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 1jts_1_N DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 N N 0.622 119.327 118.700 0.009 0.000 2.518 13 N HA 0.585 5.103 4.740 -0.371 0.000 0.283 13 N C -0.406 175.113 175.510 0.014 0.000 1.119 13 N CA -0.521 52.537 53.050 0.012 0.000 0.983 13 N CB 0.553 39.048 38.487 0.014 0.000 1.139 13 N HN 0.373 nan 8.380 nan 0.000 0.465 14 L N 2.908 124.142 121.223 0.018 0.000 2.399 14 L HA 0.310 4.427 4.340 -0.371 0.000 0.266 14 L C -0.001 176.889 176.870 0.034 0.000 1.114 14 L CA -0.756 54.096 54.840 0.019 0.000 0.804 14 L CB 0.777 42.846 42.059 0.017 0.000 1.146 14 L HN 0.375 nan 8.230 nan 0.000 0.451 15 L N 1.812 123.051 121.223 0.026 0.000 2.375 15 L HA 0.234 4.351 4.340 -0.371 0.000 0.271 15 L C -0.148 176.757 176.870 0.059 0.000 1.107 15 L CA -0.217 54.649 54.840 0.044 0.000 0.806 15 L CB 1.010 43.080 42.059 0.018 0.000 1.146 15 L HN 0.504 nan 8.230 nan 0.000 0.447 16 Y N 2.030 122.328 120.300 -0.004 0.000 2.497 16 Y HA 0.226 4.554 4.550 -0.370 0.000 0.334 16 Y C 0.309 176.206 175.900 -0.005 0.000 1.199 16 Y CA 0.666 58.763 58.100 -0.004 0.000 1.425 16 Y CB 0.929 39.387 38.460 -0.004 0.000 1.291 16 Y HN 0.640 nan 8.280 nan 0.000 0.562 17 T N 5.752 119.628 114.554 -1.130 0.000 3.047 17 T HA 0.279 4.406 4.350 -0.371 0.000 0.340 17 T C 0.080 174.257 174.700 -0.872 0.000 1.421 17 T CA -0.829 60.758 62.100 -0.855 0.000 1.090 17 T CB 1.114 69.773 68.868 -0.348 0.000 1.292 17 T HN 0.834 nan 8.240 nan 0.000 0.480 18 R N 1.843 122.011 120.500 -0.553 0.000 2.339 18 R HA 0.078 4.195 4.340 -0.371 0.000 0.199 18 R C 0.879 177.087 176.300 -0.153 0.000 1.018 18 R CA -0.035 55.916 56.100 -0.249 0.000 1.036 18 R CB -0.073 30.171 30.300 -0.094 0.000 0.899 18 R HN 0.405 nan 8.270 nan 0.000 0.473 19 N N 2.898 121.492 118.700 -0.176 0.000 2.429 19 N HA -0.093 4.424 4.740 -0.371 0.000 0.271 19 N C -0.225 175.236 175.510 -0.082 0.000 1.272 19 N CA 0.309 53.295 53.050 -0.107 0.000 0.921 19 N CB 0.629 39.053 38.487 -0.104 0.000 1.128 19 N HN 0.174 nan 8.380 nan 0.000 0.481 20 D N 3.152 123.523 120.400 -0.049 0.000 2.652 20 D HA -0.022 4.396 4.640 -0.371 0.000 0.247 20 D C -0.118 176.169 176.300 -0.022 0.000 1.232 20 D CA -0.192 53.792 54.000 -0.026 0.000 0.863 20 D CB -0.302 40.490 40.800 -0.012 0.000 1.023 20 D HN 0.022 nan 8.370 nan 0.000 0.474 21 V N 1.501 121.398 119.914 -0.029 0.000 2.546 21 V HA 0.121 4.018 4.120 -0.371 0.000 0.284 21 V C 0.972 177.057 176.094 -0.016 0.000 1.050 21 V CA -0.822 61.464 62.300 -0.023 0.000 0.981 21 V CB 1.256 33.062 31.823 -0.028 0.000 0.990 21 V HN 0.462 nan 8.190 nan 0.000 0.474 22 S N 2.999 118.693 115.700 -0.010 0.000 2.554 22 S HA -0.044 4.203 4.470 -0.371 0.000 0.290 22 S C 0.766 175.363 174.600 -0.004 0.000 1.309 22 S CA -0.230 57.968 58.200 -0.004 0.000 1.047 22 S CB 0.362 63.560 63.200 -0.003 0.000 0.828 22 S HN 0.729 nan 8.310 nan 0.000 0.509 23 D N 2.349 122.751 120.400 0.002 0.000 2.178 23 D HA -0.061 4.356 4.640 -0.371 0.000 0.201 23 D C 1.967 178.267 176.300 -0.000 0.000 0.980 23 D CA 1.444 55.446 54.000 0.004 0.000 0.842 23 D CB -0.515 40.292 40.800 0.011 0.000 0.948 23 D HN 0.582 nan 8.370 nan 0.000 0.472 24 S N 0.533 116.232 115.700 -0.001 0.000 2.338 24 S HA -0.127 4.121 4.470 -0.371 0.000 0.218 24 S C 1.843 176.440 174.600 -0.006 0.000 1.032 24 S CA 0.758 58.957 58.200 -0.002 0.000 0.999 24 S CB -0.166 63.033 63.200 -0.002 0.000 0.905 24 S HN 0.306 nan 8.310 nan 0.000 0.439 25 E N 0.916 121.111 120.200 -0.008 0.000 2.160 25 E HA -0.171 3.956 4.350 -0.371 0.000 0.195 25 E C 2.108 178.699 176.600 -0.015 0.000 0.991 25 E CA 0.934 57.327 56.400 -0.012 0.000 0.810 25 E CB -0.042 29.651 29.700 -0.013 0.000 0.742 25 E HN 0.397 nan 8.360 nan 0.000 0.466 26 K N 0.690 121.082 120.400 -0.014 0.000 1.973 26 K HA -0.148 3.949 4.320 -0.371 0.000 0.212 26 K C 2.168 178.758 176.600 -0.015 0.000 1.047 26 K CA 1.239 57.515 56.287 -0.018 0.000 0.937 26 K CB -0.078 32.411 32.500 -0.018 0.000 0.721 26 K HN -0.033 nan 8.250 nan 0.000 0.440 27 K N 0.539 120.933 120.400 -0.010 0.000 2.032 27 K HA -0.164 3.933 4.320 -0.371 0.000 0.209 27 K C 2.282 178.876 176.600 -0.009 0.000 1.048 27 K CA 1.361 57.644 56.287 -0.008 0.000 0.927 27 K CB -0.248 32.250 32.500 -0.003 0.000 0.712 27 K HN 0.162 nan 8.250 nan 0.000 0.441 28 A N 1.153 123.967 122.820 -0.009 0.000 1.859 28 A HA -0.211 3.887 4.320 -0.371 0.000 0.217 28 A C 2.323 179.899 177.584 -0.014 0.000 1.198 28 A CA 2.408 54.439 52.037 -0.010 0.000 0.629 28 A CB -1.223 17.771 19.000 -0.010 0.000 0.830 28 A HN 0.305 nan 8.150 nan 0.000 0.446 29 T N -0.225 114.318 114.554 -0.018 0.000 2.684 29 T HA -0.138 3.989 4.350 -0.371 0.000 0.267 29 T C 1.874 176.559 174.700 -0.025 0.000 1.036 29 T CA 1.616 63.702 62.100 -0.023 0.000 1.148 29 T CB -0.589 68.263 68.868 -0.026 0.000 0.863 29 T HN 0.156 nan 8.240 nan 0.000 0.436 30 V N 1.995 121.896 119.914 -0.022 0.000 2.324 30 V HA -0.190 3.707 4.120 -0.371 0.000 0.250 30 V C 2.663 178.746 176.094 -0.019 0.000 1.060 30 V CA 1.685 63.971 62.300 -0.022 0.000 1.042 30 V CB -0.585 31.228 31.823 -0.018 0.000 0.650 30 V HN 0.468 nan 8.190 nan 0.000 0.450 31 E N -0.150 120.042 120.200 -0.014 0.000 2.072 31 E HA -0.179 3.948 4.350 -0.371 0.000 0.191 31 E C 2.119 178.712 176.600 -0.012 0.000 0.985 31 E CA 0.935 57.328 56.400 -0.010 0.000 0.801 31 E CB -0.695 29.001 29.700 -0.006 0.000 0.750 31 E HN 0.480 nan 8.360 nan 0.000 