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 1q86_1_1 DATA FIRST_RESID 10 DATA SEQUENCE RTGRFGPRYG LKIRVRVADV EIKHKKKHKC PVCGFKKLKR AGTGIWMCGH DATA SEQUENCE CGYKIAGGCY QPETVAGKAV MKA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.200 176.300 -0.167 0.000 0.000 10 R CA 0.000 56.053 56.100 -0.078 0.000 0.000 10 R CB 0.000 30.278 30.300 -0.037 0.000 0.000 11 T N 0.176 114.643 114.554 -0.146 0.000 3.077 11 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 11 T C 1.552 176.167 174.700 -0.141 0.000 1.146 11 T CA 1.594 63.574 62.100 -0.201 0.000 1.091 11 T CB -0.864 68.022 68.868 0.030 0.000 0.892 11 T HN 0.573 nan 8.240 nan 0.000 0.533 12 G N 2.110 110.858 108.800 -0.086 0.000 2.485 12 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 12 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 12 G C 1.560 176.443 174.900 -0.029 0.000 1.115 12 G CA 0.872 45.954 45.100 -0.030 0.000 0.751 12 G HN 0.656 nan 8.290 nan 0.000 0.567 13 R N -0.546 119.881 120.500 -0.122 0.000 2.193 13 R HA 0.076 4.416 4.340 -0.000 0.000 0.229 13 R C 1.736 178.106 176.300 0.117 0.000 1.110 13 R CA 0.966 57.027 56.100 -0.064 0.000 0.988 13 R CB -0.710 29.498 30.300 -0.153 0.000 0.871 13 R HN 0.411 nan 8.270 nan 0.000 0.458 14 F N 2.062 122.067 119.950 0.092 0.000 2.816 14 F HA 0.140 4.667 4.527 0.000 0.000 0.302 14 F C 1.818 177.614 175.800 -0.007 0.000 1.178 14 F CA -0.161 57.916 58.000 0.130 0.000 1.421 14 F CB -0.035 39.123 39.000 0.264 0.000 1.114 14 F HN 0.380 nan 8.300 nan 0.000 0.573 15 G N 2.430 111.325 108.800 0.158 0.000 2.602 15 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.306 15 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.306 15 G C -1.739 173.175 174.900 0.024 0.000 1.301 15 G CA 0.101 45.234 45.100 0.055 0.000 0.974 15 G HN 0.239 nan 8.290 nan 0.000 0.547 16 P HA 0.262 nan 4.420 nan 0.000 0.254 16 P C 0.325 177.547 177.300 -0.130 0.000 1.620 16 P CA -0.094 62.976 63.100 -0.051 0.000 1.050 16 P CB 0.183 31.858 31.700 -0.042 0.000 1.539 17 R N -0.853 119.488 120.500 -0.265 0.000 2.596 17 R HA 0.382 4.722 4.340 -0.000 0.000 0.267 17 R C 0.416 176.392 176.300 -0.540 0.000 1.026 17 R CA -0.559 55.187 56.100 -0.589 0.000 1.087 17 R CB 0.274 29.882 30.300 -1.154 0.000 1.132 17 R HN 0.028 nan 8.270 nan 0.000 0.531 18 Y N -1.267 118.972 120.300 -0.102 0.000 4.543 18 Y HA -0.335 4.215 4.550 -0.000 0.000 0.303 18 Y C 0.894 176.754 175.900 -0.068 0.000 1.054 18 Y CA 0.687 58.710 58.100 -0.129 0.000 1.902 18 Y CB -1.690 36.612 38.460 -0.264 0.000 1.052 18 Y HN 1.056 nan 8.280 nan 0.000 0.448 19 G N -0.168 108.673 108.800 0.068 0.000 2.746 19 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.685 19 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.685 19 G C 0.299 175.240 174.900 0.068 0.000 1.350 19 G CA -0.410 44.721 45.100 0.051 0.000 0.837 19 G HN 0.328 nan 8.290 nan 0.000 0.564 20 L N 0.500 121.752 