Q CA 0.820 56.623 55.803 -0.000 0.000 0.855 90 Q CB -0.002 28.736 28.738 -0.001 0.000 0.911 90 Q HN 0.410 nan 8.270 nan 0.000 0.438 91 L N 0.263 121.486 121.223 -0.000 0.000 2.005 91 L HA -0.200 4.140 4.340 0.000 0.000 0.207 91 L C 2.027 178.898 176.870 0.000 0.000 1.072 91 L CA 0.914 55.755 54.840 0.000 0.000 0.744 91 L CB -0.176 41.884 42.059 0.000 0.000 0.895 91 L HN 0.300 nan 8.230 nan 0.000 0.433 92 L N -0.453 120.770 121.223 0.000 0.000 2.046 92 L HA -0.216 4.124 4.340 0.000 0.000 0.208 92 L C 2.901 179.772 176.870 0.000 0.000 1.077 92 L CA 1.922 56.762 54.840 0.001 0.000 0.747 92 L CB -1.541 40.518 42.059 0.000 0.000 0.896 92 L HN 0.308 nan 8.230 nan 0.000 0.432 93 S N -0.368 115.332 115.700 0.000 0.000 2.356 93 S HA -0.135 4.335 4.470 0.000 0.000 0.223 93 S C 2.092 176.692 174.600 0.000 0.000 1.032 93 S CA 1.393 59.593 58.200 -0.000 0.000 1.005 93 S CB -0.468 62.732 63.200 -0.001 0.000 0.867 93 S HN 0.492 nan 8.310 nan 0.000 0.449 94 G N 1.141 109.941 108.800 0.000 0.000 2.432 94 G HA2 -0.089 3.871 3.960 0.000 0.000 0.219 94 G HA3 -0.089 3.871 3.960 0.000 0.000 0.219 94 G C 1.433 176.334 174.900 0.001 0.000 1.135 94 G CA 0.862 45.963 45.100 0.000 0.000 0.767 94 G HN 0.578 nan 8.290 nan 0.000 0.550 95 I N 0.284 120.855 120.570 0.001 0.000 2.252 95 I HA -0.135 4.035 4.170 0.000 0.000 0.245 95 I C 2.737 178.855 176.117 0.002 0.000 1.102 95 I CA 0.425 61.726 61.300 0.002 0.000 1.385 95 I CB -0.119 37.882 38.000 0.002 0.000 1.064 95 I HN 0.025 nan 8.210 nan 0.000 0.414 96 V N 0.352 120.267 119.914 0.001 0.000 2.343 96 V HA -0.298 3.822 4.120 0.000 0.000 0.247 96 V C 2.424 178.519 176.094 0.001 0.000 1.051 96 V CA 1.880 64.180 62.300 0.001 0.000 1.036 96 V CB -0.660 31.163 31.823 0.001 0.000 0.654 96 V HN 0.421 nan 8.190 nan 0.000 0.451 97 Q N 0.275 120.076 119.800 0.001 0.000 2.119 97 Q HA -0.229 4.111 4.340 0.000 0.000 0.201 97 Q C 2.143 178.145 176.000 0.002 0.000 0.972 97 Q CA 1.934 57.738 55.803 0.001 0.000 0.847 97 Q CB -0.465 28.274 28.738 0.000 0.000 0.903 97 Q HN 0.656 nan 8.270 nan 0.000 0.433 98 Q N -0.111 119.691 119.800 0.003 0.000 2.167 98 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 98 Q C 1.884 177.888 176.000 0.006 0.000 0.970 98 Q CA 1.758 57.564 55.803 0.004 0.000 0.855 98 Q CB -0.036 28.705 28.738 0.004 0.000 0.911 98 Q HN 0.552 nan 8.270 nan 0.000 0.438 99 Q N -0.423 119.380 119.800 0.005 0.000 2.119 99 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 99 Q C 1.911 177.915 176.000 0.006 0.000 0.972 99 Q CA 1.175 56.982 55.803 0.006 0.000 0.847 99 Q CB -0.218 28.522 28.738 0.005 0.000 0.903 99 Q HN 0.512 nan 8.270 nan 0.000 0.433 100 N N 0.764 119.467 118.700 0.004 0.000 2.106 100 N HA -0.162 4.578 4.740 0.000 0.000 0.188 100 N C 1.351 176.865 175.510 0.006 0.000 1.029 100 N CA 1.061 54.113 53.050 0.003 0.000 0.848 100 N CB 0.055 38.543 38.487 0.001 0.000 1.007 100 N HN 0.210 nan 8.380 nan 0.000 0.423 101 N N 1.325 120.030 118.700 0.007 0.000 2.069 101 N HA -0.131 4.609 4.740 0.000 0.000 0.191 101 N C 1.969 177.489 175.510 0.015 0.000 1.031 101 N CA 0.816 53.872 53.050 0.010 0.000 0.852 101 N CB -0.589 37.903 38.487 0.009 0.000 1.018 101 N HN 0.335 nan 8.380 nan 0.000 0.423 102 L N 0.054 121.285 121.223 0.015 0.000 2.093 102 L HA -0.094 4.246 4.340 0.000 0.000 0.208 102 L C 2.240 179.123 176.870 0.021 0.000 1.085 102 L CA 0.459 55.311 54.840 0.019 0.000 0.755 102 L CB -0.368 41.700 42.059 0.016 0.000 0.904 102 L HN 0.133 nan 8.230 nan 0.000 0.435 103 L N -0.261 120.972 121.223 0.016 0.000 2.056 103 L HA -0.144 4.196 4.340 0.000 0.000 0.207 103 L C 2.797 179.679 176.870 0.019 0.000 1.078 103 L CA 1.614 56.462 54.840 0.014 0.000 0.749 103 L CB -0.565 41.498 42.059 0.006 0.000 0.901 103 L HN 0.092 nan 8.230 nan 0.000 0.433 104 R N -0.015 120.496 120.500 0.019 0.000 2.081 104 R HA -0.091 4.249 4.340 0.000 0.000 0.235 104 R C 2.209 178.535 176.300 0.043 0.000 1.131 104 R CA 1.401 57.516 56.100 0.025 0.000 0.960 