0.452 32 L N 1.038 122.252 121.223 -0.016 0.000 2.042 32 L HA -0.139 3.978 4.340 -0.371 0.000 0.210 32 L C 2.195 179.048 176.870 -0.028 0.000 1.076 32 L CA 1.508 56.337 54.840 -0.018 0.000 0.749 32 L CB -0.691 41.355 42.059 -0.021 0.000 0.893 32 L HN 0.058 nan 8.230 nan 0.000 0.432 33 L N -0.682 120.518 121.223 -0.039 0.000 2.027 33 L HA -0.179 3.938 4.340 -0.371 0.000 0.206 33 L C 2.372 179.211 176.870 -0.052 0.000 1.074 33 L CA 1.247 56.051 54.840 -0.060 0.000 0.745 33 L CB -0.847 41.174 42.059 -0.063 0.000 0.898 33 L HN 0.340 nan 8.230 nan 0.000 0.433 34 N N 0.085 118.766 118.700 -0.032 0.000 2.272 34 N HA -0.185 4.332 4.740 -0.371 0.000 0.185 34 N C 1.923 177.431 175.510 -0.004 0.000 1.014 34 N CA 1.069 54.108 53.050 -0.018 0.000 0.870 34 N CB -0.116 38.365 38.487 -0.010 0.000 0.975 34 N HN 0.303 nan 8.380 nan 0.000 0.433 35 R N 0.764 121.263 120.500 -0.001 0.000 2.075 35 R HA -0.078 4.039 4.340 -0.371 0.000 0.230 35 R C 2.083 178.406 176.300 0.039 0.000 1.140 35 R CA 1.233 57.343 56.100 0.017 0.000 0.928 35 R CB -0.034 30.274 30.300 0.014 0.000 0.834 35 R HN 0.230 nan 8.270 nan 0.000 0.429 36 Q N 0.083 119.898 119.800 0.025 0.000 2.112 36 Q HA -0.154 3.963 4.340 -0.371 0.000 0.206 36 Q C 2.269 178.314 176.000 0.076 0.000 0.987 36 Q CA 1.424 57.266 55.803 0.065 0.000 0.858 36 Q CB -0.569 28.112 28.738 -0.094 0.000 0.905 36 Q HN 0.229 nan 8.270 nan 0.000 0.420 37 V N 1.544 121.439 119.914 -0.031 0.000 2.252 37 V HA -0.284 3.614 4.120 -0.371 0.000 0.249 37 V C 2.421 178.562 176.094 0.078 0.000 1.056 37 V CA 1.794 64.087 62.300 -0.012 0.000 1.022 37 V CB -0.661 31.143 31.823 -0.031 0.000 0.641 37 V HN 0.278 nan 8.190 nan 0.000 0.445 38 I N -0.473 120.134 120.570 0.062 0.000 2.118 38 I HA -0.377 3.571 4.170 -0.371 0.000 0.241 38 I C 2.677 178.846 176.117 0.086 0.000 1.070 38 I CA 2.239 63.576 61.300 0.062 0.000 1.327 38 I CB -0.490 37.536 38.000 0.043 0.000 1.034 38 I HN 0.404 nan 8.210 nan 0.000 0.405 39 Q N 0.458 120.328 119.800 0.116 0.000 2.096 39 Q HA -0.224 3.893 4.340 -0.371 0.000 0.204 39 Q C 2.231 178.282 176.000 0.086 0.000 0.982 39 Q CA 1.947 57.809 55.803 0.099 0.000 0.850 39 Q CB -0.043 28.770 28.738 0.125 0.000 0.901 39 Q HN 0.357 nan 8.270 nan 0.000 0.422 40 F N 0.257 120.176 119.950 -0.052 0.000 2.163 40 F HA -0.097 4.188 4.527 -0.404 0.000 0.297 40 F C 2.056 177.828 175.800 -0.046 0.000 1.094 40 F CA 0.807 58.772 58.000 -0.058 0.000 1.290 40 F CB -0.273 38.712 39.000 -0.026 0.000 1.017 40 F HN 0.078 nan 8.300 nan 0.000 0.483 41 I N -0.091 120.580 120.570 0.169 0.000 2.194 41 I HA -0.332 3.615 4.170 -0.371 0.000 0.246 41 I C 2.199 178.335 176.117 0.031 0.000 1.093 41 I CA 1.892 63.242 61.300 0.083 0.000 1.355 41 I CB -0.422 37.616 38.000 0.064 0.000 1.046 41 I HN 0.108 nan 8.210 nan 0.000 0.413 42 D N 0.818 121.230 120.400 0.021 0.000 2.097 42 D HA -0.184 4.234 4.640 -0.371 0.000 0.197 42 D C 2.018 178.284 176.300 -0.057 0.000 0.984 42 D CA 0.953 54.950 54.000 -0.005 0.000 0.826 42 D CB -0.034 40.770 40.800 0.007 0.000 0.973 42 D HN 0.103 nan 8.370 nan 0.000 0.460 43 L N 0.542 121.692 121.223 -0.121 0.000 2.079 43 L HA -0.158 3.959 4.340 -0.371 0.000 0.210 43 L C 2.329 179.087 176.870 -0.186 0.000 1.081 43 L CA 2.286 56.984 54.840 -0.236 0.000 0.752 43 L CB -1.033 40.738 42.059 -0.481 0.000 0.896 43 L HN 0.194 nan 8.230 nan 0.000 0.433 44 S N -1.108 114.521 115.700 -0.119 0.000 2.355 44 S HA -0.205 4.042 4.470 -0.371 0.000 0.222 44 S C 2.096 176.625 174.600 -0.118 0.000 1.031 44 S CA 1.457 59.606 58.200 -0.085 0.000 0.993 44 S CB -1.103 62.081 63.200 -0.026 0.000 0.859 44 S HN 0.474 nan 8.310 nan 0.000 0.453 45 L N 0.870 122.042 121.223 -0.085 0.000 2.042 45 L HA -0.077 4.041 4.340 -0.371 0.000 0.210 45 L C 2.662 179.449 176.870 -0.138 0.000 1.076 45 L CA 1.450 56.240 54.840 -0.083 0.000 0.749 45 L CB -0.613 41.438 42.059 -0.013 0.000 0.893 45 L HN 0.338 nan 8.230 nan 0.000 0.432 46 I N -0.780 119.703 120.570 -0.144 0.000 2.226 46 I HA -0.275 3.672 4.170 -0.371 0.000 0.245 46 I C 2.466 178.376 176.117 -0.346 0.000 1.100 46 I CA 1.518 62.666 61.300 -0.254 0.000 1.374 46 I CB -0.502 37.382 38.000 -0.194 0.000 1.057 46 I HN 0.274 nan 8.210 nan 0.000 0.413 47 T N 0.477 114.905 114.554 -0.211 0.000 2.720 47 T HA -0.187 3.941 4.350 -0.371 0.000 0.268 47 T C 2.007 176.503 174.700 -0.339 0.000 1.037 47 T CA 1.120 63.114 62.100 -0.176 0.000 1.144 47 T CB -0.131 68.708 68.868 -0.049 0.000 0.864 47 T HN 0.126 nan 8.240 nan 0.000 0.444 48 K N 0.817 120.938 120.400 -0.465 0.000 2.097 48 K HA -0.026 4.071 4.320 -0.371 0.000 0.205 48 K C 2.474 178.610 176.600 -0.774 0.000 1.050 48 K CA 1.148 56.928 56.287 -0.845 0.000 0.938 48 K CB -0.417 31.432 32.500 -1.086 0.000 0.718 48 K HN 0.300 nan 8.250 nan 0.000 0.442 49 Q N 0.673 120.241 119.800 -0.387 0.000 2.030 49 Q HA -0.101 4.016 4.340 -0.371 0.000 0.204 49 Q C 1.836 177.780 176.000 -0.093 0.000 0.986 49 Q CA 2.395 58.169 55.803 -0.048 0.000 0.843 49 Q CB -0.481 28.218 28.738 -0.064 0.000 0.904 49 Q HN 0.243 nan 8.270 nan 0.000 0.420 50 A N -0.533 122.088 122.820 -0.332 0.000 1.877 50 A HA -0.236 3.861 4.320 -0.371 0.000 0.216 50 A C 2.033 179.375 177.584 -0.403 0.000 1.186 50 A CA 1.945 53.703 52.037 -0.465 0.000 0.620 50 A CB -1.249 17.568 19.000 -0.305 0.000 0.822 50 A HN 0.763 nan 8.150 nan 0.000 0.443 51 H N -1.753 117.102 119.070 -0.358 0.000 2.319 51 H HA -0.231 4.104 4.556 -0.368 0.000 0.297 51 H C 1.828 