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 3gys_1_H DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.761 175.800 -0.064 0.000 0.967 2 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 2 F CB 0.000 38.961 39.000 -0.064 0.000 1.145 3 L N 2.611 123.860 121.223 0.044 0.000 2.415 3 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 3 L C 0.285 177.130 176.870 -0.042 0.000 0.984 3 L CA -0.174 54.625 54.840 -0.068 0.000 0.853 3 L CB 1.248 43.348 42.059 0.068 0.000 1.215 3 L HN 0.300 nan 8.230 nan 0.000 0.419 4 T N 1.881 116.389 114.554 -0.077 0.000 2.788 4 T HA 0.166 4.515 4.350 -0.000 0.000 0.333 4 T C 1.398 176.074 174.700 -0.040 0.000 1.090 4 T CA 0.382 62.450 62.100 -0.052 0.000 1.094 4 T CB 0.969 69.801 68.868 -0.061 0.000 0.999 4 T HN 0.783 nan 8.240 nan 0.000 0.549 5 A N 0.788 123.591 122.820 -0.029 0.000 2.216 5 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 5 A C 2.244 179.812 177.584 -0.026 0.000 1.160 5 A CA 1.602 53.625 52.037 -0.023 0.000 0.725 5 A CB -0.872 18.119 19.000 -0.015 0.000 0.784 5 A HN 1.018 nan 8.150 nan 0.000 0.472 6 E N -0.101 120.079 120.200 -0.034 0.000 2.057 6 E HA -0.120 4.229 4.350 -0.000 0.000 0.190 6 E C 1.730 178.303 176.600 -0.045 0.000 0.969 6 E CA 0.725 57.105 56.400 -0.034 0.000 0.812 6 E CB -0.082 29.596 29.700 -0.036 0.000 0.777 6 E HN 0.694 nan 8.360 nan 0.000 0.455 7 E N 0.890 121.052 120.200 -0.063 0.000 2.118 7 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 7 E C 2.054 178.602 176.600 -0.087 0.000 0.992 7 E CA 1.155 57.504 56.400 -0.085 0.000 0.804 7 E CB -0.032 29.601 29.700 -0.111 0.000 0.741 7 E HN 0.091 nan 8.360 nan 0.000 0.458 8 K N 0.249 120.609 120.400 -0.065 0.000 2.148 8 K HA -0.096 4.223 4.320 -0.000 0.000 0.204 8 K C 2.085 178.662 176.600 -0.037 0.000 1.050 8 K CA 1.119 57.371 56.287 -0.059 0.000 0.942 8 K CB -0.101 32.378 32.500 -0.036 0.000 0.724 8 K HN 0.167 nan 8.250 nan 0.000 0.446 9 G N 1.367 110.154 108.800 -0.023 0.000 2.434 9 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 9 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 9 G C 1.407 176.312 174.900 0.009 0.000 1.202 9 G CA 0.687 45.786 45.100 -0.002 0.000 0.788 9 G HN 0.167 nan 8.290 nan 0.000 0.539 10 L N 0.067 121.287 121.223 -0.004 0.000 1.951 10 L HA -0.207 4.132 4.340 -0.000 0.000 0.222 10 L C 3.018 179.925 176.870 0.062 0.000 1.078 10 L CA 1.399 56.248 54.840 0.015 0.000 0.778 10 L CB -0.931 41.120 42.059 -0.013 0.000 0.893 10 L HN 0.113 nan 8.230 nan 0.000 0.436 11 V N 0.061 119.963 119.914 -0.021 0.000 2.218 11 V HA -0.398 3.722 4.120 -0.000 0.000 0.251 11 V C 2.321 178.497 176.094 0.138 0.000 1.057 11 V CA 2.400 64.641 62.300 -0.097 0.000 1.022 11 V CB -0.780 30.745 31.823 -0.497 0.000 0.645 11 V HN 0.516 nan 8.190 nan 0.000 0.451 12 N N 0.590 119.327 118.700 0.062 0.000 2.060 12 N HA -0.178 4.561 4.740 -0.000 0.000 0.195 12 N C 1.825 177.445 175.510 0.182 0.000 1.028 12 N CA 1.823 54.957 53.050 0.140 0.000 0.861 12 N CB -1.097 37.433 38.487 0.072 0.000 1.029 12 N HN 0.566 nan 8.380 nan 0.000 0.428 13 G N 1.300 110.172 108.800 0.120 0.000 2.553 13 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 13 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 13 G C 1.666 176.621 174.900 0.092 0.000 1.195 13 G CA 1.042 46.197 45.100 0.092 0.000 0.779 13 G HN 0.317 nan 8.290 nan 0.000 0.577 14 L N -0.785 120.508 121.223 0.116 0.000 2.017 14 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 14 L C 2.560 179.476 176.870 0.075 0.000 1.073 14 L CA 1.827 56.654 54.840 -0.021 0.000 0.745 14 L CB -0.320 41.806 42.059 0.112 0.000 0.894 14 L HN 0.505 nan 8.230 nan 0.000 0.432 15 W N 0.258 121.634 121.300 0.126 0.000 2.358 15 W HA -0.164 4.496 4.660 -0.000 0.000 0.303 15 W C 2.088 178.670 176.519 0.106 0.000 1.208 15 W CA 1.436 58.880 57.345 0.165 0.000 1.274 15 W CB -0.539 29.070 29.460 0.249 0.000 1.138 15 W HN 0.377 nan 8.180 nan 0.000 0.515 16 G N 1.034 109.975 108.800 0.236 0.000 2.550 16 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.222 16 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.222 16 G C 1.214 176.136 174.900 0.038 0.000 1.113 16 G CA 1.255 46.427 45.100 0.120 0.000 0.748 16 G HN 0.322 nan 8.290 nan 0.000 0.585 17 K N -0.372 120.050 120.400 0.037 0.000 2.498 17 K HA 0.387 4.706 4.320 -0.000 0.000 0.207 17 K C -0.394 176.265 176.600 0.097 0.000 1.033 17 K CA -0.337 55.995 56.287 0.074 0.000 1.138 17 K CB 1.526 34.117 32.500 0.151 0.000 0.860 17 K HN 0.101 nan 8.250 nan 0.000 0.490 18 V N 2.484 122.339 119.914 -0.098 0.000 2.406 18 V HA 0.060 4.179 4.120 -0.000 0.000 0.272 18 V C 0.109 176.028 176.094 -0.293 0.000 1.043 18 V CA -0.950 61.213 62.300 -0.229 0.000 0.915 18 V CB 0.941 32.361 31.823 -0.670 0.000 0.988 18 V HN 0.321 nan 8.190 nan 0.000 0.466 19 N N 4.718 123.270 118.700 -0.247 0.000 2.454 19 N HA -0.029 4.711 4.740 -0.000 0.000 0.285 19 N C 1.033 176.394 175.510 -0.248 0.000 1.233 19 N CA 0.394 53.314 53.050 -0.218 0.000 1.036 19 N CB 0.962 39.332 38.487 -0.195 0.000 1.423 19 N HN 0.551 nan 8.380 nan 0.000 0.495 20 V N 3.357 123.132 119.914 -0.233 0.000 2.324 20 