104 R CB -1.179 29.131 30.300 0.017 0.000 0.856 104 R HN 0.533 nan 8.270 nan 0.000 0.436 105 A N 1.331 124.176 122.820 0.043 0.000 1.908 105 A HA -0.149 4.171 4.320 0.000 0.000 0.218 105 A C 2.296 179.920 177.584 0.067 0.000 1.181 105 A CA 1.331 53.403 52.037 0.059 0.000 0.627 105 A CB -0.528 18.503 19.000 0.051 0.000 0.818 105 A HN 0.201 nan 8.150 nan 0.000 0.445 106 I N -0.513 120.088 120.570 0.053 0.000 2.252 106 I HA -0.248 3.922 4.170 0.000 0.000 0.245 106 I C 2.478 178.630 176.117 0.059 0.000 1.102 106 I CA 1.549 62.881 61.300 0.053 0.000 1.385 106 I CB -0.365 37.659 38.000 0.039 0.000 1.064 106 I HN 0.423 nan 8.210 nan 0.000 0.414 107 E N 0.878 121.110 120.200 0.054 0.000 2.077 107 E HA -0.206 4.144 4.350 0.000 0.000 0.193 107 E C 2.357 179.020 176.600 0.105 0.000 0.989 107 E CA 1.322 57.756 56.400 0.057 0.000 0.800 107 E CB -0.226 29.496 29.700 0.037 0.000 0.746 107 E HN 0.518 nan 8.360 nan 0.000 0.452 108 A N 1.153 124.058 122.820 0.141 0.000 1.898 108 A HA -0.236 4.084 4.320 0.000 0.000 0.216 108 A C 2.063 179.768 177.584 0.201 0.000 1.181 108 A CA 1.317 53.504 52.037 0.250 0.000 0.620 108 A CB -0.406 18.738 19.000 0.240 0.000 0.819 108 A HN 0.157 nan 8.150 nan 0.000 0.442 109 Q N -1.257 118.624 119.800 0.135 0.000 2.124 109 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 109 Q C 2.296 178.339 176.000 0.073 0.000 0.977 109 Q CA 1.714 57.578 55.803 0.102 0.000 0.850 109 Q CB -0.133 28.659 28.738 0.089 0.000 0.901 109 Q HN 0.771 nan 8.270 nan 0.000 0.429 110 Q N -0.055 119.789 119.800 0.073 0.000 2.119 110 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 110 Q C 1.659 177.681 176.000 0.037 0.000 0.972 110 Q CA 1.844 57.683 55.803 0.059 0.000 0.847 110 Q CB -0.248 28.529 28.738 0.064 0.000 0.903 110 Q HN 0.474 nan 8.270 nan 0.000 0.433 111 H N -0.270 118.749 119.070 -0.083 0.000 2.321 111 H HA -0.041 4.515 4.556 0.000 0.000 0.300 111 H C 1.803 176.990 175.328 -0.236 0.000 1.087 111 H CA 1.851 57.764 56.048 -0.224 0.000 1.319 111 H CB -0.324 29.153 29.762 -0.476 0.000 1.379 111 H HN 0.331 nan 8.280 nan 0.000 0.501 112 L N -0.255 120.852 121.223 -0.193 0.000 2.042 112 L HA -0.183 4.157 4.340 0.000 0.000 0.210 112 L C 2.409 179.224 176.870 -0.092 0.000 1.076 112 L CA 1.493 56.237 54.840 -0.160 0.000 0.749 112 L CB -0.373 41.685 42.059 -0.003 0.000 0.893 112 L HN 0.401 nan 8.230 nan 0.000 0.432 113 L N -0.755 120.452 121.223 -0.026 0.000 2.083 113 L HA -0.247 4.093 4.340 0.000 0.000 0.209 113 L C 2.685 179.575 176.870 0.032 0.000 1.083 113 L CA 1.171 56.030 54.840 0.033 0.000 0.752 113 L CB -0.215 41.874 42.059 0.050 0.000 0.899 113 L HN 0.336 nan 8.230 nan 0.000 0.433 114 Q N -0.423 119.354 119.800 -0.037 0.000 2.224 114 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 114 Q C 2.253 178.260 176.000 0.013 0.000 0.970 114 Q CA 1.259 57.050 55.803 -0.019 0.000 0.865 114 Q CB -0.161 28.539 28.738 -0.064 0.000 0.922 114 Q HN 0.556 nan 8.270 nan 0.000 0.445 115 L N 0.431 121.601 121.223 -0.088 0.000 2.109 115 L HA -0.141 4.199 4.340 0.000 0.000 0.207 115 L C 2.577 179.731 176.870 0.472 0.000 1.086 115 L CA 1.659 56.544 54.840 0.075 0.000 0.760 115 L CB -0.730 41.188 42.059 -0.235 0.000 0.910 115 L HN 0.288 nan 8.230 nan 0.000 0.437 116 T N -3.544 111.204 114.554 0.325 0.000 2.904 116 T HA -0.094 4.256 4.350 0.000 0.000 0.267 116 T C 1.800 176.698 174.700 0.331 0.000 1.059 116 T CA 0.987 63.330 62.100 0.404 0.000 1.137 116 T CB -0.547 68.496 68.868 0.292 0.000 0.879 116 T HN 0.067 nan 8.240 nan 0.000 0.467 117 V N -0.081 120.000 119.914 0.278 0.000 2.407 117 V HA -0.062 4.058 4.120 0.000 0.000 0.248 117 V C 2.193 178.429 176.094 0.237 0.000 1.055 117 V CA 1.662 64.131 62.300 0.282 0.000 1.049 117 V CB -0.923 31.019 31.823 0.198 0.000 0.662 117 V HN 0.710 nan 8.190 nan 0.000 0.455 118 W N 1.351 122.694 121.300 0.072 0.000 2.333 118 W HA -0.129 4.531 4.660 0.000 0.000 0.316 118 W C 2.358 178.798 176.519 -0.132 0.000 1.215 118 W CA 