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 1iod_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcSSGWSSYE GHcYKVFKQS KTWADAESFc TKQVNGGHLV SIESSGEADF DATA SEQUENCE VGQLIAQKIK SAKIHVWIGL RAQNKEKQCS IEWSDGSSIS YENWIEEESK DATA SEQUENCE KcLGVHIETG FHKWENFYcE QQDPFVcEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 c N 0.839 119.471 118.600 0.054 0.000 3.307 2 c HA 0.830 5.400 4.570 0.000 0.000 0.350 2 c C 0.673 174.764 174.090 0.001 0.000 1.549 2 c CA -0.771 55.571 56.329 0.022 0.000 1.396 2 c CB 1.395 43.997 42.510 0.153 0.000 1.970 2 c HN 0.588 nan 8.230 nan 0.000 0.441 3 S N 0.489 116.113 115.700 -0.127 0.000 2.596 3 S HA 0.222 4.692 4.470 0.000 0.000 0.260 3 S C 0.322 175.023 174.600 0.168 0.000 1.336 3 S CA 0.119 58.271 58.200 -0.079 0.000 0.993 3 S CB 0.452 63.462 63.200 -0.316 0.000 0.923 3 S HN 0.827 nan 8.310 nan 0.000 0.567 4 S N 0.897 116.699 115.700 0.171 0.000 2.552 4 S HA 0.402 4.872 4.470 0.000 0.000 0.289 4 S C 1.286 176.058 174.600 0.287 0.000 1.304 4 S CA 0.801 59.112 58.200 0.184 0.000 1.063 4 S CB -0.409 62.860 63.200 0.115 0.000 0.848 4 S HN 1.701 nan 8.310 nan 0.000 0.499 5 G N 3.367 112.268 108.800 0.169 0.000 2.162 5 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 5 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 5 G C -0.272 174.604 174.900 -0.041 0.000 0.976 5 G CA 0.340 45.465 45.100 0.040 0.000 0.655 5 G HN 0.617 nan 8.290 nan 0.000 0.533 6 W N 0.781 122.088 121.300 0.011 0.000 2.551 6 W HA 0.737 5.397 4.660 0.000 0.000 0.330 6 W C 0.323 176.909 176.519 0.111 0.000 1.063 6 W CA -0.595 56.782 57.345 0.053 0.000 1.222 6 W CB 1.692 31.191 29.460 0.065 0.000 1.349 6 W HN 0.102 nan 8.180 nan 0.000 0.536 7 S N 1.317 117.245 115.700 0.380 0.000 2.475 7 S HA 0.550 5.020 4.470 0.000 0.000 0.298 7 S C -0.299 174.613 174.600 0.520 0.000 1.119 7 S CA -0.723 57.718 58.200 0.402 0.000 1.085 7 S CB 1.365 64.807 63.200 0.404 0.000 1.028 7 S HN 0.314 nan 8.310 nan 0.000 0.489 8 S N 1.990 117.897 115.700 0.344 0.000 2.585 8 S HA 0.615 5.085 4.470 0.000 0.000 0.277 8 S C -1.250 173.393 174.600 0.072 0.000 1.241 8 S CA -0.414 57.941 58.200 0.259 0.000 1.041 8 S CB 0.529 63.810 63.200 0.135 0.000 0.987 8 S HN 0.644 nan 8.310 nan 0.000 0.512 9 Y N 1.757 122.015 120.300 -0.069 0.000 2.275 9 Y HA 0.221 4.771 4.550 0.000 0.000 0.319 9 Y C -0.624 175.232 175.900 -0.075 0.000 1.204 9 Y CA -0.574 57.294 58.100 -0.387 0.000 1.136 9 Y CB 0.456 38.152 38.460 -1.274 0.000 1.228 9 Y HN 0.727 nan 8.280 nan 0.000 0.413 10 E N 3.924 123.715 120.200 -0.683 0.000 2.389 10 E HA -0.208 4.142 4.350 0.000 0.000 0.243 10 E C 0.953 177.324 176.600 -0.382 0.000 1.154 10 E CA 1.526 57.594 56.400 -0.553 0.000 0.723 10 E CB -1.575 27.724 29.700 -0.668 0.000 1.261 10 E HN 1.615 nan 8.360 nan 0.000 0.390 11 G N 0.344 109.010 108.800 -0.224 0.000 2.198 11 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 11 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 11 G C -0.113 174.738 174.900 -0.082 0.000 1.025 11 G CA 0.863 45.865 45.100 -0.163 0.000 0.769 11 G HN 0.469 nan 8.290 nan 0.000 0.507 12 H N -1.458 117.636 119.070 0.039 0.000 2.768 12 H HA 0.647 5.204 4.556 0.000 0.000 0.371 12 H C -0.156 175.189 175.328 0.027 0.000 1.151 12 H CA -0.778 55.259 56.048 -0.018 0.000 1.165 12 H CB 1.551 31.289 29.762 -0.040 0.000 1.722 12 H HN 0.252 nan 8.280 nan 0.000 0.543 13 c N 2.801 121.420 118.600 0.031 0.000 2.411 13 c HA 0.648 5.218 4.570 0.000 0.000 0.330 13 c C -0.742 173.465 174.090 0.194 0.000 1.224 13 c CA -0.669 55.797 56.329 0.228 0.000 1.770 13 c CB -0.601 42.010 42.510 0.168 0.000 2.297 13 c HN 0.608 nan 8.230 nan 0.000 0.507 14 Y N 0.575 121.222 120.300 0.579 0.000 2.553 14 Y HA 0.680 5.230 4.550 0.000 0.000 0.347 14 Y C -0.045 175.861 175.900 0.010 0.000 1.019 14 Y CA -0.928 57.414 58.100 0.402 0.000 1.032 14 Y CB 1.442 40.115 38.460 0.354 0.000 1.284 14 Y HN 0.548 nan 8.280 nan 0.000 0.466 15 K N 1.479 121.737 120.400 -0.237 0.000 2.550 15 K HA 0.626 4.946 4.320 0.000 0.000 0.252 15 K C -2.108 174.119 176.600 -0.622 0.000 0.943 15 K CA -0.585 55.217 56.287 -0.809 0.000 0.806 15 K CB 2.007 33.316 32.500 -1.986 0.000 1.289 15 K HN 0.534 nan 8.250 nan 0.000 0.435 16 V N 4.903 124.447 119.914 -0.618 0.000 2.432 16 V HA 0.402 4.522 4.120 0.000 0.000 0.275 16 V C -0.611 175.051 176.094 -0.720 0.000 1.043 16 V CA -0.310 61.692 62.300 -0.496 0.000 0.925 16 V CB 0.390 31.969 31.823 -0.406 0.000 0.985 16 V HN 0.526 nan 8.190 nan 0.000 0.466 17 F N 3.644 