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 2qgv_1_E DATA FIRST_RESID 5 DATA SEQUENCE TPFDALWQRX LARGWTPVSE SRLDDWLTQA PDGVVLLSSD PKRTPEVSDN DATA SEQUENCE PVXIGELLHE FPDYTWQVAI ADLEQSEAIG DRFGAFRFPA TLVFTGGNYR DATA SEQUENCE GVLNGIHPWA ELINLXRGLV E 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.748 174.700 0.080 0.000 1.109 5 T CA 0.000 62.139 62.100 0.064 0.000 1.349 5 T CB 0.000 68.916 68.868 0.080 0.000 0.612 6 P HA 0.072 nan 4.420 nan 0.000 0.215 6 P C 1.477 178.861 177.300 0.140 0.000 1.157 6 P CA 0.784 63.946 63.100 0.103 0.000 0.859 6 P CB -0.171 31.592 31.700 0.105 0.000 0.786 7 F N 1.867 121.845 119.950 0.048 0.000 2.126 7 F HA -0.195 4.332 4.527 0.000 0.000 0.299 7 F C 1.645 177.509 175.800 0.107 0.000 1.096 7 F CA 1.783 59.827 58.000 0.073 0.000 1.255 7 F CB -0.500 38.526 39.000 0.043 0.000 0.997 7 F HN -0.191 nan 8.300 nan 0.000 0.479 8 D N 0.574 121.045 120.400 0.119 0.000 2.158 8 D HA -0.214 4.426 4.640 0.000 0.000 0.197 8 D C 2.340 178.650 176.300 0.017 0.000 0.995 8 D CA 1.426 55.459 54.000 0.055 0.000 0.846 8 D CB -0.693 40.150 40.800 0.072 0.000 0.941 8 D HN 0.410 nan 8.370 nan 0.000 0.456 9 A N 0.504 123.325 122.820 0.002 0.000 1.877 9 A HA -0.127 4.193 4.320 0.000 0.000 0.216 9 A C 2.128 179.674 177.584 -0.064 0.000 1.186 9 A CA 1.060 53.087 52.037 -0.016 0.000 0.620 9 A CB -0.806 18.193 19.000 -0.002 0.000 0.822 9 A HN 0.248 nan 8.150 nan 0.000 0.443 10 L N -0.909 120.248 121.223 -0.111 0.000 2.042 10 L HA -0.157 4.183 4.340 0.000 0.000 0.210 10 L C 2.302 179.045 176.870 -0.213 0.000 1.076 10 L CA 2.063 56.806 54.840 -0.162 0.000 0.749 10 L CB -0.705 41.246 42.059 -0.181 0.000 0.893 10 L HN 0.689 nan 8.230 nan 0.000 0.432 11 W N -0.062 120.910 121.300 -0.547 0.000 2.338 11 W HA -0.242 4.418 4.660 0.000 0.000 0.304 11 W C 2.212 178.592 176.519 -0.231 0.000 1.212 11 W CA 1.590 58.670 57.345 -0.441 0.000 1.264 11 W CB -0.055 29.129 29.460 -0.460 0.000 1.142 11 W HN 0.313 nan 8.180 nan 0.000 0.512 12 Q N 0.539 120.316 119.800 -0.038 0.000 2.119 12 Q HA -0.062 4.279 4.340 0.000 0.000 0.201 12 Q C 1.309 177.193 176.000 -0.194 0.000 0.972 12 Q CA 1.100 56.846 55.803 -0.096 0.000 0.847 12 Q CB -0.520 28.204 28.738 -0.024 0.000 0.903 12 Q HN 0.312 nan 8.270 nan 0.000 0.433 16 A N 0.613 123.238 122.820 -0.325 0.000 1.940 16 A HA -0.162 4.158 4.320 0.000 0.000 0.219 16 A C 1.985 179.372 177.584 -0.329 0.000 1.176 16 A CA 1.643 53.520 52.037 -0.266 0.000 0.631 16 A CB -0.466 18.397 19.000 -0.228 0.000 0.814 16 A HN 0.356 nan 8.150 nan 0.000 0.446 17 R N -1.414 118.754 120.500 -0.554 0.000 2.316 17 R HA 0.034 4.374 4.340 0.000 0.000 0.202 17 R C 1.397 177.416 176.300 -0.469 0.000 1.029 17 R CA 0.682 56.377 56.100 -0.676 0.000 1.018 17 R CB -0.304 29.138 30.300 -1.429 0.000 0.888 17 R HN 0.794 nan 8.270 nan 0.000 0.471 18 G N -0.058 108.551 108.800 -0.319 0.000 2.176 18 G HA2 -0.186 3.774 3.960 0.000 0.000 0.253 18 G HA3 -0.186 3.774 3.960 0.000 0.000 0.253 18 G C -0.214 174.739 174.900 0.088 0.000 0.979 18 G CA -0.202 44.848 45.100 -0.084 0.000 0.641 18 G HN 0.152 nan 8.290 nan 0.000 0.530 19 W N 1.907 123.142 121.300 -0.109 0.000 2.158 19 W HA 0.528 5.188 4.660 0.000 0.000 0.339 19 W C 1.126 177.544 176.519 -0.169 0.000 1.294 19 W CA 0.187 57.458 57.345 -0.124 0.000 1.231 19 W CB -0.146 29.202 29.460 -0.186 0.000 1.143 19 W HN 0.434 nan 8.180 nan 0.000 0.571 20 T N 0.724 115.327 114.554 0.083 0.000 2.799 20 T HA 0.474 4.824 4.350 0.000 0.000 0.286 20 T C -2.478 172.120 174.700 -0.170 0.000 0.973 20 T CA -2.426 59.656 62.100 -0.030 0.000 1.035 20 T CB 1.706 70.608 68.868 0.056 0.000 0.932 20 T HN -0.036 nan 8.240 nan 0.000 0.469 21 P HA 0.393 nan 4.420 nan 0.000 0.271 21 P C -0.832 176.431 177.300 -0.063 0.000 1.216 21 P CA -0.512 62.595 63.100 0.012 0.000 0.776 21 P CB 0.846 