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 3gyz_1_A DATA FIRST_RESID 9 DATA SEQUENCE ESISTAVIDA INSGATLKDI NAIPDDMMDD IYSYAYDFYN KGRIEEAEVF DATA SEQUENCE FRFLCIYDFY NVDYIMGLAA IYQIKEQFQQ AADLYAVAFA LGKNDYTPVF DATA SEQUENCE HTGQCQLRLK APLKAKECFE LVIQHSNDEK LKIKAQSYLD AIQ 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.596 176.600 -0.007 0.000 1.382 9 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 9 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 10 S N 0.672 116.368 115.700 -0.007 0.000 2.489 10 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 10 S C 1.949 176.545 174.600 -0.007 0.000 0.995 10 S CA 0.671 58.867 58.200 -0.007 0.000 0.934 10 S CB -0.147 63.049 63.200 -0.006 0.000 0.771 10 S HN 0.412 nan 8.310 nan 0.000 0.522 11 I N 3.569 124.135 120.570 -0.006 0.000 2.142 11 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 11 I C 3.044 179.157 176.117 -0.007 0.000 1.078 11 I CA 1.892 63.189 61.300 -0.006 0.000 1.343 11 I CB -1.784 36.213 38.000 -0.004 0.000 1.046 11 I HN 0.577 nan 8.210 nan 0.000 0.405 12 S N -0.253 115.443 115.700 -0.008 0.000 2.382 12 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 12 S C 1.971 176.563 174.600 -0.012 0.000 1.027 12 S CA 1.794 59.988 58.200 -0.009 0.000 0.991 12 S CB -1.007 62.187 63.200 -0.010 0.000 0.823 12 S HN 0.412 nan 8.310 nan 0.000 0.469 13 T N 2.363 116.910 114.554 -0.012 0.000 2.833 13 T HA 0.139 4.488 4.350 -0.000 0.000 0.269 13 T C 2.157 176.848 174.700 -0.014 0.000 1.054 13 T CA 1.259 63.351 62.100 -0.014 0.000 1.135 13 T CB -0.679 68.181 68.868 -0.013 0.000 0.869 13 T HN 0.646 nan 8.240 nan 0.000 0.466 14 A N 0.908 123.722 122.820 -0.011 0.000 1.897 14 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 14 A C 2.554 180.132 177.584 -0.011 0.000 1.181 14 A CA 1.057 53.088 52.037 -0.010 0.000 0.620 14 A CB -0.894 18.101 19.000 -0.008 0.000 0.821 14 A HN 0.340 nan 8.150 nan 0.000 0.443 15 V N 0.715 120.623 119.914 -0.010 0.000 2.255 15 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 15 V C 2.444 178.529 176.094 -0.014 0.000 1.051 15 V CA 1.903 64.197 62.300 -0.010 0.000 1.018 15 V CB -0.679 31.139 31.823 -0.008 0.000 0.641 15 V HN 0.507 nan 8.190 nan 0.000 0.445 16 I N 0.258 120.817 120.570 -0.017 0.000 2.252 16 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 16 I C 2.286 178.388 176.117 -0.025 0.000 1.102 16 I CA 1.575 62.860 61.300 -0.024 0.000 1.385 16 I CB -1.376 36.606 38.000 -0.030 0.000 1.064 16 I HN 0.347 nan 8.210 nan 0.000 0.414 17 D N 1.188 121.575 120.400 -0.021 0.000 2.144 17 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 17 D C 2.286 178.575 176.300 -0.018 0.000 0.984 17 D CA 1.542 55.530 54.000 -0.020 0.000 0.834 17 D CB -0.065 40.725 40.800 -0.016 0.000 0.955 17 D HN 0.299 nan 8.370 nan 0.000 0.465 18 A N 0.554 123.365 122.820 -0.015 0.000 1.902 18 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 18 A C 2.357 179.932 177.584 -0.015 0.000 1.181 18 A CA 0.857 52.886 52.037 -0.013 0.000 0.623 18 A CB -0.660 18.333 19.000 -0.011 0.000 0.818 18 A HN 0.200 nan 8.150 nan 0.000 0.443 19 I N -0.021 120.539 120.570 -0.017 0.000 2.315 19 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 19 I C 1.532 177.636 176.117 -0.023 0.000 1.117 19 I CA 0.929 62.218 61.300 -0.018 0.000 1.404 19 I CB -0.325 37.664 38.000 -0.017 0.000 1.071 19 I HN 0.255 nan 8.210 nan 0.000 0.419 20 N N 0.369 119.052 118.700 -0.028 0.000 2.515 20 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 20 N C 1.869 177.364 175.510 -0.024 0.000 1.109 20 N CA 1.105 54.136 53.050 -0.032 0.000 0.903 20 N CB -0.088 38.376 38.487 -0.037 0.000 0.969 20 N HN 0.364 nan 8.380 nan 0.000 0.450 21 S N -1.165 114.523 115.700 -0.019 0.000 2.489 21 S HA 0.090 4.560 4.470 -0.000 0.000 0.228 21 S C 1.150 175.742 174.600 -0.013 0.000 0.995 21 S CA -0.083 58.108 58.200 -0.015 0.000 0.934 21 S CB -0.151 63.041 63.200 -0.012 0.000 0.771 21 S HN 0.169 nan 8.310 nan 0.000 0.522 22 G N 0.998 109.789 108.800 -0.014 0.000 2.332 22 G HA2 0.624 4.584 3.960 -0.000 0.000 0.310 22 G HA3 0.624 4.584 3.960 -0.000 0.000 0.310 22 G C -0.084 174.808 174.900 -0.014 0.000 1.123 22 G CA -0.421 44.672 45.100 -0.012 0.000 0.873 22 G HN 0.568 nan 8.290 nan 0.000 0.460 23 A N 2.340 125.153 122.820 -0.010 0.000 2.540 23 A HA 0.542 4.862 4.320 -0.000 0.000 0.239 23 A C 1.134 178.709 177.584 -0.015 0.000 1.061 23 A CA 0.637 52.667 52.037 -0.011 0.000 0.758 23 A CB -0.060 18.939 19.000 -0.002 0.000 0.991 23 A HN 1.276 nan 8.150 nan 0.000 0.502 24 T N 0.274 114.811 114.554 -0.028 0.000 2.948 24 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 24 T C 1.256 175.925 174.700 -0.052 0.000 1.019 24 T CA -0.649 61.425 62.100 -0.043 0.000 1.013 24 T CB 0.629 69.458 68.868 -0.065 0.000 1.117 24 T HN 0.372 nan 8.240 nan 0.000 0.533 25 L N 0.214 121.394 121.223 -0.071 0.000 2.021 25 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 25 L C 2.973 179.757 176.870 -0.144 0.000 1.074 25 L CA 1.783 56.595 54.840 -0.047 0.000 0.760 25 L CB -0.584 41.478 42.059 0.005 0.000 0.889 25 L HN 0.792 nan 8.230 nan 0.000 0.433 26 K N -0.209 