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 2iez_1_H DATA FIRST_RESID 11 DATA SEQUENCE KLLALGDSGV GKTTFLYRYT DNKFNPKFIT TVGIDFREKR VVYDTXXXXX DATA SEQUENCE XXXXAFKVHL QLWDTAGLER FRSLTTAFFR DAMGFLLMFD LTSQQSFLNV DATA SEQUENCE RNWMSQLQAN AYcENPDIVL IGNKADLPDQ REVNERQARE LAEKYGIPYF DATA SEQUENCE ETSAATGQNV EKSVETLLDL IMKRMEKc 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.554 176.600 -0.076 0.000 0.988 11 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 11 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 12 L N 2.128 123.299 121.223 -0.087 0.000 2.346 12 L HA 0.649 4.989 4.340 0.000 0.000 0.274 12 L C -1.006 175.791 176.870 -0.121 0.000 1.007 12 L CA -0.978 53.816 54.840 -0.077 0.000 0.818 12 L CB 1.160 43.169 42.059 -0.083 0.000 1.284 12 L HN 0.308 nan 8.230 nan 0.000 0.424 13 L N 2.053 123.233 121.223 -0.071 0.000 2.386 13 L HA 0.688 5.028 4.340 0.000 0.000 0.271 13 L C -0.085 176.743 176.870 -0.069 0.000 0.993 13 L CA -0.774 53.973 54.840 -0.156 0.000 0.819 13 L CB 2.093 43.976 42.059 -0.293 0.000 1.294 13 L HN 0.679 nan 8.230 nan 0.000 0.414 14 A N 3.745 126.542 122.820 -0.039 0.000 2.310 14 A HA 0.665 4.985 4.320 0.000 0.000 0.300 14 A C -0.742 176.796 177.584 -0.076 0.000 1.269 14 A CA -0.139 51.851 52.037 -0.078 0.000 0.909 14 A CB -0.010 18.953 19.000 -0.061 0.000 1.144 14 A HN 0.435 nan 8.150 nan 0.000 0.540 15 L N 1.927 123.050 121.223 -0.168 0.000 2.354 15 L HA 0.933 5.273 4.340 0.000 0.000 0.269 15 L C 0.528 177.240 176.870 -0.263 0.000 1.005 15 L CA 0.613 55.296 54.840 -0.261 0.000 0.819 15 L CB 1.721 43.531 42.059 -0.415 0.000 1.311 15 L HN 1.274 nan 8.230 nan 0.000 0.423 16 G N 1.336 109.957 108.800 -0.298 0.000 2.340 16 G HA2 0.086 4.046 3.960 0.000 0.000 0.527 16 G HA3 0.086 4.046 3.960 0.000 0.000 0.527 16 G C -1.477 173.326 174.900 -0.162 0.000 1.381 16 G CA -1.084 43.884 45.100 -0.220 0.000 1.001 16 G HN 0.480 nan 8.290 nan 0.000 0.626 17 D N -0.251 120.086 120.400 -0.104 0.000 2.383 17 D HA 0.367 5.007 4.640 0.000 0.000 0.233 17 D C 1.191 177.458 176.300 -0.055 0.000 1.233 17 D CA 0.957 54.916 54.000 -0.068 0.000 0.881 17 D CB 0.828 41.614 40.800 -0.023 0.000 1.212 17 D HN 0.551 nan 8.370 nan 0.000 0.467 18 S N -0.728 114.947 115.700 -0.043 0.000 2.585 18 S HA 0.389 4.859 4.470 0.000 0.000 0.273 18 S C 1.082 175.674 174.600 -0.014 0.000 1.339 18 S CA 0.303 58.484 58.200 -0.032 0.000 1.028 18 S CB 0.391 63.575 63.200 -0.028 0.000 0.906 18 S HN 0.730 nan 8.310 nan 0.000 0.528 19 G N 2.339 111.134 108.800 -0.009 0.000 2.249 19 G HA2 -0.197 3.763 3.960 0.000 0.000 0.273 19 G HA3 -0.197 3.763 3.960 0.000 0.000 0.273 19 G C 0.465 175.372 174.900 0.011 0.000 1.036 19 G CA 0.343 45.444 45.100 0.003 0.000 0.824 19 G HN 0.939 nan 8.290 nan 0.000 0.504 20 V N -0.762 119.155 119.914 0.004 0.000 3.431 20 V HA 0.543 4.663 4.120 0.000 0.000 0.253 20 V C 1.947 178.045 176.094 0.007 0.000 1.184 20 V CA 2.176 64.480 62.300 0.007 0.000 1.104 20 V CB 0.207 32.026 31.823 -0.006 0.000 0.799 20 V HN 2.118 nan 8.190 nan 0.000 0.462 21 G N 0.295 109.105 108.800 0.017 0.000 2.181 21 G HA2 -0.185 3.775 3.960 0.000 0.000 0.152 21 G HA3 -0.185 3.775 3.960 0.000 0.000 0.152 21 G C 0.569 175.512 174.900 0.071 0.000 1.026 21 G CA 0.398 45.531 45.100 0.056 0.000 0.699 21 G HN 0.409 nan 8.290 nan 0.000 0.497 22 K N -0.380 120.029 120.400 0.016 0.000 1.984 22 K HA -0.038 4.282 4.320 0.000 0.000 0.209 22 K C 2.574 179.226 176.600 0.086 0.000 1.046 22 K CA 1.944 58.230 56.287 -0.001 0.000 0.934 22 K CB -0.263 32.214 32.500 -0.039 0.000 0.717 22 K HN 0.292 nan 8.250 nan 0.000 0.438 23 T N 0.594 115.191 114.554 0.072 0.000 2.915 23 T HA -0.083 4.267 4.350 0.000 0.000 0.269 23 T C 1.764 176.547 174.700 0.138 0.000 1.071 23 T CA 1.587 63.739 62.100 0.086 0.000 1.132 23 T CB -0.196 68.696 68.868 0.040 0.000 0.878 23 T HN 0.289 nan 8.240 nan 0.000 0.479 24 T N 1.192 115.836 114.554 0.150 0.000 2.976 24 T HA 0.160 4.510 4.350 0.000 0.000 0.257 24 T C 1.509 176.342 174.700 0.222 0.000 1.051 24 T CA 0.135 62.341 62.100 0.176 0.000 1.141 24 T CB -0.449 68.493 68.868 0.124 0.000 0.881 24 T HN 0.347 nan 8.240 nan 0.000 0.461 25 F N 2.060 122.048 119.950 0.063 0.000 2.091 25 F HA -0.122 4.405 4.527 0.000 0.000 0.299 25 F C 1.926 177.770 175.800 0.072 0.000 1.103 25 F CA 1.324 59.352 58.000 0.047 0.000 1.228 25 F CB -0.306 38.698 39.000 0.007 0.000 0.984 25 F HN 0.020 nan 8.300 nan 0.000 0.477 26 L N -1.140 120.330 121.223 0.412 0.000 2.083 26 L HA -0.255 4.085 4.340 0.000 0.000 0.209 26 L C 2.297 179.321 176.870 0.257 0.000 1.083 26 L CA 1.627 56.652 54.840 0.309 0.000 0.752 26 L CB -0.933 41.256 42.059 0.217 0.000 0.899 26 L HN 0.294 nan 8.230 nan 0.000 0.433 27 Y N 0.461 120.828 120.300 0.111 0.000 2.373 27 Y HA -0.195 4.355 4.550 -0.000 0.000 0.293 27 Y C 2.657 178.581 175.900 0.040 0.000 1.129 27 Y CA 0.910 59.051 58.100 0.069 0.000 1.226 27 Y CB 0.036 38.522 38.460 0.042 0.000 1.000 27 Y HN -0.031 nan 8.280 nan 0.000 0.549 28 R N -0.491 119.986 120.500 -0.039 0.000 2.148 28 R HA -0.163 4.177 4.340 0.000 0.000 0.223 28 R C 1.806 177.996 176.300 -0.183 0.000 1.088 28 R CA 1.784 57.783 56.100 -0.168 0.000 0.985 28 R CB -0.983 29.228 30.300 -0.148 0.000 0.880 28 R HN 0.602 nan 8.270 nan 0.000 0.451 29 Y N -0.269 119.893 120.300 -0.230 0.000 2.301 29 Y HA -0.001 4.549 4.550 0.000 0.000 0.295 29 Y C 2.070 177.884 175.900 -0.143 0.000 1.119 29 Y CA 1.729 59.720 58.100 -0.182 0.000 1.162 29 Y CB -0.211 38.176 38.460 -0.121 0.000 1.046 29 Y HN 0.184 nan 8.280 nan 0.000 0.538 30 T N -2.466 112.101 114.554 0.022 0.000 2.732 30 T HA -0.115 4.235 4.350 0.000 0.000 0.261 30 T C 1.305 175.881 174.700 -0.205 0.000 1.040 30 T CA 1.305 63.378 62.100 -0.044 0.000 1.145 30 T CB -0.660 68.281 68.868 0.122 0.000 0.866 30 T HN 0.448 nan 8.240 nan 0.000 0.427 31 D N 1.609 121.784 120.400 -0.374 0.000 3.059 31 D HA -0.175 4.465 4.640 0.000 0.000 0.213 31 D C -0.611 175.574 176.300 -0.191 0.000 1.144 31 D CA 1.215 54.927 54.000 -0.480 0.000 0.975 31 D CB -1.684 38.903 40.800 -0.355 0.000 1.125 31 D HN 0.849 nan 8.370 nan 0.000 0.412 32 N N -0.571 118.104 118.700 -0.041 0.000 2.361 32 N HA 0.349 5.089 4.740 0.000 0.000 0.302 32 N C 0.141 175.774 175.510 0.205 0.000 1.074 32 N CA -0.857 52.243 53.050 0.084 0.000 0.850 32 N CB 1.450 39.982 38.487 0.076 0.000 1.228 32 N HN -0.019 nan 8.380 nan 0.000 0.491 33 K N 0.402 120.923 120.400 0.202 0.000 2.589 33 K HA 0.105 4.425 4.320 0.000 0.000 0.192 33 K C -0.517 176.194 176.600 0.185 0.000 1.029 33 K CA 0.004 56.407 56.287 0.193 0.000 1.031 33 K CB -0.278 32.304 32.500 0.136 0.000 0.821 33 K HN 0.550 nan 8.250 nan 0.000 0.502 34 F N 1.958 121.943 119.950 0.057 0.000 2.509 34 F HA 0.165 4.693 4.527 0.000 0.000 0.350 34 F C -0.375 175.449 175.800 0.040 0.000 1.220 34 F CA -0.672 57.349 58.000 0.035 0.000 1.151 34 F CB -0.043 38.974 39.000 0.028 0.000 1.379 34 F HN -0.138 nan 8.300 nan 0.000 0.610 35 N N 7.280 125.772 118.700 -0.346 0.000 2.851 35 N HA 0.320 5.060 4.740 0.000 0.000 0.248 35 N C -2.799 172.435 175.510 -0.460 0.000 1.221 35 N CA -1.816 51.034 53.050 -0.333 0.000 0.847 35 N CB 0.666 39.075 38.487 -0.130 0.000 1.150 35 N HN 0.236 nan 8.380 nan 0.000 0.507 36 P HA 0.220 nan 4.420 nan 0.000 0.271 36 P C -0.480 176.487 177.300 -0.556 0.000 1.226 36 P CA -0.102 62.632 63.100 -0.610 0.000 0.765 36 P CB 1.186 32.542 31.700 -0.573 0.000 0.835 37 K N 2.382 122.390 120.400 -0.653 0.000 2.208 37 K HA 0.663 4.983 4.320 0.000 0.000 0.247 37 K C -1.369 174.702 176.600 -0.881 0.000 0.953 37 K CA -0.492 55.479 56.287 -0.526 0.000 0.837 37 K CB 0.889 33.218 32.500 -0.284 0.000 1.131 37 K HN 0.313 nan 8.250 nan 0.000 0.431 38 F N 4.720 124.661 119.950 -0.016 0.000 2.745 38 F HA 0.375 4.902 4.527 -0.000 0.000 0.343 38 F C -0.510 175.294 175.800 0.007 0.000 1.196 38 F CA -0.902 57.097 58.000 -0.001 0.000 1.021 38 F CB 0.877 39.881 39.000 0.006 0.000 1.297 38 F HN 0.296 nan 8.300 nan 0.000 0.486 39 I N -0.412 120.242 120.570 0.140 0.000 2.648 39 I HA 0.932 5.102 4.170 0.000 0.000 0.304 39 I C -0.358 175.819 176.117 0.099 0.000 1.009 39 I CA -0.545 60.813 61.300 0.096 0.000 1.114 39 I CB 2.308 40.335 38.000 0.044 0.000 1.293 39 I HN 0.440 nan 8.210 nan 0.000 0.449 40 T N 1.835 116.446 114.554 0.093 0.000 2.868 40 T HA 0.569 4.919 4.350 0.000 0.000 0.306 40 T C -0.710 174.036 174.700 0.077 0.000 1.224 40 T CA -0.431 61.723 62.100 0.089 0.000 1.012 40 T CB 1.711 70.643 68.868 0.107 0.000 1.221 40 T HN 0.925 nan 8.240 nan 0.000 0.499 41 T N 0.555 115.147 114.554 0.062 0.000 2.875 41 T HA 0.749 5.099 4.350 0.000 0.000 0.284 41 T C 0.046 174.772 174.700 0.043 0.000 0.995 41 T CA -0.688 61.438 62.100 0.044 0.000 1.060 41 T CB 1.076 69.962 68.868 0.030 0.000 0.967 41 T HN 0.828 nan 8.240 nan 0.000 0.476 42 V N -1.311 118.615 119.914 0.020 0.000 3.007 42 V HA 1.055 5.175 4.120 0.000 0.000 0.311 42 V C -0.119 175.970 176.094 -0.009 0.000 1.120 42 V CA -0.601 61.696 62.300 -0.005 0.000 0.980 42 V CB 1.564 33.349 31.823 -0.062 0.000 1.033 42 V HN 1.421 nan 8.190 nan 0.000 0.429 43 G N 1.948 110.744 108.800 -0.006 0.000 2.623 43 G HA2 0.744 4.704 3.960 0.000 0.000 0.290 43 G HA3 0.744 4.704 3.960 0.000 0.000 0.290 43 G C -1.341 173.582 174.900 0.038 0.000 1.437 43 G CA -0.283 44.825 45.100 0.013 0.000 0.798 43 G HN 1.610 nan 8.290 nan 0.000 0.488 44 I N -1.889 118.731 120.570 0.083 0.000 3.023 44 I HA 0.934 5.104 4.170 0.000 0.000 0.312 44 I C -1.196 174.995 176.117 0.123 0.000 1.056 44 I CA -1.048 60.347 61.300 0.158 0.000 1.033 44 I CB 2.719 40.895 38.000 0.292 0.000 1.233 44 I HN 0.655 nan 8.210 nan 0.000 0.462 45 D N 1.702 122.170 120.400 0.113 0.000 2.683 45 D HA 0.340 4.980 4.640 0.000 0.000 0.246 45 D C -1.589 174.564 176.300 -0.244 0.000 1.238 45 D CA -0.412 53.519 54.000 -0.115 0.000 0.759 45 D CB 2.003 42.714 40.800 -0.149 0.000 1.349 45 D HN 0.608 nan 8.370 nan 0.000 0.426 46 F N -1.150 118.417 119.950 -0.637 0.000 2.577 46 F HA 0.784 5.312 4.527 0.001 0.000 0.318 46 F C -0.532 175.012 175.800 -0.427 0.000 1.065 46 F CA -0.979 56.551 58.000 -0.784 0.000 0.929 46 F CB 1.646 39.630 39.000 -1.693 0.000 1.237 46 F HN 0.118 nan 8.300 nan 0.000 0.468 47 R N 1.270 121.698 120.500 -0.119 0.000 2.782 47 R HA 0.554 4.894 4.340 0.000 0.000 0.258 47 R C -1.075 175.250 176.300 0.042 0.000 1.055 47 R CA -0.974 55.075 56.100 -0.085 0.000 1.065 47 R CB 1.770 32.031 30.300 -0.065 0.000 1.172 47 R HN 0.849 nan 8.270 nan 0.000 0.510 48 E N 0.737 120.948 120.200 0.018 0.000 2.288 48 E HA 0.391 4.741 4.350 0.000 0.000 0.268 48 E C -1.146 175.450 176.600 -0.007 0.000 0.885 48 E CA -0.799 55.610 56.400 0.015 0.000 0.767 48 E CB 2.464 32.266 29.700 0.171 0.000 1.220 48 E HN 0.153 nan 8.360 nan 0.000 0.427 49 K N 1.926 122.291 120.400 -0.059 0.000 2.651 49 K HA 0.219 4.539 4.320 0.000 0.000 0.259 49 K C -1.604 175.015 176.600 0.031 0.000 1.017 49 K CA -0.451 55.835 56.287 -0.001 0.000 0.897 49 K CB 1.188 33.681 32.500 -0.012 0.000 1.262 49 K HN 0.339 nan 8.250 nan 0.000 0.460 50 R N 3.113 123.675 120.500 0.104 0.000 2.267 50 R HA 0.535 4.875 4.340 0.000 0.000 0.319 50 R C -1.180 175.176 176.300 0.092 0.000 1.067 50 R CA -0.306 55.877 56.100 0.138 0.000 0.936 50 R CB 0.722 31.104 30.300 0.137 0.000 1.006 50 R HN 0.367 nan 8.270 nan 0.000 0.452 51 V N 5.658 125.630 119.914 0.098 0.000 2.925 51 V HA 0.348 4.468 4.120 0.000 0.000 0.311 51 V C -0.825 175.343 176.094 0.122 0.000 1.104 51 V CA -0.823 61.533 62.300 0.093 0.000 0.954 51 V CB 2.404 34.274 31.823 0.079 0.000 1.022 51 V HN 0.635 nan 8.190 nan 0.000 0.427 52 V N 2.274 122.261 119.914 0.122 0.000 2.427 52 V HA 0.676 4.796 4.120 0.000 0.000 0.286 52 V C -1.097 175.118 176.094 0.201 0.000 