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 2i8t_1_B DATA FIRST_RESID 2 DATA SEQUENCE MFLRQEDFAT VVRSTPLVSL DFIVENSRGE FLLGKRTNRP AQGYWFVPGG DATA SEQUENCE RVQKDETLEA AFERLTMAEL GLRLPITAGQ FYGVWQHFYD DNFSGTDFTT DATA SEQUENCE HYVVLGFRFR VAEEELLLPD EQHDDYRWLT PDALLASENV HANSRVYFN 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.325 176.300 0.042 0.000 1.140 2 M CA 0.000 55.323 55.300 0.038 0.000 0.988 2 M CB 0.000 32.607 32.600 0.011 0.000 1.302 3 F N 5.221 125.118 119.950 -0.088 0.000 2.404 3 F HA 0.516 5.043 4.527 0.000 0.000 0.359 3 F C -0.776 174.947 175.800 -0.128 0.000 1.134 3 F CA -0.217 57.697 58.000 -0.143 0.000 1.160 3 F CB 0.504 39.427 39.000 -0.128 0.000 1.186 3 F HN 0.429 nan 8.300 nan 0.000 0.526 4 L N 6.513 127.437 121.223 -0.500 0.000 2.439 4 L HA 0.304 4.644 4.340 0.000 0.000 0.269 4 L C 0.676 177.352 176.870 -0.324 0.000 1.179 4 L CA -0.724 53.927 54.840 -0.314 0.000 0.828 4 L CB 0.511 42.429 42.059 -0.235 0.000 1.106 4 L HN 0.611 nan 8.230 nan 0.000 0.467 5 R N 1.524 121.956 120.500 -0.113 0.000 2.784 5 R HA -0.017 4.323 4.340 0.000 0.000 0.266 5 R C 0.886 177.179 176.300 -0.011 0.000 1.044 5 R CA -0.218 55.856 56.100 -0.042 0.000 1.151 5 R CB 0.313 30.620 30.300 0.011 0.000 1.037 5 R HN 0.696 nan 8.270 nan 0.000 0.478 6 Q N 1.203 121.039 119.800 0.060 0.000 2.096 6 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 6 Q C 1.113 177.244 176.000 0.219 0.000 0.982 6 Q CA 2.306 58.221 55.803 0.186 0.000 0.850 6 Q CB -0.233 28.640 28.738 0.224 0.000 0.901 6 Q HN 0.836 nan 8.270 nan 0.000 0.422 7 E N 1.037 121.315 120.200 0.130 0.000 2.058 7 E HA -0.173 4.177 4.350 0.000 0.000 0.194 7 E C 1.707 178.359 176.600 0.086 0.000 0.997 7 E CA 1.559 58.021 56.400 0.102 0.000 0.801 7 E CB -0.195 29.540 29.700 0.058 0.000 0.746 7 E HN 0.494 nan 8.360 nan 0.000 0.450 8 D N -0.546 119.894 120.400 0.066 0.000 2.183 8 D HA -0.096 4.544 4.640 0.000 0.000 0.203 8 D C 1.586 177.934 176.300 0.079 0.000 0.969 8 D CA 0.464 54.490 54.000 0.043 0.000 0.842 8 D CB -0.174 40.637 40.800 0.018 0.000 0.957 8 D HN 0.097 nan 8.370 nan 0.000 0.484 9 F N 2.115 122.005 119.950 -0.100 0.000 2.186 9 F HA -0.055 4.472 4.527 0.000 0.000 0.299 9 F C 2.198 178.013 175.800 0.025 0.000 1.090 9 F CA 0.913 58.801 58.000 -0.186 0.000 1.307 9 F CB -0.454 38.255 39.000 -0.485 0.000 1.019 9 F HN -0.086 nan 8.300 nan 0.000 0.489 10 A N -0.577 122.371 122.820 0.213 0.000 1.883 10 A HA -0.199 4.121 4.320 0.000 0.000 0.217 10 A C 2.252 179.749 177.584 -0.145 0.000 1.186 10 A CA 2.421 54.597 52.037 0.231 0.000 0.624 10 A CB -1.449 17.716 19.000 0.276 0.000 0.822 10 A HN 0.400 nan 8.150 nan 0.000 0.444 11 T N -0.404 114.083 114.554 -0.111 0.000 2.746 11 T HA -0.116 4.235 4.350 0.000 0.000 0.267 11 T C 1.882 176.478 174.700 -0.173 0.000 1.039 11 T CA 1.511 63.510 62.100 -0.167 0.000 1.142 11 T CB -0.429 68.386 68.868 -0.088 0.000 0.866 11 T HN 0.146 nan 8.240 nan 0.000 0.444 12 V N 1.187 121.026 119.914 -0.125 0.000 2.255 12 V HA -0.163 3.957 4.120 0.000 0.000 0.247 12 V C 2.662 178.650 176.094 -0.177 0.000 1.051 12 V CA 1.479 63.709 62.300 -0.115 0.000 1.018 12 V CB -0.661 31.139 31.823 -0.038 0.000 0.641 12 V HN 0.315 nan 8.190 nan 0.000 0.445 13 V N -0.305 119.446 119.914 -0.272 0.000 2.343 13 V HA -0.261 3.859 4.120 0.000 0.000 0.247 13 V C 2.552 178.565 176.094 -0.134 0.000 1.051 13 V CA 2.012 64.189 62.300 -0.205 0.000 1.036 13 V CB -0.826 30.909 31.823 -0.146 0.000 0.654 13 V HN 0.460 nan 8.190 nan 0.000 0.451 14 R N -0.172 120.100 120.500 -0.380 0.000 2.120 14 R HA -0.100 4.240 4.340 0.000 0.000 0.234 14 R C 2.218 178.405 176.300 -0.188 0.000 1.123 14 R CA 1.697 57.522 56.100 -0.458 0.000 0.975 14 R CB -0.211 29.655 30.300 -0.723 0.000 0.866 14 R HN 0.479 nan 8.270 nan 0.000 0.446 15 S N -1.353 114.256 115.700 -0.151 0.000 2.505 15 S HA 0.076 4.546 4.470 0.000 0.000 0.216 15 S C 0.409 174.986 174.600 -0.039 0.000 1.018 15 S CA -0.034 58.115 58.200 -0.085 0.000 0.911 15 S CB 1.195 64.341 63.200 -0.090 0.000 0.818 15 S HN 0.181 nan 8.310 nan 0.000 0.497 16 T N 2.286 116.815 114.554 -0.042 0.000 2.830 16 T HA 0.375 4.725 4.350 0.000 0.000 0.322 16 T C -3.177 171.466 174.700 -0.094 0.000 1.501 16 T CA -1.532 60.545 62.100 -0.039 0.000 1.036 16 T CB 1.526 70.365 68.868 -0.049 0.000 1.379 16 T HN -0.219 nan 8.240 nan 0.000 0.493 17 P HA 0.324 nan 4.420 nan 0.000 0.271 17 P C -0.451 176.690 177.300 -0.264 0.000 1.216 17 P CA -0.308 62.525 63.100 -0.445 0.000 0.776 17 P CB 0.469 31.706 31.700 -0.771 0.000 0.881 18 L N 2.036 123.091 121.223 -0.280 0.000 2.439 18 L HA 0.372 4.712 4.340 0.000 0.000 0.261 18 L C 0.390 177.220 176.870 -0.066 0.000 1.153 18 L CA -0.906 53.833 54.840 -0.168 0.000 0.808 18 L CB 0.696 42.570 42.059 -0.309 0.000 1.126 18 L HN 0.114 nan 8.230 nan 0.000 0.460 19 V N 0.892 120.825 119.914 0.033 0.000 2.448 19 V HA 0.499 4.619 4.120 0.000 0.000 0.295 19 V C -0.119 176.070 176.094 0.157 0.000 1.025 19 V CA -0.340 62.012 62.300 0.086 0.000 0.859 19 V CB 1.708 33.574 31.823 0.071 0.000 0.988 19 V HN 0.949 nan 8.190 nan 0.000 0.431 20 S N 5.239 121.050 115.700 0.185 0.000 2.632 20 S HA 0.841 5.311 4.470 0.000 0.000 