123.208 119.950 -0.643 0.000 2.426 17 F HA 0.454 4.981 4.527 0.000 0.000 0.348 17 F C 1.176 176.610 175.800 -0.610 0.000 1.124 17 F CA -0.688 56.875 58.000 -0.728 0.000 1.008 17 F CB 1.775 40.027 39.000 -1.247 0.000 1.139 17 F HN 0.395 nan 8.300 nan 0.000 0.452 18 K N 1.066 121.326 120.400 -0.234 0.000 2.366 18 K HA -0.038 4.282 4.320 0.000 0.000 0.198 18 K C 0.109 176.638 176.600 -0.118 0.000 1.044 18 K CA 0.396 56.578 56.287 -0.176 0.000 0.973 18 K CB -0.021 32.391 32.500 -0.147 0.000 0.767 18 K HN 0.585 nan 8.250 nan 0.000 0.475 19 Q N 0.975 120.715 119.800 -0.100 0.000 2.337 19 Q HA 0.088 4.428 4.340 0.000 0.000 0.270 19 Q C -0.524 175.505 176.000 0.049 0.000 1.002 19 Q CA 0.199 55.978 55.803 -0.041 0.000 0.888 19 Q CB 1.186 29.881 28.738 -0.071 0.000 1.222 19 Q HN -0.111 nan 8.270 nan 0.000 0.400 20 S N 2.752 118.466 115.700 0.022 0.000 2.465 20 S HA 0.385 4.855 4.470 0.000 0.000 0.279 20 S C -0.308 174.327 174.600 0.058 0.000 1.201 20 S CA -0.618 57.608 58.200 0.044 0.000 1.053 20 S CB 0.376 63.564 63.200 -0.020 0.000 0.953 20 S HN 0.341 nan 8.310 nan 0.000 0.488 21 K N 1.181 121.649 120.400 0.115 0.000 2.512 21 K HA 0.436 4.756 4.320 0.000 0.000 0.263 21 K C -0.083 176.613 176.600 0.160 0.000 0.966 21 K CA -0.894 55.403 56.287 0.017 0.000 0.851 21 K CB 1.719 34.080 32.500 -0.231 0.000 1.395 21 K HN 0.646 nan 8.250 nan 0.000 0.440 22 T N -2.286 112.307 114.554 0.066 0.000 2.748 22 T HA -0.005 4.346 4.350 0.000 0.000 0.304 22 T C 0.986 175.585 174.700 -0.167 0.000 1.041 22 T CA -0.345 61.821 62.100 0.110 0.000 1.033 22 T CB 0.489 69.351 68.868 -0.011 0.000 0.995 22 T HN 0.812 nan 8.240 nan 0.000 0.536 23 W N 1.160 121.977 121.300 -0.804 0.000 2.335 23 W HA -0.059 4.601 4.660 0.000 0.000 0.311 23 W C 2.481 178.614 176.519 -0.642 0.000 1.213 23 W CA 1.873 58.449 57.345 -1.282 0.000 1.274 23 W CB -0.665 27.889 29.460 -1.509 0.000 1.148 23 W HN 0.891 nan 8.180 nan 0.000 0.498 24 A N 0.173 122.990 122.820 -0.005 0.000 1.877 24 A HA -0.242 4.078 4.320 0.000 0.000 0.216 24 A C 1.700 179.164 177.584 -0.201 0.000 1.186 24 A CA 2.144 54.186 52.037 0.007 0.000 0.620 24 A CB -1.085 17.933 19.000 0.030 0.000 0.822 24 A HN 0.326 nan 8.150 nan 0.000 0.443 25 D N 0.058 120.329 120.400 -0.215 0.000 2.144 25 D HA -0.017 4.623 4.640 0.000 0.000 0.200 25 D C 2.201 178.272 176.300 -0.383 0.000 0.978 25 D CA 1.373 55.238 54.000 -0.226 0.000 0.833 25 D CB -0.444 40.255 40.800 -0.169 0.000 0.961 25 D HN 0.432 nan 8.370 nan 0.000 0.470 26 A N 1.044 123.485 122.820 -0.631 0.000 1.902 26 A HA -0.221 4.099 4.320 0.000 0.000 0.217 26 A C 2.154 179.265 177.584 -0.789 0.000 1.181 26 A CA 1.917 53.270 52.037 -1.140 0.000 0.623 26 A CB -0.486 17.765 19.000 -1.248 0.000 0.818 26 A HN 0.160 nan 8.150 nan 0.000 0.443 27 E N 0.634 120.409 120.200 -0.707 0.000 2.051 27 E HA -0.130 4.220 4.350 0.000 0.000 0.192 27 E C 2.140 178.558 176.600 -0.304 0.000 0.991 27 E CA 1.995 58.061 56.400 -0.557 0.000 0.799 27 E CB -0.450 28.820 29.700 -0.717 0.000 0.748 27 E HN 0.491 nan 8.360 nan 0.000 0.449 28 S N -0.071 115.486 115.700 -0.238 0.000 2.359 28 S HA -0.137 4.333 4.470 0.000 0.000 0.224 28 S C 1.707 176.224 174.600 -0.139 0.000 1.035 28 S CA 1.115 59.223 58.200 -0.153 0.000 1.018 28 S CB -0.690 62.447 63.200 -0.106 0.000 0.876 28 S HN 0.403 nan 8.310 nan 0.000 0.448 29 F N 2.049 121.827 119.950 -0.286 0.000 2.065 29 F HA -0.262 4.265 4.527 0.000 0.000 0.298 29 F C 2.510 178.193 175.800 -0.194 0.000 1.112 29 F CA 1.104 58.955 58.000 -0.249 0.000 1.212 29 F CB -0.781 38.011 39.000 -0.346 0.000 0.975 29 F HN 0.206 nan 8.300 nan 0.000 0.476 30 c N -0.113 118.432 118.600 -0.091 0.000 2.413 30 c HA -0.202 4.368 4.570 0.000 0.000 0.277 30 c C 2.890 176.884 174.090 -0.160 0.000 1.265 30 c CA 1.788 58.087 56.329 -0.050 0.000 1.752 30 c CB -1.746 40.779 42.510 0.026 0.000 1.998 30 c HN 0.711 nan 8.230 nan 0.000 0.489 31 T N -1.309 113.104 114.554 -0.236 0.000 3.035 31 T HA -0.079 4.271 4.350 0.000 0.000 0.268 31 T C 1.414 175.970 174.700 -0.240 0.000 1.109 31 T CA 1.165 63.094 62.100 -0.285 0.000 1.119 31 T CB -0.319 68.376 68.868 -0.289 0.000 0.900 31 T HN 0.610 nan 8.240 nan 0.000 0.503 32 K N -0.187 120.055 120.400 -0.264 0.000 2.361 32 K HA 0.205 4.525 4.320 0.000 0.000 0.194 32 K C 2.319 178.753 176.600 -0.277 0.000 1.032 32 K CA -0.038 56.093 56.287 -0.260 0.000 1.048 32 K CB 0.250 32.588 32.500 -0.269 0.000 0.842 32 K HN 0.236 nan 8.250 nan 0.000 0.526 33 Q N 0.228 119.855 119.800 -0.288 0.000 2.165 33 