1.034 52 V CA -0.650 61.736 62.300 0.145 0.000 0.893 52 V CB 1.272 33.148 31.823 0.088 0.000 0.982 52 V HN 0.785 nan 8.190 nan 0.000 0.452 53 Y N 3.297 123.668 120.300 0.118 0.000 2.341 53 Y HA 0.622 5.172 4.550 0.001 0.000 0.338 53 Y C -0.554 175.447 175.900 0.168 0.000 0.965 53 Y CA -0.850 57.323 58.100 0.122 0.000 1.108 53 Y CB 1.745 40.268 38.460 0.105 0.000 1.180 53 Y HN 0.814 nan 8.280 nan 0.000 0.458 54 D N 4.512 124.629 120.400 -0.473 0.000 2.280 54 D HA 0.187 4.827 4.640 0.000 0.000 0.236 54 D C -0.163 175.889 176.300 -0.415 0.000 1.082 54 D CA -0.138 53.685 54.000 -0.294 0.000 0.834 54 D CB 2.017 42.699 40.800 -0.196 0.000 1.100 54 D HN 0.522 nan 8.370 nan 0.000 0.486 66 F N 1.269 121.275 119.950 0.092 0.000 2.540 66 F HA 0.542 5.069 4.527 0.001 0.000 0.317 66 F C 0.483 176.344 175.800 0.103 0.000 1.104 66 F CA -0.449 57.615 58.000 0.106 0.000 0.913 66 F CB 2.581 41.672 39.000 0.151 0.000 1.170 66 F HN 0.422 nan 8.300 nan 0.000 0.450 67 K N 2.567 123.111 120.400 0.241 0.000 2.285 67 K HA 0.550 4.870 4.320 0.000 0.000 0.286 67 K C -1.100 175.613 176.600 0.187 0.000 1.072 67 K CA -0.400 55.991 56.287 0.174 0.000 0.913 67 K CB 1.368 33.934 32.500 0.110 0.000 1.067 67 K HN 0.318 nan 8.250 nan 0.000 0.479 68 V N 3.503 123.518 119.914 0.168 0.000 2.384 68 V HA 0.093 4.213 4.120 0.000 0.000 0.287 68 V C -0.602 175.583 176.094 0.150 0.000 1.020 68 V CA -0.884 61.497 62.300 0.135 0.000 0.850 68 V CB 1.045 32.920 31.823 0.085 0.000 0.987 68 V HN 0.692 nan 8.190 nan 0.000 0.436 69 H N 4.959 124.055 119.070 0.044 0.000 2.668 69 H HA 0.536 5.092 4.556 -0.000 0.000 0.303 69 H C -0.859 174.486 175.328 0.028 0.000 1.074 69 H CA -0.396 55.674 56.048 0.037 0.000 1.406 69 H CB 1.169 30.950 29.762 0.032 0.000 1.442 69 H HN 0.474 nan 8.280 nan 0.000 0.482 70 L N 5.476 126.509 121.223 -0.317 0.000 2.324 70 L HA 0.309 4.649 4.340 0.000 0.000 0.274 70 L C -0.652 176.043 176.870 -0.292 0.000 1.012 70 L CA -0.126 54.586 54.840 -0.212 0.000 0.859 70 L CB 1.139 43.146 42.059 -0.088 0.000 1.224 70 L HN 0.721 nan 8.230 nan 0.000 0.429 71 Q N 4.483 124.150 119.800 -0.222 0.000 2.267 71 Q HA 0.515 4.855 4.340 0.000 0.000 0.255 71 Q C -1.319 174.700 176.000 0.032 0.000 0.923 71 Q CA -0.581 55.142 55.803 -0.133 0.000 0.925 71 Q CB 1.500 30.170 28.738 -0.113 0.000 1.195 71 Q HN 0.439 nan 8.270 nan 0.000 0.417 72 L N 2.952 124.190 121.223 0.026 0.000 2.356 72 L HA 0.469 4.809 4.340 0.000 0.000 0.277 72 L C -0.885 176.042 176.870 0.095 0.000 0.996 72 L CA -0.464 54.439 54.840 0.104 0.000 0.822 72 L CB 0.370 42.457 42.059 0.047 0.000 1.256 72 L HN 0.656 nan 8.230 nan 0.000 0.413 73 W N 1.864 123.201 121.300 0.061 0.000 2.570 73 W HA 0.607 5.269 4.660 0.002 0.000 0.337 73 W C 0.189 176.737 176.519 0.048 0.000 1.067 73 W CA 0.097 57.494 57.345 0.087 0.000 1.229 73 W CB 1.474 30.968 29.460 0.057 0.000 1.355 73 W HN 0.428 nan 8.180 nan 0.000 0.555 74 D N -0.340 120.218 120.400 0.263 0.000 2.579 74 D HA 0.565 5.205 4.640 0.000 0.000 0.257 74 D C -0.848 175.534 176.300 0.137 0.000 1.176 74 D CA -0.411 53.674 54.000 0.141 0.000 0.914 74 D CB 1.920 42.758 40.800 0.063 0.000 1.431 74 D HN 0.279 nan 8.370 nan 0.000 0.454 75 T N -1.576 113.028 114.554 0.083 0.000 2.907 75 T HA 0.923 5.273 4.350 0.000 0.000 0.290 75 T C -0.831 173.891 174.700 0.035 0.000 1.066 75 T CA -0.823 61.313 62.100 0.060 0.000 1.012 75 T CB 1.623 70.516 68.868 0.041 0.000 1.184 75 T HN 0.571 nan 8.240 nan 0.000 0.522 76 A N -0.594 122.241 122.820 0.025 0.000 2.488 76 A HA 0.828 5.148 4.320 0.000 0.000 0.298 76 A C 0.623 178.219 177.584 0.021 0.000 1.044 76 A CA -0.281 51.768 52.037 0.020 0.000 0.693 76 A CB 0.741 19.749 19.000 0.013 0.000 1.272 76 A HN 2.454 nan 8.150 nan 0.000 0.402 77 G N 0.715 109.535 108.800 0.032 0.000 2.212 77 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 77 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 77 G C 0.480 175.425 174.900 0.075 0.000 1.062 77 G CA 0.451 45.581 45.100 0.050 0.000 0.815 77 G HN 0.875 nan 8.290 nan 0.000 0.497 78 L N -1.193 120.073 121.223 0.072 0.000 2.168 78 L HA 0.125 4.465 4.340 0.000 0.000 0.203 78 L C 2.617 179.578 176.870 0.152 0.000 1.078 78 L CA 1.299 56.204 54.840 0.108 0.000 0.780 78 L CB -0.239 41.861 42.059 0.069 0.000 0.939 78 L HN 0.291 nan 8.230 nan 0.000 0.451 79 E N 0.868 121.128 120.200 0.100 0.000 2.209 79 E HA -0.199 4.151 4.350 0.000 0.000 0.196 79 E C 2.162 178.815 176.600 0.087 0.000 0.993 79 E CA 1.296 57.746 56.400 0.084 0.000 0.819 79 E CB 0.044 29.777 29.700 0.056 0.000 0.745 79 E HN 0.207 nan 8.360 nan 0.000 0.477 80 R N -1.190 119.371 120.500 0.103 0.000 2.061 80 R HA -0.084 4.256 4.340 0.000 0.000 0.230 80 R C 2.269 178.647 176.300 0.129 0.000 1.140 80 R CA 1.442 57.602 56.100 0.100 0.000 0.940 80 R CB -0.625 29.735 30.300 0.100 0.000 0.839 80 R HN 0.239 nan 8.270 nan 0.000 0.429 81 F N 2.069 122.034 119.950 0.025 0.000 2.091 81 F HA -0.276 4.251 4.527 -0.001 0.000 0.299 81 F C 2.144 177.965 175.800 0.036 0.000 1.103 81 F CA 1.621 59.636 58.000 0.026 0.000 1.228 81 F CB 0.043 39.054 39.000 0.018 0.000 0.984 81 F HN -0.122 nan 8.300 nan 0.000 0.477 82 R N -0.047 120.518 120.500 0.108 0.000 2.120 82 R HA -0.114 4.226 4.340 0.000 0.000 0.234 82 R C 2.574 178.853 176.300 -0.036 0.000 1.123 82 R CA 1.211 57.318 56.100 0.010 0.000 0.975 82 R CB -1.893 28.456 30.300 0.081 0.000 0.866 82 R HN 0.426 nan 8.270 nan 0.000 0.446 83 S N 0.297 115.991 115.700 -0.010 0.000 2.387 83 S HA -0.027 4.444 4.470 0.000 0.000 0.226 83 S C 1.859 176.435 174.600 -0.040 0.000 1.026 83 S CA 0.402 58.593 58.200 -0.014 0.000 0.972 83 S CB 0.008 63.209 63.200 0.002 0.000 0.814 83 S HN 0.117 nan 8.310 nan 0.000 0.477 84 L N 1.666 122.845 121.223 -0.073 0.000 2.093 84 L HA 0.014 4.354 4.340 0.000 0.000 0.208 84 L C 2.795 179.595 176.870 -0.116 0.000 1.085 84 L CA 