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 3g8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGMMIL GETGKNPLTS YSFYGcYcGV GGKGTPKDAT DRccFVHDcc DATA SEQUENCE YGNLPDcSPK TDRYKYHREN GAIVcGKGTS cENRIcEcDR AAAIcFRKNL DATA SEQUENCE KTYNYIYRNY PDILcKEESE Kc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.703 174.600 0.172 0.000 1.055 1 S CA 0.000 58.253 58.200 0.088 0.000 1.107 1 S CB 0.000 63.215 63.200 0.024 0.000 0.593 2 L N 0.795 122.144 121.223 0.210 0.000 2.187 2 L HA -0.037 4.303 4.340 -0.000 0.000 0.213 2 L C 2.465 179.457 176.870 0.203 0.000 1.100 2 L CA 1.156 56.170 54.840 0.291 0.000 0.765 2 L CB -0.599 41.610 42.059 0.249 0.000 0.904 2 L HN 0.685 nan 8.230 nan 0.000 0.437 3 L N -0.140 121.147 121.223 0.107 0.000 1.989 3 L HA -0.252 4.087 4.340 -0.000 0.000 0.211 3 L C 2.522 179.435 176.870 0.072 0.000 1.071 3 L CA 1.538 56.416 54.840 0.064 0.000 0.749 3 L CB -0.030 42.041 42.059 0.021 0.000 0.890 3 L HN 0.207 nan 8.230 nan 0.000 0.431 4 E N -0.768 119.442 120.200 0.017 0.000 2.106 4 E HA -0.241 4.108 4.350 -0.000 0.000 0.192 4 E C 1.777 178.513 176.600 0.226 0.000 0.984 4 E CA 1.177 57.604 56.400 0.045 0.000 0.806 4 E CB -0.322 29.128 29.700 -0.418 0.000 0.750 4 E HN 0.401 nan 8.360 nan 0.000 0.458 5 F N 0.974 120.977 119.950 0.089 0.000 2.102 5 F HA -0.056 4.471 4.527 0.000 0.000 0.298 5 F C 2.145 177.984 175.800 0.064 0.000 1.105 5 F CA 1.711 59.774 58.000 0.105 0.000 1.239 5 F CB -0.882 38.215 39.000 0.162 0.000 0.991 5 F HN 0.051 nan 8.300 nan 0.000 0.474 6 G N 0.288 109.103 108.800 0.026 0.000 2.440 6 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 6 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 6 G C 1.622 176.501 174.900 -0.035 0.000 1.154 6 G CA 0.979 46.022 45.100 -0.096 0.000 0.767 6 G HN 0.261 nan 8.290 nan 0.000 0.552 7 M N -0.161 119.476 119.600 0.062 0.000 2.175 7 M HA 0.126 4.606 4.480 -0.000 0.000 0.264 7 M C 2.516 178.901 176.300 0.142 0.000 1.063 7 M CA 0.978 56.345 55.300 0.111 0.000 1.119 7 M CB -0.838 31.863 32.600 0.168 0.000 1.377 7 M HN 0.317 nan 8.290 nan 0.000 0.415 8 M N -0.104 119.572 119.600 0.127 0.000 2.132 8 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 8 M C 2.012 178.310 176.300 -0.002 0.000 1.065 8 M CA 1.516 56.837 55.300 0.035 0.000 1.122 8 M CB -0.079 32.471 32.600 -0.083 0.000 1.365 8 M HN 0.121 nan 8.290 nan 0.000 0.411 9 I N 0.011 120.529 120.570 -0.087 0.000 2.179 9 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 9 I C 2.293 178.383 176.117 -0.044 0.000 1.088 9 I CA 0.904 62.130 61.300 -0.123 0.000 1.357 9 I CB -0.539 37.274 38.000 -0.312 0.000 1.051 9 I HN 0.330 nan 8.210 nan 0.000 0.409 10 L N 1.259 122.466 121.223 -0.026 0.000 2.012 10 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 10 L C 2.313 179.202 176.870 0.032 0.000 1.073 10 L CA 2.335 57.179 54.840 0.008 0.000 0.748 10 L CB -1.255 40.812 42.059 0.012 0.000 0.891 10 L HN 0.207 nan 8.230 nan 0.000 0.431 11 G N -1.744 107.091 108.800 0.057 0.000 2.443 11 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 11 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 11 G C 1.512 176.449 174.900 0.063 0.000 1.131 11 G CA 0.854 46.001 45.100 0.078 0.000 0.775 11 G HN 0.451 nan 8.290 nan 0.000 0.547 12 E N 0.155 120.384 120.200 0.048 0.000 2.166 12 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 12 E C 2.694 179.319 176.600 0.040 0.000 0.967 12 E CA 1.422 57.845 56.400 0.039 0.000 0.840 12 E CB -0.057 29.657 29.700 0.024 0.000 0.795 12 E HN 0.396 nan 8.360 nan 0.000 0.470 13 T N -4.040 110.539 114.554 0.042 0.000 3.040 13 T HA 0.260 4.610 4.350 -0.000 0.000 0.252 13 T C 1.671 176.392 174.700 0.035 0.000 1.064 13 T CA 0.728 62.861 62.100 0.055 0.000 1.110 13 T CB 0.248 69.174 68.868 0.096 0.000 0.921 13 T HN 0.264 nan 8.240 nan 0.000 0.480 14 G N 1.616 110.432 108.800 0.026 0.000 2.179 14 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 14 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 14 G C -0.067 174.830 174.900 -0.005 0.000 0.977 14 G CA 0.200 45.306 45.100 0.011 0.000 0.641 14 G HN 0.655 nan 8.290 nan 0.000 0.533 15 K N 0.544 120.943 120.400 -0.002 0.000 2.164 15 K HA 0.405 4.724 4.320 -0.000 0.000 0.258 15 K C -0.070 176.514 176.600 -0.026 0.000 0.951 15 K CA -1.325 54.937 