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 20 V C 1.353 177.374 176.094 -0.121 0.000 1.060 20 V CA 2.140 64.323 62.300 -0.195 0.000 1.042 20 V CB -0.229 31.525 31.823 -0.115 0.000 0.650 20 V HN 0.532 nan 8.190 nan 0.000 0.450 21 D N -0.224 120.119 120.400 -0.095 0.000 2.087 21 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 21 D C 2.221 178.470 176.300 -0.086 0.000 0.993 21 D CA 1.807 55.765 54.000 -0.070 0.000 0.828 21 D CB -0.403 40.363 40.800 -0.056 0.000 0.968 21 D HN 0.611 nan 8.370 nan 0.000 0.448 22 E N 0.408 120.539 120.200 -0.115 0.000 2.418 22 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 22 E C 1.691 178.200 176.600 -0.151 0.000 1.026 22 E CA 0.235 56.565 56.400 -0.117 0.000 0.862 22 E CB 0.425 30.053 29.700 -0.119 0.000 0.799 22 E HN 0.089 nan 8.360 nan 0.000 0.518 23 V N -0.726 119.067 119.914 -0.201 0.000 2.690 23 V HA 0.052 4.172 4.120 -0.000 0.000 0.240 23 V C 2.353 178.365 176.094 -0.137 0.000 1.078 23 V CA 1.171 63.332 62.300 -0.232 0.000 1.102 23 V CB -0.133 31.477 31.823 -0.355 0.000 0.800 23 V HN 0.322 nan 8.190 nan 0.000 0.479 24 G N 0.681 109.417 108.800 -0.107 0.000 2.469 24 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 24 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 24 G C 1.586 176.448 174.900 -0.064 0.000 1.136 24 G CA 1.131 46.194 45.100 -0.063 0.000 0.759 24 G HN 0.586 nan 8.290 nan 0.000 0.562 25 G N 0.029 108.792 108.800 -0.061 0.000 2.443 25 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.219 25 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.219 25 G C 1.521 176.385 174.900 -0.060 0.000 1.131 25 G CA 1.130 46.199 45.100 -0.052 0.000 0.775 25 G HN 0.559 nan 8.290 nan 0.000 0.547 26 E N -0.059 120.100 120.200 -0.069 0.000 2.216 26 E HA 0.263 4.613 4.350 -0.000 0.000 0.192 26 E C 2.685 179.238 176.600 -0.078 0.000 0.973 26 E CA 0.630 56.986 56.400 -0.073 0.000 0.851 26 E CB -0.097 29.568 29.700 -0.058 0.000 0.804 26 E HN 0.247 nan 8.360 nan 0.000 0.477 27 A N 1.069 123.844 122.820 -0.075 0.000 1.883 27 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 27 A C 2.093 179.639 177.584 -0.063 0.000 1.186 27 A CA 1.311 53.307 52.037 -0.069 0.000 0.624 27 A CB -0.652 18.302 19.000 -0.076 0.000 0.822 27 A HN 0.367 nan 8.150 nan 0.000 0.444 28 L N -0.265 120.914 121.223 -0.074 0.000 2.109 28 L HA 0.074 4.413 4.340 -0.000 0.000 0.207 28 L C 2.531 179.351 176.870 -0.084 0.000 1.086 28 L CA 1.875 56.663 54.840 -0.087 0.000 0.760 28 L CB -1.035 40.954 42.059 -0.117 0.000 0.910 28 L HN 0.347 nan 8.230 nan 0.000 0.437 29 G N -0.796 107.960 108.800 -0.074 0.000 2.476 29 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 29 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 29 G C 1.801 176.653 174.900 -0.081 0.000 1.164 29 G CA 0.910 45.969 45.100 -0.069 0.000 0.768 29 G HN 0.346 nan 8.290 nan 0.000 0.560 30 R N -0.624 119.822 120.500 -0.091 0.000 2.073 30 R HA 0.096 4.436 4.340 -0.000 0.000 0.229 30 R C 2.476 178.708 176.300 -0.114 0.000 1.120 30 R CA 0.827 56.858 56.100 -0.115 0.000 0.967 30 R CB -0.648 29.579 30.300 -0.122 0.000 0.862 30 R HN 0.337 nan 8.270 nan 0.000 0.436 31 L N 1.516 122.709 121.223 -0.050 0.000 2.011 31 L HA -0.276 4.063 4.340 -0.000 0.000 0.225 31 L C 1.885 178.736 176.870 -0.032 0.000 1.084 31 L CA 1.949 56.804 54.840 0.025 0.000 0.791 31 L CB -0.527 41.562 42.059 0.049 0.000 0.898 31 L HN 0.172 nan 8.230 nan 0.000 0.440 32 L N -2.057 119.136 121.223 -0.051 0.000 2.156 32 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 32 L C 2.335 179.151 176.870 -0.090 0.000 1.095 32 L CA 0.765 55.578 54.840 -0.047 0.000 0.770 32 L CB -0.636 41.412 42.059 -0.019 0.000 0.914 32 L HN 0.167 nan 8.230 nan 0.000 0.439 33 V N -0.854 118.993 119.914 -0.113 0.000 2.453 33 V HA -0.151 3.968 4.120 -0.000 0.000 0.247 33 V C 2.277 178.249 176.094 -0.203 0.000 1.048 33 V CA 1.123 63.349 62.300 -0.124 0.000 1.049 33 V CB 0.176 31.934 31.823 -0.108 0.000 0.672 33 V HN 0.193 nan 8.190 nan 0.000 0.457 34 V N -1.663 118.051 119.914 -0.333 0.000 2.788 34 V HA -0.024 4.096 4.120 -0.000 0.000 0.251 34 V C 0.668 176.287 176.094 -0.792 0.000 1.068 34 V CA 1.087 63.029 62.300 -0.598 0.000 1.090 34 V CB -0.404 30.924 31.823 -0.826 0.000 0.710 34 V HN 0.604 nan 8.190 nan 0.000 0.467 35 Y N -0.102 119.959 120.300 -0.397 0.000 2.511 35 Y HA 0.379 4.928 4.550 -0.000 0.000 0.356 35 Y C -1.655 173.691 175.900 -0.924 0.000 1.002 35 Y CA -3.271 54.270 58.100 -0.932 0.000 1.127 35 Y CB 0.224 38.104 38.460 -0.967 0.000 1.137 35 Y HN 0.141 nan 8.280 nan 0.000 0.652 36 P HA -0.247 nan 4.420 nan 0.000 0.217 36 P C 1.400 178.742 177.300 0.069 0.000 1.151 36 P CA 2.042 65.112 63.100 -0.050 0.000 0.849 36 P CB -0.103 31.645 31.700 0.081 0.000 0.787 37 W N 1.201 122.599 121.300 0.164 0.000 2.560 37 W HA -0.089 4.571 4.660 -0.001 0.000 0.252 37 W C 1.389 178.055 176.519 0.246 0.000 1.242 37 W CA 1.523 58.966 57.345 0.163 0.000 1.242 37 W CB -2.429 27.115 29.460 0.140 0.000 1.136 37 W HN -0.026 nan 8.180 nan 0.000 0.625 38 T N -1.871 112.708 114.554 0.042 0.000 2.951 38 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 38 T C 1.562 176.520 174.700 0.429 