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 2j59_1_F DATA FIRST_RESID 16 DATA SEQUENCE GSMRILMVGL DAAGKTTILY KLKLGEIVTT IPTIGFNVET VEYKNISFTV DATA SEQUENCE WDVGGLDKIR PLWRHYFQNT QGLIFVVDSN DRERVNEARE ELMRMLAEDE DATA SEQUENCE LRDAVLLVFA NKQDLPNAMN AAEITDKLGL HSLRHRNWYI QATCATSGDG DATA SEQUENCE LYEGLDWLSN QLRNQ 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.815 174.900 -0.141 0.000 0.946 16 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 17 S N -0.476 115.138 115.700 -0.144 0.000 2.570 17 S HA 0.837 5.307 4.470 -0.000 0.000 0.286 17 S C -0.871 173.619 174.600 -0.183 0.000 1.099 17 S CA -0.467 57.640 58.200 -0.155 0.000 0.913 17 S CB 2.388 65.547 63.200 -0.069 0.000 1.085 17 S HN 0.772 nan 8.310 nan 0.000 0.480 18 M N 2.117 121.596 119.600 -0.202 0.000 2.277 18 M HA 0.441 4.921 4.480 -0.000 0.000 0.282 18 M C -1.202 175.131 176.300 0.055 0.000 1.074 18 M CA -0.383 54.852 55.300 -0.110 0.000 0.954 18 M CB 2.103 34.574 32.600 -0.216 0.000 1.672 18 M HN 0.919 nan 8.290 nan 0.000 0.471 19 R N 4.973 125.533 120.500 0.100 0.000 2.202 19 R HA 0.530 4.869 4.340 -0.000 0.000 0.334 19 R C -1.360 175.059 176.300 0.197 0.000 1.036 19 R CA -0.341 55.867 56.100 0.179 0.000 0.878 19 R CB 0.599 30.990 30.300 0.150 0.000 1.067 19 R HN 0.604 nan 8.270 nan 0.000 0.457 20 I N 5.818 126.547 120.570 0.265 0.000 2.404 20 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 20 I C -0.553 175.702 176.117 0.230 0.000 0.992 20 I CA -1.094 60.340 61.300 0.223 0.000 1.149 20 I CB 1.496 39.629 38.000 0.222 0.000 1.315 20 I HN 0.527 nan 8.210 nan 0.000 0.446 21 L N 7.582 128.886 121.223 0.134 0.000 2.280 21 L HA 0.554 4.893 4.340 -0.000 0.000 0.287 21 L C -0.519 176.354 176.870 0.006 0.000 1.023 21 L CA -0.252 54.636 54.840 0.081 0.000 0.819 21 L CB 1.232 43.326 42.059 0.058 0.000 1.212 21 L HN 0.659 nan 8.230 nan 0.000 0.420 22 M N 7.325 126.905 119.600 -0.033 0.000 2.066 22 M HA 0.658 5.138 4.480 -0.000 0.000 0.340 22 M C -1.285 174.869 176.300 -0.243 0.000 1.053 22 M CA -0.516 54.725 55.300 -0.097 0.000 0.983 22 M CB 0.804 33.378 32.600 -0.043 0.000 1.520 22 M HN 0.540 nan 8.290 nan 0.000 0.428 23 V N 2.008 121.717 119.914 -0.343 0.000 3.156 23 V HA 1.138 5.258 4.120 -0.000 0.000 0.311 23 V C -0.111 175.593 176.094 -0.651 0.000 1.208 23 V CA -0.171 61.733 62.300 -0.661 0.000 1.063 23 V CB 1.252 32.414 31.823 -1.103 0.000 1.098 23 V HN 1.041 nan 8.190 nan 0.000 0.452 24 G N -0.588 107.800 108.800 -0.687 0.000 2.353 24 G HA2 0.297 4.257 3.960 -0.000 0.000 0.308 24 G HA3 0.297 4.257 3.960 -0.000 0.000 0.308 24 G C -1.271 173.617 174.900 -0.020 0.000 1.418 24 G CA -0.759 43.920 45.100 -0.702 0.000 0.966 24 G HN 0.995 nan 8.290 nan 0.000 0.638 25 L N 1.245 122.483 121.223 0.026 0.000 2.492 25 L HA 0.186 4.526 4.340 -0.000 0.000 0.280 25 L C 1.034 177.957 176.870 0.088 0.000 1.240 25 L CA -0.355 54.569 54.840 0.139 0.000 0.831 25 L CB 0.171 42.288 42.059 0.097 0.000 1.100 25 L HN 0.800 nan 8.230 nan 0.000 0.505 26 D N 1.679 122.143 120.400 0.107 0.000 2.472 26 D HA 0.081 4.721 4.640 -0.000 0.000 0.237 26 D C 0.737 177.059 176.300 0.037 0.000 1.141 26 D CA 0.502 54.545 54.000 0.073 0.000 0.875 26 D CB 1.075 41.916 40.800 0.068 0.000 1.192 26 D HN 0.804 nan 8.370 nan 0.000 0.450 27 A N 1.093 123.927 122.820 0.024 0.000 3.201 27 A HA -0.181 4.139 4.320 -0.000 0.000 0.260 27 A C 1.625 179.206 177.584 -0.005 0.000 1.222 27 A CA 1.270 53.313 52.037 0.009 0.000 1.124 27 A CB -2.026 16.981 19.000 0.011 0.000 1.155 27 A HN 1.165 nan 8.150 nan 0.000 0.924 28 A N -1.285 121.524 122.820 -0.018 0.000 1.968 28 A HA 0.451 4.771 4.320 -0.000 0.000 0.217 28 A C 2.568 180.129 177.584 -0.038 0.000 1.169 28 A CA 2.272 54.284 52.037 -0.041 0.000 0.638 28 A CB -0.471 18.473 19.000 -0.093 0.000 0.812 28 A HN 2.724 nan 8.150 nan 0.000 0.446 29 G N -1.492 107.290 108.800 -0.031 0.000 2.173 29 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.142 29 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.142 29 G C 0.742 175.626 174.900 -0.026 0.000 1.019 29 G CA 0.452 45.534 45.100 -0.030 0.000 0.699 29 G HN 0.410 nan 8.290 nan 0.000 0.495 30 K N 0.000 120.386 120.400 -0.024 0.000 2.032 30 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 30 K C 2.485 179.084 176.600 -0.003 0.000 1.048 30 K CA 1.941 58.216 56.287 -0.020 0.000 0.927 30 K CB -0.306 32.167 32.500 -0.046 0.000 0.712 30 K HN 0.283 nan 8.250 nan 0.000 0.441 31 T N 0.797 115.368 114.554 0.028 0.000 2.821 31 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 31 T C 1.944 176.717 174.700 0.121 0.000 1.046 31 T CA 1.650 63.806 62.100 0.094 0.000 1.139 31 T CB -0.363 68.579 68.868 0.123 0.000 0.871 31 T HN 0.275 nan 8.240 nan 0.000 0.454 32 T N 2.331 116.920 114.554 0.059 0.000 2.684 32 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 32 T C 1.955 176.654 174.700 -0.001 0.000 1.036 32 T CA 1.048 63.169 62.100 0.036 0.000 1.148 32 T CB -0.438 68.427 68.868 -0.006 0.000 0.863 32 T HN 0.330 nan 8.240 nan 0.000 0.436 33 I N 0.433 120.978 120.570 -0.042 0.000 2.179 33 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 33 I C 2.334 178.394 176.117 -0.095 0.000 1.088 33 I CA 0.794 62.040 61.300 -0.090 0.000 1.357 33 I CB -0.352 37.599 38.000 -0.082 0.000 1.051 33 I HN 0.164 nan 8.210 nan 0.000 0.409 34 L N 0.303 121.454 121.223 -0.119 0.000 2.012 34 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 34 L C 2.199 178.833 176.870 -0.394 0.000 1.073 34 L CA 2.123 56.793 54.840 -0.285 0.000 0.748 34 L CB -0.798 41.009 42.059 -0.420 0.000 0.891 34 L HN 0.191 nan 8.230 nan 0.000 0.431 35 Y N -1.223 119.063 120.300 -0.023 0.000 2.517 35 Y HA -0.057 4.493 4.550 -0.000 0.000 0.281 35 Y C 2.429 178.314 175.900 -0.025 0.000 1.125 35 Y CA 0.768 58.855 58.100 -0.021 0.000 1.283 35 Y CB -0.128 38.318 38.460 -0.024 0.000 1.042 35 Y HN 0.156 nan 8.280 nan 0.000 0.547 36 K N 1.086 121.513 120.400 0.046 0.000 