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 3e6s_1_C DATA FIRST_RESID 1 DATA SEQUENCE SEELLDLFNR QVTQEFTASQ VYLSASIWFD QNDWEGMAAY MLAESAEERE DATA SEQUENCE HGLGFVDFAN KRNIPIELQA VPAPVSCAEW SSPEDVWQSI LELEQANTRS DATA SEQUENCE LLNLAEAAST CHDFAVMAFL NPFHLQQVNE EDKIGSILAK VTDENRTPGL DATA SEQUENCE LRSLDVVS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 E N 2.134 122.333 120.200 -0.001 0.000 2.085 2 E HA -0.125 4.227 4.350 0.004 0.000 0.194 2 E C 1.608 178.219 176.600 0.018 0.000 0.994 2 E CA 2.100 58.504 56.400 0.006 0.000 0.801 2 E CB -0.147 29.553 29.700 0.001 0.000 0.743 2 E HN 0.478 nan 8.360 nan 0.000 0.453 3 E N 0.031 120.241 120.200 0.017 0.000 2.072 3 E HA -0.125 4.227 4.350 0.004 0.000 0.191 3 E C 1.972 178.601 176.600 0.049 0.000 0.985 3 E CA 0.870 57.285 56.400 0.026 0.000 0.801 3 E CB -0.523 29.187 29.700 0.016 0.000 0.750 3 E HN 0.337 nan 8.360 nan 0.000 0.452 4 L N 0.608 121.864 121.223 0.055 0.000 1.990 4 L HA -0.193 4.149 4.340 0.004 0.000 0.213 4 L C 2.183 179.139 176.870 0.142 0.000 1.072 4 L CA 1.832 56.732 54.840 0.100 0.000 0.755 4 L CB -0.953 41.155 42.059 0.081 0.000 0.889 4 L HN 0.314 nan 8.230 nan 0.000 0.432 5 L N -0.136 121.141 121.223 0.090 0.000 2.083 5 L HA -0.236 4.107 4.340 0.004 0.000 0.209 5 L C 2.373 179.313 176.870 0.117 0.000 1.083 5 L CA 1.709 56.603 54.840 0.090 0.000 0.752 5 L CB -0.733 41.344 42.059 0.029 0.000 0.899 5 L HN 0.357 nan 8.230 nan 0.000 0.433 6 D N 0.473 120.921 120.400 0.081 0.000 2.097 6 D HA -0.164 4.478 4.640 0.004 0.000 0.197 6 D C 2.279 178.621 176.300 0.071 0.000 0.984 6 D CA 1.215 55.252 54.000 0.063 0.000 0.826 6 D CB -0.000 40.822 40.800 0.037 0.000 0.973 6 D HN 0.192 nan 8.370 nan 0.000 0.460 7 L N -0.723 120.547 121.223 0.079 0.000 2.093 7 L HA -0.056 4.286 4.340 0.004 0.000 0.208 7 L C 2.291 179.197 176.870 0.060 0.000 1.085 7 L CA 0.596 55.467 54.840 0.051 0.000 0.755 7 L CB -0.480 41.606 42.059 0.045 0.000 0.904 7 L HN 0.088 nan 8.230 nan 0.000 0.435 8 F N 1.072 121.041 119.950 0.030 0.000 2.171 8 F HA -0.263 4.266 4.527 0.003 0.000 0.300 8 F C 2.371 178.183 175.800 0.019 0.000 1.090 8 F CA 1.833 59.876 58.000 0.071 0.000 1.293 8 F CB -0.071 39.002 39.000 0.120 0.000 1.013 8 F HN 0.124 nan 8.300 nan 0.000 0.486 9 N N 0.130 118.962 118.700 0.220 0.000 2.142 9 N HA -0.148 4.594 4.740 0.004 0.000 0.186 9 N C 1.812 177.315 175.510 -0.012 0.000 1.023 9 N CA 1.309 54.425 53.050 0.111 0.000 0.852 9 N CB -0.094 38.450 38.487 0.094 0.000 0.998 9 N HN 0.122 nan 8.380 nan 0.000 0.424 10 R N -0.485 119.995 120.500 -0.034 0.000 2.152 10 R HA -0.094 4.249 4.340 0.004 0.000 0.232 10 R C 1.929 178.115 176.300 -0.190 0.000 1.117 10 R CA 0.921 56.970 56.100 -0.084 0.000 0.981 10 R CB -0.146 30.119 30.300 -0.058 0.000 0.870 10 R HN 0.282 nan 8.270 nan 0.000 0.451 11 Q N 0.544 120.169 119.800 -0.291 0.000 2.119 11 Q HA -0.084 4.259 4.340 0.004 0.000 0.201 11 Q C 1.902 177.522 176.000 -0.633 0.000 0.972 11 Q CA 1.408 56.885 55.803 -0.543 0.000 0.847 11 Q CB -0.037 28.177 28.738 -0.874 0.000 0.903 11 Q HN 0.117 nan 8.270 nan 0.000 0.433 12 V N 0.061 119.668 119.914 -0.512 0.000 2.287 12 V HA -0.328 3.795 4.120 0.004 0.000 0.248 12 V C 2.155 177.905 176.094 -0.573 0.000 1.053 12 V CA 2.309 64.268 62.300 -0.568 0.000 1.027 12 V CB -1.151 30.479 31.823 -0.322 0.000 0.646 12 V HN 0.453 nan 8.190 nan 0.000 0.447 13 T N -0.687 113.697 114.554 -0.282 0.000 2.720 13 T HA -0.292 4.060 4.350 0.004 0.000 0.268 13 T C 1.933 176.562 174.700 -0.119 0.000 1.037 13 T CA 1.913 63.942 62.100 -0.118 0.000 1.144 13 T CB -0.275 68.565 68.868 -0.047 0.000 0.864 13 T HN 0.480 nan 8.240 nan 0.000 0.444 14 Q N 1.113 120.801 119.800 -0.188 0.000 2.050 14 Q HA -0.142 4.201 4.340 0.004 0.000 0.202 14 Q C 2.213 178.134 176.000 -0.133 0.000 0.980 14 Q CA 1.538 57.251 55.803 -0.151 0.000 0.840 14 Q CB -0.225 28.398 28.738 -0.193 0.000 0.898 14 Q HN 0.384 nan 8.270 nan 0.000 0.424 15 E N -0.444 119.605 120.200 -0.251 0.000 2.077 15 E HA -0.143 4.209 4.350 0.004 0.000 0.193 15 E C 1.826 178.460 176.600 0.056 0.000 0.989 15 E CA 0.950 57.258 56.400 -0.153 0.000 0.800 15 E CB -0.350 29.177 29.700 -0.288 0.000 0.746 15 E HN 0.394 nan 8.360 nan 0.000 0.452 16 F N 1.506 121.449 119.950 -0.012 0.000 2.186 16 F HA -0.086 4.444 4.527 0.005 0.000 0.299 16 F C 2.584 178.393 175.800 0.016 0.000 1.090 16 F CA 0.914 58.920 58.000 0.011 0.000 1.307 16 F CB -1.431 37.575 39.000 0.010 0.000 1.019 16 F HN -0.039 nan 8.300 nan 0.000 0.489 17 T N 0.401 115.060 114.554 0.175 0.000 2.635 17 T HA -0.229 4.124 4.350 0.004 0.000 0.267 17 T C 2.331 177.084 174.700 0.088 0.000 1.040 17 T CA 1.706 63.862 62.100 0.093 0.000 1.156 17 T CB -0.746 68.143 68.868 0.035 0.000 0.863 17 T HN 0.270 nan 8.240 nan 0.000 0.430 18 A N 0.957 123.834 122.820 0.094 0.000 1.883 18 A HA -0.125 4.197 4.320 0.004 0.000 0.217 18 A C 2.575 180.307 177.584 0.246 0.000 1.186 18 A CA 2.229 54.342 52.037 0.126 0.000 0.624 18 A CB -1.228 17.863 19.000 0.152 0.000 0.822 18 A HN 0.447 nan 8.150 nan 0.000 0.444 19 S N -1.019 114.827 115.700 0.244 0.000 2.372 19 S HA -0.251 4.221 4.470 0.004 0.000 0.227 19 S C 2.221 176.936 174.600 0.191 0.000 1.044 19 S CA 1.837 60.175 58.200 0.230 0.000 1.050 19 S CB -0.384 62.930 63.200 0.190 0.000 0.901 19 S HN 0.611 nan 8.310 nan 0.000 0.447 20 Q N 0.206 120.088 119.800 0.137 0.000 2.119 20 Q HA -0.024 4.319 4.340 0.004 0.000 0.201 20 Q C 2.430 178.485 176.000 0.092 0.000 0.972 