0.000 1.073 38 T CA 1.409 63.656 62.100 0.245 0.000 1.134 38 T CB -0.576 68.342 68.868 0.084 0.000 0.884 38 T HN 0.457 nan 8.240 nan 0.000 0.479 39 Q N 0.918 120.900 119.800 0.303 0.000 2.135 39 Q HA -0.079 4.260 4.340 -0.000 0.000 0.204 39 Q C 2.556 178.683 176.000 0.211 0.000 0.981 39 Q CA 1.078 57.055 55.803 0.290 0.000 0.856 39 Q CB -0.335 28.510 28.738 0.179 0.000 0.902 39 Q HN 0.498 nan 8.270 nan 0.000 0.425 40 R N 0.139 120.731 120.500 0.154 0.000 2.224 40 R HA -0.236 4.103 4.340 -0.000 0.000 0.251 40 R C 1.927 178.144 176.300 -0.140 0.000 1.123 40 R CA 2.158 58.247 56.100 -0.018 0.000 0.944 40 R CB -0.630 29.611 30.300 -0.099 0.000 0.910 40 R HN 0.302 nan 8.270 nan 0.000 0.440 41 F N -1.491 118.367 119.950 -0.153 0.000 2.699 41 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 41 F C 0.846 176.250 175.800 -0.658 0.000 1.154 41 F CA 0.489 58.232 58.000 -0.427 0.000 1.457 41 F CB 0.207 38.816 39.000 -0.652 0.000 1.106 41 F HN -0.048 nan 8.300 nan 0.000 0.585 42 F N -0.891 119.056 119.950 -0.003 0.000 2.818 42 F HA 0.243 4.770 4.527 -0.000 0.000 0.369 42 F C 1.135 176.858 175.800 -0.128 0.000 1.327 42 F CA -0.827 57.009 58.000 -0.273 0.000 1.211 42 F CB -0.282 38.448 39.000 -0.451 0.000 1.036 42 F HN -0.199 nan 8.300 nan 0.000 0.510 43 E N -0.257 119.998 120.200 0.093 0.000 2.268 43 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 43 E C 2.260 178.969 176.600 0.182 0.000 0.995 43 E CA 0.862 57.335 56.400 0.122 0.000 0.836 43 E CB 0.010 29.753 29.700 0.071 0.000 0.763 43 E HN 0.197 nan 8.360 nan 0.000 0.491 44 S N -0.817 115.004 115.700 0.201 0.000 2.559 44 S HA -0.111 4.358 4.470 -0.000 0.000 0.250 44 S C 0.810 175.739 174.600 0.548 0.000 0.977 44 S CA 0.799 59.188 58.200 0.314 0.000 0.958 44 S CB -0.267 63.120 63.200 0.312 0.000 0.751 44 S HN 0.334 nan 8.310 nan 0.000 0.534 45 F N 0.058 120.072 119.950 0.107 0.000 2.682 45 F HA 0.327 4.854 4.527 -0.001 0.000 0.308 45 F C 1.704 177.536 175.800 0.054 0.000 1.093 45 F CA -0.262 57.786 58.000 0.079 0.000 1.244 45 F CB 0.691 39.746 39.000 0.092 0.000 1.052 45 F HN 0.418 nan 8.300 nan 0.000 0.573 46 G N 1.207 110.136 108.800 0.216 0.000 2.527 46 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.262 46 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.262 46 G C -0.511 174.457 174.900 0.114 0.000 1.153 46 G CA 0.037 45.211 45.100 0.124 0.000 0.954 46 G HN 0.249 nan 8.290 nan 0.000 0.552 47 D N 1.948 122.397 120.400 0.083 0.000 2.383 47 D HA 0.439 5.078 4.640 -0.000 0.000 0.245 47 D C 1.206 177.548 176.300 0.070 0.000 1.263 47 D CA -0.035 54.004 54.000 0.064 0.000 0.936 47 D CB -0.341 40.483 40.800 0.041 0.000 1.053 47 D HN 0.455 nan 8.370 nan 0.000 0.507 48 L N 2.811 124.080 121.223 0.076 0.000 3.110 48 L HA 0.120 4.460 4.340 -0.000 0.000 0.266 48 L C 1.811 178.712 176.870 0.051 0.000 1.257 48 L CA -0.217 54.666 54.840 0.071 0.000 1.038 48 L CB 0.093 42.210 42.059 0.097 0.000 1.395 48 L HN 0.280 nan 8.230 nan 0.000 0.566 49 S N -1.968 113.757 115.700 0.042 0.000 2.377 49 S HA -0.009 4.461 4.470 -0.000 0.000 0.223 49 S C 1.086 175.700 174.600 0.023 0.000 1.030 49 S CA 0.166 58.386 58.200 0.034 0.000 0.970 49 S CB 0.128 63.346 63.200 0.031 0.000 0.830 49 S HN 0.291 nan 8.310 nan 0.000 0.473 50 S N -0.162 115.548 115.700 0.017 0.000 2.593 50 S HA 0.723 5.193 4.470 -0.000 0.000 0.297 50 S C 1.187 175.787 174.600 -0.001 0.000 1.112 50 S CA -0.249 57.955 58.200 0.007 0.000 1.043 50 S CB 1.297 64.499 63.200 0.004 0.000 1.054 50 S HN 0.500 nan 8.310 nan 0.000 0.516 51 A N 3.276 126.090 122.820 -0.011 0.000 1.884 51 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 51 A C 1.467 179.037 177.584 -0.025 0.000 1.197 51 A CA 2.729 54.752 52.037 -0.024 0.000 0.637 51 A CB -1.409 17.573 19.000 -0.031 0.000 0.827 51 A HN 0.913 nan 8.150 nan 0.000 0.450 52 D N 0.147 120.535 120.400 -0.020 0.000 2.149 52 D HA 0.124 4.764 4.640 -0.000 0.000 0.201 52 D C 2.010 178.302 176.300 -0.014 0.000 0.972 52 D CA 1.193 55.181 54.000 -0.021 0.000 0.835 52 D CB -0.551 40.238 40.800 -0.018 0.000 0.966 52 D HN 0.471 nan 8.370 nan 0.000 0.476 53 A N 0.894 123.711 122.820 -0.006 0.000 1.903 53 A HA -0.230 4.089 4.320 -0.000 0.000 0.219 53 A C 2.258 179.845 177.584 0.005 0.000 1.191 53 A CA 1.352 53.391 52.037 0.003 0.000 0.638 53 A CB -0.905 18.102 19.000 0.011 0.000 0.823 53 A HN 0.256 nan 8.150 nan 0.000 0.451 54 I N -1.175 119.396 120.570 0.002 0.000 2.233 54 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 54 I C 2.468 178.578 176.117 -0.012 0.000 1.093 54 I CA 0.977 62.280 61.300 0.004 0.000 1.380 54 I CB -0.267 37.731 38.000 -0.004 0.000 1.067 54 I HN 0.248 nan 8.210 nan 0.000 0.413 55 M N 0.387 119.972 119.600 -0.025 0.000 2.279 55 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 55 M C 2.407 178.688 176.300 -0.031 0.000 1.062 55 M CA 1.630 56.907 55.300 -0.037 0.000 1.099 55 M CB -1.221 31.349 32.600 -0.049 0.000 1.394 55 M HN 0.291 nan 8.290 nan 0.000 0.426 56 S N -0.687 114.999 115.700 -0.023 0.000 2.456 56 S HA 0.027 4.496 4.470 -0.000 0.000 0.224 56 S C 0.993 175.582 174.600 -0.019 0.000 1.035 56 S CA -0.365 57.822 58.200 -0.022 