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_D 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 0.000 174.746 174.700 0.076 0.000 1.109 5 T CA 0.000 62.137 62.100 0.061 0.000 1.349 5 T CB 0.000 68.915 68.868 0.079 0.000 0.612 6 P HA 0.093 nan 4.420 nan 0.000 0.215 6 P C 1.471 178.854 177.300 0.137 0.000 1.157 6 P CA 0.689 63.850 63.100 0.101 0.000 0.856 6 P CB -0.148 31.614 31.700 0.104 0.000 0.786 7 F N 1.880 121.856 119.950 0.044 0.000 2.126 7 F HA -0.197 4.330 4.527 0.000 0.000 0.299 7 F C 1.641 177.501 175.800 0.101 0.000 1.096 7 F CA 1.770 59.810 58.000 0.068 0.000 1.255 7 F CB -0.471 38.551 39.000 0.037 0.000 0.997 7 F HN -0.190 nan 8.300 nan 0.000 0.479 8 D N 0.560 121.023 120.400 0.105 0.000 2.149 8 D HA -0.211 4.429 4.640 0.000 0.000 0.198 8 D C 2.334 178.639 176.300 0.009 0.000 0.990 8 D CA 1.402 55.428 54.000 0.043 0.000 0.839 8 D CB -0.680 40.158 40.800 0.065 0.000 0.948 8 D HN 0.411 nan 8.370 nan 0.000 0.460 9 A N 0.523 123.341 122.820 -0.004 0.000 1.873 9 A HA -0.123 4.197 4.320 0.000 0.000 0.215 9 A C 2.127 179.671 177.584 -0.067 0.000 1.186 9 A CA 1.051 53.077 52.037 -0.020 0.000 0.616 9 A CB -0.801 18.197 19.000 -0.004 0.000 0.823 9 A HN 0.250 nan 8.150 nan 0.000 0.442 10 L N -0.919 120.236 121.223 -0.113 0.000 2.046 10 L HA -0.153 4.187 4.340 0.000 0.000 0.208 10 L C 2.294 179.038 176.870 -0.211 0.000 1.077 10 L CA 2.044 56.788 54.840 -0.160 0.000 0.747 10 L CB -0.696 41.260 42.059 -0.172 0.000 0.896 10 L HN 0.687 nan 8.230 nan 0.000 0.432 11 W N -0.066 120.903 121.300 -0.553 0.000 2.338 11 W HA -0.239 4.421 4.660 0.000 0.000 0.304 11 W C 2.217 178.594 176.519 -0.237 0.000 1.212 11 W CA 1.560 58.636 57.345 -0.448 0.000 1.264 11 W CB -0.050 29.127 29.460 -0.472 0.000 1.142 11 W HN 0.307 nan 8.180 nan 0.000 0.512 12 Q N 0.565 120.343 119.800 -0.037 0.000 2.119 12 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 12 Q C 1.315 177.199 176.000 -0.195 0.000 0.972 12 Q CA 1.133 56.878 55.803 -0.097 0.000 0.847 12 Q CB -0.550 28.172 28.738 -0.026 0.000 0.903 12 Q HN 0.312 nan 8.270 nan 0.000 0.433 16 A N 0.628 123.255 122.820 -0.323 0.000 1.940 16 A HA -0.169 4.151 4.320 0.000 0.000 0.219 16 A C 1.979 179.368 177.584 -0.326 0.000 1.176 16 A CA 1.683 53.561 52.037 -0.265 0.000 0.631 16 A CB -0.480 18.384 19.000 -0.227 0.000 0.814 16 A HN 0.361 nan 8.150 nan 0.000 0.446 17 R N -1.407 118.765 120.500 -0.547 0.000 2.316 17 R HA 0.043 4.383 4.340 0.000 0.000 0.202 17 R C 1.393 177.418 176.300 -0.459 0.000 1.029 17 R CA 0.668 56.371 56.100 -0.662 0.000 1.018 17 R CB -0.310 29.151 30.300 -1.398 0.000 0.888 17 R HN 0.793 nan 8.270 nan 0.000 0.471 18 G N -0.016 108.597 108.800 -0.313 0.000 2.176 18 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 18 