32.688 31.700 0.237 0.000 0.881 22 V N 2.181 122.061 119.914 -0.058 0.000 2.888 22 V HA 0.639 4.759 4.120 0.000 0.000 0.309 22 V C -0.794 175.283 176.094 -0.028 0.000 1.114 22 V CA -0.441 61.778 62.300 -0.134 0.000 0.940 22 V CB 2.351 33.935 31.823 -0.398 0.000 1.021 22 V HN 0.698 nan 8.190 nan 0.000 0.426 23 S N 3.757 119.452 115.700 -0.008 0.000 2.621 23 S HA 0.502 4.972 4.470 0.000 0.000 0.302 23 S C 0.729 175.341 174.600 0.019 0.000 1.093 23 S CA -0.243 57.965 58.200 0.015 0.000 1.017 23 S CB 1.754 64.968 63.200 0.023 0.000 1.077 23 S HN 0.854 nan 8.310 nan 0.000 0.517 24 E N 1.656 121.874 120.200 0.031 0.000 2.097 24 E HA -0.194 4.156 4.350 0.000 0.000 0.196 24 E C 1.956 178.586 176.600 0.049 0.000 1.000 24 E CA 2.087 58.517 56.400 0.050 0.000 0.804 24 E CB -0.581 29.149 29.700 0.050 0.000 0.740 24 E HN 0.828 nan 8.360 nan 0.000 0.454 25 S N -0.177 115.546 115.700 0.037 0.000 2.469 25 S HA -0.063 4.407 4.470 0.000 0.000 0.238 25 S C 1.727 176.355 174.600 0.046 0.000 0.998 25 S CA 0.658 58.879 58.200 0.036 0.000 0.957 25 S CB -0.130 63.087 63.200 0.028 0.000 0.764 25 S HN 0.202 nan 8.310 nan 0.000 0.514 26 R N -0.514 120.018 120.500 0.053 0.000 2.476 26 R HA 0.352 4.692 4.340 0.000 0.000 0.276 26 R C 1.534 177.897 176.300 0.105 0.000 0.941 26 R CA -0.059 56.084 56.100 0.072 0.000 1.088 26 R CB -0.266 30.075 30.300 0.069 0.000 1.216 26 R HN 0.340 nan 8.270 nan 0.000 0.533 27 L N 2.115 123.393 121.223 0.091 0.000 2.013 27 L HA -0.209 4.131 4.340 0.000 0.000 0.212 27 L C 1.491 178.455 176.870 0.158 0.000 1.073 27 L CA 2.038 56.951 54.840 0.122 0.000 0.753 27 L CB -0.406 41.716 42.059 0.105 0.000 0.890 27 L HN 0.065 nan 8.230 nan 0.000 0.432 28 D N -0.356 120.113 120.400 0.115 0.000 2.123 28 D HA -0.199 4.441 4.640 0.000 0.000 0.196 28 D C 1.771 178.114 176.300 0.072 0.000 0.992 28 D CA 1.625 55.678 54.000 0.088 0.000 0.833 28 D CB -0.189 40.653 40.800 0.069 0.000 0.954 28 D HN 0.467 nan 8.370 nan 0.000 0.455 29 D N -0.272 120.181 120.400 0.088 0.000 2.117 29 D HA -0.143 4.497 4.640 0.000 0.000 0.197 29 D C 1.860 178.212 176.300 0.087 0.000 0.987 29 D CA 0.545 54.589 54.000 0.073 0.000 0.829 29 D CB -0.443 40.406 40.800 0.082 0.000 0.961 29 D HN 0.338 nan 8.370 nan 0.000 0.460 30 W N 1.143 122.420 121.300 -0.039 0.000 2.355 30 W HA -0.155 4.505 4.660 0.000 0.000 0.309 30 W C 1.953 178.421 176.519 -0.086 0.000 1.206 30 W CA 0.703 58.015 57.345 -0.055 0.000 1.284 30 W CB -0.468 28.953 29.460 -0.065 0.000 1.145 30 W HN -0.116 nan 8.180 nan 0.000 0.502 31 L N 0.998 122.195 121.223 -0.043 0.000 2.013 31 L HA -0.238 4.102 4.340 0.000 0.000 0.212 31 L C 2.901 179.609 176.870 -0.271 0.000 1.073 31 L CA 2.786 57.461 54.840 -0.276 0.000 0.753 31 L CB -1.806 40.163 42.059 -0.151 0.000 0.890 31 L HN 0.303 nan 8.230 nan 0.000 0.432 32 T N -2.388 112.079 114.554 -0.144 0.000 2.929 32 T HA -0.209 4.141 4.350 0.000 0.000 0.271 32 T C 1.394 175.998 174.700 -0.161 0.000 1.085 32 T CA 1.218 63.251 62.100 -0.111 0.000 1.125 32 T CB -0.355 68.483 68.868 -0.050 0.000 0.874 32 T HN 0.489 nan 8.240 nan 0.000 0.494 33 Q N 1.028 120.683 119.800 -0.242 0.000 2.204 33 Q HA 0.648 4.988 4.340 0.000 0.000 0.209 33 Q C 0.442 176.215 176.000 -0.380 0.000 0.861 33 Q CA -0.000 55.657 55.803 -0.244 0.000 0.971 33 Q CB 0.045 28.674 28.738 -0.183 0.000 1.095 33 Q HN 0.492 nan 8.270 nan 0.000 0.486 34 A N 1.339 123.861 122.820 -0.496 0.000 3.307 34 A HA 0.392 4.712 4.320 0.000 0.000 0.289 34 A C -2.181 175.167 177.584 -0.393 0.000 1.138 34 A CA -0.890 50.803 52.037 -0.573 0.000 0.860 34 A CB 0.756 19.038 19.000 -1.197 0.000 1.318 34 A HN 0.128 nan 8.150 nan 0.000 0.551 35 P HA -0.148 nan 4.420 nan 0.000 0.216 35 P C -0.192 177.064 177.300 -0.073 0.000 1.150 35 P CA 1.409 64.441 63.100 -0.114 0.000 0.843 35 P CB 0.034 31.683 31.700 -0.086 