0.000 0.940 56 S CB -0.634 62.555 63.200 -0.019 0.000 0.799 56 S HN 0.486 nan 8.310 nan 0.000 0.508 57 N N 2.652 121.346 118.700 -0.011 0.000 2.034 57 N HA -0.086 4.654 4.740 -0.000 0.000 0.293 57 N C 0.919 176.412 175.510 -0.028 0.000 1.336 57 N CA 0.723 53.768 53.050 -0.009 0.000 0.819 57 N CB 0.405 38.903 38.487 0.019 0.000 1.071 57 N HN 0.409 nan 8.380 nan 0.000 0.495 58 A N 4.949 127.740 122.820 -0.048 0.000 2.067 58 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 58 A C 1.985 179.506 177.584 -0.104 0.000 1.156 58 A CA 0.847 52.847 52.037 -0.062 0.000 0.683 58 A CB 0.017 18.984 19.000 -0.055 0.000 0.808 58 A HN 0.790 nan 8.150 nan 0.000 0.455 59 K N -0.473 119.821 120.400 -0.178 0.000 2.305 59 K HA 0.070 4.390 4.320 -0.000 0.000 0.199 59 K C 1.706 178.119 176.600 -0.311 0.000 1.047 59 K CA 0.730 56.801 56.287 -0.361 0.000 0.976 59 K CB -0.059 32.043 32.500 -0.664 0.000 0.765 59 K HN 0.280 nan 8.250 nan 0.000 0.474 60 V N 2.118 121.982 119.914 -0.082 0.000 2.233 60 V HA -0.304 3.815 4.120 -0.000 0.000 0.247 60 V C 2.144 178.264 176.094 0.043 0.000 1.050 60 V CA 1.745 64.099 62.300 0.090 0.000 1.010 60 V CB -0.369 31.490 31.823 0.060 0.000 0.637 60 V HN 0.292 nan 8.190 nan 0.000 0.444 61 K N -0.074 120.322 120.400 -0.008 0.000 2.052 61 K HA -0.293 4.027 4.320 -0.000 0.000 0.215 61 K C 2.224 178.826 176.600 0.004 0.000 1.053 61 K CA 1.964 58.242 56.287 -0.015 0.000 0.934 61 K CB -0.522 31.960 32.500 -0.029 0.000 0.717 61 K HN 0.513 nan 8.250 nan 0.000 0.450 62 A N 0.563 123.384 122.820 0.002 0.000 1.929 62 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 62 A C 1.931 179.581 177.584 0.110 0.000 1.176 62 A CA 1.638 53.690 52.037 0.025 0.000 0.628 62 A CB -0.638 18.353 19.000 -0.015 0.000 0.816 62 A HN 0.364 nan 8.150 nan 0.000 0.444 63 H N 0.032 119.120 119.070 0.030 0.000 2.389 63 H HA 0.014 4.570 4.556 -0.001 0.000 0.299 63 H C 2.108 177.493 175.328 0.095 0.000 1.081 63 H CA 1.331 57.448 56.048 0.114 0.000 1.345 63 H CB -0.689 29.224 29.762 0.252 0.000 1.393 63 H HN 0.323 nan 8.280 nan 0.000 0.520 64 G N 0.742 109.538 108.800 -0.007 0.000 2.604 64 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.216 64 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.216 64 G C 1.720 176.607 174.900 -0.022 0.000 1.265 64 G CA 0.889 45.947 45.100 -0.070 0.000 0.804 64 G HN 0.443 nan 8.290 nan 0.000 0.579 65 K N 0.138 120.542 120.400 0.006 0.000 2.108 65 K HA -0.344 3.976 4.320 -0.000 0.000 0.219 65 K C 2.480 179.121 176.600 0.070 0.000 1.054 65 K CA 2.354 58.659 56.287 0.030 0.000 0.945 65 K CB -0.216 32.299 32.500 0.026 0.000 0.728 65 K HN 0.246 nan 8.250 nan 0.000 0.462 66 K N 0.143 120.598 120.400 0.091 0.000 2.026 66 K HA -0.106 4.213 4.320 -0.000 0.000 0.208 66 K C 1.910 178.587 176.600 0.128 0.000 1.048 66 K CA 1.526 57.893 56.287 0.133 0.000 0.929 66 K CB -0.173 32.461 32.500 0.223 0.000 0.713 66 K HN 0.060 nan 8.250 nan 0.000 0.439 67 V N 1.128 121.066 119.914 0.040 0.000 2.287 67 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 67 V C 2.275 178.477 176.094 0.180 0.000 1.053 67 V CA 1.687 64.022 62.300 0.058 0.000 1.027 67 V CB -0.436 31.323 31.823 -0.106 0.000 0.646 67 V HN 0.361 nan 8.190 nan 0.000 0.447 68 L N -0.021 121.292 121.223 0.150 0.000 2.131 68 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 68 L C 2.485 179.580 176.870 0.374 0.000 1.092 68 L CA 1.597 56.593 54.840 0.259 0.000 0.759 68 L CB -0.826 41.332 42.059 0.165 0.000 0.903 68 L HN 0.484 nan 8.230 nan 0.000 0.435 69 N N 0.005 118.859 118.700 0.256 0.000 2.080 69 N HA -0.155 4.584 4.740 -0.000 0.000 0.189 69 N C 2.005 177.645 175.510 0.217 0.000 1.036 69 N CA 1.787 54.977 53.050 0.233 0.000 0.846 69 N CB -0.118 38.460 38.487 0.151 0.000 1.015 69 N HN 0.344 nan 8.380 nan 0.000 0.423 70 S N -0.023 115.795 115.700 0.197 0.000 2.420 70 S HA -0.139 4.331 4.470 -0.000 0.000 0.237 70 S C 1.966 176.688 174.600 0.203 0.000 1.023 70 S CA 0.740 59.019 58.200 0.131 0.000 0.991 70 S CB -0.723 62.592 63.200 0.192 0.000 0.792 70 S HN 0.272 nan 8.310 nan 0.000 0.488 71 F N 1.955 122.020 119.950 0.192 0.000 2.149 71 F HA 0.046 4.573 4.527 -0.000 0.000 0.294 71 F C 2.866 178.668 175.800 0.003 0.000 1.095 71 F CA 1.336 59.431 58.000 0.160 0.000 1.276 71 F CB -0.593 38.492 39.000 0.142 0.000 1.023 71 F HN 0.152 nan 8.300 nan 0.000 0.480 72 S N 0.115 116.000 115.700 0.308 0.000 2.372 72 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 72 S C 1.487 176.113 174.600 0.043 0.000 1.044 72 S CA 1.843 60.169 58.200 0.210 0.000 1.050 72 S CB -0.466 63.007 63.200 0.455 0.000 0.901 72 S HN 0.399 nan 8.310 nan 0.000 0.447 73 D N 0.553 120.965 120.400 0.019 0.000 2.264 73 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 73 D C 2.013 178.203 176.300 -0.183 0.000 0.966 73 D CA 0.887 54.835 54.000 -0.086 0.000 0.864 73 D CB -0.825 39.903 40.800 -0.120 0.000 0.933 73 D HN 0.462 nan 8.370 nan 0.000 0.499 74 G N 0.802 109.491 108.800 -0.184 0.000 2.421 74 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 74 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 74 G C 1.568 176.357 174.900 -0.185 0.000 1.171 74 G