121.223 0.047 0.000 1.915 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.225 20 L C 3.138 180.038 176.870 0.050 0.000 1.084 20 L CA 2.539 57.407 54.840 0.047 0.000 0.788 20 L CB -0.683 41.394 42.059 0.031 0.000 0.892 20 L HN 0.835 nan 8.230 nan 0.000 0.434 21 K N -0.020 120.400 120.400 0.034 0.000 2.030 21 K HA -0.281 4.039 4.320 -0.000 0.000 0.222 21 K C 1.931 178.550 176.600 0.032 0.000 1.056 21 K CA 2.177 58.480 56.287 0.026 0.000 0.957 21 K CB -0.553 31.956 32.500 0.014 0.000 0.727 21 K HN 0.242 nan 8.250 nan 0.000 0.452 22 I N 1.018 121.607 120.570 0.032 0.000 2.068 22 I HA -0.400 3.770 4.170 -0.000 0.000 0.238 22 I C 2.662 178.824 176.117 0.076 0.000 1.046 22 I CA 2.016 63.331 61.300 0.024 0.000 1.306 22 I CB -0.490 37.509 38.000 -0.002 0.000 1.023 22 I HN 0.323 nan 8.210 nan 0.000 0.399 23 R N 0.449 121.038 120.500 0.148 0.000 2.148 23 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 23 R C 2.040 178.427 176.300 0.144 0.000 1.103 23 R CA 1.072 57.323 56.100 0.252 0.000 0.983 23 R CB -0.985 29.555 30.300 0.399 0.000 0.874 23 R HN 0.180 nan 8.270 nan 0.000 0.451 24 V N 1.900 121.868 119.914 0.090 0.000 2.343 24 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 24 V C 2.476 178.591 176.094 0.034 0.000 1.051 24 V CA 1.932 64.265 62.300 0.054 0.000 1.036 24 V CB -0.489 31.358 31.823 0.038 0.000 0.654 24 V HN 0.371 nan 8.190 nan 0.000 0.451 25 R N -0.750 119.765 120.500 0.025 0.000 2.148 25 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 25 R C 2.111 178.396 176.300 -0.025 0.000 1.103 25 R CA 1.070 57.166 56.100 -0.007 0.000 0.983 25 R CB -0.365 29.922 30.300 -0.022 0.000 0.874 25 R HN 0.414 nan 8.270 nan 0.000 0.451 26 V N 0.789 120.712 119.914 0.016 0.000 2.379 26 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 26 V C 2.418 178.503 176.094 -0.014 0.000 1.044 26 V CA 1.909 64.214 62.300 0.007 0.000 1.036 26 V CB -0.541 31.368 31.823 0.143 0.000 0.664 26 V HN 0.361 nan 8.190 nan 0.000 0.453 27 A N 0.071 122.896 122.820 0.008 0.000 1.855 27 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 27 A C 1.984 179.576 177.584 0.013 0.000 1.191 27 A CA 2.025 54.064 52.037 0.003 0.000 0.613 27 A CB -0.727 18.280 19.000 0.011 0.000 0.829 27 A HN 0.509 nan 8.150 nan 0.000 0.442 28 D N -0.135 120.271 120.400 0.010 0.000 2.103 28 D HA -0.145 4.495 4.640 -0.000 0.000 0.190 28 D C 2.086 178.398 176.300 0.020 0.000 0.997 28 D CA 1.770 55.779 54.000 0.016 0.000 0.833 28 D CB -0.666 40.138 40.800 0.007 0.000 0.961 28 D HN 0.185 nan 8.370 nan 0.000 0.447 29 V N 1.116 121.014 119.914 -0.027 0.000 2.287 29 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 29 V C 2.199 178.313 176.094 0.033 0.000 1.053 29 V CA 1.801 64.064 62.300 -0.062 0.000 1.027 29 V CB -0.520 31.135 31.823 -0.280 0.000 0.646 29 V HN 0.256 nan 8.190 nan 0.000 0.447 30 E N -0.477 119.741 120.200 0.031 0.000 2.208 30 