20 Q CA 1.206 57.066 55.803 0.094 0.000 0.847 20 Q CB -0.710 28.064 28.738 0.060 0.000 0.903 20 Q HN 0.520 nan 8.270 nan 0.000 0.433 21 V N 0.251 120.209 119.914 0.072 0.000 2.343 21 V HA -0.258 3.865 4.120 0.004 0.000 0.247 21 V C 1.962 178.087 176.094 0.052 0.000 1.051 21 V CA 1.600 63.919 62.300 0.032 0.000 1.036 21 V CB -0.772 31.019 31.823 -0.053 0.000 0.654 21 V HN 0.243 nan 8.190 nan 0.000 0.451 22 Y N -0.580 119.765 120.300 0.075 0.000 2.181 22 Y HA -0.226 4.326 4.550 0.004 0.000 0.288 22 Y C 2.234 178.179 175.900 0.074 0.000 1.146 22 Y CA 1.732 59.866 58.100 0.057 0.000 1.164 22 Y CB -0.592 37.891 38.460 0.038 0.000 0.982 22 Y HN 0.169 nan 8.280 nan 0.000 0.515 23 L N 0.003 121.369 121.223 0.237 0.000 2.012 23 L HA -0.251 4.092 4.340 0.004 0.000 0.210 23 L C 2.591 179.562 176.870 0.169 0.000 1.073 23 L CA 2.322 57.263 54.840 0.168 0.000 0.748 23 L CB -1.175 40.953 42.059 0.115 0.000 0.891 23 L HN 0.318 nan 8.230 nan 0.000 0.431 24 S N -0.803 114.997 115.700 0.167 0.000 2.399 24 S HA -0.137 4.335 4.470 0.004 0.000 0.231 24 S C 2.097 176.905 174.600 0.348 0.000 1.022 24 S CA 0.890 59.213 58.200 0.205 0.000 0.983 24 S CB -0.921 62.353 63.200 0.123 0.000 0.803 24 S HN 0.517 nan 8.310 nan 0.000 0.480 25 A N 2.369 125.351 122.820 0.271 0.000 1.898 25 A HA -0.014 4.308 4.320 0.004 0.000 0.216 25 A C 2.579 180.196 177.584 0.056 0.000 1.181 25 A CA 2.052 54.053 52.037 -0.059 0.000 0.620 25 A CB -1.398 17.395 19.000 -0.344 0.000 0.819 25 A HN 0.868 nan 8.150 nan 0.000 0.442 26 S N 0.219 116.054 115.700 0.224 0.000 2.370 26 S HA -0.170 4.303 4.470 0.004 0.000 0.226 26 S C 1.899 176.664 174.600 0.276 0.000 1.033 26 S CA 1.574 59.956 58.200 0.304 0.000 1.011 26 S CB -0.775 62.562 63.200 0.228 0.000 0.852 26 S HN 0.464 nan 8.310 nan 0.000 0.457 27 I N -0.290 120.412 120.570 0.221 0.000 2.179 27 I HA -0.099 4.073 4.170 0.004 0.000 0.242 27 I C 2.447 178.685 176.117 0.202 0.000 1.088 27 I CA 1.646 63.056 61.300 0.184 0.000 1.357 27 I CB -0.454 37.637 38.000 0.151 0.000 1.051 27 I HN 0.424 nan 8.210 nan 0.000 0.409 28 W N 1.426 122.774 121.300 0.081 0.000 2.335 28 W HA -0.284 4.379 4.660 0.005 0.000 0.311 28 W C 2.256 178.824 176.519 0.081 0.000 1.213 28 W CA 1.657 59.034 57.345 0.053 0.000 1.274 28 W CB -0.343 29.149 29.460 0.053 0.000 1.148 28 W HN -0.020 nan 8.180 nan 0.000 0.498 29 F N 1.012 121.227 119.950 0.441 0.000 2.102 29 F HA -0.234 4.295 4.527 0.004 0.000 0.298 29 F C 2.385 178.300 175.800 0.192 0.000 1.105 29 F CA 1.943 60.167 58.000 0.373 0.000 1.239 29 F CB -1.351 37.844 39.000 0.325 0.000 0.991 29 F HN -0.147 nan 8.300 nan 0.000 0.474 30 D N -0.119 120.475 120.400 0.323 0.000 2.104 30 D HA -0.182 4.461 4.640 0.004 0.000 0.194 30 D C 2.219 178.547 176.300 0.048 0.000 0.994 30 D CA 1.248 55.346 54.000 0.164 0.000 0.830 30 D CB -0.464 40.413 40.800 0.129 0.000 0.959 30 D HN 0.391 nan 8.370 nan 0.000 0.452 31 Q N -0.012 119.777 119.800 -0.018 0.000 2.181 31 Q HA -0.128 4.215 4.340 0.004 0.000 0.205 31 Q C 0.874 176.765 176.000 -0.182 0.000 0.980 31 Q CA 1.072 56.807 55.803 -0.114 0.000 0.862 31 Q CB -0.148 28.487 28.738 -0.171 0.000 0.905 31 Q HN 0.272 nan 8.270 nan 0.000 0.429 32 N N 0.476 119.031 118.700 -0.241 0.000 2.251 32 N HA 0.015 4.758 4.740 0.004 0.000 0.217 32 N C -1.220 174.191 175.510 -0.165 0.000 1.124 32 N CA 0.035 52.950 53.050 -0.225 0.000 0.843 32 N CB 0.777 38.955 38.487 -0.515 0.000 1.024 32 N HN 0.042 nan 8.380 nan 0.000 0.501 33 D N -0.800 119.525 120.400 -0.126 0.000 2.746 33 D HA -0.191 4.452 4.640 0.004 0.000 0.236 33 D C -1.187 174.920 176.300 -0.321 0.000 1.129 33 D CA 0.649 54.528 54.000 -0.203 0.000 0.691 33 D CB -1.325 39.319 40.800 -0.261 0.000 1.077 33 D HN 0.509 nan 8.370 nan 0.000 0.432 34 W N 0.434 121.784 121.300 0.083 0.000 1.967 34 W HA 0.332 4.995 4.660 0.005 0.000 0.296 34 W C 1.352 177.892 176.519 0.035 0.000 0.817 34 W CA -0.622 56.769 57.345 0.077 0.000 1.981 34 W CB 0.331 29.898 29.460 0.178 0.000 2.207 34 W HN -0.140 nan 8.180 nan 0.000 0.374 35 E N 0.227 120.518 120.200 0.153 0.000 2.204 35 E HA -0.118 4.235 4.350 0.004 0.000 0.194 35 E C 2.334 179.004 176.600 0.117 0.000 0.989 35 E CA 1.535 58.009 56.400 0.122 0.000 0.824 35 E CB -0.121 29.617 29.700 0.063 0.000 0.756 35 E HN 0.484 nan 8.360 nan 0.000 0.477 36 G N 0.226 109.092 108.800 0.110 0.000 2.394 36 G HA2 -0.216 3.746 3.960 0.004 0.000 0.214 36 G HA3 -0.216 3.746 3.960 0.004 0.000 0.214 36 G C 1.511 176.465 174.900 0.089 0.000 1.176 36 G CA 0.585 45.743 45.100 0.097 0.000 0.786 36 G HN 0.133 nan 8.290 nan 0.000 0.533 37 M N 0.980 120.571 119.600 -0.015 0.000 2.159 37 M HA 0.026 4.508 4.480 0.004 0.000 0.263 37 M C 3.008 179.252 176.300 -0.093 0.000 1.063 37 M CA 1.277 56.428 55.300 -0.248 0.000 1.110 37 M CB -0.231 31.713 32.600 -1.093 0.000 1.374 37 M HN 0.299 nan 8.290 nan 0.000 0.411 38 A N 0.605 123.479 122.820 0.089 0.000 1.908 38 A HA -0.082 4.241 4.320 0.004 0.000 0.218 38 A C 2.396 180.110 177.584 0.217 0.000 1.181 38 A CA 1.986 54.200 52.037 0.295 0.000 0.627 38 A CB -0.900 18.273 19.000 0.289 0.000 0.818 38 A HN 0.502 nan 8.150 nan 0.000 0.445 39 A N -1.773 121.147 122.820 0.167 0.000 1.930 39 A HA -0.080 4.242 4.320 0.004 0.000 0.217 39 A C 2.121 179.788 177.584 0.137 0.000 1.175 39 A CA 1.552 53.666 52.037 0.130 0.000 0.627 39 A CB -0.744 18.320 19.000 0.106 0.000 0.815 39 A HN 0.706 nan 8.150 nan 0.000 0.443 40 Y N -0.026 120.321 120.300 0.078 0.000 2.145 40 