CA 0.359 45.368 45.100 -0.152 0.000 0.775 74 G HN 0.192 nan 8.290 nan 0.000 0.543 75 L N 0.155 121.250 121.223 -0.213 0.000 2.083 75 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 75 L C 2.743 179.535 176.870 -0.130 0.000 1.083 75 L CA 1.525 56.240 54.840 -0.209 0.000 0.752 75 L CB -0.333 41.548 42.059 -0.297 0.000 0.899 75 L HN 0.059 nan 8.230 nan 0.000 0.433 76 K N -0.388 119.952 120.400 -0.099 0.000 2.097 76 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 76 K C 1.255 177.803 176.600 -0.086 0.000 1.050 76 K CA 1.037 57.282 56.287 -0.070 0.000 0.938 76 K CB -0.080 32.393 32.500 -0.045 0.000 0.718 76 K HN 0.336 nan 8.250 nan 0.000 0.442 77 N N 0.687 119.317 118.700 -0.117 0.000 2.279 77 N HA 0.029 4.769 4.740 -0.000 0.000 0.226 77 N C 0.620 176.042 175.510 -0.147 0.000 1.126 77 N CA -0.069 52.907 53.050 -0.125 0.000 0.846 77 N CB 0.402 38.801 38.487 -0.145 0.000 1.050 77 N HN 0.069 nan 8.380 nan 0.000 0.502 78 I N 1.514 121.995 120.570 -0.148 0.000 2.367 78 I HA -0.295 3.875 4.170 -0.000 0.000 0.256 78 I C 1.319 177.282 176.117 -0.256 0.000 1.132 78 I CA 1.763 62.949 61.300 -0.191 0.000 1.397 78 I CB -0.103 37.829 38.000 -0.114 0.000 1.074 78 I HN 0.221 nan 8.210 nan 0.000 0.435 79 D N -0.257 120.044 120.400 -0.166 0.000 2.305 79 D HA -0.054 4.586 4.640 -0.000 0.000 0.206 79 D C 0.309 176.511 176.300 -0.163 0.000 0.974 79 D CA 0.520 54.435 54.000 -0.142 0.000 0.871 79 D CB 0.300 41.064 40.800 -0.061 0.000 0.947 79 D HN 0.381 nan 8.370 nan 0.000 0.516 80 D N 0.292 120.595 120.400 -0.162 0.000 2.408 80 D HA 0.165 4.804 4.640 -0.000 0.000 0.261 80 D C 1.086 177.290 176.300 -0.161 0.000 1.190 80 D CA -0.253 53.656 54.000 -0.153 0.000 0.910 80 D CB 0.663 41.403 40.800 -0.100 0.000 1.097 80 D HN -0.149 nan 8.370 nan 0.000 0.522 81 L N 2.508 123.600 121.223 -0.219 0.000 2.109 81 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 81 L C 2.359 179.224 176.870 -0.007 0.000 1.086 81 L CA 0.603 55.374 54.840 -0.115 0.000 0.760 81 L CB -0.221 41.693 42.059 -0.241 0.000 0.910 81 L HN 0.385 nan 8.230 nan 0.000 0.437 82 K N 0.307 120.649 120.400 -0.097 0.000 1.990 82 K HA -0.236 4.084 4.320 -0.000 0.000 0.225 82 K C 1.992 178.615 176.600 0.038 0.000 1.053 82 K CA 1.863 58.115 56.287 -0.059 0.000 0.982 82 K CB -0.828 31.574 32.500 -0.163 0.000 0.734 82 K HN 0.391 nan 8.250 nan 0.000 0.448 83 G N 0.279 109.078 108.800 -0.003 0.000 2.485 83 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 83 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 83 G C 1.465 176.339 174.900 -0.044 0.000 1.115 83 G CA 1.093 46.189 45.100 -0.008 0.000 0.751 83 G HN 0.434 nan 8.290 nan 0.000 0.567 84 A N -0.572 122.204 122.820 -0.073 0.000 2.014 84 A HA 0.367 4.687 4.320 -0.000 0.000 0.218 84 A C 1.679 179.026 177.584 -0.394 0.000 1.163 84 A CA 0.813 52.717 52.037 -0.221 0.000 0.652 84 A CB -0.155 18.700 19.000 -0.242 0.000 0.808 84 A HN 0.325 nan 8.150 nan 0.000 0.449 85 F N -2.091 117.814 119.950 -0.076 0.000 2.798 85 F HA 0.384 4.911 4.527 -0.001 0.000 0.328 85 F C 2.114 177.910 175.800 -0.007 0.000 1.098 85 F CA -0.086 57.877 58.000 -0.062 0.000 1.172 85 F CB 0.166 39.099 39.000 -0.111 0.000 1.072 85 F HN 0.180 nan 8.300 nan 0.000 0.555 86 A N 0.269 123.175 122.820 0.143 0.000 1.948 86 A HA -0.259 4.060 4.320 -0.000 0.000 0.220 86 A C 2.255 179.891 177.584 0.088 0.000 1.177 86 A CA 2.097 54.209 52.037 0.125 0.000 0.636 86 A CB -0.435 18.617 19.000 0.087 0.000 0.815 86 A HN 0.330 nan 8.150 nan 0.000 0.449 87 K N -0.681 119.751 120.400 0.054 0.000 1.984 87 K HA 0.072 4.392 4.320 -0.000 0.000 0.209 87 K C 1.893 178.544 176.600 0.086 0.000 1.046 87 K CA 1.202 57.514 56.287 0.042 0.000 0.934 87 K CB -0.334 32.171 32.500 0.008 0.000 0.717 87 K HN 0.422 nan 8.250 nan 0.000 0.438 88 L N 0.756 122.054 121.223 0.126 0.000 2.127 88 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 88 L C 2.508 179.547 176.870 0.282 0.000 1.089 88 L CA 1.128 56.103 54.840 0.226 0.000 0.757 88 L CB -0.395 41.836 42.059 0.286 0.000 0.899 88 L HN 0.349 nan 8.230 nan 0.000 0.434 89 S N 0.143 115.967 115.700 0.207 0.000 2.380 89 S HA -0.272 4.197 4.470 -0.000 0.000 0.217 89 S C 1.739 176.403 174.600 0.107 0.000 1.036 89 S CA 1.852 60.169 58.200 0.194 0.000 1.050 89 S CB -0.249 63.074 63.200 0.205 0.000 1.016 89 S HN 0.458 nan 8.310 nan 0.000 0.419 90 E N 0.407 120.627 120.200 0.034 0.000 2.200 90 E HA -0.267 4.082 4.350 -0.000 0.000 0.211 90 E C 2.015 178.598 176.600 -0.028 0.000 1.048 90 E CA 1.658 58.039 56.400 -0.031 0.000 0.851 90 E CB -0.446 29.249 29.700 -0.009 0.000 0.747 90 E HN 0.437 nan 8.360 nan 0.000 0.462 91 L N 0.393 121.634 121.223 0.029 0.000 1.955 91 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 91 L C 2.117 178.954 176.870 -0.055 0.000 1.072 91 L CA 2.211 57.041 54.840 -0.017 0.000 0.755 91 L CB -0.466 41.589 42.059 -0.005 0.000 0.888 91 L HN 0.136 nan 8.230 nan 0.000 0.432 92 H N -1.944 117.142 119.070 0.028 0.000 2.426 92 H HA -0.212 4.344 4.556 -0.001 0.000 0.298 92 H C 2.226 177.577 175.328 0.039 0.000 1.107 92 H CA 1.640 57.747 56.048 0.098 0.000 1.298 92 H CB -0.595 29.329 29.762 0.270 0.000 