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 30 E C 2.141 178.865 176.600 0.208 0.000 0.988 30 E CA 1.062 57.561 56.400 0.165 0.000 0.828 30 E CB -0.078 29.677 29.700 0.091 0.000 0.763 30 E HN 0.635 nan 8.360 nan 0.000 0.478 31 I N 1.276 121.921 120.570 0.125 0.000 2.202 31 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 31 I C 2.280 178.485 176.117 0.146 0.000 1.091 31 I CA 1.246 62.609 61.300 0.104 0.000 1.368 31 I CB 0.110 38.146 38.000 0.059 0.000 1.058 31 I HN -0.050 nan 8.210 nan 0.000 0.410 32 K N -0.388 120.115 120.400 0.172 0.000 2.057 32 K HA -0.292 4.028 4.320 -0.000 0.000 0.207 32 K C 2.186 179.015 176.600 0.381 0.000 1.049 32 K CA 1.808 58.228 56.287 0.222 0.000 0.931 32 K CB -0.452 32.164 32.500 0.194 0.000 0.714 32 K HN 0.395 nan 8.250 nan 0.000 0.440 33 H N 1.473 120.713 119.070 0.283 0.000 2.321 33 H HA -0.122 4.434 4.556 0.000 0.000 0.295 33 H C 0.988 176.594 175.328 0.462 0.000 1.102 33 H CA 1.996 58.288 56.048 0.406 0.000 1.266 33 H CB 0.143 30.083 29.762 0.295 0.000 1.363 33 H HN 0.045 nan 8.280 nan 0.000 0.492 34 K N 0.410 120.957 120.400 0.244 0.000 2.417 34 K HA 0.098 4.418 4.320 -0.000 0.000 0.196 34 K C 0.428 177.028 176.600 0.001 0.000 1.023 34 K CA -0.157 56.183 56.287 0.089 0.000 1.122 34 K CB 0.640 33.173 32.500 0.055 0.000 0.850 34 K HN 0.209 nan 8.250 nan 0.000 0.521 35 K N 1.585 121.948 120.400 -0.061 0.000 2.234 35 K HA 0.067 4.387 4.320 -0.000 0.000 0.251 35 K C -0.074 176.150 176.600 -0.627 0.000 1.011 35 K CA 0.219 56.330 56.287 -0.293 0.000 0.889 35 K CB 0.430 32.788 32.500 -0.238 0.000 1.011 35 K HN -0.059 nan 8.250 nan 0.000 0.505 36 K N 2.159 122.312 120.400 -0.413 0.000 2.322 36 K HA 0.105 4.425 4.320 -0.000 0.000 0.283 36 K C -0.433 175.906 176.600 -0.436 0.000 1.042 36 K CA -0.143 55.956 56.287 -0.314 0.000 0.958 36 K CB 0.473 32.883 32.500 -0.150 0.000 0.984 36 K HN 0.430 nan 8.250 nan 0.000 0.473 37 H N 2.024 121.098 119.070 0.007 0.000 2.495 37 H HA 0.206 4.762 4.556 0.000 0.000 0.348 37 H C -0.541 174.778 175.328 -0.014 0.000 1.113 37 H CA -0.831 55.197 56.048 -0.033 0.000 1.195 37 H CB 1.491 31.200 29.762 -0.088 0.000 1.521 37 H HN 0.310 nan 8.280 nan 0.000 0.509 38 K N 1.539 121.994 120.400 0.092 0.000 2.338 38 K HA 0.128 4.448 4.320 -0.000 0.000 0.290 38 K C 0.247 176.891 176.600 0.074 0.000 1.069 38 K CA -0.241 56.077 56.287 0.052 0.000 0.941 38 K CB 0.487 32.993 32.500 0.011 0.000 1.023 38 K HN 0.431 nan 8.250 nan 0.000 0.477 39 C N 5.501 124.870 119.300 0.116 0.000 2.538 39 C HA 0.042 4.502 4.460 -0.000 0.000 0.408 39 C C -0.910 174.142 174.990 0.102 0.000 1.421 39 C CA -1.319 57.788 59.018 0.149 0.000 1.642 39 C CB -0.050 27.806 27.740 0.194 0.000 2.553 39 C HN 0.740 nan 8.230 nan 0.000 0.604 40 P HA -0.080 nan 4.420 nan 0.000 0.215 40 P C 1.769 179.033 177.300 -0.060 0.000 1.157 40 P CA 1.009 64.145 63.100 0.060 0.000 0.859 40 P CB 0.032 31.831 31.700 0.166 0.000 0.786 