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 18 G C -0.208 174.746 174.900 0.089 0.000 0.979 18 G CA -0.196 44.855 45.100 -0.081 0.000 0.641 18 G HN 0.157 nan 8.290 nan 0.000 0.530 19 W N 1.896 123.128 121.300 -0.113 0.000 2.158 19 W HA 0.527 5.187 4.660 0.000 0.000 0.339 19 W C 1.122 177.535 176.519 -0.176 0.000 1.294 19 W CA 0.180 57.447 57.345 -0.130 0.000 1.231 19 W CB -0.148 29.198 29.460 -0.190 0.000 1.143 19 W HN 0.434 nan 8.180 nan 0.000 0.571 20 T N 0.758 115.355 114.554 0.072 0.000 2.799 20 T HA 0.466 4.816 4.350 0.000 0.000 0.286 20 T C -2.466 172.129 174.700 -0.176 0.000 0.973 20 T CA -2.417 59.659 62.100 -0.040 0.000 1.035 20 T CB 1.662 70.558 68.868 0.047 0.000 0.932 20 T HN -0.036 nan 8.240 nan 0.000 0.469 21 P HA 0.381 nan 4.420 nan 0.000 0.268 21 P C -0.810 176.457 177.300 -0.056 0.000 1.205 21 P CA -0.500 62.607 63.100 0.011 0.000 0.771 21 P CB 0.821 32.662 31.700 0.234 0.000 0.858 22 V N 2.155 122.040 119.914 -0.050 0.000 2.971 22 V HA 0.639 4.759 4.120 0.000 0.000 0.309 22 V C -0.786 175.294 176.094 -0.022 0.000 1.130 22 V CA -0.437 61.788 62.300 -0.125 0.000 0.964 22 V CB 2.357 33.952 31.823 -0.381 0.000 1.029 22 V HN 0.699 nan 8.190 nan 0.000 0.427 23 S N 3.733 119.431 115.700 -0.003 0.000 2.621 23 S HA 0.502 4.972 4.470 0.000 0.000 0.302 23 S C 0.728 175.342 174.600 0.023 0.000 1.093 23 S CA -0.227 57.984 58.200 0.018 0.000 1.017 23 S CB 1.750 64.965 63.200 0.026 0.000 1.077 23 S HN 0.856 nan 8.310 nan 0.000 0.517 24 E N 1.596 121.816 120.200 0.034 0.000 2.097 24 E HA -0.189 4.161 4.350 0.000 0.000 0.196 24 E C 1.953 178.583 176.600 0.050 0.000 1.000 24 E CA 2.047 58.478 56.400 0.052 0.000 0.804 24 E CB -0.563 29.168 29.700 0.051 0.000 0.740 24 E HN 0.825 nan 8.360 nan 0.000 0.454 25 S N -0.185 115.538 115.700 0.038 0.000 2.469 25 S HA -0.060 4.410 4.470 0.000 0.000 0.238 25 S C 1.732 176.360 174.600 0.046 0.000 0.998 25 S CA 0.637 58.859 58.200 0.036 0.000 0.957 25 S CB -0.123 63.094 63.200 0.029 0.000 0.764 25 S HN 0.202 nan 8.310 nan 0.000 0.514 26 R N -0.528 120.004 120.500 0.054 0.000 2.476 26 R HA 0.352 4.692 4.340 0.000 0.000 0.276 26 R C 1.548 177.911 176.300 0.106 0.000 0.941 26 R CA -0.051 56.093 56.100 0.073 0.000 1.088 26 R CB -0.276 30.066 30.300 0.071 0.000 1.216 26 R HN 0.337 nan 8.270 nan 0.000 0.533 27 L N 2.159 123.437 121.223 0.092 0.000 2.013 27 L HA -0.218 4.122 4.340 0.000 0.000 0.212 27 L C 1.491 178.454 176.870 0.155 0.000 1.073 27 L CA 2.045 56.958 54.840 0.122 0.000 0.753 27 L CB -0.422 41.701 42.059 0.107 0.000 0.890 27 L HN 0.070 nan 8.230 nan 0.000 0.432 28 D N -0.356 120.111 120.400 0.112 0.000 2.123 28 D HA -0.201 4.439 4.640 0.000 0.000 0.196 28 D C 1.773 178.114 176.300 0.069 0.000 0.992 28 D CA 1.637 55.688 54.000 0.085 0.000 0.833 28 D CB -0.199 