0.000 0.787 36 D N -0.158 120.168 120.400 -0.123 0.000 2.460 36 D HA 0.553 5.193 4.640 0.000 0.000 0.232 36 D C 0.353 176.680 176.300 0.045 0.000 1.079 36 D CA -0.263 53.645 54.000 -0.154 0.000 0.864 36 D CB 1.015 41.585 40.800 -0.383 0.000 1.048 36 D HN 0.077 nan 8.370 nan 0.000 0.523 37 G N 0.177 109.142 108.800 0.275 0.000 2.727 37 G HA2 0.655 4.615 3.960 0.000 0.000 0.289 37 G HA3 0.655 4.615 3.960 0.000 0.000 0.289 37 G C -1.518 173.685 174.900 0.505 0.000 1.418 37 G CA -0.599 44.743 45.100 0.403 0.000 0.818 37 G HN 0.304 nan 8.290 nan 0.000 0.486 38 V N -0.466 119.662 119.914 0.357 0.000 2.808 38 V HA 0.577 4.697 4.120 0.000 0.000 0.308 38 V C -0.730 175.361 176.094 -0.004 0.000 1.099 38 V CA -0.648 61.723 62.300 0.119 0.000 0.920 38 V CB 2.021 33.726 31.823 -0.196 0.000 1.014 38 V HN 0.658 nan 8.190 nan 0.000 0.425 39 V N 5.392 125.284 119.914 -0.037 0.000 2.378 39 V HA 0.461 4.581 4.120 0.000 0.000 0.288 39 V C -0.666 175.301 176.094 -0.212 0.000 1.016 39 V CA -0.647 61.538 62.300 -0.192 0.000 0.840 39 V CB 1.535 33.260 31.823 -0.163 0.000 0.994 39 V HN 0.554 nan 8.190 nan 0.000 0.431 40 L N 6.393 127.464 121.223 -0.253 0.000 2.281 40 L HA 0.467 4.807 4.340 0.000 0.000 0.285 40 L C -0.099 176.652 176.870 -0.197 0.000 1.074 40 L CA 0.065 54.773 54.840 -0.220 0.000 0.817 40 L CB 0.797 42.737 42.059 -0.198 0.000 1.168 40 L HN 0.450 nan 8.230 nan 0.000 0.434 41 L N 2.913 123.946 121.223 -0.317 0.000 2.272 41 L HA 0.551 4.891 4.340 0.000 0.000 0.289 41 L C 0.335 176.864 176.870 -0.569 0.000 1.032 41 L CA -0.123 54.395 54.840 -0.536 0.000 0.810 41 L CB 1.344 42.836 42.059 -0.946 0.000 1.205 41 L HN 0.590 nan 8.230 nan 0.000 0.422 42 S N 0.947 116.481 115.700 -0.275 0.000 2.648 42 S HA 0.682 5.152 4.470 0.000 0.000 0.305 42 S C -0.465 174.204 174.600 0.114 0.000 1.094 42 S CA -0.572 57.620 58.200 -0.014 0.000 0.983 42 S CB 2.267 65.662 63.200 0.325 0.000 1.101 42 S HN 0.592 nan 8.310 nan 0.000 0.514 43 S N 0.457 116.277 115.700 0.199 0.000 2.751 43 S HA 0.397 4.867 4.470 0.000 0.000 0.310 43 S C -1.108 173.539 174.600 0.078 0.000 1.128 43 S CA -0.742 57.569 58.200 0.184 0.000 0.931 43 S CB 1.045 64.385 63.200 0.233 0.000 1.177 43 S HN 0.742 nan 8.310 nan 0.000 0.530 44 D N 1.557 121.969 120.400 0.021 0.000 2.401 44 D HA 0.172 4.812 4.640 0.000 0.000 0.254 44 D C -1.737 174.622 176.300 0.098 0.000 1.192 44 D CA -1.516 52.496 54.000 0.019 0.000 0.885 44 D CB 1.221 42.014 40.800 -0.012 0.000 1.147 44 D HN 0.037 nan 8.370 nan 0.000 0.478 45 P HA -0.129 nan 4.420 nan 0.000 0.221 45 P C 0.899 178.257 177.300 0.096 0.000 1.145 45 P CA 1.254 64.442 63.100 0.147 0.000 0.795 45 P CB 0.413 32.222 31.700 0.181 0.000 0.775 46 K N -0.666 119.783 120.400 0.081 0.000 2.001 46 K HA -0.136 4.184 4.320 0.000 0.000 0.208 46 K C 2.310 178.937 176.600 0.046 0.000 1.048 46 K CA 1.207 57.527 56.287 0.056 0.000 0.932 46 K CB -0.338 32.189 32.500 0.045 0.000 0.715 46 K HN -0.127 nan 8.250 nan 0.000 0.437 47 R N 0.895 121.420 120.500 0.042 0.000 2.091 47 R HA -0.082 4.258 4.340 0.000 0.000 0.238 47 R C 0.469 176.794 176.300 0.041 0.000 1.136 47 R CA 1.742 57.862 56.100 0.034 0.000 0.959 47 R CB -0.289 30.028 30.300 0.029 0.000 0.856 47 R HN 0.174 nan 8.270 nan 0.000 0.437 48 T N 0.184 114.771 114.554 0.056 0.000 3.038 48 T HA 0.335 4.685 4.350 0.000 0.000 0.344 48 T C -2.445 172.296 174.700 0.068 0.000 1.054 48 T CA -2.031 60.105 62.100 0.058 0.000 1.092 48 T CB 1.618 70.526 68.868 0.066 0.000 1.031 48 T HN 0.082 nan 8.240 nan 0.000 0.482 49 P HA 0.048 nan 4.420 nan 0.000 0.250 49 P C 0.660 177.995 177.300 0.059 0.000 1.239 49 P CA 0.369 63.505 63.100 0.060 0.000 0.756 49 P CB 0.368 32.096 31.700 0.046 0.000 1.013 50 E N -0.214 120.023 120.200 0.061 0.000 2.250 50 E HA -0.011 4.339 4.350 0.000 0.000 0.192 50 E C 1.995 178.637 