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 1ha7_1_N DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.035 176.300 -0.441 0.000 1.140 1 M CA 0.000 55.097 55.300 -0.339 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 F N 0.187 120.150 119.950 0.021 0.000 2.593 2 F HA 0.733 5.260 4.527 -0.000 0.000 0.320 2 F C -0.459 175.364 175.800 0.039 0.000 1.060 2 F CA -0.251 57.768 58.000 0.032 0.000 0.940 2 F CB 1.868 40.884 39.000 0.028 0.000 1.268 2 F HN 0.840 nan 8.300 nan 0.000 0.475 3 D N 0.308 120.877 120.400 0.281 0.000 2.467 3 D HA 0.553 5.193 4.640 -0.000 0.000 0.245 3 D C 0.660 177.027 176.300 0.111 0.000 1.038 3 D CA -0.596 53.509 54.000 0.175 0.000 1.038 3 D CB 1.043 41.959 40.800 0.194 0.000 1.278 3 D HN 0.522 nan 8.370 nan 0.000 0.564 4 A N -0.438 122.365 122.820 -0.029 0.000 1.927 4 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 4 A C 1.795 179.258 177.584 -0.201 0.000 1.185 4 A CA 1.441 53.367 52.037 -0.185 0.000 0.639 4 A CB -1.177 17.591 19.000 -0.386 0.000 0.820 4 A HN 0.546 nan 8.150 nan 0.000 0.451 5 F N 0.590 120.549 119.950 0.014 0.000 2.039 5 F HA -0.128 4.399 4.527 -0.000 0.000 0.294 5 F C 3.031 178.837 175.800 0.010 0.000 1.130 5 F CA 1.917 59.921 58.000 0.007 0.000 1.189 5 F CB -1.288 37.717 39.000 0.009 0.000 0.983 5 F HN 0.329 nan 8.300 nan 0.000 0.471 6 T N -1.642 113.074 114.554 0.270 0.000 2.897 6 T HA -0.212 4.138 4.350 -0.000 0.000 0.271 6 T C 1.854 176.567 174.700 0.021 0.000 1.084 6 T CA 1.406 63.630 62.100 0.207 0.000 1.123 6 T CB -0.310 68.761 68.868 0.337 0.000 0.865 6 T HN -0.003 nan 8.240 nan 0.000 0.496 7 K N 1.371 121.729 120.400 -0.069 0.000 2.025 7 K HA 0.066 4.386 4.320 -0.000 0.000 0.207 7 K C 2.138 178.563 176.600 -0.291 0.000 1.049 7 K CA 1.336 57.390 56.287 -0.388 0.000 0.933 7 K CB -1.006 31.379 32.500 -0.192 0.000 0.714 7 K HN 0.332 nan 8.250 nan 0.000 0.438 8 V N 0.106 119.942 119.914 -0.131 0.000 2.427 8 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 8 V C 2.300 178.353 176.094 -0.069 0.000 1.051 8 V CA 1.459 63.706 62.300 -0.088 0.000 1.048 8 V CB -0.263 31.536 31.823 -0.040 0.000 0.666 8 V HN 0.101 nan 8.190 nan 0.000 0.456 9 V N 0.895 120.787 119.914 -0.035 0.000 2.358 9 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 9 V C 2.786 178.856 176.094 -0.040 0.000 1.047 9 V CA 2.353 64.648 62.300 -0.008 0.000 1.035 9 V CB -0.513 31.338 31.823 0.045 0.000 0.658 9 V HN 0.787 nan 8.190 nan 0.000 0.452 10 S N 1.240 116.872 115.700 -0.113 0.000 2.356 10 S HA -0.310 4.160 4.470 -0.000 0.000 0.223 10 S C 1.978 176.512 174.600 -0.111 0.000 1.032 10 S CA 1.709 59.840 58.200 -0.115 0.000 1.005 10 S CB -0.625 62.400 63.200 -0.292 0.000 0.867 10 S HN 0.808 nan 8.310 nan 0.000 0.449 11 Q N 1.291 120.996 119.800 -0.159 0.000 2.170 11 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 11 Q C 2.324 178.290 176.000 -0.056 0.000 0.976 11 Q CA 1.288 57.030 55.803 -0.102 0.000 0.858 11 Q CB -0.656 28.015 28.738 -0.111 0.000 0.907 11 Q HN 0.691 nan 8.270 nan 0.000 0.433 12 A N 1.749 124.540 122.820 -0.048 0.000 1.929 12 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 12 A C 1.740 179.315 177.584 -0.014 0.000 1.176 12 A CA 1.564 53.586 52.037 -0.025 0.000 0.628 12 A CB -0.595 18.395 19.000 -0.017 0.000 0.816 12 A HN 0.468 nan 8.150 nan 0.000 0.444 13 D N -0.936 119.457 120.400 -0.011 0.000 2.144 13 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 13 D C 1.826 178.128 176.300 0.002 0.000 0.984 13 D CA 1.816 55.817 54.000 0.002 0.000 0.834 13 D CB -0.116 40.692 40.800 0.014 0.000 0.955 13 D HN 0.329 nan 8.370 nan 0.000 0.465 14 T N -0.465 114.086 114.554 -0.004 0.000 2.833 14 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 14 T C 1.725 176.423 174.700 -0.002 0.000 1.054 14 T CA 0.897 62.996 62.100 -0.001 0.000 1.135 14 T CB -0.096 68.767 68.868 -0.007 0.000 0.869 14 T HN 0.213 nan 8.240 nan 0.000 0.466 15 R N 0.217 120.713 120.500 -0.007 0.000 2.317 15 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 15 R C 1.618 177.917 176.300 -0.002 0.000 0.914 15 R CA 0.356 56.452 56.100 -0.005 0.000 1.060 15 R CB 0.184 30.479 30.300 -0.009 0.000 1.015 15 R HN 0.395 nan 8.270 nan 0.000 0.498 16 G N 2.259 111.059 108.800 -0.000 0.000 2.283 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 16 G C -0.405 174.495 174.900 0.001 0.000 1.029 16 G CA 0.603 45.704 45.100 0.002 0.000 0.840 16 G HN 0.438 nan 8.290 nan 0.000 0.505 17 E N -0.944 119.255 120.200 -0.001 0.000 2.299 17 E HA 0.689 5.039 4.350 -0.000 0.000 0.265 17 E C 0.437 177.037 176.600 0.001 0.000 0.911 17 E CA -1.129 55.271 56.400 -0.001 0.000 0.789 17 E CB 1.189 30.888 29.700 -0.002 0.000 1.246 17 E HN 0.279 nan 8.360 nan 0.000 0.427 18 M N 1.406 121.007 119.600 0.002 0.000 2.291 18 M HA 0.297 4.777 4.480 -0.000 0.000 0.324 18 M C -0.074 176.228 176.300 0.003 0.000 1.148 18 M CA -0.586 54.717 55.300 0.004 0.000 1.104 18 M CB 0.588 33.190 32.600 0.004 0.000 1.483 18 M HN 0.255 nan 8.290 nan 0.000 0.467 19 L N 1.131 122.358 121.223 0.006 0.000 2.467 19 L HA 0.113 4.453 4.340 -0.000 0.000 0.270 19 L C 0.810 177.683 176.870 0.005 0.000 1.205 19 L CA -0.291 54.553 54.840 0.006 0.000 0.828 19 L CB 0.477 42.544 42.059 0.014 0.000 1.101 19 L HN 0.848 nan 8.230 nan 0.000 0.479 20 S N -0.623 115.079 115.700 0.002 0.000 2.655 20 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 20 S C 1.183 175.785 174.600 0.005 0.000 1.240 20 S CA -0.136 58.066 58.200 0.002 0.000 0.986 20 S CB 1.301 64.501 63.200 -0.001 0.000 0.985 20 S HN 0.772 nan 8.310 nan 0.000 0.562 21 T N -1.737 112.820 114.554 0.004 0.000 2.867 21 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 21 T C 1.915 176.618 174.700 0.005 0.000 1.057 21 T CA 0.966 63.069 62.100 0.005 0.000 1.136 21 T CB -0.970 67.900 68.868 0.004 0.000 0.874 21 T HN 0.850 nan 8.240 nan 0.000 0.466 22 A N 1.585 124.406 122.820 0.001 0.000 1.898 22 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 22 A C 2.482 180.065 177.584 -0.002 0.000 1.181 22 A CA 1.426 53.463 52.037 -0.001 