56.287 -0.042 0.000 0.844 15 K CB 1.144 33.581 32.500 -0.105 0.000 1.099 15 K HN 0.157 nan 8.250 nan 0.000 0.435 16 N N 4.344 123.011 118.700 -0.055 0.000 2.434 16 N HA -0.001 4.739 4.740 -0.000 0.000 0.268 16 N C -1.557 173.924 175.510 -0.049 0.000 1.256 16 N CA -1.372 51.652 53.050 -0.044 0.000 0.914 16 N CB 0.697 39.156 38.487 -0.046 0.000 1.088 16 N HN 0.237 nan 8.380 nan 0.000 0.478 17 P HA -0.118 nan 4.420 nan 0.000 0.220 17 P C 1.393 178.682 177.300 -0.019 0.000 1.148 17 P CA 0.990 64.092 63.100 0.004 0.000 0.803 17 P CB 0.356 32.006 31.700 -0.085 0.000 0.782 18 L N -0.227 120.981 121.223 -0.024 0.000 2.217 18 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 18 L C 2.426 179.285 176.870 -0.018 0.000 1.107 18 L CA 2.069 56.905 54.840 -0.007 0.000 0.783 18 L CB -1.385 40.673 42.059 -0.001 0.000 0.919 18 L HN 0.143 nan 8.230 nan 0.000 0.442 19 T N -6.687 107.830 114.554 -0.063 0.000 3.014 19 T HA 0.113 4.462 4.350 -0.000 0.000 0.250 19 T C 1.729 176.322 174.700 -0.177 0.000 1.060 19 T CA 0.434 62.480 62.100 -0.090 0.000 1.040 19 T CB 0.531 69.345 68.868 -0.090 0.000 0.971 19 T HN 0.040 nan 8.240 nan 0.000 0.497 20 S N -0.219 115.312 115.700 -0.283 0.000 2.564 20 S HA 0.313 4.783 4.470 -0.000 0.000 0.231 20 S C 0.140 174.356 174.600 -0.640 0.000 1.067 20 S CA -0.315 57.551 58.200 -0.557 0.000 0.908 20 S CB 0.061 62.660 63.200 -1.002 0.000 0.809 20 S HN 0.553 nan 8.310 nan 0.000 0.491 21 Y N 0.581 120.781 120.300 -0.166 0.000 2.707 21 Y HA 0.454 5.004 4.550 -0.001 0.000 0.249 21 Y C 1.435 177.304 175.900 -0.052 0.000 1.166 21 Y CA -0.490 57.465 58.100 -0.241 0.000 1.184 21 Y CB 0.458 38.558 38.460 -0.600 0.000 1.240 21 Y HN 0.076 nan 8.280 nan 0.000 0.547 22 S N -0.507 115.272 115.700 0.132 0.000 2.526 22 S HA 0.245 4.715 4.470 -0.000 0.000 0.220 22 S C -0.024 174.734 174.600 0.263 0.000 1.017 22 S CA -0.064 58.234 58.200 0.164 0.000 0.930 22 S CB 0.576 63.836 63.200 0.101 0.000 0.856 22 S HN 0.399 nan 8.310 nan 0.000 0.497 23 F N 2.012 122.020 119.950 0.098 0.000 2.971 23 F HA 0.399 4.928 4.527 0.003 0.000 0.373 23 F C -1.632 174.262 175.800 0.156 0.000 1.288 23 F CA -1.000 57.062 58.000 0.104 0.000 1.204 23 F CB 0.807 39.842 39.000 0.058 0.000 1.852 23 F HN 0.117 nan 8.300 nan 0.000 0.624 24 Y N 3.676 124.106 120.300 0.217 0.000 2.354 24 Y HA 0.585 5.134 4.550 -0.001 0.000 0.330 24 Y C 0.171 176.118 175.900 0.078 0.000 1.011 24 Y CA 0.276 58.407 58.100 0.052 0.000 1.099 24 Y CB 1.488 39.943 38.460 -0.009 0.000 1.179 24 Y HN 0.711 nan 8.280 nan 0.000 0.442 25 G N 2.678 111.322 108.800 -0.261 0.000 2.552 25 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 25 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 25 G C 0.642 175.537 174.900 -0.008 0.000 1.234 25 G CA 0.008 44.935 45.100 -0.288 0.000 0.944 25 G HN 0.901 nan 8.290 nan 0.000 0.568 26 c N -1.196 117.389 118.600 -0.025 0.000 2.735 26 c HA 0.449 5.019 4.570 -0.000 0.000 0.271 26 c C 1.916 175.829 174.090 -0.295 0.000 1.281 26 c CA 1.339 57.616 56.329 -0.087 0.000 1.719 26 c CB -0.970 41.462 42.510 -0.131 0.000 2.024 26 c HN 0.493 nan 8.230 nan 0.000 0.566 27 Y N -1.777 118.627 120.300 0.173 0.000 2.452 27 Y HA 0.242 4.791 4.550 -0.002 0.000 0.262 27 Y C 1.367 177.418 175.900 0.251 0.000 1.089 27 Y CA -0.179 58.050 58.100 0.216 0.000 1.262 27 Y CB -0.056 38.553 38.460 0.247 0.000 1.236 27 Y HN 0.066 nan 8.280 nan 0.000 0.512 28 c N 2.457 121.297 118.600 0.399 0.000 2.210 28 c HA 0.731 5.301 4.570 -0.000 0.000 0.377 28 c C 1.031 175.313 174.090 0.320 0.000 1.037 28 c CA 0.170 56.727 56.329 0.381 0.000 1.405 28 c CB -1.610 41.147 42.510 0.411 0.000 1.802 28 c HN 0.696 nan 8.230 nan 0.000 0.495 29 G N 1.730 110.684 108.800 0.256 0.000 2.362 29 G HA2 0.254 4.214 3.960 -0.000 0.000 0.288 29 G HA3 0.254 4.214 3.960 -0.000 0.000 0.288 29 G C -1.060 173.912 174.900 0.120 0.000 1.305 29 G CA -0.759 44.446 45.100 0.175 0.000 0.910 29 G HN 0.363 nan 8.290 nan 0.000 0.518 30 V N 1.790 121.726 119.914 0.037 0.000 2.673 30 V HA 0.441 4.561 4.120 -0.000 0.000 0.303 30 V C 1.857 177.967 176.094 0.027 0.000 1.046 30 V CA 1.896 64.212 62.300 0.026 0.000 1.126 30 V CB 0.086 31.891 31.823 -0.029 0.000 0.934 30 V HN 2.722 nan 8.190 nan 0.000 0.487 31 G N 3.439 112.269 108.800 0.051 0.000 2.574 31 G HA2 