Y HA -0.234 4.318 4.550 0.004 0.000 0.286 40 Y C 2.398 178.338 175.900 0.065 0.000 1.145 40 Y CA 2.161 60.315 58.100 0.090 0.000 1.148 40 Y CB -0.156 38.413 38.460 0.182 0.000 0.981 40 Y HN 0.205 nan 8.280 nan 0.000 0.507 41 M N -0.646 119.151 119.600 0.328 0.000 2.108 41 M HA -0.192 4.290 4.480 0.004 0.000 0.261 41 M C 2.232 178.596 176.300 0.107 0.000 1.066 41 M CA 1.315 56.786 55.300 0.284 0.000 1.107 41 M CB -1.416 31.401 32.600 0.362 0.000 1.356 41 M HN 0.445 nan 8.290 nan 0.000 0.406 42 L N 0.723 122.002 121.223 0.094 0.000 2.046 42 L HA -0.070 4.272 4.340 0.004 0.000 0.208 42 L C 2.565 179.400 176.870 -0.058 0.000 1.077 42 L CA 2.019 56.884 54.840 0.041 0.000 0.747 42 L CB -0.945 41.151 42.059 0.062 0.000 0.896 42 L HN 0.254 nan 8.230 nan 0.000 0.432 43 A N -0.991 121.759 122.820 -0.116 0.000 1.883 43 A HA -0.212 4.111 4.320 0.004 0.000 0.217 43 A C 2.204 179.608 177.584 -0.300 0.000 1.186 43 A CA 1.805 53.727 52.037 -0.193 0.000 0.624 43 A CB -0.600 18.262 19.000 -0.232 0.000 0.822 43 A HN 0.512 nan 8.150 nan 0.000 0.444 44 E N -0.322 119.595 120.200 -0.472 0.000 2.106 44 E HA -0.128 4.225 4.350 0.004 0.000 0.192 44 E C 2.343 178.597 176.600 -0.576 0.000 0.984 44 E CA 1.144 57.105 56.400 -0.732 0.000 0.806 44 E CB -0.450 28.356 29.700 -1.490 0.000 0.750 44 E HN 0.565 nan 8.360 nan 0.000 0.458 45 S N 0.431 115.940 115.700 -0.318 0.000 2.370 45 S HA -0.191 4.281 4.470 0.004 0.000 0.226 45 S C 2.046 176.608 174.600 -0.064 0.000 1.033 45 S CA 1.481 59.648 58.200 -0.055 0.000 1.011 45 S CB -0.059 63.178 63.200 0.062 0.000 0.852 45 S HN 0.326 nan 8.310 nan 0.000 0.457 46 A N 0.857 123.621 122.820 -0.094 0.000 1.898 46 A HA -0.073 4.249 4.320 0.004 0.000 0.216 46 A C 2.047 179.572 177.584 -0.098 0.000 1.181 46 A CA 1.765 53.762 52.037 -0.066 0.000 0.620 46 A CB -0.861 18.104 19.000 -0.059 0.000 0.819 46 A HN 0.783 nan 8.150 nan 0.000 0.442 47 E N -0.229 119.855 120.200 -0.193 0.000 2.077 47 E HA -0.218 4.135 4.350 0.004 0.000 0.193 47 E C 1.763 178.078 176.600 -0.476 0.000 0.989 47 E CA 1.298 57.513 56.400 -0.308 0.000 0.800 47 E CB -0.119 29.375 29.700 -0.344 0.000 0.746 47 E HN 0.531 nan 8.360 nan 0.000 0.452 48 E N 0.665 120.678 120.200 -0.311 0.000 2.077 48 E HA -0.229 4.123 4.350 0.004 0.000 0.193 48 E C 2.147 178.784 176.600 0.061 0.000 0.989 48 E CA 1.003 57.324 56.400 -0.131 0.000 0.800 48 E CB -0.375 29.361 29.700 0.059 0.000 0.746 48 E HN 0.304 nan 8.360 nan 0.000 0.452 49 R N 0.911 121.481 120.500 0.117 0.000 2.083 49 R HA -0.166 4.177 4.340 0.004 0.000 0.237 49 R C 2.063 178.542 176.300 0.299 0.000 1.137 49 R CA 1.439 57.709 56.100 0.284 0.000 0.951 49 R CB 0.073 30.453 30.300 0.134 0.000 0.851 49 R HN 0.016 nan 8.270 nan 0.000 0.434 50 E N -0.092 120.201 120.200 0.155 0.000 2.077 50 E HA -0.196 4.157 4.350 0.004 0.000 0.193 50 E C 1.984 178.800 176.600 0.360 0.000 0.989 50 E CA 1.227 57.751 56.400 0.206 0.000 0.800 50 E CB -0.397 29.379 29.700 0.126 0.000 0.746 50 E HN 0.535 nan 8.360 nan 0.000 0.452 51 H N -0.079 119.134 119.070 0.237 0.000 2.319 51 H HA -0.078 4.480 4.556 0.004 0.000 0.299 51 H C 2.196 177.677 175.328 0.256 0.000 1.092 51 H CA 1.397 57.627 56.048 0.304 0.000 1.302 51 H CB -0.980 28.924 29.762 0.236 0.000 1.373 51 H HN 0.305 nan 8.280 nan 0.000 0.497 52 G N 0.657 109.590 108.800 0.222 0.000 2.440 52 G HA2 -0.204 3.758 3.960 0.004 0.000 0.218 52 G HA3 -0.204 3.758 3.960 0.004 0.000 0.218 52 G C 1.863 176.858 174.900 0.159 0.000 1.154 52 G CA 0.832 45.862 45.100 -0.117 0.000 0.767 52 G HN 0.331 nan 8.290 nan 0.000 0.552 53 L N 0.766 122.205 121.223 0.361 0.000 2.131 53 L HA 0.002 4.344 4.340 0.004 0.000 0.210 53 L C 3.125 180.193 176.870 0.330 0.000 1.092 53 L CA 0.890 55.940 54.840 0.350 0.000 0.759 53 L CB -0.593 41.648 42.059 0.304 0.000 0.903 53 L HN 0.342 nan 8.230 nan 0.000 0.435 54 G N -0.416 108.619 108.800 0.391 0.000 2.402 54 G HA2 -0.241 3.721 3.960 0.004 0.000 0.216 54 G HA3 -0.241 3.721 3.960 0.004 0.000 0.216 54 G C 1.358 176.527 174.900 0.448 0.000 1.162 54 G CA 0.313 45.675 45.100 0.436 0.000 0.777 54 G HN 0.155 nan 8.290 nan 0.000 0.539 55 F N 0.680 120.810 119.950 0.301 0.000 2.102 55 F HA -0.069 4.459 4.527 0.003 0.000 0.298 55 F C 2.906 178.906 175.800 0.333 0.000 1.105 55 F CA 0.860 59.019 58.000 0.265 0.000 1.239 55 F CB -0.630 38.313 39.000 -0.096 0.000 0.991 55 F HN -0.035 nan 8.300 nan 0.000 0.474 56 V N 0.132 120.281 119.914 0.392 0.000 2.287 56 V HA -0.347 3.776 4.120 0.004 0.000 0.248 56 V C 2.147 178.365 176.094 0.207 0.000 1.053 56 V CA 2.354 64.822 62.300 0.281 0.000 1.027 56 V CB -0.619 31.350 31.823 0.243 0.000 0.646 56 V HN 0.294 nan 8.190 nan 0.000 0.447 57 D N -0.678 119.845 120.400 0.204 0.000 2.097 57 D HA -0.234 4.408 4.640 0.004 0.000 0.195 57 D C 1.954 178.290 176.300 0.059 0.000 0.989 57 D CA 1.488 55.566 54.000 0.130 0.000 0.827 57 D CB -0.245 40.651 40.800 0.160 0.000 0.966 57 D HN 0.377 nan 8.370 nan 0.000 0.456 58 F N 0.915 120.791 119.950 -0.123 0.000 2.102 58 F HA -0.110 4.419 4.527 0.004 0.000 0.298 58 F C 2.193 177.797 175.800 -0.328 0.000 1.105 58 F CA 1.856 59.641 58.000 -0.360 0.000 1.239 58 F CB -0.560 37.865 39.000 -0.959 0.000 0.991 58 F HN 0.030 nan 8.300 nan 0.000 0.474 59 A N 0.515 123.288 122.820 -0.078 0.000 1.908 59 A HA -0.241 4.081 4.320 0.004 0.000 0.218 59 A C 2.057 179.500 177.584 -0.236 0.000 1.181 59 A CA 2.008 53.887 52.037 -0.264 0.000 0.627 59 A CB -0.993 17.979 19.000 -0.046 