0.000 0.620 22 A CB -0.791 18.206 19.000 -0.004 0.000 0.819 22 A HN 0.593 nan 8.150 nan 0.000 0.442 23 Q N -0.541 119.258 119.800 -0.001 0.000 2.084 23 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 23 Q C 1.998 178.002 176.000 0.007 0.000 0.978 23 Q CA 1.510 57.312 55.803 -0.003 0.000 0.844 23 Q CB -0.281 28.455 28.738 -0.003 0.000 0.898 23 Q HN 0.740 nan 8.270 nan 0.000 0.426 24 I N 0.829 121.409 120.570 0.017 0.000 2.315 24 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 24 I C 1.518 177.652 176.117 0.029 0.000 1.117 24 I CA 0.857 62.176 61.300 0.032 0.000 1.404 24 I CB -0.245 37.773 38.000 0.030 0.000 1.071 24 I HN 0.171 nan 8.210 nan 0.000 0.419 25 D N 1.279 121.688 120.400 0.016 0.000 2.117 25 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 25 D C 2.285 178.588 176.300 0.005 0.000 0.987 25 D CA 1.529 55.535 54.000 0.012 0.000 0.829 25 D CB -0.139 40.664 40.800 0.005 0.000 0.961 25 D HN 0.324 nan 8.370 nan 0.000 0.460 26 A N 0.949 123.767 122.820 -0.004 0.000 1.908 26 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 26 A C 2.411 179.978 177.584 -0.030 0.000 1.181 26 A CA 1.030 53.056 52.037 -0.019 0.000 0.627 26 A CB -0.786 18.199 19.000 -0.026 0.000 0.818 26 A HN 0.213 nan 8.150 nan 0.000 0.445 27 L N -0.719 120.495 121.223 -0.016 0.000 2.093 27 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 27 L C 2.801 179.687 176.870 0.028 0.000 1.085 27 L CA 1.321 56.148 54.840 -0.022 0.000 0.755 27 L CB -0.422 41.673 42.059 0.061 0.000 0.904 27 L HN 0.325 nan 8.230 nan 0.000 0.435 28 S N -0.532 115.195 115.700 0.046 0.000 2.382 28 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 28 S C 1.913 176.528 174.600 0.025 0.000 1.027 28 S CA 1.183 59.413 58.200 0.050 0.000 0.991 28 S CB -0.151 63.071 63.200 0.037 0.000 0.823 28 S HN 0.467 nan 8.310 nan 0.000 0.469 29 Q N 0.455 120.257 119.800 0.004 0.000 2.123 29 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 29 Q C 2.264 178.253 176.000 -0.018 0.000 0.966 29 Q CA 1.437 57.236 55.803 -0.006 0.000 0.845 29 Q CB -0.412 28.319 28.738 -0.012 0.000 0.907 29 Q HN 0.740 nan 8.270 nan 0.000 0.439 30 M N -1.330 118.245 119.600 -0.041 0.000 2.254 30 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 30 M C 1.794 178.068 176.300 -0.044 0.000 1.066 30 M CA 1.410 56.669 55.300 -0.068 0.000 1.123 30 M CB -0.520 31.995 32.600 -0.141 0.000 1.388 30 M HN -0.145 nan 8.290 nan 0.000 0.425 31 V N 1.443 121.357 119.914 -0.001 0.000 2.343 31 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 31 V C 2.869 178.982 176.094 0.031 0.000 1.051 31 V CA 1.928 64.262 62.300 0.056 0.000 1.036 31 V CB -1.422 30.471 31.823 0.118 0.000 0.654 31 V HN 0.721 nan 8.190 nan 0.000 0.451 32 A N -0.919 121.912 122.820 0.019 0.000 2.121 32 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 32 A C 2.015 179.603 177.584 0.006 0.000 1.154 32 A CA 1.191 53.236 52.037 0.013 0.000 0.679 32 A CB -0.215 18.790 19.000 0.010 0.000 0.795 32 A HN 0.539 nan 8.150 nan 0.000 0.458 33 E N -0.165 120.034 120.200 -0.001 0.000 2.476 33 E HA -0.032 4.318 4.350 -0.000 0.000 0.199 33 E C 2.059 178.657 176.600 -0.004 0.000 1.021 33 E CA 0.777 57.175 56.400 -0.004 0.000 0.907 33 E CB -0.103 29.590 29.700 -0.012 0.000 0.974 33 E HN 0.746 nan 8.360 nan 0.000 0.489 34 S N 1.652 117.349 115.700 -0.005 0.000 2.389 34 S HA -0.308 4.162 4.470 -0.000 0.000 0.231 34 S C 1.706 176.306 174.600 -0.002 0.000 1.052 34 S CA 1.815 60.009 58.200 -0.010 0.000 1.053 34 S CB -0.722 62.477 63.200 0.000 0.000 0.886 34 S HN 0.320 nan 8.310 nan 0.000 0.456 35 N N 1.735 120.440 118.700 0.009 0.000 2.094 35 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 35 N C 1.891 177.415 175.510 0.023 0.000 1.023 35 N CA 1.653 54.714 53.050 0.018 0.000 0.857 35 N CB -0.226 38.272 38.487 0.018 0.000 1.013 35 N HN 0.566 nan 8.380 nan 0.000 0.426 36 K N 0.872 121.284 120.400 0.019 0.000 2.026 36 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 36 K C 2.135 178.756 176.600 0.035 0.000 1.048 36 K CA 0.875 57.177 56.287 0.025 0.000 0.929 36 K CB -0.144 32.367 32.500 0.018 0.000 0.713 36 K HN 0.159 nan 8.250 nan 0.000 0.439 37 R N 1.381 121.898 120.500 0.028 0.000 2.083 37 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 37 R C 2.195 178.533 176.300 0.064 0.000 1.137 37 R CA 1.386 57.510 56.100 0.040 0.000 0.951 37 R CB -0.297 30.005 30.300 0.005 0.000 0.851 37 R HN 0.146 nan 8.270 nan 0.000 0.434 38 L N 0.473 121.727 121.223 0.052 0.000 2.131 38 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 38 L C 2.011 178.940 176.870 0.098 0.000 1.092 38 L CA 1.091 55.986 54.840 0.092 0.000 0.759 38 L CB -0.474 41.628 42.059 0.072 0.000 0.903 38 L HN 0.268 nan 8.230 nan 0.000 0.435 39 D N 0.217 120.659 120.400 0.071 0.000 2.144 39 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 39 D C 2.224 178.569 176.300 0.073 0.000 0.978 39 D CA 1.404 55.443 54.000 0.064 0.000 0.833 39 D CB 0.170 40.998 40.800 0.048 0.000 0.961 39 D HN 0.301 nan 8.370 nan 0.000 0.470 40 A N 0.747 123.616 122.820 0.081 0.000 1.877 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 40 A C 2.566 180.217 177.584 0.111 0.000 1.186 40 A CA 1.267 53.361 52.037 0.094 0.000 0.620 40 A CB -0.783 18.279 19.000 0.103 0.000 0.822 40 A HN 0.134 nan 8.150 nan 0.000 0.443 41 V N 1.044 121.038 119.914 0.132 0.000 2.295 41 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 41 V C 2.463 178.621 176.094 0.106 0.000 1.049 41 V CA 2.245 64.633 62.300 0.147 0.000 1.024 41 V CB -1.050 30.916 31.823 0.237 0.000 0.648 41 V HN 0.804 nan 8.190 nan 0.000 0.447 42 N N -0.025 118.735 118.700 0.100 0.000 2.120 42 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 42 N C 2.127 177.671 175.510 0.056 0.000 1.024 42 N CA 1.339 54.432 53.050 0.072 0.000 0.852 42 N CB 0.006 38.534 38.487 0.068 0.000 1.003 42 N HN 0.430 nan 8.380 nan 0.000 0.424 43 R N 0.290 120.826 120.500 0.060 0.000 2.075 43 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 43 R C 2.358 178.689 176.300 0.052 0.000 1.126 43 R CA 1.046 