2.138 59.469 57.345 -0.024 0.000 1.278 118 W CB -0.757 28.680 29.460 -0.038 0.000 1.154 118 W HN 0.238 nan 8.180 nan 0.000 0.486 119 G N 0.666 109.488 108.800 0.036 0.000 2.446 119 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 119 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 119 G C 1.497 176.285 174.900 -0.187 0.000 1.168 119 G CA 1.520 46.452 45.100 -0.280 0.000 0.771 119 G HN 0.368 nan 8.290 nan 0.000 0.551 120 I N 0.253 120.781 120.570 -0.070 0.000 2.226 120 I HA -0.162 4.008 4.170 0.000 0.000 0.245 120 I C 2.796 178.731 176.117 -0.303 0.000 1.100 120 I CA 1.258 62.459 61.300 -0.165 0.000 1.374 120 I CB -0.135 37.811 38.000 -0.089 0.000 1.057 120 I HN 0.121 nan 8.210 nan 0.000 0.413 121 K N 0.122 120.373 120.400 -0.249 0.000 2.148 121 K HA -0.148 4.172 4.320 0.000 0.000 0.204 121 K C 2.211 178.590 176.600 -0.369 0.000 1.050 121 K CA 0.871 56.993 56.287 -0.275 0.000 0.942 121 K CB -0.040 32.364 32.500 -0.161 0.000 0.724 121 K HN 0.265 nan 8.250 nan 0.000 0.446 122 Q N 0.628 120.109 119.800 -0.531 0.000 2.124 122 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 122 Q C 2.166 178.023 176.000 -0.238 0.000 0.977 122 Q CA 1.226 56.754 55.803 -0.459 0.000 0.850 122 Q CB -0.074 28.275 28.738 -0.649 0.000 0.901 122 Q HN 0.370 nan 8.270 nan 0.000 0.429 123 L N 0.785 121.866 121.223 -0.236 0.000 2.095 123 L HA -0.169 4.171 4.340 0.000 0.000 0.204 123 L C 2.560 179.286 176.870 -0.239 0.000 1.080 123 L CA 1.130 55.843 54.840 -0.211 0.000 0.759 123 L CB -0.506 41.420 42.059 -0.221 0.000 0.914 123 L HN 0.286 nan 8.230 nan 0.000 0.439 124 Q N 0.261 119.843 119.800 -0.364 0.000 2.436 124 Q HA -0.084 4.257 4.340 0.000 0.000 0.209 124 Q C 2.026 177.925 176.000 -0.169 0.000 0.965 124 Q CA 1.087 56.620 55.803 -0.451 0.000 0.910 124 Q CB -0.212 27.860 28.738 -1.111 0.000 0.980 124 Q HN 0.407 nan 8.270 nan 0.000 0.491 125 A N 1.580 124.317 122.820 -0.139 0.000 1.969 125 A HA -0.085 4.235 4.320 0.000 0.000 0.218 125 A C 2.035 179.611 177.584 -0.014 0.000 1.169 125 A CA 0.858 52.867 52.037 -0.047 0.000 0.635 125 A CB -0.083 18.872 19.000 -0.076 0.000 0.810 125 A HN 0.198 nan 8.150 nan 0.000 0.445 126 R N -0.248 120.228 120.500 -0.041 0.000 2.140 126 R HA 0.220 4.561 4.340 0.000 0.000 0.213 126 R C 0.667 176.968 176.300 0.002 0.000 1.059 126 R CA 0.435 56.520 56.100 -0.025 0.000 1.000 126 R CB -0.610 29.658 30.300 -0.053 0.000 0.910 126 R HN 0.507 nan 8.270 nan 0.000 0.455 127 I N 2.210 122.792 120.570 0.019 0.000 2.293 127 I HA 0.094 4.264 4.170 0.000 0.000 0.280 127 I C -0.302 175.924 176.117 0.182 0.000 1.075 127 I CA -0.062 61.285 61.300 0.079 0.000 1.702 127 I CB -0.276 37.769 38.000 0.074 0.000 1.477 127 I HN -0.045 nan 8.210 nan 0.000 0.733 137 T N -2.068 112.331 114.554 -0.259 0.000 3.122 137 T HA 0.190 4.540 4.350 0.000 0.000 0.250 137 T C 1.249 176.131 174.700 0.303 0.000 1.067 137 T CA -0.421 61.686 62.100 0.013 0.000 0.966 137 T CB -0.671 68.246 68.868 0.082 0.000 1.002 137 T HN 0.717 nan 8.240 nan 0.000 0.542 138 W N 0.865 122.280 121.300 0.191 0.000 2.358 138 W HA -0.036 4.624 4.660 0.000 0.000 0.303 138 W C 2.012 178.701 176.519 0.284 0.000 1.208 138 W CA -0.034 57.449 57.345 0.231 0.000 1.274 138 W CB -0.377 29.155 29.460 0.120 0.000 1.138 138 W HN 0.248 nan 8.180 nan 0.000 0.515 139 M N 0.285 120.125 119.600 0.400 0.000 2.175 139 M HA -0.185 4.295 4.480 0.000 0.000 0.264 139 M C 1.901 178.328 176.300 0.212 0.000 1.063 139 M CA 1.820 57.277 55.300 0.261 0.000 1.119 139 M CB -1.036 31.660 32.600 0.160 0.000 1.377 139 M HN -0.028 nan 8.290 nan 0.000 0.415 140 E N -0.883 119.438 120.200 0.202 0.000 2.107 140 E HA -0.225 4.125 4.350 0.000 0.000 0.191 140 E C 1.985 178.676 176.600 0.151 0.000 0.982 140 E CA 1.242 57.720 56.400 0.131 0.000 0.809 140 E CB -0.584 29.170 29.700 0.091 0.000 0.756 140 E HN 0.574 nan 8.360 nan 0.000 0.459 141 W N 1.157 122.497 121.300 0.068 0.000 2.388 141 W HA -0.073 4.587 4.660 0.000 0.000 0.294 141 W C 