177.196 175.328 0.065 0.000 1.097 51 H CA 2.495 58.383 56.048 -0.265 0.000 1.285 51 H CB -0.286 29.168 29.762 -0.513 0.000 1.368 51 H HN 0.605 nan 8.280 nan 0.000 0.495 52 W N 0.780 122.008 121.300 -0.120 0.000 2.381 52 W HA -0.009 4.434 4.660 -0.362 0.000 0.301 52 W C 1.101 177.565 176.519 -0.092 0.000 1.205 52 W CA 0.865 58.148 57.345 -0.104 0.000 1.285 52 W CB -0.605 28.855 29.460 0.000 0.000 1.133 52 W HN 0.366 nan 8.180 nan 0.000 0.521 53 N N 0.387 119.155 118.700 0.112 0.000 2.295 53 N HA 0.067 4.584 4.740 -0.371 0.000 0.221 53 N C 0.320 175.745 175.510 -0.142 0.000 1.129 53 N CA 0.214 53.236 53.050 -0.047 0.000 0.836 53 N CB -0.117 38.372 38.487 0.003 0.000 1.040 53 N HN 0.219 nan 8.380 nan 0.000 0.494 54 M N -0.541 119.026 119.600 -0.054 0.000 2.444 54 M HA 0.555 4.812 4.480 -0.371 0.000 0.319 54 M C -0.403 175.963 176.300 0.110 0.000 1.183 54 M CA -0.414 54.947 55.300 0.100 0.000 1.032 54 M CB 1.763 34.442 32.600 0.131 0.000 1.569 54 M HN -0.237 nan 8.290 nan 0.000 0.468 55 R N 0.199 120.768 120.500 0.115 0.000 2.680 55 R HA 0.831 4.948 4.340 -0.371 0.000 0.269 55 R C -0.729 175.611 176.300 0.067 0.000 1.026 55 R CA -0.273 55.798 56.100 -0.048 0.000 0.889 55 R CB 2.401 32.671 30.300 -0.051 0.000 1.241 55 R HN 1.177 nan 8.270 nan 0.000 0.463 56 G N 0.409 109.224 108.800 0.025 0.000 2.331 56 G HA2 0.241 3.978 3.960 -0.371 0.000 0.479 56 G HA3 0.241 3.978 3.960 -0.371 0.000 0.479 56 G C -1.249 173.710 174.900 0.099 0.000 1.262 56 G CA -0.566 44.573 45.100 0.065 0.000 1.029 56 G HN 0.749 nan 8.290 nan 0.000 0.487 57 A N -0.269 122.596 122.820 0.075 0.000 2.531 57 A HA 0.510 4.607 4.320 -0.371 0.000 0.236 57 A C 1.268 178.900 177.584 0.080 0.000 1.062 57 A CA 1.675 53.751 52.037 0.065 0.000 0.760 57 A CB -0.224 18.800 19.000 0.040 0.000 0.995 57 A HN 2.588 nan 8.150 nan 0.000 0.501 58 N N -0.038 118.700 118.700 0.064 0.000 2.735 58 N HA -0.255 4.262 4.740 -0.371 0.000 0.248 58 N C -0.003 175.532 175.510 0.042 0.000 1.083 58 N CA 1.453 54.521 53.050 0.030 0.000 0.703 58 N CB -1.782 36.699 38.487 -0.009 0.000 1.005 58 N HN 0.806 nan 8.380 nan 0.000 0.550 59 F N 0.384 120.320 119.950 -0.024 0.000 2.031 59 F HA -0.082 4.225 4.527 -0.366 0.000 0.295 59 F C 2.069 177.861 175.800 -0.013 0.000 1.133 59 F CA 1.718 59.702 58.000 -0.027 0.000 1.188 59 F CB -0.616 38.353 39.000 -0.052 0.000 0.974 59 F HN 0.195 nan 8.300 nan 0.000 0.473 60 I N 1.442 121.754 120.570 -0.429 0.000 2.118 60 I HA -0.291 3.656 4.170 -0.371 0.000 0.241 60 I C 2.489 178.408 176.117 -0.330 0.000 1.070 60 I CA 1.866 62.865 61.300 -0.503 0.000 1.327 60 I CB -1.281 36.667 38.000 -0.087 0.000 1.034 60 I HN 0.319 nan 8.210 nan 0.000 0.405 61 A N -0.614 122.080 122.820 -0.209 0.000 1.908 61 A HA -0.175 3.922 4.320 -0.371 0.000 0.218 61 A C 2.378 179.817 177.584 -0.242 0.000 1.181 61 A CA 2.336 54.257 52.037 -0.193 0.000 0.627 61 A CB -1.268 17.639 19.000 -0.155 0.000 0.818 61 A HN 0.354 nan 8.150 nan 0.000 0.445 62 V N -0.336 119.434 119.914 -0.240 0.000 2.379 62 V HA -0.246 3.651 4.120 -0.371 0.000 0.245 62 V C 2.457 178.387 176.094 -0.274 0.000 1.044 62 V CA 1.985 64.142 62.300 -0.239 0.000 1.036 62 V CB -1.038 30.695 31.823 -0.149 0.000 0.664 62 V HN 0.804 nan 8.190 nan 0.000 0.453 63 H N 0.845 119.638 119.070 -0.463 0.000 2.289 63 H HA -0.209 4.127 4.556 -0.368 0.000 0.296 63 H C 2.328 177.538 175.328 -0.197 0.000 1.091 63 H CA 2.410 58.196 56.048 -0.436 0.000 1.274 63 H CB 0.187 29.352 29.762 -0.996 0.000 1.364 63 H HN 0.555 nan 8.280 nan 0.000 0.490 64 E N 0.271 120.288 120.200 -0.306 0.000 2.072 64 E HA -0.164 3.963 4.350 -0.371 0.000 0.191 64 E C 2.543 178.900 176.600 -0.405 0.000 0.985 64 E CA 0.786 56.998 56.400 -0.313 0.000 0.801 64 E CB -0.111 29.474 29.700 -0.192 0.000 0.750 64 E HN 0.469 nan 8.360 nan 0.000 0.452 65 M N 0.790 120.133 119.600 -0.428 0.000 2.082 65 M HA -0.226 4.031 4.480 -0.371 0.000 0.258 65 M C 1.896 177.594 176.300 -1.004 0.000 1.069 65 M CA 1.387 56.319 55.300 -0.613 0.000 1.102 65 M CB 0.009 32.288 32.600 -0.536 0.000 1.336 65 M HN 0.118 nan 8.290 nan 0.000 0.404 66 L N 0.845 121.592 121.223 -0.794 0.000 2.079 66 L HA -0.243 3.874 4.340 -0.371 0.000 0.210 66 L C 2.180 178.635 176.870 -0.691 0.000 1.081 66 L CA 1.879 56.266 54.840 -0.755 0.000 0.752 66 L CB -1.427 40.385 42.059 -0.412 0.000 0.896 66 L HN 0.374 nan 8.230 nan 0.000 0.433 67 D N -0.754 119.225 120.400 -0.701 0.000 2.123 67 D HA -0.151 4.267 4.640 -0.371 0.000 0.196 67 D C 2.094 178.136 176.300 -0.430 0.000 0.992 67 D CA 1.356 54.969 54.000 -0.645 0.000 0.833 67 D CB -0.035 40.394 40.800 -0.619 0.000 0.954 67 D HN 0.377 nan 8.370 nan 0.000 0.455 68 G N 0.042 108.578 108.800 -0.441 0.000 2.446 68 G HA2 -0.267 3.470 3.960 -0.371 0.000 0.217 68 G HA3 -0.267 3.470 3.960 -0.371 0.000 0.217 68 G C 1.456 176.241 174.900 -0.193 0.000 1.168 68 G CA 0.453 45.383 45.100 -0.284 0.000 0.771 68 G HN 0.184 nan 8.290 nan 0.000 0.551 69 F N 0.905 120.574 119.950 -0.470 0.000 2.126 69 F HA 0.017 4.344 4.527 -0.333 0.000 0.299 69 F C 2.638 178.301 175.800 -0.229 0.000 1.096 69 F CA 0.869 58.474 58.000 -0.659 0.000 1.255 69 F CB -1.040 37.533 39.000 -0.711 0.000 0.997 69 F HN 0.074 nan 8.300 nan 0.000 0.479 70 R N 0.069 120.546 120.500 -0.038 0.000 2.096 70 R HA -0.183 3.934 4.340 -0.371 0.000 0.240 70 R C 2.148 178.446 176.300 -0.004 0.000 1.139 70 R CA 2.278 58.345 56.100 -0.054 0.000 0.952 70 R CB -0.660 29.517 30.300 -0.205 