Q HA 0.018 4.358 4.340 0.000 0.000 0.197 33 Q C 1.106 177.025 176.000 -0.135 0.000 0.952 33 Q CA 0.888 56.598 55.803 -0.155 0.000 0.848 33 Q CB 0.395 29.168 28.738 0.058 0.000 0.931 33 Q HN 0.175 nan 8.270 nan 0.000 0.470 34 V N -1.115 118.679 119.914 -0.200 0.000 2.962 34 V HA 0.506 4.626 4.120 0.000 0.000 0.313 34 V C -0.371 175.570 176.094 -0.254 0.000 1.099 34 V CA -1.433 60.673 62.300 -0.324 0.000 0.971 34 V CB 1.770 33.224 31.823 -0.615 0.000 1.028 34 V HN -0.032 nan 8.190 nan 0.000 0.430 35 N N 2.242 120.800 118.700 -0.235 0.000 2.414 35 N HA 0.297 5.037 4.740 0.000 0.000 0.268 35 N C 1.264 176.668 175.510 -0.176 0.000 1.286 35 N CA 1.547 54.490 53.050 -0.179 0.000 0.896 35 N CB 0.772 39.171 38.487 -0.147 0.000 1.093 35 N HN 1.639 nan 8.380 nan 0.000 0.480 36 G N 1.266 109.962 108.800 -0.174 0.000 2.153 36 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 36 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 36 G C 0.585 175.347 174.900 -0.230 0.000 0.994 36 G CA 0.089 45.090 45.100 -0.165 0.000 0.698 36 G HN 0.836 nan 8.290 nan 0.000 0.521 37 G N -0.858 107.774 108.800 -0.280 0.000 2.483 37 G HA2 0.542 4.502 3.960 0.000 0.000 0.248 37 G HA3 0.542 4.502 3.960 0.000 0.000 0.248 37 G C -0.200 174.446 174.900 -0.423 0.000 1.248 37 G CA 0.050 45.017 45.100 -0.223 0.000 0.838 37 G HN 0.524 nan 8.290 nan 0.000 0.566 38 H N -0.285 118.769 119.070 -0.027 0.000 2.948 38 H HA 0.231 4.787 4.556 0.000 0.000 0.315 38 H C -0.367 174.945 175.328 -0.026 0.000 1.360 38 H CA -0.691 55.320 56.048 -0.062 0.000 1.125 38 H CB 1.255 30.977 29.762 -0.067 0.000 1.844 38 H HN 0.304 nan 8.280 nan 0.000 0.529 39 L N 1.182 122.433 121.223 0.046 0.000 2.483 39 L HA 0.015 4.355 4.340 0.000 0.000 0.276 39 L C 0.952 177.883 176.870 0.101 0.000 1.213 39 L CA -0.106 54.743 54.840 0.015 0.000 0.843 39 L CB 0.491 42.423 42.059 -0.211 0.000 1.107 39 L HN 0.228 nan 8.230 nan 0.000 0.487 40 V N 2.971 122.982 119.914 0.161 0.000 2.720 40 V HA -0.022 4.098 4.120 0.000 0.000 0.307 40 V C 0.390 176.567 176.094 0.140 0.000 1.071 40 V CA 0.142 62.561 62.300 0.198 0.000 1.199 40 V CB 1.222 33.210 31.823 0.275 0.000 0.900 40 V HN 0.868 nan 8.190 nan 0.000 0.494 41 S N 7.142 122.934 115.700 0.153 0.000 2.594 41 S HA 0.547 5.017 4.470 0.000 0.000 0.322 41 S C -0.606 174.112 174.600 0.197 0.000 1.085 41 S CA -0.691 57.576 58.200 0.113 0.000 1.116 41 S CB 0.752 63.997 63.200 0.075 0.000 0.979 41 S HN 0.576 nan 8.310 nan 0.000 0.465 42 I N 3.194 123.875 120.570 0.186 0.000 2.293 42 I HA 0.148 4.319 4.170 0.000 0.000 0.299 42 I C 0.849 177.185 176.117 0.367 0.000 1.153 42 I CA -0.024 61.462 61.300 0.310 0.000 1.302 42 I CB 0.039 38.277 38.000 0.396 0.000 1.460 42 I HN 0.751 nan 8.210 nan 0.000 0.552 43 E N 3.533 123.917 120.200 0.307 0.000 2.463 43 E HA 0.064 4.414 4.350 0.000 0.000 0.193 43 E C 0.105 176.853 176.600 0.246 0.000 1.041 43 E CA -0.118 56.444 56.400 0.271 0.000 0.879 43 E CB 0.405 30.241 29.700 0.226 0.000 0.997 43 E HN 0.705 nan 8.360 nan 0.000 0.478 44 S N -2.010 113.845 115.700 0.257 0.000 2.595 44 S HA 0.157 4.627 4.470 0.000 0.000 0.270 44 S C 0.603 175.320 174.600 0.196 0.000 1.145 44 S CA -0.399 57.925 58.200 0.207 0.000 0.825 44 S CB 1.286 64.608 63.200 0.203 0.000 1.107 44 S HN -0.089 nan 8.310 nan 0.000 0.461 45 S N 1.005 116.798 115.700 0.154 0.000 2.365 45 S HA -0.052 4.419 4.470 0.000 0.000 0.225 45 S C 1.949 176.644 174.600 0.158 0.000 1.039 45 S CA 2.417 60.701 58.200 0.141 0.000 1.033 45 S CB -1.428 61.834 63.200 0.104 0.000 0.887 45 S HN 1.266 nan 8.310 nan 0.000 0.447 46 G N 0.281 109.186 108.800 0.176 0.000 2.408 46 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 46 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 46 G C 1.357 176.305 174.900 0.081 0.000 1.150 46 G CA 0.885 46.099 45.100 0.190 0.000 0.776 46 G HN 0.674 nan 8.290 nan 0.000 0.542 47 E N 0.377 120.674 120.200 0.162 0.000 2.077 47 E HA -0.036 4.314 4.350 0.000 0.000 0.193 47 E C 2.802 179.398 176.600 -0.006 0.000 0.989 47 E CA 0.884 57.310 56.400 0.045 0.000 0.800 47 E CB -0.201 29.687 29.700 0.314 0.000 0.746 47 E HN 0.329 nan 8.360 nan 0.000 0.452 48 A N 1.269 124.140 122.820 0.084 0.000 1.908 48 A HA -0.243 4.077 4.320 0.000 0.000 0.218 48 A C 1.789 179.288 177.584 -0.142 0.000 1.181 48 A CA 2.034 54.084 52.037 0.021 0.000 0.627 48 A CB -0.614 18.472 19.000 0.143 0.000 0.818 48 A HN 0.264 nan 8.150 nan 0.000 0.445 49 D N -1.177 119.244 120.400 0.036 0.000 2.084 49 D HA -0.131 4.509 4.640 0.000 