1.916 56.701 54.840 -0.093 0.000 0.755 84 L CB -1.155 40.853 42.059 -0.084 0.000 0.904 84 L HN 0.331 nan 8.230 nan 0.000 0.435 85 T N -1.959 112.442 114.554 -0.255 0.000 2.746 85 T HA -0.188 4.162 4.350 0.000 0.000 0.267 85 T C 1.855 176.666 174.700 0.185 0.000 1.039 85 T CA 1.823 63.853 62.100 -0.116 0.000 1.142 85 T CB -0.426 68.285 68.868 -0.262 0.000 0.866 85 T HN 0.308 nan 8.240 nan 0.000 0.444 86 T N 2.004 116.605 114.554 0.078 0.000 2.708 86 T HA -0.016 4.334 4.350 0.000 0.000 0.266 86 T C 2.398 177.170 174.700 0.119 0.000 1.037 86 T CA 1.235 63.401 62.100 0.110 0.000 1.146 86 T CB -0.579 68.314 68.868 0.040 0.000 0.865 86 T HN 0.449 nan 8.240 nan 0.000 0.435 87 A N 0.313 123.165 122.820 0.053 0.000 2.070 87 A HA 0.007 4.327 4.320 0.000 0.000 0.220 87 A C 1.924 179.527 177.584 0.033 0.000 1.159 87 A CA 1.034 53.075 52.037 0.007 0.000 0.656 87 A CB -0.844 18.112 19.000 -0.074 0.000 0.800 87 A HN 0.548 nan 8.150 nan 0.000 0.453 88 F N -1.389 118.522 119.950 -0.065 0.000 2.293 88 F HA 0.071 4.598 4.527 0.000 0.000 0.297 88 F C 1.474 177.116 175.800 -0.263 0.000 1.089 88 F CA 1.218 59.108 58.000 -0.184 0.000 1.377 88 F CB 0.050 38.884 39.000 -0.275 0.000 1.051 88 F HN 0.202 nan 8.300 nan 0.000 0.511 89 F N -0.140 119.840 119.950 0.050 0.000 2.717 89 F HA 0.272 4.798 4.527 -0.001 0.000 0.295 89 F C 1.075 176.878 175.800 0.005 0.000 1.117 89 F CA -0.139 57.879 58.000 0.030 0.000 1.361 89 F CB -0.229 38.856 39.000 0.141 0.000 1.112 89 F HN -0.483 nan 8.300 nan 0.000 0.594 90 R N 2.101 122.685 120.500 0.138 0.000 2.522 90 R HA -0.029 4.311 4.340 0.000 0.000 0.284 90 R C -0.335 175.979 176.300 0.024 0.000 1.032 90 R CA 0.562 56.707 56.100 0.074 0.000 1.049 90 R CB -0.118 30.207 30.300 0.042 0.000 0.956 90 R HN 0.224 nan 8.270 nan 0.000 0.422 91 D N -0.115 120.303 120.400 0.030 0.000 2.699 91 D HA -0.193 4.447 4.640 0.000 0.000 0.239 91 D C -0.868 175.425 176.300 -0.012 0.000 1.136 91 D CA 1.287 55.291 54.000 0.006 0.000 0.668 91 D CB -1.126 39.672 40.800 -0.005 0.000 1.060 91 D HN 0.620 nan 8.370 nan 0.000 0.429 92 A N 0.639 123.464 122.820 0.009 0.000 2.287 92 A HA 0.648 4.968 4.320 0.000 0.000 0.317 92 A C 1.311 178.862 177.584 -0.055 0.000 1.220 92 A CA -0.735 51.295 52.037 -0.011 0.000 0.835 92 A CB 0.787 19.805 19.000 0.029 0.000 1.180 92 A HN 0.236 nan 8.150 nan 0.000 0.500 93 M N 1.874 121.414 119.600 -0.100 0.000 2.308 93 M HA 0.332 4.812 4.480 0.000 0.000 0.269 93 M C 0.628 176.792 176.300 -0.226 0.000 1.040 93 M CA 0.392 55.597 55.300 -0.159 0.000 1.024 93 M CB 0.577 33.120 32.600 -0.095 0.000 1.465 93 M HN 0.598 nan 8.290 nan 0.000 0.517 94 G N 1.386 110.076 108.800 -0.183 0.000 2.723 94 G HA2 0.624 4.584 3.960 0.000 0.000 0.295 94 G HA3 0.624 4.584 3.960 0.000 0.000 0.295 94 G C -1.624 173.313 174.900 0.061 0.000 1.464 94 G CA -0.444 44.576 45.100 -0.133 0.000 1.012 94 G HN 0.303 nan 8.290 nan 0.000 0.522 95 F N 2.899 122.837 119.950 -0.020 0.000 2.293 95 F HA 0.273 4.800 4.527 0.000 0.000 0.370 95 F C 0.553 176.323 175.800 -0.050 0.000 1.090 95 F CA -0.903 57.086 58.000 -0.020 0.000 1.133 95 F CB 1.519 40.553 39.000 0.057 0.000 1.360 95 F HN 0.077 nan 8.300 nan 0.000 0.489 96 L N 5.311 126.579 121.223 0.075 0.000 2.617 96 L HA 0.004 4.344 4.340 0.000 0.000 0.282 96 L C -0.046 176.776 176.870 -0.080 0.000 1.174 96 L CA -0.159 54.642 54.840 -0.066 0.000 1.016 96 L CB -0.303 41.629 42.059 -0.211 0.000 1.337 96 L HN 0.498 nan 8.230 nan 0.000 0.460 97 L N 4.932 126.155 121.223 0.000 0.000 2.375 97 L HA 0.288 4.628 4.340 0.000 0.000 0.276 97 L C 0.221 177.089 176.870 -0.002 0.000 1.162 97 L CA 0.479 55.311 54.840 -0.013 0.000 0.991 97 L CB 0.015 42.116 42.059 0.070 0.000 1.315 97 L HN 0.489 nan 8.230 nan 0.000 0.431 98 M N 4.431 123.974 119.600 -0.095 0.000 2.250 98 M HA 0.383 4.863 4.480 0.000 0.000 0.344 98 M C -0.496 175.839 176.300 0.058 0.000 1.150 98 M CA -0.173 55.065 55.300 -0.104 0.000 1.147 98 M CB 1.044 33.509 32.600 -0.225 0.000 1.498 98 M HN 0.552 nan 8.290 nan 0.000 0.461 99 F N -0.413 119.528 119.950 -0.015 0.000 2.685 99 F HA 0.602 5.130 4.527 0.002 0.000 0.315 99 F C -1.462 174.370 175.800 0.055 0.000 1.126 99 F CA -1.427 56.587 58.000 0.023 0.000 0.950 99 F CB 1.073 40.120 39.000 0.078 0.000 1.360 99 F HN 0.369 nan 8.300 nan 0.000 0.469 100 D N 1.818 122.395 120.400 0.296 0.000 2.349 100 D HA 0.326 4.966 4.640 0.000 0.000 0.232 100 D C 0.502 176.994 176.300 0.319 0.000 1.071 100 D CA -0.292 53.801 54.000 0.154 0.000 0.832 100 D CB 1.518 42.391 40.800 0.123 0.000 1.086 100 D HN 0.740 nan 8.370 nan 0.000 0.504 101 L N 2.620 123.942 121.223 0.164 0.000 2.456 101 L HA -0.066 4.274 4.340 0.000 0.000 0.224 101 L C 2.025 178.984 176.870 0.148 0.000 1.148 101 L CA 1.252 56.237 54.840 0.242 0.000 0.825 101 L CB -0.215 41.922 42.059 0.129 0.000 0.937 101 L HN 0.532 nan 8.230 nan 0.000 0.450 102 T N -5.293 109.327 114.554 0.111 0.000 3.188 102 T HA 0.085 4.436 4.350 0.000 0.000 0.250 102 T C 0.564 175.312 174.700 0.081 0.000 1.077 102 T CA -0.122 62.024 62.100 0.077 0.000 0.967 102 T CB 0.170 69.071 68.868 0.054 0.000 1.006 102 T HN 0.072 nan 8.240 nan 0.000 0.552 103 S N 0.528 116.300 115.700 0.119 0.000 2.775 103 S HA 0.339 4.809 4.470 0.000 0.000 0.277 103 S C 0.499 175.174 174.600 0.126 0.000 1.156 103 S CA -0.600 57.664 58.200 0.106 0.000 1.081 103 S CB 1.721 64.980 63.200 0.099 0.000 1.054 103 S HN 0.180 nan 8.310 nan 0.000 0.482 104 Q N 2.951 122.800 119.800 0.080 0.000 2.226 104 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 104 Q C 1.763 177.827 176.000 0.108 0.000 0.975 104 Q CA 1.939 57.785 55.803 0.071 0.000 0.866 104 Q CB -0.103 28.651 28.738 0.027 0.000 0.915 104 Q HN 0.799 nan 8.270 nan 0.000 0.440 105 Q N -1.066 118.784 119.800 0.084 0.000 2.230 105 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 105 Q C 1.978 178.023 176.000 