2.057 36 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 36 K C 1.621 178.204 176.600 -0.028 0.000 1.049 36 K CA 1.494 57.772 56.287 -0.014 0.000 0.931 36 K CB -0.509 31.945 32.500 -0.076 0.000 0.714 36 K HN 0.288 nan 8.250 nan 0.000 0.440 37 L N 0.068 121.264 121.223 -0.047 0.000 2.056 37 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 37 L C 2.393 179.292 176.870 0.048 0.000 1.078 37 L CA 1.237 56.080 54.840 0.005 0.000 0.749 37 L CB -0.406 41.642 42.059 -0.019 0.000 0.901 37 L HN 0.126 nan 8.230 nan 0.000 0.433 38 K N 0.573 120.973 120.400 -0.000 0.000 2.116 38 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 38 K C 1.589 178.245 176.600 0.093 0.000 1.052 38 K CA 1.504 57.809 56.287 0.030 0.000 0.952 38 K CB 0.083 32.552 32.500 -0.052 0.000 0.729 38 K HN 0.208 nan 8.250 nan 0.000 0.446 39 L N -1.835 119.458 121.223 0.117 0.000 2.920 39 L HA 0.345 4.685 4.340 -0.000 0.000 0.257 39 L C 0.868 177.783 176.870 0.075 0.000 1.150 39 L CA 0.147 55.054 54.840 0.111 0.000 0.959 39 L CB 0.660 42.805 42.059 0.143 0.000 1.321 39 L HN 0.385 nan 8.230 nan 0.000 0.555 40 G N 1.099 109.937 108.800 0.064 0.000 2.168 40 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.257 40 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.257 40 G C 0.029 174.942 174.900 0.021 0.000 0.997 40 G CA 0.413 45.535 45.100 0.037 0.000 0.708 40 G HN 0.482 nan 8.290 nan 0.000 0.520 41 E N -1.004 119.215 120.200 0.033 0.000 2.244 41 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 41 E C -0.050 176.559 176.600 0.015 0.000 0.914 41 E CA -1.152 55.260 56.400 0.019 0.000 0.794 41 E CB 1.620 31.333 29.700 0.021 0.000 1.210 41 E HN 0.219 nan 8.360 nan 0.000 0.414 42 I N 2.868 123.437 120.570 -0.002 0.000 2.269 42 I HA 0.077 4.247 4.170 -0.000 0.000 0.293 42 I C 0.144 176.257 176.117 -0.007 0.000 1.106 42 I CA -0.642 60.654 61.300 -0.006 0.000 1.248 42 I CB 0.146 38.134 38.000 -0.019 0.000 1.444 42 I HN 0.247 nan 8.210 nan 0.000 0.497 43 V N 2.024 121.940 119.914 0.002 0.000 3.003 43 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 43 V C 0.665 176.739 176.094 -0.034 0.000 1.078 43 V CA -0.443 61.839 62.300 -0.031 0.000 1.083 43 V CB 0.842 32.617 31.823 -0.079 0.000 1.039 43 V HN 0.597 nan 8.190 nan 0.000 0.481 44 T N 3.660 118.184 114.554 -0.050 0.000 2.901 44 T HA 0.478 4.827 4.350 -0.000 0.000 0.301 44 T C 0.368 175.039 174.700 -0.048 0.000 1.012 44 T CA 0.525 62.599 62.100 -0.043 0.000 1.135 44 T CB 0.434 69.275 68.868 -0.046 0.000 0.936 44 T HN 1.283 nan 8.240 nan 0.000 0.539 45 T N 0.287 114.824 114.554 -0.029 0.000 2.906 45 T HA 0.783 5.133 4.350 -0.000 0.000 0.295 45 T C -0.426 174.265 174.700 -0.015 0.000 1.075 45 T CA -1.088 61.000 62.100 -0.020 0.000 1.005 45 T CB 1.069 69.938 68.868 0.002 0.000 1.136 45 T HN 0.662 nan 8.240 nan 0.000 0.498 46 I N -1.733 118.830 120.570 -0.011 0.000 3.002 46 I HA 0.775 4.945 4.170 -0.000 0.000 0.310 46 I C -2.867 173.255 176.117 0.009 0.000 1.087 46 I CA -3.241 58.057 61.300 -0.003 0.000 1.017 46 I CB 1.210 39.205 38.000 -0.009 0.000 1.226 46 I HN 0.362 nan 8.210 nan 0.000 0.443 47 P HA 0.096 nan 4.420 nan 0.000 0.262 47 P C -0.719 176.602 177.300 0.035 0.000 1.182 47 P CA 0.164 63.281 63.100 0.029 0.000 0.761 47 P CB 0.213 31.930 31.700 0.029 0.000 0.795 48 T N 4.873 119.457 114.554 0.050 0.000 2.738 48 T HA 0.216 4.566 4.350 -0.000 0.000 0.294 48 T C 0.548 175.296 174.700 0.080 0.000 0.914 48 T CA -0.167 61.968 62.100 0.058 0.000 1.052 48 T CB -0.187 68.725 68.868 0.073 0.000 0.897 48 T HN 0.166 nan 8.240 nan 0.000 0.522 49 I N 4.438 125.045 120.570 0.062 0.000 2.268 49 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 49 I C 1.179 177.353 176.117 0.095 0.000 1.125 49 I CA 0.257 61.603 61.300 0.077 0.000 1.236 49 I CB -0.759 37.271 38.000 0.049 0.000 1.469 49 I HN 0.935 nan 8.210 nan 0.000 0.512 50 G N 6.369 115.271 108.800 0.169 0.000 2.178 50 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.147 50 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.147 50 G C -0.978 174.154 174.900 0.387 0.000 1.245 50 G CA -0.218 45.046 45.100 0.273 0.000 1.275 50 G HN 0.483 nan 8.290 nan 0.000 0.491 51 F N -0.131 119.921 119.950 0.169 0.000 2.693 51 F HA 0.811 5.338 4.527 -0.000 0.000 0.309 51 F C -1.322 174.543 175.800 0.108 0.000 1.129 51 F CA -1.485 56.600 58.000 0.142 0.000 0.948 51 F CB 1.118 40.276 39.000 0.263 0.000 1.315 51 F HN 0.484 nan 8.300 nan 0.000 0.447 52 N N 0.972 119.772 118.700 0.167 0.000 2.314 52 N HA 0.642 5.382 4.740 -0.000 0.000 0.304 52 N C -1.874 173.707 175.510 0.118 0.000 1.073 52 N CA -0.665 52.431 53.050 0.077 0.000 0.822 52 N CB 2.840 41.419 38.487 0.155 0.000 1.280 52 N HN 0.693 nan 8.380 nan 0.000 0.489 53 V N 1.341 121.238 119.914 -0.028 0.000 2.623 53 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 53 V C -1.348 174.610 176.094 -0.227 0.000 1.054 53 V CA -0.383 61.737 62.300 -0.301 0.000 0.882 53 V CB 1.735 33.004 31.823 -0.923 0.000 1.002 53 V HN 0.568 nan 8.190 nan 0.000 0.424 54 E N 3.120 123.186 120.200 -0.223 0.000 2.383 54 E HA 0.454 4.803 4.350 -0.000 0.000 0.275 54 E C -1.079 175.465 176.600 -0.092 0.000 0.918 54 E CA -0.649 55.667 56.400 -0.140 0.000 0.764 54 E CB 2.377 31.975 29.700 -0.170 0.000 1.252 54 E HN 0.624 nan 8.360 nan 0.000 0.449 55 T N 1.015 115.550 114.554 -0.032 0.000 2.767 55 T HA 0.377 4.727 4.350 -0.000 0.000 0.288 55 T C -0.070 174.668 174.700 0.063 0.000 0.963 55 T CA -0.440 61.678 62.100 0.029 0.000 1.019 55 T CB 0.743 69.629 68.868 0.031 0.000 0.923 55 T HN 0.085 nan 8.240 nan 0.000 0.468 56 V N 4.509 124.501 119.914 0.131 0.000 2.384 56 V HA 0.304 4.424 4.120 -0.000 0.000 0.287 56 V C 0.051 176.306 176.094 0.268 0.000 1.020 56 V CA -0.945 61.455 62.300 0.167 0.000 0.850 56 V CB 1.528 33.432 31.823 0.135 0.000 0.987 56 V HN 0.766 nan 8.190 nan 0.000 0.436 57 E N 4.446 124.768 120.200 0.203 0.000 2.152 57 E HA 0.340 