0.289 20 S C -1.152 173.533 174.600 0.141 0.000 1.115 20 S CA -0.955 57.344 58.200 0.166 0.000 0.889 20 S CB 1.916 65.225 63.200 0.183 0.000 1.116 20 S HN 0.448 nan 8.310 nan 0.000 0.486 21 L N 1.494 122.761 121.223 0.073 0.000 2.313 21 L HA 0.619 4.959 4.340 0.000 0.000 0.283 21 L C -1.093 175.617 176.870 -0.266 0.000 1.013 21 L CA -0.748 54.139 54.840 0.078 0.000 0.816 21 L CB 1.462 43.606 42.059 0.143 0.000 1.236 21 L HN 0.600 nan 8.230 nan 0.000 0.419 22 D N 2.167 122.484 120.400 -0.139 0.000 2.248 22 D HA 0.537 5.177 4.640 0.000 0.000 0.246 22 D C -0.993 175.215 176.300 -0.154 0.000 1.027 22 D CA -0.009 53.843 54.000 -0.247 0.000 0.853 22 D CB 1.877 42.643 40.800 -0.057 0.000 1.243 22 D HN 0.029 nan 8.370 nan 0.000 0.462 23 F N 1.657 121.644 119.950 0.063 0.000 2.426 23 F HA 0.415 4.942 4.527 0.000 0.000 0.348 23 F C 0.152 175.850 175.800 -0.169 0.000 1.124 23 F CA -1.056 56.957 58.000 0.023 0.000 1.008 23 F CB 0.724 39.776 39.000 0.088 0.000 1.139 23 F HN 0.076 nan 8.300 nan 0.000 0.452 24 I N 4.590 125.113 120.570 -0.080 0.000 2.282 24 I HA 0.263 4.433 4.170 0.000 0.000 0.290 24 I C -0.428 175.616 176.117 -0.121 0.000 1.090 24 I CA -0.317 60.903 61.300 -0.133 0.000 1.231 24 I CB 0.638 38.418 38.000 -0.368 0.000 1.434 24 I HN 0.192 nan 8.210 nan 0.000 0.487 25 V N 6.005 125.908 119.914 -0.019 0.000 2.347 25 V HA 0.382 4.502 4.120 0.000 0.000 0.280 25 V C 0.221 176.436 176.094 0.202 0.000 1.021 25 V CA -0.763 61.453 62.300 -0.140 0.000 0.847 25 V CB 1.403 33.144 31.823 -0.136 0.000 0.990 25 V HN 0.634 nan 8.190 nan 0.000 0.444 26 E N 4.084 124.325 120.200 0.067 0.000 2.214 26 E HA 0.396 4.746 4.350 0.000 0.000 0.274 26 E C -0.376 176.161 176.600 -0.105 0.000 0.977 26 E CA -0.657 55.628 56.400 -0.192 0.000 0.827 26 E CB 1.403 30.911 29.700 -0.320 0.000 1.130 26 E HN 0.869 nan 8.360 nan 0.000 0.394 27 N N 0.914 119.432 118.700 -0.304 0.000 2.717 27 N HA 0.111 4.851 4.740 0.000 0.000 0.314 27 N C 0.152 175.452 175.510 -0.350 0.000 1.324 27 N CA -0.484 52.245 53.050 -0.534 0.000 0.902 27 N CB 0.132 37.956 38.487 -1.105 0.000 1.126 27 N HN 0.229 nan 8.380 nan 0.000 0.579 28 S N -1.384 114.113 115.700 -0.337 0.000 2.603 28 S HA 0.147 4.617 4.470 0.000 0.000 0.220 28 S C 0.894 175.380 174.600 -0.190 0.000 0.967 28 S CA 0.076 58.145 58.200 -0.219 0.000 0.920 28 S CB -0.260 62.826 63.200 -0.189 0.000 0.773 28 S HN 0.436 nan 8.310 nan 0.000 0.529 29 R N 0.394 120.759 120.500 -0.225 0.000 2.546 29 R HA 0.257 4.597 4.340 0.000 0.000 0.320 29 R C 1.055 177.264 176.300 -0.152 0.000 1.021 29 R CA 0.228 56.229 56.100 -0.166 0.000 1.088 29 R CB 0.490 30.692 30.300 -0.162 0.000 1.278 29 R HN 0.317 nan 8.270 nan 0.000 0.557 30 G N 1.604 110.283 108.800 -0.202 0.000 2.198 30 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 30 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 30 G C -0.254 174.477 174.900 -0.282 0.000 1.025 30 G CA 0.315 45.291 45.100 -0.207 0.000 0.769 30 G HN 0.401 nan 8.290 nan 0.000 0.507 31 E N -1.413 118.569 120.200 -0.363 0.000 2.235 31 E HA 0.771 5.121 4.350 0.000 0.000 0.265 31 E C -0.673 175.713 176.600 -0.357 0.000 0.940 31 E CA -0.908 55.374 56.400 -0.198 0.000 0.819 31 E CB 1.245 30.958 29.700 0.022 0.000 1.206 31 E HN 0.141 nan 8.360 nan 0.000 0.409 32 F N 0.895 120.947 119.950 0.171 0.000 2.532 32 F HA 0.323 4.850 4.527 0.000 0.000 0.321 32 F C -0.487 175.291 175.800 -0.036 0.000 1.089 32 F CA -1.141 56.949 58.000 0.150 0.000 0.926 32 F CB 1.095 40.135 39.000 0.068 0.000 1.168 32 F HN 0.223 nan 8.300 nan 0.000 0.459 33 L N 3.904 125.064 121.223 -0.105 0.000 2.313 33 L HA 0.535 4.875 4.340 0.000 0.000 0.282 33 L C -1.258 175.495 176.870 -0.195 0.000 1.092 33 L CA 0.016 54.492 54.840 -0.607 0.000 0.831 33 L CB 0.080 41.568 42.059 -0.953 0.000 1.159 33 L HN 0.464 nan 8.230 nan 0.000 0.442 34 L N 4.683 125.824 121.223 -0.137 0.000 2.401 34 L HA 0.831 5.171 4.340 0.000 0.000 0.266 34 L C 0.248 177.205 176.870 0.144 0.000 0.991 34 L CA -0.124 54.755 54.840 0.065 0.000 0.818 34 L CB 2.087 44.235 42.059 0.149 0.000 1.321 34 L HN 0.682 nan 8.230 nan 0.000 0.413 35 G N 0.538 109.289 108.800 -0.081 0.000 2.448 35 G HA2 0.539 4.499 3.960 0.000 0.000 0.324 35 G HA3 0.539 4.499 3.960 0.000 0.000 0.324 35 G C -1.277 173.420 174.900 -0.339 0.000 1.203 35 G CA -0.634 44.104 45.100 -0.602 0.000 0.954 35 G HN 0.485 nan 8.290 nan 0.000 0.480 36 K N 1.595 121.574 120.400 -0.703 0.000 2.284 36 K HA 0.252 4.572 4.320 0.000 0.000 0.287 36 K C 0.469 176.895 176.600 -0.289 0.000 1.081 36 K CA -0.427 55.360 56.287 -0.834 0.000 0.910 36 K CB 0.338 31.972 32.500 -1.443 0.000 1.088 36 K HN 0.419 nan 8.250 nan 0.000 0.478 37 R N 1.997 122.438 120.500 -0.099 0.000 2.537 37 R HA -0.001 4.339 4.340 0.000 0.000 0.280 37 R C 0.946 177.145 176.300 -0.169 0.000 1.058 37 R CA 0.392 56.430 56.100 -0.104 0.000 1.057 37 R CB 0.505 30.754 30.300 -0.084 0.000 0.973 37 R HN 0.757 nan 8.270 nan 0.000 0.438 38 T N -1.846 112.590 114.554 -0.197 0.000 3.040 38 T HA 0.119 4.469 4.350 0.000 0.000 0.250 38 T C 0.500 175.132 174.700 -0.112 0.000 1.058 38 T CA -0.196 61.817 62.100 -0.144 0.000 0.988 38 T CB 0.187 68.978 68.868 -0.128 0.000 0.993 38 T HN 0.332 nan 8.240 nan 0.000 0.519 39 N N 1.542 120.166 118.700 -0.127 0.000 2.384 39 N HA 0.459 5.199 4.740 0.000 0.000 0.301 39 N C -0.509 174.943 175.510 -0.096 0.000 1.133 39 N CA -0.703 52.299 53.050 -0.081 0.000 0.853 39 N CB 1.736 40.190 38.487 -0.055 0.000 1.241 39 N HN 0.247 nan 8.380 nan 0.000 0.502 40 R N 0.913 121.374 120.500 -0.065 0.000 2.582 40 R HA 0.339 4.679 4.340 0.000 0.000 0.271 40 R C -1.851 174.395 176.300 -0.091 0.000 1.078 40 R CA -1.056 54.985 56.100 -0.098 0.000 1.127 40 R CB 0.181 30.432 30.300 -0.083 0.000 1.038 40 R HN 0.418 nan 8.270 nan 0.000 0.500 41 P HA 0.067 nan 4.420 nan 0.000 0.277 41 P C -0.563 176.390 177.300 -0.577 0.000 1.271 41 P CA -0.142 62.708 63.100 -0.417 0.000 0.795 41 P CB 0.621 31.918 31.700 -0.671 0.000 1.101 42 A N -1.574 120.933 122.820 -0.523 0.000 2.832 42 A HA -0.241 4.079 4.320 0.000 0.000 0.280 42 A C 0.605 178.216 177.584 0.044 0.000 1.464 42 A CA 1.002 52.853 52.037 -0.310 0.000 0.804 42 A CB -2.746 15.806 19.000 -0.746 0.000 1.020 42 A HN 0.691 nan 8.150 nan 0.000 0.563 43 Q N -0.778 119.045 119.800 0.038 0.000 2.337 43 Q HA 0.394 4.734 4.340 0.000 0.000 0.270 43 Q C 1.461 177.501 176.000 0.066 0.000 1.002 43 Q CA 1.302 57.113 55.803 0.014 0.000 0.888 43 Q CB 0.180 28.901 28.738 -0.028 0.000 1.222 43 Q HN 1.940 nan 8.270 nan 0.000 0.400 44 G N 2.557 111.332 108.800 -0.042 0.000 2.179 44 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 44 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 44 G C -0.614 174.167 174.900 -0.199 0.000 0.977 44 G CA 0.251 45.262 45.100 -0.149 0.000 0.641 44 G HN 0.624 nan 8.290 nan 0.000 0.533 45 Y N -0.924 119.347 120.300 -0.049 0.000 2.419 45 Y HA 0.598 5.148 4.550 0.000 0.000 0.328 45 Y C 0.611 176.507 175.900 -0.007 0.000 1.162 45 Y CA -1.137 57.002 58.100 0.064 0.000 1.174 45 Y CB 0.716 39.345 38.460 0.281 0.000 1.228 45 Y HN 0.165 nan 8.280 nan 0.000 0.473 46 W N 3.189 124.655 121.300 0.276 0.000 2.253 46 W HA 0.379 5.039 4.660 0.000 0.000 0.322 46 W C -0.704 175.977 176.519 0.270 0.000 1.342 46 W CA 0.012 57.463 57.345 0.178 0.000 1.218 46 W CB 0.225 29.726 29.460 0.069 0.000 1.205 46 W HN 0.252 nan 8.180 nan 0.000 0.551 47 F N 2.429 122.530 119.950 0.252 0.000 2.654 47 F HA 0.448 4.975 4.527 0.000 0.000 0.308 47 F C 0.009 175.891 175.800 0.138 0.000 1.108 47 F CA -1.457 56.650 58.000 0.177 0.000 0.957 47 F CB 0.994 40.059 39.000 0.108 0.000 1.309 47 F HN 0.136 nan 8.300 nan 0.000 0.446 48 V N 1.945 121.963 119.914 0.174 0.000 2.963 48 V HA 0.437 4.557 4.120 0.000 0.000 0.306 48 V C -2.613 173.673 176.094 0.320 0.000 1.077 48 V CA -1.395 61.028 62.300 0.205 0.000 1.124 48 V CB -0.062 31.827 31.823 0.111 0.000 0.987 48 V HN 0.568 nan 8.190 nan 0.000 0.487 49 P HA 0.609 nan 4.420 nan 0.000 0.271 49 P C 0.163 177.524 177.300 0.102 0.000 1.218 49 P CA 0.601 63.859 63.100 0.263 0.000 0.780 49 P CB 0.969 32.859 31.700 0.317 0.000 0.901 50 G N -0.359 108.447 108.800 0.010 0.000 2.328 50 G HA2 0.576 4.536 3.960 0.000 0.000 0.295 50 G HA3 0.576 4.536 3.960 0.000 0.000 0.295 50 G C -1.404 173.424 174.900 -0.122 0.000 1.413 50 G CA -0.043 44.882 45.100 -0.291 0.000 0.817 50 G HN 0.732 nan 8.290 nan 0.000 0.546 51 G N -1.032 107.689 108.800 -0.132 0.000 2.559 51 G HA2 0.743 4.703 3.960 0.000 0.000 0.291 51 G HA3 0.743 4.703 3.960 0.000 0.000 0.291 51 G C -0.685 174.252 174.900 0.061 0.000 1.424 51 G CA -0.322 44.780 45.100 0.002 0.000 0.786 51 G HN 1.119 nan 8.290 nan 0.000 0.485 52 R N -0.622 119.952 120.500 0.123 0.000 2.500 52 R HA 0.676 5.016 4.340 0.000 0.000 0.275 52 R C -0.726 175.631 176.300 0.096 0.000 1.051 52 R CA -0.597 55.589 56.100 0.143 0.000 1.088 52 R CB 1.404 31.805 30.300 0.168 0.000 1.063 52 R HN 0.219 nan 8.270 nan 0.000 0.511 53 V N 3.014 122.989 119.914 0.100 0.000 2.498 53 V HA 0.103 4.223 4.120 0.000 0.000 0.279 53 V C 0.353 176.482 176.094 0.059 0.000 1.048 53 V CA -0.381 61.971 62.300 0.087 0.000 0.967 53 V CB 1.135 33.019 31.823 0.101 0.000 0.988 53 V HN 0.770 nan 8.190 nan 0.000 0.473 54 Q N 2.011 121.840 119.800 0.048 0.000 2.212 54 Q HA 0.374 4.714 4.340 0.000 0.000 0.238 54 Q C -0.190 175.826 176.000 0.027 0.000 0.955 54 Q CA -0.990 54.829 55.803 0.027 0.000 0.906 54 Q CB 0.935 29.691 28.738 0.029 0.000 1.215 54 Q HN 0.532 nan 8.270 nan 0.000 0.478 55 K N 1.408 121.818 120.400 0.016 0.000 2.484 55 K HA -0.117 4.203 4.320 0.000 0.000 0.280 55 K C -0.659 175.952 176.600 0.019 0.000 1.013 55 K CA 0.678 56.974 56.287 0.015 0.000 1.029 55 K CB -0.004 32.501 32.500 0.007 0.000 0.902 55 K HN 0.533 nan 8.250 nan 0.000 0.481 56 D N 1.397 121.809 120.400 0.020 0.000 3.059 56 D HA -0.216 4.424 4.640 0.000 0.000 0.220 56 D C -0.765 175.550 176.300 0.025 0.000 1.169 56 D CA 1.130 55.142 54.000 0.020 0.000 0.902 56 D CB -0.827 39.982 40.800 0.015 0.000 1.116 56 D HN 0.788 nan 8.370 nan 0.000 0.417 57 E N 0.788 121.007 120.200 0.032 0.000 2.174 57 E HA 0.335 4.685 4.350 0.000 0.000 0.282 57 E C 0.346 176.974 176.600 0.046 0.000 0.992 57 E CA -0.401 56.023 56.400 0.039 0.000 0.803 57 E CB 0.853 30.581 29.700 0.047 0.000 1.090 57 E HN 0.196 nan 8.360 nan 0.000 0.396 58 T N 1.412 