41 V N 0.444 120.217 119.914 -0.235 0.000 2.216 41 V HA -0.246 3.874 4.120 -0.000 0.000 0.242 41 V C 2.144 178.166 176.094 -0.120 0.000 1.042 41 V CA 2.154 64.242 62.300 -0.352 0.000 0.991 41 V CB -1.141 30.283 31.823 -0.665 0.000 0.633 41 V HN 0.291 nan 8.190 nan 0.000 0.449 42 C N -0.053 119.232 119.300 -0.026 0.000 2.186 42 C HA 0.639 5.099 4.460 -0.000 0.000 0.297 42 C C 1.832 176.877 174.990 0.092 0.000 2.822 42 C CA 0.165 59.223 59.018 0.067 0.000 1.799 42 C CB 0.143 27.981 27.740 0.164 0.000 2.015 42 C HN 0.603 nan 8.230 nan 0.000 0.418 43 G N -1.420 107.478 108.800 0.163 0.000 3.528 43 G HA2 0.338 4.298 3.960 -0.000 0.000 0.266 43 G HA3 0.338 4.298 3.960 -0.000 0.000 0.266 43 G C -0.156 174.808 174.900 0.108 0.000 1.004 43 G CA -0.004 45.161 45.100 0.109 0.000 0.853 43 G HN 0.500 nan 8.290 nan 0.000 0.501 44 F N 1.731 121.664 119.950 -0.030 0.000 2.429 44 F HA 0.326 4.853 4.527 -0.000 0.000 0.348 44 F C 1.125 176.912 175.800 -0.022 0.000 1.109 44 F CA -0.166 57.793 58.000 -0.069 0.000 1.232 44 F CB 1.185 40.068 39.000 -0.194 0.000 1.157 44 F HN -0.177 nan 8.300 nan 0.000 0.564 45 K N 4.486 124.845 120.400 -0.069 0.000 2.480 45 K HA 0.111 4.431 4.320 -0.000 0.000 0.241 45 K C -0.298 176.343 176.600 0.069 0.000 1.261 45 K CA 0.209 56.483 56.287 -0.020 0.000 1.193 45 K CB -0.105 32.327 32.500 -0.114 0.000 1.598 45 K HN 0.501 nan 8.250 nan 0.000 0.278 46 K N 1.902 122.396 120.400 0.156 0.000 3.278 46 K HA 0.244 4.564 4.320 -0.000 0.000 0.200 46 K C -0.736 175.979 176.600 0.192 0.000 1.107 46 K CA -0.195 56.197 56.287 0.175 0.000 0.923 46 K CB 0.703 33.339 32.500 0.226 0.000 0.787 46 K HN 0.164 nan 8.250 nan 0.000 0.481 47 L N 1.526 122.871 121.223 0.204 0.000 2.307 47 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 47 L C -0.273 176.803 176.870 0.344 0.000 1.023 47 L CA -0.559 54.444 54.840 0.271 0.000 0.810 47 L CB 1.240 43.460 42.059 0.268 0.000 1.231 47 L HN 0.042 nan 8.230 nan 0.000 0.423 48 K N 3.375 123.977 120.400 0.338 0.000 2.468 48 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 48 K C -0.814 175.910 176.600 0.207 0.000 0.932 48 K CA -1.007 55.456 56.287 0.293 0.000 0.794 48 K CB 2.895 35.474 32.500 0.133 0.000 1.241 48 K HN 0.461 nan 8.250 nan 0.000 0.428 49 R N 1.420 121.899 120.500 -0.035 0.000 2.484 49 R HA 0.026 4.366 4.340 -0.000 0.000 0.293 49 R C 0.348 176.424 176.300 -0.372 0.000 1.023 49 R CA 0.449 56.138 56.100 -0.684 0.000 1.037 49 R CB 0.752 30.427 30.300 -1.042 0.000 0.951 49 R HN 0.886 nan 8.270 nan 0.000 0.418 50 A N 3.446 126.048 122.820 -0.364 0.000 2.044 50 A HA 0.277 4.597 4.320 -0.000 0.000 0.213 50 A C 0.757 178.215 177.584 -0.210 0.000 1.169 50 A CA 1.035 52.949 52.037 -0.205 0.000 0.724 50 A CB 0.415 19.330 19.000 -0.141 0.000 0.840 50 A HN 0.836 nan 8.150 nan 0.000 0.463 51 G N -2.192 106.426 108.800 -0.303 0.000 2.340 51 G HA2 0.378 4.338 3.960 -0.000 0.000 0.299 51 G