0.282 4.242 3.960 -0.000 0.000 0.286 31 G HA3 0.282 4.242 3.960 -0.000 0.000 0.286 31 G C 0.424 175.351 174.900 0.045 0.000 1.212 31 G CA -0.306 44.822 45.100 0.046 0.000 0.979 31 G HN 2.560 nan 8.290 nan 0.000 0.557 32 G N -0.986 107.777 108.800 -0.062 0.000 2.677 32 G HA2 0.660 4.620 3.960 -0.000 0.000 0.321 32 G HA3 0.660 4.620 3.960 -0.000 0.000 0.321 32 G C -0.824 173.876 174.900 -0.334 0.000 1.449 32 G CA 0.581 45.475 45.100 -0.344 0.000 1.064 32 G HN 1.934 nan 8.290 nan 0.000 0.627 33 K N 1.279 121.322 120.400 -0.595 0.000 2.548 33 K HA 0.900 5.220 4.320 -0.000 0.000 0.282 33 K C 0.697 177.228 176.600 -0.115 0.000 1.006 33 K CA -0.242 55.951 56.287 -0.156 0.000 0.892 33 K CB 1.709 34.185 32.500 -0.040 0.000 1.499 33 K HN 2.444 nan 8.250 nan 0.000 0.433 34 G N 0.325 109.177 108.800 0.086 0.000 2.593 34 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.237 34 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.237 34 G C -0.907 174.095 174.900 0.169 0.000 1.312 34 G CA -0.164 44.991 45.100 0.092 0.000 0.896 34 G HN 0.757 nan 8.290 nan 0.000 0.574 35 T N 3.668 118.273 114.554 0.086 0.000 2.799 35 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 35 T C -2.236 172.490 174.700 0.044 0.000 0.973 35 T CA -0.484 61.623 62.100 0.011 0.000 1.035 35 T CB 1.684 70.527 68.868 -0.042 0.000 0.932 35 T HN 0.514 nan 8.240 nan 0.000 0.469 36 P HA 0.101 nan 4.420 nan 0.000 0.265 36 P C 0.681 177.902 177.300 -0.133 0.000 1.187 36 P CA -0.301 62.798 63.100 -0.001 0.000 0.766 36 P CB 0.620 32.234 31.700 -0.144 0.000 0.820 37 K N 1.684 121.932 120.400 -0.254 0.000 2.167 37 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 37 K C 0.677 177.033 176.600 -0.407 0.000 1.052 37 K CA 1.382 57.370 56.287 -0.499 0.000 0.956 37 K CB -0.396 31.434 32.500 -1.116 0.000 0.735 37 K HN 0.682 nan 8.250 nan 0.000 0.451 38 D N -3.119 117.129 120.400 -0.253 0.000 2.851 38 D HA 0.224 4.863 4.640 -0.000 0.000 0.339 38 D C 0.499 176.802 176.300 0.005 0.000 1.347 38 D CA -0.043 53.895 54.000 -0.103 0.000 0.888 38 D CB 0.120 40.881 40.800 -0.065 0.000 1.431 38 D HN -0.163 nan 8.370 nan 0.000 0.509 39 A N -0.220 122.634 122.820 0.057 0.000 1.898 39 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 39 A C 1.969 179.631 177.584 0.131 0.000 1.181 39 A CA 2.559 54.642 52.037 0.078 0.000 0.620 39 A CB -1.315 17.734 19.000 0.082 0.000 0.819 39 A HN 0.612 nan 8.150 nan 0.000 0.442 40 T N -0.109 114.557 114.554 0.187 0.000 2.684 40 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 40 T C 1.737 176.623 174.700 0.311 0.000 1.036 40 T CA 1.797 64.059 62.100 0.270 0.000 1.148 40 T CB -0.436 68.517 68.868 0.142 0.000 0.863 40 T HN 0.556 nan 8.240 nan 0.000 0.436 41 D N 0.539 121.112 120.400 0.288 0.000 2.117 41 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 41 D C 2.281 178.726 176.300 0.242 0.000 0.987 41 D CA 0.946 55.129 54.000 0.306 0.000 0.829 41 D CB -0.188 40.712 40.800 0.168 0.000 0.961 41 D HN 0.264 nan 8.370 nan 0.000 0.460 42 R N -0.493 120.087 120.500 0.134 0.000 2.120 42 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 42 R C 2.291 178.667 176.300 0.127 0.000 1.123 42 R CA 1.395 57.551 56.100 0.095 0.000 0.975 42 R CB -0.422 29.898 30.300 0.033 0.000 0.866 42 R HN 0.248 nan 8.270 nan 0.000 0.446 43 c N -0.327 118.332 118.600 0.099 0.000 2.401 43 c HA -0.192 4.378 4.570 -0.000 0.000 0.276 43 c C 2.886 176.975 174.090 -0.002 0.000 1.233 43 c CA 0.596 56.901 56.329 -0.039 0.000 1.753 43 c CB -1.153 41.215 42.510 -0.235 0.000 2.029 43 c HN 0.677 nan 8.230 nan 0.000 0.478 44 c N -0.085 118.638 118.600 0.207 0.000 2.453 44 c HA -0.100 4.470 4.570 -0.000 0.000 0.277 44 c C 2.448 176.667 174.090 0.214 0.000 1.262 44 c CA 1.024 57.528 56.329 0.292 0.000 1.718 44 c CB -1.634 41.144 42.510 0.446 0.000 2.031 44 c HN 0.676 nan 8.230 nan 0.000 0.480 45 F N 1.935 121.865 119.950 -0.033 0.000 2.091 45 F HA -0.193 4.335 4.527 0.002 0.000 0.299 45 F C 2.193 177.890 175.800 -0.173 0.000 1.103 45 F CA 2.014 59.824 58.000 -0.317 0.000 1.228 45 F CB -0.651 37.934 39.000 -0.692 0.000 0.984 45 F HN 0.050 nan 8.300 nan 0.000 0.477 46 V N 0.470 120.244 119.914 -0.234 0.000 2.343 46 V HA -0.326 3.793 4.120 -0.000 0.000 0.247 46 V C 2.594 178.521 176.094 -0.279 0.000 1.051 46 V CA 2.297 