115.992 114.554 0.044 0.000 2.860 58 T HA 0.120 4.470 4.350 0.000 0.000 0.299 58 T C 1.558 176.300 174.700 0.070 0.000 1.045 58 T CA -0.552 61.576 62.100 0.047 0.000 1.071 58 T CB 0.672 69.560 68.868 0.033 0.000 0.985 58 T HN 0.554 nan 8.240 nan 0.000 0.537 59 L N 0.527 121.798 121.223 0.081 0.000 2.131 59 L HA -0.087 4.253 4.340 0.000 0.000 0.210 59 L C 2.840 179.775 176.870 0.109 0.000 1.092 59 L CA 1.417 56.330 54.840 0.121 0.000 0.759 59 L CB -0.664 41.482 42.059 0.145 0.000 0.903 59 L HN 0.712 nan 8.230 nan 0.000 0.435 60 E N 0.500 120.732 120.200 0.053 0.000 2.051 60 E HA -0.196 4.154 4.350 0.000 0.000 0.192 60 E C 2.306 178.943 176.600 0.062 0.000 0.991 60 E CA 1.499 57.910 56.400 0.018 0.000 0.799 60 E CB -0.353 29.339 29.700 -0.014 0.000 0.748 60 E HN 0.448 nan 8.360 nan 0.000 0.449 61 A N 0.896 123.752 122.820 0.059 0.000 1.898 61 A HA -0.026 4.294 4.320 0.000 0.000 0.216 61 A C 2.358 179.996 177.584 0.089 0.000 1.181 61 A CA 1.708 53.782 52.037 0.061 0.000 0.620 61 A CB -0.820 18.206 19.000 0.043 0.000 0.819 61 A HN 0.277 nan 8.150 nan 0.000 0.442 62 A N -1.262 121.624 122.820 0.111 0.000 1.933 62 A HA -0.078 4.242 4.320 0.000 0.000 0.218 62 A C 2.051 179.738 177.584 0.171 0.000 1.175 62 A CA 1.538 53.652 52.037 0.129 0.000 0.628 62 A CB -0.717 18.366 19.000 0.138 0.000 0.814 62 A HN 0.623 nan 8.150 nan 0.000 0.444 63 F N 0.740 120.712 119.950 0.037 0.000 2.134 63 F HA -0.164 4.363 4.527 0.000 0.000 0.299 63 F C 2.317 178.098 175.800 -0.032 0.000 1.097 63 F CA 2.172 60.179 58.000 0.012 0.000 1.264 63 F CB -0.069 38.832 39.000 -0.165 0.000 1.001 63 F HN 0.348 nan 8.300 nan 0.000 0.479 64 E N -0.217 120.094 120.200 0.186 0.000 2.047 64 E HA -0.244 4.106 4.350 0.000 0.000 0.191 64 E C 2.297 178.908 176.600 0.018 0.000 0.987 64 E CA 1.059 57.504 56.400 0.074 0.000 0.799 64 E CB -0.298 29.437 29.700 0.059 0.000 0.752 64 E HN 0.369 nan 8.360 nan 0.000 0.449 65 R N 0.981 121.505 120.500 0.040 0.000 2.081 65 R HA -0.137 4.203 4.340 0.000 0.000 0.235 65 R C 2.285 178.608 176.300 0.039 0.000 1.131 65 R CA 1.103 57.221 56.100 0.031 0.000 0.960 65 R CB -0.146 30.177 30.300 0.038 0.000 0.856 65 R HN 0.144 nan 8.270 nan 0.000 0.436 66 L N 0.236 121.502 121.223 0.072 0.000 2.109 66 L HA -0.099 4.241 4.340 0.000 0.000 0.207 66 L C 2.659 179.632 176.870 0.171 0.000 1.086 66 L CA 1.632 56.564 54.840 0.153 0.000 0.760 66 L CB -0.554 41.647 42.059 0.236 0.000 0.910 66 L HN 0.434 nan 8.230 nan 0.000 0.437 67 T N -2.538 111.966 114.554 -0.084 0.000 2.746 67 T HA -0.276 4.074 4.350 0.000 0.000 0.267 67 T C 1.778 176.439 174.700 -0.065 0.000 1.039 67 T CA 1.373 63.321 62.100 -0.252 0.000 1.142 67 T CB -0.317 68.214 68.868 -0.562 0.000 0.866 67 T HN 0.091 nan 8.240 nan 0.000 0.444 68 M N 2.449 122.025 119.600 -0.040 0.000 2.086 68 M HA 0.230 4.710 4.480 0.000 0.000 0.261 68 M C 2.508 178.819 176.300 0.019 0.000 1.067 68 M CA 1.647 56.941 55.300 -0.011 0.000 1.116 68 M CB -0.984 31.609 32.600 -0.012 0.000 1.348 68 M HN 0.354 nan 8.290 nan 0.000 0.407 69 A N -0.636 122.207 122.820 0.038 0.000 1.930 69 A HA -0.106 4.214 4.320 0.000 0.000 0.217 69 A C 2.049 179.690 177.584 0.096 0.000 1.175 69 A CA 1.697 53.764 52.037 0.050 0.000 0.627 69 A CB -0.608 18.417 19.000 0.041 0.000 0.815 69 A HN 0.577 nan 8.150 nan 0.000 0.443 70 E N -0.533 119.754 120.200 0.145 0.000 2.140 70 E HA 0.100 4.450 4.350 0.000 0.000 0.191 70 E C 1.618 178.316 176.600 0.164 0.000 0.973 70 E CA 0.711 57.242 56.400 0.218 0.000 0.829 70 E CB -0.003 29.896 29.700 0.331 0.000 0.781 70 E HN 0.657 nan 8.360 nan 0.000 0.466 71 L N -1.134 120.145 121.223 0.093 0.000 2.701 71 L HA 0.319 4.659 4.340 0.000 0.000 0.238 71 L C 1.286 178.158 176.870 0.004 0.000 1.106 71 L CA 0.362 55.221 54.840 0.032 0.000 0.898 71 L CB 0.483 42.572 42.059 0.051 0.000 1.188 71 L HN 0.159 nan 8.230 nan 0.000 0.508 72 G N 1.648 110.455 108.800 0.013 0.000 2.162 72 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 72 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 72 G C -0.320 174.579 174.900 -0.001 0.000 0.976 72 G CA 0.533 45.636 45.100 0.004 0.000 0.655 72 G HN 0.200 nan 8.290 nan 0.000 0.533 73 L N 0.028 121.247 121.223 -0.007 0.000 2.439 73 L HA 0.734 5.074 4.340 0.000 0.000 0.270 73 L C 0.163 177.007 176.870 -0.044 0.000 0.972 73 L CA -1.252 53.579 54.840 -0.016 0.000 0.836 73 L CB 1.545 43.604 42.059 0.000 0.000 1.255 73 L HN 0.240 nan 8.230 nan 0.000 0.404 74 R N 4.961 125.437 120.500 -0.040 0.000 2.347 74 R HA 0.643 4.983 4.340 0.000 0.000 0.304 74 R C -1.514 174.749 176.300 -0.061 0.000 1.072 74 R CA -0.188 55.882 56.100 -0.050 0.000 0.980 74 R CB 0.391 30.674 30.300 -0.028 0.000 0.986 74 R HN 0.777 nan 8.270 nan 0.000 0.448 75 L N 6.833 128.007 121.223 -0.082 0.000 2.370 75 L HA 0.595 4.935 4.340 0.000 0.000 0.266 75 L C -2.126 174.769 176.870 0.042 0.000 1.002 75 L CA -2.487 52.311 54.840 -0.070 0.000 0.818 75 L CB 2.460 44.402 42.059 -0.195 0.000 1.325 75 L HN 0.624 nan 8.230 nan 0.000 0.418 76 P HA 0.170 nan 4.420 nan 0.000 0.279 76 P C 0.789 177.821 177.300 -0.447 0.000 1.252 76 P CA -0.382 62.645 63.100 -0.121 0.000 0.811 76 P CB 1.635 33.259 31.700 -0.127 