0.000 0.818 59 A HN 0.518 nan 8.150 nan 0.000 0.445 60 N N 0.106 118.734 118.700 -0.121 0.000 2.120 60 N HA -0.132 4.610 4.740 0.004 0.000 0.188 60 N C 1.605 177.012 175.510 -0.171 0.000 1.024 60 N CA 1.595 54.583 53.050 -0.104 0.000 0.852 60 N CB -0.350 38.115 38.487 -0.038 0.000 1.003 60 N HN 0.588 nan 8.380 nan 0.000 0.424 61 K N 0.158 120.414 120.400 -0.240 0.000 2.097 61 K HA 0.024 4.347 4.320 0.004 0.000 0.205 61 K C 1.531 177.919 176.600 -0.354 0.000 1.050 61 K CA 0.630 56.751 56.287 -0.276 0.000 0.938 61 K CB 0.102 32.427 32.500 -0.291 0.000 0.718 61 K HN -0.020 nan 8.250 nan 0.000 0.442 62 R N 1.259 121.444 120.500 -0.526 0.000 2.356 62 R HA 0.057 4.399 4.340 0.004 0.000 0.234 62 R C -0.540 175.567 176.300 -0.323 0.000 0.929 62 R CA 0.103 55.899 56.100 -0.507 0.000 1.084 62 R CB -0.662 29.138 30.300 -0.834 0.000 1.105 62 R HN 0.329 nan 8.270 nan 0.000 0.515 63 N N 0.160 118.712 118.700 -0.246 0.000 2.735 63 N HA -0.207 4.535 4.740 0.004 0.000 0.248 63 N C -0.802 174.610 175.510 -0.164 0.000 1.083 63 N CA 0.469 53.419 53.050 -0.166 0.000 0.703 63 N CB -1.142 37.270 38.487 -0.126 0.000 1.005 63 N HN 0.250 nan 8.380 nan 0.000 0.550 64 I N 1.457 121.897 120.570 -0.218 0.000 2.301 64 I HA 0.223 4.395 4.170 0.004 0.000 0.292 64 I C -1.741 174.313 176.117 -0.104 0.000 1.046 64 I CA -1.860 59.322 61.300 -0.196 0.000 1.282 64 I CB 0.541 38.314 38.000 -0.379 0.000 1.409 64 I HN -0.130 nan 8.210 nan 0.000 0.484 65 P HA 0.118 nan 4.420 nan 0.000 0.267 65 P C -0.702 176.611 177.300 0.022 0.000 1.205 65 P CA 0.048 63.138 63.100 -0.016 0.000 0.765 65 P CB 0.890 32.585 31.700 -0.009 0.000 0.828 66 I N 3.404 123.998 120.570 0.039 0.000 2.339 66 I HA 0.272 4.444 4.170 0.004 0.000 0.290 66 I C 0.427 176.582 176.117 0.064 0.000 0.994 66 I CA -0.631 60.714 61.300 0.075 0.000 1.191 66 I CB 1.084 39.147 38.000 0.104 0.000 1.343 66 I HN 0.293 nan 8.210 nan 0.000 0.458 67 E N 6.113 126.352 120.200 0.064 0.000 2.114 67 E HA 0.439 4.791 4.350 0.004 0.000 0.266 67 E C -0.659 175.984 176.600 0.071 0.000 0.896 67 E CA -0.399 56.036 56.400 0.057 0.000 0.750 67 E CB 1.598 31.324 29.700 0.042 0.000 1.121 67 E HN 0.401 nan 8.360 nan 0.000 0.413 68 L N 3.534 124.809 121.223 0.086 0.000 2.462 68 L HA 0.114 4.456 4.340 0.004 0.000 0.272 68 L C 0.538 177.461 176.870 0.087 0.000 1.166 68 L CA 0.113 55.021 54.840 0.113 0.000 0.880 68 L CB 0.277 42.416 42.059 0.134 0.000 1.142 68 L HN 0.430 nan 8.230 nan 0.000 0.473 69 Q N 2.022 121.876 119.800 0.089 0.000 2.193 69 Q HA 0.591 4.934 4.340 0.004 0.000 0.246 69 Q C -0.015 176.027 176.000 0.071 0.000 0.959 69 Q CA -0.932 54.909 55.803 0.063 0.000 0.904 69 Q CB 1.385 30.150 28.738 0.045 0.000 1.238 69 Q HN 0.753 nan 8.270 nan 0.000 0.469 70 A N 0.746 123.594 122.820 0.047 0.000 2.520 70 A HA 0.227 4.550 4.320 0.004 0.000 0.235 70 A C -0.263 177.352 177.584 0.053 0.000 1.065 70 A CA -0.311 51.750 52.037 0.040 0.000 0.764 70 A CB 0.173 19.186 19.000 0.022 0.000 1.002 70 A HN 0.442 nan 8.150 nan 0.000 0.502 71 V N 5.495 125.440 119.914 0.052 0.000 2.348 71 V HA 0.303 4.425 4.120 0.004 0.000 0.270 71 V C -1.649 174.461 176.094 0.028 0.000 1.037 71 V CA -1.099 61.237 62.300 0.060 0.000 0.872 71 V CB 0.581 32.447 31.823 0.072 0.000 1.002 71 V HN 0.926 nan 8.190 nan 0.000 0.464 72 P HA 0.301 nan 4.420 nan 0.000 0.272 72 P C -0.200 177.096 177.300 -0.008 0.000 1.230 72 P CA -0.266 62.834 63.100 0.000 0.000 0.788 72 P CB 0.767 32.462 31.700 -0.008 0.000 0.949 73 A N 3.377 126.185 122.820 -0.020 0.000 2.511 73 A HA 0.350 4.672 4.320 0.004 0.000 0.242 73 A C -1.861 175.694 177.584 -0.050 0.000 1.069 73 A CA -0.803 51.215 52.037 -0.031 0.000 0.763 73 A CB -1.401 17.576 19.000 -0.037 0.000 1.001 73 A HN 0.420 nan 8.150 nan 0.000 0.498 74 P HA 0.253 nan 4.420 nan 0.000 0.276 74 P C 0.680 177.883 177.300 -0.161 0.000 1.235 74 P CA -0.121 62.925 63.100 -0.091 0.000 0.772 74 P CB 0.896 32.554 31.700 -0.070 0.000 0.871 75 V N 0.113 119.910 119.914 -0.195 0.000 3.455 75 V HA -0.035 4.088 4.120 0.004 0.000 0.250 75 V C 1.875 177.744 176.094 -0.376 0.000 1.230 75 V CA 1.140 63.299 62.300 -0.235 0.000 1.105 75 V CB -1.064 30.663 31.823 -0.160 0.000 0.850 75 V HN 0.460 nan 8.190 nan 0.000 0.461 76 S N 2.296 117.736 115.700 -0.432 0.000 2.420 76 S HA -0.300 4.172 4.470 0.004 0.000 0.237 76 S C 2.008 175.760 174.600 -1.413 0.000 1.023 76 S CA 1.684 59.500 58.200 -0.640 0.000 0.991 76 S CB -1.746 61.244 63.200 -0.350 0.000 0.792 76 S HN 1.023 nan 8.310 nan 0.000 0.488 77 C N 1.309 119.686 119.300 -1.539 0.000 2.432 77 C HA 0.461 4.924 4.460 0.004 0.000 0.282 77 C C 2.884 177.387 174.990 -0.813 0.000 1.388 77 C CA -0.214 57.696 59.018 -1.848 0.000 1.777 77 C CB -1.855 25.318 27.740 -0.945 0.000 1.882 77 C HN 0.636 nan 8.230 nan 0.000 0.520 78 A N 1.627 124.127 122.820 -0.533 0.000 1.940 78 A HA -0.181 4.141 4.320 0.004 0.000 0.219 78 A C 2.082 179.534 177.584 -0.220 0.000 1.176 78 A CA 2.068 53.945 52.037 -0.266 0.000 0.631 78 A CB -0.566 18.312 19.000 -0.202 0.000 0.814 78 A HN 0.770 nan 8.150 nan 0.000 0.446 79 E N -1.616 118.375 120.200 -0.349 0.000 2.385 79 E HA -0.028 4.324 4.350 0.004 0.000 0.194 79 E C -0.350 176.201 176.600 -0.081 0.000 1.013 79 E CA -0.328 55.954 56.400 -0.196 0.000 0.866 79 E CB 0.029 29.613 29.700 -0.194 0.000 0.832 79 E HN 0.691 nan 8.360 nan 0.000 0.500 80 W N 1.820 122.972 121.300 -0.247 0.000 2.322 80 W HA 0.037 4.699 4.660 0.003 0.000 0.328 80 W C 1.108 177.482 