64.409 62.300 -0.313 0.000 1.036 46 V CB -1.092 30.659 31.823 -0.121 0.000 0.654 46 V HN 0.553 nan 8.190 nan 0.000 0.451 47 H N 0.141 119.035 119.070 -0.293 0.000 2.353 47 H HA -0.174 4.382 4.556 0.000 0.000 0.300 47 H C 2.126 177.209 175.328 -0.409 0.000 1.090 47 H CA 1.964 57.789 56.048 -0.373 0.000 1.327 47 H CB 0.053 29.598 29.762 -0.361 0.000 1.383 47 H HN 0.405 nan 8.280 nan 0.000 0.508 48 D N 0.126 120.370 120.400 -0.260 0.000 2.104 48 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 48 D C 2.551 178.698 176.300 -0.257 0.000 0.994 48 D CA 1.213 55.083 54.000 -0.217 0.000 0.830 48 D CB -0.772 40.004 40.800 -0.041 0.000 0.959 48 D HN 0.361 nan 8.370 nan 0.000 0.452 49 c N 0.092 118.459 118.600 -0.387 0.000 2.413 49 c HA -0.144 4.425 4.570 -0.000 0.000 0.276 49 c C 3.049 176.999 174.090 -0.232 0.000 1.248 49 c CA 0.196 56.315 56.329 -0.350 0.000 1.742 49 c CB -0.987 41.219 42.510 -0.507 0.000 2.017 49 c HN 0.498 nan 8.230 nan 0.000 0.481 50 c N -0.390 118.053 118.600 -0.262 0.000 2.453 50 c HA -0.108 4.462 4.570 -0.000 0.000 0.277 50 c C 2.646 176.689 174.090 -0.079 0.000 1.262 50 c CA 0.950 57.165 56.329 -0.190 0.000 1.718 50 c CB -1.461 40.902 42.510 -0.244 0.000 2.031 50 c HN 0.643 nan 8.230 nan 0.000 0.480 51 Y N 1.306 121.393 120.300 -0.354 0.000 2.181 51 Y HA 0.036 4.589 4.550 0.004 0.000 0.288 51 Y C 2.731 178.526 175.900 -0.174 0.000 1.146 51 Y CA 1.405 59.338 58.100 -0.278 0.000 1.164 51 Y CB -1.496 36.783 38.460 -0.301 0.000 0.982 51 Y HN 0.412 nan 8.280 nan 0.000 0.515 52 G N -0.521 108.284 108.800 0.008 0.000 2.448 52 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 52 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 52 G C 1.535 176.409 174.900 -0.043 0.000 1.127 52 G CA 0.786 45.872 45.100 -0.022 0.000 0.766 52 G HN 0.448 nan 8.290 nan 0.000 0.552 53 N N -0.001 118.663 118.700 -0.060 0.000 2.521 53 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 53 N C 0.341 175.813 175.510 -0.063 0.000 1.146 53 N CA -0.059 52.954 53.050 -0.062 0.000 0.893 53 N CB -0.051 38.392 38.487 -0.074 0.000 0.975 53 N HN 0.230 nan 8.380 nan 0.000 0.451 54 L N 1.592 122.772 121.223 -0.071 0.000 2.892 54 L HA 0.348 4.688 4.340 -0.000 0.000 0.251 54 L C -1.674 175.147 176.870 -0.081 0.000 1.339 54 L CA -1.121 53.667 54.840 -0.087 0.000 0.900 54 L CB 1.255 43.238 42.059 -0.127 0.000 1.246 54 L HN -0.069 nan 8.230 nan 0.000 0.524 55 P HA -0.146 nan 4.420 nan 0.000 0.223 55 P C 0.717 177.989 177.300 -0.047 0.000 1.151 55 P CA 1.011 64.082 63.100 -0.047 0.000 0.787 55 P CB 0.174 31.854 31.700 -0.033 0.000 0.788 56 D N -1.032 119.339 120.400 -0.049 0.000 2.363 56 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 56 D C 0.476 176.745 176.300 -0.052 0.000 1.020 56 D CA 0.092 54.066 54.000 -0.044 0.000 0.892 56 D CB -0.676 40.100 40.800 -0.039 0.000 0.900 56 D HN 0.128 nan 8.370 nan 0.000 0.531 57 c N -0.899 117.658 118.600 -0.072 0.000 2.871 57 c HA 0.677 5.247 4.570 -0.000 0.000 0.351 57 c C 0.101 174.130 174.090 -0.101 0.000 1.338 57 c CA -0.786 55.491 56.329 -0.086 0.000 1.686 57 c CB 1.703 44.146 42.510 -0.112 0.000 2.135 57 c HN 0.085 nan 8.230 nan 0.000 0.476 58 S N 1.251 116.885 115.700 -0.110 0.000 2.060 58 S HA 0.245 4.715 4.470 -0.000 0.000 0.156 58 S C -2.184 172.312 174.600 -0.172 0.000 1.690 58 S CA -0.373 57.760 58.200 -0.111 0.000 1.238 58 S CB 0.484 63.648 63.200 -0.060 0.000 1.150 58 S HN 0.592 nan 8.310 nan 0.000 0.437 59 P HA -0.075 nan 4.420 nan 0.000 0.218 59 P C 1.019 178.081 177.300 -0.396 0.000 1.148 59 P CA 1.062 63.804 63.100 -0.598 0.000 0.822 59 P CB 0.175 31.007 31.700 -1.447 0.000 0.784 60 K N -1.157 119.119 120.400 -0.208 0.000 2.296 60 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 60 K C 1.620 178.244 176.600 0.041 0.000 1.048 60 K CA 1.720 58.023 56.287 0.026 0.000 0.966 60 K CB -0.325 32.230 32.500 0.091 0.000 0.754 60 K HN 0.308 nan 8.250 nan 0.000 0.466 61 T N -2.843 111.709 114.554 -0.002 0.000 2.975 61 T HA 0.030 4.380 4.350 -0.000 0.000 0.261 61 T C 0.271 174.977 174.700 0.011 0.000 0.984 61 T CA -0.415 61.692 62.100 0.013 0.000 0.911 61 T CB 0.199 69.071 68.868 0.006 0.000 1.127 61 T HN -0.161 nan 8.240 nan 0.000 0.514 62 D N 2.821 123.226 120.400 0.008 0.000 2.336 62 D HA 0.190 4.829 4.640 -0.000 0.000 