4.690 4.350 -0.000 0.000 0.285 57 E C -1.277 175.484 176.600 0.268 0.000 1.043 57 E CA -0.247 56.271 56.400 0.196 0.000 0.839 57 E CB 1.769 31.527 29.700 0.097 0.000 1.069 57 E HN 0.646 nan 8.360 nan 0.000 0.399 58 Y N 1.699 122.107 120.300 0.180 0.000 2.362 58 Y HA 0.121 4.671 4.550 -0.000 0.000 0.326 58 Y C -0.344 175.626 175.900 0.116 0.000 1.083 58 Y CA -0.818 57.352 58.100 0.117 0.000 1.073 58 Y CB 1.055 39.596 38.460 0.134 0.000 1.211 58 Y HN 0.485 nan 8.280 nan 0.000 0.433 59 K N 5.771 125.897 120.400 -0.456 0.000 3.311 59 K HA -0.341 3.979 4.320 -0.000 0.000 0.270 59 K C -0.104 176.427 176.600 -0.115 0.000 0.927 59 K CA 1.102 57.194 56.287 -0.325 0.000 0.706 59 K CB -1.094 31.171 32.500 -0.392 0.000 1.418 59 K HN 0.921 nan 8.250 nan 0.000 0.459 60 N N -1.596 117.054 118.700 -0.084 0.000 2.741 60 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 60 N C -0.367 175.100 175.510 -0.072 0.000 1.112 60 N CA 1.712 54.724 53.050 -0.062 0.000 0.750 60 N CB -0.901 37.546 38.487 -0.066 0.000 1.119 60 N HN 0.514 nan 8.380 nan 0.000 0.561 61 I N 0.131 120.661 120.570 -0.066 0.000 2.474 61 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 61 I C 0.363 176.365 176.117 -0.191 0.000 1.005 61 I CA -0.556 60.610 61.300 -0.223 0.000 1.113 61 I CB 2.112 39.826 38.000 -0.477 0.000 1.289 61 I HN -0.114 nan 8.210 nan 0.000 0.436 62 S N 6.330 121.899 115.700 -0.217 0.000 2.464 62 S HA 0.462 4.932 4.470 -0.000 0.000 0.313 62 S C -0.618 173.898 174.600 -0.140 0.000 1.078 62 S CA -0.506 57.641 58.200 -0.088 0.000 1.096 62 S CB -0.327 62.849 63.200 -0.041 0.000 1.032 62 S HN 0.298 nan 8.310 nan 0.000 0.498 63 F N 3.331 123.315 119.950 0.056 0.000 2.438 63 F HA 0.228 4.755 4.527 -0.000 0.000 0.360 63 F C 1.239 177.065 175.800 0.045 0.000 1.118 63 F CA -0.367 57.667 58.000 0.057 0.000 1.164 63 F CB 0.907 39.943 39.000 0.060 0.000 1.131 63 F HN 0.251 nan 8.300 nan 0.000 0.527 64 T N 4.278 118.953 114.554 0.201 0.000 2.747 64 T HA 0.363 4.713 4.350 -0.000 0.000 0.301 64 T C -0.117 174.694 174.700 0.185 0.000 0.952 64 T CA -0.457 61.727 62.100 0.140 0.000 0.983 64 T CB 0.357 69.312 68.868 0.146 0.000 0.930 64 T HN 0.184 nan 8.240 nan 0.000 0.494 65 V N 4.410 124.369 119.914 0.075 0.000 2.347 65 V HA 0.323 4.443 4.120 -0.000 0.000 0.280 65 V C -0.628 175.466 176.094 0.000 0.000 1.021 65 V CA -1.123 61.233 62.300 0.093 0.000 0.847 65 V CB 0.739 32.582 31.823 0.033 0.000 0.990 65 V HN 0.839 nan 8.190 nan 0.000 0.444 66 W N 3.110 124.417 121.300 0.011 0.000 2.342 66 W HA 0.426 5.086 4.660 -0.000 0.000 0.310 66 W C 0.237 176.705 176.519 -0.084 0.000 1.128 66 W CA -0.553 56.784 57.345 -0.014 0.000 1.322 66 W CB 0.669 30.090 29.460 -0.064 0.000 1.251 66 W HN 0.600 nan 8.180 nan 0.000 0.439 67 D N 3.273 123.737 120.400 0.108 0.000 2.347 67 D HA 0.343 4.983 4.640 -0.000 0.000 0.235 67 D C -1.111 175.217 176.300 0.047 0.000 1.149 67 D CA -0.150 53.868 54.000 0.030 0.000 0.850 67 D CB 0.906 41.710 40.800 0.006 0.000 1.061 67 D HN 0.050 nan 8.370 nan 0.000 0.487 68 V N 3.734 123.592 119.914 -0.093 0.000 2.495 68 V HA 0.632 4.751 4.120 -0.000 0.000 0.298 68 V C 1.212 177.300 176.094 -0.010 0.000 1.031 68 V CA -0.891 61.325 62.300 -0.140 0.000 0.871 68 V CB 1.701 33.180 31.823 -0.574 0.000 0.988 68 V HN 0.731 nan 8.190 nan 0.000 0.432 69 G N 2.763 111.650 108.800 0.145 0.000 2.321 69 G HA2 0.353 4.313 3.960 -0.000 0.000 0.237 69 G HA3 0.353 4.313 3.960 -0.000 0.000 0.237 69 G C 0.890 176.030 174.900 0.399 0.000 1.282 69 G CA 0.375 45.600 45.100 0.209 0.000 0.886 69 G HN 1.141 nan 8.290 nan 0.000 0.528 70 G N 1.321 110.319 108.800 0.330 0.000 3.277 70 G HA2 0.277 4.237 3.960 -0.000 0.000 0.243 70 G HA3 0.277 4.237 3.960 -0.000 0.000 0.243 70 G C 0.510 175.547 174.900 0.229 0.000 1.107 70 G CA -0.396 44.985 45.100 0.467 0.000 0.771 70 G HN 0.561 nan 8.290 nan 0.000 0.544 71 L N 2.273 123.584 121.223 0.147 0.000 2.525 71 L HA 0.097 4.437 4.340 -0.000 0.000 0.278 71 L C 1.751 178.628 176.870 0.010 0.000 1.218 71 L CA 0.043 54.924 54.840 0.068 0.000 0.878 71 L CB 0.670 42.764 42.059 0.058 0.000 1.127 71 L HN 0.358 nan 8.230 nan 0.000 0.492 72 D N 2.801 123.191 120.400 -0.015 0.000 2.157 72 D HA -0.283 4.357 4.640 -0.000 0.000 0.191 72 D C 1.172 177.425 176.300 -0.078 0.000 1.004 72 D CA 1.922 55.884 54.000 -0.063 0.000 0.854 72 D CB -0.242 40.534 40.800 -0.040 0.000 0.936 72 D HN 0.518 nan 8.370 nan 0.000 0.446 73 K N 0.417 120.794 120.400 -0.039 0.000 2.211 73 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 73 K C 2.229 178.806 176.600 -0.039 0.000 1.047 73 K CA 1.128 57.395 56.287 -0.032 0.000 0.935 73 K CB -0.416 32.078 32.500 -0.010 0.000 0.728 73 K HN 0.648 nan 8.250 nan 0.000 0.452 74 I N -3.719 116.830 120.570 -0.035 0.000 4.082 74 I HA 0.212 4.382 4.170 -0.000 0.000 0.337 74 I C 1.744 177.809 176.117 -0.087 0.000 1.352 74 I CA -0.374 60.917 61.300 -0.014 0.000 1.097 74 I CB 0.264 38.304 38.000 0.068 0.000 1.048 74 I HN -0.209 nan 8.210 nan 0.000 0.393 75 R N 1.916 122.253 120.500 -0.272 0.000 2.103 75 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 75 R C -0.461 175.514 176.300 -0.541 0.000 1.142 75 R CA 1.906 57.546 56.100 -0.766 0.000 0.960 75 R CB -1.560 28.249 30.300 -0.819 0.000 0.858 75 R HN 0.354 nan 8.270 nan 0.000 0.439 76 P HA -0.162 nan 4.420 nan 0.000 0.220 76 P C 0.734 178.032 177.300 -0.004 0.000 1.144 76 P CA 1.266 64.308 63.100 -0.096 0.000 0.800 76 P CB -0.039 31.630 31.700 -0.052 0.000 0.772 77 L N -3.701 117.511 121.223 -0.018 0.000 2.492 77 L HA -0.007 4.333 4.340 -0.000 0.000 0.223 77 L C 1.970 179.008 176.870 0.280 0.000 1.132 77 L CA 0.319 55.138 54.840 -0.036 0.000 0.850 77 L CB -0.813 41.150 42.059 -0.160 0.000 0.966 77 L HN 0.029 nan 8.230 nan 0.000 0.454 78 W N 1.861 123.206 121.300 0.075 0.000 2.321 78 W HA -0.210 4.450 4.660 -0.000 0.000 0.306 78 W C 2.780 179.003 176.519 -0.494 0.000 1.217 78 W CA 1.316 