0.000 1.035 77 I N 1.445 121.601 120.570 -0.690 0.000 2.423 77 I HA -0.235 3.935 4.170 0.000 0.000 0.254 77 I C 1.806 177.442 176.117 -0.801 0.000 1.151 77 I CA 1.980 62.458 61.300 -1.370 0.000 1.421 77 I CB -0.260 37.245 38.000 -0.824 0.000 1.079 77 I HN 0.412 nan 8.210 nan 0.000 0.431 78 T N -1.349 112.955 114.554 -0.416 0.000 2.977 78 T HA -0.032 4.318 4.350 0.000 0.000 0.271 78 T C 1.772 176.362 174.700 -0.184 0.000 1.105 78 T CA 0.831 62.797 62.100 -0.222 0.000 1.116 78 T CB -0.462 68.325 68.868 -0.136 0.000 0.878 78 T HN 0.396 nan 8.240 nan 0.000 0.509 79 A N 1.454 124.113 122.820 -0.268 0.000 2.067 79 A HA 0.492 4.812 4.320 0.000 0.000 0.217 79 A C 1.547 179.085 177.584 -0.077 0.000 1.156 79 A CA 0.505 52.439 52.037 -0.172 0.000 0.683 79 A CB -0.829 18.032 19.000 -0.232 0.000 0.808 79 A HN 0.656 nan 8.150 nan 0.000 0.455 80 G N -0.680 108.034 108.800 -0.144 0.000 2.377 80 G HA2 0.462 4.422 3.960 0.000 0.000 0.299 80 G HA3 0.462 4.422 3.960 0.000 0.000 0.299 80 G C -0.413 174.733 174.900 0.410 0.000 1.150 80 G CA -0.386 44.887 45.100 0.289 0.000 0.847 80 G HN 0.335 nan 8.290 nan 0.000 0.501 81 Q N 2.003 122.100 119.800 0.495 0.000 2.331 81 Q HA 0.273 4.613 4.340 0.000 0.000 0.257 81 Q C -0.859 175.400 176.000 0.432 0.000 0.957 81 Q CA -0.850 55.182 55.803 0.382 0.000 0.923 81 Q CB 0.838 29.729 28.738 0.256 0.000 1.212 81 Q HN 0.412 nan 8.270 nan 0.000 0.443 82 F N 4.493 124.571 119.950 0.213 0.000 2.608 82 F HA -0.061 4.466 4.527 0.000 0.000 0.380 82 F C -1.002 174.841 175.800 0.071 0.000 1.083 82 F CA 0.621 58.570 58.000 -0.085 0.000 1.266 82 F CB 0.249 39.206 39.000 -0.073 0.000 1.076 82 F HN 0.635 nan 8.300 nan 0.000 0.574 83 Y N 6.002 125.787 120.300 -0.858 0.000 2.577 83 Y HA 0.465 5.015 4.550 0.000 0.000 0.307 83 Y C 0.245 175.854 175.900 -0.486 0.000 0.940 83 Y CA 0.197 57.997 58.100 -0.501 0.000 1.132 83 Y CB -0.103 38.237 38.460 -0.199 0.000 1.184 83 Y HN 1.035 nan 8.280 nan 0.000 0.611 84 G N 0.523 108.515 108.800 -1.346 0.000 2.746 84 G HA2 -0.140 3.821 3.960 0.000 0.000 0.685 84 G HA3 -0.140 3.821 3.960 0.000 0.000 0.685 84 G C -1.701 172.876 174.900 -0.538 0.000 1.350 84 G CA -0.603 43.948 45.100 -0.914 0.000 0.837 84 G HN 0.396 nan 8.290 nan 0.000 0.564 85 V N 0.619 120.272 119.914 -0.435 0.000 2.398 85 V HA 0.791 4.911 4.120 0.000 0.000 0.286 85 V C -0.158 175.685 176.094 -0.418 0.000 1.026 85 V CA -0.243 61.968 62.300 -0.148 0.000 0.868 85 V CB 1.217 33.038 31.823 -0.003 0.000 0.982 85 V HN 0.735 nan 8.190 nan 0.000 0.443 86 W N 2.184 123.458 121.300 -0.043 0.000 2.967 86 W HA 0.777 5.437 4.660 0.000 0.000 0.342 86 W C -0.466 175.996 176.519 -0.095 0.000 1.162 86 W CA -0.775 56.541 57.345 -0.048 0.000 1.085 86 W CB 1.306 30.768 29.460 0.004 0.000 1.460 86 W HN 0.361 nan 8.180 nan 0.000 0.584 87 Q N 0.801 120.706 119.800 0.176 0.000 2.285 87 Q HA 0.388 4.728 4.340 0.000 0.000 0.269 87 Q C -1.443 174.532 176.000 -0.042 0.000 1.030 87 Q CA -0.781 54.996 55.803 -0.043 0.000 0.788 87 Q CB 2.573 31.305 28.738 -0.011 0.000 1.266 87 Q HN 0.529 nan 8.270 nan 0.000 0.438 88 H N 1.966 120.844 119.070 -0.320 0.000 2.589 88 H HA 0.463 5.019 4.556 0.000 0.000 0.335 88 H C -1.225 173.735 175.328 -0.613 0.000 1.019 88 H CA -0.755 55.077 56.048 -0.361 0.000 1.213 88 H CB 1.140 30.832 29.762 -0.117 0.000 1.472 88 H HN 0.424 nan 8.280 nan 0.000 0.508 89 F N 2.826 122.639 119.950 -0.227 0.000 2.467 89 F HA 0.342 4.869 4.527 0.000 0.000 0.336 89 F C -0.766 174.790 175.800 -0.407 0.000 1.123 89 F CA -0.760 57.121 58.000 -0.198 0.000 0.964 89 F CB 0.924 39.843 39.000 -0.136 0.000 1.136 89 F HN 0.444 nan 8.300 nan 0.000 0.447 90 Y N 1.214 121.685 120.300 0.286 0.000 2.499 90 Y HA 0.318 4.868 4.550 0.000 0.000 0.347 90 Y C 0.691 176.677 175.900 0.143 0.000 0.987 90 Y CA -1.094 57.114 58.100 0.180 0.000 1.044 90 Y CB 1.335 39.871 38.460 0.127 0.000 1.245 90 Y HN 0.487 nan 8.280 nan 0.000 0.461 91 D N 0.455 121.010 120.400 0.258 0.000 2.355 91 D HA -0.029 4.611 4.640 0.000 0.000 0.218 91 D C -0.073 176.281 176.300 0.089 0.000 1.004 91 D CA 0.933 55.023 54.000 0.149 0.000 0.880 91 D CB 0.138 41.004 40.800 0.109 0.000 0.911 91 D HN 0.684 nan 8.370 nan 0.000 0.528 92 D N -0.258 120.195 120.400 0.087 0.000 2.689 92 D HA 0.334 4.974 4.640 0.000 0.000 0.255 92 D C -0.172 176.078 176.300 -0.084 0.000 1.113 92 D CA -0.729 53.241 54.000 -0.050 0.000 1.115 92 D CB 0.651 41.417 40.800 -0.056 0.000 1.334 92 D HN 0.038 nan 8.370 nan 0.000 0.621 93 N N -2.777 115.781 118.700 -0.237 0.000 2.853 93 N HA 0.274 5.014 4.740 0.000 0.000 0.258 93 N C 0.521 175.908 175.510 -0.206 0.000 1.444 93 N CA -1.004 51.917 53.050 -0.215 0.000 0.837 93 N CB 0.689 38.891 38.487 -0.476 0.000 1.489 93 N HN 0.328 nan 8.380 nan 0.000 0.529 94 F N -1.098 118.782 119.950 -0.117 0.000 2.225 94 F HA -0.045 4.482 4.527 0.000 0.000 0.302 94 F C 0.940 176.717 175.800 -0.038 0.000 1.068 94 F CA 1.212 59.197 58.000 -0.025 0.000 1.327 94 F CB -0.453 38.626 39.000 0.131 0.000 1.043 94 F HN 0.458 nan 8.300 nan 0.000 0.506 95 S N -1.419 113.721 115.700 -0.933 0.000 2.846 95 S HA 0.708 5.178 4.470 0.000 0.000 0.249 95 S C 0.347 174.657 174.600 -0.483 0.000 