1.454 178.012 176.519 0.066 0.000 1.212 141 W CA 1.929 59.294 57.345 0.033 0.000 1.271 141 W CB -0.339 29.238 29.460 0.196 0.000 1.126 141 W HN 0.141 nan 8.180 nan 0.000 0.535 142 D N -0.421 120.123 120.400 0.240 0.000 2.104 142 D HA -0.241 4.399 4.640 0.000 0.000 0.194 142 D C 2.324 178.564 176.300 -0.100 0.000 0.994 142 D CA 1.810 55.821 54.000 0.019 0.000 0.830 142 D CB -0.288 40.616 40.800 0.174 0.000 0.959 142 D HN -0.019 nan 8.370 nan 0.000 0.452 143 R N 0.421 120.902 120.500 -0.030 0.000 2.091 143 R HA -0.145 4.195 4.340 0.000 0.000 0.238 143 R C 1.776 178.020 176.300 -0.092 0.000 1.136 143 R CA 1.128 57.198 56.100 -0.050 0.000 0.959 143 R CB -0.011 30.277 30.300 -0.019 0.000 0.856 143 R HN 0.237 nan 8.270 nan 0.000 0.437 144 E N 0.538 120.669 120.200 -0.115 0.000 2.072 144 E HA -0.166 4.184 4.350 0.000 0.000 0.191 144 E C 2.080 178.630 176.600 -0.083 0.000 0.985 144 E CA 0.703 57.057 56.400 -0.076 0.000 0.801 144 E CB -0.190 29.453 29.700 -0.095 0.000 0.750 144 E HN 0.321 nan 8.360 nan 0.000 0.452 145 I N 2.191 122.565 120.570 -0.327 0.000 2.163 145 I HA -0.262 3.908 4.170 0.000 0.000 0.243 145 I C 1.808 177.843 176.117 -0.137 0.000 1.085 145 I CA 1.163 62.262 61.300 -0.336 0.000 1.347 145 I CB -1.097 36.507 38.000 -0.660 0.000 1.044 145 I HN 0.088 nan 8.210 nan 0.000 0.408 146 N N 1.328 119.948 118.700 -0.132 0.000 2.120 146 N HA -0.158 4.582 4.740 0.000 0.000 0.188 146 N C 1.549 177.012 175.510 -0.078 0.000 1.024 146 N CA 1.094 54.094 53.050 -0.083 0.000 0.852 146 N CB -0.605 37.838 38.487 -0.073 0.000 1.003 146 N HN 0.364 nan 8.380 nan 0.000 0.424 147 N N 0.460 119.096 118.700 -0.107 0.000 2.069 147 N HA -0.133 4.607 4.740 0.000 0.000 0.191 147 N C 1.663 177.031 175.510 -0.237 0.000 1.031 147 N CA 1.039 53.972 53.050 -0.195 0.000 0.852 147 N CB -0.625 37.692 38.487 -0.282 0.000 1.018 147 N HN 0.405 nan 8.380 nan 0.000 0.423 148 Y N 0.907 121.150 120.300 -0.094 0.000 2.439 148 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 148 Y C 2.433 178.312 175.900 -0.035 0.000 1.130 148 Y CA 0.901 58.960 58.100 -0.069 0.000 1.254 148 Y CB -0.232 38.188 38.460 -0.067 0.000 1.000 148 Y HN 0.055 nan 8.280 nan 0.000 0.554 149 T N -1.149 113.452 114.554 0.078 0.000 2.737 149 T HA -0.164 4.186 4.350 0.000 0.000 0.265 149 T C 2.125 176.861 174.700 0.061 0.000 1.038 149 T CA 1.639 63.775 62.100 0.061 0.000 1.144 149 T CB -0.385 68.497 68.868 0.023 0.000 0.866 149 T HN 0.262 nan 8.240 nan 0.000 0.434 150 S N 1.738 117.439 115.700 0.002 0.000 2.370 150 S HA -0.084 4.386 4.470 0.000 0.000 0.226 150 S C 1.971 176.585 174.600 0.022 0.000 1.033 150 S CA 0.907 59.099 58.200 -0.013 0.000 1.011 150 S CB -0.588 62.572 63.200 -0.066 0.000 0.852 150 S HN 0.286 nan 8.310 nan 0.000 0.457 151 L N 1.760 122.973 121.223 -0.016 0.000 2.017 151 L HA 0.054 4.394 4.340 0.000 0.000 0.208 151 L C 2.004 178.907 176.870 0.056 0.000 1.073 151 L CA 1.561 56.395 54.840 -0.010 0.000 0.745 151 L CB -0.588 41.426 42.059 -0.075 0.000 0.894 151 L HN 0.329 nan 8.230 nan 0.000 0.432 152 I N -1.285 119.340 120.570 0.091 0.000 2.394 152 I HA -0.295 3.875 4.170 0.000 0.000 0.251 152 I C 2.565 178.737 176.117 0.091 0.000 1.136 152 I CA 1.110 62.467 61.300 0.094 0.000 1.425 152 I CB -0.405 37.657 38.000 0.103 0.000 1.079 152 I HN 0.504 nan 8.210 nan 0.000 0.425 153 H N 0.653 119.736 119.070 0.021 0.000 2.319 153 H HA -0.177 4.379 4.556 0.000 0.000 0.299 153 H C 2.416 177.750 175.328 0.009 0.000 1.092 153 H CA 2.123 58.180 56.048 0.015 0.000 1.302 153 H CB -0.055 29.712 29.762 0.009 0.000 1.373 153 H HN 0.480 nan 8.280 nan 0.000 0.497 154 S N 0.226 116.035 115.700 0.181 0.000 2.383 154 S HA -0.067 4.403 4.470 0.000 0.000 0.227 154 S C 2.536 177.158 174.600 0.037 0.000 1.026 154 S CA 0.902 59.167 58.200 0.109 0.000 0.981 154 S CB -0.716 62.531 63.200 0.077 0.000 0.818 154 S HN 0.382 nan 8.310 nan 0.000 0.472 155 L N 0.579 121.820 121.223 0.031 0.000 2.083 155 L HA 0.008 4.348 4.340 0.000 