1.377 92 H HN 0.597 nan 8.280 nan 0.000 0.519 93 C N 0.364 119.608 119.300 -0.094 0.000 3.937 93 C HA -0.096 4.363 4.460 -0.000 0.000 0.293 93 C C 2.425 177.325 174.990 -0.148 0.000 1.297 93 C CA 0.901 59.683 59.018 -0.394 0.000 1.770 93 C CB -0.532 26.558 27.740 -1.082 0.000 2.159 93 C HN 0.550 nan 8.230 nan 0.000 0.490 94 D N 0.278 120.603 120.400 -0.126 0.000 2.144 94 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 94 D C 1.840 178.052 176.300 -0.146 0.000 0.984 94 D CA 1.421 55.407 54.000 -0.024 0.000 0.834 94 D CB -0.356 40.464 40.800 0.035 0.000 0.955 94 D HN 0.634 nan 8.370 nan 0.000 0.465 95 K N -0.566 119.696 120.400 -0.230 0.000 2.358 95 K HA 0.278 4.598 4.320 -0.000 0.000 0.200 95 K C 1.413 177.774 176.600 -0.399 0.000 1.030 95 K CA -0.036 56.091 56.287 -0.267 0.000 1.097 95 K CB 1.265 33.688 32.500 -0.128 0.000 0.862 95 K HN 0.043 nan 8.250 nan 0.000 0.534 96 L N -1.043 119.887 121.223 -0.489 0.000 3.154 96 L HA 0.160 4.500 4.340 -0.000 0.000 0.280 96 L C -0.304 176.503 176.870 -0.105 0.000 1.134 96 L CA -0.146 54.530 54.840 -0.274 0.000 1.037 96 L CB 0.418 42.399 42.059 -0.130 0.000 1.571 96 L HN 0.249 nan 8.230 nan 0.000 0.576 97 H N -1.004 118.156 119.070 0.149 0.000 2.958 97 H HA -0.106 4.449 4.556 -0.000 0.000 0.274 97 H C 0.081 175.593 175.328 0.307 0.000 1.184 97 H CA 0.427 56.587 56.048 0.186 0.000 1.143 97 H CB -2.334 27.498 29.762 0.117 0.000 1.297 97 H HN 0.059 nan 8.280 nan 0.000 0.356 98 V N 1.692 121.835 119.914 0.382 0.000 2.508 98 V HA 0.030 4.150 4.120 -0.000 0.000 0.281 98 V C 1.173 177.348 176.094 0.136 0.000 1.041 98 V CA -0.234 62.199 62.300 0.222 0.000 1.016 98 V CB 1.568 33.450 31.823 0.098 0.000 0.984 98 V HN 0.206 nan 8.190 nan 0.000 0.478 99 D N 7.585 127.987 120.400 0.004 0.000 2.346 99 D HA 0.154 4.793 4.640 -0.000 0.000 0.260 99 D C -1.426 174.580 176.300 -0.490 0.000 1.252 99 D CA -2.039 51.878 54.000 -0.138 0.000 0.895 99 D CB 1.773 42.530 40.800 -0.071 0.000 1.097 99 D HN 0.224 nan 8.370 nan 0.000 0.489 100 P HA -0.168 nan 4.420 nan 0.000 0.218 100 P C 1.077 177.845 177.300 -0.887 0.000 1.146 100 P CA 0.743 63.073 63.100 -1.283 0.000 0.813 100 P CB 0.360 31.640 31.700 -0.700 0.000 0.778 101 E N 0.155 120.074 120.200 -0.469 0.000 2.169 101 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 101 E C 1.702 178.143 176.600 -0.265 0.000 1.016 101 E CA 1.354 57.590 56.400 -0.273 0.000 0.817 101 E CB -1.029 28.564 29.700 -0.179 0.000 0.736 101 E HN 0.270 nan 8.360 nan 0.000 0.462 102 N N -0.616 117.859 118.700 -0.375 0.000 2.381 102 N HA -0.130 4.609 4.740 -0.000 0.000 0.182 102 N C 1.300 176.737 175.510 -0.121 0.000 1.025 102 N CA 0.765 53.670 53.050 -0.241 0.000 0.888 102 N CB -0.215 38.133 38.487 -0.232 0.000 0.965 102 N HN 0.223 nan 8.380 nan 0.000 0.438 103 F N 1.665 121.577 119.950 -0.064 0.000 2.269 103 F HA -0.020 4.506 4.527 -0.001 0.000 0.301 103 F C 2.362 178.144 175.800 -0.031 0.000 1.082 103 F CA 0.424 58.390 58.000 -0.056 0.000 1.360 103 F CB -0.708 38.245 39.000 -0.077 0.000 1.041 103 F HN -0.079 nan 8.300 nan 0.000 0.512 104 R N 0.332 120.895 120.500 0.105 0.000 2.091 104 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 104 R C 2.250 178.577 176.300 0.045 0.000 1.136 104 R CA 1.226 57.367 56.100 0.067 0.000 0.959 104 R CB -0.616 29.696 30.300 0.021 0.000 0.856 104 R HN 0.289 nan 8.270 nan 0.000 0.437 105 L N 0.039 121.243 121.223 -0.031 0.000 2.046 105 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 105 L C 2.298 179.213 176.870 0.075 0.000 1.077 105 L CA 0.880 55.661 54.840 -0.099 0.000 0.747 105 L CB -0.576 41.222 42.059 -0.434 0.000 0.896 105 L HN 0.205 nan 8.230 nan 0.000 0.432 106 L N 0.608 121.884 121.223 0.087 0.000 1.994 106 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 106 L C 2.510 179.420 176.870 0.067 0.000 1.071 106 L CA 2.119 57.013 54.840 0.090 0.000 0.745 106 L CB -1.206 40.913 42.059 0.100 0.000 0.892 106 L HN 0.156 nan 8.230 nan 0.000 0.431 107 G N -0.573 108.285 108.800 0.096 0.000 2.556 107 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.220 107 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.220 107 G C 1.499 176.457 174.900 0.098 0.000 1.156 107 G CA 1.163 46.327 45.100 0.107 0.000 0.766 107 G HN 0.461 nan 8.290 nan 0.000 0.583 108 N N 0.037 118.803 118.700 0.109 0.000 2.216 108 N HA -0.057 4.682 4.740 -0.000 0.000 0.183 108 N C 2.335 177.907 175.510 0.104 0.000 1.017 108 N CA 1.007 54.129 53.050 0.121 0.000 0.861 108 N CB -0.336 38.237 38.487 0.143 0.000 0.986 108 N HN 0.220 nan 8.380 nan 0.000 0.428 109 V N 1.319 121.295 119.914 0.103 0.000 2.548 109 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 109 V C 2.300 178.393 176.094 -0.000 0.000 1.055 109 V CA 0.746 63.078 62.300 0.055 0.000 1.065 109 V CB -0.405 31.456 31.823 0.062 0.000 0.681 109 V HN 0.166 nan 8.190 nan 0.000 0.462 110 L N 0.167 121.383 121.223 -0.012 0.000 1.994 110 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 110 L C 2.414 179.254 176.870 -0.049 0.000 1.071 110 L CA 1.947 56.751 54.840 -0.060 0.000 0.745 110 L CB -0.593 41.382 42.059 -0.139 0.000 0.892 110 L HN 0.129 nan 8.230 nan 0.000 0.431 