0.000 0.854 70 R HN 0.229 nan 8.270 nan 0.000 0.436 71 T N 0.512 115.045 114.554 -0.035 0.000 2.684 71 T HA -0.162 3.966 4.350 -0.371 0.000 0.267 71 T C 1.762 176.502 174.700 0.066 0.000 1.036 71 T CA 1.519 63.617 62.100 -0.003 0.000 1.148 71 T CB -0.289 68.561 68.868 -0.030 0.000 0.863 71 T HN 0.474 nan 8.240 nan 0.000 0.436 72 A N 1.154 124.067 122.820 0.154 0.000 1.877 72 A HA -0.005 4.092 4.320 -0.371 0.000 0.216 72 A C 2.189 179.976 177.584 0.337 0.000 1.186 72 A CA 1.128 53.323 52.037 0.264 0.000 0.620 72 A CB -0.813 18.529 19.000 0.571 0.000 0.822 72 A HN 0.323 nan 8.150 nan 0.000 0.443 73 L N 0.065 121.522 121.223 0.391 0.000 1.971 73 L HA -0.211 3.906 4.340 -0.371 0.000 0.215 73 L C 2.481 179.542 176.870 0.318 0.000 1.072 73 L CA 1.834 56.927 54.840 0.421 0.000 0.758 73 L CB -0.944 41.260 42.059 0.241 0.000 0.889 73 L HN 0.437 nan 8.230 nan 0.000 0.433 74 I N -1.466 119.203 120.570 0.164 0.000 2.185 74 I HA -0.456 3.491 4.170 -0.371 0.000 0.246 74 I C 2.836 178.983 176.117 0.050 0.000 1.088 74 I CA 1.573 62.927 61.300 0.090 0.000 1.347 74 I CB -0.545 37.478 38.000 0.038 0.000 1.041 74 I HN 0.502 nan 8.210 nan 0.000 0.415 75 C N 0.926 120.232 119.300 0.010 0.000 2.413 75 C HA -0.219 4.018 4.460 -0.371 0.000 0.277 75 C C 2.945 177.864 174.990 -0.119 0.000 1.228 75 C CA 1.230 60.196 59.018 -0.088 0.000 1.731 75 C CB -1.233 26.404 27.740 -0.171 0.000 2.042 75 C HN 0.474 nan 8.230 nan 0.000 0.468 76 H N 0.409 119.498 119.070 0.032 0.000 2.319 76 H HA -0.134 4.179 4.556 -0.405 0.000 0.299 76 H C 2.348 177.560 175.328 -0.193 0.000 1.092 76 H CA 1.991 58.000 56.048 -0.066 0.000 1.302 76 H CB -1.025 28.732 29.762 -0.010 0.000 1.373 76 H HN 0.603 nan 8.280 nan 0.000 0.497 77 L N 0.632 121.842 121.223 -0.022 0.000 1.997 77 L HA -0.238 3.879 4.340 -0.371 0.000 0.216 77 L C 2.646 179.466 176.870 -0.082 0.000 1.074 77 L CA 1.892 56.667 54.840 -0.108 0.000 0.763 77 L CB -0.549 41.553 42.059 0.071 0.000 0.890 77 L HN 0.225 nan 8.230 nan 0.000 0.434 78 A N -0.694 122.103 122.820 -0.039 0.000 1.908 78 A HA -0.213 3.884 4.320 -0.371 0.000 0.218 78 A C 2.200 179.751 177.584 -0.055 0.000 1.181 78 A CA 2.349 54.363 52.037 -0.040 0.000 0.627 78 A CB -1.172 17.810 19.000 -0.030 0.000 0.818 78 A HN 0.595 nan 8.150 nan 0.000 0.445 79 T N 0.277 114.791 114.554 -0.065 0.000 2.746 79 T HA -0.168 3.959 4.350 -0.371 0.000 0.267 79 T C 1.936 176.592 174.700 -0.074 0.000 1.039 79 T CA 1.832 63.894 62.100 -0.064 0.000 1.142 79 T CB -0.339 68.494 68.868 -0.057 0.000 0.866 79 T HN 0.488 nan 8.240 nan 0.000 0.444 80 M N 1.001 120.535 119.600 -0.109 0.000 2.099 80 M HA 0.005 4.263 4.480 -0.371 0.000 0.262 80 M C 2.945 179.193 176.300 -0.087 0.000 1.067 80 M CA 1.530 56.757 55.300 -0.122 0.000 1.124 80 M CB -0.613 31.865 32.600 -0.204 0.000 1.353 80 M HN 0.294 nan 8.290 nan 0.000 0.410 81 A N 0.686 123.459 122.820 -0.078 0.000 1.892 81 A HA -0.226 3.871 4.320 -0.371 0.000 0.218 81 A C 1.946 179.504 177.584 -0.043 0.000 1.188 81 A CA 2.118 54.124 52.037 -0.052 0.000 0.631 81 A CB -0.845 18.131 19.000 -0.039 0.000 0.822 81 A HN 0.566 nan 8.150 nan 0.000 0.447 82 E N -1.235 118.939 120.200 -0.044 0.000 2.051 82 E HA -0.227 3.900 4.350 -0.371 0.000 0.192 82 E C 2.321 178.896 176.600 -0.041 0.000 0.991 82 E CA 1.230 57.606 56.400 -0.039 0.000 0.799 82 E CB -0.150 29.528 29.700 -0.037 0.000 0.748 82 E HN 0.448 nan 8.360 nan 0.000 0.449 83 R N 1.249 121.721 120.500 -0.047 0.000 2.096 83 R HA -0.155 3.962 4.340 -0.371 0.000 0.240 83 R C 1.997 178.271 176.300 -0.044 0.000 1.139 83 R CA 1.842 57.914 56.100 -0.046 0.000 0.952 83 R CB -0.866 29.403 30.300 -0.051 0.000 0.854 83 R HN 0.175 nan 8.270 nan 0.000 0.436 84 A N -0.412 122.381 122.820 -0.044 0.000 1.883 84 A HA -0.128 3.969 4.320 -0.371 0.000 0.217 84 A C 2.383 179.946 177.584 -0.034 0.000 1.186 84 A CA 1.956 53.971 52.037 -0.038 0.000 0.624 84 A CB -0.858 18.120 19.000 -0.036 0.000 0.822 84 A HN 0.190 nan 8.150 nan 0.000 0.444 85 V N -0.013 119.882 119.914 -0.032 0.000 2.407 85 V HA -0.317 3.580 4.120 -0.371 0.000 0.248 85 V C 2.559 178.631 176.094 -0.037 0.000 1.055 85 V CA 2.239 64.522 62.300 -0.030 0.000 1.049 85 V CB -0.973 30.835 31.823 -0.026 0.000 0.662 85 V HN 0.660 nan 8.190 nan 0.000 0.455 86 Q N -0.473 119.303 119.800 -0.041 0.000 2.224 86 Q HA -0.044 4.073 4.340 -0.371 0.000 0.203 86 Q C 1.956 177.922 176.000 -0.057 0.000 0.970 86 Q CA 1.099 56.872 55.803 -0.049 0.000 0.865 86 Q CB -0.116 28.595 28.738 -0.046 0.000 0.922 86 Q HN 0.545 nan 8.270 nan 0.000 0.445 87 L N -1.014 120.180 121.223 -0.049 0.000 2.591 87 L HA 0.164 4.282 4.340 -0.371 0.000 0.228 87 L C 0.968 177.810 176.870 -0.047 0.000 1.133 87 L CA 0.407 55.217 54.840 -0.049 0.000 0.880 87 L CB 0.139 42.174 42.059 -0.039 0.000 1.033 87 L HN 0.433 nan 8.230 nan 0.000 0.450 88 G N -0.461 108.312 108.800 -0.045 0.000 2.159 88 G HA2 -0.197 3.541 3.960 -0.371 0.000 0.227 88 G HA3 -0.197 3.541 3.960 -0.371 0.000 0.227 88 G C 0.479 175.368 174.900 -0.018 0.000 0.986 88 G CA -0.211 44.868 45.100 -0.035 0.000 0.651 88 G HN 0.484 nan 8.290 nan 0.000 0.523 89 G N -1.294 107.494 108.800 -0.020 0.000 2.543 89 G HA2 0.676 4.413 3.960 -0.371 0.000 0.267 89 G HA3 0.676 4.413 3.960 -0.371 0.000 0.267 89 G C -0.511 174.383 174.900 -0.011 0.000 1.406 89 G CA 0.004 45.096 45.100 -0.013 0.000 1.048 89 G HN 0.994 nan 8.290 nan 0.000 0.548 90 V N 0.290 120.199 119.914 -0.009 0.000 2.483 90 V