0.000 0.194 49 D C 1.618 177.877 176.300 -0.068 0.000 0.990 49 D CA 1.428 55.487 54.000 0.098 0.000 0.826 49 D CB -0.491 40.397 40.800 0.147 0.000 0.971 49 D HN 0.451 nan 8.370 nan 0.000 0.453 50 F N 1.294 121.045 119.950 -0.332 0.000 2.069 50 F HA -0.217 4.310 4.527 0.000 0.000 0.298 50 F C 2.167 177.734 175.800 -0.390 0.000 1.113 50 F CA 1.145 58.866 58.000 -0.465 0.000 1.214 50 F CB -0.487 37.907 39.000 -1.009 0.000 0.978 50 F HN -0.185 nan 8.300 nan 0.000 0.474 51 V N 0.592 120.190 119.914 -0.526 0.000 2.407 51 V HA -0.222 3.898 4.120 0.000 0.000 0.248 51 V C 2.739 178.587 176.094 -0.410 0.000 1.055 51 V CA 1.881 63.882 62.300 -0.500 0.000 1.049 51 V CB -1.615 30.093 31.823 -0.191 0.000 0.662 51 V HN 0.585 nan 8.190 nan 0.000 0.455 52 G N -1.361 107.241 108.800 -0.331 0.000 2.418 52 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 52 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 52 G C 1.522 176.310 174.900 -0.188 0.000 1.158 52 G CA 0.772 45.742 45.100 -0.216 0.000 0.771 52 G HN 0.512 nan 8.290 nan 0.000 0.545 53 Q N -0.844 118.816 119.800 -0.233 0.000 2.119 53 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 53 Q C 2.463 178.256 176.000 -0.346 0.000 0.972 53 Q CA 0.794 56.467 55.803 -0.217 0.000 0.847 53 Q CB -0.198 28.438 28.738 -0.170 0.000 0.903 53 Q HN 0.409 nan 8.270 nan 0.000 0.433 54 L N 0.557 121.447 121.223 -0.555 0.000 2.046 54 L HA -0.172 4.168 4.340 0.000 0.000 0.208 54 L C 1.855 178.453 176.870 -0.454 0.000 1.077 54 L CA 1.664 56.163 54.840 -0.569 0.000 0.747 54 L CB -0.290 41.288 42.059 -0.801 0.000 0.896 54 L HN 0.219 nan 8.230 nan 0.000 0.432 55 I N -0.510 119.755 120.570 -0.508 0.000 2.252 55 I HA -0.252 3.918 4.170 0.000 0.000 0.245 55 I C 2.533 178.243 176.117 -0.679 0.000 1.102 55 I CA 1.100 62.015 61.300 -0.641 0.000 1.385 55 I CB -0.645 36.807 38.000 -0.913 0.000 1.064 55 I HN 0.329 nan 8.210 nan 0.000 0.414 56 A N 0.129 122.614 122.820 -0.559 0.000 2.084 56 A HA -0.263 4.057 4.320 0.000 0.000 0.221 56 A C 2.211 179.691 177.584 -0.173 0.000 1.161 56 A CA 1.580 53.472 52.037 -0.241 0.000 0.653 56 A CB -0.559 18.443 19.000 0.002 0.000 0.802 56 A HN 0.531 nan 8.150 nan 0.000 0.457 57 Q N -1.038 118.628 119.800 -0.223 0.000 2.172 57 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 57 Q C 1.775 177.671 176.000 -0.173 0.000 0.964 57 Q CA 1.438 57.137 55.803 -0.173 0.000 0.855 57 Q CB -0.026 28.600 28.738 -0.186 0.000 0.918 57 Q HN 0.661 nan 8.270 nan 0.000 0.444 58 K N -0.625 119.638 120.400 -0.228 0.000 2.350 58 K HA 0.142 4.462 4.320 0.000 0.000 0.196 58 K C 0.105 176.596 176.600 -0.181 0.000 1.084 58 K CA 0.066 56.229 56.287 -0.207 0.000 0.967 58 K CB 0.943 33.291 32.500 -0.253 0.000 0.950 58 K HN 0.007 nan 8.250 nan 0.000 0.512 59 I N 2.426 122.863 120.570 -0.221 0.000 2.304 59 I HA 0.115 4.285 4.170 0.000 0.000 0.291 59 I C 0.439 176.555 176.117 -0.002 0.000 1.018 59 I CA 0.039 61.257 61.300 -0.137 0.000 1.260 59 I CB 1.353 39.228 38.000 -0.208 0.000 1.390 59 I HN -0.019 nan 8.210 nan 0.000 0.475 60 K N 2.594 122.999 120.400 0.008 0.000 2.402 60 K HA 0.153 4.473 4.320 0.000 0.000 0.203 60 K C 0.698 177.308 176.600 0.017 0.000 1.077 60 K CA -0.001 56.304 56.287 0.030 0.000 1.051 60 K CB 0.605 33.103 32.500 -0.004 0.000 0.907 60 K HN 0.435 nan 8.250 nan 0.000 0.554 61 S N 0.499 116.205 115.700 0.010 0.000 2.584 61 S HA 0.460 4.930 4.470 0.000 0.000 0.273 61 S C 0.730 175.316 174.600 -0.023 0.000 1.311 61 S CA -0.035 58.162 58.200 -0.005 0.000 1.034 61 S CB 1.107 64.300 63.200 -0.011 0.000 0.939 61 S HN 0.315 nan 8.310 nan 0.000 0.513 62 A N 3.863 126.680 122.820 -0.005 0.000 2.390 62 A HA 0.307 4.628 4.320 0.000 0.000 0.232 62 A C 1.546 179.269 177.584 0.231 0.000 1.233 62 A CA -0.147 51.919 52.037 0.049 0.000 0.907 62 A CB -0.015 19.021 19.000 0.060 0.000 0.967 62 A HN 0.857 nan 8.150 nan 0.000 0.512 63 K N -0.138 120.321 120.400 0.098 0.000 2.366 63 K HA 0.114 4.434 4.320 0.000 0.000 0.198 63 K C 0.178 176.803 176.600 0.042 0.000 1.044 63 K CA 0.711 57.038 56.287 0.067 0.000 0.973 63 K CB -0.203 32.310 32.500 0.022 0.000 0.767 63 K HN 0.695 nan 8.250 nan 0.000 0.475 64 I N -2.845 117.747 120.570 0.035 0.000 3.294 64 I HA 0.326 4.496 4.170 0.000 0.000 0.311 64 I C -0.157 175.965 176.117 0.008 0.000 1.111 64 I CA -1.149 60.102 61.300 -0.082 0.000 0.976 64 I CB 1.307 39.197 38.000 -0.183 0.000 1.260 64 I HN -0.066 nan 8.210 nan 0.000 0.474 65 H N -0.624 118.299 119.070 -0.245 0.000 2.908 65 H HA 0.859 5.415 4.556 