1.028 95 S CA -0.094 57.704 58.200 -0.670 0.000 1.043 95 S CB 0.328 62.988 63.200 -0.901 0.000 0.990 95 S HN 0.874 nan 8.310 nan 0.000 0.564 96 G N 1.050 109.569 108.800 -0.469 0.000 2.323 96 G HA2 0.374 4.334 3.960 0.000 0.000 0.291 96 G HA3 0.374 4.334 3.960 0.000 0.000 0.291 96 G C -0.277 174.412 174.900 -0.353 0.000 1.278 96 G CA 0.030 44.911 45.100 -0.364 0.000 0.860 96 G HN 0.529 nan 8.290 nan 0.000 0.504 97 T N -2.194 112.198 114.554 -0.271 0.000 3.200 97 T HA 0.287 4.637 4.350 0.000 0.000 0.284 97 T C 0.591 175.181 174.700 -0.183 0.000 1.009 97 T CA 0.957 62.940 62.100 -0.196 0.000 0.907 97 T CB 0.390 69.194 68.868 -0.106 0.000 1.120 97 T HN 0.523 nan 8.240 nan 0.000 0.534 98 D N 1.308 121.541 120.400 -0.278 0.000 2.360 98 D HA 0.175 4.815 4.640 0.000 0.000 0.210 98 D C 0.321 176.632 176.300 0.017 0.000 1.047 98 D CA -0.273 53.654 54.000 -0.122 0.000 0.854 98 D CB -0.239 40.529 40.800 -0.053 0.000 0.936 98 D HN 0.629 nan 8.370 nan 0.000 0.514 99 F N -1.141 118.789 119.950 -0.034 0.000 2.713 99 F HA 0.529 5.056 4.527 0.000 0.000 0.311 99 F C -0.299 175.507 175.800 0.009 0.000 1.141 99 F CA -1.445 56.546 58.000 -0.014 0.000 0.939 99 F CB 0.571 39.556 39.000 -0.026 0.000 1.325 99 F HN -0.181 nan 8.300 nan 0.000 0.453 100 T N -1.285 113.442 114.554 0.289 0.000 2.849 100 T HA 0.691 5.041 4.350 0.000 0.000 0.284 100 T C -0.358 174.512 174.700 0.285 0.000 1.004 100 T CA -0.390 61.847 62.100 0.228 0.000 1.021 100 T CB 1.424 70.415 68.868 0.205 0.000 1.013 100 T HN 0.776 nan 8.240 nan 0.000 0.527 101 T N 1.240 115.958 114.554 0.273 0.000 2.841 101 T HA 0.428 4.778 4.350 0.000 0.000 0.283 101 T C -1.047 173.840 174.700 0.310 0.000 1.000 101 T CA -0.616 61.624 62.100 0.233 0.000 0.977 101 T CB 0.832 69.823 68.868 0.204 0.000 0.979 101 T HN 0.878 nan 8.240 nan 0.000 0.446 102 H N 1.975 121.061 119.070 0.027 0.000 2.689 102 H HA 0.501 5.057 4.556 0.000 0.000 0.346 102 H C -1.643 173.595 175.328 -0.150 0.000 1.037 102 H CA -0.893 55.154 56.048 -0.001 0.000 1.234 102 H CB 0.963 30.794 29.762 0.115 0.000 1.572 102 H HN 0.610 nan 8.280 nan 0.000 0.524 103 Y N 3.367 123.714 120.300 0.078 0.000 2.409 103 Y HA 0.355 4.905 4.550 0.000 0.000 0.343 103 Y C -0.405 175.413 175.900 -0.136 0.000 0.973 103 Y CA -1.041 57.024 58.100 -0.059 0.000 1.064 103 Y CB 2.186 40.640 38.460 -0.009 0.000 1.207 103 Y HN 0.304 nan 8.280 nan 0.000 0.452 104 V N 4.558 124.474 119.914 0.004 0.000 2.370 104 V HA 0.453 4.573 4.120 0.000 0.000 0.279 104 V C -0.522 175.606 176.094 0.057 0.000 1.029 104 V CA -0.737 61.572 62.300 0.015 0.000 0.870 104 V CB 1.246 33.070 31.823 0.002 0.000 0.984 104 V HN 0.531 nan 8.190 nan 0.000 0.451 105 V N 6.432 126.374 119.914 0.047 0.000 2.540 105 V HA 0.500 4.620 4.120 0.000 0.000 0.302 105 V C -0.295 175.934 176.094 0.225 0.000 1.035 105 V CA -0.643 61.702 62.300 0.076 0.000 0.873 105 V CB 1.920 33.663 31.823 -0.133 0.000 0.992 105 V HN 0.632 nan 8.190 nan 0.000 0.428 106 L N 4.283 125.658 121.223 0.255 0.000 2.265 106 L HA 0.670 5.010 4.340 0.000 0.000 0.289 106 L C 0.848 177.845 176.870 0.211 0.000 1.033 106 L CA -0.277 54.750 54.840 0.311 0.000 0.814 106 L CB 1.322 43.649 42.059 0.447 0.000 1.203 106 L HN 0.791 nan 8.230 nan 0.000 0.423 107 G N 2.440 111.268 108.800 0.047 0.000 2.420 107 G HA2 0.618 4.578 3.960 0.000 0.000 0.284 107 G HA3 0.618 4.578 3.960 0.000 0.000 0.284 107 G C -1.153 173.622 174.900 -0.208 0.000 1.177 107 G CA -0.156 44.920 45.100 -0.040 0.000 0.841 107 G HN 0.333 nan 8.290 nan 0.000 0.527 108 F N -0.101 120.043 119.950 0.323 0.000 2.561 108 F HA 0.508 5.035 4.527 0.000 0.000 0.313 108 F C 0.303 176.319 175.800 0.361 0.000 1.126 108 F CA -0.889 57.406 58.000 0.492 0.000 0.918 108 F CB 2.659 42.173 39.000 0.857 0.000 1.199 108 F HN 0.417 nan 8.300 nan 0.000 0.444 109 R N 3.926 124.678 120.500 0.420 0.000 2.460 109 R HA 0.815 5.155 4.340 0.000 0.000 0.303 109 R C -1.769 174.755 176.300 0.374 0.000 0.968 109 R CA -0.464 55.734 56.100 0.163 0.000 0.889 109 R CB 1.204 31.463 30.300 -0.068 0.000 1.123 109 R HN 0.632 nan 8.270 nan 0.000 0.455 110 F N -0.072 120.001 119.950 0.205 0.000 2.719 110 F HA 0.473 5.000 4.527 0.000 0.000 0.309 110 F C -1.412 174.471 175.800 0.140 0.000 1.138 110 F CA -1.302 56.796 58.000 0.163 0.000 0.943 110 F CB 1.121 40.221 39.000 0.167 0.000 1.304 110 F HN 0.386 nan 8.300 nan 0.000 0.445 111 R N 2.025 122.689 120.500 0.273 0.000 2.460 111 R HA 0.862 5.202 4.340 0.000 0.000 0.303 111 R C -1.375 175.038 176.300 0.187 0.000 0.968 111 R CA -0.751 55.433 56.100 0.140 0.000 0.889 111 R CB 1.875 32.212 30.300 0.062 0.000 1.123 111 R HN 0.953 nan 8.270 nan 0.000 0.455 112 V N 0.122 120.111 119.914 0.124 0.000 3.141 112 V HA 0.873 4.993 4.120 0.000 0.000 0.312 112 V C -0.781 175.300 176.094 -0.022 0.000 1.157 112 V CA -1.119 61.247 62.300 0.109 0.000 1.041 112 V CB 1.771 33.716 31.823 0.204 0.000 1.071 112 V HN 0.889 nan 8.190 nan 0.000 0.441 113 A N 0.440 123.245 122.820 -0.025 0.000 2.289 113 A HA 0.531 4.851 4.320 0.000 0.000 0.298 113 A C 0.777 178.309 177.584 -0.087 0.000 1.208 113 A CA -0.275 51.710 52.037 -0.087 0.000 0.845 113 A CB 0.173 19.140 19.000 -0.055 0.000 