176.519 -0.242 0.000 1.395 80 W CA -0.171 56.893 57.345 -0.468 0.000 1.267 80 W CB 0.212 29.043 29.460 -1.048 0.000 1.259 80 W HN 0.017 nan 8.180 nan 0.000 0.560 81 S N 0.341 116.084 115.700 0.071 0.000 2.687 81 S HA 0.198 4.670 4.470 0.004 0.000 0.247 81 S C 0.334 175.112 174.600 0.298 0.000 1.050 81 S CA 0.074 58.436 58.200 0.270 0.000 1.063 81 S CB 0.150 63.471 63.200 0.201 0.000 1.039 81 S HN 0.300 nan 8.310 nan 0.000 0.580 82 S N 0.249 115.955 115.700 0.010 0.000 2.618 82 S HA 0.674 5.146 4.470 0.004 0.000 0.277 82 S C -2.828 171.598 174.600 -0.291 0.000 1.138 82 S CA -1.269 56.965 58.200 0.058 0.000 0.844 82 S CB 1.323 64.557 63.200 0.056 0.000 1.127 82 S HN -0.120 nan 8.310 nan 0.000 0.474 83 P HA -0.123 nan 4.420 nan 0.000 0.216 83 P C 1.350 178.600 177.300 -0.083 0.000 1.150 83 P CA 1.351 64.352 63.100 -0.164 0.000 0.843 83 P CB 0.086 31.605 31.700 -0.302 0.000 0.787 84 E N -0.288 119.866 120.200 -0.077 0.000 2.085 84 E HA -0.241 4.111 4.350 0.004 0.000 0.194 84 E C 1.375 177.904 176.600 -0.118 0.000 0.994 84 E CA 1.365 57.743 56.400 -0.037 0.000 0.801 84 E CB -0.345 29.331 29.700 -0.040 0.000 0.743 84 E HN 0.181 nan 8.360 nan 0.000 0.453 85 D N -0.036 120.225 120.400 -0.232 0.000 2.117 85 D HA -0.150 4.493 4.640 0.004 0.000 0.197 85 D C 2.084 178.043 176.300 -0.568 0.000 0.987 85 D CA 1.147 54.989 54.000 -0.263 0.000 0.829 85 D CB -0.229 40.457 40.800 -0.190 0.000 0.961 85 D HN 0.140 nan 8.370 nan 0.000 0.460 86 V N -0.016 119.257 119.914 -1.069 0.000 2.270 86 V HA -0.214 3.908 4.120 0.004 0.000 0.245 86 V C 2.203 177.745 176.094 -0.920 0.000 1.043 86 V CA 1.410 62.669 62.300 -1.734 0.000 1.014 86 V CB -0.854 29.672 31.823 -2.162 0.000 0.645 86 V HN 0.243 nan 8.190 nan 0.000 0.447 87 W N 0.048 121.099 121.300 -0.416 0.000 2.342 87 W HA -0.236 4.426 4.660 0.003 0.000 0.297 87 W C 2.740 179.149 176.519 -0.182 0.000 1.213 87 W CA 1.646 58.860 57.345 -0.218 0.000 1.251 87 W CB -0.456 28.910 29.460 -0.157 0.000 1.136 87 W HN 0.217 nan 8.180 nan 0.000 0.526 88 Q N 0.381 120.183 119.800 0.003 0.000 2.084 88 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 88 Q C 2.063 178.053 176.000 -0.016 0.000 0.978 88 Q CA 2.488 58.292 55.803 0.002 0.000 0.844 88 Q CB -0.649 28.081 28.738 -0.014 0.000 0.898 88 Q HN 0.064 nan 8.270 nan 0.000 0.426 89 S N 0.053 115.721 115.700 -0.053 0.000 2.382 89 S HA -0.088 4.385 4.470 0.004 0.000 0.228 89 S C 1.675 176.240 174.600 -0.058 0.000 1.027 89 S CA 1.120 59.328 58.200 0.014 0.000 0.991 89 S CB -0.237 63.103 63.200 0.234 0.000 0.823 89 S HN 0.367 nan 8.310 nan 0.000 0.469 90 I N 1.198 121.680 120.570 -0.148 0.000 2.252 90 I HA -0.075 4.097 4.170 0.004 0.000 0.245 90 I C 2.232 178.338 176.117 -0.018 0.000 1.102 90 I CA 0.835 62.027 61.300 -0.180 0.000 1.385 90 I CB -1.373 36.483 38.000 -0.240 0.000 1.064 90 I HN 0.267 nan 8.210 nan 0.000 0.414 91 L N 1.322 122.577 121.223 0.054 0.000 2.012 91 L HA -0.219 4.124 4.340 0.004 0.000 0.210 91 L C 2.395 179.290 176.870 0.042 0.000 1.073 91 L CA 1.925 56.811 54.840 0.077 0.000 0.748 91 L CB -0.682 41.422 42.059 0.076 0.000 0.891 91 L HN 0.241 nan 8.230 nan 0.000 0.431 92 E N -0.857 119.354 120.200 0.018 0.000 2.153 92 E HA -0.246 4.106 4.350 0.004 0.000 0.194 92 E C 2.102 178.703 176.600 0.002 0.000 0.988 92 E CA 1.277 57.683 56.400 0.010 0.000 0.811 92 E CB -0.316 29.386 29.700 0.004 0.000 0.746 92 E HN 0.458 nan 8.360 nan 0.000 0.466 93 L N 1.362 122.574 121.223 -0.019 0.000 2.017 93 L HA -0.173 4.169 4.340 0.004 0.000 0.208 93 L C 1.999 178.878 176.870 0.014 0.000 1.073 93 L CA 1.800 56.620 54.840 -0.034 0.000 0.745 93 L CB -0.102 41.881 42.059 -0.127 0.000 0.894 93 L HN -0.046 nan 8.230 nan 0.000 0.432 94 E N -0.448 119.783 120.200 0.051 0.000 2.107 94 E HA -0.205 4.148 4.350 0.004 0.000 0.191 94 E C 2.165 178.808 176.600 0.073 0.000 0.982 94 E CA 1.093 57.554 56.400 0.102 0.000 0.809 94 E CB -0.167 29.628 29.700 0.158 0.000 0.756 94 E HN 0.687 nan 8.360 nan 0.000 0.459 95 Q N 0.354 120.185 119.800 0.053 0.000 2.084 95 Q HA -0.112 4.231 4.340 0.004 0.000 0.202 95 Q C 2.155 178.170 176.000 0.026 0.000 0.978 95 Q CA 1.610 57.436 55.803 0.039 0.000 0.844 95 Q CB -0.186 28.570 28.738 0.029 0.000 0.898 95 Q HN 0.213 nan 8.270 nan 0.000 0.426 96 A N 1.218 124.047 122.820 0.015 0.000 1.930 96 A HA -0.193 4.129 4.320 0.004 0.000 0.217 96 A C 1.747 179.328 177.584 -0.005 0.000 1.175 96 A CA 1.336 53.373 52.037 0.000 0.000 0.627 96 A CB -0.429 18.565 19.000 -0.010 0.000 0.815 96 A HN 0.271 nan 8.150 nan 0.000 0.443 97 N N 0.149 118.853 118.700 0.008 0.000 2.036 97 N HA -0.130 4.613 4.740 0.004 0.000 0.195 97 N C 1.772 177.286 175.510 0.007 0.000 1.037 97 N CA 2.135 55.185 53.050 0.000 0.000 0.855 97 N CB -0.992 37.525 38.487 0.050 0.000 1.033 97 N HN 0.488 nan 8.380 nan 0.000 0.423 98 T N 1.400 115.978 114.554 0.041 0.000 2.684 98 T HA -0.087 4.265 4.350 0.004 0.000 0.267 98 T C 1.997 176.726 174.700 0.047 0.000 1.036 98 T CA 1.063 63.200 62.100 0.061 0.000 1.148 98 T CB -0.096 68.813 68.868 0.067 0.000 0.863 98 T HN 0.287 nan 8.240 nan 0.000 0.436 99 R N 1.181 121.695 120.500 0.024 0.000 2.081 99 R HA -0.093 4.249 4.340 0.004 0.000 0.235 99 R C 3.022 179.324 176.300 0.002 0.000 1.131 99 R CA 1.720 57.828 56.100 0.013 0.000 0.960 99 R CB -0.484 29.819 30.300 0.004 0.000 0.856 99 R HN 0.535 nan 8.270 nan 0.000 0.436 100 S N 0.912 116.599 115.700 -0.021 0.000 2.383 100 S HA -0.093 4.379 4.470 0.004 0.000 0.227 