119.925 120.400 -0.443 0.000 2.103 26 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 26 K C 1.699 178.234 176.600 -0.109 0.000 1.052 26 K CA 1.385 57.410 56.287 -0.437 0.000 0.945 26 K CB 0.021 32.195 32.500 -0.543 0.000 0.722 26 K HN 0.210 nan 8.250 nan 0.000 0.443 27 D N 1.064 121.412 120.400 -0.087 0.000 2.158 27 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 27 D C 1.714 178.015 176.300 0.002 0.000 0.995 27 D CA 1.343 55.323 54.000 -0.033 0.000 0.846 27 D CB -0.113 40.669 40.800 -0.030 0.000 0.941 27 D HN 0.506 nan 8.370 nan 0.000 0.456 28 I N -2.907 117.675 120.570 0.020 0.000 3.251 28 I HA -0.001 4.169 4.170 -0.000 0.000 0.277 28 I C -0.463 175.690 176.117 0.060 0.000 1.268 28 I CA 0.279 61.603 61.300 0.039 0.000 1.449 28 I CB -0.173 37.855 38.000 0.046 0.000 1.083 28 I HN -0.196 nan 8.210 nan 0.000 0.464 29 N N 2.089 120.839 118.700 0.083 0.000 2.671 29 N HA -0.186 4.554 4.740 -0.000 0.000 0.261 29 N C 0.545 176.115 175.510 0.100 0.000 1.053 29 N CA 0.903 54.014 53.050 0.101 0.000 0.732 29 N CB -0.686 37.840 38.487 0.066 0.000 0.887 29 N HN 0.749 nan 8.380 nan 0.000 0.546 30 A N -0.264 122.635 122.820 0.132 0.000 2.287 30 A HA 0.335 4.655 4.320 -0.000 0.000 0.214 30 A C 0.766 178.411 177.584 0.101 0.000 1.228 30 A CA 0.116 52.215 52.037 0.104 0.000 0.939 30 A CB 0.698 19.762 19.000 0.107 0.000 0.992 30 A HN 0.337 nan 8.150 nan 0.000 0.502 31 I N 2.196 122.845 120.570 0.133 0.000 2.339 31 I HA 0.315 4.484 4.170 -0.000 0.000 0.290 31 I C -2.466 173.689 176.117 0.063 0.000 0.994 31 I CA -2.172 59.173 61.300 0.075 0.000 1.191 31 I CB 1.523 39.535 38.000 0.019 0.000 1.343 31 I HN 0.017 nan 8.210 nan 0.000 0.458 32 P HA 0.056 nan 4.420 nan 0.000 0.268 32 P C 0.076 177.394 177.300 0.030 0.000 1.208 32 P CA -0.137 62.984 63.100 0.034 0.000 0.777 32 P CB 0.824 32.536 31.700 0.022 0.000 0.875 33 D N 0.959 121.382 120.400 0.038 0.000 2.117 33 D HA -0.158 4.481 4.640 -0.000 0.000 0.197 33 D C 1.321 177.636 176.300 0.026 0.000 0.987 33 D CA 1.393 55.417 54.000 0.039 0.000 0.829 33 D CB -0.349 40.473 40.800 0.036 0.000 0.961 33 D HN 0.564 nan 8.370 nan 0.000 0.460 34 D N 0.659 121.070 120.400 0.018 0.000 2.178 34 D HA -0.186 4.453 4.640 -0.000 0.000 0.201 34 D C 2.121 178.426 176.300 0.009 0.000 0.980 34 D CA 0.462 54.469 54.000 0.012 0.000 0.842 34 D CB -0.590 40.215 40.800 0.008 0.000 0.948 34 D HN 0.269 nan 8.370 nan 0.000 0.472 35 M N -0.659 118.944 119.600 0.005 0.000 2.099 35 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 35 M C 2.131 178.427 176.300 -0.006 0.000 1.067 35 M CA 1.122 56.419 55.300 -0.004 0.000 1.124 35 M CB -0.053 32.537 32.600 -0.016 0.000 1.353 35 M HN -0.118 nan 8.290 nan 0.000 0.410 36 M N 1.311 120.905 119.600 -0.010 0.000 2.082 36 M HA -0.254 4.226 4.480 -0.000 0.000 0.258 36 M C 1.436 177.776 176.300 0.066 0.000 1.069 36 M CA 2.030 57.333 55.300 0.004 0.000 1.102 36 M CB -0.759 31.846 32.600 0.007 0.000 1.336 36 M HN 0.307 nan 8.290 nan 0.000 0.404 37 D N -0.095 120.340 120.400 0.059 0.000 2.117 37 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 37 D C 1.651 177.975 176.300 0.040 0.000 0.987 37 D CA 1.404 55.452 54.000 0.078 0.000 0.829 37 D CB -0.569 40.254 40.800 0.039 0.000 0.961 37 D HN 0.360 nan 8.370 nan 0.000 0.460 38 D N 0.409 120.803 120.400 -0.009 0.000 2.117 38 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 38 D C 2.318 178.586 176.300 -0.054 0.000 0.987 38 D CA 0.375 54.334 54.000 -0.068 0.000 0.829 38 D CB -0.257 40.556 40.800 0.022 0.000 0.961 38 D HN 0.275 nan 8.370 nan 0.000 0.460 39 I N -0.068 120.495 120.570 -0.012 0.000 2.179 39 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 39 I C 2.323 178.358 176.117 -0.138 0.000 1.088 39 I CA 0.893 62.148 61.300 -0.075 0.000 1.357 39 I CB -0.283 37.687 38.000 -0.050 0.000 1.051 39 I HN -0.000 nan 8.210 nan 0.000 0.409 40 Y N 1.785 121.975 120.300 -0.184 0.000 2.128 40 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 40 Y C 2.773 178.558 175.900 -0.192 0.000 1.154 40 Y CA 1.878 59.858 58.100 -0.199 0.000 1.149 40 Y CB -0.405 38.058 38.460 0.006 0.000 0.976 40 Y HN 0.067 nan 8.280 nan 0.000 0.505 41 S N -0.521 115.021 115.700 -0.264 0.000 2.370 41 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 41 S C 1.781 176.075 174.600 -0.509 0.000 1.033 41 S CA 1.726 59.696 58.200 -0.384 0.000 1.011 41 S CB -0.796 62.169 63.200 -0.392 0.000 0.852 41 S HN 0.621 nan 8.310 nan 0.000 0.457 42 Y N 1.551 121.559 120.300 -0.488 0.000 2.220 42 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 42 Y C 2.753 177.897 175.900 -1.260 0.000 1.129 42 Y CA 0.628 58.193 58.100 -0.892 0.000 1.161 42 Y CB -0.524 37.377 38.460 -0.932 0.000 0.997 42 Y HN 0.271 nan 8.280 nan 0.000 0.522 43 A N -0.271 122.123 122.820 -0.710 0.000 1.883 43 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 43 A C 1.998 179.485 177.584 -0.161 0.000 1.186 43 A CA 1.931 53.657 52.037 -0.518 0.000 0.624 43 A CB -1.395 17.055 19.000 -0.916 0.000 0.822 43 A HN 0.594 nan 8.150 nan 0.000 0.444 44 Y N 1.317 121.392 120.300 -0.376 0.000 2.145 44 Y HA -0.220 4.329 4.550 -0.000 0.000 0.286 