0.249 62 D C 0.061 176.404 176.300 0.073 0.000 1.213 62 D CA -0.379 53.640 54.000 0.032 0.000 0.870 62 D CB 0.655 41.469 40.800 0.023 0.000 1.076 62 D HN 0.094 nan 8.370 nan 0.000 0.483 63 R N 2.850 123.373 120.500 0.039 0.000 2.694 63 R HA 0.248 4.588 4.340 -0.000 0.000 0.268 63 R C -0.181 176.174 176.300 0.091 0.000 1.061 63 R CA -0.089 56.006 56.100 -0.007 0.000 1.133 63 R CB 0.159 30.447 30.300 -0.020 0.000 1.020 63 R HN 0.538 nan 8.270 nan 0.000 0.475 64 Y N -2.519 117.827 120.300 0.076 0.000 2.670 64 Y HA 0.569 5.117 4.550 -0.004 0.000 0.334 64 Y C -0.994 174.980 175.900 0.123 0.000 1.185 64 Y CA -1.432 56.719 58.100 0.085 0.000 1.053 64 Y CB 1.255 39.763 38.460 0.081 0.000 1.298 64 Y HN 0.298 nan 8.280 nan 0.000 0.459 65 K N 1.258 121.892 120.400 0.389 0.000 2.156 65 K HA 0.567 4.887 4.320 -0.000 0.000 0.254 65 K C -1.676 175.213 176.600 0.482 0.000 0.950 65 K CA -0.859 55.605 56.287 0.294 0.000 0.849 65 K CB 1.875 34.478 32.500 0.172 0.000 1.100 65 K HN 0.774 nan 8.250 nan 0.000 0.434 66 Y N -0.697 119.760 120.300 0.261 0.000 2.655 66 Y HA 0.541 5.090 4.550 -0.001 0.000 0.336 66 Y C -0.684 175.335 175.900 0.198 0.000 1.154 66 Y CA -1.071 57.150 58.100 0.202 0.000 1.055 66 Y CB 1.245 39.818 38.460 0.189 0.000 1.295 66 Y HN 0.727 nan 8.280 nan 0.000 0.465 67 H N -0.659 118.500 119.070 0.148 0.000 3.015 67 H HA 0.682 5.237 4.556 -0.001 0.000 0.282 67 H C -1.459 173.964 175.328 0.160 0.000 1.508 67 H CA -1.404 54.656 56.048 0.021 0.000 1.209 67 H CB 1.664 31.428 29.762 0.003 0.000 1.869 67 H HN 0.816 nan 8.280 nan 0.000 0.591 68 R N 0.060 120.670 120.500 0.183 0.000 2.711 68 R HA 0.432 4.772 4.340 -0.000 0.000 0.284 68 R C -0.902 175.506 176.300 0.181 0.000 0.968 68 R CA -0.718 55.452 56.100 0.117 0.000 0.924 68 R CB 2.225 32.595 30.300 0.116 0.000 1.162 68 R HN 0.621 nan 8.270 nan 0.000 0.465 69 E N 1.390 121.651 120.200 0.102 0.000 2.241 69 E HA 0.113 4.463 4.350 -0.000 0.000 0.263 69 E C -0.891 175.747 176.600 0.063 0.000 0.882 69 E CA -0.524 55.941 56.400 0.109 0.000 0.769 69 E CB 1.756 31.528 29.700 0.120 0.000 1.185 69 E HN 0.661 nan 8.360 nan 0.000 0.415 70 N N 2.665 121.399 118.700 0.057 0.000 2.727 70 N HA -0.299 4.440 4.740 -0.000 0.000 0.249 70 N C 0.669 176.202 175.510 0.038 0.000 1.048 70 N CA 0.536 53.611 53.050 0.041 0.000 0.714 70 N CB -0.629 37.877 38.487 0.032 0.000 0.959 70 N HN 1.004 nan 8.380 nan 0.000 0.544 71 G N -1.841 106.986 108.800 0.046 0.000 2.245 71 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 71 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 71 G C 0.136 175.063 174.900 0.045 0.000 0.985 71 G CA 0.758 45.885 45.100 0.045 0.000 0.625 71 G HN 1.103 nan 8.290 nan 0.000 0.536 72 A N -0.058 122.785 122.820 0.037 0.000 2.312 72 A HA 0.790 5.110 4.320 -0.000 0.000 0.328 72 A C 0.447 178.044 177.584 0.021 0.000 1.158 72 A CA -0.612 51.439 52.037 0.024 0.000 0.821 72 A CB 0.664 19.669 19.000 0.009 0.000 1.170 72 A HN 0.741 nan 8.150 nan 0.000 0.490 73 I N 1.721 122.301 120.570 0.016 0.000 2.668 73 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 73 I C -0.533 175.550 176.117 -0.057 0.000 1.168 73 I CA 0.478 61.786 61.300 0.014 0.000 1.424 73 I CB 0.498 38.469 38.000 -0.049 0.000 1.377 73 I HN 0.230 nan 8.210 nan 0.000 0.560 74 V N 6.750 126.580 119.914 -0.139 0.000 2.443 74 V HA 0.197 4.317 4.120 -0.000 0.000 0.293 74 V C -0.058 175.911 176.094 -0.209 0.000 1.021 74 V CA -0.761 61.398 62.300 -0.236 0.000 0.848 74 V CB 1.492 33.091 31.823 -0.373 0.000 0.998 74 V HN 0.835 nan 8.190 nan 0.000 0.424 75 c N 4.473 123.027 118.600 -0.076 0.000 2.642 75 c HA 0.450 5.020 4.570 -0.000 0.000 0.420 75 c C 1.542 175.671 174.090 0.065 0.000 1.349 75 c CA 0.055 56.386 56.329 0.003 0.000 1.821 75 c CB -0.177 42.279 42.510 -0.089 0.000 2.637 75 c HN 1.069 nan 8.230 nan 0.000 0.605 76 G N 2.368 111.272 108.800 0.174 0.000 2.667 76 G HA2 0.236 4.196 3.960 -0.000 0.000 0.250 76 G HA3 0.236 4.196 3.960 -0.000 0.000 0.250 76 G C -0.505 174.462 174.900 0.111 0.000 1.212 76 G CA -0.531 44.688 45.100 0.199 0.000 0.874 76 G HN 0.816 nan 8.290 nan 0.000 0.561 77 K N 0.936 121.395 120.400 0.099 0.000 2.250 77 K HA 0.424 4.744 4.320 -0.000 0.000 0.280 77 K C 0.552 177.184 176.600 0.053 0.000 1.098 77 K CA -0.131 56.191 56.287 0.058 