HA 0.607 4.504 4.120 -0.371 0.000 0.297 90 V C 0.387 176.476 176.094 -0.008 0.000 1.027 90 V CA -0.823 61.473 62.300 -0.006 0.000 0.855 90 V CB 1.172 32.994 31.823 -0.001 0.000 0.995 90 V HN 1.046 nan 8.190 nan 0.000 0.424 91 A N 6.382 129.196 122.820 -0.010 0.000 2.409 91 A HA 0.721 4.819 4.320 -0.371 0.000 0.262 91 A C -0.462 177.120 177.584 -0.004 0.000 1.113 91 A CA -0.097 51.932 52.037 -0.012 0.000 0.790 91 A CB 0.045 19.035 19.000 -0.015 0.000 1.046 91 A HN 0.810 nan 8.150 nan 0.000 0.496 92 L N 2.997 124.219 121.223 -0.002 0.000 2.298 92 L HA 0.611 4.728 4.340 -0.371 0.000 0.284 92 L C 0.911 177.787 176.870 0.009 0.000 1.013 92 L CA -0.146 54.697 54.840 0.004 0.000 0.824 92 L CB 1.833 43.895 42.059 0.006 0.000 1.221 92 L HN 0.871 nan 8.230 nan 0.000 0.418 93 G N 0.698 109.505 108.800 0.012 0.000 4.658 93 G HA2 0.109 3.847 3.960 -0.371 0.000 0.279 93 G HA3 0.109 3.847 3.960 -0.371 0.000 0.279 93 G C 0.234 175.147 174.900 0.021 0.000 0.997 93 G CA -0.048 45.062 45.100 0.018 0.000 0.765 93 G HN 0.514 nan 8.290 nan 0.000 0.442 94 T N -2.415 112.151 114.554 0.020 0.000 2.882 94 T HA 0.363 4.490 4.350 -0.371 0.000 0.287 94 T C 1.659 176.375 174.700 0.026 0.000 1.014 94 T CA 0.479 62.592 62.100 0.022 0.000 1.049 94 T CB 1.602 70.482 68.868 0.019 0.000 1.001 94 T HN -0.107 nan 8.240 nan 0.000 0.525 95 T N 1.816 116.387 114.554 0.029 0.000 2.665 95 T HA -0.203 3.924 4.350 -0.371 0.000 0.268 95 T C 2.281 177.000 174.700 0.030 0.000 1.035 95 T CA 1.809 63.929 62.100 0.033 0.000 1.151 95 T CB -0.365 68.525 68.868 0.035 0.000 0.862 95 T HN 0.791 nan 8.240 nan 0.000 0.438 96 Q N 1.186 121.002 119.800 0.027 0.000 2.061 96 Q HA -0.071 4.046 4.340 -0.371 0.000 0.204 96 Q C 2.513 178.527 176.000 0.024 0.000 0.984 96 Q CA 1.264 57.081 55.803 0.025 0.000 0.846 96 Q CB -1.461 27.290 28.738 0.021 0.000 0.902 96 Q HN 0.461 nan 8.270 nan 0.000 0.421 97 V N 1.735 121.662 119.914 0.022 0.000 2.343 97 V HA -0.226 3.671 4.120 -0.371 0.000 0.247 97 V C 2.545 178.654 176.094 0.025 0.000 1.051 97 V CA 1.347 63.660 62.300 0.021 0.000 1.036 97 V CB -0.538 31.297 31.823 0.019 0.000 0.654 97 V HN 0.228 nan 8.190 nan 0.000 0.451 98 I N 0.529 121.116 120.570 0.028 0.000 2.142 98 I HA -0.247 3.700 4.170 -0.371 0.000 0.240 98 I C 2.387 178.523 176.117 0.033 0.000 1.078 98 I CA 1.824 63.144 61.300 0.032 0.000 1.343 98 I CB -1.775 36.246 38.000 0.035 0.000 1.046 98 I HN 0.501 nan 8.210 nan 0.000 0.405 99 N N 0.961 119.682 118.700 0.034 0.000 2.037 99 N HA -0.244 4.273 4.740 -0.371 0.000 0.196 99 N C 1.995 177.523 175.510 0.031 0.000 1.034 99 N CA 2.507 55.578 53.050 0.035 0.000 0.861 99 N CB 0.119 38.626 38.487 0.035 0.000 1.039 99 N HN 0.424 nan 8.380 nan 0.000 0.427 100 S N -0.545 115.171 115.700 0.027 0.000 2.453 100 S HA 0.009 4.256 4.470 -0.371 0.000 0.231 100 S C 1.451 176.065 174.600 0.023 0.000 1.005 100 S CA 0.665 58.880 58.200 0.024 0.000 0.949 100 S CB 0.058 63.270 63.200 0.021 0.000 0.774 100 S HN 0.352 nan 8.310 nan 0.000 0.510 101 K N 0.552 120.967 120.400 0.024 0.000 2.380 101 K HA 0.177 4.275 4.320 -0.371 0.000 0.198 101 K C 0.527 177.142 176.600 0.026 0.000 1.070 101 K CA 0.130 56.431 56.287 0.023 0.000 1.040 101 K CB 0.455 32.968 32.500 0.022 0.000 0.903 101 K HN 0.306 nan 8.250 nan 0.000 0.549 102 T N 3.437 118.009 114.554 0.029 0.000 2.908 102 T HA 0.045 4.172 4.350 -0.371 0.000 0.301 102 T C -1.761 172.955 174.700 0.027 0.000 1.019 102 T CA -1.160 60.957 62.100 0.029 0.000 1.152 102 T CB 0.679 69.566 68.868 0.032 0.000 0.966 102 T HN 0.029 nan 8.240 nan 0.000 0.540 103 P HA 0.228 nan 4.420 nan 0.000 0.257 103 P C -0.334 176.979 177.300 0.021 0.000 1.325 103 P CA 0.049 63.161 63.100 0.020 0.000 0.850 103 P CB 0.100 31.811 31.700 0.017 0.000 1.324 104 L N 0.054 121.293 121.223 0.026 0.000 2.307 104 L HA 0.391 4.508 4.340 -0.371 0.000 0.284 104 L C 0.945 177.847 176.870 0.054 0.000 1.023 104 L CA -1.030 53.832 54.840 0.037 0.000 0.810 104 L CB 1.664 43.742 42.059 0.031 0.000 1.231 104 L HN -0.177 nan 8.230 nan 0.000 0.423 105 K N 1.303 121.738 120.400 0.059 0.000 2.397 105 K HA 0.022 4.120 4.320 -0.371 0.000 0.265 105 K C 0.320 176.971 176.600 0.086 0.000 0.982 105 K CA 0.031 56.353 56.287 0.058 0.000 0.931 105 K CB 0.769 33.296 32.500 0.045 0.000 0.943 105 K HN 0.596 nan 8.250 nan 0.000 0.501 106 S N 1.755 117.501 115.700 0.077 0.000 2.572 106 S HA -0.011 4.236 4.470 -0.371 0.000 0.279 106 S C -0.835 173.847 174.600 0.136 0.000 1.341 106 S CA -0.382 57.882 58.200 0.107 0.000 1.043 106 S CB 0.195 63.444 63.200 0.081 0.000 0.887 106 S HN 0.418 nan 8.310 nan 0.000 0.516 107 Y N 4.743 125.083 120.300 0.066 0.000 2.319 107 Y HA 0.380 4.709 4.550 -0.370 0.000 0.328 107 Y C -2.011 173.941 175.900 0.087 0.000 1.133 107 Y CA -1.949 56.201 58.100 0.083 0.000 1.265 107 Y CB 0.654 39.177 38.460 0.106 0.000 1.218 107 Y HN 0.552 nan 8.280 nan 0.000 0.508 108 P HA -0.057 nan 4.420 nan 0.000 0.262 108 P C -0.307 177.006 177.300 0.022 0.000 1.199 108 P CA 0.242 63.224 63.100 -0.196 0.000 0.763 108 P CB 0.503 31.983 31.700 -0.368 0.000 0.790 109 L N 2.874 124.159 121.223 0.103 0.000 2.592 109 L HA 0.060 4.177 4.340 -0.371 0.000 0.227 109 L C 1.222 178.198 176.870 0.177 0.000 1.127 109 L CA 1.229 56.178 54.840 0.183 0.000 0.884 109 L CB -1.349 40.805 42.059 0.158 0.000 1.065 109 L HN 0.385 nan 8.230 nan 0.000 0.457 110 D N -0.729 119.739 120.400 0.114 0.000 2.379 110 D HA 0.046 4.464 4.640 -0.371 0.000 0.208 110 D C 1.011 177.405 176.300 0.157 0.000 1.065 110 D CA -0.194 53.877 54.000 0.118 0.000 0.848 110 D CB 0.119 40.944 40.800 0.042 0.000 0.949 110 D HN 0.348 nan 8.370 nan 0.000 0.509 111 I N -2.452 118.173 120.570 0.091 0.000 2.764 111 I HA 0.409 4.356 4.170 -0.371 0.000 0.294 111 I C 0.081 176.323 176.117 0.208 0.000 1.045 111 I CA -0.432 60.876 61.300 0.014 0.000 1.340 111 I CB 1.104 38.937 38.000 -0.278 0.000 1.436 111 I HN -0.192 nan 8.210 nan 0.000 0.567 112 H N 1.066 120.101 119.070 -0.057 0.000 2.276 112 H HA 0.192 4.526 4.556 -0.370 0.000 0.199 112 H C 0.379 175.799 175.328 0.153 0.000 0.867 112 H CA -0.027 56.086 56.048 0.107 0.000 0.948 112 H CB -0.094 29.714 29.762 0.076 0.000 1.251 112 H HN 0.659 nan 8.280 nan 0.000 0.388 113 N N 1.762 120.571 118.700 0.181 0.000 2.294 113 N HA -0.100 4.417 4.740 -0.371 0.000 0.248 113 N C 1.398 177.026 175.510 0.196 0.000 1.242 113 N CA 0.440 53.576 53.050 0.144 0.000 0.848 113 N CB 1.029 39.564 38.487 0.079 0.000 1.084 113 N HN 0.026 nan 8.380 nan 0.000 0.457 114 V N 3.430 123.461 119.914 0.196 0.000 2.295 114 V HA -0.236 3.661 4.120 -0.371 0.000 0.246 114 V C 2.428 178.624 176.094 0.170 0.000 1.049 114 V CA 1.514 63.944 62.300 0.216 0.000 1.024 114 V CB -0.531 31.391 31.823 0.164 0.000 0.648 114 V HN 0.657 nan 8.190 nan 0.000 0.447 115 Q N -0.233 119.632 119.800 0.109 0.000 2.152 115 Q HA -0.249 3.868 4.340 -0.371 0.000 0.206 115 Q C 2.039 178.085 176.000 0.075 0.000 0.985 115 Q CA 1.876 57.726 55.803 0.078 0.000 0.863 115 Q CB -0.623 28.146 28.738 0.052 0.000 0.904 115 Q HN 0.653 nan 8.270 nan 0.000 0.422 116 D N -0.425 120.010 120.400 0.059 0.000 2.078 116 D HA -0.147 4.270 4.640 -0.371 0.000 0.193 116 D C 1.895 178.207 176.300 0.020 0.000 0.990 116 D CA 1.033 55.029 54.000 -0.007 0.000 0.827 116 D CB -0.354 40.390 40.800 -0.093 0.000 0.975 116 D HN 0.375 nan 8.370 nan 0.000 0.451 117 H N -0.074 119.068 119.070 0.121 0.000 2.352 117 H HA -0.096 4.237 4.556 -0.372 0.000 0.299 117 H C 2.260 177.689 175.328 0.168 0.000 1.097 117 H CA 0.660 56.831 56.048 0.205 0.000 1.311 117 H CB -0.276 29.610 29.762 0.207 0.000 1.377 117 H HN 0.089 nan 8.280 nan 0.000 0.504 118 L N 1.231 122.589 121.223 0.226 0.000 2.013 118 L HA -0.201 3.916 4.340 -0.371 0.000 0.212 118 L C 2.467 179.410 176.870 0.122 0.000 1.073 118 L CA 1.677 56.597 54.840 0.132 0.000 0.753 118 L CB -0.522 41.586 42.059 0.081 0.000 0.890 118 L HN 0.132 nan 8.230 nan 0.000 0.432 119 K N -0.975 119.488 120.400 0.104 0.000 2.026 119 K HA -0.166 3.931 4.320 -0.371 0.000 0.208 119 K C 2.043 178.707 176.600 0.107 0.000 1.048 119 K CA 1.245 57.581 56.287 0.082 0.000 0.929 119 K CB -0.162 32.366 32.500 0.048 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.439 120 E N 1.032 121.307 120.200 0.126 0.000 2.051 120 E HA -0.175 3.952 4.350 -0.371 0.000 0.192 120 E C 2.181 178.966 176.600 0.309 0.000 0.991 120 E CA 1.114 57.610 56.400 0.160 0.000 0.799 120 E CB -0.285 29.447 29.700 0.053 0.000 0.748 120 E HN 0.283 nan 8.360 nan 0.000 0.449 121 L N 0.635 122.076 121.223 0.364 0.000 1.994 121 L HA -0.193 3.925 4.340 -0.371 0.000 0.208 121 L C 2.650 179.683 176.870 0.273 0.000 1.071 121 L CA 1.246 56.288 54.840 0.336 0.000 0.745 121 L CB -0.707 41.465 42.059 0.189 0.000 0.892 121 L HN 0.067 nan 8.230 nan 0.000 0.431 122 A N 0.193 123.105 122.820 0.154 0.000 1.915 122 A HA -0.320 3.777 4.320 -0.371 0.000 0.220 122 A C 1.931 179.610 177.584 0.158 0.000 1.198 122 A CA 2.470 54.581 52.037 0.123 0.000 0.647 122 A CB -0.755 18.299 19.000 0.090 0.000 0.825 122 A HN 0.429 nan 8.150 nan 0.000 0.456 123 D N -0.643 119.845 120.400 0.146 0.000 2.078 123 D HA -0.144 4.273 4.640 -0.371 0.000 0.193 123 D C 2.288 178.666 176.300 0.130 0.000 0.990 123 D CA 1.422 55.493 54.000 0.119 0.000 0.827 123 D CB -0.398 40.460 40.800 0.096 0.000 0.975 123 D HN 0.431 nan 8.370 nan 0.000 0.451 124 R N 0.063 120.665 120.500 0.171 0.000 2.091 124 R HA -0.157 3.961 4.340 -0.371 0.000 0.238 124 R C 2.432 178.770 176.300 0.063 0.000 1.136 124 R CA 0.849 57.020 56.100 0.119 0.000 0.959 124 R CB -1.206 29.185 30.300 0.151 0.000 0.856 124 R HN 0.350 nan 8.270 nan 0.000 0.437 125 Y N 1.548 121.849 120.300 0.001 0.000 2.128 125 Y HA -0.188 4.124 4.550 -0.397 0.000 0.284 125 Y C 2.768 178.638 175.900 -0.049 0.000 1.154 125 Y CA 1.466 59.539 58.100 -0.044 0.000 1.149 125 Y CB -0.703 37.747 38.460 -0.018 0.000 0.976 125 Y HN 0.159 nan 8.280 nan 0.000 0.505 126 A N -0.116 122.791 122.820 0.145 0.000 1.917 126 A HA -0.226 3.871 4.320 -0.371 0.000 0.219 126 A C 2.149 179.747 177.584 0.023 0.000 1.182 126 A CA 2.077 54.158 52.037 0.073 0.000 0.633 126 A CB -1.069 17.976 19.000 0.075 0.000 0.819 126 A HN 0.381 nan 8.150 nan 0.000 0.448 127 I N -0.429 120.151 120.570 0.016 0.000 2.127 127 I HA -0.214 3.734 4.170 -0.371 0.000 0.241 127 I C 2.474 178.568 176.117 -0.039 0.000 1.075 127 I CA 1.345 62.642 61.300 -0.006 0.000 1.334 127 I CB -0.496 37.503 38.000 -0.001 0.000 1.040 127 I HN 0.152 nan 8.210 nan 0.000 0.405 128 V N 0.490 120.345 119.914 -0.097 0.000 2.307 128 V HA -0.262 3.636 4.120 -0.371 0.000 0.245 128 V C 2.633 178.646 176.094 -0.134 0.000 1.045 128 V CA 1.749 63.950 62.300 -0.165 0.000 1.024 128 V CB -1.384 30.206 31.823 -0.387 0.000 0.651 128 V HN 0.493 nan 8.190 nan 0.000 0.449 129 A N 0.787 123.533 122.820 -0.123 0.000 1.865 129 A HA -0.256 3.841 4.320 -0.371 0.000 0.217 129 A C 2.084 