44 Y C 1.911 177.837 175.900 0.043 0.000 1.145 44 Y CA 2.010 60.082 58.100 -0.045 0.000 1.148 44 Y CB -0.319 37.914 38.460 -0.378 0.000 0.981 44 Y HN 0.385 nan 8.280 nan 0.000 0.507 45 D N -0.304 120.011 120.400 -0.142 0.000 2.149 45 D HA -0.222 4.417 4.640 -0.000 0.000 0.198 45 D C 2.280 178.643 176.300 0.105 0.000 0.990 45 D CA 1.641 55.584 54.000 -0.095 0.000 0.839 45 D CB -0.802 39.960 40.800 -0.064 0.000 0.948 45 D HN 0.465 nan 8.370 nan 0.000 0.460 46 F N -0.312 119.696 119.950 0.097 0.000 2.134 46 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 46 F C 2.404 178.273 175.800 0.114 0.000 1.097 46 F CA 0.367 58.435 58.000 0.113 0.000 1.264 46 F CB -0.397 38.705 39.000 0.170 0.000 1.001 46 F HN -0.015 nan 8.300 nan 0.000 0.479 47 Y N 1.921 122.357 120.300 0.227 0.000 2.049 47 Y HA -0.316 4.234 4.550 -0.000 0.000 0.277 47 Y C 2.260 178.160 175.900 0.000 0.000 1.143 47 Y CA 1.784 59.954 58.100 0.117 0.000 1.115 47 Y CB -0.703 37.834 38.460 0.128 0.000 0.975 47 Y HN -0.100 nan 8.280 nan 0.000 0.487 48 N N 0.635 119.165 118.700 -0.283 0.000 2.405 48 N HA -0.189 4.551 4.740 -0.000 0.000 0.189 48 N C 0.964 176.361 175.510 -0.190 0.000 1.021 48 N CA 1.617 54.475 53.050 -0.318 0.000 0.891 48 N CB -0.255 38.075 38.487 -0.261 0.000 0.955 48 N HN 0.474 nan 8.380 nan 0.000 0.443 49 K N -1.259 119.087 120.400 -0.091 0.000 2.413 49 K HA 0.210 4.530 4.320 -0.000 0.000 0.204 49 K C 0.692 177.270 176.600 -0.037 0.000 1.041 49 K CA 0.245 56.513 56.287 -0.031 0.000 1.082 49 K CB 0.713 33.243 32.500 0.049 0.000 0.871 49 K HN 0.114 nan 8.250 nan 0.000 0.535 50 G N 1.801 110.550 108.800 -0.084 0.000 2.179 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 50 G C -0.109 174.785 174.900 -0.011 0.000 0.977 50 G CA -0.120 44.937 45.100 -0.071 0.000 0.641 50 G HN 0.274 nan 8.290 nan 0.000 0.533 51 R N 0.604 121.125 120.500 0.036 0.000 2.608 51 R HA 0.399 4.739 4.340 -0.000 0.000 0.277 51 R C 1.416 177.782 176.300 0.110 0.000 1.341 51 R CA -0.656 55.464 56.100 0.033 0.000 1.199 51 R CB 0.150 30.424 30.300 -0.043 0.000 1.156 51 R HN 0.210 nan 8.270 nan 0.000 0.558 52 I N 1.703 122.324 120.570 0.085 0.000 2.333 52 I HA -0.168 4.002 4.170 -0.000 0.000 0.246 52 I C 1.698 177.886 176.117 0.118 0.000 1.106 52 I CA 1.393 62.770 61.300 0.129 0.000 1.411 52 I CB -0.389 37.663 38.000 0.088 0.000 1.082 52 I HN 0.530 nan 8.210 nan 0.000 0.420 53 E N 1.036 121.272 120.200 0.060 0.000 2.110 53 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 53 E C 1.854 178.472 176.600 0.029 0.000 0.988 53 E CA 1.301 57.720 56.400 0.031 0.000 0.804 53 E CB -0.154 29.544 29.700 -0.003 0.000 0.745 53 E HN 0.619 nan 8.360 nan 0.000 0.458 54 E N 1.255 121.489 120.200 0.057 0.000 2.076 54 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 54 E C 2.250 179.073 176.600 0.371 0.000 0.979 54 E CA 0.789 57.255 56.400 0.111 0.000 0.807 54 E CB -0.179 29.529 29.700 0.014 0.000 0.761 54 E HN 0.229 nan 8.360 nan 0.000 0.454 55 A N 2.049 125.144 122.820 0.458 0.000 1.933 55 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 55 A C 2.147 179.997 177.584 0.443 0.000 1.175 55 A CA 1.754 54.137 52.037 0.576 0.000 0.628 55 A CB -0.538 18.823 19.000 0.602 0.000 0.814 55 A HN 0.316 nan 8.150 nan 0.000 0.444 56 E N -0.213 120.128 120.200 0.235 0.000 2.051 56 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 56 E C 1.906 178.544 176.600 0.062 0.000 0.991 56 E CA 1.557 58.021 56.400 0.107 0.000 0.799 56 E CB -0.163 29.554 29.700 0.029 0.000 0.748 56 E HN 0.315 nan 8.360 nan 0.000 0.449 57 V N 0.524 120.402 119.914 -0.061 0.000 2.287 57 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 57 V C 2.100 178.075 176.094 -0.198 0.000 1.053 57 V CA 1.959 64.122 62.300 -0.229 0.000 1.027 57 V CB -0.636 30.884 31.823 -0.505 0.000 0.646 57 V HN 0.291 nan 8.190 nan 0.000 0.447 58 F N -1.246 118.783 119.950 0.132 0.000 2.259 58 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 58 F C 2.075 177.897 175.800 0.038 0.000 1.088 58 F CA 1.102 59.153 58.000 0.086 0.000 1.358 58 F CB -0.858 38.143 39.000 0.002 0.000 1.040 58 F HN 0.054 nan 8.300 nan 0.000 0.505 59 F N -0.008 120.054 119.950 0.186 0.000 2.206 59 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 59 F C 2.652 178.453 175.800 0.001 0.000 1.090 59 F CA 0.982 59.016 58.000 0.058 0.000 1.323 59 F CB -0.295 38.704 39.000 -0.001 0.000 1.028 59 F HN -0.224 nan 8.300 nan 0.000 0.492 60 R N -0.106 120.509 120.500 0.191 0.000 2.081 60 R HA -0.226 4.113 4.340 -0.000 0.000 0.235 60 R C 2.339 178.704 176.300 0.108 0.000 1.131 60 R CA 1.783 57.955 56.100 0.120 0.000 0.960 60 R CB -0.696 29.659 30.300 0.092 0.000 0.856 60 R HN 0.314 nan 8.270 nan 0.000 0.436 61 F N 1.517 121.489 119.950 0.037 0.000 2.065 61 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 61 F C 1.774 177.596 175.800 0.036 0.000 1.112 61 F CA 1.658 59.685 58.000 0.045 0.000 1.212 61 F CB -0.525 38.506 39.000 0.052 0.000 0.975 61 F HN -0.004 nan 8.300 nan 0.000 0.476 62 L N -0.475 120.528 121.223 -0.367 0.000 2.042 62 L HA -0.320 4.020 4.340 -0.000 0.000 0.210 62 L C 2.683 179.344 176.870 -0.349 0.000 