0.000 0.209 155 L C 2.600 179.467 176.870 -0.005 0.000 1.083 155 L CA 1.243 56.093 54.840 0.017 0.000 0.752 155 L CB -0.552 41.525 42.059 0.030 0.000 0.899 155 L HN 0.316 nan 8.230 nan 0.000 0.433 156 I N -0.296 120.257 120.570 -0.030 0.000 2.202 156 I HA -0.285 3.885 4.170 0.000 0.000 0.242 156 I C 2.622 178.690 176.117 -0.081 0.000 1.091 156 I CA 1.276 62.538 61.300 -0.063 0.000 1.368 156 I CB -0.186 37.754 38.000 -0.099 0.000 1.058 156 I HN 0.303 nan 8.210 nan 0.000 0.410 157 E N 1.067 121.201 120.200 -0.111 0.000 2.058 157 E HA -0.330 4.021 4.350 0.000 0.000 0.194 157 E C 2.045 178.626 176.600 -0.031 0.000 0.997 157 E CA 1.768 58.121 56.400 -0.078 0.000 0.801 157 E CB 0.002 29.675 29.700 -0.045 0.000 0.746 157 E HN 0.290 nan 8.360 nan 0.000 0.450 158 E N 0.245 120.436 120.200 -0.014 0.000 2.110 158 E HA -0.130 4.220 4.350 0.000 0.000 0.193 158 E C 1.955 178.551 176.600 -0.007 0.000 0.988 158 E CA 1.719 58.117 56.400 -0.005 0.000 0.804 158 E CB -0.258 29.443 29.700 0.003 0.000 0.745 158 E HN 0.189 nan 8.360 nan 0.000 0.458 159 S N 0.232 115.926 115.700 -0.010 0.000 2.383 159 S HA -0.143 4.327 4.470 0.000 0.000 0.227 159 S C 1.874 176.468 174.600 -0.010 0.000 1.026 159 S CA 1.086 59.282 58.200 -0.007 0.000 0.981 159 S CB -0.220 62.977 63.200 -0.005 0.000 0.818 159 S HN 0.358 nan 8.310 nan 0.000 0.472 160 Q N 1.151 120.939 119.800 -0.019 0.000 2.079 160 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 160 Q C 1.828 177.821 176.000 -0.012 0.000 0.974 160 Q CA 1.107 56.899 55.803 -0.018 0.000 0.840 160 Q CB -0.212 28.509 28.738 -0.029 0.000 0.898 160 Q HN 0.443 nan 8.270 nan 0.000 0.430 161 N N 0.659 119.353 118.700 -0.011 0.000 2.084 161 N HA -0.203 4.537 4.740 0.000 0.000 0.190 161 N C 1.725 177.232 175.510 -0.004 0.000 1.030 161 N CA 1.265 54.311 53.050 -0.006 0.000 0.849 161 N CB -0.339 38.145 38.487 -0.004 0.000 1.012 161 N HN 0.171 nan 8.380 nan 0.000 0.423 162 Q N 1.038 120.836 119.800 -0.003 0.000 2.124 162 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 162 Q C 1.963 177.962 176.000 -0.002 0.000 0.977 162 Q CA 1.465 57.268 55.803 -0.001 0.000 0.850 162 Q CB -0.325 28.413 28.738 -0.000 0.000 0.901 162 Q HN 0.276 nan 8.270 nan 0.000 0.429 163 Q N 0.458 120.257 119.800 -0.003 0.000 2.124 163 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 163 Q C 1.811 177.810 176.000 -0.003 0.000 0.977 163 Q CA 2.155 57.957 55.803 -0.003 0.000 0.850 163 Q CB -0.250 28.486 28.738 -0.004 0.000 0.901 163 Q HN 0.617 nan 8.270 nan 0.000 0.429 164 E N -0.226 119.972 120.200 -0.004 0.000 2.051 164 E HA -0.226 4.124 4.350 0.000 0.000 0.192 164 E C 1.694 178.293 176.600 -0.002 0.000 0.991 164 E CA 1.229 57.627 56.400 -0.004 0.000 0.799 164 E CB 0.000 29.698 29.700 -0.004 0.000 0.748 164 E HN 0.310 nan 8.360 nan 0.000 0.449 165 K N 0.155 120.553 120.400 -0.002 0.000 2.057 165 K HA -0.118 4.202 4.320 0.000 0.000 0.207 165 K C 2.037 178.637 176.600 -0.001 0.000 1.049 165 K CA 1.440 57.726 56.287 -0.001 0.000 0.931 165 K CB -0.094 32.406 32.500 -0.001 0.000 0.714 165 K HN 0.117 nan 8.250 nan 0.000 0.440 166 N N 1.166 119.865 118.700 -0.001 0.000 2.142 166 N HA -0.149 4.592 4.740 0.000 0.000 0.186 166 N C 1.548 177.057 175.510 -0.001 0.000 1.023 166 N CA 1.217 54.267 53.050 -0.000 0.000 0.852 166 N CB -0.134 38.353 38.487 0.000 0.000 0.998 166 N HN 0.301 nan 8.380 nan 0.000 0.424 167 E N 0.679 120.878 120.200 -0.001 0.000 2.072 167 E HA -0.191 4.159 4.350 0.000 0.000 0.191 167 E C 1.930 178.529 176.600 -0.002 0.000 0.985 167 E CA 0.716 57.115 56.400 -0.002 0.000 0.801 167 E CB -0.036 29.662 29.700 -0.002 0.000 0.750 167 E HN 0.414 nan 8.360 nan 0.000 0.452 168 Q N 0.589 120.388 119.800 -0.002 0.000 2.050 168 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 168 Q C 2.043 178.042 176.000 -0.001 0.000 0.980 168 Q CA 1.231 57.033 55.803 -0.002 0.000 0.840 168 Q CB 0.177 28.914 28.738 -0.002 0.000 0.898 168 Q HN 0.101 nan 8.270 nan 0.000 0.424 169 E