HA3 0.378 4.338 3.960 -0.000 0.000 0.299 51 G C -0.866 173.859 174.900 -0.291 0.000 1.291 51 G CA -0.026 44.939 45.100 -0.226 0.000 0.841 51 G HN 0.056 nan 8.290 nan 0.000 0.500 52 T N 1.342 115.771 114.554 -0.208 0.000 2.708 52 T HA 0.368 4.718 4.350 -0.000 0.000 0.271 52 T C 1.642 176.203 174.700 -0.232 0.000 0.985 52 T CA 2.232 64.192 62.100 -0.233 0.000 1.229 52 T CB -0.188 68.581 68.868 -0.165 0.000 0.934 52 T HN 2.308 nan 8.240 nan 0.000 0.522 53 G N 3.712 112.347 108.800 -0.275 0.000 2.184 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 53 G C 0.171 174.987 174.900 -0.140 0.000 0.975 53 G CA -0.209 44.820 45.100 -0.119 0.000 0.642 53 G HN 0.712 nan 8.290 nan 0.000 0.536 54 I N -0.193 120.152 120.570 -0.375 0.000 2.354 54 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 54 I C -0.089 175.716 176.117 -0.519 0.000 0.989 54 I CA -0.951 60.178 61.300 -0.285 0.000 1.188 54 I CB 0.902 38.782 38.000 -0.199 0.000 1.342 54 I HN 0.105 nan 8.210 nan 0.000 0.457 55 W N 6.599 127.856 121.300 -0.072 0.000 2.864 55 W HA 0.760 5.420 4.660 -0.000 0.000 0.343 55 W C -0.319 176.164 176.519 -0.059 0.000 1.109 55 W CA -0.579 56.735 57.345 -0.053 0.000 1.192 55 W CB 1.504 30.934 29.460 -0.050 0.000 1.426 55 W HN 0.188 nan 8.180 nan 0.000 0.529 56 M N 2.008 121.742 119.600 0.223 0.000 2.520 56 M HA 0.443 4.923 4.480 -0.000 0.000 0.283 56 M C -1.631 174.782 176.300 0.189 0.000 1.237 56 M CA -0.605 54.780 55.300 0.141 0.000 0.885 56 M CB 1.810 34.451 32.600 0.068 0.000 1.727 56 M HN 0.624 nan 8.290 nan 0.000 0.468 57 C N 2.537 121.954 119.300 0.196 0.000 2.265 57 C HA 0.599 5.059 4.460 -0.000 0.000 0.332 57 C C 1.588 176.679 174.990 0.169 0.000 1.248 57 C CA 0.099 59.245 59.018 0.213 0.000 1.727 57 C CB -0.262 27.633 27.740 0.258 0.000 2.348 57 C HN 1.063 nan 8.230 nan 0.000 0.519 58 G N 2.858 111.754 108.800 0.159 0.000 2.470 58 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 58 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 58 G C 1.265 176.243 174.900 0.130 0.000 1.121 58 G CA 1.283 46.456 45.100 0.121 0.000 0.766 58 G HN 0.939 nan 8.290 nan 0.000 0.553 59 H N 0.645 119.745 119.070 0.050 0.000 2.265 59 H HA -0.098 4.458 4.556 -0.000 0.000 0.305 59 H C 2.625 177.947 175.328 -0.010 0.000 1.054 59 H CA 2.016 58.058 56.048 -0.009 0.000 1.296 59 H CB -0.663 29.073 29.762 -0.043 0.000 1.395 59 H HN 0.281 nan 8.280 nan 0.000 0.502 60 C N -0.613 118.659 119.300 -0.048 0.000 2.618 60 C HA 0.517 4.977 4.460 -0.000 0.000 0.264 60 C C 2.063 177.062 174.990 0.016 0.000 1.334 60 C CA 0.371 59.329 59.018 -0.100 0.000 1.731 60 C CB -0.436 27.284 27.740 -0.034 0.000 1.852 60 C HN 0.901 nan 8.230 nan 0.000 0.566 61 G N -0.509 108.337 108.800 0.075 0.000 2.179 61 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 61 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 61 G C -0.024 174.965 174.900 0.149 0.000 0.977 61 G CA 