57.177 56.100 0.050 0.000 0.963 43 R CB -0.142 30.188 30.300 0.050 0.000 0.858 43 R HN 0.341 nan 8.270 nan 0.000 0.435 44 I N -0.036 120.576 120.570 0.069 0.000 2.252 44 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 44 I C 2.061 178.209 176.117 0.050 0.000 1.102 44 I CA 1.229 62.575 61.300 0.077 0.000 1.385 44 I CB -0.446 37.624 38.000 0.117 0.000 1.064 44 I HN 0.155 nan 8.210 nan 0.000 0.414 45 T N 0.282 114.859 114.554 0.039 0.000 2.652 45 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 45 T C 2.011 176.719 174.700 0.013 0.000 1.039 45 T CA 1.902 64.010 62.100 0.013 0.000 1.153 45 T CB -0.229 68.645 68.868 0.010 0.000 0.863 45 T HN 0.261 nan 8.240 nan 0.000 0.428 46 S N 1.566 117.279 115.700 0.021 0.000 2.500 46 S HA -0.023 4.447 4.470 -0.000 0.000 0.239 46 S C 1.207 175.816 174.600 0.015 0.000 0.989 46 S CA 0.742 58.952 58.200 0.017 0.000 0.951 46 S CB -0.249 62.963 63.200 0.021 0.000 0.759 46 S HN 0.518 nan 8.310 nan 0.000 0.523 47 N N 0.146 118.858 118.700 0.019 0.000 2.291 47 N HA 0.425 5.165 4.740 -0.000 0.000 0.244 47 N C 1.077 176.597 175.510 0.017 0.000 1.216 47 N CA 0.311 53.371 53.050 0.017 0.000 0.879 47 N CB 0.392 38.890 38.487 0.019 0.000 1.167 47 N HN 0.232 nan 8.380 nan 0.000 0.515 48 A N 0.111 122.939 122.820 0.014 0.000 1.883 48 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 48 A C 2.212 179.801 177.584 0.009 0.000 1.186 48 A CA 1.830 53.873 52.037 0.011 0.000 0.624 48 A CB -0.662 18.335 19.000 -0.006 0.000 0.822 48 A HN 0.272 nan 8.150 nan 0.000 0.444 49 S N -0.721 114.983 115.700 0.006 0.000 2.368 49 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 49 S C 2.075 176.680 174.600 0.009 0.000 1.030 49 S CA 1.798 60.003 58.200 0.008 0.000 0.999 49 S CB -0.515 62.689 63.200 0.007 0.000 0.844 49 S HN 0.720 nan 8.310 nan 0.000 0.459 50 T N 2.563 117.121 114.554 0.007 0.000 2.737 50 T HA 0.061 4.411 4.350 -0.000 0.000 0.265 50 T C 1.763 176.463 174.700 0.000 0.000 1.038 50 T CA 1.018 63.121 62.100 0.005 0.000 1.144 50 T CB -0.393 68.477 68.868 0.004 0.000 0.866 50 T HN 0.293 nan 8.240 nan 0.000 0.434 51 I N 0.924 121.496 120.570 0.003 0.000 2.163 51 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 51 I C 2.450 178.564 176.117 -0.005 0.000 1.085 51 I CA 1.107 62.407 61.300 -0.001 0.000 1.347 51 I CB -0.477 37.535 38.000 0.019 0.000 1.044 51 I HN 0.109 nan 8.210 nan 0.000 0.408 52 V N 0.787 120.704 119.914 0.005 0.000 2.307 52 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 52 V C 2.641 178.730 176.094 -0.008 0.000 1.045 52 V CA 2.137 64.439 62.300 0.003 0.000 1.024 52 V CB -0.806 31.026 31.823 0.015 0.000 0.651 52 V HN 0.588 nan 8.190 nan 0.000 0.449 53 S N 0.684 116.386 115.700 0.004 0.000 2.356 53 S HA -0.275 4.195 4.470 -0.000 0.000 0.223 53 S C 1.726 176.323 174.600 -0.005 0.000 1.032 53 S CA 2.116 60.324 58.200 0.013 0.000 1.005 53 S CB -1.017 62.196 63.200 0.021 0.000 0.867 53 S HN 0.716 nan 8.310 nan 0.000 0.449 54 N N 2.193 120.884 118.700 -0.015 0.000 2.084 54 N HA 0.009 4.749 4.740 -0.000 0.000 0.190 54 N C 2.121 177.595 175.510 -0.060 0.000 1.030 54 N CA 1.003 54.036 53.050 -0.027 0.000 0.849 54 N CB -0.436 38.036 38.487 -0.025 0.000 1.012 54 N HN 0.585 nan 8.380 nan 0.000 0.423 55 A N 1.264 124.040 122.820 -0.073 0.000 1.902 55 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 55 A C 2.322 179.787 177.584 -0.198 0.000 1.181 55 A CA 1.740 53.710 52.037 -0.113 0.000 0.623 55 A CB -0.771 18.174 19.000 -0.091 0.000 0.818 55 A HN 0.365 nan 8.150 nan 0.000 0.443 56 A N -0.327 122.369 122.820 -0.206 0.000 1.898 56 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 56 A C 2.243 179.536 177.584 -0.486 0.000 1.181 56 A CA 1.704 53.484 52.037 -0.428 0.000 0.620 56 A CB -0.485 18.420 19.000 -0.158 0.000 0.819 56 A HN 0.561 nan 8.150 nan 0.000 0.442 57 R N -0.412 120.016 120.500 -0.120 0.000 2.081 57 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 57 R C 2.455 178.731 176.300 -0.040 0.000 1.131 57 R CA 1.826 57.938 56.100 0.020 0.000 0.960 57 R CB -0.346 29.982 30.300 0.046 0.000 0.856 57 R HN 0.494 nan 8.270 nan 0.000 0.436 58 S N 0.312 115.953 115.700 -0.098 0.000 2.356 58 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 58 S C 1.907 176.435 174.600 -0.119 0.000 1.032 58 S CA 1.225 59.375 58.200 -0.083 0.000 1.005 58 S CB -0.347 62.802 63.200 -0.084 0.000 0.867 58 S HN 0.378 nan 8.310 nan 0.000 0.449 59 L N 0.997 122.071 121.223 -0.248 0.000 1.990 59 L HA -0.012 4.328 4.340 -0.000 0.000 0.213 59 L C 1.901 178.670 176.870 -0.169 0.000 1.072 59 L CA 2.135 56.805 54.840 -0.283 0.000 0.755 59 L CB -1.220 40.544 42.059 -0.492 0.000 0.889 59 L HN 0.358 nan 8.230 nan 0.000 0.432 60 F N 0.097 120.045 119.950 -0.002 0.000 2.269 60 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 60 F C 2.510 178.310 175.800 0.000 0.000 1.082 60 F CA 0.730 58.731 58.000 0.001 0.000 1.360 60 F CB -1.684 37.321 39.000 0.007 0.000 1.041 60 F HN 0.232 nan 8.300 nan 0.000 0.512 61 A N -0.141 122.761 122.820 0.136 0.000 1.929 61 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 61 A C 2.156 179.771 177.584 0.051 0.000 1.176 61 A CA 1.363 53.449 52.037 0.080 0.000 0.628 61 A CB -0.566 18.461 19.000 0.045 0.000 0.816 61 A HN 0.383 nan 8.150 nan 0.000 0.444 62 E N -0.588 119.629 120.200 0.028 0.000 2.216 62 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 62 E C 0.223 176.839 176.600 0.028 0.000 0.988 62 E CA 0.548 56.957 56.400 0.015 0.000 0.834 62 E CB 0.086 29.781 29.700 -0.009 0.000 0.772 62 E HN 0.635 nan 8.360 nan 0.000 0.479 63 Q N 0.556 120.388 119.800 0.054 0.000 3.122 63 Q HA 0.132 4.472 4.340 -0.000 0.000 0.282 63 Q C -2.118 173.944 176.000 0.104 0.000 0.947 63 Q CA -1.340 54.502 55.803 0.065 0.000 0.812 63 Q CB 1.330 30.102 28.738 0.056 0.000 1.333 63 Q HN 0.093 nan 8.270 nan 0.000 0.430 64 P HA -0.259 nan 4.420 nan 0.000 0.223 64 P C 1.185 178.508 177.300 0.038 0.000 1.144 64 P CA 1.225 64.364 63.100 0.066 0.000 0.783 64 P CB 0.343 32.066 31.700 0.038 0.000 0.771 65 Q N 0.299 