179.640 177.584 -0.047 0.000 1.191 129 A CA 2.240 54.225 52.037 -0.086 0.000 0.623 129 A CB -0.766 18.206 19.000 -0.046 0.000 0.826 129 A HN 0.591 nan 8.150 nan 0.000 0.444 130 N N 0.141 118.824 118.700 -0.027 0.000 2.166 130 N HA -0.150 4.367 4.740 -0.371 0.000 0.186 130 N C 1.498 177.001 175.510 -0.012 0.000 1.019 130 N CA 1.549 54.589 53.050 -0.016 0.000 0.856 130 N CB -0.483 38.000 38.487 -0.005 0.000 0.993 130 N HN 0.608 nan 8.380 nan 0.000 0.426 131 D N 0.844 121.238 120.400 -0.009 0.000 2.084 131 D HA -0.090 4.327 4.640 -0.371 0.000 0.196 131 D C 1.941 178.248 176.300 0.013 0.000 0.985 131 D CA 0.547 54.549 54.000 0.003 0.000 0.826 131 D CB -0.359 40.446 40.800 0.009 0.000 0.978 131 D HN -0.010 nan 8.370 nan 0.000 0.456 132 V N 0.668 120.600 119.914 0.030 0.000 2.490 132 V HA -0.195 3.702 4.120 -0.371 0.000 0.250 132 V C 2.655 178.752 176.094 0.005 0.000 1.061 132 V CA 2.301 64.631 62.300 0.050 0.000 1.064 132 V CB -0.471 31.433 31.823 0.135 0.000 0.670 132 V HN 0.177 nan 8.190 nan 0.000 0.461 133 R N -0.227 120.265 120.500 -0.013 0.000 2.105 133 R HA -0.188 3.930 4.340 -0.371 0.000 0.239 133 R C 2.370 178.656 176.300 -0.022 0.000 1.135 133 R CA 2.045 58.128 56.100 -0.028 0.000 0.967 133 R CB -0.215 30.064 30.300 -0.036 0.000 0.861 133 R HN 0.514 nan 8.270 nan 0.000 0.442 134 K N -0.321 120.071 120.400 -0.015 0.000 2.031 134 K HA -0.015 4.082 4.320 -0.371 0.000 0.205 134 K C 2.114 178.707 176.600 -0.012 0.000 1.049 134 K CA 1.119 57.398 56.287 -0.013 0.000 0.939 134 K CB -0.159 32.336 32.500 -0.008 0.000 0.717 134 K HN 0.208 nan 8.250 nan 0.000 0.438 135 A N 1.812 124.628 122.820 -0.008 0.000 1.997 135 A HA -0.221 3.877 4.320 -0.371 0.000 0.221 135 A C 2.077 179.650 177.584 -0.019 0.000 1.172 135 A CA 1.524 53.555 52.037 -0.010 0.000 0.645 135 A CB -0.889 18.108 19.000 -0.005 0.000 0.813 135 A HN 0.242 nan 8.150 nan 0.000 0.454 136 I N -0.552 120.004 120.570 -0.023 0.000 2.194 136 I HA -0.280 3.667 4.170 -0.371 0.000 0.246 136 I C 2.641 178.743 176.117 -0.024 0.000 1.093 136 I CA 1.318 62.601 61.300 -0.028 0.000 1.355 136 I CB -0.702 37.278 38.000 -0.032 0.000 1.046 136 I HN 0.418 nan 8.210 nan 0.000 0.413 137 G N 1.119 109.906 108.800 -0.021 0.000 2.394 137 G HA2 -0.220 3.517 3.960 -0.371 0.000 0.214 137 G HA3 -0.220 3.517 3.960 -0.371 0.000 0.214 137 G C 1.391 176.281 174.900 -0.016 0.000 1.176 137 G CA 0.670 45.760 45.100 -0.018 0.000 0.786 137 G HN 0.631 nan 8.290 nan 0.000 0.533 138 E N 0.604 120.795 120.200 -0.015 0.000 2.516 138 E HA 0.327 4.454 4.350 -0.371 0.000 0.199 138 E C 0.958 177.548 176.600 -0.015 0.000 1.069 138 E CA 0.203 56.595 56.400 -0.013 0.000 0.876 138 E CB -0.011 29.683 29.700 -0.010 0.000 0.843 138 E HN 0.270 nan 8.360 nan 0.000 0.530 139 A N 1.458 124.267 122.820 -0.019 0.000 2.310 139 A HA 0.241 4.339 4.320 -0.371 0.000 0.300 139 A C 0.389 177.961 177.584 -0.020 0.000 1.269 139 A CA -0.674 51.350 52.037 -0.021 0.000 0.909 139 A CB 0.762 19.746 19.000 -0.027 0.000 1.144 139 A HN -0.016 nan 8.150 nan 0.000 0.540 140 K N 1.152 121.541 120.400 -0.018 0.000 2.167 140 K HA -0.016 4.082 4.320 -0.371 0.000 0.203 140 K C 0.367 176.956 176.600 -0.018 0.000 1.052 140 K CA 0.910 57.187 56.287 -0.017 0.000 0.956 140 K CB -0.027 32.464 32.500 -0.014 0.000 0.735 140 K HN 0.796 nan 8.250 nan 0.000 0.451 141 D N 1.155 121.542 120.400 -0.021 0.000 2.358 141 D HA -0.033 4.384 4.640 -0.371 0.000 0.258 141 D C 0.294 176.580 176.300 -0.024 0.000 1.223 141 D CA 0.153 54.139 54.000 -0.022 0.000 0.886 141 D CB 0.542 41.327 40.800 -0.026 0.000 1.120 141 D HN 0.020 nan 8.370 nan 0.000 0.482 142 D N 3.407 123.795 120.400 -0.022 0.000 2.126 142 D HA -0.205 4.212 4.640 -0.371 0.000 0.190 142 D C 1.063 177.349 176.300 -0.024 0.000 1.001 142 D CA 1.189 55.176 54.000 -0.021 0.000 0.841 142 D CB 0.076 40.865 40.800 -0.019 0.000 0.949 142 D HN 0.564 nan 8.370 nan 0.000 0.446 143 D N 0.157 120.543 120.400 -0.025 0.000 2.116 143 D HA -0.116 4.301 4.640 -0.371 0.000 0.193 143 D C 2.107 178.389 176.300 -0.030 0.000 0.998 143 D CA 1.361 55.346 54.000 -0.026 0.000 0.836 143 D CB -0.651 40.132 40.800 -0.027 0.000 0.951 143 D HN 0.180 nan 8.370 nan 0.000 0.449 144 T N 0.641 115.175 114.554 -0.033 0.000 2.788 144 T HA -0.113 4.014 4.350 -0.371 0.000 0.268 144 T C 1.988 176.664 174.700 -0.040 0.000 1.044 144 T CA 1.477 63.553 62.100 -0.039 0.000 1.139 144 T CB -0.297 68.547 68.868 -0.039 0.000 0.867 144 T HN 0.216 nan 8.240 nan 0.000 0.454 145 A N 1.579 124.379 122.820 -0.034 0.000 1.902 145 A HA -0.162 3.935 4.320 -0.371 0.000 0.217 145 A C 2.085 179.648 177.584 -0.034 0.000 1.181 145 A CA 2.123 54.140 52.037 -0.033 0.000 0.623 145 A CB -0.913 18.071 19.000 -0.028 0.000 0.818 145 A HN 0.542 nan 8.150 nan 0.000 0.443 146 D N -0.316 120.066 120.400 -0.030 0.000 2.117 146 D HA -0.138 4.280 4.640 -0.371 0.000 0.197 146 D C 1.726 178.011 176.300 -0.026 0.000 0.987 146 D CA 1.456 55.441 54.000 -0.026 0.000 0.829 146 D CB -0.204 40.584 40.800 -0.021 0.000 0.961 146 D HN 0.491 nan 8.370 nan 0.000 0.460 147 I N 0.031 120.583 120.570 -0.029 0.000 2.208 147 I HA -0.261 3.686 4.170 -0.371 0.000 0.245 147 I C 2.254 178.345 176.117 -0.044 0.000 1.097 147 I CA 0.776 62.060 61.300 -0.027 0.000 1.363 147 I CB -0.219 37.754 38.000 -0.044 0.000 1.051 147 I HN 0.168 nan 8.210 nan 0.000 0.413 148 L N -0.174 121.012 121.223 -0.062 0.000 2.093 148 L HA -0.185 3.932 4.340 -0.371 0.000 0.208 148 