0.340 45.493 45.100 0.088 0.000 0.641 61 G HN 0.802 nan 8.290 nan 0.000 0.533 62 Y N 1.652 121.975 120.300 0.038 0.000 2.904 62 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 62 Y C 0.742 176.681 175.900 0.065 0.000 1.263 62 Y CA 0.653 58.781 58.100 0.047 0.000 1.547 62 Y CB 0.431 38.925 38.460 0.057 0.000 1.272 62 Y HN 0.202 nan 8.280 nan 0.000 0.596 63 K N 8.037 128.233 120.400 -0.341 0.000 2.425 63 K HA 0.440 4.760 4.320 -0.000 0.000 0.259 63 K C -1.074 175.220 176.600 -0.510 0.000 0.978 63 K CA -0.490 55.626 56.287 -0.285 0.000 0.883 63 K CB 0.365 32.782 32.500 -0.139 0.000 1.110 63 K HN 0.696 nan 8.250 nan 0.000 0.436 64 I N 0.326 120.686 120.570 -0.350 0.000 2.947 64 I HA 0.637 4.807 4.170 -0.000 0.000 0.314 64 I C -0.199 175.914 176.117 -0.007 0.000 1.028 64 I CA -1.352 59.796 61.300 -0.252 0.000 1.077 64 I CB 1.863 39.790 38.000 -0.122 0.000 1.274 64 I HN 0.396 nan 8.210 nan 0.000 0.485 65 A N 1.873 124.701 122.820 0.015 0.000 2.273 65 A HA 0.835 5.155 4.320 -0.000 0.000 0.315 65 A C -0.025 177.630 177.584 0.120 0.000 1.256 65 A CA -0.168 51.914 52.037 0.075 0.000 0.851 65 A CB 0.467 19.480 19.000 0.022 0.000 1.172 65 A HN 1.023 nan 8.150 nan 0.000 0.508 66 G N 0.915 109.873 108.800 0.263 0.000 3.222 66 G HA2 0.649 4.609 3.960 -0.000 0.000 0.263 66 G HA3 0.649 4.609 3.960 -0.000 0.000 0.263 66 G C 0.387 175.420 174.900 0.220 0.000 1.312 66 G CA -0.056 45.136 45.100 0.155 0.000 0.934 66 G HN 1.114 nan 8.290 nan 0.000 0.577 67 G N -1.578 107.320 108.800 0.163 0.000 2.590 67 G HA2 0.277 4.237 3.960 -0.000 0.000 0.276 67 G HA3 0.277 4.237 3.960 -0.000 0.000 0.276 67 G C 0.997 176.025 174.900 0.212 0.000 1.337 67 G CA 0.552 45.740 45.100 0.147 0.000 1.030 67 G HN 0.654 nan 8.290 nan 0.000 0.534 68 C N -2.170 117.124 119.300 -0.010 0.000 2.505 68 C HA 0.183 4.643 4.460 -0.000 0.000 0.279 68 C C 1.825 176.550 174.990 -0.440 0.000 1.316 68 C CA 0.494 59.275 59.018 -0.395 0.000 1.720 68 C CB -0.933 26.281 27.740 -0.877 0.000 2.050 68 C HN 0.617 nan 8.230 nan 0.000 0.493 69 Y N -0.246 120.222 120.300 0.280 0.000 2.527 69 Y HA 0.343 4.893 4.550 -0.000 0.000 0.247 69 Y C 0.561 176.840 175.900 0.631 0.000 1.138 69 Y CA -0.149 58.169 58.100 0.364 0.000 1.228 69 Y CB -0.048 38.392 38.460 -0.034 0.000 1.252 69 Y HN 0.326 nan 8.280 nan 0.000 0.531 70 Q N 1.279 121.406 119.800 0.544 0.000 2.359 70 Q HA 0.252 4.592 4.340 -0.000 0.000 0.274 70 Q C -2.264 173.499 176.000 -0.396 0.000 1.074 70 Q CA -2.232 53.582 55.803 0.018 0.000 0.810 70 Q CB 2.827 31.568 28.738 0.005 0.000 1.342 70 Q HN -0.160 nan 8.270 nan 0.000 0.427 71 P HA -0.136 nan 4.420 nan 0.000 0.219 71 P C -0.496 176.455 177.300 -0.581 0.000 1.150 71 P CA 1.150 63.338 63.100 -1.520 0.000 0.814 71 P CB 0.681 31.430 31.700 -1.585 0.000 0.787 72 E N -0.056 119.909 120.200 -0.391 0.000 2.199 72 E HA 0.347 4.697 4.350 -0.000 0.000 0.269 72 E C -0.188 176.349 176.600 -0.105 0.000 0.899 72 E CA -0.568 55.719 56.400 -0.189 0.000 0.772 72 E CB 1.804 31.413 29.700 -0.152 0.000 1.155 72 E HN 0.018 nan 8.360 nan 0.000 0.408 73 T N -1.634 112.889 114.554 -0.052 0.000 2.888 73 T HA 0.205 4.554 4.350 -0.000 0.000 0.284 73 T C 1.285 175.978 174.700 -0.010 0.000 1.017 73 T CA -0.813 61.279 62.100 -0.014 0.000 1.022 73 T CB 1.416 70.288 68.868 0.008 0.000 1.013 73 T HN 0.142 nan 8.240 nan 0.000 0.465 74 V N 2.084 121.998 119.914 0.000 0.000 2.363 74 V HA -0.239 3.881 4.120 -0.000 0.000 0.254 74 V C 2.989 179.084 176.094 0.001 0.000 1.074 74 V CA 2.581 64.882 62.300 0.001 0.000 1.069 74 V CB -1.516 30.312 31.823 0.008 0.000 0.659 74 V HN 1.080 nan 8.190 nan 0.000 0.455 75 A N 0.089 122.912 122.820 0.004 0.000 2.016 75 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 75 A C 2.372 179.957 177.584 0.001 0.000 1.162 75 A CA 1.357 53.396 52.037 0.005 0.000 0.662 75 A CB -0.842 18.163 19.000 0.009 0.000 0.812 75 A HN 0.529 nan 8.150 nan 0.000 0.450 76 G N 0.127 108.925 108.800 -0.003 0.000 2.422 76 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 76 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 76 G C 1.638 176.533 174.900 -0.008 0.000 1.140 76 G CA 1.012 46.108 45.100 -0.006 0.000 0.775 76 G HN 0.578 nan 8.290 nan 0.000 0.545 77 K N 0.606 121.000 120.400 -0.011 0.000 2.062 77 K HA 0.151 4.471 4.320 -0.000 0.000 0.205 77 K C 2.862 179.460 176.600 -0.004 0.000 1.051 77 K CA 0.825 57.106 56.287 -0.010 0.000 0.941 77 K CB -0.189 32.303 32.500 -0.012 0.000 0.719 77 K HN 0.225 nan 8.250 nan 0.000 0.440 78 A N 1.324 124.143 122.820 -0.002 0.000 2.076 78 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 78 A C 2.298 179.882 177.584 0.001 0.000 1.160 78 A CA 1.231 53.268 52.037 -0.000 0.000 0.653 78 A CB -0.621 18.380 19.000 0.001 0.000 0.801 78 A HN 0.060 nan 8.150 nan 0.000 0.455 79 V N -0.002 119.913 119.914 0.001 0.000 2.244 79 V HA -0.342 3.778 4.120 -0.000 0.000 0.244 79 V C 2.591 178.687 176.094 0.003 0.000 1.042 79 V CA 2.216 64.517 62.300 0.003 0.000 1.006 79 V CB -0.853 30.972 31.823 0.004 0.000 0.641 79 V HN 0.609 nan 8.190 nan 0.000 0.446 80 M N -0.235 119.366 119.600 0.002 0.000 2.103 80 M HA -0.309 4.171 4.480 -0.000 0.000 0.255 80 M C 2.141 178.442 176.300 0.002 0.000 1.074 80 M CA 2.168 57.470 55.300 0.003 0.000 1.090 80 M CB -0.763 31.837 32.600 0.001 0.000 1.325 80 M HN 0.322 nan 8.290 nan 0.000 0.403 81 K N 0.728 121.129 120.400 0.001 0.000 1.964 81 K HA 0.051 4.371 4.320 -0.000 0.000 0.218 81 K C 1.296 177.897 176.600 0.002 0.000 1.043 81 K CA 0.900 57.187 56.287 0.001 0.000 0.966 81 K CB -0.681 31.819 32.500 0.000 0.000 0.739 81 K HN 0.313 nan 8.250 nan 0.000 0.443 82 A N 0.000 122.821 122.820 0.002 0.000 2.254 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.003 0.000 0.836 82 A CB 0.000 19.002 19.000 0.003 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486