120.120 119.800 0.035 0.000 2.224 65 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 65 Q C 2.123 178.135 176.000 0.020 0.000 0.970 65 Q CA 1.078 56.889 55.803 0.013 0.000 0.865 65 Q CB -1.334 27.411 28.738 0.011 0.000 0.922 65 Q HN 0.305 nan 8.270 nan 0.000 0.445 66 L N 1.023 122.282 121.223 0.061 0.000 2.083 66 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 66 L C 2.559 179.432 176.870 0.004 0.000 1.083 66 L CA 1.445 56.329 54.840 0.073 0.000 0.752 66 L CB -0.497 41.682 42.059 0.200 0.000 0.899 66 L HN 0.295 nan 8.230 nan 0.000 0.433 67 I N -3.165 117.375 120.570 -0.049 0.000 3.860 67 I HA 0.271 4.441 4.170 -0.000 0.000 0.319 67 I C 1.209 177.315 176.117 -0.018 0.000 1.279 67 I CA -0.358 60.882 61.300 -0.100 0.000 1.220 67 I CB -0.244 37.612 38.000 -0.239 0.000 1.027 67 I HN -0.031 nan 8.210 nan 0.000 0.428 68 A N 2.448 125.233 122.820 -0.058 0.000 2.407 68 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 68 A C -2.302 175.084 177.584 -0.331 0.000 1.082 68 A CA -1.045 50.909 52.037 -0.139 0.000 0.785 68 A CB -0.674 18.264 19.000 -0.104 0.000 1.020 68 A HN 0.111 nan 8.150 nan 0.000 0.489 69 P HA 0.189 nan 4.420 nan 0.000 0.261 69 P C 1.101 178.066 177.300 -0.559 0.000 1.173 69 P CA 2.113 64.475 63.100 -1.231 0.000 0.760 69 P CB 0.523 31.739 31.700 -0.806 0.000 0.783 70 G N 1.905 110.478 108.800 -0.378 0.000 2.317 70 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.227 70 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.227 70 G C 0.757 175.658 174.900 0.001 0.000 1.042 70 G CA -0.107 44.942 45.100 -0.084 0.000 0.623 70 G HN 0.877 nan 8.290 nan 0.000 0.509 76 Y N 2.610 122.852 120.300 -0.098 0.000 2.304 76 Y HA 0.474 5.024 4.550 -0.000 0.000 0.327 76 Y C 0.695 176.555 175.900 -0.067 0.000 1.209 76 Y CA 1.187 59.229 58.100 -0.096 0.000 1.299 76 Y CB 0.687 39.105 38.460 -0.070 0.000 1.249 76 Y HN 1.362 nan 8.280 nan 0.000 0.519 77 T N 1.079 115.026 114.554 -1.012 0.000 0.541 77 T HA -0.164 4.186 4.350 -0.000 0.000 0.774 77 T C 0.407 174.896 174.700 -0.350 0.000 0.992 77 T CA -0.009 61.638 62.100 -0.755 0.000 4.077 77 T CB -1.666 66.902 68.868 -0.500 0.000 2.303 77 T HN 0.781 nan 8.240 nan 0.000 0.398 78 S N 1.302 116.851 115.700 -0.253 0.000 2.370 78 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 78 S C 2.073 176.611 174.600 -0.103 0.000 1.033 78 S CA 1.321 59.434 58.200 -0.146 0.000 1.011 78 S CB -0.369 62.766 63.200 -0.108 0.000 0.852 78 S HN 0.722 nan 8.310 nan 0.000 0.457 79 R N 1.082 121.523 120.500 -0.099 0.000 2.073 79 R HA -0.002 4.338 4.340 -0.000 0.000 0.234 79 R C 2.454 178.729 176.300 -0.042 0.000 1.134 79 R CA 1.200 57.265 56.100 -0.057 0.000 0.952 79 R CB -0.198 30.072 30.300 -0.050 0.000 0.850 79 R HN 0.352 nan 8.270 nan 0.000 0.433 80 R N -0.180 120.284 120.500 -0.061 0.000 2.075 80 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 80 R C 2.288 178.577 176.300 -0.018 0.000 1.126 80 R CA 1.516 57.599 56.100 -0.028 0.000 0.963 80 R CB -0.380 29.901 30.300 -0.030 0.000 0.858 80 R HN 0.154 nan 8.270 nan 0.000 0.435 81 M N 1.060 120.625 119.600 -0.059 0.000 2.080 81 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 81 M C 2.109 178.420 176.300 0.018 0.000 1.068 81 M CA 1.867 57.141 55.300 -0.043 0.000 1.109 81 M CB -0.494 32.040 32.600 -0.110 0.000 1.342 81 M HN 0.109 nan 8.290 nan 0.000 0.405 82 A N -0.167 122.653 122.820 -0.000 0.000 1.877 82 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 82 A C 2.426 180.033 177.584 0.038 0.000 1.186 82 A CA 2.364 54.412 52.037 0.018 0.000 0.620 82 A CB -1.553 17.448 19.000 0.002 0.000 0.822 82 A HN 0.699 nan 8.150 nan 0.000 0.443 83 A N -1.098 121.743 122.820 0.036 0.000 1.902 83 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 83 A C 2.429 180.061 177.584 0.079 0.000 1.181 83 A CA 1.792 53.862 52.037 0.055 0.000 0.623 83 A CB -1.447 17.586 19.000 0.054 0.000 0.818 83 A HN 0.873 nan 8.150 nan 0.000 0.443 84 C N -0.465 118.887 119.300 0.086 0.000 2.429 84 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 84 C C 2.623 177.682 174.990 0.115 0.000 1.262 84 C CA 1.171 60.256 59.018 0.112 0.000 1.733 84 C CB -1.586 26.251 27.740 0.163 0.000 2.010 84 C HN 0.580 nan 8.230 nan 0.000 0.483 85 L N 0.550 121.844 121.223 0.117 0.000 2.046 85 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 85 L C 3.033 179.945 176.870 0.070 0.000 1.077 85 L CA 1.866 56.764 54.840 0.097 0.000 0.747 85 L CB -0.882 41.232 42.059 0.092 0.000 0.896 85 L HN 0.394 nan 8.230 nan 0.000 0.432 86 R N 0.377 120.917 120.500 0.066 0.000 2.091 86 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 86 R C 1.811 178.153 176.300 0.071 0.000 1.136 86 R CA 2.109 58.244 56.100 0.058 0.000 0.959 86 R CB -0.209 30.123 30.300 0.054 0.000 0.856 86 R HN 0.313 nan 8.270 nan 0.000 0.437 87 D N 0.138 120.595 120.400 0.095 0.000 2.117 87 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 87 D C 2.003 178.365 176.300 0.103 0.000 0.987 87 D CA 1.199 55.272 54.000 0.122 0.000 0.829 87 D CB -0.110 40.794 40.800 0.173 0.000 0.961 87 D HN 0.179 nan 8.370 nan 0.000 0.460 88 M N 0.343 119.991 119.600 0.080 0.000 2.082 88 M HA -0.177 4.303 4.480 -0.000 0.000 0.258 88 M C 2.242 178.576 176.300 0.058 0.000 1.071 88 M CA 1.368 56.706 55.300 0.063 0.000 1.103 88 M CB -1.152 31.470 32.600 0.037 0.000 1.307 88 M HN 0.143 nan 8.290 nan 0.000 0.409 89 E N 0.467 120.693 120.200 0.042 0.000 2.085 89 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 89 E C 2.009 178.607 176.600 -0.004 0.000 0.994 89 E CA 1.366 57.775 56.400 0.015 0.000 0.801 89 E CB -0.107 29.598 29.700 0.008 0.000 0.743 89 E HN 0.495 nan 8.360 nan 0.000 0.453 90 I N 0.630 121.220 120.570 0.033 0.000 2.179 90 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 90 I C 2.391 178.575 176.117 0.111 0.000 1.088 90 I CA 1.086 62.425 61.300 0.064 0.000 1.357 90 I CB -0.195 37.885 38.000 0.132 0.000 1.051 90 I HN 0.224 nan 8.210 nan 0.000 0.409 91 I N 0.046 120.683 120.570 0.111 0.000 2.286 91 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 