58.691 57.345 0.050 0.000 1.257 78 W CB -0.794 28.744 29.460 0.130 0.000 1.145 78 W HN 0.309 nan 8.180 nan 0.000 0.509 79 R N -0.434 119.756 120.500 -0.518 0.000 2.193 79 R HA -0.152 4.187 4.340 -0.000 0.000 0.229 79 R C 1.631 177.557 176.300 -0.623 0.000 1.110 79 R CA 1.744 57.142 56.100 -1.170 0.000 0.988 79 R CB -1.586 28.482 30.300 -0.387 0.000 0.871 79 R HN 0.353 nan 8.270 nan 0.000 0.458 80 H N -0.446 118.349 119.070 -0.458 0.000 2.518 80 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 80 H C 0.586 175.527 175.328 -0.646 0.000 1.051 80 H CA 1.304 57.047 56.048 -0.509 0.000 1.280 80 H CB 0.060 29.469 29.762 -0.588 0.000 1.380 80 H HN 0.402 nan 8.280 nan 0.000 0.566 81 Y N -1.857 118.272 120.300 -0.286 0.000 2.444 81 Y HA 0.037 4.587 4.550 -0.000 0.000 0.249 81 Y C 1.510 177.341 175.900 -0.116 0.000 1.134 81 Y CA -0.495 57.416 58.100 -0.314 0.000 1.261 81 Y CB 0.184 38.464 38.460 -0.301 0.000 1.143 81 Y HN 0.008 nan 8.280 nan 0.000 0.523 82 F N 0.812 120.778 119.950 0.026 0.000 2.171 82 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 82 F C 1.562 177.338 175.800 -0.040 0.000 1.090 82 F CA 0.532 58.537 58.000 0.009 0.000 1.293 82 F CB -1.018 38.005 39.000 0.038 0.000 1.013 82 F HN 0.062 nan 8.300 nan 0.000 0.486 83 Q N 1.425 121.293 119.800 0.113 0.000 2.286 83 Q HA -0.063 4.277 4.340 -0.000 0.000 0.290 83 Q C 0.369 176.366 176.000 -0.005 0.000 1.049 83 Q CA 0.353 56.174 55.803 0.030 0.000 0.923 83 Q CB 0.144 28.867 28.738 -0.026 0.000 1.183 83 Q HN 0.353 nan 8.270 nan 0.000 0.383 84 N N 1.280 119.985 118.700 0.008 0.000 2.878 84 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 84 N C -1.005 174.515 175.510 0.017 0.000 1.021 84 N CA 1.313 54.366 53.050 0.005 0.000 0.873 84 N CB -1.698 36.787 38.487 -0.004 0.000 1.128 84 N HN 0.529 nan 8.380 nan 0.000 0.571 85 T N 1.425 115.994 114.554 0.027 0.000 2.817 85 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 85 T C 1.617 176.341 174.700 0.040 0.000 0.958 85 T CA 0.288 62.413 62.100 0.043 0.000 1.157 85 T CB 1.059 69.961 68.868 0.057 0.000 0.898 85 T HN 0.181 nan 8.240 nan 0.000 0.536 86 Q N 1.817 121.649 119.800 0.054 0.000 2.297 86 Q HA 0.211 4.551 4.340 -0.000 0.000 0.203 86 Q C 1.179 177.216 176.000 0.062 0.000 0.931 86 Q CA 0.042 55.872 55.803 0.045 0.000 0.885 86 Q CB 0.568 29.328 28.738 0.036 0.000 0.991 86 Q HN 0.751 nan 8.270 nan 0.000 0.498 87 G N 0.381 109.237 108.800 0.093 0.000 2.662 87 G HA2 0.526 4.486 3.960 -0.000 0.000 0.302 87 G HA3 0.526 4.486 3.960 -0.000 0.000 0.302 87 G C -1.989 172.973 174.900 0.103 0.000 1.389 87 G CA -0.458 44.713 45.100 0.118 0.000 0.998 87 G HN -0.047 nan 8.290 nan 0.000 0.502 88 L N 2.327 123.607 121.223 0.095 0.000 2.287 88 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 88 L C -0.321 176.574 176.870 0.041 0.000 1.022 88 L CA -0.844 54.030 54.840 0.057 0.000 0.814 88 L CB 1.274 43.352 42.059 0.033 0.000 1.217 88 L HN 0.421 nan 8.230 nan 0.000 0.420 89 I N 5.222 125.788 120.570 -0.005 0.000 2.328 89 I HA 0.230 4.399 4.170 -0.000 0.000 0.287 89 I C -0.969 175.133 176.117 -0.025 0.000 1.012 89 I CA -0.419 60.827 61.300 -0.089 0.000 1.195 89 I CB 0.961 38.862 38.000 -0.164 0.000 1.350 89 I HN 0.456 nan 8.210 nan 0.000 0.464 90 F N 7.819 127.681 119.950 -0.147 0.000 2.385 90 F HA 0.485 5.012 4.527 -0.000 0.000 0.360 90 F C -0.324 175.449 175.800 -0.046 0.000 1.122 90 F CA -0.543 57.397 58.000 -0.101 0.000 1.090 90 F CB 0.980 39.929 39.000 -0.085 0.000 1.150 90 F HN 0.039 nan 8.300 nan 0.000 0.472 91 V N 6.849 126.521 119.914 -0.403 0.000 2.439 91 V HA 0.482 4.602 4.120 -0.000 0.000 0.282 91 V C -0.425 175.490 176.094 -0.299 0.000 1.039 91 V CA -0.729 61.463 62.300 -0.179 0.000 0.913 91 V CB 1.306 33.086 31.823 -0.071 0.000 0.983 91 V HN 0.516 nan 8.190 nan 0.000 0.460 92 V N 2.942 122.813 119.914 -0.071 0.000 2.555 92 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 92 V C -0.286 175.806 176.094 -0.004 0.000 1.038 92 V CA -0.734 61.552 62.300 -0.024 0.000 0.887 92 V CB 2.068 33.949 31.823 0.096 0.000 0.991 92 V HN 0.870 nan 8.190 nan 0.000 0.434 93 D N 2.543 122.939 120.400 -0.006 0.000 2.359 93 D HA 0.136 4.776 4.640 -0.000 0.000 0.250 93 D C 1.139 177.445 176.300 0.011 0.000 1.264 93 D CA 0.260 54.259 54.000 -0.001 0.000 0.911 93 D CB 1.341 42.140 40.800 -0.002 0.000 1.056 93 D HN 0.501 nan 8.370 nan 0.000 0.499 94 S N 3.145 118.850 115.700 0.008 0.000 2.507 94 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 94 S C 1.604 176.208 174.600 0.007 0.000 0.988 94 S CA 0.203 58.409 58.200 0.010 0.000 0.944 94 S CB -0.085 63.119 63.200 0.006 0.000 0.762 94 S HN 0.653 nan 8.310 nan 0.000 0.526 95 N N 1.050 119.752 118.700 0.003 0.000 2.373 95 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 95 N C -0.355 175.159 175.510 0.006 0.000 1.082 95 N CA 0.293 53.344 53.050 0.002 0.000 0.885 95 N CB 0.195 38.681 38.487 -0.002 0.000 0.977 95 N HN 0.112 nan 8.380 nan 0.000 0.462 96 D N 1.089 121.495 120.400 0.010 0.000 2.522 96 D HA 0.145 4.785 4.640 -0.000 0.000 0.218 96 D C 0.928 177.239 176.300 0.018 0.000 1.149 96 D CA -0.244 53.765 54.000 0.014 0.000 0.981 96 D CB 0.302 41.112 40.800 0.018 0.000 1.041 96 D HN 0.131 nan 8.370 nan 0.000 0.518 97 R N 1.055 121.563 120.500 0.014 0.000 2.115 97 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 97 R C 1.589 177.898 176.300 0.015 0.000 1.111 97 R CA 0.884 56.992 56.100 0.014 0.000 0.976 97 R CB 0.303 30.609 30.300 0.009 0.000 0.870 97 R HN 0.442 nan 8.270 nan 0.000 0.445 98 E N 0.200 120.408 120.200 0.014 0.000 2.153 98 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 98 E C 1.336 177.948 176.600 0.019 0.000 0.988 98 E CA 0.917 57.326 56.400 0.014 0.000 0.811 98 E CB 0.105 29.813 29.700 0.012 0.000 0.746 98 E HN 0.263 nan 8.360 nan 0.000 0.466 99 R N 0.099 120.615 120.500 0.026 0.000 2.508 99 R HA 0.128 4.467 4.340 -0.000 0.000 0.300 99 R C 1.821 178.152 