N 0.310 120.510 120.200 -0.001 0.000 2.110 169 E HA -0.175 4.175 4.350 0.000 0.000 0.193 169 E C 2.008 178.607 176.600 -0.001 0.000 0.988 169 E CA 0.606 57.005 56.400 -0.001 0.000 0.804 169 E CB -0.202 29.498 29.700 -0.000 0.000 0.745 169 E HN 0.290 nan 8.360 nan 0.000 0.458 170 L N 0.654 121.877 121.223 -0.001 0.000 2.046 170 L HA -0.166 4.174 4.340 0.000 0.000 0.208 170 L C 2.201 179.071 176.870 -0.001 0.000 1.077 170 L CA 1.364 56.203 54.840 -0.001 0.000 0.747 170 L CB -0.441 41.617 42.059 -0.001 0.000 0.896 170 L HN 0.065 nan 8.230 nan 0.000 0.432 171 L N -0.939 120.283 121.223 -0.001 0.000 1.973 171 L HA -0.115 4.225 4.340 0.000 0.000 0.208 171 L C 1.386 178.255 176.870 -0.001 0.000 1.073 171 L CA 0.611 55.450 54.840 -0.001 0.000 0.746 171 L CB -0.735 41.323 42.059 -0.002 0.000 0.891 171 L HN 0.206 nan 8.230 nan 0.000 0.433 178 Q N 0.096 119.896 119.800 0.001 0.000 2.224 178 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 178 Q C 2.427 178.427 176.000 0.001 0.000 0.970 178 Q CA 0.738 56.542 55.803 0.001 0.000 0.865 178 Q CB 0.073 28.812 28.738 0.000 0.000 0.922 178 Q HN 0.579 nan 8.270 nan 0.000 0.445 179 L N 0.398 121.621 121.223 0.001 0.000 1.994 179 L HA -0.223 4.117 4.340 0.000 0.000 0.208 179 L C 2.101 178.972 176.870 0.001 0.000 1.071 179 L CA 1.342 56.182 54.840 0.001 0.000 0.745 179 L CB -0.311 41.749 42.059 0.001 0.000 0.892 179 L HN 0.333 nan 8.230 nan 0.000 0.431 180 L N -0.642 120.582 121.223 0.001 0.000 2.013 180 L HA -0.279 4.061 4.340 0.000 0.000 0.212 180 L C 2.638 179.509 176.870 0.002 0.000 1.073 180 L CA 1.734 56.575 54.840 0.002 0.000 0.753 180 L CB -0.666 41.394 42.059 0.001 0.000 0.890 180 L HN 0.256 nan 8.230 nan 0.000 0.432 181 S N -0.080 115.621 115.700 0.002 0.000 2.368 181 S HA -0.125 4.345 4.470 0.000 0.000 0.225 181 S C 2.011 176.613 174.600 0.002 0.000 1.030 181 S CA 1.191 59.392 58.200 0.002 0.000 0.999 181 S CB -0.665 62.536 63.200 0.002 0.000 0.844 181 S HN 0.622 nan 8.310 nan 0.000 0.459 182 G N 1.540 110.342 108.800 0.002 0.000 2.408 182 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 182 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 182 G C 1.339 176.241 174.900 0.003 0.000 1.150 182 G CA 0.479 45.580 45.100 0.002 0.000 0.776 182 G HN 0.474 nan 8.290 nan 0.000 0.542 183 I N 0.353 120.925 120.570 0.003 0.000 2.226 183 I HA -0.157 4.013 4.170 0.000 0.000 0.245 183 I C 2.752 178.871 176.117 0.004 0.000 1.100 183 I CA 0.555 61.857 61.300 0.003 0.000 1.374 183 I CB -0.183 37.819 38.000 0.003 0.000 1.057 183 I HN 0.028 nan 8.210 nan 0.000 0.413 184 V N 0.279 120.195 119.914 0.004 0.000 2.358 184 V HA -0.287 3.833 4.120 0.000 0.000 0.246 184 V C 2.422 178.519 176.094 0.006 0.000 1.047 184 V CA 1.869 64.172 62.300 0.005 0.000 1.035 184 V CB -0.646 31.180 31.823 0.004 0.000 0.658 184 V HN 0.419 nan 8.190 nan 0.000 0.452 185 Q N 0.295 120.098 119.800 0.005 0.000 2.170 185 Q HA -0.253 4.087 4.340 0.000 0.000 0.203 185 Q C 2.105 178.109 176.000 0.007 0.000 0.976 185 Q CA 2.005 57.812 55.803 0.006 0.000 0.858 185 Q CB -0.398 28.343 28.738 0.005 0.000 0.907 185 Q HN 0.670 nan 8.270 nan 0.000 0.433 186 Q N -0.868 118.936 119.800 0.006 0.000 2.172 186 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 186 Q C 1.855 177.860 176.000 0.008 0.000 0.964 186 Q CA 1.279 57.086 55.803 0.006 0.000 0.855 186 Q CB -0.047 28.693 28.738 0.005 0.000 0.918 186 Q HN 0.346 nan 8.270 nan 0.000 0.444 187 Q N 0.231 120.036 119.800 0.008 0.000 2.096 187 Q HA -0.176 4.165 4.340 0.000 0.000 0.204 187 Q C 1.804 177.812 176.000 0.013 0.000 0.982 187 Q CA 1.511 57.320 55.803 0.010 0.000 0.850 187 Q CB -0.538 28.205 28.738 0.009 0.000 0.901 187 Q HN 0.467 nan 8.270 nan 0.000 0.422 188 N N 0.893 119.601 118.700 0.013 0.000 2.142 188 N HA -0.129 4.611 4.740 0.000 0.000 0.186 188 N C 1.284 176.805 175.510 0.018 0.000 1.023 188 N CA 0.936 53.995 53.050 0.015 0.000 0.852 188 N CB -0.060 38.435 38.487 0.013 0.000 0.998 188 N