111 V N -0.994 118.929 119.914 0.014 0.000 2.324 111 V HA -0.403 3.716 4.120 -0.000 0.000 0.250 111 V C 2.677 178.734 176.094 -0.061 0.000 1.060 111 V CA 1.999 64.325 62.300 0.043 0.000 1.042 111 V CB -1.044 30.896 31.823 0.196 0.000 0.650 111 V HN 0.665 nan 8.190 nan 0.000 0.450 112 C N -0.826 118.463 119.300 -0.019 0.000 2.425 112 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 112 C C 2.743 177.686 174.990 -0.077 0.000 1.280 112 C CA 0.880 59.878 59.018 -0.034 0.000 1.744 112 C CB -0.757 26.977 27.740 -0.008 0.000 1.989 112 C HN 0.466 nan 8.230 nan 0.000 0.491 113 V N 0.860 120.727 119.914 -0.078 0.000 2.358 113 V HA -0.188 3.931 4.120 -0.000 0.000 0.246 113 V C 2.335 178.432 176.094 0.005 0.000 1.047 113 V CA 1.646 63.928 62.300 -0.031 0.000 1.035 113 V CB -0.630 31.181 31.823 -0.020 0.000 0.658 113 V HN 0.532 nan 8.190 nan 0.000 0.452 114 L N 0.271 121.390 121.223 -0.173 0.000 1.971 114 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 114 L C 2.846 179.408 176.870 -0.514 0.000 1.072 114 L CA 1.940 56.590 54.840 -0.317 0.000 0.758 114 L CB -1.109 40.552 42.059 -0.664 0.000 0.889 114 L HN 0.381 nan 8.230 nan 0.000 0.433 115 A N -0.269 122.055 122.820 -0.827 0.000 1.884 115 A HA -0.362 3.958 4.320 -0.000 0.000 0.219 115 A C 2.108 179.595 177.584 -0.162 0.000 1.197 115 A CA 2.409 54.146 52.037 -0.500 0.000 0.637 115 A CB -1.184 17.712 19.000 -0.173 0.000 0.827 115 A HN 0.632 nan 8.150 nan 0.000 0.450 116 H N -1.382 117.556 119.070 -0.220 0.000 2.289 116 H HA -0.237 4.319 4.556 -0.001 0.000 0.296 116 H C 2.023 177.157 175.328 -0.324 0.000 1.091 116 H CA 2.572 58.471 56.048 -0.248 0.000 1.274 116 H CB -0.292 29.287 29.762 -0.305 0.000 1.364 116 H HN 0.701 nan 8.280 nan 0.000 0.490 117 H N -1.821 117.158 119.070 -0.152 0.000 2.389 117 H HA -0.031 4.524 4.556 -0.000 0.000 0.299 117 H C 1.250 176.201 175.328 -0.628 0.000 1.081 117 H CA 1.741 57.528 56.048 -0.435 0.000 1.345 117 H CB 0.080 29.459 29.762 -0.639 0.000 1.393 117 H HN 0.368 nan 8.280 nan 0.000 0.520 118 F N -0.797 119.139 119.950 -0.023 0.000 2.731 118 F HA 0.237 4.763 4.527 -0.000 0.000 0.298 118 F C 1.960 177.786 175.800 0.044 0.000 1.106 118 F CA 0.490 58.500 58.000 0.016 0.000 1.329 118 F CB 0.032 39.062 39.000 0.050 0.000 1.100 118 F HN 0.279 nan 8.300 nan 0.000 0.592 119 G N 0.877 109.752 108.800 0.125 0.000 2.651 119 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.315 119 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.315 119 G C 1.031 176.064 174.900 0.223 0.000 1.258 119 G CA 1.152 46.325 45.100 0.121 0.000 1.002 119 G HN 0.414 nan 8.290 nan 0.000 0.551 120 H N 1.158 120.294 119.070 0.111 0.000 2.426 120 H HA -0.057 4.498 4.556 -0.000 0.000 0.298 120 H C 2.252 177.661 175.328 0.135 0.000 1.107 120 H CA 2.390 58.502 56.048 0.107 0.000 1.298 120 H CB -0.112 29.692 29.762 0.069 0.000 1.377 120 H HN 0.476 nan 8.280 nan 0.000 0.519 121 D N -0.301 120.245 120.400 0.243 0.000 2.263 121 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 121 D C 0.365 176.764 176.300 0.165 0.000 0.971 121 D CA 0.641 54.753 54.000 0.186 0.000 0.867 121 D CB -0.329 40.603 40.800 0.221 0.000 0.929 121 D HN 0.337 nan 8.370 nan 0.000 0.492 122 F N 2.861 122.833 119.950 0.038 0.000 2.733 122 F HA 0.085 4.611 4.527 -0.000 0.000 0.344 122 F C 0.359 176.150 175.800 -0.015 0.000 1.179 122 F CA -0.962 57.053 58.000 0.026 0.000 1.316 122 F CB -0.795 38.249 39.000 0.073 0.000 1.577 122 F HN -0.283 nan 8.300 nan 0.000 0.591 123 N N 2.886 121.497 118.700 -0.149 0.000 2.189 123 N HA -0.137 4.603 4.740 -0.000 0.000 0.243 123 N C -1.357 174.034 175.510 -0.198 0.000 1.235 123 N CA -0.358 52.589 53.050 -0.172 0.000 0.843 123 N CB 0.052 38.453 38.487 -0.145 0.000 1.089 123 N HN 0.169 nan 8.380 nan 0.000 0.454 124 P HA -0.208 nan 4.420 nan 0.000 0.218 124 P C 1.215 178.436 177.300 -0.131 0.000 1.152 124 P CA 1.610 64.648 63.100 -0.104 0.000 0.857 124 P CB 0.269 31.930 31.700 -0.064 0.000 0.787 125 Q N -1.164 118.560 119.800 -0.127 0.000 2.187 125 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 125 Q C 2.061 177.979 176.000 -0.136 0.000 0.957 125 Q CA 0.969 56.706 55.803 -0.110 0.000 0.857 125 Q CB -0.337 28.354 28.738 -0.078 0.000 0.929 125 Q HN 0.151 nan 8.270 nan 0.000 0.453 126 V N 1.120 120.915 119.914 -0.198 0.000 2.307 126 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 126 V C 2.394 178.306 176.094 -0.303 0.000 1.045 126 V CA 1.933 64.102 62.300 -0.218 0.000 1.024 126 V CB -0.660 30.991 31.823 -0.287 0.000 0.651 126 V HN 0.418 nan 8.190 nan 0.000 0.449 127 Q N 0.106 119.547 119.800 -0.599 0.000 2.077 127 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 127 Q C 2.279 178.238 176.000 -0.069 0.000 0.989 127 Q CA 2.365 57.884 55.803 -0.475 0.000 0.853 127 Q CB -0.309 28.223 28.738 -0.343 0.000 0.907 127 Q HN 0.631 nan 8.270 nan 0.000 0.418 128 A N 0.562 123.337 122.820 -0.075 0.000 1.940 128 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 128 A C 2.230 179.802 177.584 -0.021 0.000 1.176 128 A CA 1.839 53.858 52.037 -0.030 0.000 0.631 128 A CB -0.838 18.130 19.000 -0.053 0.000 0.814 128 A HN 0.576 nan 8.150 