0.000 0.000 0.350 65 H C -1.607 173.576 175.328 -0.242 0.000 1.217 65 H CA -1.225 54.691 56.048 -0.221 0.000 1.168 65 H CB 1.552 30.918 29.762 -0.660 0.000 1.891 65 H HN 0.469 nan 8.280 nan 0.000 0.566 66 V N 1.527 121.511 119.914 0.117 0.000 2.409 66 V HA 0.098 4.218 4.120 0.000 0.000 0.291 66 V C -0.552 175.715 176.094 0.288 0.000 1.020 66 V CA -0.757 61.596 62.300 0.089 0.000 0.848 66 V CB 0.792 32.683 31.823 0.113 0.000 0.990 66 V HN 0.675 nan 8.190 nan 0.000 0.430 67 W N 5.651 127.118 121.300 0.278 0.000 2.210 67 W HA 0.494 5.154 4.660 0.000 0.000 0.330 67 W C 0.403 177.041 176.519 0.198 0.000 1.334 67 W CA -0.370 57.151 57.345 0.294 0.000 1.227 67 W CB 0.607 30.170 29.460 0.172 0.000 1.178 67 W HN 0.571 nan 8.180 nan 0.000 0.560 68 I N -0.254 120.622 120.570 0.510 0.000 2.957 68 I HA 0.707 4.877 4.170 0.000 0.000 0.310 68 I C 1.035 177.303 176.117 0.251 0.000 1.063 68 I CA -1.235 60.216 61.300 0.253 0.000 1.033 68 I CB 1.739 39.792 38.000 0.090 0.000 1.230 68 I HN 0.540 nan 8.210 nan 0.000 0.447 69 G N 3.310 112.185 108.800 0.124 0.000 3.094 69 G HA2 0.154 4.114 3.960 0.000 0.000 0.208 69 G HA3 0.154 4.114 3.960 0.000 0.000 0.208 69 G C 0.202 175.271 174.900 0.282 0.000 1.189 69 G CA 0.025 45.228 45.100 0.171 0.000 0.856 69 G HN 0.462 nan 8.290 nan 0.000 0.510 70 L N 0.307 121.645 121.223 0.192 0.000 2.295 70 L HA 0.638 4.978 4.340 0.000 0.000 0.285 70 L C 0.103 176.938 176.870 -0.059 0.000 1.035 70 L CA -0.870 53.983 54.840 0.022 0.000 0.806 70 L CB 1.579 43.529 42.059 -0.181 0.000 1.214 70 L HN 0.110 nan 8.230 nan 0.000 0.426 71 R N 3.114 123.496 120.500 -0.197 0.000 2.707 71 R HA 0.655 4.995 4.340 0.000 0.000 0.272 71 R C -1.443 174.683 176.300 -0.291 0.000 1.011 71 R CA -0.642 55.180 56.100 -0.464 0.000 0.893 71 R CB 2.058 31.745 30.300 -1.022 0.000 1.233 71 R HN 0.646 nan 8.270 nan 0.000 0.464 72 A N 2.729 125.382 122.820 -0.278 0.000 2.309 72 A HA 0.206 4.526 4.320 0.000 0.000 0.290 72 A C 0.344 177.803 177.584 -0.209 0.000 1.206 72 A CA -0.478 51.446 52.037 -0.188 0.000 0.850 72 A CB 1.145 20.050 19.000 -0.158 0.000 1.118 72 A HN 0.760 nan 8.150 nan 0.000 0.523 73 Q N 1.589 121.296 119.800 -0.155 0.000 2.245 73 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 73 Q C -0.096 175.834 176.000 -0.117 0.000 0.955 73 Q CA 0.644 56.364 55.803 -0.138 0.000 0.870 73 Q CB -0.483 28.198 28.738 -0.094 0.000 0.945 73 Q HN 0.868 nan 8.270 nan 0.000 0.461 74 N N 1.544 120.181 118.700 -0.106 0.000 2.356 74 N HA -0.070 4.670 4.740 0.000 0.000 0.252 74 N C 0.680 176.126 175.510 -0.107 0.000 1.241 74 N CA 0.386 53.381 53.050 -0.093 0.000 0.861 74 N CB 0.487 38.922 38.487 -0.087 0.000 1.075 74 N HN 0.034 nan 8.380 nan 0.000 0.461 75 K N 0.711 121.058 120.400 -0.088 0.000 2.305 75 K HA -0.046 4.274 4.320 0.000 0.000 0.199 75 K C 0.352 176.893 176.600 -0.098 0.000 1.047 75 K CA 0.451 56.684 56.287 -0.089 0.000 0.976 75 K CB 0.109 32.570 32.500 -0.065 0.000 0.765 75 K HN 0.677 nan 8.250 nan 0.000 0.474 76 E N 1.235 121.380 120.200 -0.091 0.000 2.409 76 E HA -0.050 4.300 4.350 0.000 0.000 0.257 76 E C 0.246 176.750 176.600 -0.160 0.000 1.150 76 E CA 0.087 56.429 56.400 -0.096 0.000 0.942 76 E CB 0.677 30.338 29.700 -0.064 0.000 0.979 76 E HN -0.229 nan 8.360 nan 0.000 0.447 77 K N -0.226 120.054 120.400 -0.200 0.000 2.217 77 K HA -0.077 4.244 4.320 0.000 0.000 0.202 77 K C 0.655 177.058 176.600 -0.328 0.000 1.051 77 K CA 1.212 57.252 56.287 -0.412 0.000 0.952 77 K CB 0.164 32.282 32.500 -0.636 0.000 0.736 77 K HN 0.615 nan 8.250 nan 0.000 0.453 78 Q N -1.047 118.675 119.800 -0.131 0.000 2.456 78 Q HA 0.376 4.716 4.340 0.000 0.000 0.283 78 Q C -1.098 174.863 176.000 -0.065 0.000 1.084 78 Q CA -0.851 54.909 55.803 -0.071 0.000 0.801 78 Q CB 1.506 30.253 28.738 0.014 0.000 1.434 78 Q HN -0.039 nan 8.270 nan 0.000 0.419 79 C N 0.697 119.963 119.300 -0.056 0.000 2.345 79 C HA 0.526 4.986 4.460 0.000 0.000 0.323 79 C C 0.770 175.739 174.990 -0.036 0.000 1.276 79 C CA -0.162 58.827 59.018 -0.048 0.000 1.543 79 C CB 0.560 28.270 27.740 -0.050 0.000 2.211 79 C HN 1.030 nan 8.230 nan 0.000 0.493 80 S N 0.741 116.423 115.700 -0.029 0.000 3.350 80 S HA -0.242 4.228 4.470 0.000 0.000 0.341 80 S C -0.012 174.576 174.600 -0.021 0.000 1.176 80 S CA 1.506 59.694 58.200 -0.020 0.000 0.972 80 S CB -1.824 61.368 63.200 -0.015 0.000 0.953 80 S HN 0.867 nan 8.310 nan 0.000 0.565 81 I N -2.552 117.997 120.570 -0.035 0.000 2.863 81 I HA 0.943 5.113 4.170 0.000 0.000 0.311 81 I C 0.057 176.136 