176.300 0.052 0.000 0.970 99 R CA -0.087 56.036 56.100 0.038 0.000 1.102 99 R CB 0.660 30.985 30.300 0.041 0.000 1.246 99 R HN -0.014 nan 8.270 nan 0.000 0.539 100 V N 1.567 121.507 119.914 0.044 0.000 2.407 100 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 100 V C 1.790 177.914 176.094 0.050 0.000 1.055 100 V CA 2.302 64.634 62.300 0.054 0.000 1.049 100 V CB -0.286 31.558 31.823 0.036 0.000 0.662 100 V HN 0.350 nan 8.190 nan 0.000 0.455 101 N N -0.046 118.673 118.700 0.031 0.000 2.166 101 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 101 N C 1.911 177.439 175.510 0.031 0.000 1.019 101 N CA 1.950 55.011 53.050 0.019 0.000 0.856 101 N CB -0.257 38.236 38.487 0.010 0.000 0.993 101 N HN 0.665 nan 8.380 nan 0.000 0.426 102 E N -0.374 119.853 120.200 0.046 0.000 2.077 102 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 102 E C 1.842 178.510 176.600 0.113 0.000 0.989 102 E CA 1.086 57.522 56.400 0.059 0.000 0.800 102 E CB -0.228 29.505 29.700 0.054 0.000 0.746 102 E HN 0.490 nan 8.360 nan 0.000 0.452 103 A N 1.852 124.769 122.820 0.161 0.000 1.892 103 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 103 A C 2.244 179.948 177.584 0.200 0.000 1.188 103 A CA 1.705 53.934 52.037 0.322 0.000 0.631 103 A CB -0.704 18.502 19.000 0.344 0.000 0.822 103 A HN 0.208 nan 8.150 nan 0.000 0.447 104 R N -0.100 120.434 120.500 0.056 0.000 2.083 104 R HA -0.186 4.153 4.340 -0.000 0.000 0.237 104 R C 2.053 178.307 176.300 -0.077 0.000 1.137 104 R CA 2.039 58.097 56.100 -0.070 0.000 0.951 104 R CB -0.410 29.854 30.300 -0.059 0.000 0.851 104 R HN 0.738 nan 8.270 nan 0.000 0.434 105 E N -0.146 120.045 120.200 -0.015 0.000 2.077 105 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 105 E C 1.963 178.568 176.600 0.008 0.000 0.989 105 E CA 1.049 57.443 56.400 -0.011 0.000 0.800 105 E CB 0.011 29.712 29.700 0.003 0.000 0.746 105 E HN 0.380 nan 8.360 nan 0.000 0.452 106 E N 0.743 120.985 120.200 0.070 0.000 2.077 106 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 106 E C 2.233 178.915 176.600 0.137 0.000 0.989 106 E CA 0.535 57.030 56.400 0.159 0.000 0.800 106 E CB -0.269 29.621 29.700 0.316 0.000 0.746 106 E HN 0.164 nan 8.360 nan 0.000 0.452 107 L N 0.686 121.825 121.223 -0.140 0.000 2.017 107 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 107 L C 2.200 178.933 176.870 -0.229 0.000 1.073 107 L CA 1.637 56.198 54.840 -0.465 0.000 0.745 107 L CB -0.408 41.057 42.059 -0.990 0.000 0.894 107 L HN 0.032 nan 8.230 nan 0.000 0.432 108 M N -0.753 118.744 119.600 -0.170 0.000 2.175 108 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 108 M C 2.384 178.650 176.300 -0.056 0.000 1.063 108 M CA 1.448 56.677 55.300 -0.119 0.000 1.119 108 M CB -1.192 31.346 32.600 -0.103 0.000 1.377 108 M HN 0.279 nan 8.290 nan 0.000 0.415 109 R N -0.224 120.268 120.500 -0.013 0.000 2.083 109 R HA -0.156 4.183 4.340 -0.000 0.000 0.237 109 R C 2.292 178.627 176.300 0.057 0.000 1.137 109 R CA 1.818 57.937 56.100 0.032 0.000 0.951 109 R CB -0.572 29.763 30.300 0.058 0.000 0.851 109 R HN 0.366 nan 8.270 nan 0.000 0.434 110 M N 0.877 120.528 119.600 0.085 0.000 2.117 110 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 110 M C 1.838 178.060 176.300 -0.129 0.000 1.065 110 M CA 1.673 57.004 55.300 0.053 0.000 1.114 110 M CB 0.037 32.731 32.600 0.157 0.000 1.361 110 M HN 0.120 nan 8.290 nan 0.000 0.408 111 L N 0.087 121.243 121.223 -0.111 0.000 2.376 111 L HA -0.048 4.291 4.340 -0.000 0.000 0.219 111 L C 2.523 179.346 176.870 -0.077 0.000 1.133 111 L CA 0.578 55.346 54.840 -0.120 0.000 0.816 111 L CB -0.840 41.147 42.059 -0.120 0.000 0.933 111 L HN 0.404 nan 8.230 nan 0.000 0.449 112 A N -0.893 121.898 122.820 -0.048 0.000 2.168 112 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 112 A C 0.910 178.486 177.584 -0.013 0.000 1.152 112 A CA 0.516 52.542 52.037 -0.019 0.000 0.716 112 A CB -0.236 18.764 19.000 -0.001 0.000 0.794 112 A HN 0.249 nan 8.150 nan 0.000 0.465 113 E N 0.356 120.533 120.200 -0.039 0.000 2.316 113 E HA 0.077 4.427 4.350 -0.000 0.000 0.275 113 E C -0.426 176.154 176.600 -0.033 0.000 1.029 113 E CA -0.047 56.344 56.400 -0.016 0.000 0.871 113 E CB 0.900 30.578 29.700 -0.037 0.000 1.022 113 E HN 0.350 nan 8.360 nan 0.000 0.418 114 D N 2.286 122.692 120.400 0.009 0.000 2.219 114 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 114 D C 1.213 177.513 176.300 0.001 0.000 0.970 114 D CA 0.983 54.985 54.000 0.003 0.000 0.851 114 D CB 0.309 41.116 40.800 0.011 0.000 0.943 114 D HN 0.475 nan 8.370 nan 0.000 0.488 115 E N -0.507 119.708 120.200 0.024 0.000 2.338 115 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 115 E C 1.189 177.781 176.600 -0.012 0.000 1.007 115 E CA 0.413 56.834 56.400 0.035 0.000 0.849 115 E CB 0.209 29.980 29.700 0.118 0.000 0.774 115 E HN 0.364 nan 8.360 nan 0.000 0.506 116 L N 0.627 121.798 121.223 -0.088 0.000 2.667 116 L HA 0.153 4.493 4.340 -0.000 0.000 0.232 116 L C 2.045 178.877 176.870 -0.064 0.000 1.138 116 L CA -0.168 54.596 54.840 -0.127 0.000 0.921 116 L CB -0.067 41.814 42.059 -0.297 0.000 1.180 116 L HN 0.081 nan 8.230 nan 0.000 0.487 117 R N -0.350 120.129 120.500 -0.036 0.000 2.133 117 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 117 R C 0.419 176.723 176.300 0.007 0.000 1.151 117 R CA 1.866 57.960 56.100 -0.010 0.000 0.971 117 R CB -0.492 29.802 30.300 -0.009 0.000 0.866 117 R HN 0.216 nan 8.270 nan 0.000 0.447 118 D N 0.674 121.076 120.400 0.003 0.000 2.340 118 D HA 0.227 4.867 4.640 -0.000 0.000 0.217 118 D C -0.274 176.039 176.300 0.021 0.000 1.081 118 D CA 0.333 54.340 54.000 0.013 0.000 0.842 118 D CB 0.834 41.636 40.800 0.004 0.000 0.934 118 D HN 0.405 nan 8.370 nan 0.000 0.511 119 A N 0.677 123.510 122.820 0.022 0.000 2.328 119 A HA 0.434 4.753 4.320 -0.000 0.000 0.284 119 A C 0.445 178.079 177.584 0.083 0.000 1.160 119 A CA -0.423 51.636 52.037 0.038 0.000 