L C 2.602 179.427 176.870 -0.074 0.000 1.085 148 L CA 1.410 56.203 54.840 -0.077 0.000 0.755 148 L CB -0.966 41.056 42.059 -0.062 0.000 0.904 148 L HN 0.251 nan 8.230 nan 0.000 0.435 149 T N 0.036 114.555 114.554 -0.059 0.000 2.746 149 T HA -0.186 3.941 4.350 -0.371 0.000 0.267 149 T C 2.059 176.712 174.700 -0.078 0.000 1.039 149 T CA 1.367 63.430 62.100 -0.062 0.000 1.142 149 T CB -0.269 68.572 68.868 -0.045 0.000 0.866 149 T HN 0.449 nan 8.240 nan 0.000 0.444 150 A N 1.457 124.246 122.820 -0.052 0.000 1.902 150 A HA 0.126 4.223 4.320 -0.371 0.000 0.217 150 A C 2.637 180.127 177.584 -0.157 0.000 1.181 150 A CA 1.911 53.935 52.037 -0.022 0.000 0.623 150 A CB -1.108 17.939 19.000 0.078 0.000 0.818 150 A HN 0.517 nan 8.150 nan 0.000 0.443 151 A N -0.925 121.719 122.820 -0.294 0.000 1.873 151 A HA -0.073 4.024 4.320 -0.371 0.000 0.215 151 A C 2.497 179.843 177.584 -0.396 0.000 1.186 151 A CA 2.113 53.724 52.037 -0.709 0.000 0.616 151 A CB -1.064 17.712 19.000 -0.373 0.000 0.823 151 A HN 0.597 nan 8.150 nan 0.000 0.442 152 S N -0.663 114.917 115.700 -0.201 0.000 2.370 152 S HA -0.251 3.997 4.470 -0.371 0.000 0.226 152 S C 2.196 176.667 174.600 -0.214 0.000 1.033 152 S CA 1.858 59.964 58.200 -0.158 0.000 1.011 152 S CB -0.378 62.763 63.200 -0.099 0.000 0.852 152 S HN 0.555 nan 8.310 nan 0.000 0.457 153 R N 0.608 120.987 120.500 -0.202 0.000 2.103 153 R HA -0.110 4.007 4.340 -0.371 0.000 0.242 153 R C 1.842 177.960 176.300 -0.304 0.000 1.142 153 R CA 2.136 58.118 56.100 -0.196 0.000 0.960 153 R CB -0.373 29.846 30.300 -0.135 0.000 0.858 153 R HN 0.397 nan 8.270 nan 0.000 0.439 154 D N -0.583 119.554 120.400 -0.438 0.000 2.137 154 D HA -0.091 4.327 4.640 -0.371 0.000 0.202 154 D C 1.756 177.344 176.300 -1.187 0.000 0.970 154 D CA 0.610 54.130 54.000 -0.801 0.000 0.837 154 D CB -0.016 40.370 40.800 -0.691 0.000 0.981 154 D HN 0.105 nan 8.370 nan 0.000 0.475 155 L N 1.199 121.990 121.223 -0.721 0.000 2.042 155 L HA -0.181 3.936 4.340 -0.371 0.000 0.210 155 L C 1.684 178.374 176.870 -0.298 0.000 1.076 155 L CA 1.687 56.245 54.840 -0.469 0.000 0.749 155 L CB -0.921 40.970 42.059 -0.280 0.000 0.893 155 L HN 0.029 nan 8.230 nan 0.000 0.432 156 D N -0.482 119.766 120.400 -0.254 0.000 2.144 156 D HA -0.203 4.214 4.640 -0.371 0.000 0.199 156 D C 2.180 178.430 176.300 -0.084 0.000 0.984 156 D CA 1.026 54.949 54.000 -0.128 0.000 0.834 156 D CB 0.029 40.757 40.800 -0.120 0.000 0.955 156 D HN 0.270 nan 8.370 nan 0.000 0.465 157 K N -0.031 120.243 120.400 -0.209 0.000 2.057 157 K HA -0.097 4.000 4.320 -0.371 0.000 0.206 157 K C 2.179 178.701 176.600 -0.130 0.000 1.050 157 K CA 0.816 57.040 56.287 -0.104 0.000 0.935 157 K CB -0.233 32.122 32.500 -0.242 0.000 0.715 157 K HN 0.170 nan 8.250 nan 0.000 0.439 158 F N 0.734 120.421 119.950 -0.439 0.000 2.102 158 F HA -0.238 4.283 4.527 -0.011 0.000 0.298 158 F C 2.359 177.905 175.800 -0.424 0.000 1.105 158 F CA 0.004 57.516 58.000 -0.813 0.000 1.239 158 F CB -0.290 38.077 39.000 -1.055 0.000 0.991 158 F HN 0.103 nan 8.300 nan 0.000 0.474 159 L N 0.505 121.738 121.223 0.017 0.000 2.013 159 L HA -0.255 3.862 4.340 -0.371 0.000 0.212 159 L C 2.176 179.136 176.870 0.150 0.000 1.073 159 L CA 1.873 56.753 54.840 0.066 0.000 0.753 159 L CB -1.236 40.887 42.059 0.108 0.000 0.890 159 L HN 0.367 nan 8.230 nan 0.000 0.432 160 W N -0.255 121.057 121.300 0.020 0.000 2.335 160 W HA -0.278 4.130 4.660 -0.420 0.000 0.311 160 W C 2.230 178.905 176.519 0.259 0.000 1.213 160 W CA 1.697 59.101 57.345 0.099 0.000 1.274 160 W CB -0.886 28.612 29.460 0.063 0.000 1.148 160 W HN 0.190 nan 8.180 nan 0.000 0.498 161 F N 0.547 120.345 119.950 -0.253 0.000 2.134 161 F HA -0.157 4.200 4.527 -0.284 0.000 0.299 161 F C 2.384 178.085 175.800 -0.165 0.000 1.097 161 F CA 1.326 59.107 58.000 -0.365 0.000 1.264 161 F CB -1.325 37.636 39.000 -0.066 0.000 1.001 161 F HN -0.103 nan 8.300 nan 0.000 0.479 162 I N -0.312 120.331 120.570 0.121 0.000 2.142 162 I HA -0.282 3.665 4.170 -0.371 0.000 0.240 162 I C 2.309 178.438 176.117 0.020 0.000 1.078 162 I CA 1.395 62.717 61.300 0.036 0.000 1.343 162 I CB -0.561 37.399 38.000 -0.066 0.000 1.046 162 I HN 0.114 nan 8.210 nan 0.000 0.405 163 E N 0.700 120.931 120.200 0.051 0.000 2.058 163 E HA -0.205 3.922 4.350 -0.371 0.000 0.194 163 E C 2.221 178.848 176.600 0.044 0.000 0.997 163 E CA 1.743 58.185 56.400 0.070 0.000 0.801 163 E CB -0.125 29.653 29.700 0.130 0.000 0.746 163 E HN 0.364 nan 8.360 nan 0.000 0.450 164 S N 0.926 116.628 115.700 0.004 0.000 2.500 164 S HA -0.066 4.182 4.470 -0.371 0.000 0.239 164 S C 1.342 175.900 174.600 -0.071 0.000 0.989 164 S CA 0.491 58.668 58.200 -0.038 0.000 0.951 164 S CB -0.101 62.991 63.200 -0.181 0.000 0.759 164 S HN 0.250 nan 8.310 nan 0.000 0.523 165 N N 0.708 119.364 118.700 -0.073 0.000 2.373 165 N HA 0.198 4.715 4.740 -0.371 0.000 0.181 165 N C 0.078 175.575 175.510 -0.022 0.000 1.082 165 N CA 0.185 53.193 53.050 -0.070 0.000 0.885 165 N CB 0.253 38.686 38.487 -0.090 0.000 0.977 165 N HN 0.394 nan 8.380 nan 0.000 0.462 166 I N 3.161 123.732 120.570 0.002 0.000 2.436 166 I HA -0.021 3.927 4.170 -0.371 0.000 0.289 166 I C 0.984 177.113 176.117 0.019 0.000 1.083 166 I CA -0.182 61.130 61.300 0.020 0.000 1.372 166 I CB 0.403 38.424 38.000 0.035 0.000 1.408 166 I HN 0.091 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.127 4.350 -0.371 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440