1.125 113 A HN 1.005 nan 8.150 nan 0.000 0.517 114 E N 1.302 121.384 120.200 -0.195 0.000 2.130 114 E HA -0.250 4.100 4.350 0.000 0.000 0.196 114 E C 1.160 177.746 176.600 -0.023 0.000 0.998 114 E CA 1.745 58.065 56.400 -0.134 0.000 0.806 114 E CB 0.129 29.658 29.700 -0.285 0.000 0.738 114 E HN 0.859 nan 8.360 nan 0.000 0.459 115 E N 0.849 121.020 120.200 -0.048 0.000 2.478 115 E HA -0.132 4.218 4.350 0.000 0.000 0.198 115 E C 0.863 177.460 176.600 -0.006 0.000 1.046 115 E CA 0.674 57.061 56.400 -0.022 0.000 0.870 115 E CB 0.103 29.783 29.700 -0.034 0.000 0.818 115 E HN 0.273 nan 8.360 nan 0.000 0.527 116 E N -0.748 119.453 120.200 0.001 0.000 2.481 116 E HA 0.151 4.501 4.350 0.000 0.000 0.198 116 E C -0.052 176.562 176.600 0.023 0.000 1.027 116 E CA -0.181 56.224 56.400 0.009 0.000 0.900 116 E CB 0.503 30.207 29.700 0.006 0.000 0.993 116 E HN 0.222 nan 8.360 nan 0.000 0.482 117 L N 0.931 122.178 121.223 0.041 0.000 2.399 117 L HA 0.411 4.751 4.340 0.000 0.000 0.265 117 L C -0.013 176.867 176.870 0.016 0.000 1.089 117 L CA -0.618 54.247 54.840 0.042 0.000 0.802 117 L CB 1.025 43.136 42.059 0.085 0.000 1.180 117 L HN 0.004 nan 8.230 nan 0.000 0.454 118 L N 3.406 124.627 121.223 -0.004 0.000 2.488 118 L HA 0.362 4.702 4.340 0.000 0.000 0.250 118 L C -0.578 176.268 176.870 -0.041 0.000 1.280 118 L CA -0.213 54.620 54.840 -0.012 0.000 0.929 118 L CB 1.019 43.078 42.059 -0.000 0.000 1.200 118 L HN 0.436 nan 8.230 nan 0.000 0.495 119 L N 4.706 125.864 121.223 -0.109 0.000 2.562 119 L HA 0.173 4.513 4.340 0.000 0.000 0.271 119 L C -1.556 175.275 176.870 -0.066 0.000 1.167 119 L CA -1.227 53.455 54.840 -0.263 0.000 0.917 119 L CB -0.062 41.579 42.059 -0.697 0.000 1.187 119 L HN 0.273 nan 8.230 nan 0.000 0.482 120 P HA 0.134 nan 4.420 nan 0.000 0.276 120 P C -0.637 176.820 177.300 0.262 0.000 1.252 120 P CA -0.474 62.707 63.100 0.136 0.000 0.802 120 P CB 1.075 32.845 31.700 0.117 0.000 1.035 121 D N -0.913 119.590 120.400 0.171 0.000 2.395 121 D HA 0.006 4.646 4.640 0.000 0.000 0.213 121 D C 0.915 177.259 176.300 0.073 0.000 1.110 121 D CA 0.187 54.278 54.000 0.153 0.000 0.835 121 D CB -0.119 40.745 40.800 0.108 0.000 0.965 121 D HN 0.109 nan 8.370 nan 0.000 0.505 122 E N 0.714 120.948 120.200 0.056 0.000 2.072 122 E HA -0.078 4.273 4.350 0.000 0.000 0.191 122 E C 1.601 178.167 176.600 -0.056 0.000 0.985 122 E CA 1.353 57.754 56.400 0.002 0.000 0.801 122 E CB -0.032 29.667 29.700 -0.002 0.000 0.750 122 E HN 0.426 nan 8.360 nan 0.000 0.452 123 Q N -1.245 118.488 119.800 -0.112 0.000 2.281 123 Q HA 0.178 4.518 4.340 0.000 0.000 0.215 123 Q C -0.395 175.241 176.000 -0.605 0.000 0.867 123 Q CA 0.143 55.745 55.803 -0.336 0.000 0.940 123 Q CB 0.752 29.241 28.738 -0.415 0.000 1.111 123 Q HN 0.319 nan 8.270 nan 0.000 0.513 124 H N -0.382 118.618 119.070 -0.116 0.000 2.894 124 H HA 0.078 4.634 4.556 0.000 0.000 0.367 124 H C -0.616 174.549 175.328 -0.272 0.000 1.144 124 H CA -0.803 55.059 56.048 -0.309 0.000 1.180 124 H CB 1.351 30.712 29.762 -0.669 0.000 1.758 124 H HN 0.064 nan 8.280 nan 0.000 0.541 125 D N -0.283 120.011 120.400 -0.178 0.000 2.349 125 D HA 0.094 4.734 4.640 0.000 0.000 0.214 125 D C -0.157 176.066 176.300 -0.128 0.000 1.063 125 D CA 0.283 54.207 54.000 -0.127 0.000 0.847 125 D CB 0.775 41.505 40.800 -0.118 0.000 0.933 125 D HN 0.382 nan 8.370 nan 0.000 0.513 126 D N -1.490 118.756 120.400 -0.257 0.000 2.683 126 D HA 0.308 4.948 4.640 0.000 0.000 0.246 126 D C -1.955 174.210 176.300 -0.225 0.000 1.238 126 D CA -0.588 53.354 54.000 -0.097 0.000 0.759 126 D CB 0.984 41.794 40.800 0.018 0.000 1.349 126 D HN -0.101 nan 8.370 nan 0.000 0.426 127 Y N 0.428 120.844 120.300 0.194 0.000 2.492 127 Y HA 0.648 5.198 4.550 0.000 0.000 0.346 127 Y C 0.183 176.163 175.900 0.133 0.000 0.997 127 Y CA -0.754 57.437 58.100 0.151 0.000 1.025 127 Y CB 2.254 40.690 38.460 -0.040 0.000 1.263 127 Y HN 0.057 nan 8.280 nan 0.000 0.454 128 R N 1.106 121.695 120.500 0.149 0.000 2.740 128 R HA 0.402 4.742 4.340 0.000 0.000 0.273 128 R C -2.073 174.086 176.300 -0.234 0.000 0.998 128 R CA -0.969 55.097 56.100 -0.056 0.000 0.900 128 R CB 2.125 32.265 30.300 -0.268 0.000 1.223 128 R HN 0.656 nan 8.270 nan 0.000 0.466 129 W N 3.422 124.707 121.300 -0.024 0.000 2.291 129 W HA 0.464 5.124 4.660 0.000 0.000 0.312 129 W C -0.538 175.924 176.519 -0.095 0.000 1.061 129 W CA -0.347 56.969 57.345 -0.049 0.000 1.296 129 W CB 0.757 30.179 29.460 -0.063 0.000 1.223 129 W HN 0.125 nan 8.180 nan 0.000 0.421 130 L N 3.353 124.609 121.223 0.056 0.000 2.342 130 L HA 0.580 4.920 4.340 0.000 0.000 0.271 130 L C 0.829 177.697 176.870 -0.002 0.000 1.008 130 L CA -1.106 53.706 54.840 -0.047 0.000 0.818 130 L CB 1.839 43.790 42.059 -0.181 0.000 1.296 130 L HN 0.351 nan 8.230 nan 0.000 0.427 131 T N -1.667 112.871 114.554 -0.026 0.000 2.899 131 T HA 0.208 4.558 4.350 0.000 0.000 0.295 131 T C -1.967 172.691 174.700 -0.069 0.000 1.033 131 T CA -1.509 60.598 62.100 0.011 0.000 1.084 131 T CB 1.194 70.060 68.868 -0.002 0.000 0.979 131 T HN 0.334 nan 8.240 nan 0.000 0.532 132 P HA -0.112 nan 4.420 nan 0.000 0.216 132 P C 1.070 178.311 177.300 -0.099 0.000 1.153 