100 S C 2.075 176.645 174.600 -0.050 0.000 1.026 100 S CA 0.838 59.007 58.200 -0.052 0.000 0.981 100 S CB -0.410 62.732 63.200 -0.097 0.000 0.818 100 S HN 0.209 nan 8.310 nan 0.000 0.472 101 L N 0.658 121.863 121.223 -0.031 0.000 2.056 101 L HA 0.013 4.355 4.340 0.004 0.000 0.207 101 L C 2.651 179.614 176.870 0.155 0.000 1.078 101 L CA 1.093 55.942 54.840 0.016 0.000 0.749 101 L CB -0.563 41.516 42.059 0.033 0.000 0.901 101 L HN 0.311 nan 8.230 nan 0.000 0.433 102 L N -0.506 120.800 121.223 0.138 0.000 2.056 102 L HA -0.192 4.150 4.340 0.004 0.000 0.207 102 L C 2.346 179.251 176.870 0.060 0.000 1.078 102 L CA 0.886 55.784 54.840 0.097 0.000 0.749 102 L CB -0.637 41.437 42.059 0.026 0.000 0.901 102 L HN 0.343 nan 8.230 nan 0.000 0.433 103 N N 0.197 118.919 118.700 0.036 0.000 2.120 103 N HA -0.188 4.555 4.740 0.004 0.000 0.188 103 N C 1.778 177.311 175.510 0.037 0.000 1.024 103 N CA 1.155 54.219 53.050 0.024 0.000 0.852 103 N CB -0.344 38.146 38.487 0.005 0.000 1.003 103 N HN 0.164 nan 8.380 nan 0.000 0.424 104 L N 1.064 122.313 121.223 0.042 0.000 2.056 104 L HA 0.020 4.362 4.340 0.004 0.000 0.207 104 L C 2.067 179.001 176.870 0.107 0.000 1.078 104 L CA 1.481 56.360 54.840 0.065 0.000 0.749 104 L CB -0.911 41.165 42.059 0.027 0.000 0.901 104 L HN 0.116 nan 8.230 nan 0.000 0.433 105 A N -0.770 122.133 122.820 0.138 0.000 1.933 105 A HA -0.237 4.085 4.320 0.004 0.000 0.218 105 A C 2.250 179.886 177.584 0.086 0.000 1.175 105 A CA 1.716 53.849 52.037 0.160 0.000 0.628 105 A CB -0.664 18.487 19.000 0.251 0.000 0.814 105 A HN 0.546 nan 8.150 nan 0.000 0.444 106 E N 0.355 120.590 120.200 0.057 0.000 2.106 106 E HA -0.003 4.349 4.350 0.004 0.000 0.192 106 E C 1.980 178.598 176.600 0.031 0.000 0.984 106 E CA 1.485 57.904 56.400 0.032 0.000 0.806 106 E CB -0.517 29.195 29.700 0.019 0.000 0.750 106 E HN 0.435 nan 8.360 nan 0.000 0.458 107 A N 1.008 123.852 122.820 0.040 0.000 1.883 107 A HA -0.116 4.207 4.320 0.004 0.000 0.217 107 A C 2.481 180.085 177.584 0.033 0.000 1.186 107 A CA 2.379 54.437 52.037 0.036 0.000 0.624 107 A CB -1.163 17.868 19.000 0.052 0.000 0.822 107 A HN 0.405 nan 8.150 nan 0.000 0.444 108 A N -0.982 121.871 122.820 0.056 0.000 1.902 108 A HA -0.098 4.225 4.320 0.004 0.000 0.217 108 A C 2.489 180.059 177.584 -0.023 0.000 1.181 108 A CA 2.184 54.245 52.037 0.040 0.000 0.623 108 A CB -0.982 18.071 19.000 0.088 0.000 0.818 108 A HN 0.592 nan 8.150 nan 0.000 0.443 109 S N -0.990 114.705 115.700 -0.009 0.000 2.368 109 S HA -0.149 4.323 4.470 0.004 0.000 0.225 109 S C 2.066 176.679 174.600 0.023 0.000 1.030 109 S CA 2.214 60.398 58.200 -0.028 0.000 0.999 109 S CB -0.611 62.591 63.200 0.005 0.000 0.844 109 S HN 0.611 nan 8.310 nan 0.000 0.459 110 T N 1.349 115.909 114.554 0.010 0.000 2.720 110 T HA -0.133 4.220 4.350 0.004 0.000 0.268 110 T C 1.799 176.433 174.700 -0.110 0.000 1.037 110 T CA 1.543 63.637 62.100 -0.011 0.000 1.144 110 T CB -0.635 68.224 68.868 -0.016 0.000 0.864 110 T HN 0.813 nan 8.240 nan 0.000 0.444 111 C N 0.778 120.008 119.300 -0.116 0.000 2.525 111 C HA 0.450 4.912 4.460 0.004 0.000 0.313 111 C C 0.653 175.530 174.990 -0.190 0.000 1.311 111 C CA -0.980 57.913 59.018 -0.208 0.000 1.725 111 C CB -2.185 25.488 27.740 -0.111 0.000 1.926 111 C HN 0.742 nan 8.230 nan 0.000 0.595 112 H N -0.255 118.679 119.070 -0.226 0.000 2.791 112 H HA -0.165 4.392 4.556 0.002 0.000 0.302 112 H C -0.231 174.773 175.328 -0.541 0.000 1.198 112 H CA 0.702 56.457 56.048 -0.489 0.000 1.145 112 H CB -1.219 28.416 29.762 -0.211 0.000 1.385 112 H HN 0.633 nan 8.280 nan 0.000 0.409 113 D N 0.287 120.544 120.400 -0.238 0.000 2.517 113 D HA 0.040 4.683 4.640 0.004 0.000 0.220 113 D C 0.682 176.938 176.300 -0.073 0.000 1.158 113 D CA -0.234 53.721 54.000 -0.075 0.000 0.992 113 D CB -0.284 40.527 40.800 0.018 0.000 1.058 113 D HN 0.239 nan 8.370 nan 0.000 0.516 114 F N 1.609 121.636 119.950 0.127 0.000 2.216 114 F HA -0.109 4.421 4.527 0.004 0.000 0.300 114 F C 2.518 178.397 175.800 0.133 0.000 1.085 114 F CA 0.842 58.909 58.000 0.112 0.000 1.326 114 F CB -0.445 38.604 39.000 0.082 0.000 1.027 114 F HN 0.406 nan 8.300 nan 0.000 0.497 115 A N -0.068 122.943 122.820 0.318 0.000 1.902 115 A HA -0.121 4.201 4.320 0.004 0.000 0.217 115 A C 2.389 180.158 177.584 0.309 0.000 1.181 115 A CA 1.905 54.133 52.037 0.318 0.000 0.623 115 A CB -1.201 17.995 19.000 0.327 0.000 0.818 115 A HN 0.169 nan 8.150 nan 0.000 0.443 116 V N 0.036 120.109 119.914 0.265 0.000 2.343 116 V HA -0.318 3.805 4.120 0.004 0.000 0.247 116 V C 2.657 178.850 176.094 0.165 0.000 1.051 116 V CA 2.200 64.611 62.300 0.185 0.000 1.036 116 V CB -0.707 31.265 31.823 0.248 0.000 0.654 116 V HN 0.568 nan 8.190 nan 0.000 0.451 117 M N -0.224 119.472 119.600 0.161 0.000 2.080 117 M HA -0.210 4.272 4.480 0.004 0.000 0.260 117 M C 2.406 178.800 176.300 0.157 0.000 1.068 117 M CA 2.273 57.670 55.300 0.162 0.000 1.109 117 M CB -0.649 32.037 32.600 0.145 0.000 1.342 117 M HN 0.421 nan 8.290 nan 0.000 0.405 118 A N 0.137 123.061 122.820 0.173 0.000 1.902 118 A HA -0.212 4.110 4.320 0.004 0.000 0.217 118 A C 1.992 179.627 177.584 0.085 0.000 1.181 118 A CA 1.523 53.643 52.037 0.139 0.000 0.623 118 A CB -1.080 18.020 19.000 0.168 0.000 0.818 118 A HN 0.535 nan 8.150 nan 0.000 0.443 119 F N 0.604 120.496 119.950 -0.095 0.000 2.161 119 F HA -0.138 4.391 4.527 0.003 0.000 0.300 119 F C 1.762 177.490 175.800 -0.120 0.000 1.089 119 F CA 1.660 59.518 