176.117 -0.064 0.000 1.026 81 I CA -1.129 60.144 61.300 -0.045 0.000 1.077 81 I CB 1.456 39.418 38.000 -0.063 0.000 1.262 81 I HN -0.143 nan 8.210 nan 0.000 0.461 82 E N 1.533 121.701 120.200 -0.053 0.000 2.404 82 E HA 0.486 4.836 4.350 0.000 0.000 0.264 82 E C -1.728 174.839 176.600 -0.054 0.000 0.946 82 E CA -0.451 55.931 56.400 -0.030 0.000 0.806 82 E CB 0.757 30.494 29.700 0.062 0.000 1.334 82 E HN 0.549 nan 8.360 nan 0.000 0.429 83 W N 0.716 122.032 121.300 0.026 0.000 2.093 83 W HA 0.090 4.751 4.660 0.000 0.000 0.352 83 W C 1.591 178.119 176.519 0.015 0.000 1.294 83 W CA 0.359 57.716 57.345 0.020 0.000 1.290 83 W CB 0.557 30.028 29.460 0.017 0.000 1.149 83 W HN 0.605 nan 8.180 nan 0.000 0.606 84 S N -0.506 115.374 115.700 0.300 0.000 2.537 84 S HA -0.242 4.228 4.470 0.000 0.000 0.240 84 S C 0.918 175.599 174.600 0.136 0.000 0.981 84 S CA 1.512 59.812 58.200 0.167 0.000 0.948 84 S CB -0.489 62.794 63.200 0.139 0.000 0.759 84 S HN 0.631 nan 8.310 nan 0.000 0.531 85 D N -0.618 119.881 120.400 0.164 0.000 2.367 85 D HA 0.339 4.979 4.640 0.000 0.000 0.207 85 D C 1.459 177.814 176.300 0.091 0.000 1.034 85 D CA 0.655 54.711 54.000 0.093 0.000 0.861 85 D CB -0.316 40.510 40.800 0.043 0.000 0.943 85 D HN 0.515 nan 8.370 nan 0.000 0.515 86 G N 0.229 109.108 108.800 0.132 0.000 2.307 86 G HA2 -0.236 3.724 3.960 0.000 0.000 0.210 86 G HA3 -0.236 3.724 3.960 0.000 0.000 0.210 86 G C 0.424 175.402 174.900 0.131 0.000 1.005 86 G CA 0.086 45.250 45.100 0.106 0.000 0.634 86 G HN 0.754 nan 8.290 nan 0.000 0.496 87 S N 1.149 116.945 115.700 0.161 0.000 2.568 87 S HA 0.560 5.030 4.470 0.000 0.000 0.282 87 S C 0.771 175.551 174.600 0.300 0.000 1.338 87 S CA 0.636 58.944 58.200 0.180 0.000 1.045 87 S CB 1.519 64.786 63.200 0.113 0.000 0.873 87 S HN 1.936 nan 8.310 nan 0.000 0.516 88 S N 2.058 117.892 115.700 0.223 0.000 2.624 88 S HA 0.444 4.914 4.470 0.000 0.000 0.263 88 S C -0.008 174.777 174.600 0.308 0.000 1.287 88 S CA -1.010 57.311 58.200 0.201 0.000 0.990 88 S CB -0.168 63.103 63.200 0.118 0.000 0.950 88 S HN 0.665 nan 8.310 nan 0.000 0.561 89 I N 2.785 123.466 120.570 0.185 0.000 2.294 89 I HA 0.118 4.288 4.170 0.000 0.000 0.295 89 I C 1.133 177.376 176.117 0.209 0.000 1.098 89 I CA -0.274 61.158 61.300 0.221 0.000 1.277 89 I CB 0.550 38.541 38.000 -0.014 0.000 1.434 89 I HN 0.884 nan 8.210 nan 0.000 0.498 90 S N 5.229 121.096 115.700 0.277 0.000 2.517 90 S HA 0.020 4.490 4.470 0.000 0.000 0.228 90 S C 0.382 175.126 174.600 0.240 0.000 1.060 90 S CA 0.029 58.353 58.200 0.206 0.000 0.937 90 S CB -0.172 63.134 63.200 0.176 0.000 0.840 90 S HN 0.510 nan 8.310 nan 0.000 0.546 91 Y N 2.601 122.998 120.300 0.162 0.000 2.301 91 Y HA 0.606 5.156 4.550 0.000 0.000 0.325 91 Y C -0.190 175.805 175.900 0.159 0.000 1.203 91 Y CA -0.607 57.573 58.100 0.134 0.000 1.255 91 Y CB 0.752 39.273 38.460 0.103 0.000 1.232 91 Y HN 0.223 nan 8.280 nan 0.000 0.501 92 E N 3.161 122.985 120.200 -0.628 0.000 2.366 92 E HA 0.188 4.538 4.350 0.000 0.000 0.278 92 E C -1.497 174.680 176.600 -0.704 0.000 0.923 92 E CA -0.821 55.287 56.400 -0.487 0.000 0.761 92 E CB 1.655 31.317 29.700 -0.064 0.000 1.231 92 E HN 0.535 nan 8.360 nan 0.000 0.443 93 N N 2.109 120.506 118.700 -0.505 0.000 2.595 93 N HA 0.138 4.878 4.740 0.000 0.000 0.291 93 N C -1.840 173.578 175.510 -0.153 0.000 1.706 93 N CA -0.340 52.528 53.050 -0.304 0.000 0.867 93 N CB 0.303 38.638 38.487 -0.253 0.000 1.414 93 N HN 0.399 nan 8.380 nan 0.000 0.492 94 W N 0.966 122.194 121.300 -0.121 0.000 2.181 94 W HA 0.334 4.994 4.660 0.000 0.000 0.335 94 W C 0.813 177.285 176.519 -0.078 0.000 1.310 94 W CA -0.266 57.027 57.345 -0.087 0.000 1.226 94 W CB 0.626 30.033 29.460 -0.088 0.000 1.155 94 W HN 0.030 nan 8.180 nan 0.000 0.565 95 I N 4.054 124.782 120.570 0.264 0.000 2.416 95 I HA -0.056 4.114 4.170 0.000 0.000 0.288 95 I C 1.381 177.532 176.117 0.057 0.000 1.051 95 I CA -0.360 61.002 61.300 0.104 0.000 1.375 95 I CB 1.269 39.308 38.000 0.064 0.000 1.407 95 I HN 0.527 nan 8.210 nan 0.000 0.516 96 E N 4.174 124.350 120.200 -0.040 0.000 2.114 96 E HA -0.243 4.107 4.350 0.000 0.000 0.199 96 E C 1.496 177.826 176.600 -0.450 0.000 1.008 96 E CA 1.716 58.026 56.400 -0.150 0.000 0.810 96 E CB 0.056 29.694 29.700 -0.103 0.000 0.739 96 E HN 0.595 nan 8.360 nan 0.000 0.456 97 E N 0.478 120.338 120.200 -0.566 0.000 2.516 97 E HA -0.073 4.277 4.350 0.000 0.000 0.199 97 E C 1.295 177.689 176.600 -0.344 0.000 1.069 97 E CA 0.309 56.183 56.400 -0.876 0.000 0.876 