0.818 119 A CB 0.763 19.770 19.000 0.013 0.000 1.087 119 A HN -0.023 nan 8.150 nan 0.000 0.504 120 V N 2.490 122.472 119.914 0.114 0.000 2.881 120 V HA 0.246 4.366 4.120 -0.000 0.000 0.303 120 V C 0.043 176.316 176.094 0.298 0.000 1.070 120 V CA -0.201 62.237 62.300 0.232 0.000 1.074 120 V CB 1.290 33.210 31.823 0.162 0.000 1.012 120 V HN 0.782 nan 8.190 nan 0.000 0.482 121 L N 5.109 126.569 121.223 0.396 0.000 2.319 121 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 121 L C -0.901 176.053 176.870 0.140 0.000 1.005 121 L CA -0.228 54.750 54.840 0.229 0.000 0.828 121 L CB 1.323 43.461 42.059 0.131 0.000 1.227 121 L HN 0.598 nan 8.230 nan 0.000 0.415 122 L N 6.435 127.689 121.223 0.051 0.000 2.287 122 L HA 0.639 4.979 4.340 -0.000 0.000 0.287 122 L C -1.072 175.672 176.870 -0.210 0.000 1.022 122 L CA -0.209 54.520 54.840 -0.184 0.000 0.814 122 L CB 1.690 43.630 42.059 -0.197 0.000 1.217 122 L HN 0.413 nan 8.230 nan 0.000 0.420 123 V N 6.085 125.903 119.914 -0.160 0.000 2.370 123 V HA 0.360 4.480 4.120 -0.000 0.000 0.279 123 V C -0.447 175.639 176.094 -0.012 0.000 1.029 123 V CA -0.333 61.939 62.300 -0.047 0.000 0.870 123 V CB 0.915 32.739 31.823 0.002 0.000 0.984 123 V HN 0.478 nan 8.190 nan 0.000 0.451 124 F N 3.544 123.506 119.950 0.021 0.000 2.390 124 F HA 0.551 5.077 4.527 -0.000 0.000 0.361 124 F C 0.814 176.605 175.800 -0.014 0.000 1.124 124 F CA -1.352 56.642 58.000 -0.009 0.000 1.149 124 F CB 1.197 40.177 39.000 -0.033 0.000 1.160 124 F HN 0.537 nan 8.300 nan 0.000 0.501 125 A N 4.245 127.176 122.820 0.186 0.000 2.805 125 A HA 0.272 4.592 4.320 -0.000 0.000 0.301 125 A C 0.355 177.963 177.584 0.040 0.000 1.557 125 A CA -0.330 51.758 52.037 0.085 0.000 1.254 125 A CB -0.787 18.244 19.000 0.050 0.000 1.114 125 A HN 0.676 nan 8.150 nan 0.000 0.553 126 N N 1.241 119.955 118.700 0.023 0.000 2.434 126 N HA 0.300 5.040 4.740 -0.000 0.000 0.266 126 N C 0.009 175.500 175.510 -0.031 0.000 1.223 126 N CA -0.100 52.931 53.050 -0.032 0.000 0.972 126 N CB 0.314 38.774 38.487 -0.044 0.000 1.207 126 N HN 0.500 nan 8.380 nan 0.000 0.525 127 K N -0.030 120.340 120.400 -0.050 0.000 3.167 127 K HA -0.180 4.140 4.320 -0.000 0.000 0.272 127 K C 0.026 176.608 176.600 -0.031 0.000 1.137 127 K CA 0.160 56.423 56.287 -0.039 0.000 0.800 127 K CB -1.166 31.318 32.500 -0.027 0.000 1.253 127 K HN 0.584 nan 8.250 nan 0.000 0.497 128 Q N 0.930 120.708 119.800 -0.036 0.000 2.291 128 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 128 Q C 1.694 177.679 176.000 -0.026 0.000 0.970 128 Q CA 1.944 57.731 55.803 -0.027 0.000 0.876 128 Q CB -0.089 28.631 28.738 -0.029 0.000 0.935 128 Q HN 0.669 nan 8.270 nan 0.000 0.455 129 D N -0.328 120.053 120.400 -0.032 0.000 2.263 129 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 129 D C 0.566 176.853 176.300 -0.021 0.000 0.971 129 D CA 0.277 54.260 54.000 -0.028 0.000 0.867 129 D CB -0.129 40.651 40.800 -0.033 0.000 0.929 129 D HN 0.205 nan 8.370 nan 0.000 0.492 130 L N 1.151 122.362 121.223 -0.019 0.000 2.371 130 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 130 L C -2.046 174.818 176.870 -0.011 0.000 1.124 130 L CA -2.019 52.812 54.840 -0.014 0.000 0.816 130 L CB 0.575 42.626 42.059 -0.013 0.000 1.129 130 L HN -0.263 nan 8.230 nan 0.000 0.448 131 P HA -0.080 nan 4.420 nan 0.000 0.264 131 P C 0.262 177.559 177.300 -0.005 0.000 1.183 131 P CA 0.366 63.462 63.100 -0.006 0.000 0.763 131 P CB 0.247 31.944 31.700 -0.005 0.000 0.807 132 N N 0.314 119.011 118.700 -0.004 0.000 2.713 132 N HA -0.263 4.477 4.740 -0.000 0.000 0.251 132 N C -0.251 175.259 175.510 -0.001 0.000 1.117 132 N CA 0.025 53.074 53.050 -0.002 0.000 0.770 132 N CB -0.584 37.902 38.487 -0.001 0.000 1.137 132 N HN 0.600 nan 8.380 nan 0.000 0.566 133 A N 0.877 123.695 122.820 -0.003 0.000 2.565 133 A HA 0.184 4.504 4.320 -0.000 0.000 0.237 133 A C 0.927 178.511 177.584 0.000 0.000 1.053 133 A CA 0.303 52.339 52.037 -0.002 0.000 0.755 133 A CB 0.187 19.183 19.000 -0.006 0.000 0.980 133 A HN 0.405 nan 8.150 nan 0.000 0.506 134 M N 3.311 122.913 119.600 0.003 0.000 2.284 134 M HA -0.015 4.465 4.480 -0.000 0.000 0.351 134 M C 0.775 177.078 176.300 0.004 0.000 1.443 134 M CA -0.064 55.239 55.300 0.005 0.000 1.031 134 M CB -0.239 32.366 32.600 0.008 0.000 1.893 134 M HN 0.908 nan 8.290 nan 0.000 0.456 135 N N 3.159 121.861 118.700 0.003 0.000 2.317 135 N HA 0.252 4.992 4.740 -0.000 0.000 0.245 135 N C 0.729 176.241 175.510 0.003 0.000 1.294 135 N CA 0.057 53.109 53.050 0.002 0.000 0.924 135 N CB 0.257 38.745 38.487 0.002 0.000 1.186 135 N HN 0.650 nan 8.380 nan 0.000 0.495 136 A N -0.103 122.717 122.820 0.000 0.000 1.908 136 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 136 A C 2.206 179.788 177.584 -0.003 0.000 1.181 136 A CA 2.420 54.454 52.037 -0.006 0.000 0.627 136 A CB -1.568 17.420 19.000 -0.021 0.000 0.818 136 A HN 0.901 nan 8.150 nan 0.000 0.445 137 A N -0.407 122.417 122.820 0.006 0.000 1.902 137 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 137 A C 2.053 179.649 177.584 0.020 0.000 1.181 137 A CA 1.929 53.979 52.037 0.023 0.000 0.623 137 A CB -0.555 18.460 19.000 0.025 0.000 0.818 137 A HN 0.699 nan 8.150 nan 0.000 0.443 138 E N -0.444 119.762 120.200 0.011 0.000 2.072 138 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 138 E C 1.835 178.434 176.600 -0.002 0.000 0.985 138 E CA 1.147 57.551 56.400 0.007 0.000 0.801 138 E CB -0.129 29.575 29.700 0.006 0.000 0.750 138 E HN 0.474 nan 8.360 nan 0.000 0.452 139 I N 1.425 121.993 120.570 -0.005 0.000 2.226 139 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 139 I C 2.334 178.419 176.117 -0.053 0.000 1.100 139 I CA 1.419 62.711 61.300 -0.014 0.000 1.374 139 I CB -1.574 36.428 38.000 0.003 0.000 1.057 139 I HN 0.219 nan 8.210 nan 0.000 0.413 140 T N 0.382 114.901 114.554 -0.059 0.000 2.665 140 T HA -0.266 4.083 4.350 -0.000 0.000 0.268 140 T C 1.651 176.288 