58.000 -0.238 0.000 1.282 119 F CB -0.202 38.331 39.000 -0.780 0.000 1.010 119 F HN 0.139 nan 8.300 nan 0.000 0.485 120 L N -0.262 120.850 121.223 -0.184 0.000 2.313 120 L HA -0.136 4.207 4.340 0.004 0.000 0.214 120 L C 2.000 178.678 176.870 -0.320 0.000 1.119 120 L CA 0.965 55.645 54.840 -0.266 0.000 0.809 120 L CB -0.891 41.039 42.059 -0.215 0.000 0.933 120 L HN 0.201 nan 8.230 nan 0.000 0.449 121 N N 0.462 119.093 118.700 -0.114 0.000 2.037 121 N HA -0.190 4.553 4.740 0.004 0.000 0.196 121 N C -1.002 174.439 175.510 -0.115 0.000 1.034 121 N CA 1.562 54.618 53.050 0.009 0.000 0.861 121 N CB -0.724 37.788 38.487 0.042 0.000 1.039 121 N HN 0.276 nan 8.380 nan 0.000 0.427 122 P HA -0.095 nan 4.420 nan 0.000 0.221 122 P C 0.705 177.735 177.300 -0.451 0.000 1.150 122 P CA 1.115 63.989 63.100 -0.376 0.000 0.800 122 P CB -0.106 31.278 31.700 -0.528 0.000 0.787 123 F N -0.413 119.321 119.950 -0.359 0.000 2.146 123 F HA -0.161 4.368 4.527 0.003 0.000 0.298 123 F C 2.774 178.456 175.800 -0.197 0.000 1.096 123 F CA 1.320 59.118 58.000 -0.336 0.000 1.275 123 F CB -1.525 37.229 39.000 -0.409 0.000 1.008 123 F HN 0.046 nan 8.300 nan 0.000 0.480 124 H N 0.253 119.367 119.070 0.074 0.000 2.352 124 H HA -0.130 4.429 4.556 0.006 0.000 0.299 124 H C 2.451 177.786 175.328 0.013 0.000 1.097 124 H CA 1.641 57.713 56.048 0.040 0.000 1.311 124 H CB -0.866 28.910 29.762 0.024 0.000 1.377 124 H HN 0.283 nan 8.280 nan 0.000 0.504 125 L N 0.310 121.591 121.223 0.096 0.000 2.056 125 L HA -0.171 4.171 4.340 0.004 0.000 0.207 125 L C 2.812 179.692 176.870 0.017 0.000 1.078 125 L CA 1.126 55.987 54.840 0.036 0.000 0.749 125 L CB -0.458 41.597 42.059 -0.007 0.000 0.901 125 L HN 0.251 nan 8.230 nan 0.000 0.433 126 Q N -0.351 119.438 119.800 -0.018 0.000 2.124 126 Q HA -0.242 4.100 4.340 0.004 0.000 0.202 126 Q C 2.308 178.347 176.000 0.066 0.000 0.977 126 Q CA 1.351 57.157 55.803 0.005 0.000 0.850 126 Q CB 0.130 28.844 28.738 -0.040 0.000 0.901 126 Q HN 0.420 nan 8.270 nan 0.000 0.429 127 Q N -0.277 119.576 119.800 0.089 0.000 2.096 127 Q HA -0.132 4.211 4.340 0.004 0.000 0.204 127 Q C 2.233 178.287 176.000 0.091 0.000 0.982 127 Q CA 1.262 57.131 55.803 0.110 0.000 0.850 127 Q CB -0.453 28.358 28.738 0.122 0.000 0.901 127 Q HN 0.303 nan 8.270 nan 0.000 0.422 128 V N 2.165 122.124 119.914 0.076 0.000 2.287 128 V HA -0.289 3.834 4.120 0.004 0.000 0.248 128 V C 1.939 178.066 176.094 0.055 0.000 1.053 128 V CA 2.008 64.342 62.300 0.058 0.000 1.027 128 V CB -0.612 31.237 31.823 0.044 0.000 0.646 128 V HN 0.354 nan 8.190 nan 0.000 0.447 129 N N -0.087 118.646 118.700 0.054 0.000 2.142 129 N HA -0.140 4.603 4.740 0.004 0.000 0.186 129 N C 1.844 177.400 175.510 0.077 0.000 1.023 129 N CA 1.420 54.502 53.050 0.053 0.000 0.852 129 N CB -0.287 38.225 38.487 0.043 0.000 0.998 129 N HN 0.600 nan 8.380 nan 0.000 0.424 130 E N 0.971 121.230 120.200 0.099 0.000 2.047 130 E HA -0.118 4.234 4.350 0.004 0.000 0.191 130 E C 1.657 178.342 176.600 0.141 0.000 0.987 130 E CA 0.718 57.201 56.400 0.138 0.000 0.799 130 E CB -0.093 29.706 29.700 0.164 0.000 0.752 130 E HN 0.488 nan 8.360 nan 0.000 0.449 131 E N 0.863 121.132 120.200 0.115 0.000 2.077 131 E HA -0.218 4.134 4.350 0.004 0.000 0.193 131 E C 1.833 178.477 176.600 0.074 0.000 0.989 131 E CA 1.320 57.779 56.400 0.098 0.000 0.800 131 E CB -0.089 29.656 29.700 0.076 0.000 0.746 131 E HN 0.201 nan 8.360 nan 0.000 0.452 132 D N 0.974 121.410 120.400 0.059 0.000 2.097 132 D HA -0.187 4.455 4.640 0.004 0.000 0.195 132 D C 1.967 178.285 176.300 0.030 0.000 0.989 132 D CA 1.349 55.371 54.000 0.036 0.000 0.827 132 D CB 0.055 40.873 40.800 0.029 0.000 0.966 132 D HN -0.054 nan 8.370 nan 0.000 0.456 133 K N -0.245 120.188 120.400 0.055 0.000 2.026 133 K HA -0.115 4.207 4.320 0.004 0.000 0.208 133 K C 2.020 178.633 176.600 0.022 0.000 1.048 133 K CA 1.037 57.353 56.287 0.048 0.000 0.929 133 K CB -0.037 32.532 32.500 0.115 0.000 0.713 133 K HN 0.163 nan 8.250 nan 0.000 0.439 134 I N 0.922 121.552 120.570 0.100 0.000 2.202 134 I HA -0.129 4.043 4.170 0.004 0.000 0.242 134 I C 2.542 178.671 176.117 0.021 0.000 1.091 134 I CA 1.542 62.918 61.300 0.128 0.000 1.368 134 I CB -1.858 36.297 38.000 0.258 0.000 1.058 134 I HN 0.319 nan 8.210 nan 0.000 0.410 135 G N -0.026 108.789 108.800 0.024 0.000 2.440 135 G HA2 -0.297 3.666 3.960 0.004 0.000 0.218 135 G HA3 -0.297 3.666 3.960 0.004 0.000 0.218 135 G C 1.890 176.749 174.900 -0.069 0.000 1.154 135 G CA 1.279 46.372 45.100 -0.012 0.000 0.767 135 G HN 0.442 nan 8.290 nan 0.000 0.552 136 S N 0.091 115.741 115.700 -0.083 0.000 2.368 136 S HA -0.019 4.453 4.470 0.004 0.000 0.224 136 S C 2.421 176.893 174.600 -0.213 0.000 1.029 136 S CA 0.985 59.114 58.200 -0.119 0.000 0.988 136 S CB -0.265 62.878 63.200 -0.095 0.000 0.838 136 S HN 0.363 nan 8.310 nan 0.000 0.462 137 I N 1.191 121.571 120.570 -0.318 0.000 2.286 137 I HA -0.133 4.040 4.170 0.004 0.000 0.248 137 I C 2.342 178.099 176.117 -0.600 0.000 1.115 137 I CA 0.812 61.764 61.300 -0.580 0.000 1.392 137 I CB -0.346 37.058 38.000 -0.995 0.000 1.065 137 I HN 0.340 nan 8.210 nan 0.000 0.418 138 L N 1.296 122.272 121.223 -0.410 0.000 2.046 138 L HA -0.155 4.188 4.340 0.004 0.000 0.208 138 L C 2.573 179.325 176.870 -0.196 0.000 1.077 138 L CA 2.158 56.843 54.840 -0.258 0.000 0.747 138 L CB -0.854 41.165 42.059 -0.066 0.000 0.896 138 L HN 0.184 nan 8.230 nan 0.000 0.432 139 A N -0.524 122.201 122.820 -0.159 