HN 0.158 nan 8.380 nan 0.000 0.424 189 N N 1.077 119.786 118.700 0.015 0.000 2.069 189 N HA -0.105 4.635 4.740 0.000 0.000 0.191 189 N C 1.932 177.454 175.510 0.020 0.000 1.031 189 N CA 0.795 53.854 53.050 0.016 0.000 0.852 189 N CB -0.581 37.913 38.487 0.010 0.000 1.018 189 N HN 0.313 nan 8.380 nan 0.000 0.423 190 L N 0.008 121.243 121.223 0.018 0.000 2.017 190 L HA -0.122 4.218 4.340 0.000 0.000 0.208 190 L C 2.272 179.158 176.870 0.028 0.000 1.073 190 L CA 0.665 55.518 54.840 0.021 0.000 0.745 190 L CB -0.494 41.576 42.059 0.018 0.000 0.894 190 L HN 0.148 nan 8.230 nan 0.000 0.432 191 L N -0.330 120.909 121.223 0.027 0.000 2.046 191 L HA -0.159 4.181 4.340 0.000 0.000 0.208 191 L C 2.815 179.711 176.870 0.043 0.000 1.077 191 L CA 1.601 56.460 54.840 0.031 0.000 0.747 191 L CB -0.575 41.501 42.059 0.027 0.000 0.896 191 L HN 0.085 nan 8.230 nan 0.000 0.432 192 R N 0.177 120.702 120.500 0.043 0.000 2.103 192 R HA -0.124 4.216 4.340 0.000 0.000 0.242 192 R C 2.211 178.551 176.300 0.068 0.000 1.142 192 R CA 1.540 57.673 56.100 0.055 0.000 0.960 192 R CB -1.392 28.933 30.300 0.042 0.000 0.858 192 R HN 0.569 nan 8.270 nan 0.000 0.439 193 A N 0.847 123.700 122.820 0.054 0.000 1.898 193 A HA -0.068 4.252 4.320 0.000 0.000 0.216 193 A C 2.339 179.964 177.584 0.068 0.000 1.181 193 A CA 0.991 53.064 52.037 0.060 0.000 0.620 193 A CB -0.421 18.604 19.000 0.042 0.000 0.819 193 A HN 0.196 nan 8.150 nan 0.000 0.442 194 I N -0.419 120.185 120.570 0.056 0.000 2.286 194 I HA -0.252 3.918 4.170 0.000 0.000 0.248 194 I C 2.544 178.697 176.117 0.060 0.000 1.115 194 I CA 1.751 63.081 61.300 0.051 0.000 1.392 194 I CB -0.222 37.801 38.000 0.038 0.000 1.065 194 I HN 0.569 nan 8.210 nan 0.000 0.418 195 E N 1.449 121.697 120.200 0.080 0.000 2.106 195 E HA -0.228 4.122 4.350 0.000 0.000 0.192 195 E C 2.253 178.984 176.600 0.219 0.000 0.984 195 E CA 1.241 57.710 56.400 0.115 0.000 0.806 195 E CB -0.009 29.770 29.700 0.132 0.000 0.750 195 E HN 0.473 nan 8.360 nan 0.000 0.458 196 A N 0.673 123.614 122.820 0.203 0.000 1.930 196 A HA -0.216 4.104 4.320 0.000 0.000 0.217 196 A C 2.106 179.785 177.584 0.159 0.000 1.175 196 A CA 1.585 53.770 52.037 0.247 0.000 0.627 196 A CB -0.518 18.607 19.000 0.208 0.000 0.815 196 A HN 0.332 nan 8.150 nan 0.000 0.443 197 Q N -0.821 119.041 119.800 0.103 0.000 2.079 197 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 197 Q C 2.219 178.235 176.000 0.027 0.000 0.974 197 Q CA 2.041 57.882 55.803 0.064 0.000 0.840 197 Q CB -0.276 28.497 28.738 0.058 0.000 0.898 197 Q HN 0.632 nan 8.270 nan 0.000 0.430 198 Q N -0.645 119.157 119.800 0.003 0.000 2.112 198 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 198 Q C 1.547 177.452 176.000 -0.158 0.000 0.987 198 Q CA 2.313 58.071 55.803 -0.076 0.000 0.858 198 Q CB -0.309 28.353 28.738 -0.126 0.000 0.905 198 Q HN 0.668 nan 8.270 nan 0.000 0.420 199 H N -0.948 118.019 119.070 -0.172 0.000 2.353 199 H HA -0.041 4.515 4.556 0.000 0.000 0.300 199 H C 1.811 176.924 175.328 -0.357 0.000 1.090 199 H CA 1.580 57.404 56.048 -0.373 0.000 1.327 199 H CB -0.027 29.251 29.762 -0.807 0.000 1.383 199 H HN 0.189 nan 8.280 nan 0.000 0.508 200 L N -0.122 121.021 121.223 -0.133 0.000 2.083 200 L HA -0.193 4.147 4.340 0.000 0.000 0.209 200 L C 2.104 178.978 176.870 0.007 0.000 1.083 200 L CA 0.898 55.697 54.840 -0.067 0.000 0.752 200 L CB -0.297 41.765 42.059 0.004 0.000 0.899 200 L HN 0.304 nan 8.230 nan 0.000 0.433 201 L N -1.029 120.204 121.223 0.018 0.000 2.083 201 L HA -0.213 4.128 4.340 0.000 0.000 0.209 201 L C 2.750 179.669 176.870 0.082 0.000 1.083 201 L CA 0.843 55.719 54.840 0.061 0.000 0.752 201 L CB -0.391 41.696 42.059 0.046 0.000 0.899 201 L HN 0.326 nan 8.230 nan 0.000 0.433 202 Q N -0.210 119.610 119.800 0.033 0.000 2.167 202 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 202 Q C 2.306 178.413 176.000 0.178 0.000 0.970 202 Q CA 1.349 57.196 55.803 0.074 0.000 0.855 202 Q CB -0.278 28.458 