174.700 -0.104 0.000 1.035 140 T CA 2.186 64.215 62.100 -0.118 0.000 1.151 140 T CB -0.382 68.465 68.868 -0.035 0.000 0.862 140 T HN 0.343 nan 8.240 nan 0.000 0.438 141 D N 0.410 120.796 120.400 -0.023 0.000 2.103 141 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 141 D C 2.217 178.497 176.300 -0.033 0.000 0.978 141 D CA 0.837 54.836 54.000 -0.001 0.000 0.829 141 D CB 0.060 40.873 40.800 0.021 0.000 0.981 141 D HN 0.056 nan 8.370 nan 0.000 0.464 142 K N -0.091 120.289 120.400 -0.033 0.000 2.211 142 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 142 K C 1.834 178.401 176.600 -0.054 0.000 1.050 142 K CA 0.466 56.735 56.287 -0.030 0.000 0.945 142 K CB -0.032 32.461 32.500 -0.012 0.000 0.732 142 K HN 0.350 nan 8.250 nan 0.000 0.451 143 L N -0.164 121.002 121.223 -0.094 0.000 2.592 143 L HA 0.138 4.478 4.340 -0.000 0.000 0.227 143 L C 0.844 177.590 176.870 -0.208 0.000 1.127 143 L CA 0.168 54.918 54.840 -0.149 0.000 0.884 143 L CB -0.222 41.728 42.059 -0.183 0.000 1.065 143 L HN 0.237 nan 8.230 nan 0.000 0.457 144 G N 0.899 109.594 108.800 -0.174 0.000 2.305 144 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.287 144 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.287 144 G C 0.852 175.577 174.900 -0.292 0.000 1.036 144 G CA 0.382 45.381 45.100 -0.168 0.000 0.887 144 G HN 0.359 nan 8.290 nan 0.000 0.505 145 L N -1.015 119.907 121.223 -0.501 0.000 2.131 145 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 145 L C 2.571 178.955 176.870 -0.809 0.000 1.092 145 L CA 1.265 55.507 54.840 -0.997 0.000 0.759 145 L CB -0.425 40.629 42.059 -1.674 0.000 0.903 145 L HN 0.357 nan 8.230 nan 0.000 0.435 146 H N -0.418 118.534 119.070 -0.197 0.000 2.521 146 H HA -0.073 4.483 4.556 -0.000 0.000 0.286 146 H C 2.489 177.838 175.328 0.036 0.000 1.034 146 H CA 1.437 57.550 56.048 0.108 0.000 1.278 146 H CB 0.053 29.887 29.762 0.119 0.000 1.386 146 H HN 0.421 nan 8.280 nan 0.000 0.567 147 S N 0.268 115.981 115.700 0.022 0.000 2.522 147 S HA 0.024 4.493 4.470 -0.000 0.000 0.227 147 S C 1.024 175.606 174.600 -0.031 0.000 0.986 147 S CA -0.208 57.989 58.200 -0.005 0.000 0.929 147 S CB -0.414 62.761 63.200 -0.042 0.000 0.769 147 S HN 0.127 nan 8.310 nan 0.000 0.529 148 L N 2.404 123.581 121.223 -0.075 0.000 2.456 148 L HA 0.342 4.681 4.340 -0.000 0.000 0.272 148 L C 0.739 177.632 176.870 0.038 0.000 1.189 148 L CA -0.124 54.682 54.840 -0.057 0.000 0.846 148 L CB 0.234 42.193 42.059 -0.168 0.000 1.111 148 L HN 0.206 nan 8.230 nan 0.000 0.475 149 R N 1.293 121.782 120.500 -0.019 0.000 2.837 149 R HA 0.344 4.684 4.340 -0.000 0.000 0.271 149 R C -0.281 175.962 176.300 -0.094 0.000 0.993 149 R CA -1.015 54.993 56.100 -0.153 0.000 0.931 149 R CB 1.391 31.476 30.300 -0.358 0.000 1.206 149 R HN 0.674 nan 8.270 nan 0.000 0.474 150 H N -0.491 118.631 119.070 0.086 0.000 2.791 150 H HA -0.193 4.363 4.556 -0.000 0.000 0.302 150 H C -0.184 175.195 175.328 0.085 0.000 1.198 150 H CA 1.084 57.174 56.048 0.069 0.000 1.145 150 H CB -0.826 28.962 29.762 0.043 0.000 1.385 150 H HN 0.436 nan 8.280 nan 0.000 0.409 151 R N 0.585 121.202 120.500 0.195 0.000 2.536 151 R HA 0.234 4.574 4.340 -0.000 0.000 0.269 151 R C -0.993 175.465 176.300 0.264 0.000 1.113 151 R CA -0.513 55.713 56.100 0.211 0.000 0.948 151 R CB 1.542 31.962 30.300 0.199 0.000 1.237 151 R HN 0.184 nan 8.270 nan 0.000 0.441 152 N N 4.889 123.736 118.700 0.246 0.000 2.442 152 N HA 0.202 4.942 4.740 -0.000 0.000 0.265 152 N C -0.900 174.913 175.510 0.505 0.000 1.138 152 N CA -0.053 53.175 53.050 0.298 0.000 0.956 152 N CB 0.689 39.331 38.487 0.257 0.000 1.067 152 N HN 0.391 nan 8.380 nan 0.000 0.474 153 W N 3.050 124.510 121.300 0.267 0.000 2.962 153 W HA 0.534 5.194 4.660 -0.000 0.000 0.341 153 W C -2.070 174.313 176.519 -0.227 0.000 1.155 153 W CA -0.955 56.410 57.345 0.033 0.000 1.165 153 W CB 0.602 30.026 29.460 -0.060 0.000 1.435 153 W HN 0.363 nan 8.180 nan 0.000 0.546 154 Y N 2.655 122.644 120.300 -0.518 0.000 2.441 154 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 154 Y C -1.327 174.377 175.900 -0.327 0.000 1.061 154 Y CA -1.302 56.315 58.100 -0.806 0.000 1.032 154 Y CB 2.019 39.228 38.460 -2.084 0.000 1.266 154 Y HN 0.497 nan 8.280 nan 0.000 0.441 155 I N 5.275 125.612 120.570 -0.388 0.000 2.377 155 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 155 I C -1.351 174.603 176.117 -0.273 0.000 0.987 155 I CA -0.481 60.700 61.300 -0.199 0.000 1.185 155 I CB 1.128 39.096 38.000 -0.055 0.000 1.341 155 I HN 0.728 nan 8.210 nan 0.000 0.455 156 Q N 6.385 126.195 119.800 0.017 0.000 2.292 156 Q HA 0.618 4.958 4.340 -0.000 0.000 0.270 156 Q C -1.232 174.878 176.000 0.183 0.000 1.024 156 Q CA -0.560 55.344 55.803 0.168 0.000 0.768 156 Q CB 1.976 30.969 28.738 0.426 0.000 1.250 156 Q HN 0.755 nan 8.270 nan 0.000 0.447 157 A N 3.193 126.061 122.820 0.079 0.000 2.450 157 A HA 0.607 4.927 4.320 -0.000 0.000 0.255 157 A C -0.071 177.509 177.584 -0.007 0.000 1.096 157 A CA 0.551 52.609 52.037 0.036 0.000 0.778 157 A CB -0.006 18.999 19.000 0.010 0.000 1.031 157 A HN 0.845 nan 8.150 nan 0.000 0.494 158 T N -1.431 113.085 114.554 -0.064 0.000 2.896 158 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 158 T C -0.834 173.778 174.700 -0.146 0.000 1.108 158 T CA -0.674 61.319 62.100 -0.179 0.000 1.004 158 T CB 1.289 69.898 68.868 -0.433 0.000 1.159 158 T HN 1.325 nan 8.240 nan 0.000 0.499 159 C N 2.187 121.388 119.300 -0.165 0.000 2.407 159 C HA 0.801 5.261 4.460 -0.000 0.000 0.328 159 C C 1.695 176.584 174.990 -0.169 0.000 1.137 159 C CA 0.078 59.017 59.018 -0.133 0.000 1.390 159 C CB -0.638 27.045 27.740 -0.095 0.000 1.989 159 C HN 1.176 nan 8.230 nan 0.000 0.432 160 A N 3.715 126.433 122.820 -0.169 0.000 1.972 160 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 160 A C 2.153 179.657 177.584 -0.132 0.000 1.169 160 A CA 2.474 54.404 52.037 -0.179 0.000 0.635 160 A CB -0.680 18.232 19.000 -0.148 0.000 0.810 160 A HN 1.152 nan 8.150 nan 0.000 0.446 161 T N -1.828 112.667 114.554 -0.099 0.000 2.857 161 T HA -0.127 4.222 4.350 -0.000 0.000 0.266 161 T C 2.059 176.711 174.700 -0.080 0.000 1.048 161 T CA 1.813 63.868 62.100 -0.075 0.000 1.139 161 T CB -0.703 68.132 68.868 -0.055 0.000 0.874 161 T HN 0.667 nan 8.240 nan 0.000 0.455 162 S N 0.775 116.421 115.700 -0.091 0.000 2.446 162 S HA 0.387 4.856 4.470 -0.000 0.000 0.225 162 S C 2.131 176.653 174.600 -0.129 0.000 1.016 162 S CA 0.751 58.896 58.200 -0.092 0.000 0.943 162 S CB -0.696 62.457 63.200 -0.079 0.000 0.786 162 S HN 1.301 nan 8.310 nan 0.000 0.508 163 G N 0.954 109.650 108.800 -0.172 0.000 2.194 163 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.236 163 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.236 163 G C -0.488 174.252 174.900 -0.266 0.000 0.987 163 G CA 0.002 44.951 45.100 -0.251 0.000 0.635 163 G HN 0.546 nan 8.290 nan 0.000 0.520 164 D N 0.599 120.887 120.400 -0.187 0.000 2.493 164 D HA 0.431 5.071 4.640 -0.000 0.000 0.240 164 D C 1.488 177.687 176.300 -0.169 0.000 1.142 164 D CA 1.981 55.894 54.000 -0.144 0.000 0.872 164 D CB 0.566 41.311 40.800 -0.093 0.000 1.173 164 D HN 1.297 nan 8.370 nan 0.000 0.467 165 G N 1.630 110.361 108.800 -0.115 0.000 2.268 165 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.240 165 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.240 165 G C 1.261 176.092 174.900 -0.115 0.000 1.010 165 G CA 0.355 45.408 45.100 -0.077 0.000 0.618 165 G HN 0.482 nan 8.290 nan 0.000 0.516 166 L N -0.545 120.513 121.223 -0.276 0.000 1.994 166 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 166 L C 2.603 179.444 176.870 -0.049 0.000 1.071 166 L CA 1.951 56.602 54.840 -0.314 0.000 0.745 166 L CB -0.688 41.118 42.059 -0.421 0.000 0.892 166 L HN 0.445 nan 8.230 nan 0.000 0.431 167 Y N 0.027 120.242 120.300 -0.142 0.000 2.224 167 Y HA -0.292 4.258 4.550 -0.000 0.000 0.289 167 Y C 2.756 178.591 175.900 -0.108 0.000 1.146 167 Y CA 0.886 58.855 58.100 -0.218 0.000 1.182 167 Y CB 0.007 38.454 38.460 -0.022 0.000 0.983 167 Y HN 0.304 nan 8.280 nan 0.000 0.524 168 E N 0.200 120.510 120.200 0.183 0.000 2.106 168 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 168 E C 2.455 179.166 176.600 0.184 0.000 0.984 168 E CA 0.952 57.462 56.400 0.183 0.000 0.806 168 E CB -0.342 29.471 29.700 0.189 0.000 0.750 168 E HN 0.439 nan 8.360 nan 0.000 0.458 169 G N 1.281 110.240 108.800 0.265 0.000 2.446 169 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 169 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 169 G C 1.539 176.516 174.900 0.127 0.000 1.168 169 G CA 0.902 46.181 45.100 0.297 0.000 0.771 169 G HN 0.230 nan 8.290 nan 0.000 0.551 170 L N 0.404 121.605 121.223 -0.037 0.000 2.131 170 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 170 L C 2.503 179.363 176.870 -0.017 0.000 1.092 170 L CA 0.999 55.660 54.840 -0.298 0.000 0.759 170 L CB -0.397 41.154 42.059 -0.848 0.000 0.903 170 L HN 0.116 nan 8.230 nan 0.000 0.435 171 D N -0.599 119.859 120.400 0.097 0.000 2.104 171 D HA -0.244 4.395 4.640 -0.000 0.000 0.194 171 D C 1.716 178.082 176.300 0.109 0.000 0.994 171 D CA 1.253 55.369 54.000 0.194 0.000 0.830 171 D CB -0.249 40.658 40.800 0.179 0.000 0.959 171 D HN 0.416 nan 8.370 nan 0.000 0.452 172 W N 1.622 122.840 121.300 -0.138 0.000 2.355 172 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 172 W C 2.151 178.605 176.519 -0.109 0.000 1.206 172 W CA 1.106 58.291 57.345 -0.267 0.000 1.284 172 W CB -0.491 28.602 29.460 -0.613 0.000 1.145 172 W HN -0.097 nan 8.180 nan 0.000 0.502 173 L N 0.188 121.445 121.223 0.058 0.000 2.042 173 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 173 L C 2.618 179.488 176.870 0.001 0.000 1.076 173 L CA 1.752 56.584 54.840 -0.014 0.000 0.749 173 L CB -1.134 41.054 42.059 0.215 0.000 0.893 173 L HN -0.096 nan 8.230 nan 0.000 0.432 174 S N 0.019 115.814 115.700 0.158 0.000 2.359 174 S HA -0.207 4.262 4.470 -0.000 0.000 0.224 174 S C 1.624 176.193 174.600 -0.051 0.000 1.035 174 S CA 1.880 60.166 58.200 0.144 0.000 1.018 174 S CB -0.623 62.724 63.200 0.246 0.000 0.876 174 S HN 0.513 nan 8.310 nan 0.000 0.448 175 N N 0.773 119.390 118.700 -0.139 0.000 2.149 175 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 175 N C 1.831 177.169 175.510 -0.287 0.000 1.019 175 N CA 0.994 53.922 53.050 -0.205 0.000 0.857 175 N CB -0.112 38.234 38.487 -0.235 0.000 0.997 175 N HN 0.271 nan 8.380 nan 0.000 0.426 176 Q N 0.674 120.197 119.800 -0.462 0.000 2.119 176 Q HA -0.073 4.266 4.340 -0.000 0.000 0.201 176 Q C 2.135 177.990 176.000 -0.241 0.000 0.972 176 Q CA 0.787 56.319 55.803 -0.453 0.000 0.847 176 Q CB -0.493 27.812 28.738 -0.722 0.000 0.903 176 Q HN 0.370 nan 8.270 nan 0.000 0.433 177 L N 0.761 121.876 121.223 -0.180 0.000 2.027 177 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 177 L C 2.226 179.032 176.870 -0.106 0.000 1.074 177 L CA 1.630 56.398 54.840 -0.120 0.000 0.745 177 L CB -0.194 41.799 42.059 -0.109 0.000 0.898 177 L HN 0.021 nan 8.230 nan 0.000 0.433 178 R N -0.600 119.837 120.500 -0.106 0.000 2.148 178 R HA -0.063 4.276 4.340 -0.000 0.000 0.227 178 R C 1.496 177.748 176.300 -0.080 0.000 1.103 178 R CA 1.084 57.133 56.100 -0.084 0.000 0.983 178 R CB -0.379 29.876 30.300 -0.074 0.000 0.874 178 R HN 0.436 nan 8.270 nan 0.000 0.451 179 N N 0.546 119.187 118.700 -0.099 0.000 2.463 179 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 179 N C 0.399 175.868 175.510 -0.068 0.000 1.078 179 N CA 0.548 53.548 53.050 -0.084 0.000 0.902 179 N CB 0.236 38.662 38.487 -0.102 0.000 0.970 179 N HN 0.313 nan 8.380 nan 0.000 0.451 180 Q N 0.000 119.757 119.800 -0.071 0.000 2.315 180 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 180 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 180 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481