0.074 0.000 0.963 105 Q CA 1.440 57.284 55.803 0.068 0.000 0.866 105 Q CB -0.350 28.415 28.738 0.045 0.000 0.931 105 Q HN 0.336 nan 8.270 nan 0.000 0.452 106 S N -0.479 115.287 115.700 0.109 0.000 2.356 106 S HA -0.132 4.338 4.470 0.000 0.000 0.223 106 S C 1.401 176.064 174.600 0.105 0.000 1.032 106 S CA 1.214 59.493 58.200 0.131 0.000 1.005 106 S CB -0.485 62.850 63.200 0.225 0.000 0.867 106 S HN 0.579 nan 8.310 nan 0.000 0.449 107 F N 2.053 121.952 119.950 -0.085 0.000 2.095 107 F HA -0.083 4.442 4.527 -0.004 0.000 0.298 107 F C 1.835 177.531 175.800 -0.173 0.000 1.104 107 F CA 1.420 59.232 58.000 -0.313 0.000 1.232 107 F CB -0.394 38.353 39.000 -0.421 0.000 0.987 107 F HN 0.119 nan 8.300 nan 0.000 0.475 108 L N 0.163 121.380 121.223 -0.011 0.000 2.056 108 L HA -0.249 4.091 4.340 0.000 0.000 0.207 108 L C 2.227 179.033 176.870 -0.106 0.000 1.078 108 L CA 1.660 56.460 54.840 -0.067 0.000 0.749 108 L CB -0.949 41.141 42.059 0.053 0.000 0.901 108 L HN 0.238 nan 8.230 nan 0.000 0.433 109 N N -0.492 118.173 118.700 -0.059 0.000 2.149 109 N HA -0.190 4.550 4.740 0.000 0.000 0.188 109 N C 1.837 177.315 175.510 -0.052 0.000 1.019 109 N CA 1.211 54.239 53.050 -0.037 0.000 0.857 109 N CB -0.037 38.435 38.487 -0.026 0.000 0.997 109 N HN 0.110 nan 8.380 nan 0.000 0.426 110 V N 1.616 121.445 119.914 -0.142 0.000 2.379 110 V HA -0.185 3.935 4.120 0.000 0.000 0.245 110 V C 2.514 178.500 176.094 -0.180 0.000 1.044 110 V CA 1.310 63.515 62.300 -0.157 0.000 1.036 110 V CB -0.501 31.191 31.823 -0.217 0.000 0.664 110 V HN 0.312 nan 8.190 nan 0.000 0.453 111 R N 0.540 120.807 120.500 -0.389 0.000 2.094 111 R HA -0.221 4.119 4.340 0.000 0.000 0.239 111 R C 2.085 178.312 176.300 -0.122 0.000 1.137 111 R CA 2.329 58.220 56.100 -0.347 0.000 0.943 111 R CB -0.423 29.623 30.300 -0.423 0.000 0.850 111 R HN 0.517 nan 8.270 nan 0.000 0.433 112 N N -0.019 118.643 118.700 -0.063 0.000 2.188 112 N HA -0.185 4.555 4.740 0.000 0.000 0.184 112 N C 1.231 176.762 175.510 0.035 0.000 1.018 112 N CA 1.172 54.220 53.050 -0.004 0.000 0.858 112 N CB -0.671 37.823 38.487 0.011 0.000 0.989 112 N HN 0.351 nan 8.380 nan 0.000 0.426 113 W N 1.469 122.696 121.300 -0.121 0.000 2.364 113 W HA 0.006 4.664 4.660 -0.003 0.000 0.281 113 W C 1.151 177.599 176.519 -0.118 0.000 1.219 113 W CA 1.015 58.296 57.345 -0.107 0.000 1.220 113 W CB -0.155 29.238 29.460 -0.110 0.000 1.127 113 W HN -0.009 nan 8.180 nan 0.000 0.556 114 M N -0.182 119.380 119.600 -0.064 0.000 2.626 114 M HA 0.088 4.568 4.480 0.000 0.000 0.262 114 M C 1.151 177.357 176.300 -0.158 0.000 1.256 114 M CA 0.250 55.402 55.300 -0.247 0.000 0.981 114 M CB 0.112 32.439 32.600 -0.455 0.000 1.492 114 M HN -0.220 nan 8.290 nan 0.000 0.474 115 S N 0.504 116.139 115.700 -0.108 0.000 2.540 115 S HA 0.060 4.530 4.470 0.000 0.000 0.218 115 S C 0.723 175.270 174.600 -0.089 0.000 0.977 115 S CA -0.050 58.127 58.200 -0.039 0.000 0.918 115 S CB 0.078 63.266 63.200 -0.020 0.000 0.806 115 S HN 0.599 nan 8.310 nan 0.000 0.496 116 Q N 1.456 121.141 119.800 -0.192 0.000 2.831 116 Q HA 0.403 4.743 4.340 0.000 0.000 0.366 116 Q C -0.980 174.855 176.000 -0.274 0.000 0.899 116 Q CA -0.268 55.404 55.803 -0.217 0.000 0.987 116 Q CB -0.107 28.479 28.738 -0.254 0.000 1.382 116 Q HN 0.292 nan 8.270 nan 0.000 0.403 117 L N 2.506 123.623 121.223 -0.177 0.000 2.530 117 L HA 0.027 4.367 4.340 0.000 0.000 0.273 117 L C 0.308 177.104 176.870 -0.124 0.000 1.141 117 L CA -0.297 54.451 54.840 -0.154 0.000 0.905 117 L CB 0.073 42.108 42.059 -0.040 0.000 1.202 117 L HN 0.422 nan 8.230 nan 0.000 0.473 118 Q N 2.539 122.253 119.800 -0.144 0.000 3.159 118 Q HA 0.401 4.741 4.340 0.000 0.000 0.280 118 Q C 0.002 175.976 176.000 -0.043 0.000 1.403 118 Q CA -0.103 55.649 55.803 -0.086 0.000 0.957 118 Q CB 0.019 28.708 28.738 -0.082 0.000 1.729 118 Q HN 0.529 nan 8.270 nan 0.000 0.551 119 A N 2.380 125.179 122.820 -0.036 0.000 2.309 119 A HA 0.489 4.809 4.320 0.000 0.000 0.290 119 A C -0.199 177.375 177.584 -0.017 0.000 1.206 119 A CA -0.664 51.361 52.037 -0.021 0.000 0.850 119 A CB 0.286 19.282 19.000 -0.007 0.000 1.118 119 A HN 0.586 nan 8.150 nan 0.000 0.523 120 N N 1.359 120.049 118.700 -0.016 0.000 2.677 120 N HA 0.577 5.317 4.740 0.000 0.000 0.256 120 N C 0.270 175.784 175.510 0.007 0.000 1.441 120 N CA 0.045 53.092 53.050 -0.005 0.000 0.902 120 N CB -0.072 38.411 38.487 -0.006 0.000 1.540 120 N HN 0.665 nan 8.380 nan 0.000 0.382 121 A N -0.552 122.279 122.820 0.019 0.000 2.264 121 A HA 0.321 4.641 4.320 0.000 0.000 0.304 121 A C 0.518 178.145 177.584 0.072 0.000 1.100 121 A CA -0.417 51.652 52.037 0.054 0.000 0.839 121 A CB 0.099 19.133 19.000 0.057 0.000 1.121 121 A HN 0.603 nan 8.150 nan 0.000 0.496 122 Y N 0.424 120.721 120.300 -0.005 0.000 2.114 122 Y HA -0.275 4.276 4.550 0.001 0.000 0.282 122 Y C 2.264 178.157 175.900 -0.011 0.000 1.165 122 Y CA 2.687 60.784 58.100 -0.005 0.000 1.148 122 Y CB -0.270 38.188 38.460 -0.002 0.000 0.972 122 Y HN 0.563 nan 8.280 nan 0.000 0.504 123 c N 0.372 119.101 118.600 0.215 0.000 2.576 123 c HA 0.021 4.591 4.570 0.000 0.000 0.267 123 c C 2.004 176.120 174.090 0.043 0.000 1.364 123 c CA 0.262 56.665 56.329 0.123 0.000 1.723 123 c CB -0.806 41.761 42.510 0.095 0.000 1.778 123 c HN 0.510 nan 8.230 nan 0.000 0.572 124 E N 0.628 120.842 120.200 0.024 0.000 2.389 124 E HA 0.082 4.432 4.350 0.000 0.000 0.199 124 E C -0.130 176.447 176.600 -0.038 0.000 0.978 124 E CA 0.224 56.622 56.400 -0.003 0.000 0.912 124 E CB -0.144 29.560 29.700 0.007 0.000 0.907 124 E HN 0.618 nan 8.360 nan 0.000 0.494 125 N N 3.163 121.821 118.700 -0.071 0.000 2.422 125 N HA 0.191 4.931 4.740 0.000 0.000 0.264 125 N C -2.394 173.016 175.510 -0.166 0.000 1.063 125 N CA -1.107 51.874 53.050 -0.115 0.000 0.959 125 N CB 1.130 39.537 38.487 -0.133 0.000 1.087 125 N HN -0.072 nan 8.380 nan 