176.600 0.069 0.000 0.986 50 E CA 0.512 56.946 56.400 0.056 0.000 0.849 50 E CB -0.640 29.088 29.700 0.046 0.000 0.797 50 E HN 0.180 nan 8.360 nan 0.000 0.482 51 V N 1.558 121.526 119.914 0.089 0.000 2.828 51 V HA -0.183 3.938 4.120 0.000 0.000 0.260 51 V C 2.055 178.211 176.094 0.103 0.000 1.101 51 V CA 1.581 63.946 62.300 0.108 0.000 1.123 51 V CB -0.622 31.293 31.823 0.154 0.000 0.704 51 V HN 0.151 nan 8.190 nan 0.000 0.493 52 S N -0.189 115.563 115.700 0.087 0.000 2.446 52 S HA -0.099 4.371 4.470 0.000 0.000 0.225 52 S C 1.602 176.239 174.600 0.062 0.000 1.016 52 S CA 0.911 59.153 58.200 0.070 0.000 0.943 52 S CB -0.164 63.070 63.200 0.058 0.000 0.786 52 S HN 0.622 nan 8.310 nan 0.000 0.508 53 D N 1.445 121.883 120.400 0.064 0.000 2.183 53 D HA 0.023 4.663 4.640 0.000 0.000 0.205 53 D C 1.742 178.087 176.300 0.075 0.000 0.962 53 D CA 0.462 54.502 54.000 0.066 0.000 0.849 53 D CB -0.615 40.222 40.800 0.062 0.000 0.978 53 D HN 0.196 nan 8.370 nan 0.000 0.488 54 N N 0.938 119.678 118.700 0.067 0.000 2.049 54 N HA -0.153 4.587 4.740 0.000 0.000 0.198 54 N C -1.157 174.396 175.510 0.070 0.000 1.030 54 N CA 1.844 54.927 53.050 0.054 0.000 0.870 54 N CB -0.752 37.758 38.487 0.038 0.000 1.045 54 N HN 0.070 nan 8.380 nan 0.000 0.434 55 P HA -0.131 nan 4.420 nan 0.000 0.214 55 P C 0.355 177.805 177.300 0.249 0.000 1.169 55 P CA 1.049 64.276 63.100 0.212 0.000 0.908 55 P CB -0.128 31.701 31.700 0.215 0.000 0.791 59 G N 1.659 110.553 108.800 0.157 0.000 2.446 59 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 59 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 59 G C 1.265 176.320 174.900 0.257 0.000 1.168 59 G CA 1.205 46.473 45.100 0.280 0.000 0.771 59 G HN 0.295 nan 8.290 nan 0.000 0.551 60 E N 0.254 120.623 120.200 0.282 0.000 2.028 60 E HA -0.072 4.278 4.350 0.000 0.000 0.190 60 E C 2.509 179.145 176.600 0.060 0.000 0.984 60 E CA 0.587 57.213 56.400 0.377 0.000 0.800 60 E CB -0.835 29.145 29.700 0.467 0.000 0.758 60 E HN 0.351 nan 8.360 nan 0.000 0.448 61 L N 1.345 122.636 121.223 0.113 0.000 2.137 61 L HA -0.207 4.133 4.340 0.000 0.000 0.213 61 L C 2.225 179.043 176.870 -0.087 0.000 1.085 61 L CA 1.424 56.242 54.840 -0.037 0.000 0.760 61 L CB -0.505 41.419 42.059 -0.227 0.000 0.893 61 L HN 0.078 nan 8.230 nan 0.000 0.434 62 L N -0.609 120.511 121.223 -0.170 0.000 2.017 62 L HA -0.241 4.099 4.340 0.000 0.000 0.208 62 L C 2.555 179.482 176.870 0.095 0.000 1.073 62 L CA 1.615 56.300 54.840 -0.260 0.000 0.745 62 L CB -1.109 40.765 42.059 -0.309 0.000 0.894 62 L HN 0.588 nan 8.230 nan 0.000 0.432 63 H N -1.138 118.060 119.070 0.212 0.000 2.567 63 H HA -0.042 4.514 4.556 0.000 0.000 0.276 63 H C 1.090 176.574 175.328 0.260 0.000 1.016 63 H CA 0.422 56.622 56.048 0.254 0.000 1.186 63 H CB -0.110 29.761 29.762 0.183 0.000 1.351 63 H HN 0.410 nan 8.280 nan 0.000 0.605 64 E N 0.505 120.703 120.200 -0.004 0.000 2.502 64 E HA 0.033 4.383 4.350 0.000 0.000 0.194 64 E C -0.509 175.985 176.600 -0.176 0.000 1.062 64 E CA 0.075 56.447 56.400 -0.048 0.000 0.867 64 E CB 0.112 29.789 29.700 -0.038 0.000 0.888 64 E HN 0.443 nan 8.360 nan 0.000 0.510 65 F N -0.306 119.817 119.950 0.287 0.000 2.646 65 F HA 0.301 4.828 4.527 0.000 0.000 0.336 65 F C -1.890 174.226 175.800 0.526 0.000 1.437 65 F CA -2.174 56.103 58.000 0.461 0.000 1.142 65 F CB 1.471 40.860 39.000 0.648 0.000 1.530 65 F HN -0.141 nan 8.300 nan 0.000 0.591 66 P HA -0.157 nan 4.420 nan 0.000 0.221 66 P C 1.016 178.409 177.300 0.155 0.000 1.145 66 P CA 1.381 64.651 63.100 0.285 0.000 0.795 66 P CB 0.204 32.011 31.700 0.179 0.000 0.775 67 D N -2.095 118.361 120.400 0.093 0.000 2.354 67 D HA -0.154 4.486 4.640 0.000 0.000 0.216 67 D C 0.231 176.239 176.300 -0.487 0.000 0.970 67 D CA 1.197 55.067 54.000 -0.217 0.000 0.905 67 D CB -0.255 40.335 40.800 -0.350 0.000 0.903 67 D HN 0.302 nan 8.370 nan 0.000 0.508 68 Y N -0.571 119.615 120.300 -0.190 0.000 2.549 68 Y HA 0.250 4.800 4.550 0.000 0.000 0.339 68 Y C 1.001 176.628 175.900 -0.455 0.000 1.053 68 Y CA -1.033 56.749 58.100 -0.529 0.000 1.105 68 Y CB 1.674 39.371 38.460 -1.271 0.000 1.258 68 Y HN -0.395 nan 8.280 nan 0.000 0.478 69 T N 2.835 117.246 114.554 -0.238 0.000 3.540 69 T HA 0.188 4.538 4.350 0.000 0.000 0.269 69 T C -0.694 173.987 174.700 -0.032 0.000 1.481 69 T CA -0.492 61.553 62.100 -0.092 0.000 1.224 69 T CB -1.104 67.717 68.868 -0.078 0.000 1.192 69 T HN 0.453 nan 8.240 nan 0.000 0.756 70 W N 2.116 123.482 121.300 0.109 0.000 2.314 70 W HA 0.182 4.842 4.660 0.000 0.000 0.339 70 W C 0.848 177.396 176.519 0.049 0.000 1.293 70 W CA -0.557 56.825 57.345 0.061 0.000 1.288 70 W CB 0.345 29.842 29.460 0.061 0.000 1.186 70 W HN 0.337 nan 8.180 nan 0.000 0.566 71 Q N 1.651 121.664 119.800 0.354 0.000 2.305 71 Q HA 0.462 4.802 4.340 0.000 0.000 0.271 71 Q C -1.329 174.863 176.000 0.319 0.000 1.046 71 Q CA -0.746 55.218 55.803 0.267 0.000 0.798 71 Q CB 2.514 31.328 28.738 0.126 0.000 1.286 71 Q HN 0.269 nan 8.270 nan 0.000 0.435 72 V N 1.711 121.713 119.914 0.146 0.000 2.435 72 V HA 0.816 4.936 4.120 0.000 0.000 0.290 72 V C -0.411 175.566 176.094 -0.194 0.000 1.030 72 V CA -0.536 61.636 62.300 -0.214 0.000 0.881 72 V CB 1.345 32.538 31.823 -1.050 0.000 0.983 72 V HN 0.821 nan 8.190 nan 0.000 0.445 73 A N 5.974 128.536 122.820 -0.431 0.000 2.374 73 A HA 0.978 5.298 4.320 0.000 0.000 0.317 73 A C -0.714 176.600 177.584 -0.450 0.000 1.094 73 A CA -0.667 50.954 52.037 -0.694 0.000 0.765 73 A CB 1.360 19.425 19.000 -1.557 0.000 1.268 73 A HN 0.989 nan 8.150 nan 0.000 0.438 74 I N -1.036 119.343 120.570 -0.319 0.000 2.545 74 I HA 0.860 5.031 4.170 0.000 0.000 0.292 74 I C -0.173 175.979 176.117 0.058 0.000 1.040 74 I CA -0.965 60.246 61.300 -0.149 0.000 1.068 74 I CB 2.214 40.092 38.000 -0.205 0.000 1.251 74 I HN 0.650 nan 8.210 nan 0.000 0.424 75 A N 3.775 126.704 122.820 0.181 0.000 2.342 75 A HA 0.672 4.992 4.320 0.000 0.000 0.323 75 A C -0.631 177.215 177.584 0.436 0.000 1.125 75 A CA -0.590 51.601 52.037 0.257 0.000 0.785 75 A CB 1.021 20.056 19.000 0.058 0.000 1.221 75 A HN 0.894 nan 8.150 nan 0.000 0.463 76 D N 1.335 121.873 120.400 0.230 0.000 2.380 76 D HA 0.166 4.806 4.640 0.000 0.000 0.254 76 D C 1.166 177.403 176.300 -0.105 0.000 1.288 76 D CA -0.422 53.568 54.000 -0.016 0.000 1.008 76 D CB 0.107 40.655 40.800 -0.420 0.000 1.099 76 D HN 0.306 nan 8.370 nan 0.000 0.537 77 L N -0.826 120.150 121.223 -0.412 0.000 2.012 77 L HA -0.212 4.128 4.340 0.000 0.000 0.210 77 L C 2.309 179.099 176.870 -0.132 0.000 1.073 77 L CA 1.769 56.402 54.840 -0.345 0.000 0.748 77 L CB -0.647 41.114 42.059 -0.497 0.000 0.891 77 L HN 0.383 nan 8.230 nan 0.000 0.431 78 E N -0.420 119.703 120.200 -0.128 0.000 2.047 78 E HA -0.183 4.167 4.350 0.000 0.000 0.191 78 E C 2.287 178.878 176.600 -0.016 0.000 0.987 78 E CA 0.800 57.163 56.400 -0.062 0.000 0.799 78 E CB -0.219 29.439 29.700 -0.069 0.000 0.752 78 E HN 0.315 nan 8.360 nan 0.000 0.449 79 Q N 0.149 119.939 119.800 -0.017 0.000 2.167 79 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 79 Q C 2.257 178.284 176.000 0.045 0.000 0.970 79 Q CA 0.961 56.774 55.803 0.017 0.000 0.855 79 Q CB -0.323 28.426 28.738 0.019 0.000 0.911 79 Q HN 0.162 nan 8.270 nan 0.000 0.438 80 S N 1.158 116.889 115.700 0.052 0.000 2.382 80 S HA -0.145 4.325 4.470 0.000 0.000 0.228 80 S C 1.742 176.489 174.600 0.245 0.000 1.027 80 S CA 1.136 59.382 58.200 0.077 0.000 0.991 80 S CB -0.054 63.161 63.200 0.026 0.000 0.823 80 S HN 0.456 nan 8.310 nan 0.000 0.469 81 E N 1.250 121.577 120.200 0.212 0.000 2.106 81 E HA -0.039 4.311 4.350 0.000 0.000 0.192 81 E C 2.364 179.022 176.600 0.097 0.000 