0.000 0.916 77 K CB 1.084 33.613 32.500 0.049 0.000 1.209 77 K HN 0.529 nan 8.250 nan 0.000 0.461 78 G N 0.941 109.766 108.800 0.042 0.000 3.209 78 G HA2 0.280 4.240 3.960 -0.000 0.000 0.236 78 G HA3 0.280 4.240 3.960 -0.000 0.000 0.236 78 G C -0.225 174.687 174.900 0.020 0.000 1.329 78 G CA -0.583 44.542 45.100 0.043 0.000 1.015 78 G HN 0.500 nan 8.290 nan 0.000 0.571 79 T N -2.098 112.466 114.554 0.018 0.000 2.734 79 T HA 0.175 4.525 4.350 -0.000 0.000 0.314 79 T C 1.725 176.417 174.700 -0.014 0.000 1.057 79 T CA 0.829 62.931 62.100 0.003 0.000 1.047 79 T CB 1.057 69.927 68.868 0.003 0.000 0.991 79 T HN 0.647 nan 8.240 nan 0.000 0.540 80 S N -0.430 115.258 115.700 -0.020 0.000 2.370 80 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 80 S C 2.172 176.744 174.600 -0.048 0.000 1.033 80 S CA 1.379 59.559 58.200 -0.033 0.000 1.011 80 S CB -1.059 62.123 63.200 -0.031 0.000 0.852 80 S HN 0.793 nan 8.310 nan 0.000 0.457 81 c N 1.279 119.852 118.600 -0.044 0.000 2.436 81 c HA -0.027 4.542 4.570 -0.000 0.000 0.277 81 c C 2.612 176.661 174.090 -0.069 0.000 1.241 81 c CA 1.064 57.357 56.329 -0.059 0.000 1.721 81 c CB -1.499 40.981 42.510 -0.049 0.000 2.043 81 c HN 0.696 nan 8.230 nan 0.000 0.472 82 E N 0.785 120.964 120.200 -0.036 0.000 2.085 82 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 82 E C 1.844 178.358 176.600 -0.144 0.000 0.994 82 E CA 1.308 57.692 56.400 -0.027 0.000 0.801 82 E CB -0.202 29.533 29.700 0.059 0.000 0.743 82 E HN 0.584 nan 8.360 nan 0.000 0.453 83 N N 0.602 119.238 118.700 -0.106 0.000 2.084 83 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 83 N C 1.683 177.094 175.510 -0.165 0.000 1.030 83 N CA 1.079 54.051 53.050 -0.130 0.000 0.849 83 N CB -0.194 38.249 38.487 -0.074 0.000 1.012 83 N HN 0.122 nan 8.380 nan 0.000 0.423 84 R N 0.240 120.659 120.500 -0.135 0.000 2.090 84 R HA 0.122 4.462 4.340 -0.000 0.000 0.228 84 R C 2.249 178.453 176.300 -0.160 0.000 1.110 84 R CA 0.673 56.694 56.100 -0.130 0.000 0.973 84 R CB -0.251 29.987 30.300 -0.104 0.000 0.869 84 R HN 0.229 nan 8.270 nan 0.000 0.440 85 I N 0.008 120.465 120.570 -0.188 0.000 2.179 85 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 85 I C 2.752 178.710 176.117 -0.264 0.000 1.088 85 I CA 0.990 62.175 61.300 -0.191 0.000 1.357 85 I CB -0.403 37.501 38.000 -0.161 0.000 1.051 85 I HN 0.306 nan 8.210 nan 0.000 0.409 86 c N 1.085 119.331 118.600 -0.590 0.000 2.413 86 c HA -0.212 4.358 4.570 -0.000 0.000 0.276 86 c C 2.882 176.761 174.090 -0.351 0.000 1.248 86 c CA 1.774 57.608 56.329 -0.824 0.000 1.742 86 c CB -0.810 41.077 42.510 -1.038 0.000 2.017 86 c HN 0.523 nan 8.230 nan 0.000 0.481 87 E N 0.082 120.134 120.200 -0.246 0.000 2.110 87 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 87 E C 2.120 178.643 176.600 -0.128 0.000 0.988 87 E CA 1.977 58.282 56.400 -0.159 0.000 0.804 87 E CB -0.830 28.793 29.700 -0.128 0.000 0.745 87 E HN 0.747 nan 8.360 nan 0.000 0.458 88 c N 0.955 119.486 118.600 -0.115 0.000 2.413 88 c HA -0.132 4.438 4.570 -0.000 0.000 0.276 88 c C 2.172 176.228 174.090 -0.057 0.000 1.236 88 c CA 1.065 57.336 56.329 -0.096 0.000 1.735 88 c CB -0.971 41.490 42.510 -0.082 0.000 2.031 88 c HN 0.495 nan 8.230 nan 0.000 0.474 89 D N -0.022 120.338 120.400 -0.067 0.000 2.117 89 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 89 D C 2.283 178.576 176.300 -0.012 0.000 0.982 89 D CA 0.906 54.839 54.000 -0.113 0.000 0.828 89 D CB -0.561 40.267 40.800 0.046 0.000 0.967 89 D HN 0.492 nan 8.370 nan 0.000 0.464 90 R N 0.815 121.269 120.500 -0.076 0.000 2.083 90 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 90 R C 2.097 178.342 176.300 -0.092 0.000 1.137 90 R CA 1.625 57.666 56.100 -0.098 0.000 0.951 90 R CB -0.212 30.012 30.300 -0.127 0.000 0.851 90 R HN 0.107 nan 8.270 nan 0.000 0.434 91 A N 0.656 123.416 122.820 -0.101 0.000 1.908 91 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 91 A C 2.358 179.839 177.584 -0.170 0.000 1.181 91 A CA 1.798 53.766 52.037 -0.115 0.000 0.627 91 A CB -0.764 18.171 19.000 -0.108 0.000 0.818 91 A HN 0.580 nan 8.150 nan 0.000 0.445 92 A N -0.270 122.433 122.820 -0.195 0.000 1.898 92 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 92 A C 2.516 179.747 177.584 -0.587 0.000 1.181 92 A CA 1.920 53.698 