0.000 0.483 126 P HA 0.134 nan 4.420 nan 0.000 0.273 126 P C -0.490 176.603 177.300 -0.345 0.000 1.250 126 P CA -0.086 62.800 63.100 -0.356 0.000 0.793 126 P CB 0.919 32.213 31.700 -0.677 0.000 1.011 127 D N 0.230 120.444 120.400 -0.310 0.000 2.181 127 D HA 0.442 5.082 4.640 0.000 0.000 0.248 127 D C -0.151 176.070 176.300 -0.131 0.000 1.020 127 D CA -0.005 53.888 54.000 -0.179 0.000 0.891 127 D CB 1.318 42.056 40.800 -0.105 0.000 1.187 127 D HN 0.194 nan 8.370 nan 0.000 0.443 128 I N 0.903 121.466 120.570 -0.011 0.000 2.545 128 I HA 0.342 4.512 4.170 0.000 0.000 0.292 128 I C -0.462 175.721 176.117 0.111 0.000 1.040 128 I CA -1.076 60.282 61.300 0.097 0.000 1.068 128 I CB 2.443 40.541 38.000 0.163 0.000 1.251 128 I HN -0.083 nan 8.210 nan 0.000 0.424 129 V N 6.923 126.913 119.914 0.127 0.000 2.540 129 V HA 0.454 4.574 4.120 0.000 0.000 0.302 129 V C -0.463 175.749 176.094 0.196 0.000 1.035 129 V CA -0.633 61.775 62.300 0.180 0.000 0.873 129 V CB 2.371 34.304 31.823 0.182 0.000 0.992 129 V HN 0.574 nan 8.190 nan 0.000 0.428 130 L N 7.015 128.397 121.223 0.266 0.000 2.367 130 L HA 0.505 4.845 4.340 0.000 0.000 0.275 130 L C -0.739 176.330 176.870 0.332 0.000 1.129 130 L CA -0.040 54.981 54.840 0.303 0.000 0.839 130 L CB 1.006 43.285 42.059 0.368 0.000 1.133 130 L HN 0.592 nan 8.230 nan 0.000 0.453 131 I N 3.977 124.678 120.570 0.219 0.000 2.447 131 I HA 0.334 4.504 4.170 0.000 0.000 0.287 131 I C 0.368 176.317 176.117 -0.280 0.000 1.023 131 I CA -0.427 60.913 61.300 0.066 0.000 1.083 131 I CB 1.870 39.817 38.000 -0.088 0.000 1.245 131 I HN 0.571 nan 8.210 nan 0.000 0.434 132 G N 3.968 112.500 108.800 -0.446 0.000 2.322 132 G HA2 0.370 4.330 3.960 0.000 0.000 0.309 132 G HA3 0.370 4.330 3.960 0.000 0.000 0.309 132 G C -0.775 173.877 174.900 -0.413 0.000 1.121 132 G CA -0.269 44.157 45.100 -1.124 0.000 0.886 132 G HN 0.500 nan 8.290 nan 0.000 0.447 133 N N 0.430 118.915 118.700 -0.359 0.000 2.502 133 N HA 0.336 5.076 4.740 0.000 0.000 0.280 133 N C 0.280 175.763 175.510 -0.046 0.000 1.223 133 N CA -0.696 52.302 53.050 -0.086 0.000 0.966 133 N CB 0.841 39.319 38.487 -0.014 0.000 1.203 133 N HN 0.541 nan 8.380 nan 0.000 0.565 134 K N -0.745 119.664 120.400 0.015 0.000 3.125 134 K HA -0.196 4.124 4.320 0.000 0.000 0.268 134 K C 0.222 176.835 176.600 0.023 0.000 1.078 134 K CA 0.596 56.897 56.287 0.023 0.000 0.775 134 K CB -1.947 30.568 32.500 0.025 0.000 1.253 134 K HN 0.505 nan 8.250 nan 0.000 0.486 135 A N 1.304 124.139 122.820 0.026 0.000 2.119 135 A HA -0.148 4.172 4.320 0.000 0.000 0.217 135 A C 1.697 179.302 177.584 0.034 0.000 1.153 135 A CA 1.452 53.510 52.037 0.035 0.000 0.692 135 A CB -0.151 18.878 19.000 0.049 0.000 0.799 135 A HN 0.599 nan 8.150 nan 0.000 0.458 136 D N -0.399 120.019 120.400 0.030 0.000 2.352 136 D HA 0.009 4.649 4.640 0.000 0.000 0.232 136 D C 0.201 176.515 176.300 0.024 0.000 1.055 136 D CA 0.263 54.278 54.000 0.026 0.000 0.891 136 D CB -0.198 40.616 40.800 0.022 0.000 0.897 136 D HN 0.415 nan 8.370 nan 0.000 0.529 137 L N 0.838 122.077 121.223 0.026 0.000 2.506 137 L HA 0.281 4.621 4.340 0.000 0.000 0.247 137 L C -1.852 175.034 176.870 0.025 0.000 1.141 137 L CA -1.639 53.215 54.840 0.024 0.000 0.973 137 L CB 1.899 43.973 42.059 0.026 0.000 1.319 137 L HN -0.264 nan 8.230 nan 0.000 0.455 138 P HA -0.082 nan 4.420 nan 0.000 0.215 138 P C 0.841 178.152 177.300 0.019 0.000 1.157 138 P CA 0.892 64.005 63.100 0.022 0.000 0.856 138 P CB 0.333 32.044 31.700 0.020 0.000 0.786 139 D N -0.616 119.794 120.400 0.016 0.000 2.351 139 D HA -0.145 4.495 4.640 0.000 0.000 0.216 139 D C 1.491 177.800 176.300 0.015 0.000 0.968 139 D CA 1.063 55.071 54.000 0.013 0.000 0.899 139 D CB -0.019 40.788 40.800 0.012 0.000 0.907 139 D HN 0.337 nan 8.370 nan 0.000 0.514 140 Q N -0.420 119.391 119.800 0.019 0.000 2.247 140 Q HA 0.144 4.484 4.340 0.000 0.000 0.211 140 Q C -0.021 175.996 176.000 0.028 0.000 0.861 140 Q CA -0.229 55.587 55.803 0.022 0.000 0.949 140 Q CB 0.684 29.437 28.738 0.024 0.000 1.115 140 Q HN -0.005 nan 8.270 nan 0.000 0.507 141 R N 1.329 121.845 120.500 0.027 0.000 2.513 141 R HA -0.091 4.249 4.340 0.000 0.000 0.333 141 R C 0.501 176.814 176.300 0.021 0.000 0.925 141 R CA 0.474 56.593 56.100 0.032 0.000 1.072 141 R CB 0.222 30.538 30.300 0.026 0.000 0.914 141 R HN 0.326 nan 8.270 nan 0.000 0.408 142 E N 1.451 121.669 120.200 0.031 0.000 2.216 142 E HA -0.012 4.338 4.350 0.000 0.000 0.192 142 E C -0.052 176.534 176.600 -0.023 0.000 0.973 142 E CA 0.557 56.965 56.400 0.013 0.000 0.851 142 E CB 0.576 30.296 29.700 0.032 0.000 0.804 142 E HN 0.263 nan 8.360 nan 0.000 0.477 143 V N 2.919 122.823 119.914 -0.016 0.000 2.370 143 V HA 0.119 4.239 4.120 0.000 0.000 0.279 143 V C 0.051 176.061 176.094 -0.140 0.000 1.029 143 V CA -0.912 61.311 62.300 -0.129 0.000 0.870 143 V CB 1.008 32.769 31.823 -0.103 0.000 0.984 143 V HN 0.096 nan 8.190 nan 0.000 0.451 144 N N 2.924 121.495 118.700 -0.216 0.000 2.374 144 N HA -0.040 4.700 4.740 0.000 0.000 0.241 144 N C 1.113 176.509 175.510 -0.191 0.000 1.262 144 N CA 0.382 53.328 53.050 -0.174 0.000 0.880 144 N CB 0.926 39.306 38.487 -0.179 0.000 1.105 144 N HN 0.841 nan 8.380 nan 0.000 0.438 145 E N 2.306 122.431 120.200 -0.125 0.000 2.028 145 E HA -0.110 4.241 4.350 0.000 0.000 0.191 145 E C 1.533 178.012 176.600 -0.202 0.000 0.988 145 E CA 1.506 57.825 56.400 -0.135 0.000 0.799 145 E CB -0.041 29.622 29.700 -0.061 0.000 0.755 145 E HN 0.586 nan 8.360 nan 0.000 0.447 146 R N -0.177 120.236 120.500 -0.144 0.000 2.103 146 R HA -0.160 4.180 4.340 0.000 0.000 0.242 146 R C 2.644 178.859 176.300 -0.142 0.000 1.142 146 R CA 2.054 58.081 56.100 -0.122 0.000 0.960 146 R CB -0.216 30.040 30.300 -0.074 0.000 0.858 146 R HN 0.425 nan 8.270 nan 0.000 0.439 147 Q N -0.686 119.002 119.800 -0.187 0.000 2.123 147 