91 I C 2.477 178.610 176.117 0.026 0.000 1.115 91 I CA 1.056 62.419 61.300 0.105 0.000 1.392 91 I CB -0.271 37.793 38.000 0.106 0.000 1.065 91 I HN 0.249 nan 8.210 nan 0.000 0.418 92 L N 1.121 122.354 121.223 0.017 0.000 2.083 92 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 92 L C 2.619 179.394 176.870 -0.158 0.000 1.083 92 L CA 1.716 56.549 54.840 -0.011 0.000 0.752 92 L CB -0.632 41.461 42.059 0.057 0.000 0.899 92 L HN 0.096 nan 8.230 nan 0.000 0.433 93 R N -1.889 118.463 120.500 -0.248 0.000 2.070 93 R HA -0.227 4.113 4.340 -0.000 0.000 0.233 93 R C 2.294 178.062 176.300 -0.887 0.000 1.137 93 R CA 2.035 57.798 56.100 -0.562 0.000 0.945 93 R CB -0.609 29.315 30.300 -0.628 0.000 0.845 93 R HN 0.387 nan 8.270 nan 0.000 0.430 94 Y N 0.009 119.988 120.300 -0.535 0.000 2.274 94 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 94 Y C 2.260 178.001 175.900 -0.264 0.000 1.145 94 Y CA 1.217 59.093 58.100 -0.373 0.000 1.203 94 Y CB -0.176 38.200 38.460 -0.140 0.000 0.984 94 Y HN -0.081 nan 8.280 nan 0.000 0.533 95 V N -0.333 119.477 119.914 -0.173 0.000 2.343 95 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 95 V C 2.412 178.379 176.094 -0.211 0.000 1.051 95 V CA 2.390 64.518 62.300 -0.286 0.000 1.036 95 V CB -1.237 30.216 31.823 -0.617 0.000 0.654 95 V HN 0.623 nan 8.190 nan 0.000 0.451 96 T N -2.715 111.726 114.554 -0.187 0.000 2.915 96 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 96 T C 1.847 176.591 174.700 0.074 0.000 1.071 96 T CA 1.299 63.367 62.100 -0.054 0.000 1.132 96 T CB -0.479 68.347 68.868 -0.071 0.000 0.878 96 T HN 0.380 nan 8.240 nan 0.000 0.479 97 Y N 2.278 122.525 120.300 -0.088 0.000 2.145 97 Y HA 0.222 4.772 4.550 0.000 0.000 0.286 97 Y C 3.106 178.992 175.900 -0.022 0.000 1.145 97 Y CA -0.011 58.051 58.100 -0.064 0.000 1.148 97 Y CB -1.454 36.954 38.460 -0.086 0.000 0.981 97 Y HN 0.352 nan 8.280 nan 0.000 0.507 98 A N -0.338 122.477 122.820 -0.008 0.000 1.902 98 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 98 A C 2.523 179.963 177.584 -0.240 0.000 1.181 98 A CA 1.971 53.797 52.037 -0.351 0.000 0.623 98 A CB -1.191 17.220 19.000 -0.982 0.000 0.818 98 A HN 0.236 nan 8.150 nan 0.000 0.443 99 V N -1.266 118.640 119.914 -0.013 0.000 2.343 99 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 99 V C 2.268 178.493 176.094 0.218 0.000 1.051 99 V CA 2.193 64.640 62.300 0.246 0.000 1.036 99 V CB -0.927 31.039 31.823 0.238 0.000 0.654 99 V HN 0.650 nan 8.190 nan 0.000 0.451 100 F N 1.399 121.389 119.950 0.067 0.000 2.084 100 F HA -0.089 4.438 4.527 -0.000 0.000 0.296 100 F C 2.280 178.114 175.800 0.056 0.000 1.111 100 F CA 1.622 59.662 58.000 0.067 0.000 1.224 100 F CB -0.429 38.615 39.000 0.073 0.000 0.991 100 F HN 0.063 nan 8.300 nan 0.000 0.471 101 A N -0.107 122.875 122.820 0.269 0.000 2.014 101 A HA 0.199 4.519 4.320 -0.000 0.000 0.218 101 A C 1.897 179.503 177.584 0.036 0.000 1.163 101 A CA 1.102 53.221 52.037 0.138 0.000 0.652 101 A CB -1.514 17.583 19.000 0.162 0.000 0.808 101 A HN 1.135 nan 8.150 nan 0.000 0.449 102 G N -1.138 107.695 108.800 0.056 0.000 2.160 102 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 102 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 102 G C -0.273 174.694 174.900 0.113 0.000 1.022 102 G CA 0.591 45.739 45.100 0.081 0.000 0.741 102 G HN 0.822 nan 8.290 nan 0.000 0.508 103 D N -2.025 118.422 120.400 0.078 0.000 2.886 103 D HA 0.664 5.304 4.640 -0.000 0.000 0.216 103 D C 0.738 176.997 176.300 -0.070 0.000 1.256 103 D CA 0.417 54.469 54.000 0.086 0.000 0.844 103 D CB 0.749 41.616 40.800 0.112 0.000 1.669 103 D HN 0.524 nan 8.370 nan 0.000 0.513 104 A N 1.834 124.660 122.820 0.009 0.000 2.208 104 A HA 0.045 4.365 4.320 -0.000 0.000 0.209 104 A C 1.946 179.517 177.584 -0.022 0.000 1.161 104 A CA 1.208 53.185 52.037 -0.100 0.000 0.782 104 A CB -0.596 18.494 19.000 0.150 0.000 0.816 104 A HN 0.571 nan 8.150 nan 0.000 0.477 105 S N -0.191 115.537 115.700 0.048 0.000 2.374 105 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 105 S C 1.803 176.406 174.600 0.006 0.000 1.037 105 S CA 1.558 59.793 58.200 0.059 0.000 1.024 105 S CB -1.144 62.140 63.200 0.139 0.000 0.861 105 S HN 0.565 nan 8.310 nan 0.000 0.456 106 V N 1.271 121.191 119.914 0.011 0.000 2.407 106 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 106 V C 2.331 178.453 176.094 0.046 0.000 1.055 106 V CA 1.912 64.239 62.300 0.046 0.000 1.049 106 V CB -0.502 31.386 31.823 0.108 0.000 0.662 106 V HN 0.573 nan 8.190 nan 0.000 0.455 107 L N 0.034 121.265 121.223 0.012 0.000 2.056 107 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 107 L C 2.435 179.239 176.870 -0.111 0.000 1.078 107 L CA 2.028 56.843 54.840 -0.041 0.000 0.749 107 L CB -0.893 41.125 42.059 -0.067 0.000 0.901 107 L HN 0.289 nan 8.230 nan 0.000 0.433 108 E N 0.004 120.167 120.200 -0.062 0.000 2.046 108 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 108 E C 1.879 178.431 176.600 -0.081 0.000 0.982 108 E CA 1.409 57.778 56.400 -0.053 0.000 0.800 108 E CB -0.253 29.443 29.700 -0.006 0.000 0.756 108 E HN 0.569 nan 8.360 nan 0.000 0.449 109 D N 0.125 120.480 120.400 -0.075 0.000 2.144 109 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 109 D C 1.690 177.915 176.300 -0.125 0.000 0.978 109 D CA 0.944 54.894 54.000 -0.084 0.000 0.833 109 D CB -0.043 40.714 40.800 -0.072 0.000 0.961 109 D HN 0.092 nan 8.370 nan 0.000 0.470 110 R N -1.266 119.118 120.500 -0.194 0.000 2.404 110 R HA 0.263 4.603 4.340 -0.000 0.000 0.237 110 R C 1.399 177.390 176.300 -0.515 0.000 0.907 110 R CA -0.008 55.924 56.100 -0.280 0.000 1.063 110 R CB 0.569 30.758 30.300 -0.184 0.000 1.134 110 R HN 0.169 nan 8.270 nan 0.000 0.529 111 C N -0.560 118.412 119.300 -0.547 0.000 2.485 111 C HA 0.298 4.758 4.460 -0.000 0.000 0.445 111 C C 1.901 176.734 174.990 -0.262 0.000 1.404 111 C CA -0.156 58.539 59.018 -0.539 0.000 2.577 111 C CB -0.332 26.960 27.740 -0.747 0.000 2.780 111 C HN 0.345 nan 8.230 nan 0.000 0.574 112 L N 1.737 122.848 121.223 -0.188 0.000 2.313 112 L HA 0.093 4.433 4.340 -0.000 0.000 0.214 112 L C 0.634 177.445 176.870 -0.099 0.000 1.119 112 L CA 0.493 55.268 54.840 -0.107 0.000 0.809 112 L CB -0.811 41.214 42.059 -0.057 0.000 0.933 112 L HN 0.428 nan 8.230 nan 0.000 0.449 113 N N 1.102 119.737 118.700 -0.108 0.000 2.429 113 N HA 0.152 4.892 4.740 -0.000 0.000 0.271 113 N C 1.011 176.463 175.510 -0.096 0.000 1.272 113 N CA 1.076 54.075 53.050 -0.086 0.000 0.921 113 N CB 0.478 38.917 38.487 -0.081 0.000 1.128 113 N HN 0.305 nan 8.380 nan 0.000 0.481 114 G N 2.664 111.416 108.800 -0.081 0.000 2.148 114 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 114 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 114 G C 0.675 175.493 174.900 -0.137 0.000 0.981 114 G CA 0.417 45.464 45.100 -0.088 0.000 0.670 114 G HN 0.572 nan 8.290 nan 0.000 0.528 115 L N 0.721 121.843 121.223 -0.169 0.000 2.072 115 L HA 0.265 4.605 4.340 -0.000 0.000 0.205 115 L C 2.748 179.426 176.870 -0.319 0.000 1.079 115 L CA 2.712 57.366 54.840 -0.309 0.000 0.752 115 L CB -0.575 41.322 42.059 -0.271 0.000 0.906 115 L HN 0.428 nan 8.230 nan 0.000 0.436 116 R N -0.388 120.044 120.500 -0.112 0.000 2.096 116 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 116 R C 1.961 178.259 176.300 -0.003 0.000 1.139 116 R CA 2.062 58.165 56.100 0.004 0.000 0.952 116 R CB -0.201 30.117 30.300 0.030 0.000 0.854 116 R HN 0.348 nan 8.270 nan 0.000 0.436 117 E N -0.237 119.940 120.200 -0.038 0.000 2.153 117 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 117 E C 1.925 178.503 176.600 -0.036 0.000 0.988 117 E CA 1.840 58.226 56.400 -0.023 0.000 0.811 117 E CB -0.264 29.418 29.700 -0.030 0.000 0.746 117 E HN 0.382 nan 8.360 nan 0.000 0.466 118 T N 0.146 114.630 114.554 -0.116 0.000 2.708 118 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 118 T C 1.246 175.926 174.700 -0.033 0.000 1.037 118 T CA 1.208 63.226 62.100 -0.136 0.000 1.146 118 T CB -0.391 68.304 68.868 -0.288 0.000 0.865 118 T HN 0.159 nan 8.240 nan 0.000 0.435 119 Y N 1.238 121.545 120.300 0.011 0.000 2.293 119 Y HA 0.118 4.668 4.550 0.000 0.000 0.291 119 Y C 2.183 178.093 175.900 0.016 0.000 1.137 119 Y CA -0.221 57.889 58.100 0.016 0.000 1.202 119 Y CB -0.924 37.547 38.460 0.019 0.000 0.990 119 Y HN 0.169 nan 8.280 nan 0.000 0.537 120 L N -1.047 120.273 121.223 0.161 0.000 2.083 120 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 120 L C 2.583 179.495 176.870 0.071 0.000 1.083 120 L CA 1.169 56.066 54.840 0.096 0.000 0.752 120 L CB -0.712 41.385 42.059 0.063 0.000 0.899 120 L HN 0.194 nan 8.230 nan 0.000 0.433 121 A N -0.168 122.688 122.820 0.059 0.000 1.929 121 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 121 A C 2.180 179.797 177.584 0.055 0.000 1.176 121 A CA 1.109 53.172 52.037 0.043 0.000 0.628 121 A CB -0.473 18.542 19.000 0.024 0.000 0.816 121 A HN 0.356 nan 8.150 nan 0.000 0.444 122 L N -1.600 119.672 121.223 0.083 0.000 2.240 122 L HA 0.134 4.473 4.340 -0.000 0.000 0.211 122 L C 1.772 178.690 176.870 0.079 0.000 1.106 122 L CA 0.800 55.694 54.840 0.089 0.000 0.793 122 L CB -0.264 41.877 42.059 0.137 0.000 0.927 122 L HN 0.590 nan 8.230 nan 0.000 0.446 123 G N -0.142 108.709 108.800 0.085 0.000 2.131 123 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.223 123 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.223 123 G C 0.205 175.134 174.900 0.049 0.000 0.990 123 G CA 0.036 45.172 45.100 0.060 0.000 0.671 123 G HN 0.216 nan 8.290 nan 0.000 0.521 124 T N 3.288 117.882 114.554 0.067 0.000 2.780 124 T HA 0.501 4.851 4.350 -0.000 0.000 0.294 124 T C -1.844 172.808 174.700 -0.078 0.000 0.949 124 T CA -0.567 61.515 62.100 -0.029 0.000 1.074 124 T CB 1.872 70.678 68.868 -0.103 0.000 0.910 124 T HN 0.197 nan 8.240 nan 0.000 0.501 125 P HA 0.147 nan 4.420 nan 0.000 0.271 125 P C 1.165 178.384 177.300 -0.135 0.000 1.380 125 P CA -0.159 62.899 63.100 -0.071 0.000 0.992 125 P CB 0.420 32.096 31.700 -0.040 0.000 1.230 126 G N 4.105 112.855 108.800 -0.083 0.000 2.469 126 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 126 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 126 G C 1.625 176.509 174.900 -0.026 0.000 1.150 126 G CA 1.125 46.198 45.100 -0.045 0.000 0.763 126 G HN 0.536 nan 8.290 nan 0.000 0.561 127 S N 0.157 115.852 115.700 -0.008 0.000 2.419 127 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 127 S C 2.363 176.951 174.600 -0.019 0.000 1.016 127 S CA 1.719 59.919 58.200 -0.001 0.000 0.974 127 S CB -0.283 62.920 63.200 0.005 0.000 0.786 127 S HN 0.221 nan 8.310 nan 0.000 0.492 128 S N 0.989 116.663 115.700 -0.043 0.000 2.414 128 S HA 0.079 4.549 4.470 -0.000 0.000 0.227 128 S C 1.887 176.448 174.600 -0.066 0.000 1.022 128 S CA 0.886 59.058 58.200 -0.046 0.000 0.958 128 S CB -0.378 62.800 63.200 -0.037 0.000 0.797 128 S HN 0.438 nan 8.310 nan 0.000 0.493 129 V N 2.145 121.996 119.914 -0.105 0.000 2.343 129 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 129 V C 2.660 178.744 176.094 -0.016 0.000 1.051 129 V CA 1.697 63.938 62.300 -0.097 0.000 1.036 129 V CB -1.181 30.535 31.823 -0.178 0.000 0.654 129 V HN 0.525 nan 8.190 nan 0.000 0.451 130 A N -0.159 122.665 122.820 0.007 0.000 1.940 130 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 130 A C 2.382 179.975 177.584 0.015 0.000 1.176 130 A CA 2.207 54.265 52.037 0.035 0.000 0.631 130 A CB -0.702 18.321 19.000 0.038 0.000 0.814 130 A HN 0.359 nan 8.150 nan 0.000 0.446 131 V N -0.199 119.707 119.914 -0.013 0.000 2.427 131 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 131 V C 2.796 178.859 176.094 -0.051 0.000 1.051 131 V CA 1.826 64.108 62.300 -0.031 0.000 1.048 131 V CB -1.437 30.361 31.823 -0.041 0.000 0.666 131 V HN 0.618 nan 8.190 nan 0.000 0.456 132 G N -0.002 108.761 108.800 -0.061 0.000 2.421 132 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 132 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 132 G C 1.676 176.556 174.900 -0.033 0.000 1.171 132 G CA 1.267 46.317 45.100 -0.083 0.000 0.775 132 G HN 