1.076 62 L CA 1.591 56.032 54.840 -0.664 0.000 0.749 62 L CB -1.153 40.359 42.059 -0.912 0.000 0.893 62 L HN 0.308 nan 8.230 nan 0.000 0.432 63 C N -0.237 119.019 119.300 -0.073 0.000 2.411 63 C HA -0.147 4.313 4.460 -0.000 0.000 0.279 63 C C 2.704 177.784 174.990 0.151 0.000 1.288 63 C CA 0.490 59.579 59.018 0.119 0.000 1.764 63 C CB -0.759 27.072 27.740 0.150 0.000 1.974 63 C HN 0.440 nan 8.230 nan 0.000 0.498 64 I N -0.849 119.726 120.570 0.008 0.000 2.353 64 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 64 I C 2.413 178.509 176.117 -0.034 0.000 1.119 64 I CA 1.453 62.754 61.300 0.000 0.000 1.417 64 I CB -0.427 37.565 38.000 -0.012 0.000 1.078 64 I HN 0.342 nan 8.210 nan 0.000 0.421 65 Y N 0.963 121.076 120.300 -0.311 0.000 2.200 65 Y HA -0.153 4.396 4.550 -0.000 0.000 0.290 65 Y C 0.820 176.724 175.900 0.007 0.000 1.137 65 Y CA 1.296 59.257 58.100 -0.230 0.000 1.163 65 Y CB 0.310 38.473 38.460 -0.496 0.000 0.988 65 Y HN 0.039 nan 8.280 nan 0.000 0.518 66 D N -0.834 119.680 120.400 0.190 0.000 2.364 66 D HA 0.010 4.649 4.640 -0.000 0.000 0.251 66 D C -0.024 176.427 176.300 0.253 0.000 1.282 66 D CA -0.454 53.675 54.000 0.215 0.000 0.927 66 D CB -0.494 40.484 40.800 0.296 0.000 1.267 66 D HN 0.207 nan 8.370 nan 0.000 0.531 67 F N 1.824 121.741 119.950 -0.056 0.000 2.408 67 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 67 F C 0.596 176.148 175.800 -0.413 0.000 1.090 67 F CA 1.144 58.986 58.000 -0.264 0.000 1.427 67 F CB 0.197 38.912 39.000 -0.475 0.000 1.070 67 F HN 0.353 nan 8.300 nan 0.000 0.549 68 Y N -1.168 119.169 120.300 0.062 0.000 2.493 68 Y HA 0.128 4.678 4.550 -0.000 0.000 0.275 68 Y C 0.569 176.394 175.900 -0.125 0.000 1.183 68 Y CA -0.406 57.670 58.100 -0.039 0.000 1.258 68 Y CB -0.608 37.853 38.460 0.001 0.000 1.108 68 Y HN -0.108 nan 8.280 nan 0.000 0.521 69 N N 0.829 119.472 118.700 -0.095 0.000 2.462 69 N HA 0.078 4.818 4.740 -0.000 0.000 0.242 69 N C 0.921 176.274 175.510 -0.262 0.000 1.010 69 N CA 0.144 53.023 53.050 -0.284 0.000 0.939 69 N CB 1.336 39.399 38.487 -0.707 0.000 1.127 69 N HN 0.030 nan 8.380 nan 0.000 0.509 70 V N 2.873 122.666 119.914 -0.201 0.000 2.380 70 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 70 V C 1.496 177.532 176.094 -0.097 0.000 1.063 70 V CA 1.647 63.866 62.300 -0.135 0.000 1.055 70 V CB -0.335 31.435 31.823 -0.087 0.000 0.657 70 V HN 0.589 nan 8.190 nan 0.000 0.455 71 D N -0.980 119.325 120.400 -0.159 0.000 2.178 71 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 71 D C 2.073 178.511 176.300 0.231 0.000 0.980 71 D CA 1.495 55.473 54.000 -0.038 0.000 0.842 71 D CB -0.234 40.418 40.800 -0.247 0.000 0.948 71 D HN 0.616 nan 8.370 nan 0.000 0.472 72 Y N 0.338 120.667 120.300 0.049 0.000 2.184 72 Y HA -0.118 4.431 4.550 -0.000 0.000 0.290 72 Y C 2.516 178.432 175.900 0.027 0.000 1.129 72 Y CA -0.135 58.071 58.100 0.176 0.000 1.144 72 Y CB 0.081 38.584 38.460 0.072 0.000 0.995 72 Y HN -0.090 nan 8.280 nan 0.000 0.513 73 I N -0.166 120.436 120.570 0.052 0.000 2.163 73 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 73 I C 2.187 178.209 176.117 -0.160 0.000 1.085 73 I CA 1.563 62.785 61.300 -0.129 0.000 1.347 73 I CB -0.883 36.971 38.000 -0.244 0.000 1.044 73 I HN 0.369 nan 8.210 nan 0.000 0.408 74 M N 0.383 119.927 119.600 -0.093 0.000 2.254 74 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 74 M C 2.386 178.532 176.300 -0.256 0.000 1.066 74 M CA 1.368 56.620 55.300 -0.079 0.000 1.123 74 M CB -1.721 30.907 32.600 0.046 0.000 1.388 74 M HN 0.267 nan 8.290 nan 0.000 0.425 75 G N 0.456 109.051 108.800 -0.341 0.000 2.446 75 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 75 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 75 G C 1.510 175.739 174.900 -1.118 0.000 1.168 75 G CA 0.709 45.198 45.100 -1.019 0.000 0.771 75 G HN 0.383 nan 8.290 nan 0.000 0.551 76 L N 1.242 122.041 121.223 -0.707 0.000 2.109 76 L HA 0.327 4.667 4.340 -0.000 0.000 0.207 76 L C 3.058 179.551 176.870 -0.628 0.000 1.086 76 L CA 1.757 56.237 54.840 -0.600 0.000 0.760 76 L CB -0.803 41.044 42.059 -0.354 0.000 0.910 76 L HN 0.242 nan 8.230 nan 0.000 0.437 77 A N -0.318 122.193 122.820 -0.515 0.000 1.908 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 77 A C 2.445 179.726 177.584 -0.505 0.000 1.181 77 A CA 1.988 53.648 52.037 -0.629 0.000 0.627 77 A CB -1.112 17.229 19.000 -1.098 0.000 0.818 77 A HN 0.543 nan 8.150 nan 0.000 0.445 78 A N -0.349 122.233 122.820 -0.397 0.000 1.930 78 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 78 A C 2.111 179.608 177.584 -0.145 0.000 1.175 78 A CA 1.382 53.299 52.037 -0.200 0.000 0.627 78 A CB -0.559 18.261 19.000 -0.301 0.000 0.815 78 A HN 0.489 nan 8.150 nan 0.000 0.443 79 I N -1.672 118.713 120.570 -0.309 0.000 2.163 79 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 79 I C 2.407 178.477 176.117 -0.078 0.000 1.085 79 I CA 1.664 62.876 61.300 -0.147 0.000 1.347 79 I CB -0.477 37.365 38.000 -0.263 0.000 1.044 79 I HN 0.458 nan 8.210 nan 0.000 0.408 80 Y N 0.330 120.552 120.300 -0.131 0.000 2.165 80 Y HA -0.359 4.191 4.550 -0.000 0.000 0.286 80 Y C 