0.000 1.908 139 A HA -0.262 4.061 4.320 0.004 0.000 0.218 139 A C 2.353 179.854 177.584 -0.138 0.000 1.181 139 A CA 2.178 54.144 52.037 -0.119 0.000 0.627 139 A CB -0.547 18.397 19.000 -0.094 0.000 0.818 139 A HN 0.541 nan 8.150 nan 0.000 0.445 140 K N -0.653 119.635 120.400 -0.187 0.000 2.057 140 K HA -0.019 4.304 4.320 0.004 0.000 0.206 140 K C 1.863 178.350 176.600 -0.187 0.000 1.050 140 K CA 1.235 57.414 56.287 -0.179 0.000 0.935 140 K CB -0.303 32.068 32.500 -0.215 0.000 0.715 140 K HN 0.285 nan 8.250 nan 0.000 0.439 141 V N 1.235 120.988 119.914 -0.268 0.000 2.295 141 V HA -0.255 3.867 4.120 0.004 0.000 0.246 141 V C 2.087 178.101 176.094 -0.134 0.000 1.049 141 V CA 2.114 64.270 62.300 -0.239 0.000 1.024 141 V CB -0.584 31.025 31.823 -0.357 0.000 0.648 141 V HN 0.402 nan 8.190 nan 0.000 0.447 142 T N -0.626 113.857 114.554 -0.117 0.000 2.746 142 T HA -0.218 4.135 4.350 0.004 0.000 0.267 142 T C 1.745 176.415 174.700 -0.050 0.000 1.039 142 T CA 1.826 63.885 62.100 -0.068 0.000 1.142 142 T CB -0.351 68.481 68.868 -0.060 0.000 0.866 142 T HN 0.505 nan 8.240 nan 0.000 0.444 143 D N 0.925 121.289 120.400 -0.059 0.000 2.084 143 D HA -0.074 4.568 4.640 0.004 0.000 0.196 143 D C 2.227 178.509 176.300 -0.030 0.000 0.985 143 D CA 1.099 55.073 54.000 -0.042 0.000 0.826 143 D CB -0.108 40.662 40.800 -0.050 0.000 0.978 143 D HN 0.442 nan 8.370 nan 0.000 0.456 144 E N -0.353 119.824 120.200 -0.039 0.000 2.153 144 E HA -0.164 4.189 4.350 0.004 0.000 0.194 144 E C 1.381 177.987 176.600 0.011 0.000 0.988 144 E CA 0.578 56.969 56.400 -0.015 0.000 0.811 144 E CB -0.127 29.560 29.700 -0.021 0.000 0.746 144 E HN 0.167 nan 8.360 nan 0.000 0.466 145 N N 0.827 119.529 118.700 0.004 0.000 2.521 145 N HA -0.044 4.698 4.740 0.004 0.000 0.188 145 N C 1.101 176.631 175.510 0.034 0.000 1.146 145 N CA 0.267 53.337 53.050 0.034 0.000 0.893 145 N CB 0.113 38.613 38.487 0.022 0.000 0.975 145 N HN 0.058 nan 8.380 nan 0.000 0.451 146 R N -1.507 119.004 120.500 0.018 0.000 2.235 146 R HA 0.067 4.410 4.340 0.004 0.000 0.213 146 R C -0.042 176.274 176.300 0.026 0.000 1.059 146 R CA 0.777 56.888 56.100 0.018 0.000 0.997 146 R CB 0.108 30.412 30.300 0.007 0.000 0.884 146 R HN 0.049 nan 8.270 nan 0.000 0.462 147 T N 2.063 116.636 114.554 0.032 0.000 2.792 147 T HA 0.296 4.649 4.350 0.004 0.000 0.280 147 T C -2.583 172.147 174.700 0.051 0.000 0.990 147 T CA -1.705 60.416 62.100 0.034 0.000 0.960 147 T CB 2.170 71.053 68.868 0.026 0.000 0.939 147 T HN -0.181 nan 8.240 nan 0.000 0.439 148 P HA 0.222 nan 4.420 nan 0.000 0.264 148 P C 1.127 178.465 177.300 0.065 0.000 1.193 148 P CA 0.906 64.044 63.100 0.064 0.000 0.763 148 P CB 0.331 32.062 31.700 0.051 0.000 0.810 149 G N 2.297 111.150 108.800 0.088 0.000 2.304 149 G HA2 -0.356 3.606 3.960 0.004 0.000 0.252 149 G HA3 -0.356 3.606 3.960 0.004 0.000 0.252 149 G C 0.785 175.737 174.900 0.086 0.000 1.014 149 G CA 0.379 45.524 45.100 0.075 0.000 0.619 149 G HN 0.555 nan 8.290 nan 0.000 0.525 150 L N 0.554 121.828 121.223 0.084 0.000 2.046 150 L HA 0.269 4.612 4.340 0.004 0.000 0.208 150 L C 2.538 179.473 176.870 0.108 0.000 1.077 150 L CA 2.775 57.659 54.840 0.072 0.000 0.747 150 L CB -0.530 41.557 42.059 0.048 0.000 0.896 150 L HN 0.412 nan 8.230 nan 0.000 0.432 151 L N -0.397 120.924 121.223 0.163 0.000 2.079 151 L HA -0.186 4.157 4.340 0.004 0.000 0.210 151 L C 2.587 179.692 176.870 0.391 0.000 1.081 151 L CA 1.537 56.514 54.840 0.229 0.000 0.752 151 L CB -0.775 41.420 42.059 0.227 0.000 0.896 151 L HN 0.236 nan 8.230 nan 0.000 0.433 152 R N -0.384 120.331 120.500 0.358 0.000 2.154 152 R HA -0.141 4.201 4.340 0.004 0.000 0.248 152 R C 2.188 178.551 176.300 0.105 0.000 1.155 152 R CA 1.459 57.642 56.100 0.138 0.000 0.979 152 R CB -1.222 29.039 30.300 -0.065 0.000 0.869 152 R HN 0.519 nan 8.270 nan 0.000 0.452 153 S N 1.200 116.956 115.700 0.093 0.000 2.402 153 S HA -0.106 4.367 4.470 0.004 0.000 0.229 153 S C 1.885 176.521 174.600 0.059 0.000 1.021 153 S CA 0.591 58.823 58.200 0.054 0.000 0.974 153 S CB -0.206 63.015 63.200 0.035 0.000 0.800 153 S HN 0.140 nan 8.310 nan 0.000 0.484 154 L N 2.477 123.748 121.223 0.081 0.000 2.012 154 L HA -0.130 4.212 4.340 0.004 0.000 0.210 154 L C 1.915 178.824 176.870 0.067 0.000 1.073 154 L CA 2.001 56.866 54.840 0.042 0.000 0.748 154 L CB -0.866 41.195 42.059 0.003 0.000 0.891 154 L HN 0.185 nan 8.230 nan 0.000 0.431 155 D N -1.612 118.884 120.400 0.161 0.000 2.117 155 D HA -0.166 4.477 4.640 0.004 0.000 0.197 155 D C 2.099 178.452 176.300 0.087 0.000 0.987 155 D CA 1.370 55.474 54.000 0.173 0.000 0.829 155 D CB 0.107 41.120 40.800 0.355 0.000 0.961 155 D HN 0.200 nan 8.370 nan 0.000 0.460 156 V N -0.451 119.498 119.914 0.058 0.000 2.379 156 V HA -0.153 3.969 4.120 0.004 0.000 0.245 156 V C 2.268 178.375 176.094 0.021 0.000 1.044 156 V CA 1.130 63.444 62.300 0.023 0.000 1.036 156 V CB -0.059 31.765 31.823 0.001 0.000 0.664 156 V HN 0.142 nan 8.190 nan 0.000 0.453 157 V N -0.674 119.252 119.914 0.021 0.000 2.326 157 V HA -0.018 4.105 4.120 0.004 0.000 0.237 157 V C 1.369 177.472 176.094 0.015 0.000 1.044 157 V CA 1.151 63.460 62.300 0.014 0.000 1.035 157 V CB -0.461 31.367 31.823 0.008 0.000 0.675 157 V HN 0.505 nan 8.190 nan 0.000 0.470 158 S N 0.000 115.706 115.700 0.010 0.000 2.498 158 S HA 0.000 4.472 4.470 0.004 0.000 0.327 158 S CA 0.000 58.203 58.200 0.004 0.000 1.107 158 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517