0.984 81 E CA 0.868 57.364 56.400 0.161 0.000 0.806 81 E CB -0.233 29.506 29.700 0.065 0.000 0.750 81 E HN 0.500 nan 8.360 nan 0.000 0.458 82 A N 1.600 124.466 122.820 0.076 0.000 1.845 82 A HA -0.178 4.142 4.320 0.000 0.000 0.215 82 A C 2.223 179.855 177.584 0.081 0.000 1.195 82 A CA 1.152 53.224 52.037 0.058 0.000 0.616 82 A CB -0.703 18.322 19.000 0.043 0.000 0.832 82 A HN 0.115 nan 8.150 nan 0.000 0.443 83 I N -0.200 120.436 120.570 0.110 0.000 2.208 83 I HA -0.241 3.930 4.170 0.000 0.000 0.245 83 I C 2.713 178.974 176.117 0.240 0.000 1.097 83 I CA 1.185 62.596 61.300 0.185 0.000 1.363 83 I CB -0.743 37.328 38.000 0.118 0.000 1.051 83 I HN 0.431 nan 8.210 nan 0.000 0.413 84 G N 0.605 109.513 108.800 0.180 0.000 2.459 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 84 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 84 G C 1.243 176.087 174.900 -0.095 0.000 1.183 84 G CA 1.104 46.291 45.100 0.144 0.000 0.776 84 G HN 0.288 nan 8.290 nan 0.000 0.552 85 D N -0.077 120.255 120.400 -0.114 0.000 2.158 85 D HA -0.112 4.528 4.640 0.000 0.000 0.197 85 D C 2.361 178.619 176.300 -0.070 0.000 0.995 85 D CA 0.808 54.726 54.000 -0.137 0.000 0.846 85 D CB -0.239 40.566 40.800 0.008 0.000 0.941 85 D HN 0.388 nan 8.370 nan 0.000 0.456 86 R N -0.647 119.829 120.500 -0.041 0.000 2.189 86 R HA -0.052 4.288 4.340 0.000 0.000 0.223 86 R C 1.136 177.217 176.300 -0.365 0.000 1.092 86 R CA 0.795 56.790 56.100 -0.174 0.000 0.989 86 R CB -0.097 30.086 30.300 -0.194 0.000 0.876 86 R HN 0.147 nan 8.270 nan 0.000 0.457 87 F N -0.940 118.931 119.950 -0.132 0.000 2.682 87 F HA 0.351 4.878 4.527 0.000 0.000 0.308 87 F C 1.319 177.061 175.800 -0.097 0.000 1.093 87 F CA 0.423 58.323 58.000 -0.168 0.000 1.244 87 F CB 1.407 40.247 39.000 -0.267 0.000 1.052 87 F HN 0.221 nan 8.300 nan 0.000 0.573 88 G N 1.009 109.794 108.800 -0.024 0.000 2.143 88 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 88 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 88 G C 0.276 175.074 174.900 -0.169 0.000 0.991 88 G CA 0.021 45.116 45.100 -0.009 0.000 0.689 88 G HN 0.613 nan 8.290 nan 0.000 0.522 89 A N -0.152 122.517 122.820 -0.251 0.000 2.437 89 A HA 0.724 5.045 4.320 0.000 0.000 0.303 89 A C 0.261 177.648 177.584 -0.328 0.000 1.324 89 A CA -0.136 51.857 52.037 -0.073 0.000 0.983 89 A CB -0.131 18.961 19.000 0.154 0.000 1.142 89 A HN 0.613 nan 8.150 nan 0.000 0.541 90 F N 1.374 121.356 119.950 0.054 0.000 2.772 90 F HA 0.330 4.857 4.527 0.000 0.000 0.302 90 F C 0.910 176.640 175.800 -0.116 0.000 1.136 90 F CA -0.081 57.850 58.000 -0.115 0.000 1.322 90 F CB 0.511 39.465 39.000 -0.077 0.000 0.967 90 F HN 0.556 nan 8.300 nan 0.000 0.513 91 R N 0.984 121.563 120.500 0.132 0.000 2.576 91 R HA 0.360 4.700 4.340 0.000 0.000 0.283 91 R C -1.619 174.913 176.300 0.386 0.000 1.493 91 R CA -0.163 56.041 56.100 0.173 0.000 1.170 91 R CB -0.013 30.382 30.300 0.158 0.000 1.189 91 R HN 0.089 nan 8.270 nan 0.000 0.542 92 F N 3.554 123.527 119.950 0.038 0.000 2.399 92 F HA 0.537 5.064 4.527 0.000 0.000 0.328 92 F C -1.310 174.508 175.800 0.030 0.000 1.084 92 F CA -2.720 55.296 58.000 0.027 0.000 1.053 92 F CB 1.499 40.513 39.000 0.024 0.000 1.209 92 F HN 0.306 nan 8.300 nan 0.000 0.502 93 P HA 0.245 nan 4.420 nan 0.000 0.271 93 P C -1.305 176.005 177.300 0.017 0.000 1.218 93 P CA -0.165 62.972 63.100 0.061 0.000 0.780 93 P CB 0.887 32.609 31.700 0.036 0.000 0.901 94 A N 1.437 124.150 122.820 -0.178 0.000 2.515 94 A HA 0.788 5.108 4.320 0.000 0.000 0.296 94 A C -0.937 176.534 177.584 -0.189 0.000 1.094 94 A CA -0.410 51.555 52.037 -0.120 0.000 0.718 94 A CB 1.366 20.335 19.000 -0.052 0.000 1.307 94 A HN 0.405 nan 8.150 nan 0.000 0.408 95 T N 2.086 116.558 114.554 -0.136 0.000 2.965 95 T HA 0.445 4.795 4.350 0.000 0.000 0.306 95 T C -0.647 173.977 