97 E CB 0.088 29.478 29.700 -0.516 0.000 0.843 97 E HN 0.176 nan 8.360 nan 0.000 0.530 98 E N -0.138 119.984 120.200 -0.129 0.000 2.479 98 E HA 0.070 4.420 4.350 0.000 0.000 0.193 98 E C 0.021 176.589 176.600 -0.055 0.000 1.049 98 E CA 0.098 56.527 56.400 0.048 0.000 0.870 98 E CB 0.492 30.360 29.700 0.280 0.000 0.944 98 E HN -0.062 nan 8.360 nan 0.000 0.492 99 S N 1.224 116.805 115.700 -0.200 0.000 2.411 99 S HA 0.211 4.681 4.470 0.000 0.000 0.294 99 S C -0.173 174.406 174.600 -0.034 0.000 1.115 99 S CA -0.451 57.565 58.200 -0.308 0.000 1.071 99 S CB 0.048 63.020 63.200 -0.379 0.000 0.967 99 S HN -0.061 nan 8.310 nan 0.000 0.488 100 K N 4.453 124.823 120.400 -0.050 0.000 2.459 100 K HA 0.266 4.586 4.320 0.000 0.000 0.218 100 K C 0.289 176.867 176.600 -0.037 0.000 1.067 100 K CA -0.289 56.019 56.287 0.035 0.000 1.045 100 K CB 0.800 33.310 32.500 0.016 0.000 1.623 100 K HN 0.455 nan 8.250 nan 0.000 0.509 101 K N 0.303 120.658 120.400 -0.074 0.000 2.387 101 K HA 0.147 4.467 4.320 0.000 0.000 0.198 101 K C -0.130 176.325 176.600 -0.242 0.000 1.022 101 K CA -0.048 56.143 56.287 -0.159 0.000 1.128 101 K CB 0.366 32.744 32.500 -0.203 0.000 0.853 101 K HN 0.358 nan 8.250 nan 0.000 0.523 102 c N 1.379 119.872 118.600 -0.178 0.000 2.417 102 c HA 0.510 5.080 4.570 0.000 0.000 0.324 102 c C -0.097 174.095 174.090 0.170 0.000 1.240 102 c CA -1.106 55.058 56.329 -0.275 0.000 1.632 102 c CB 0.628 42.785 42.510 -0.588 0.000 2.241 102 c HN 0.269 nan 8.230 nan 0.000 0.499 103 L N 2.636 123.987 121.223 0.214 0.000 2.344 103 L HA 0.881 5.221 4.340 0.000 0.000 0.272 103 L C 0.583 177.807 176.870 0.590 0.000 1.035 103 L CA 0.044 55.078 54.840 0.322 0.000 0.807 103 L CB 1.325 43.447 42.059 0.106 0.000 1.237 103 L HN 0.871 nan 8.230 nan 0.000 0.442 104 G N 0.445 109.580 108.800 0.558 0.000 2.684 104 G HA2 0.627 4.587 3.960 0.000 0.000 0.290 104 G HA3 0.627 4.587 3.960 0.000 0.000 0.290 104 G C -1.385 173.827 174.900 0.520 0.000 1.425 104 G CA -0.505 44.932 45.100 0.563 0.000 0.822 104 G HN 0.502 nan 8.290 nan 0.000 0.482 105 V N -1.845 118.351 119.914 0.470 0.000 2.815 105 V HA 0.780 4.900 4.120 0.000 0.000 0.314 105 V C -0.426 175.951 176.094 0.473 0.000 1.064 105 V CA -0.947 61.633 62.300 0.468 0.000 0.952 105 V CB 1.770 33.866 31.823 0.455 0.000 1.020 105 V HN 0.989 nan 8.190 nan 0.000 0.439 106 H N 2.266 121.437 119.070 0.169 0.000 2.679 106 H HA 0.479 5.035 4.556 0.000 0.000 0.367 106 H C 0.605 175.548 175.328 -0.642 0.000 1.162 106 H CA -0.497 55.507 56.048 -0.073 0.000 1.181 106 H CB 2.722 32.522 29.762 0.063 0.000 1.693 106 H HN 0.840 nan 8.280 nan 0.000 0.538 107 I N 1.796 121.447 120.570 -1.532 0.000 2.423 107 I HA -0.192 3.978 4.170 0.000 0.000 0.254 107 I C 1.327 177.042 176.117 -0.670 0.000 1.151 107 I CA 1.117 61.528 61.300 -1.482 0.000 1.421 107 I CB 0.091 37.549 38.000 -0.904 0.000 1.079 107 I HN 0.565 nan 8.210 nan 0.000 0.431 108 E N 0.105 120.103 120.200 -0.338 0.000 2.478 108 E HA -0.120 4.230 4.350 0.000 0.000 0.198 108 E C 1.684 178.266 176.600 -0.031 0.000 1.046 108 E CA 1.329 57.705 56.400 -0.040 0.000 0.870 108 E CB -0.149 29.656 29.700 0.176 0.000 0.818 108 E HN 0.627 nan 8.360 nan 0.000 0.527 109 T N -4.204 110.315 114.554 -0.059 0.000 3.132 109 T HA 0.369 4.719 4.350 0.000 0.000 0.274 109 T C 1.237 175.955 174.700 0.031 0.000 1.011 109 T CA 0.343 62.448 62.100 0.008 0.000 0.899 109 T CB 0.560 69.478 68.868 0.083 0.000 1.089 109 T HN 0.108 nan 8.240 nan 0.000 0.543 110 G N 1.604 110.350 108.800 -0.089 0.000 2.176 110 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 110 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 110 G C 0.341 175.403 174.900 0.269 0.000 1.024 110 G CA -0.228 44.907 45.100 0.058 0.000 0.755 110 G HN 0.785 nan 8.290 nan 0.000 0.507 111 F N -2.819 117.212 119.950 0.136 0.000 3.080 111 F HA -0.226 4.301 4.527 0.000 0.000 0.292 111 F C 1.246 177.097 175.800 0.085 0.000 0.891 111 F CA 1.538 59.596 58.000 0.097 0.000 1.086 111 F CB -2.103 36.895 39.000 -0.004 0.000 1.095 111 F HN 0.489 nan 8.300 nan 0.000 0.633 112 H N -1.227 117.973 119.070 0.217 0.000 2.367 112 H HA 0.229 4.785 4.556 0.000 0.000 0.304 112 H C 0.919 176.382 175.328 0.225 0.000 1.023 112 H CA 0.565 56.734 56.048 0.202 0.000 1.342 112 H CB 0.226 30.046 29.762 0.096 0.000 1.486 112 H HN -0.142 nan 8.280 nan 0.000 0.596 113 K N 1.635 122.205 120.400 0.283 0.000 2.416 113 K HA -0.034 4.287 4.320 0.000 0.000 0.283 113 K C -0.879 175.942 176.600 0.369 0.000 1.037 113 K