52.037 -0.432 0.000 0.620 92 A CB -1.031 17.726 19.000 -0.405 0.000 0.819 92 A HN 1.050 nan 8.150 nan 0.000 0.442 93 A N 0.001 122.701 122.820 -0.200 0.000 1.908 93 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 93 A C 2.112 179.642 177.584 -0.090 0.000 1.181 93 A CA 1.600 53.586 52.037 -0.085 0.000 0.627 93 A CB -0.623 18.377 19.000 -0.000 0.000 0.818 93 A HN 0.499 nan 8.150 nan 0.000 0.445 94 I N -1.063 119.445 120.570 -0.104 0.000 2.315 94 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 94 I C 2.677 178.751 176.117 -0.073 0.000 1.117 94 I CA 1.102 62.363 61.300 -0.066 0.000 1.404 94 I CB -0.400 37.563 38.000 -0.061 0.000 1.071 94 I HN 0.564 nan 8.210 nan 0.000 0.419 95 c N 0.964 119.469 118.600 -0.159 0.000 2.413 95 c HA -0.221 4.349 4.570 -0.000 0.000 0.276 95 c C 2.798 176.855 174.090 -0.055 0.000 1.236 95 c CA 0.802 57.041 56.329 -0.149 0.000 1.735 95 c CB -1.049 41.306 42.510 -0.258 0.000 2.031 95 c HN 0.420 nan 8.230 nan 0.000 0.474 96 F N 1.180 121.069 119.950 -0.102 0.000 2.102 96 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 96 F C 2.649 178.436 175.800 -0.022 0.000 1.105 96 F CA 1.750 59.672 58.000 -0.130 0.000 1.239 96 F CB -1.184 37.531 39.000 -0.475 0.000 0.991 96 F HN 0.240 nan 8.300 nan 0.000 0.474 97 R N 1.194 121.784 120.500 0.151 0.000 2.083 97 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 97 R C 2.008 178.363 176.300 0.092 0.000 1.137 97 R CA 1.679 57.841 56.100 0.103 0.000 0.951 97 R CB -0.355 29.979 30.300 0.058 0.000 0.851 97 R HN 0.261 nan 8.270 nan 0.000 0.434 98 K N -0.164 120.278 120.400 0.069 0.000 2.283 98 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 98 K C 1.037 177.687 176.600 0.083 0.000 1.048 98 K CA 0.894 57.216 56.287 0.058 0.000 0.948 98 K CB 0.034 32.553 32.500 0.031 0.000 0.742 98 K HN 0.256 nan 8.250 nan 0.000 0.458 99 N N 0.535 119.309 118.700 0.124 0.000 2.204 99 N HA 0.104 4.844 4.740 -0.000 0.000 0.219 99 N C 1.199 176.832 175.510 0.205 0.000 1.151 99 N CA 0.062 53.204 53.050 0.153 0.000 0.867 99 N CB 0.543 39.128 38.487 0.162 0.000 1.043 99 N HN 0.096 nan 8.380 nan 0.000 0.516 100 L N 1.374 122.711 121.223 0.189 0.000 2.081 100 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 100 L C 2.376 179.354 176.870 0.179 0.000 1.080 100 L CA 1.480 56.432 54.840 0.187 0.000 0.754 100 L CB -0.335 41.790 42.059 0.111 0.000 0.893 100 L HN 0.241 nan 8.230 nan 0.000 0.433 101 K N -0.434 120.047 120.400 0.135 0.000 2.360 101 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 101 K C 1.350 178.031 176.600 0.134 0.000 1.046 101 K CA 1.707 58.062 56.287 0.113 0.000 0.945 101 K CB -0.489 32.060 32.500 0.082 0.000 0.750 101 K HN 0.404 nan 8.250 nan 0.000 0.464 102 T N -3.283 111.374 114.554 0.170 0.000 3.132 102 T HA 0.069 4.419 4.350 -0.000 0.000 0.274 102 T C -0.115 174.738 174.700 0.255 0.000 1.011 102 T CA -0.813 61.394 62.100 0.180 0.000 0.899 102 T CB -0.409 68.545 68.868 0.144 0.000 1.089 102 T HN 0.234 nan 8.240 nan 0.000 0.543 103 Y N 3.167 123.568 120.300 0.168 0.000 2.717 103 Y HA 0.348 4.898 4.550 -0.001 0.000 0.330 103 Y C 0.038 176.105 175.900 0.278 0.000 1.217 103 Y CA -0.149 58.078 58.100 0.211 0.000 1.506 103 Y CB 0.287 38.808 38.460 0.101 0.000 1.268 103 Y HN 0.207 nan 8.280 nan 0.000 0.561 104 N N 5.372 124.191 118.700 0.198 0.000 2.504 104 N HA 0.070 4.810 4.740 -0.000 0.000 0.280 104 N C -0.130 175.496 175.510 0.192 0.000 1.052 104 N CA -0.464 52.717 53.050 0.219 0.000 0.887 104 N CB 0.370 38.890 38.487 0.055 0.000 1.323 104 N HN 0.667 nan 8.380 nan 0.000 0.509 105 Y N 2.056 122.442 120.300 0.142 0.000 2.283 105 Y HA -0.170 4.381 4.550 0.001 0.000 0.285 105 Y C 1.989 177.836 175.900 -0.088 0.000 1.176 105 Y CA 0.774 58.941 58.100 0.113 0.000 1.229 105 Y CB -0.159 38.361 38.460 0.100 0.000 0.975 105 Y HN 0.602 nan 8.280 nan 0.000 0.537 106 I N -1.111 119.410 120.570 -0.082 0.000 2.423 106 I HA -0.314 3.856 4.170 -0.000 0.000 0.254 106 I C 1.410 177.298 176.117 -0.383 0.000 1.151 106 I CA 1.491 62.630 61.300 -0.268 0.000 1.421 106 I CB -0.521 37.238 38.000 -0.403 0.000 1.079 106 I HN 0.104 nan 8.210 nan 0.000 0.431 107 Y N 0.526 120.624 120.300 -0.337 0.000 2.529 107 Y HA 0.196 4.746 4.550 0.000 0.000 0.290 107 Y C 1.168 176.698 175.900 -0.617 0.000 1.177 107 Y CA -0.195 57.533 58.100 -0.620 0.000 1.305 107 Y CB -0.689 37.072 38.460 -1.165 0.000 1.047 107 Y HN -0.033 nan 8.280 nan 0.000 0.522 108 R N 1.857 122.189 120.500 -0.279 0.000 2.570 108 R HA -0.029 4.311 4.340 -0.000 0.000 0.277 108 R C 0.361 176.436 176.300 -0.375 0.000 1.039 108 R CA 0.352 56.318 56.100 -0.223 0.000 1.065 108 R CB 0.011 30.226 30.300 -0.142 0.000 0.964 108 R HN 0.349 nan 8.270 nan 0.000 0.428 109 N N 0.645 118.872 118.700 -0.788 0.000 2.741 109 N HA -0.275 4.465 4.740 -0.000 0.000 0.250 109 N C -0.831 174.168 175.510 -0.851 0.000 1.115 109 N CA 0.857 53.052 53.050 -1.426 0.000 0.724 109 N CB -1.544 36.562 38.487 -0.635 0.000 1.090 109 N HN 0.565 nan 8.380 nan 0.000 0.558 110 Y N 3.006 122.930 120.300 -0.628 0.000 2.544 110 Y HA 0.159 4.708 4.550 -0.001 0.000 0.330 110 Y C -1.668 174.166 175.900 -0.111 0.000 1.136 110 Y CA -1.127 56.815 58.100 -0.264 0.000 1.417 110 Y CB 0.646 39.012 38.460 -0.157 0.000 1.229 110 Y HN 0.064 nan 8.280 nan 0.000 0.532 111 P HA 0.018 nan 4.420 nan 0.000 0.276 111 P C -0.279 176.967 177.300 -0.090 0.000 1.230 111 P CA 0.030 63.029 63.100 -0.169 0.000 0.776 111 P CB 1.370 32.925 31.700 -0.240 0.000 0.888 112 D N 2.760 123.195 120.400 0.060 0.000 2.182 112 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 112 D C 1.645 177.951 176.300 0.011 0.000 0.986 112 D CA 0.833 54.866 54.000 0.055 0.000 0.847 112 D CB -0.374 40.451 40.800 0.043 0.000 0.942 112 D HN 0.354 nan 8.370 nan 0.000 0.467 113 I N -0.034 120.523 120.570 -0.022 0.000 2.423 113 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 113 I C 1.362 177.463 176.117 -0.026 0.000 1.151 113 I CA 0.946 62.230 61.300 -0.026 0.000 1.421 113 I CB 0.089 38.067 38.000 -0.037 0.000 1.079 113 I HN 0.147 nan 8.210 nan 0.000 0.431 114 L N -0.009 121.177 121.223 -0.061 0.000 2.591 114 L HA 0.022 4.362 4.340 -0.000 0.000 0.228 114 L C 0.797 177.751 176.870 0.141 0.000 1.133 114 L CA -0.239 54.598 54.840 -0.005 0.000 0.880 114 L CB -0.276 41.699 42.059 -0.140 0.000 1.033 114 L HN 0.265 nan 8.230 nan 0.000 0.450 115 c N 1.941 120.620 118.600 0.132 0.000 2.615 115 c HA 0.092 4.662 4.570 -0.000 0.000 0.503 115 c C 1.812 175.934 174.090 0.054 0.000 1.039 115 c CA -0.480 55.917 56.329 0.112 0.000 1.226 115 c CB -1.484 41.065 42.510 0.065 0.000 1.447 115 c HN 0.460 nan 8.230 nan 0.000 0.572 116 K N -0.679 119.755 120.400 0.057 0.000 2.374 116 K HA 0.236 4.556 4.320 -0.000 0.000 0.202 116 K C -0.107 176.513 176.600 0.033 0.000 1.040 116 K CA -0.150 56.159 56.287 0.037 0.000 1.085 116 K CB 0.659 33.178 32.500 0.032 0.000 0.873 116 K HN 0.404 nan 8.250 nan 0.000 0.539 117 E N 2.151 122.373 120.200 0.036 0.000 2.371 117 E HA 0.039 4.389 4.350 -0.000 0.000 0.257 117 E C -0.694 175.926 176.600 0.034 0.000 1.134 117 E CA -0.450 55.968 56.400 0.029 0.000 0.919 117 E CB 0.640 30.353 29.700 0.022 0.000 1.025 117 E HN 0.120 nan 8.360 nan 0.000 0.438 118 E N 0.665 120.882 120.200 0.029 0.000 2.493 118 E HA -0.006 4.344 4.350 -0.000 0.000 0.255 118 E C -0.877 175.753 176.600 0.049 0.000 0.999 118 E CA 0.222 56.644 56.400 0.035 0.000 0.934 118 E CB 0.281 29.997 29.700 0.027 0.000 0.940 118 E HN 0.311 nan 8.360 nan 0.000 0.473 119 S N 4.131 119.877 115.700 0.076 0.000 2.537 119 S HA -0.057 4.413 4.470 -0.000 0.000 0.286 119 S C 0.101 174.765 174.600 0.107 0.000 1.299 119 S CA -0.242 58.034 58.200 0.127 0.000 1.067 119 S CB 0.406 63.708 63.200 0.171 0.000 0.864 119 S HN 0.624 nan 8.310 nan 0.000 0.494 120 E N 2.242 122.479 120.200 0.062 0.000 2.414 120 E HA 0.003 4.352 4.350 -0.000 0.000 0.263 120 E C -0.490 176.220 176.600 0.182 0.000 1.000 120 E CA 0.017 56.409 56.400 -0.012 0.000 0.914 120 E CB 0.398 29.861 29.700 -0.395 0.000 0.948 120 E HN 0.360 nan 8.360 nan 0.000 0.444 121 K N 3.144 123.637 120.400 0.154 0.000 2.174 121 K HA 0.221 4.540 4.320 -0.000 0.000 0.275 121 K C -0.292 176.449 176.600 0.236 0.000 1.015 121 K CA -0.889 55.500 56.287 0.171 0.000 0.933 121 K CB 0.976 33.530 32.500 0.091 0.000 1.025 121 K HN 0.472 nan 8.250 nan 0.000 0.463 122 c N 0.000 118.679 118.600 0.132 0.000 2.653 122 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 122 c CA 0.000 56.333 56.329 0.007 0.000 1.963 122 c CB 0.000 42.430 42.510 -0.133 0.000 2.134 122 c HN 0.000 nan 8.230 nan 0.000 0.568