nan 0.000 0.446 129 A N -1.515 121.281 122.820 -0.040 0.000 1.897 129 A HA 0.078 4.398 4.320 -0.000 0.000 0.215 129 A C 1.944 179.485 177.584 -0.072 0.000 1.181 129 A CA 1.327 53.311 52.037 -0.089 0.000 0.620 129 A CB -0.659 18.263 19.000 -0.130 0.000 0.821 129 A HN 0.436 nan 8.150 nan 0.000 0.443 130 F N 0.345 120.306 119.950 0.019 0.000 2.171 130 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 130 F C 2.701 178.575 175.800 0.124 0.000 1.090 130 F CA 1.672 59.740 58.000 0.113 0.000 1.293 130 F CB -0.103 39.027 39.000 0.216 0.000 1.013 130 F HN 0.200 nan 8.300 nan 0.000 0.486 131 Q N 0.396 120.346 119.800 0.250 0.000 2.181 131 Q HA -0.200 4.139 4.340 -0.000 0.000 0.205 131 Q C 2.158 178.222 176.000 0.107 0.000 0.980 131 Q CA 1.281 57.184 55.803 0.166 0.000 0.862 131 Q CB -0.400 28.402 28.738 0.107 0.000 0.905 131 Q HN 0.449 nan 8.270 nan 0.000 0.429 132 K N -0.163 120.266 120.400 0.049 0.000 2.007 132 K HA -0.062 4.257 4.320 -0.000 0.000 0.206 132 K C 2.221 178.874 176.600 0.088 0.000 1.047 132 K CA 1.008 57.291 56.287 -0.006 0.000 0.937 132 K CB -0.031 32.388 32.500 -0.135 0.000 0.718 132 K HN -0.011 nan 8.250 nan 0.000 0.438 133 V N 1.214 121.177 119.914 0.082 0.000 2.233 133 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 133 V C 2.357 178.531 176.094 0.134 0.000 1.050 133 V CA 1.626 63.988 62.300 0.102 0.000 1.010 133 V CB -0.423 31.383 31.823 -0.030 0.000 0.637 133 V HN 0.107 nan 8.190 nan 0.000 0.444 134 V N 0.127 120.199 119.914 0.262 0.000 2.277 134 V HA -0.385 3.735 4.120 -0.000 0.000 0.253 134 V C 2.695 178.883 176.094 0.158 0.000 1.067 134 V CA 2.521 65.010 62.300 0.314 0.000 1.047 134 V CB -1.114 30.892 31.823 0.304 0.000 0.649 134 V HN 0.612 nan 8.190 nan 0.000 0.447 135 A N -0.160 122.734 122.820 0.124 0.000 1.877 135 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 135 A C 2.426 180.042 177.584 0.053 0.000 1.186 135 A CA 2.088 54.175 52.037 0.084 0.000 0.620 135 A CB -1.348 17.699 19.000 0.078 0.000 0.822 135 A HN 0.577 nan 8.150 nan 0.000 0.443 136 G N -0.335 108.523 108.800 0.097 0.000 2.491 136 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 136 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 136 G C 1.554 176.336 174.900 -0.197 0.000 1.180 136 G CA 1.545 46.665 45.100 0.033 0.000 0.774 136 G HN 0.344 nan 8.290 nan 0.000 0.562 137 V N 1.795 121.522 119.914 -0.313 0.000 2.233 137 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 137 V C 3.388 179.202 176.094 -0.467 0.000 1.050 137 V CA 2.283 64.204 62.300 -0.632 0.000 1.010 137 V CB -1.163 30.206 31.823 -0.756 0.000 0.637 137 V HN 0.511 nan 8.190 nan 0.000 0.444 138 A N 0.087 122.794 122.820 -0.189 0.000 1.986 138 A HA -0.304 4.015 4.320 -0.000 0.000 0.220 138 A C 1.974 179.556 177.584 -0.004 0.000 1.171 138 A CA 2.638 54.650 52.037 -0.042 0.000 0.640 138 A CB -0.785 18.275 19.000 0.100 0.000 0.811 138 A HN 0.704 nan 8.150 nan 0.000 0.451 139 N N -0.528 118.138 118.700 -0.055 0.000 2.336 139 N HA 0.182 4.921 4.740 -0.000 0.000 0.177 139 N C 1.860 177.355 175.510 -0.024 0.000 1.018 139 N CA 1.033 54.077 53.050 -0.011 0.000 0.878 139 N CB -0.296 38.188 38.487 -0.005 0.000 0.997 139 N HN 0.411 nan 8.380 nan 0.000 0.433 140 A N 0.869 123.605 122.820 -0.139 0.000 1.902 140 A HA -0.072 4.247 4.320 -0.000 0.000 0.217 140 A C 2.038 179.610 177.584 -0.019 0.000 1.181 140 A CA 1.063 53.033 52.037 -0.110 0.000 0.623 140 A CB -0.828 18.057 19.000 -0.192 0.000 0.818 140 A HN 0.215 nan 8.150 nan 0.000 0.443 141 L N -1.072 120.021 121.223 -0.217 0.000 2.191 141 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 141 L C 2.485 179.474 176.870 0.198 0.000 1.103 141 L CA 0.891 55.627 54.840 -0.172 0.000 0.769 141 L CB -0.231 41.380 42.059 -0.747 0.000 0.908 141 L HN 0.431 nan 8.230 nan 0.000 0.438 142 A N -2.296 120.668 122.820 0.241 0.000 2.415 142 A HA -0.045 4.274 4.320 -0.000 0.000 0.248 142 A C 1.794 179.543 177.584 0.275 0.000 1.299 142 A CA -0.050 52.148 52.037 0.268 0.000 0.899 142 A CB -0.670 18.413 19.000 0.138 0.000 0.997 142 A HN 0.467 nan 8.150 nan 0.000 0.506 143 H N 0.133 119.349 119.070 0.242 0.000 2.406 143 H HA 0.204 4.759 4.556 -0.000 0.000 0.304 143 H C 0.121 175.583 175.328 0.223 0.000 1.042 143 H CA 0.418 56.569 56.048 0.171 0.000 1.360 143 H CB 0.129 29.948 29.762 0.096 0.000 1.448 143 H HN 0.226 nan 8.280 nan 0.000 0.553 144 K N 1.534 121.958 120.400 0.041 0.000 3.006 144 K HA 0.092 4.412 4.320 -0.000 0.000 0.262 144 K C -1.218 175.462 176.600 0.133 0.000 1.289 144 K CA -0.045 56.213 56.287 -0.048 0.000 1.245 144 K CB -0.266 32.215 32.500 -0.032 0.000 1.614 144 K HN 0.273 nan 8.250 nan 0.000 0.322 145 Y N 0.094 120.435 120.300 0.069 0.000 2.602 145 Y HA 0.277 4.826 4.550 -0.001 0.000 0.330 145 Y C 0.625 176.656 175.900 0.218 0.000 1.114 145 Y CA -0.402 57.801 58.100 0.171 0.000 1.182 145 Y CB 1.584 40.112 38.460 0.113 0.000 1.305 145 Y HN 0.475 nan 8.280 nan 0.000 0.502 146 H N 0.000 119.176 119.070 0.177 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.103 56.048 0.092 0.000 1.023 146 H CB 0.000 29.784 29.762 0.037 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496