174.700 -0.127 0.000 0.991 95 T CA -0.218 61.784 62.100 -0.162 0.000 1.001 95 T CB 0.395 69.151 68.868 -0.187 0.000 0.984 95 T HN 0.484 nan 8.240 nan 0.000 0.446 96 L N 3.237 124.402 121.223 -0.096 0.000 2.349 96 L HA 0.585 4.925 4.340 0.000 0.000 0.275 96 L C -0.150 176.736 176.870 0.027 0.000 1.115 96 L CA -0.830 53.993 54.840 -0.028 0.000 0.820 96 L CB 0.903 42.929 42.059 -0.056 0.000 1.135 96 L HN 0.301 nan 8.230 nan 0.000 0.445 97 V N 3.560 123.398 119.914 -0.127 0.000 2.459 97 V HA 0.461 4.581 4.120 0.000 0.000 0.295 97 V C -0.557 175.416 176.094 -0.202 0.000 1.029 97 V CA -0.431 61.816 62.300 -0.088 0.000 0.874 97 V CB 1.542 33.237 31.823 -0.213 0.000 0.985 97 V HN 0.367 nan 8.190 nan 0.000 0.438 98 F N 1.604 121.628 119.950 0.123 0.000 2.529 98 F HA 0.673 5.200 4.527 0.000 0.000 0.320 98 F C 0.375 176.200 175.800 0.041 0.000 1.118 98 F CA -0.494 57.573 58.000 0.111 0.000 0.915 98 F CB 2.429 41.510 39.000 0.135 0.000 1.161 98 F HN 0.314 nan 8.300 nan 0.000 0.445 99 T N 1.396 116.021 114.554 0.117 0.000 2.848 99 T HA 0.520 4.870 4.350 0.000 0.000 0.285 99 T C 0.324 175.057 174.700 0.056 0.000 0.995 99 T CA -0.453 61.650 62.100 0.005 0.000 0.970 99 T CB 1.546 70.388 68.868 -0.044 0.000 0.976 99 T HN 1.025 nan 8.240 nan 0.000 0.441 100 G N 1.925 110.743 108.800 0.030 0.000 2.366 100 G HA2 -0.015 3.945 3.960 0.000 0.000 0.299 100 G HA3 -0.015 3.945 3.960 0.000 0.000 0.299 100 G C 1.197 176.124 174.900 0.046 0.000 1.020 100 G CA 0.586 45.699 45.100 0.021 0.000 1.026 100 G HN 1.891 nan 8.290 nan 0.000 0.512 101 G N -1.521 107.318 108.800 0.064 0.000 2.175 101 G HA2 -0.338 3.622 3.960 0.000 0.000 0.265 101 G HA3 -0.338 3.622 3.960 0.000 0.000 0.265 101 G C 0.160 175.181 174.900 0.202 0.000 0.979 101 G CA 0.763 45.924 45.100 0.102 0.000 0.663 101 G HN 1.151 nan 8.290 nan 0.000 0.533 102 N N -0.785 118.038 118.700 0.205 0.000 2.372 102 N HA 0.464 5.204 4.740 0.000 0.000 0.291 102 N C -0.637 174.980 175.510 0.179 0.000 1.024 102 N CA -0.808 52.360 53.050 0.197 0.000 0.873 102 N CB 1.318 39.860 38.487 0.093 0.000 1.206 102 N HN 0.272 nan 8.380 nan 0.000 0.486 103 Y N 2.754 123.047 120.300 -0.011 0.000 2.537 103 Y HA 0.068 4.618 4.550 0.000 0.000 0.339 103 Y C 0.951 176.693 175.900 -0.264 0.000 1.066 103 Y CA -0.146 57.705 58.100 -0.415 0.000 1.357 103 Y CB 0.388 38.704 38.460 -0.240 0.000 1.175 103 Y HN 0.496 nan 8.280 nan 0.000 0.525 104 R N 4.152 124.210 120.500 -0.738 0.000 2.237 104 R HA 0.351 4.691 4.340 0.000 0.000 0.195 104 R C 0.592 176.406 176.300 -0.810 0.000 0.956 104 R CA 0.648 56.391 56.100 -0.595 0.000 1.029 104 R CB 0.291 30.381 30.300 -0.351 0.000 0.972 104 R HN 0.957 nan 8.270 nan 0.000 0.493 105 G N -0.527 107.503 108.800 -1.283 0.000 2.352 105 G HA2 0.111 4.071 3.960 0.000 0.000 0.283 105 G HA3 0.111 4.071 3.960 0.000 0.000 0.283 105 G C -1.902 172.743 174.900 -0.426 0.000 1.308 105 G CA -0.213 44.371 45.100 -0.861 0.000 0.892 105 G HN 0.040 nan 8.290 nan 0.000 0.504 106 V N 0.259 120.079 119.914 -0.156 0.000 2.686 106 V HA 0.730 4.850 4.120 0.000 0.000 0.306 106 V C -0.700 175.349 176.094 -0.075 0.000 1.065 106 V CA -0.877 61.391 62.300 -0.054 0.000 0.894 106 V CB 1.410 33.275 31.823 0.069 0.000 1.004 106 V HN 0.800 nan 8.190 nan 0.000 0.424 107 L N 8.287 129.449 121.223 -0.102 0.000 2.261 107 L HA 0.554 4.894 4.340 0.000 0.000 0.289 107 L C 0.117 176.980 176.870 -0.012 0.000 1.059 107 L CA -0.226 54.557 54.840 -0.095 0.000 0.816 107 L CB 0.629 42.594 42.059 -0.157 0.000 1.191 107 L HN 0.812 nan 8.230 nan 0.000 0.431 108 N N 2.633 121.371 118.700 0.062 0.000 2.328 108 N HA 0.754 5.494 4.740 0.000 0.000 0.299 108 N C 0.026 175.649 175.510 0.188 0.000 1.179 108 N CA -0.006 53.112 53.050 0.114 0.000 0.793 108 N CB 2.348 40.910 38.487 0.125 0.000 1.366 108 N HN 0.630 nan 8.380 nan 0.000 