2.861 178.651 175.900 -0.184 0.000 1.155 80 Y CA 1.245 59.256 58.100 -0.149 0.000 1.164 80 Y CB -0.285 38.075 38.460 -0.167 0.000 0.978 80 Y HN 0.262 nan 8.280 nan 0.000 0.513 81 Q N 0.802 120.631 119.800 0.049 0.000 2.030 81 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 81 Q C 2.125 178.119 176.000 -0.011 0.000 0.986 81 Q CA 2.115 57.953 55.803 0.058 0.000 0.843 81 Q CB -0.306 28.577 28.738 0.243 0.000 0.904 81 Q HN 0.541 nan 8.270 nan 0.000 0.420 82 I N 0.475 121.081 120.570 0.060 0.000 2.335 82 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 82 I C 1.860 177.976 176.117 -0.002 0.000 1.129 82 I CA 1.259 62.599 61.300 0.067 0.000 1.402 82 I CB -0.127 37.950 38.000 0.128 0.000 1.069 82 I HN 0.143 nan 8.210 nan 0.000 0.424 83 K N 0.826 121.207 120.400 -0.032 0.000 2.487 83 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 83 K C -0.038 176.445 176.600 -0.196 0.000 1.027 83 K CA 0.234 56.487 56.287 -0.057 0.000 1.054 83 K CB 0.093 32.602 32.500 0.015 0.000 0.824 83 K HN 0.257 nan 8.250 nan 0.000 0.510 84 E N 0.137 120.069 120.200 -0.447 0.000 2.637 84 E HA -0.248 4.102 4.350 -0.000 0.000 0.265 84 E C -0.798 175.272 176.600 -0.884 0.000 1.073 84 E CA 0.378 56.156 56.400 -1.036 0.000 0.778 84 E CB -1.656 27.799 29.700 -0.409 0.000 1.362 84 E HN 0.442 nan 8.360 nan 0.000 0.413 85 Q N -0.230 119.229 119.800 -0.569 0.000 2.963 85 Q HA 0.254 4.594 4.340 -0.000 0.000 0.262 85 Q C 0.500 176.331 176.000 -0.281 0.000 1.318 85 Q CA -0.320 55.277 55.803 -0.344 0.000 1.089 85 Q CB 0.031 28.610 28.738 -0.266 0.000 1.424 85 Q HN 0.274 nan 8.270 nan 0.000 0.560 86 F N 0.149 120.098 119.950 -0.001 0.000 2.186 86 F HA -0.218 4.308 4.527 -0.000 0.000 0.299 86 F C 2.439 178.240 175.800 0.001 0.000 1.090 86 F CA 0.736 58.751 58.000 0.024 0.000 1.307 86 F CB 0.269 39.286 39.000 0.029 0.000 1.019 86 F HN 0.402 nan 8.300 nan 0.000 0.489 87 Q N 0.853 120.724 119.800 0.118 0.000 2.046 87 Q HA -0.199 4.140 4.340 -0.000 0.000 0.200 87 Q C 2.061 178.045 176.000 -0.027 0.000 0.975 87 Q CA 1.774 57.603 55.803 0.042 0.000 0.836 87 Q CB -0.405 28.337 28.738 0.008 0.000 0.896 87 Q HN 0.431 nan 8.270 nan 0.000 0.428 88 Q N -0.612 119.098 119.800 -0.150 0.000 2.096 88 Q HA -0.152 4.187 4.340 -0.000 0.000 0.204 88 Q C 2.024 177.958 176.000 -0.110 0.000 0.982 88 Q CA 1.484 57.120 55.803 -0.278 0.000 0.850 88 Q CB -0.320 27.918 28.738 -0.833 0.000 0.901 88 Q HN 0.499 nan 8.270 nan 0.000 0.422 89 A N 1.121 123.925 122.820 -0.026 0.000 1.877 89 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 89 A C 2.320 179.881 177.584 -0.037 0.000 1.186 89 A CA 1.653 53.677 52.037 -0.022 0.000 0.620 89 A CB -0.901 18.165 19.000 0.110 0.000 0.822 89 A HN 0.410 nan 8.150 nan 0.000 0.443 90 A N 0.119 123.035 122.820 0.160 0.000 1.902 90 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 90 A C 1.751 179.409 177.584 0.123 0.000 1.181 90 A CA 1.944 54.110 52.037 0.215 0.000 0.623 90 A CB -0.634 18.445 19.000 0.131 0.000 0.818 90 A HN 0.481 nan 8.150 nan 0.000 0.443 91 D N 0.106 120.539 120.400 0.055 0.000 2.117 91 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 91 D C 1.907 178.235 176.300 0.046 0.000 0.987 91 D CA 1.047 55.076 54.000 0.048 0.000 0.829 91 D CB -0.358 40.457 40.800 0.025 0.000 0.961 91 D HN 0.464 nan 8.370 nan 0.000 0.460 92 L N -0.340 120.880 121.223 -0.006 0.000 2.156 92 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 92 L C 2.297 179.130 176.870 -0.062 0.000 1.095 92 L CA 0.672 55.472 54.840 -0.067 0.000 0.770 92 L CB -0.336 41.649 42.059 -0.123 0.000 0.914 92 L HN 0.028 nan 8.230 nan 0.000 0.439 93 Y N 0.069 120.392 120.300 0.038 0.000 2.274 93 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 93 Y C 2.612 178.546 175.900 0.057 0.000 1.145 93 Y CA 0.778 58.903 58.100 0.042 0.000 1.203 93 Y CB -0.827 37.662 38.460 0.049 0.000 0.984 93 Y HN 0.121 nan 8.280 nan 0.000 0.533 94 A N -0.530 122.410 122.820 0.199 0.000 1.898 94 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 94 A C 2.433 180.107 177.584 0.150 0.000 1.181 94 A CA 1.766 53.907 52.037 0.175 0.000 0.620 94 A CB -1.128 17.945 19.000 0.122 0.000 0.819 94 A HN 0.221 nan 8.150 nan 0.000 0.442 95 V N 0.027 119.986 119.914 0.074 0.000 2.295 95 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 95 V C 3.073 179.146 176.094 -0.035 0.000 1.049 95 V CA 1.999 64.293 62.300 -0.010 0.000 1.024 95 V CB -1.357 30.375 31.823 -0.151 0.000 0.648 95 V HN 0.613 nan 8.190 nan 0.000 0.447 96 A N -0.578 122.243 122.820 0.000 0.000 1.908 96 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 96 A C 2.175 179.807 177.584 0.080 0.000 1.181 96 A CA 2.231 54.285 52.037 0.028 0.000 0.627 96 A CB -0.816 18.254 19.000 0.117 0.000 0.818 96 A HN 0.557 nan 8.150 nan 0.000 0.445 97 F N 0.664 120.596 119.950 -0.030 0.000 2.095 97 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 97 F C 2.560 178.305 175.800 -0.092 0.000 1.104 97 F CA 1.438 59.384 58.000 -0.090 0.000 1.232 97 F CB -0.124 38.818 39.000 -0.097 0.000 0.987 97 F HN 0.274 nan 8.300 nan 0.000 0.475 98 A N 0.405 123.142 122.820 -0.138 0.000 1.972 98 