CA -0.056 56.339 56.287 0.180 0.000 0.995 113 K CB 0.171 32.731 32.500 0.099 0.000 0.938 113 K HN 0.282 nan 8.250 nan 0.000 0.475 114 W N 3.273 124.638 121.300 0.108 0.000 2.419 114 W HA 0.173 4.833 4.660 0.000 0.000 0.312 114 W C 0.504 177.038 176.519 0.025 0.000 1.323 114 W CA -0.518 56.891 57.345 0.107 0.000 1.293 114 W CB -0.502 29.018 29.460 0.101 0.000 1.324 114 W HN 0.441 nan 8.180 nan 0.000 0.512 115 E N 1.760 122.070 120.200 0.182 0.000 2.212 115 E HA 0.238 4.589 4.350 0.000 0.000 0.270 115 E C -0.652 175.690 176.600 -0.429 0.000 0.956 115 E CA -1.135 55.155 56.400 -0.182 0.000 0.825 115 E CB 1.324 30.819 29.700 -0.343 0.000 1.167 115 E HN 0.177 nan 8.360 nan 0.000 0.400 116 N N 1.328 119.716 118.700 -0.519 0.000 2.444 116 N HA 0.323 5.064 4.740 0.000 0.000 0.271 116 N C -1.467 173.671 175.510 -0.620 0.000 1.069 116 N CA 0.111 52.929 53.050 -0.385 0.000 0.965 116 N CB 0.404 38.775 38.487 -0.194 0.000 1.092 116 N HN 0.230 nan 8.380 nan 0.000 0.476 117 F N 0.887 120.876 119.950 0.065 0.000 2.588 117 F HA 0.276 4.803 4.527 0.000 0.000 0.314 117 F C -0.232 175.730 175.800 0.270 0.000 1.069 117 F CA -1.136 56.928 58.000 0.107 0.000 0.931 117 F CB 0.725 39.657 39.000 -0.114 0.000 1.260 117 F HN 0.315 nan 8.300 nan 0.000 0.465 118 Y N 1.399 121.921 120.300 0.370 0.000 2.632 118 Y HA 0.087 4.637 4.550 0.000 0.000 0.329 118 Y C 1.001 177.137 175.900 0.393 0.000 1.174 118 Y CA -0.867 57.383 58.100 0.250 0.000 1.469 118 Y CB 0.537 39.115 38.460 0.196 0.000 1.242 118 Y HN 0.739 nan 8.280 nan 0.000 0.540 119 c N 3.823 122.288 118.600 -0.225 0.000 2.419 119 c HA -0.121 4.449 4.570 0.000 0.000 0.281 119 c C 1.671 175.557 174.090 -0.339 0.000 1.336 119 c CA 0.867 57.000 56.329 -0.326 0.000 1.770 119 c CB -0.697 41.551 42.510 -0.436 0.000 1.929 119 c HN 0.801 nan 8.230 nan 0.000 0.509 120 E N 1.110 120.814 120.200 -0.827 0.000 2.403 120 E HA 0.075 4.425 4.350 0.000 0.000 0.187 120 E C 0.452 177.012 176.600 -0.066 0.000 1.073 120 E CA 0.236 56.378 56.400 -0.429 0.000 0.888 120 E CB -0.310 29.132 29.700 -0.430 0.000 1.035 120 E HN 0.742 nan 8.360 nan 0.000 0.471 121 Q N 0.482 120.376 119.800 0.157 0.000 2.260 121 Q HA 0.292 4.632 4.340 0.000 0.000 0.238 121 Q C -0.069 176.101 176.000 0.283 0.000 0.948 121 Q CA -0.197 55.754 55.803 0.247 0.000 0.895 121 Q CB 1.053 29.951 28.738 0.266 0.000 1.218 121 Q HN 0.058 nan 8.270 nan 0.000 0.470 122 Q N 1.408 121.280 119.800 0.120 0.000 2.325 122 Q HA 0.342 4.682 4.340 0.000 0.000 0.262 122 Q C -1.417 174.535 176.000 -0.081 0.000 0.968 122 Q CA -0.166 55.697 55.803 0.101 0.000 0.877 122 Q CB 1.464 30.233 28.738 0.052 0.000 1.253 122 Q HN 0.504 nan 8.270 nan 0.000 0.448 123 D N 2.178 122.504 120.400 -0.122 0.000 2.596 123 D HA 0.374 5.014 4.640 0.000 0.000 0.262 123 D C -2.698 173.544 176.300 -0.098 0.000 1.210 123 D CA -1.454 52.304 54.000 -0.404 0.000 0.873 123 D CB 2.050 42.108 40.800 -1.238 0.000 1.408 123 D HN 0.143 nan 8.370 nan 0.000 0.441 124 P HA 0.338 nan 4.420 nan 0.000 0.271 124 P C -1.051 176.377 177.300 0.213 0.000 1.244 124 P CA -0.129 62.973 63.100 0.004 0.000 0.793 124 P CB 0.402 32.022 31.700 -0.132 0.000 0.984 125 F N -2.913 117.068 119.950 0.052 0.000 2.779 125 F HA 0.740 5.267 4.527 0.000 0.000 0.316 125 F C -1.856 174.031 175.800 0.145 0.000 1.164 125 F CA -1.326 56.750 58.000 0.128 0.000 0.924 125 F CB 0.537 39.620 39.000 0.138 0.000 1.348 125 F HN -0.050 nan 8.300 nan 0.000 0.467 126 V N 0.937 121.046 119.914 0.326 0.000 2.577 126 V HA 0.511 4.632 4.120 0.000 0.000 0.303 126 V C -0.735 175.571 176.094 0.353 0.000 1.042 126 V CA -0.770 61.668 62.300 0.229 0.000 0.872 126 V CB 1.422 33.328 31.823 0.139 0.000 0.998 126 V HN 1.098 nan 8.190 nan 0.000 0.423 127 c N 3.549 122.391 118.600 0.403 0.000 2.366 127 c HA 0.778 5.348 4.570 0.000 0.000 0.345 127 c C 0.124 174.451 174.090 0.395 0.000 1.209 127 c CA -0.498 56.086 56.329 0.424 0.000 2.050 127 c CB 0.986 43.860 42.510 0.605 0.000 2.359 127 c HN 0.986 nan 8.230 nan 0.000 0.527 128 E N 0.711 121.068 120.200 0.260 0.000 2.340 128 E HA 0.718 5.068 4.350 0.000 0.000 0.273 128 E C -1.132 175.441 176.600 -0.045 0.000 0.891 128 E CA -0.285 56.124 56.400 0.015 0.000 0.757 128 E CB 2.045 31.662 29.700 -0.137 0.000 1.231 128 E HN 0.902 nan 8.360 nan 0.000 0.439 129 A N 0.000 122.711 122.820 -0.181 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 51.914 52.037 -0.204 0.000 0.836 129 A CB 0.000 18.863 19.000 -0.228 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486