132 P CA 1.086 64.093 63.100 -0.155 0.000 0.858 132 P CB 0.010 31.723 31.700 0.021 0.000 0.789 133 D N -0.923 119.453 120.400 -0.041 0.000 2.117 133 D HA -0.129 4.511 4.640 0.000 0.000 0.197 133 D C 2.018 178.282 176.300 -0.061 0.000 0.987 133 D CA 1.663 55.642 54.000 -0.035 0.000 0.829 133 D CB -0.848 39.943 40.800 -0.016 0.000 0.961 133 D HN 0.070 nan 8.370 nan 0.000 0.460 134 A N 0.694 123.465 122.820 -0.081 0.000 1.898 134 A HA -0.108 4.212 4.320 0.000 0.000 0.216 134 A C 2.237 179.740 177.584 -0.134 0.000 1.181 134 A CA 1.489 53.465 52.037 -0.102 0.000 0.620 134 A CB -0.663 18.269 19.000 -0.113 0.000 0.819 134 A HN 0.336 nan 8.150 nan 0.000 0.442 135 L N -1.837 119.279 121.223 -0.178 0.000 2.109 135 L HA 0.074 4.414 4.340 0.000 0.000 0.207 135 L C 2.019 178.815 176.870 -0.123 0.000 1.086 135 L CA 1.475 56.196 54.840 -0.199 0.000 0.760 135 L CB -0.854 41.010 42.059 -0.324 0.000 0.910 135 L HN 0.215 nan 8.230 nan 0.000 0.437 136 L N 0.414 121.578 121.223 -0.099 0.000 2.201 136 L HA -0.008 4.332 4.340 0.000 0.000 0.212 136 L C 2.595 179.447 176.870 -0.030 0.000 1.105 136 L CA 0.888 55.704 54.840 -0.041 0.000 0.775 136 L CB -0.662 41.388 42.059 -0.014 0.000 0.913 136 L HN 0.470 nan 8.230 nan 0.000 0.440 137 A N -1.598 121.197 122.820 -0.042 0.000 2.251 137 A HA 0.083 4.403 4.320 0.000 0.000 0.209 137 A C 1.033 178.600 177.584 -0.027 0.000 1.187 137 A CA 0.203 52.222 52.037 -0.030 0.000 0.823 137 A CB -0.031 18.948 19.000 -0.034 0.000 0.846 137 A HN 0.217 nan 8.150 nan 0.000 0.486 138 S N -0.407 115.275 115.700 -0.030 0.000 2.498 138 S HA 0.329 4.799 4.470 0.000 0.000 0.317 138 S C 0.403 175.022 174.600 0.032 0.000 1.090 138 S CA -0.520 57.673 58.200 -0.011 0.000 1.089 138 S CB 0.886 64.059 63.200 -0.045 0.000 0.997 138 S HN 0.432 nan 8.310 nan 0.000 0.470 139 E N 3.108 123.336 120.200 0.045 0.000 2.418 139 E HA -0.058 4.292 4.350 0.000 0.000 0.197 139 E C 0.673 177.359 176.600 0.144 0.000 1.026 139 E CA 0.324 56.770 56.400 0.078 0.000 0.862 139 E CB 0.025 29.757 29.700 0.053 0.000 0.799 139 E HN 0.549 nan 8.360 nan 0.000 0.518 140 N N 0.266 119.052 118.700 0.145 0.000 2.494 140 N HA -0.031 4.709 4.740 0.000 0.000 0.182 140 N C -0.094 175.683 175.510 0.445 0.000 1.076 140 N CA 0.309 53.495 53.050 0.227 0.000 0.908 140 N CB 0.402 39.047 38.487 0.263 0.000 0.967 140 N HN -0.079 nan 8.380 nan 0.000 0.449 141 V N 2.028 122.140 119.914 0.331 0.000 2.432 141 V HA 0.029 4.149 4.120 0.000 0.000 0.275 141 V C 0.584 176.864 176.094 0.310 0.000 1.043 141 V CA -0.853 61.643 62.300 0.325 0.000 0.925 141 V CB 0.935 32.827 31.823 0.114 0.000 0.985 141 V HN 0.318 nan 8.190 nan 0.000 0.466 142 H N 3.704 122.923 119.070 0.249 0.000 2.897 142 H HA 0.105 4.661 4.556 0.000 0.000 0.347 142 H C 1.274 176.537 175.328 -0.108 0.000 1.068 142 H CA 0.484 56.532 56.048 -0.002 0.000 1.426 142 H CB 1.639 31.370 29.762 -0.052 0.000 1.410 142 H HN 0.781 nan 8.280 nan 0.000 0.597 143 A N 4.801 127.407 122.820 -0.357 0.000 1.948 143 A HA -0.269 4.051 4.320 0.000 0.000 0.220 143 A C 2.026 179.531 177.584 -0.130 0.000 1.177 143 A CA 1.763 53.686 52.037 -0.190 0.000 0.636 143 A CB -0.229 18.636 19.000 -0.224 0.000 0.815 143 A HN 0.791 nan 8.150 nan 0.000 0.449 144 N N -0.126 118.598 118.700 0.040 0.000 2.453 144 N HA -0.038 4.702 4.740 0.000 0.000 0.183 144 N C 1.652 176.707 175.510 -0.759 0.000 1.041 144 N CA 1.336 54.168 53.050 -0.364 0.000 0.900 144 N CB -0.212 37.952 38.487 -0.537 0.000 0.961 144 N HN 0.462 nan 8.380 nan 0.000 0.443 145 S N 0.221 115.505 115.700 -0.693 0.000 2.441 145 S HA 0.148 4.618 4.470 0.000 0.000 0.224 145 S C 1.837 176.322 174.600 -0.191 0.000 1.043 145 S CA 0.013 57.869 58.200 -0.573 0.000 0.948 145 S CB 0.435 63.256 63.200 -0.632 0.000 0.810 145 S HN 0.233 nan 8.310 nan 0.000 0.504 146 R N 1.230 121.650 120.500 -0.134 0.000 2.105 146 R HA -0.107 4.233 4.340 0.000 0.000 0.239 146 R C 2.293 178.590 176.300 -0.005 0.000 1.135 146 R CA 1.680 57.784 56.100 0.007 0.000 0.967 146 R CB -0.741 29.543 30.300 -0.027 0.000 0.861 146 R HN 0.469 nan 8.270 nan 0.000 0.442 147 V N -2.011 117.784 119.914 -0.198 0.000 2.720 147 V HA -0.200 3.920 4.120 0.000 0.000 0.256 147 V C 1.453 177.400 176.094 -0.245 0.000 1.082 147 V CA 1.374 63.569 62.300 -0.175 0.000 1.101 147 V CB -0.863 30.874 31.823 -0.143 0.000 0.693 147 V HN 0.182 nan 8.190 nan 0.000 0.479 148 Y N 0.294 120.341 120.300 -0.422 0.000 2.421 148 Y HA 0.120 4.670 4.550 0.000 0.000 0.292 148 Y C 1.907 177.419 175.900 -0.647 0.000 1.136 148 Y CA 1.102 58.797 58.100 -0.675 0.000 1.255 148 Y CB -0.685 37.172 38.460 -1.005 0.000 0.991 148 Y HN 0.381 nan 8.280 nan 0.000 0.552 149 F N -1.627 118.328 119.950 0.008 0.000 2.678 149 F HA 0.242 4.769 4.527 0.000 0.000 0.305 149 F C 1.457 177.257 175.800 0.001 0.000 1.090 149 F CA -0.157 57.813 58.000 -0.050 0.000 1.272 149 F CB -1.247 37.669 39.000 -0.140 0.000 1.060 149 F HN -0.063 nan 8.300 nan 0.000 0.576 150 N N 0.000 118.786 118.700 0.144 0.000 1.763 150 N HA 0.000 4.740 4.740 0.000 0.000 0.220 150 N CA 0.000 53.115 53.050 0.108 0.000 0.885 150 N CB 0.000 38.541 38.487 0.089 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667