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 98 A C 2.131 179.602 177.584 -0.189 0.000 1.169 98 A CA 1.526 53.426 52.037 -0.229 0.000 0.635 98 A CB -1.055 17.912 19.000 -0.055 0.000 0.810 98 A HN 0.517 nan 8.150 nan 0.000 0.446 99 L N -0.622 120.530 121.223 -0.119 0.000 2.217 99 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 99 L C 1.711 178.511 176.870 -0.117 0.000 1.107 99 L CA 0.227 55.018 54.840 -0.082 0.000 0.783 99 L CB -0.619 41.396 42.059 -0.072 0.000 0.919 99 L HN 0.448 nan 8.230 nan 0.000 0.442 100 G N 0.508 109.208 108.800 -0.166 0.000 2.504 100 G HA2 0.258 4.217 3.960 -0.000 0.000 0.288 100 G HA3 0.258 4.217 3.960 -0.000 0.000 0.288 100 G C -0.165 174.626 174.900 -0.183 0.000 1.182 100 G CA -0.533 44.484 45.100 -0.138 0.000 0.894 100 G HN 0.106 nan 8.290 nan 0.000 0.521 101 K N 1.428 121.765 120.400 -0.105 0.000 2.229 101 K HA 0.132 4.452 4.320 -0.000 0.000 0.247 101 K C -0.302 176.274 176.600 -0.040 0.000 1.117 101 K CA -0.671 55.568 56.287 -0.080 0.000 1.036 101 K CB -0.029 32.446 32.500 -0.042 0.000 1.654 101 K HN 0.521 nan 8.250 nan 0.000 0.405 102 N N 1.064 119.715 118.700 -0.082 0.000 2.714 102 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 102 N C -0.717 174.882 175.510 0.148 0.000 1.117 102 N CA 1.290 54.385 53.050 0.074 0.000 0.719 102 N CB -0.861 37.747 38.487 0.201 0.000 1.081 102 N HN 0.750 nan 8.380 nan 0.000 0.557 103 D N -0.352 120.058 120.400 0.017 0.000 2.249 103 D HA 0.199 4.839 4.640 -0.000 0.000 0.246 103 D C 0.375 176.706 176.300 0.052 0.000 1.114 103 D CA -0.250 53.816 54.000 0.110 0.000 0.854 103 D CB 0.292 41.137 40.800 0.075 0.000 1.132 103 D HN 0.153 nan 8.370 nan 0.000 0.461 104 Y N 1.695 122.094 120.300 0.165 0.000 2.458 104 Y HA 0.046 4.595 4.550 -0.000 0.000 0.256 104 Y C 2.260 178.189 175.900 0.049 0.000 1.159 104 Y CA -0.062 58.105 58.100 0.111 0.000 1.261 104 Y CB 0.630 39.140 38.460 0.084 0.000 1.119 104 Y HN 0.364 nan 8.280 nan 0.000 0.524 105 T N 1.483 116.125 114.554 0.147 0.000 2.665 105 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 105 T C -0.527 174.204 174.700 0.050 0.000 1.035 105 T CA 1.669 63.825 62.100 0.094 0.000 1.151 105 T CB -1.277 67.677 68.868 0.144 0.000 0.862 105 T HN 0.240 nan 8.240 nan 0.000 0.438 106 P HA 0.013 nan 4.420 nan 0.000 0.217 106 P C 1.679 178.858 177.300 -0.202 0.000 1.150 106 P CA 0.677 63.769 63.100 -0.013 0.000 0.832 106 P CB -0.337 31.485 31.700 0.203 0.000 0.787 107 V N -0.372 119.406 119.914 -0.226 0.000 2.407 107 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 107 V C 2.387 178.327 176.094 -0.256 0.000 1.055 107 V CA 1.834 63.942 62.300 -0.320 0.000 1.049 107 V CB -1.455 30.146 31.823 -0.371 0.000 0.662 107 V HN 0.003 nan 8.190 nan 0.000 0.455 108 F N 0.539 120.318 119.950 -0.284 0.000 2.084 108 F HA -0.201 4.325 4.527 -0.000 0.000 0.296 108 F C 2.639 178.206 175.800 -0.390 0.000 1.111 108 F CA 2.014 59.851 58.000 -0.271 0.000 1.224 108 F CB -0.407 38.448 39.000 -0.241 0.000 0.991 108 F HN 0.216 nan 8.300 nan 0.000 0.471 109 H N -0.232 118.541 119.070 -0.496 0.000 2.387 109 H HA -0.115 4.440 4.556 -0.000 0.000 0.299 109 H C 2.249 177.187 175.328 -0.650 0.000 1.090 109 H CA 1.837 57.431 56.048 -0.757 0.000 1.332 109 H CB -1.053 28.028 29.762 -1.134 0.000 1.386 109 H HN 0.304 nan 8.280 nan 0.000 0.516 110 T N 0.082 114.358 114.554 -0.463 0.000 2.684 110 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 110 T C 2.369 176.825 174.700 -0.407 0.000 1.036 110 T CA 1.376 63.326 62.100 -0.251 0.000 1.148 110 T CB -0.752 67.998 68.868 -0.196 0.000 0.863 110 T HN 0.571 nan 8.240 nan 0.000 0.436 111 G N 1.161 109.529 108.800 -0.720 0.000 2.476 111 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 111 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 111 G C 1.508 175.955 174.900 -0.755 0.000 1.164 111 G CA 0.968 45.346 45.100 -1.203 0.000 0.768 111 G HN 0.530 nan 8.290 nan 0.000 0.560 112 Q N -0.586 118.860 119.800 -0.590 0.000 2.084 112 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 112 Q C 2.805 178.665 176.000 -0.233 0.000 0.978 112 Q CA 1.438 57.039 55.803 -0.337 0.000 0.844 112 Q CB -0.396 28.140 28.738 -0.335 0.000 0.898 112 Q HN 0.540 nan 8.270 nan 0.000 0.426 113 C N 0.923 120.131 119.300 -0.154 0.000 2.432 113 C HA -0.128 4.331 4.460 -0.000 0.000 0.277 113 C C 2.611 177.504 174.990 -0.160 0.000 1.249 113 C CA 0.516 59.499 59.018 -0.059 0.000 1.725 113 C CB -0.773 27.083 27.740 0.194 0.000 2.028 113 C HN 0.517 nan 8.230 nan 0.000 0.477 114 Q N 0.194 119.891 119.800 -0.171 0.000 2.135 114 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 114 Q C 2.183 178.097 176.000 -0.143 0.000 0.981 114 Q CA 1.185 56.899 55.803 -0.149 0.000 0.856 114 Q CB -0.745 27.884 28.738 -0.182 0.000 0.902 114 Q HN 0.606 nan 8.270 nan 0.000 0.425 115 L N 1.152 122.283 121.223 -0.153 0.000 2.027 115 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 115 L C 2.192 178.976 176.870 -0.143 0.000 1.074 115 L CA 1.705 56.499 54.840 -0.076 0.000 0.745 115 L CB -0.382 41.702 42.059 0.041 0.000 0.898 115 L HN 0.059 nan 8.230 nan 0.000 0.433 116 R N -0.703 119.616 120.500 -0.300 0.000 2.237 116 R HA -0.032 4.308 4.340 -0.000 0.000 0.219 116 R C 1.566 177.669 176.300 -0.328 0.000 1.080 116 R CA 0.756 56.569 56.100 -0.479 0.000 0.995 116 R CB -0.359 29.230 30.300 -1.185 0.000 0.875 116 R HN 0.379 nan 8.270 nan 0.000 0.462 117 L N 0.887 121.989 121.223 -0.200 0.000 2.653 117 L HA 0.108 4.448 4.340 -0.000 0.000 0.232 117 L C 0.062 176.905 176.870 -0.045 0.000 1.169 117 L CA 0.063 54.864 54.840 -0.064 0.000 0.951 117 L CB -0.094 41.956 42.059 -0.015 0.000 1.181 117 L HN 0.052 nan 8.230 nan 0.000 0.460 118 K N 0.195 120.559 120.400 -0.060 0.000 3.077 118 K HA -0.219 4.101 4.320 -0.000 0.000 0.264 118 K C 0.341 176.926 176.600 -0.025 0.000 1.008 118 K CA 0.543 56.810 56.287 -0.032 0.000 0.740 118 K CB -1.383 31.108 32.500 -0.016 0.000 1.273 118 K HN 0.394 nan 8.250 nan 0.000 0.477 119 A N 0.244 123.042 122.820 -0.037 0.000 3.150 119 A HA 0.313 4.632 4.320 -0.000 0.000 0.328 119 A C -1.156 176.409 177.584 -0.033 0.000 1.104 119 A CA -1.059 50.958 52.037 -0.033 0.000 0.937 119 A CB 0.220 19.196 19.000 -0.039 0.000 1.073 119 A HN 0.042 nan 8.150 nan 0.000 0.497 120 P HA -0.186 nan 4.420 nan 0.000 0.217 120 P C 1.335 178.642 177.300 0.011 0.000 1.148 120 P CA 0.842 63.951 63.100 0.015 0.000 0.828 120 P CB 0.162 31.879 31.700 0.027 0.000 0.783 121 L N -0.018 121.204 121.223 -0.003 0.000 2.072 121 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 121 L C 2.506 179.358 176.870 -0.029 0.000 1.079 121 L CA 1.730 56.568 54.840 -0.004 0.000 0.752 121 L CB -1.577 40.480 42.059 -0.003 0.000 0.906 121 L HN 0.055 nan 8.230 nan 0.000 0.436 122 K N -0.023 120.347 120.400 -0.051 0.000 2.026 122 K HA -0.127 4.192 4.320 -0.000 0.000 0.208 122 K C 2.198 178.697 176.600 -0.168 0.000 1.048 122 K CA 1.402 57.635 56.287 -0.090 0.000 0.929 122 K CB -0.131 32.319 32.500 -0.083 0.000 0.713 122 K HN 0.243 nan 8.250 nan 0.000 0.439 123 A N 2.150 124.861 122.820 -0.181 0.000 1.892 123 A HA -0.291 4.028 4.320 -0.000 0.000 0.218 123 A C 2.066 179.461 177.584 -0.314 0.000 1.188 123 A CA 2.253 54.085 52.037 -0.341 0.000 0.631 123 A CB -0.540 18.394 19.000 -0.110 0.000 0.822 123 A HN 0.345 nan 8.150 nan 0.000 0.447 124 K N -0.176 120.216 120.400 -0.014 0.000 2.097 124 K HA -0.170 4.149 4.320 -0.000 0.000 0.206 124 K C 1.795 178.415 176.600 0.032 0.000 1.049 124 K CA 1.746 58.103 56.287 0.118 0.000 0.933 124 K CB -0.224 32.339 32.500 0.105 0.000 0.717 124 K HN 0.590 nan 8.250 nan 0.000 0.442 125 E N 0.131 120.304 120.200 -0.045 0.000 2.077 125 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 125 E C 2.142 178.688 176.600 -0.089 0.000 0.989 125 E CA 1.427 57.800 56.400 -0.044 0.000 0.800 125 E CB -0.121 29.550 29.700 -0.047 0.000 0.746 125 E HN 0.395 nan 8.360 nan 0.000 0.452 126 C N 0.220 119.379 119.300 -0.236 0.000 2.413 126 C HA -0.164 4.295 4.460 -0.000 0.000 0.278 126 C C 2.356 177.230 174.990 -0.193 0.000 1.224 126 C CA 0.754 59.573 59.018 -0.331 0.000 1.732 126 C CB -1.142 26.221 27.740 -0.628 0.000 2.050 126 C HN 0.405 nan 8.230 nan 0.000 0.463 127 F N 0.835 120.763 119.950 -0.037 0.000 2.171 127 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 127 F C 2.521 178.333 175.800 0.020 0.000 1.090 127 F CA 1.448 59.458 58.000 0.017 0.000 1.293 127 F CB -0.524 38.494 39.000 0.029 0.000 1.013 127 F HN 0.354 nan 8.300 nan 0.000 0.486 128 E N 0.279 120.583 120.200 0.172 0.000 2.077 128 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 128 E C 2.089 178.720 176.600 0.050 0.000 0.989 128 E CA 0.908 57.361 56.400 0.089 0.000 0.800 128 E CB -0.238 29.498 29.700 0.060 0.000 0.746 128 E HN 0.217 nan 8.360 nan 0.000 0.452 129 L N 0.370 121.634 121.223 0.068 0.000 2.046 129 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 129 L C 2.220 179.126 176.870 0.060 0.000 1.077 129 L CA 1.285 56.199 54.840 0.123 0.000 0.747 129 L CB -0.345 41.790 42.059 0.127 0.000 0.896 129 L HN 0.006 nan 8.230 nan 0.000 0.432 130 V N -0.451 119.508 119.914 0.076 0.000 2.255 130 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 130 V C 2.407 178.452 176.094 -0.083 0.000 1.051 130 V CA 2.221 64.537 62.300 0.026 0.000 1.018 130 V CB -0.500 31.428 31.823 0.175 0.000 0.641 130 V HN 0.366 nan 8.190 nan 0.000 0.445 131 I N -0.535 120.021 120.570 -0.023 0.000 2.163 131 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 131 I C 2.688 178.714 176.117 -0.151 0.000 1.085 131 I CA 1.824 63.086 61.300 -0.062 0.000 1.347 131 I CB -0.329 37.662 38.000 -0.015 0.000 1.044 131 I HN 0.326 nan 8.210 nan 0.000 0.408 132 Q N -0.433 119.237 119.800 -0.217 0.000 2.124 132 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 132 Q C 1.565 177.207 176.000 -0.596 0.000 0.977 132 Q CA 1.873 57.422 55.803 -0.424 0.000 0.850 132 Q CB 0.085 28.468 28.738 -0.592 0.000 0.901 132 Q HN 0.637 nan 8.270 nan 0.000 0.429 133 H N -2.568 116.299 119.070 -0.339 0.000 3.255 133 H HA 0.280 4.835 4.556 -0.000 0.000 0.256 133 H C -0.156 174.864 175.328 -0.513 0.000 1.049 133 H CA 0.014 55.788 56.048 -0.458 0.000 1.202 133 H CB 0.970 30.300 29.762 -0.720 0.000 1.497 133 H HN -0.038 nan 8.280 nan 0.000 0.503 134 S N 0.393 