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 147 Q C 2.129 178.036 176.000 -0.155 0.000 0.966 147 Q CA 1.273 56.967 55.803 -0.182 0.000 0.845 147 Q CB -0.007 28.549 28.738 -0.302 0.000 0.907 147 Q HN 0.346 nan 8.270 nan 0.000 0.439 148 A N 1.259 123.893 122.820 -0.310 0.000 1.930 148 A HA -0.199 4.121 4.320 0.000 0.000 0.217 148 A C 2.030 179.465 177.584 -0.249 0.000 1.175 148 A CA 1.372 53.320 52.037 -0.148 0.000 0.627 148 A CB -0.425 18.481 19.000 -0.157 0.000 0.815 148 A HN 0.190 nan 8.150 nan 0.000 0.443 149 R N -0.341 119.891 120.500 -0.447 0.000 2.081 149 R HA -0.140 4.200 4.340 0.000 0.000 0.235 149 R C 2.017 178.295 176.300 -0.037 0.000 1.131 149 R CA 1.549 57.411 56.100 -0.397 0.000 0.960 149 R CB -0.153 29.998 30.300 -0.247 0.000 0.856 149 R HN 0.513 nan 8.270 nan 0.000 0.436 150 E N 0.769 120.964 120.200 -0.009 0.000 2.012 150 E HA -0.253 4.097 4.350 0.000 0.000 0.197 150 E C 2.072 178.747 176.600 0.124 0.000 1.007 150 E CA 1.241 57.676 56.400 0.059 0.000 0.816 150 E CB -0.484 29.251 29.700 0.058 0.000 0.762 150 E HN 0.397 nan 8.360 nan 0.000 0.451 151 L N 0.442 121.774 121.223 0.181 0.000 2.191 151 L HA -0.159 4.181 4.340 0.000 0.000 0.212 151 L C 2.399 179.436 176.870 0.278 0.000 1.103 151 L CA 0.874 55.859 54.840 0.241 0.000 0.769 151 L CB -0.366 41.805 42.059 0.186 0.000 0.908 151 L HN 0.089 nan 8.230 nan 0.000 0.438 152 A N -0.354 122.615 122.820 0.248 0.000 1.873 152 A HA -0.248 4.072 4.320 0.000 0.000 0.215 152 A C 2.242 179.974 177.584 0.248 0.000 1.186 152 A CA 1.674 53.886 52.037 0.290 0.000 0.616 152 A CB -0.435 18.817 19.000 0.419 0.000 0.823 152 A HN 0.461 nan 8.150 nan 0.000 0.442 153 E N 0.094 120.415 120.200 0.201 0.000 2.072 153 E HA -0.199 4.151 4.350 0.000 0.000 0.191 153 E C 1.774 178.426 176.600 0.087 0.000 0.985 153 E CA 1.299 57.781 56.400 0.136 0.000 0.801 153 E CB -0.122 29.642 29.700 0.108 0.000 0.750 153 E HN 0.576 nan 8.360 nan 0.000 0.452 154 K N -0.790 119.654 120.400 0.074 0.000 2.360 154 K HA -0.146 4.174 4.320 0.000 0.000 0.201 154 K C 0.632 177.064 176.600 -0.280 0.000 1.046 154 K CA 1.060 57.295 56.287 -0.087 0.000 0.945 154 K CB 0.034 32.479 32.500 -0.091 0.000 0.750 154 K HN 0.284 nan 8.250 nan 0.000 0.464 155 Y N -1.567 118.765 120.300 0.053 0.000 2.675 155 Y HA 0.209 4.758 4.550 -0.002 0.000 0.248 155 Y C 1.356 177.286 175.900 0.049 0.000 1.161 155 Y CA 0.025 58.153 58.100 0.046 0.000 1.203 155 Y CB 1.488 39.980 38.460 0.053 0.000 1.262 155 Y HN 0.139 nan 8.280 nan 0.000 0.544 156 G N 1.425 110.318 108.800 0.155 0.000 2.640 156 G HA2 -0.361 3.599 3.960 0.000 0.000 0.226 156 G HA3 -0.361 3.599 3.960 0.000 0.000 0.226 156 G C 0.623 175.601 174.900 0.130 0.000 1.222 156 G CA 0.058 45.227 45.100 0.115 0.000 0.729 156 G HN 0.433 nan 8.290 nan 0.000 0.516 157 I N 1.325 121.991 120.570 0.160 0.000 3.094 157 I HA 0.463 4.633 4.170 0.000 0.000 0.291 157 I C -1.675 174.546 176.117 0.174 0.000 1.250 157 I CA -1.230 60.164 61.300 0.157 0.000 1.401 157 I CB 0.027 38.128 38.000 0.168 0.000 1.343 157 I HN 0.151 nan 8.210 nan 0.000 0.599 158 P HA 0.271 nan 4.420 nan 0.000 0.278 158 P C -1.591 175.844 177.300 0.224 0.000 1.266 158 P CA -0.126 63.045 63.100 0.119 0.000 0.807 158 P CB 0.403 32.169 31.700 0.111 0.000 1.094 159 Y N -1.724 118.615 120.300 0.064 0.000 2.462 159 Y HA 0.792 5.344 4.550 0.004 0.000 0.346 159 Y C -1.605 174.274 175.900 -0.034 0.000 0.976 159 Y CA -1.464 56.715 58.100 0.132 0.000 1.044 159 Y CB 1.293 39.849 38.460 0.160 0.000 1.230 159 Y HN 0.113 nan 8.280 nan 0.000 0.455 160 F N 2.305 122.401 119.950 0.243 0.000 2.659 160 F HA 0.327 4.854 4.527 -0.000 0.000 0.342 160 F C -0.564 175.334 175.800 0.162 0.000 1.168 160 F CA -0.809 57.271 58.000 0.133 0.000 1.003 160 F CB 1.789 40.844 39.000 0.092 0.000 1.267 160 F HN 0.577 nan 8.300 nan 0.000 0.463 161 E N 2.885 123.267 120.200 0.303 0.000 2.217 161 E HA 0.271 4.621 4.350 0.000 0.000 0.279 161 E C 0.143 176.851 176.600 0.181 0.000 1.068 161 E CA -0.139 56.378 56.400 0.195 0.000 0.882 161 E CB 1.034 30.840 29.700 0.176 0.000 1.039 161 E HN 0.591 nan 8.360 nan 0.000 0.418 162 T N -0.379 114.262 114.554 0.145 0.000 2.910 162 T HA 0.542 4.892 4.350 0.000 0.000 0.287 162 T C -0.297 174.458 174.700 0.092 0.000 1.050 162 T CA -0.929 61.261 62.100 0.150 0.000 1.011 162 T CB 1.966 70.989 68.868 0.257 0.000 1.195 162 T HN 0.192 nan 8.240 nan 0.000 0.540 163 S N -0.576 115.160 115.700 0.059 0.000 2.737 163 S HA 0.568 5.038 4.470 0.000 0.000 0.269 163 S C 1.057 175.654 174.600 -0.005 0.000 1.150 163 S CA -0.123 58.100 58.200 0.038 0.000 1.077 163 S CB 0.490 63.706 63.200 0.027 0.000 1.075 163 S HN 1.183 nan 8.310 nan 0.000 0.476 164 A N 4.068 126.902 122.820 0.023 0.000 2.024 164 A HA 0.123 4.443 4.320 0.000 0.000 0.220 164 A C 2.100 179.681 177.584 -0.006 0.000 1.164 164 A CA 1.870 53.895 52.037 -0.019 0.000 0.643 164 A CB -0.737 18.316 19.000 0.089 0.000 0.806 164 A HN 1.312 nan 8.150 nan 0.000 0.451 165 A N -1.807 121.022 122.820 0.015 0.000 2.169 165 A HA 0.173 4.493 4.320 0.000 0.000 0.212 165 A C 2.044 179.630 177.584 0.003 0.000 1.153 165 A CA 1.698 53.745 52.037 0.017 0.000 0.756 165 A CB -0.356 18.658 19.000 0.024 0.000 0.813 165 A HN 0.404 nan 8.150 nan 0.000 0.471 166 T N -2.065 112.485 114.554 -0.008 0.000 3.045 166 T HA 0.403 4.753 4.350 0.000 0.000 0.239 166 T C 1.521 176.199 174.700 -0.036 0.000 1.008 166 T CA 1.105 63.197 62.100 -0.013 0.000 1.143 166 T CB 0.264 69.130 68.868 -0.003 0.000 0.894 166 T HN 1.233 nan 8.240 nan 0.000 0.451 167 G N 1.141 109.904 108.800 -0.062 0.000 2.192 167 G HA2 -0.196 3.764 3.960 0.000 0.000 0.193 167 G HA3 -0.196 3.764 3.960 0.000 0.000 0.193 167 G C 0.028 174.881 174.900 -0.079 0.000 0.999 167 G CA -0.131 44.912 45.100 -0.095 0.000 0.659 167 G HN 0.532 nan 8.290 nan 0.000 0.503 168 Q N 0.981 120.758 119.800 -0.039 0.000 2.263 168 Q