0.379 nan 8.290 nan 0.000 0.543 133 V N 1.643 121.571 119.914 0.024 0.000 2.332 133 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 133 V C 3.148 179.263 176.094 0.035 0.000 1.055 133 V CA 1.993 64.353 62.300 0.100 0.000 1.038 133 V CB -1.102 30.820 31.823 0.166 0.000 0.651 133 V HN 0.450 nan 8.190 nan 0.000 0.450 134 G N -0.284 108.513 108.800 -0.004 0.000 2.442 134 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 134 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 134 G C 1.665 176.488 174.900 -0.127 0.000 1.141 134 G CA 0.822 45.886 45.100 -0.059 0.000 0.763 134 G HN 0.494 nan 8.290 nan 0.000 0.554 135 K N -0.380 119.956 120.400 -0.108 0.000 2.103 135 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 135 K C 2.643 179.150 176.600 -0.156 0.000 1.052 135 K CA 0.873 57.087 56.287 -0.121 0.000 0.945 135 K CB -0.206 32.230 32.500 -0.106 0.000 0.722 135 K HN 0.289 nan 8.250 nan 0.000 0.443 136 M N 1.008 120.518 119.600 -0.150 0.000 2.159 136 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 136 M C 2.367 178.407 176.300 -0.433 0.000 1.063 136 M CA 1.500 56.704 55.300 -0.160 0.000 1.110 136 M CB -0.310 32.295 32.600 0.008 0.000 1.374 136 M HN 0.081 nan 8.290 nan 0.000 0.411 137 K N 0.889 120.834 120.400 -0.759 0.000 2.009 137 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 137 K C 1.860 178.128 176.600 -0.553 0.000 1.049 137 K CA 1.959 57.513 56.287 -1.223 0.000 0.929 137 K CB -0.167 31.782 32.500 -0.918 0.000 0.714 137 K HN 0.325 nan 8.250 nan 0.000 0.440 138 E N -0.295 119.712 120.200 -0.321 0.000 2.085 138 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 138 E C 1.786 178.297 176.600 -0.149 0.000 0.994 138 E CA 1.172 57.460 56.400 -0.187 0.000 0.801 138 E CB -0.144 29.478 29.700 -0.130 0.000 0.743 138 E HN 0.468 nan 8.360 nan 0.000 0.453 139 A N 1.104 123.835 122.820 -0.149 0.000 1.873 139 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 139 A C 2.404 179.941 177.584 -0.078 0.000 1.186 139 A CA 1.679 53.660 52.037 -0.094 0.000 0.616 139 A CB -0.803 18.151 19.000 -0.077 0.000 0.823 139 A HN 0.409 nan 8.150 nan 0.000 0.442 140 A N -0.156 122.597 122.820 -0.113 0.000 1.883 140 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 140 A C 2.189 179.767 177.584 -0.010 0.000 1.186 140 A CA 1.613 53.631 52.037 -0.032 0.000 0.624 140 A CB -0.659 18.348 19.000 0.012 0.000 0.822 140 A HN 0.477 nan 8.150 nan 0.000 0.444 141 L N -0.974 120.211 121.223 -0.065 0.000 2.056 141 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 141 L C 3.115 179.975 176.870 -0.016 0.000 1.078 141 L CA 1.004 55.829 54.840 -0.024 0.000 0.749 141 L CB -0.564 41.462 42.059 -0.053 0.000 0.901 141 L HN 0.455 nan 8.230 nan 0.000 0.433 142 A N 0.234 123.034 122.820 -0.033 0.000 1.902 142 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 142 A C 2.202 179.782 177.584 -0.007 0.000 1.181 142 A CA 1.526 53.551 52.037 -0.021 0.000 0.623 142 A CB -0.623 18.360 19.000 -0.029 0.000 0.818 142 A HN 0.359 nan 8.150 nan 0.000 0.443 143 I N -0.673 119.895 120.570 -0.002 0.000 2.315 143 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 143 I C 2.261 178.391 176.117 0.023 0.000 1.117 143 I CA 0.861 62.168 61.300 0.011 0.000 1.404 143 I CB -0.105 37.905 38.000 0.017 0.000 1.071 143 I HN 0.154 nan 8.210 nan 0.000 0.419 144 V N 0.889 120.822 119.914 0.031 0.000 2.453 144 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 144 V C 1.712 177.822 176.094 0.028 0.000 1.048 144 V CA 1.555 63.880 62.300 0.041 0.000 1.049 144 V CB -0.631 31.228 31.823 0.060 0.000 0.672 144 V HN 0.459 nan 8.190 nan 0.000 0.457 145 N N 0.007 118.718 118.700 0.018 0.000 2.461 145 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 145 N C 0.483 175.998 175.510 0.008 0.000 1.134 145 N CA 0.205 53.261 53.050 0.011 0.000 0.878 145 N CB -0.201 38.288 38.487 0.004 0.000 0.972 145 N HN 0.436 nan 8.380 nan 0.000 0.456 146 D N 2.048 122.454 120.400 0.009 0.000 2.358 146 D HA 0.038 4.678 4.640 -0.000 0.000 0.258 146 D C -1.221 175.084 176.300 0.009 0.000 1.223 146 D CA -1.639 52.366 54.000 0.007 0.000 0.886 146 D CB 1.321 42.126 40.800 0.008 0.000 1.120 146 D HN 0.126 nan 8.370 nan 0.000 0.482 147 P HA 0.034 nan 4.420 nan 0.000 0.233 147 P C 0.010 177.315 177.300 0.008 0.000 1.167 147 P CA -0.015 63.089 63.100 0.007 0.000 0.770 147 P CB 0.197 31.901 31.700 0.005 0.000 0.837 148 A N 0.627 123.451 122.820 0.008 0.000 2.450 148 A HA 0.470 4.790 4.320 -0.000 0.000 0.255 148 A C 1.353 178.943 177.584 0.010 0.000 1.096 148 A CA 0.438 52.480 52.037 0.008 0.000 0.778 148 A CB -1.018 17.986 19.000 0.006 0.000 1.031 148 A HN 0.299 nan 8.150 nan 0.000 0.494 149 G N 0.873 109.679 108.800 0.009 0.000 2.246 149 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.273 149 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.273 149 G C -0.144 174.763 174.900 0.013 0.000 1.055 149 G CA 0.719 45.825 45.100 0.011 0.000 0.851 149 G HN 1.585 nan 8.290 nan 0.000 0.500 150 I N -1.035 119.543 120.570 0.013 0.000 2.908 150 I HA 0.393 4.563 4.170 -0.000 0.000 0.300 150 I C 0.120 176.244 176.117 0.013 0.000 1.385 150 I CA -0.810 60.499 61.300 0.015 0.000 1.004 150 I CB 1.593 39.603 38.000 0.017 0.000 1.309 150 I HN 0.015 nan 8.210 nan 0.000 0.449 151 T N 7.284 121.846 114.554 0.013 0.000 2.829 151 T HA 0.179 4.529 4.350 -0.000 0.000 0.293 151 T C -2.252 172.454 174.700 0.010 0.000 0.970 151 T CA -0.350 61.757 62.100 0.011 0.000 1.168 151 T CB -0.235 68.640 68.868 0.012 0.000 0.911 151 T HN 0.354 nan 8.240 nan 0.000 0.535 152 P HA 0.421 nan 4.420 nan 0.000 0.266 152 P C 0.050 177.354 177.300 0.007 0.000 1.195 152 P CA -0.149 62.956 63.100 0.007 0.000 0.768 152 P CB 0.792 32.495 31.700 0.006 0.000 0.838 153 G N 0.948 109.752 108.800 0.007 0.000 2.349 153 G HA2 0.292 4.252 3.960 -0.000 0.000 0.294 153 G HA3 0.292 4.252 3.960 -0.000 0.000 0.294 153 G C -2.098 172.805 174.900 0.005 0.000 1.380 153 G CA -0.658 44.445 45.100 0.006 0.000 0.811 153 G HN 0.551 nan 8.290 nan 0.000 0.519 154 D N -0.937 119.465 