0.493 109 G N -0.170 108.696 108.800 0.109 0.000 2.698 109 G HA2 -0.115 3.845 3.960 0.000 0.000 0.225 109 G HA3 -0.115 3.845 3.960 0.000 0.000 0.225 109 G C -1.200 173.645 174.900 -0.090 0.000 1.345 109 G CA -0.246 44.844 45.100 -0.016 0.000 0.871 109 G HN 0.938 nan 8.290 nan 0.000 0.540 110 I N 0.851 121.205 120.570 -0.359 0.000 2.478 110 I HA 0.729 4.899 4.170 0.000 0.000 0.287 110 I C -0.580 175.257 176.117 -0.466 0.000 1.042 110 I CA -1.002 60.158 61.300 -0.233 0.000 1.067 110 I CB 1.273 39.217 38.000 -0.093 0.000 1.233 110 I HN 0.779 nan 8.210 nan 0.000 0.431 111 H N 5.309 124.369 119.070 -0.016 0.000 2.894 111 H HA 0.628 5.184 4.556 0.000 0.000 0.368 111 H C -2.548 172.780 175.328 -0.001 0.000 1.181 111 H CA -2.128 53.912 56.048 -0.013 0.000 1.146 111 H CB 0.461 30.201 29.762 -0.036 0.000 1.839 111 H HN 0.364 nan 8.280 nan 0.000 0.557 112 P HA -0.111 nan 4.420 nan 0.000 0.269 112 P C 0.351 177.739 177.300 0.147 0.000 1.217 112 P CA -0.063 63.123 63.100 0.144 0.000 0.783 112 P CB 0.769 32.546 31.700 0.127 0.000 0.898 113 W N 2.570 123.900 121.300 0.049 0.000 2.321 113 W HA -0.264 4.396 4.660 0.000 0.000 0.306 113 W C 2.216 178.751 176.519 0.027 0.000 1.217 113 W CA 2.447 59.814 57.345 0.036 0.000 1.257 113 W CB -0.601 28.877 29.460 0.030 0.000 1.145 113 W HN 0.440 nan 8.180 nan 0.000 0.509 114 A N -0.534 122.495 122.820 0.348 0.000 1.972 114 A HA -0.216 4.104 4.320 0.000 0.000 0.219 114 A C 1.887 179.489 177.584 0.029 0.000 1.169 114 A CA 1.744 53.921 52.037 0.234 0.000 0.635 114 A CB -0.703 18.416 19.000 0.200 0.000 0.810 114 A HN 0.330 nan 8.150 nan 0.000 0.446 115 E N -0.667 119.536 120.200 0.006 0.000 2.427 115 E HA 0.019 4.369 4.350 0.000 0.000 0.196 115 E C 1.695 178.181 176.600 -0.190 0.000 1.028 115 E CA 0.150 56.522 56.400 -0.047 0.000 0.864 115 E CB 0.012 29.738 29.700 0.043 0.000 0.813 115 E HN 0.677 nan 8.360 nan 0.000 0.514 116 L N 0.150 121.206 121.223 -0.278 0.000 2.130 116 L HA 0.046 4.386 4.340 0.000 0.000 0.200 116 L C 2.474 179.097 176.870 -0.411 0.000 1.075 116 L CA 0.360 54.956 54.840 -0.407 0.000 0.768 116 L CB -0.131 41.608 42.059 -0.534 0.000 0.933 116 L HN 0.089 nan 8.230 nan 0.000 0.451 117 I N 1.123 121.378 120.570 -0.524 0.000 2.194 117 I HA -0.379 3.791 4.170 0.000 0.000 0.246 117 I C 2.253 178.341 176.117 -0.048 0.000 1.093 117 I CA 2.033 63.157 61.300 -0.294 0.000 1.355 117 I CB -0.260 37.550 38.000 -0.316 0.000 1.046 117 I HN 0.543 nan 8.210 nan 0.000 0.413 118 N N 1.433 120.085 118.700 -0.079 0.000 2.270 118 N HA -0.121 4.619 4.740 0.000 0.000 0.181 118 N C 1.130 176.602 175.510 -0.062 0.000 1.016 118 N CA 0.720 53.753 53.050 -0.028 0.000 0.870 118 N CB -0.828 37.642 38.487 -0.029 0.000 0.979 118 N HN 0.369 nan 8.380 nan 0.000 0.431 122 G N 0.738 109.522 108.800 -0.027 0.000 2.776 122 G HA2 0.019 3.979 3.960 0.000 0.000 0.209 122 G HA3 0.019 3.979 3.960 0.000 0.000 0.209 122 G C 0.950 175.799 174.900 -0.086 0.000 1.145 122 G CA 0.474 45.545 45.100 -0.048 0.000 0.791 122 G HN 0.158 nan 8.290 nan 0.000 0.530 123 L N -0.015 121.134 121.223 -0.125 0.000 2.445 123 L HA 0.110 4.450 4.340 0.000 0.000 0.207 123 L C 2.197 178.977 176.870 -0.150 0.000 1.053 123 L CA 0.275 55.010 54.840 -0.175 0.000 0.841 123 L CB 0.197 42.109 42.059 -0.246 0.000 1.074 123 L HN 0.120 nan 8.230 nan 0.000 0.479 124 V N -2.247 117.584 119.914 -0.139 0.000 3.490 124 V HA 0.224 4.344 4.120 0.000 0.000 0.315 124 V C -0.051 176.087 176.094 0.074 0.000 1.284 124 V CA 0.169 62.420 62.300 -0.082 0.000 1.233 124 V CB -0.788 30.894 31.823 -0.235 0.000 1.101 124 V HN 0.405 nan 8.190 nan 0.000 0.425 125 E N 0.000 120.221 120.200 0.035 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.434 56.400 0.057 0.000 0.976 125 E CB 0.000 29.759 29.700 0.097 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440