HA 0.149 4.489 4.340 0.000 0.000 0.289 168 Q C 1.282 177.292 176.000 0.017 0.000 1.061 168 Q CA 0.741 56.546 55.803 0.003 0.000 0.927 168 Q CB -0.163 28.591 28.738 0.027 0.000 1.154 168 Q HN 0.479 nan 8.270 nan 0.000 0.378 169 N N 1.649 120.379 118.700 0.050 0.000 2.672 169 N HA -0.288 4.452 4.740 0.000 0.000 0.247 169 N C 0.790 176.292 175.510 -0.013 0.000 1.137 169 N CA 0.764 53.870 53.050 0.094 0.000 0.825 169 N CB -1.079 37.573 38.487 0.275 0.000 1.165 169 N HN 0.378 nan 8.380 nan 0.000 0.578 170 V N 0.728 120.572 119.914 -0.117 0.000 2.407 170 V HA -0.200 3.920 4.120 0.000 0.000 0.248 170 V C 2.323 178.314 176.094 -0.172 0.000 1.055 170 V CA 1.898 63.988 62.300 -0.351 0.000 1.049 170 V CB -0.195 31.291 31.823 -0.561 0.000 0.662 170 V HN 0.354 nan 8.190 nan 0.000 0.455 171 E N -0.203 119.961 120.200 -0.060 0.000 2.086 171 E HA -0.127 4.223 4.350 0.000 0.000 0.190 171 E C 2.227 178.817 176.600 -0.017 0.000 0.975 171 E CA 0.597 57.026 56.400 0.048 0.000 0.813 171 E CB -0.037 29.679 29.700 0.026 0.000 0.768 171 E HN 0.519 nan 8.360 nan 0.000 0.457 172 K N 0.528 120.888 120.400 -0.066 0.000 2.280 172 K HA -0.039 4.281 4.320 0.000 0.000 0.202 172 K C 2.170 178.467 176.600 -0.505 0.000 1.047 172 K CA 0.685 56.901 56.287 -0.118 0.000 0.942 172 K CB 0.114 32.654 32.500 0.067 0.000 0.739 172 K HN -0.091 nan 8.250 nan 0.000 0.457 173 S N 0.100 115.433 115.700 -0.611 0.000 2.329 173 S HA -0.100 4.370 4.470 0.000 0.000 0.215 173 S C 2.003 176.393 174.600 -0.351 0.000 1.031 173 S CA 1.191 58.934 58.200 -0.763 0.000 0.985 173 S CB -0.141 62.880 63.200 -0.298 0.000 0.917 173 S HN 0.025 nan 8.310 nan 0.000 0.441 174 V N 2.688 122.494 119.914 -0.180 0.000 2.332 174 V HA -0.168 3.953 4.120 0.000 0.000 0.248 174 V C 2.432 178.458 176.094 -0.113 0.000 1.055 174 V CA 1.616 63.802 62.300 -0.190 0.000 1.038 174 V CB -0.745 30.811 31.823 -0.446 0.000 0.651 174 V HN 0.441 nan 8.190 nan 0.000 0.450 175 E N 0.108 120.278 120.200 -0.050 0.000 2.106 175 E HA -0.170 4.180 4.350 0.000 0.000 0.192 175 E C 2.317 178.904 176.600 -0.023 0.000 0.984 175 E CA 1.776 58.174 56.400 -0.002 0.000 0.806 175 E CB -0.462 29.253 29.700 0.026 0.000 0.750 175 E HN 0.607 nan 8.360 nan 0.000 0.458 176 T N 2.410 116.924 114.554 -0.066 0.000 2.652 176 T HA -0.134 4.216 4.350 0.000 0.000 0.267 176 T C 2.051 176.745 174.700 -0.010 0.000 1.039 176 T CA 0.750 62.839 62.100 -0.018 0.000 1.153 176 T CB -0.287 68.572 68.868 -0.015 0.000 0.863 176 T HN 0.090 nan 8.240 nan 0.000 0.428 177 L N 0.328 121.521 121.223 -0.048 0.000 1.989 177 L HA -0.111 4.229 4.340 0.000 0.000 0.211 177 L C 2.576 179.429 176.870 -0.028 0.000 1.071 177 L CA 1.473 56.291 54.840 -0.037 0.000 0.749 177 L CB -0.593 41.428 42.059 -0.063 0.000 0.890 177 L HN 0.282 nan 8.230 nan 0.000 0.431 178 L N -0.239 120.965 121.223 -0.032 0.000 2.089 178 L HA -0.327 4.013 4.340 0.000 0.000 0.213 178 L C 2.050 178.920 176.870 0.001 0.000 1.079 178 L CA 1.828 56.661 54.840 -0.013 0.000 0.758 178 L CB -0.222 41.840 42.059 0.004 0.000 0.891 178 L HN 0.315 nan 8.230 nan 0.000 0.433 179 D N -0.895 119.509 120.400 0.007 0.000 2.137 179 D HA -0.143 4.497 4.640 0.000 0.000 0.202 179 D C 2.286 178.597 176.300 0.019 0.000 0.970 179 D CA 0.831 54.842 54.000 0.018 0.000 0.837 179 D CB 0.025 40.841 40.800 0.027 0.000 0.981 179 D HN 0.234 nan 8.370 nan 0.000 0.475 180 L N 0.739 121.972 121.223 0.017 0.000 2.042 180 L HA -0.156 4.184 4.340 0.000 0.000 0.210 180 L C 2.428 179.301 176.870 0.006 0.000 1.076 180 L CA 1.028 55.879 54.840 0.018 0.000 0.749 180 L CB -0.482 41.588 42.059 0.018 0.000 0.893 180 L HN 0.249 nan 8.230 nan 0.000 0.432 181 I N -4.062 116.503 120.570 -0.009 0.000 2.286 181 I HA -0.250 3.920 4.170 0.000 0.000 0.245 181 I C 2.549 178.668 176.117 0.003 0.000 1.104 181 I CA 0.939 62.230 61.300 -0.016 0.000 1.397 181 I CB -0.404 37.576 38.000 -0.034 0.000 1.072 181 I HN 0.112 nan 8.210 nan 0.000 0.417 182 M N 1.819 121.424 119.600 0.008 0.000 2.080 182 M HA -0.173 4.307 4.480 0.000 0.000 0.260 182 M C 2.203 178.518 176.300 0.025 0.000 1.068 182 M CA 1.883 57.192 55.300 0.015 0.000 1.109 182 M CB -1.209 31.399 32.600 0.015 0.000 1.342 182 M HN 0.273 nan 8.290 nan 0.000 0.405 183 K N -0.871 119.548 120.400 0.031 0.000 2.515 183 K HA -0.094 4.226 4.320 0.000 0.000 0.196 183 K C 2.065 178.706 176.600 0.068 0.000 1.038 183 K CA 0.555 56.869 56.287 0.044 0.000 0.967 183 K CB 0.008 32.535 32.500 0.046 0.000 0.780 183 K HN 0.243 nan 8.250 nan 0.000 0.483 184 R N 0.262 120.802 120.500 0.066 0.000 2.156 184 R HA 0.118 4.458 4.340 0.000 0.000 0.207 184 R C 1.928 178.284 176.300 0.094 0.000 1.040 184 R CA 0.442 56.608 56.100 0.110 0.000 1.013 184 R CB 0.166 30.503 30.300 0.062 0.000 0.931 184 R HN 0.123 nan 8.270 nan 0.000 0.465 185 M N 0.382 120.013 119.600 0.051 0.000 2.117 185 M HA -0.153 4.327 4.480 0.000 0.000 0.262 185 M C 2.076 178.395 176.300 0.031 0.000 1.065 185 M CA 1.621 56.943 55.300 0.036 0.000 1.114 185 M CB -0.441 32.171 32.600 0.021 0.000 1.361 185 M HN 0.234 nan 8.290 nan 0.000 0.408 186 E N 1.531 121.749 120.200 0.030 0.000 2.048 186 E HA -0.238 4.112 4.350 0.000 0.000 0.202 186 E C 1.372 177.979 176.600 0.011 0.000 1.021 186 E CA 1.603 58.015 56.400 0.020 0.000 0.825 186 E CB 0.019 29.732 29.700 0.022 0.000 0.756 186 E HN 0.435 nan 8.360 nan 0.000 0.454 187 K N -0.616 119.796 120.400 0.020 0.000 2.551 187 K HA 0.053 4.373 4.320 0.000 0.000 0.192 187 K C -0.016 176.562 176.600 -0.035 0.000 1.027 187 K CA -0.222 56.049 56.287 -0.027 0.000 1.059 187 K CB 0.105 32.572 32.500 -0.054 0.000 0.831 187 K HN 0.135 nan 8.250 nan 0.000 0.508 188 c N 0.000 118.606 118.600 0.009 0.000 2.653 188 c HA 0.000 4.570 4.570 0.000 0.000 0.325 188 c CA 0.000 56.338 56.329 0.015 0.000 1.963 188 c CB 0.000 42.543 42.510 0.055 0.000 2.134 188 c HN 0.000 nan 8.230 nan 0.000 0.568