120.400 0.004 0.000 2.317 154 D HA 0.509 5.149 4.640 -0.000 0.000 0.234 154 D C 0.672 176.974 176.300 0.003 0.000 1.112 154 D CA -0.352 53.650 54.000 0.002 0.000 0.840 154 D CB 0.828 41.627 40.800 -0.000 0.000 1.078 154 D HN 0.359 nan 8.370 nan 0.000 0.486 155 C N 2.805 122.108 119.300 0.005 0.000 3.000 155 C HA 0.102 4.562 4.460 -0.000 0.000 0.286 155 C C 2.272 177.264 174.990 0.003 0.000 1.343 155 C CA 0.208 59.230 59.018 0.007 0.000 1.742 155 C CB -1.516 26.233 27.740 0.014 0.000 2.200 155 C HN 0.775 nan 8.230 nan 0.000 0.621 156 S N 2.336 118.035 115.700 -0.001 0.000 2.365 156 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 156 S C 2.049 176.643 174.600 -0.010 0.000 1.039 156 S CA 1.661 59.858 58.200 -0.005 0.000 1.033 156 S CB -0.512 62.684 63.200 -0.007 0.000 0.887 156 S HN 0.639 nan 8.310 nan 0.000 0.447 157 A N 1.948 124.761 122.820 -0.013 0.000 1.877 157 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 157 A C 2.276 179.845 177.584 -0.026 0.000 1.186 157 A CA 1.632 53.656 52.037 -0.021 0.000 0.620 157 A CB -0.939 18.049 19.000 -0.021 0.000 0.822 157 A HN 0.560 nan 8.150 nan 0.000 0.443 158 L N -0.156 121.059 121.223 -0.013 0.000 2.083 158 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 158 L C 2.552 179.421 176.870 -0.003 0.000 1.083 158 L CA 2.173 57.010 54.840 -0.006 0.000 0.752 158 L CB -0.868 41.199 42.059 0.014 0.000 0.899 158 L HN 0.330 nan 8.230 nan 0.000 0.433 159 A N -1.363 121.459 122.820 0.003 0.000 1.933 159 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 159 A C 2.372 179.953 177.584 -0.006 0.000 1.175 159 A CA 1.918 53.962 52.037 0.013 0.000 0.628 159 A CB -0.869 18.137 19.000 0.009 0.000 0.814 159 A HN 0.551 nan 8.150 nan 0.000 0.444 160 S N -0.801 114.882 115.700 -0.029 0.000 2.368 160 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 160 S C 1.949 176.486 174.600 -0.106 0.000 1.029 160 S CA 1.260 59.430 58.200 -0.049 0.000 0.988 160 S CB -0.252 62.920 63.200 -0.047 0.000 0.838 160 S HN 0.755 nan 8.310 nan 0.000 0.462 161 E N 0.992 121.105 120.200 -0.145 0.000 2.077 161 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 161 E C 1.930 178.247 176.600 -0.473 0.000 0.989 161 E CA 1.012 57.220 56.400 -0.320 0.000 0.800 161 E CB -0.169 29.389 29.700 -0.236 0.000 0.746 161 E HN 0.476 nan 8.360 nan 0.000 0.452 162 I N 0.892 121.367 120.570 -0.159 0.000 2.226 162 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 162 I C 2.572 178.778 176.117 0.149 0.000 1.100 162 I CA 0.993 62.317 61.300 0.039 0.000 1.374 162 I CB -0.357 37.748 38.000 0.174 0.000 1.057 162 I HN 0.172 nan 8.210 nan 0.000 0.413 163 A N 0.739 123.614 122.820 0.092 0.000 1.969 163 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 163 A C 2.485 180.129 177.584 0.100 0.000 1.169 163 A CA 1.973 54.094 52.037 0.141 0.000 0.635 163 A CB -0.692 18.335 19.000 0.044 0.000 0.810 163 A HN 0.537 nan 8.150 nan 0.000 0.445 164 S N -1.388 114.273 115.700 -0.064 0.000 2.423 164 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 164 S C 1.832 176.440 174.600 0.014 0.000 1.014 164 S CA 1.240 59.394 58.200 -0.078 0.000 0.965 164 S CB -0.690 62.396 63.200 -0.191 0.000 0.785 164 S HN 0.510 nan 8.310 nan 0.000 0.495 165 Y N 0.905 121.236 120.300 0.051 0.000 2.184 165 Y HA 0.197 4.747 4.550 0.000 0.000 0.290 165 Y C 2.105 177.983 175.900 -0.036 0.000 1.129 165 Y CA -0.211 57.873 58.100 -0.028 0.000 1.144 165 Y CB -1.287 37.105 38.460 -0.113 0.000 0.995 165 Y HN 0.227 nan 8.280 nan 0.000 0.513 166 F N 0.799 120.857 119.950 0.181 0.000 2.095 166 F HA -0.227 4.300 4.527 0.000 0.000 0.298 166 F C 2.115 177.962 175.800 0.078 0.000 1.104 166 F CA 1.770 59.834 58.000 0.107 0.000 1.232 166 F CB -0.577 38.463 39.000 0.068 0.000 0.987 166 F HN 0.048 nan 8.300 nan 0.000 0.475 167 D N -0.496 120.057 120.400 0.254 0.000 2.144 167 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 167 D C 2.326 178.698 176.300 0.119 0.000 0.984 167 D CA 0.866 54.955 54.000 0.148 0.000 0.834 167 D CB -0.432 40.425 40.800 0.096 0.000 0.955 167 D HN 0.218 nan 8.370 nan 0.000 0.465 168 R N 0.586 121.162 120.500 0.126 0.000 2.081 168 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 168 R C 2.097 178.450 176.300 0.089 0.000 1.131 168 R CA 1.306 57.468 56.100 0.103 0.000 0.960 168 R CB -0.080 30.297 30.300 0.129 0.000 0.856 168 R HN 0.095 nan 8.270 nan 0.000 0.436 169 A N 0.023 122.903 122.820 0.099 0.000 1.969 169 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 169 A C 2.372 180.016 177.584 0.099 0.000 1.169 169 A CA 1.437 53.525 52.037 0.085 0.000 0.635 169 A CB -0.652 18.399 19.000 0.085 0.000 0.810 169 A HN 0.557 nan 8.150 nan 0.000 0.445 170 C N -1.147 118.220 119.300 0.112 0.000 2.466 170 C HA 0.158 4.618 4.460 -0.000 0.000 0.278 170 C C 3.207 178.243 174.990 0.076 0.000 1.288 170 C CA 0.619 59.694 59.018 0.096 0.000 1.722 170 C CB -1.199 26.596 27.740 0.091 0.000 2.017 170 C HN 0.700 nan 8.230 nan 0.000 0.488 171 A N 0.283 123.145 122.820 0.069 0.000 2.119 171 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 171 A C 2.216 179.831 177.584 0.053 0.000 1.153 171 A CA 1.535 53.605 52.037 0.055 0.000 0.692 171 A CB -0.483 18.547 19.000 0.049 0.000 0.799 171 A HN 0.556 nan 8.150 nan 0.000 0.458 172 A N -0.367 122.487 122.820 0.057 0.000 2.067 172 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 172 A C 1.940 179.561 177.584 0.062 0.000 1.156 172 A CA 1.656 53.721 52.037 0.046 0.000 0.683 172 A CB -0.448 18.571 19.000 0.032 0.000 0.808 172 A HN 1.141 nan 8.150 nan 0.000 0.455 173 V N -4.701 115.269 119.914 0.094 0.000 3.612 173 V HA 0.270 4.390 4.120 -0.000 0.000 0.268 173 V C 0.927 177.088 176.094 0.110 0.000 1.365 173 V CA 0.406 62.793 62.300 0.145 0.000 1.044 173 V CB -0.281 31.692 31.823 0.250 0.000 0.820 173 V HN 0.168 nan 8.190 nan 0.000 0.444 174 S N 0.000 115.746 115.700 0.076 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.233 58.200 0.054 0.000 1.107 174 S CB 0.000 63.226 63.200 0.043 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517