28.738 -0.003 0.000 0.911 202 Q HN 0.517 nan 8.270 nan 0.000 0.438 203 L N 0.339 121.646 121.223 0.140 0.000 2.056 203 L HA -0.154 4.186 4.340 0.000 0.000 0.207 203 L C 2.482 179.708 176.870 0.592 0.000 1.078 203 L CA 1.736 56.742 54.840 0.277 0.000 0.749 203 L CB -0.757 41.296 42.059 -0.010 0.000 0.901 203 L HN 0.323 nan 8.230 nan 0.000 0.433 204 T N -3.577 111.217 114.554 0.401 0.000 2.857 204 T HA -0.096 4.254 4.350 0.000 0.000 0.266 204 T C 1.817 176.707 174.700 0.316 0.000 1.048 204 T CA 0.947 63.306 62.100 0.431 0.000 1.139 204 T CB -0.638 68.409 68.868 0.299 0.000 0.874 204 T HN 0.057 nan 8.240 nan 0.000 0.455 205 V N 0.040 120.111 119.914 0.262 0.000 2.332 205 V HA -0.117 4.003 4.120 0.000 0.000 0.248 205 V C 2.218 178.445 176.094 0.222 0.000 1.055 205 V CA 1.871 64.291 62.300 0.199 0.000 1.038 205 V CB -0.955 30.965 31.823 0.161 0.000 0.651 205 V HN 0.700 nan 8.190 nan 0.000 0.450 206 W N 1.194 122.573 121.300 0.131 0.000 2.335 206 W HA -0.128 4.532 4.660 0.000 0.000 0.311 206 W C 2.382 178.914 176.519 0.023 0.000 1.213 206 W CA 2.126 59.542 57.345 0.118 0.000 1.274 206 W CB -0.750 28.835 29.460 0.209 0.000 1.148 206 W HN 0.253 nan 8.180 nan 0.000 0.498 207 G N 0.654 109.647 108.800 0.323 0.000 2.446 207 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 207 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 207 G C 1.441 176.132 174.900 -0.349 0.000 1.168 207 G CA 1.604 46.539 45.100 -0.275 0.000 0.771 207 G HN 0.369 nan 8.290 nan 0.000 0.551 208 I N 0.556 121.037 120.570 -0.148 0.000 2.179 208 I HA -0.151 4.019 4.170 0.000 0.000 0.242 208 I C 2.789 178.815 176.117 -0.153 0.000 1.088 208 I CA 1.298 62.521 61.300 -0.129 0.000 1.357 208 I CB -0.162 37.827 38.000 -0.017 0.000 1.051 208 I HN 0.115 nan 8.210 nan 0.000 0.409 209 K N 0.181 120.489 120.400 -0.154 0.000 2.063 209 K HA -0.257 4.063 4.320 0.000 0.000 0.208 209 K C 2.198 178.645 176.600 -0.255 0.000 1.048 209 K CA 1.374 57.555 56.287 -0.176 0.000 0.928 209 K CB -0.275 32.125 32.500 -0.167 0.000 0.713 209 K HN 0.174 nan 8.250 nan 0.000 0.442 210 Q N 1.140 120.692 119.800 -0.414 0.000 2.084 210 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 210 Q C 1.992 177.898 176.000 -0.158 0.000 0.978 210 Q CA 1.290 56.859 55.803 -0.390 0.000 0.844 210 Q CB -0.174 28.183 28.738 -0.636 0.000 0.898 210 Q HN 0.282 nan 8.270 nan 0.000 0.426 211 L N -0.240 120.861 121.223 -0.204 0.000 2.027 211 L HA -0.212 4.128 4.340 0.000 0.000 0.206 211 L C 2.445 179.254 176.870 -0.102 0.000 1.074 211 L CA 1.495 56.246 54.840 -0.148 0.000 0.745 211 L CB -0.498 41.424 42.059 -0.229 0.000 0.898 211 L HN 0.279 nan 8.230 nan 0.000 0.433 212 Q N 0.611 120.346 119.800 -0.109 0.000 2.124 212 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 212 Q C 2.070 178.030 176.000 -0.067 0.000 0.977 212 Q CA 1.956 57.713 55.803 -0.078 0.000 0.850 212 Q CB -0.268 28.431 28.738 -0.065 0.000 0.901 212 Q HN 0.417 nan 8.270 nan 0.000 0.429 213 A N -0.008 122.764 122.820 -0.081 0.000 2.125 213 A HA -0.104 4.216 4.320 0.000 0.000 0.219 213 A C 1.874 179.427 177.584 -0.052 0.000 1.156 213 A CA 1.333 53.328 52.037 -0.070 0.000 0.671 213 A CB -0.268 18.675 19.000 -0.094 0.000 0.794 213 A HN 0.393 nan 8.150 nan 0.000 0.459 214 R N -0.639 119.835 120.500 -0.043 0.000 2.308 214 R HA 0.257 4.597 4.340 0.000 0.000 0.202 214 R C 0.530 176.815 176.300 -0.026 0.000 0.898 214 R CA 0.090 56.175 56.100 -0.025 0.000 1.046 214 R CB -0.086 30.218 30.300 0.006 0.000 1.026 214 R HN 0.737 nan 8.270 nan 0.000 0.512 215 I N -0.379 120.170 120.570 -0.035 0.000 2.575 215 I HA 0.246 4.416 4.170 0.000 0.000 0.285 215 I C 0.097 176.195 176.117 -0.032 0.000 1.085 215 I CA -0.705 60.573 61.300 -0.037 0.000 1.403 215 I CB 0.636 38.607 38.000 -0.047 0.000 1.409 215 I HN -0.065 nan 8.210 nan 0.000 0.557 216 L N 0.000 121.205 121.223 -0.030 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 216 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502