115.854 115.700 -0.399 0.000 2.580 134 S HA 0.079 4.548 4.470 -0.000 0.000 0.274 134 S C 0.646 175.207 174.600 -0.065 0.000 1.329 134 S CA -0.448 57.640 58.200 -0.187 0.000 1.036 134 S CB 0.475 63.626 63.200 -0.082 0.000 0.919 134 S HN 0.428 nan 8.310 nan 0.000 0.515 135 N N 1.889 120.594 118.700 0.009 0.000 2.238 135 N HA 0.176 4.916 4.740 -0.000 0.000 0.222 135 N C -1.315 174.201 175.510 0.009 0.000 1.133 135 N CA -0.129 52.926 53.050 0.008 0.000 0.854 135 N CB 0.424 38.929 38.487 0.030 0.000 1.041 135 N HN 0.512 nan 8.380 nan 0.000 0.510 136 D N 0.273 120.676 120.400 0.005 0.000 2.392 136 D HA 0.100 4.739 4.640 -0.000 0.000 0.228 136 D C 0.752 177.030 176.300 -0.037 0.000 1.074 136 D CA -0.255 53.742 54.000 -0.006 0.000 0.838 136 D CB 1.336 42.139 40.800 0.005 0.000 1.067 136 D HN -0.122 nan 8.370 nan 0.000 0.511 137 E N 3.275 123.454 120.200 -0.034 0.000 2.051 137 E HA -0.161 4.188 4.350 -0.000 0.000 0.192 137 E C 1.626 178.188 176.600 -0.063 0.000 0.991 137 E CA 1.235 57.609 56.400 -0.043 0.000 0.799 137 E CB 0.078 29.760 29.700 -0.030 0.000 0.748 137 E HN 0.563 nan 8.360 nan 0.000 0.449 138 K N -0.273 120.088 120.400 -0.065 0.000 2.103 138 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 138 K C 2.057 178.561 176.600 -0.160 0.000 1.048 138 K CA 1.238 57.473 56.287 -0.087 0.000 0.930 138 K CB -0.225 32.236 32.500 -0.065 0.000 0.716 138 K HN 0.137 nan 8.250 nan 0.000 0.444 139 L N 1.703 122.813 121.223 -0.187 0.000 2.056 139 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 139 L C 1.904 178.620 176.870 -0.256 0.000 1.078 139 L CA 1.772 56.416 54.840 -0.326 0.000 0.749 139 L CB -0.251 41.665 42.059 -0.237 0.000 0.901 139 L HN 0.093 nan 8.230 nan 0.000 0.433 140 K N -0.646 119.676 120.400 -0.130 0.000 2.097 140 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 140 K C 2.110 178.670 176.600 -0.067 0.000 1.049 140 K CA 1.602 57.844 56.287 -0.075 0.000 0.933 140 K CB -0.276 32.189 32.500 -0.058 0.000 0.717 140 K HN 0.341 nan 8.250 nan 0.000 0.442 141 I N 1.540 122.061 120.570 -0.082 0.000 2.179 141 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 141 I C 2.131 178.211 176.117 -0.061 0.000 1.088 141 I CA 1.480 62.741 61.300 -0.065 0.000 1.357 141 I CB -0.141 37.822 38.000 -0.063 0.000 1.051 141 I HN 0.124 nan 8.210 nan 0.000 0.409 142 K N 0.798 121.137 120.400 -0.102 0.000 2.026 142 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 142 K C 2.269 178.964 176.600 0.158 0.000 1.048 142 K CA 1.521 57.802 56.287 -0.009 0.000 0.929 142 K CB -0.342 32.055 32.500 -0.171 0.000 0.713 142 K HN 0.301 nan 8.250 nan 0.000 0.439 143 A N 1.281 124.147 122.820 0.076 0.000 1.908 143 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 143 A C 2.215 179.798 177.584 -0.001 0.000 1.181 143 A CA 1.714 53.834 52.037 0.138 0.000 0.627 143 A CB -0.549 18.608 19.000 0.262 0.000 0.818 143 A HN 0.223 nan 8.150 nan 0.000 0.445 144 Q N 0.407 120.209 119.800 0.003 0.000 2.096 144 Q HA -0.114 4.225 4.340 -0.000 0.000 0.204 144 Q C 2.248 178.220 176.000 -0.047 0.000 0.982 144 Q CA 2.266 58.059 55.803 -0.016 0.000 0.850 144 Q CB -0.573 28.152 28.738 -0.022 0.000 0.901 144 Q HN 0.594 nan 8.270 nan 0.000 0.422 145 S N -0.647 115.015 115.700 -0.063 0.000 2.348 145 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 145 S C 1.698 176.187 174.600 -0.184 0.000 1.033 145 S CA 1.353 59.481 58.200 -0.121 0.000 1.010 145 S CB -0.605 62.502 63.200 -0.155 0.000 0.891 145 S HN 0.477 nan 8.310 nan 0.000 0.442 146 Y N 1.787 121.899 120.300 -0.314 0.000 2.114 146 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 146 Y C 2.249 177.962 175.900 -0.312 0.000 1.165 146 Y CA 1.131 58.947 58.100 -0.472 0.000 1.148 146 Y CB -0.563 37.142 38.460 -1.258 0.000 0.972 146 Y HN 0.146 nan 8.280 nan 0.000 0.504 147 L N -0.291 120.876 121.223 -0.092 0.000 2.013 147 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 147 L C 2.034 178.908 176.870 0.006 0.000 1.073 147 L CA 1.578 56.434 54.840 0.026 0.000 0.753 147 L CB -0.560 41.531 42.059 0.053 0.000 0.890 147 L HN 0.270 nan 8.230 nan 0.000 0.432 148 D N 0.036 120.419 120.400 -0.029 0.000 2.117 148 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 148 D C 2.171 178.449 176.300 -0.037 0.000 0.987 148 D CA 1.551 55.532 54.000 -0.032 0.000 0.829 148 D CB -0.148 40.626 40.800 -0.043 0.000 0.961 148 D HN 0.359 nan 8.370 nan 0.000 0.460 149 A N 0.251 123.031 122.820 -0.066 0.000 2.067 149 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 149 A C 2.291 179.862 177.584 -0.020 0.000 1.158 149 A CA 0.703 52.702 52.037 -0.064 0.000 0.661 149 A CB -0.469 18.455 19.000 -0.126 0.000 0.801 149 A HN 0.199 nan 8.150 nan 0.000 0.452 150 I N -2.336 118.241 120.570 0.012 0.000 2.585 150 I HA -0.054 4.116 4.170 -0.000 0.000 0.254 150 I C 0.545 176.681 176.117 0.032 0.000 1.129 150 I CA 0.127 61.454 61.300 0.044 0.000 1.455 150 I CB -0.033 38.027 38.000 0.100 0.000 1.111 150 I HN 0.268 nan 8.210 nan 0.000 0.433 151 Q N 0.000 119.816 119.800 0.026 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 151 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481