40.641 40.800 0.067 0.000 0.954 28 D HN 0.476 nan 8.370 nan 0.000 0.455 29 D N -0.301 120.150 120.400 0.085 0.000 2.117 29 D HA -0.141 4.499 4.640 0.000 0.000 0.197 29 D C 1.863 178.211 176.300 0.080 0.000 0.987 29 D CA 0.523 54.565 54.000 0.070 0.000 0.829 29 D CB -0.447 40.400 40.800 0.078 0.000 0.961 29 D HN 0.339 nan 8.370 nan 0.000 0.460 30 W N 1.174 122.450 121.300 -0.040 0.000 2.355 30 W HA -0.157 4.503 4.660 0.000 0.000 0.309 30 W C 1.948 178.414 176.519 -0.088 0.000 1.206 30 W CA 0.709 58.020 57.345 -0.056 0.000 1.284 30 W CB -0.454 28.965 29.460 -0.068 0.000 1.145 30 W HN -0.117 nan 8.180 nan 0.000 0.502 31 L N 0.958 122.144 121.223 -0.062 0.000 2.042 31 L HA -0.232 4.108 4.340 0.000 0.000 0.210 31 L C 2.904 179.608 176.870 -0.276 0.000 1.076 31 L CA 2.769 57.437 54.840 -0.286 0.000 0.749 31 L CB -1.798 40.168 42.059 -0.154 0.000 0.893 31 L HN 0.297 nan 8.230 nan 0.000 0.432 32 T N -2.393 112.071 114.554 -0.150 0.000 2.929 32 T HA -0.208 4.142 4.350 0.000 0.000 0.271 32 T C 1.406 176.007 174.700 -0.164 0.000 1.085 32 T CA 1.203 63.235 62.100 -0.115 0.000 1.125 32 T CB -0.352 68.484 68.868 -0.053 0.000 0.874 32 T HN 0.485 nan 8.240 nan 0.000 0.494 33 Q N 1.064 120.716 119.800 -0.247 0.000 2.204 33 Q HA 0.642 4.982 4.340 0.000 0.000 0.209 33 Q C 0.458 176.227 176.000 -0.386 0.000 0.861 33 Q CA 0.019 55.672 55.803 -0.250 0.000 0.971 33 Q CB 0.030 28.655 28.738 -0.189 0.000 1.095 33 Q HN 0.495 nan 8.270 nan 0.000 0.486 34 A N 1.331 123.848 122.820 -0.505 0.000 3.307 34 A HA 0.391 4.711 4.320 0.000 0.000 0.289 34 A C -2.170 175.179 177.584 -0.390 0.000 1.138 34 A CA -0.902 50.788 52.037 -0.579 0.000 0.860 34 A CB 0.753 19.019 19.000 -1.224 0.000 1.318 34 A HN 0.129 nan 8.150 nan 0.000 0.551 35 P HA -0.152 nan 4.420 nan 0.000 0.216 35 P C -0.186 177.079 177.300 -0.059 0.000 1.150 35 P CA 1.415 64.452 63.100 -0.106 0.000 0.843 35 P CB 0.031 31.682 31.700 -0.080 0.000 0.787 36 D N -0.147 120.190 120.400 -0.104 0.000 2.460 36 D HA 0.550 5.190 4.640 0.000 0.000 0.232 36 D C 0.378 176.724 176.300 0.076 0.000 1.079 36 D CA -0.252 53.675 54.000 -0.121 0.000 0.864 36 D CB 0.989 41.578 40.800 -0.352 0.000 1.048 36 D HN 0.083 nan 8.370 nan 0.000 0.523 37 G N 0.182 109.165 108.800 0.305 0.000 2.727 37 G HA2 0.659 4.619 3.960 0.000 0.000 0.289 37 G HA3 0.659 4.619 3.960 0.000 0.000 0.289 37 G C -1.512 173.697 174.900 0.515 0.000 1.418 37 G CA -0.602 44.755 45.100 0.429 0.000 0.818 37 G HN 0.304 nan 8.290 nan 0.000 0.486 38 V N -0.453 119.674 119.914 0.355 0.000 2.808 38 V HA 0.563 4.683 4.120 0.000 0.000 0.308 38 V C -0.740 175.340 176.094 -0.022 0.000 1.099 38 V CA -0.641 61.724 62.300 0.109 0.000 0.920 38 V CB 1.998 33.693 31.823 -0.213 0.000 1.014 38 V HN 0.654 nan 8.190 nan 0.000 0.425 39 V N 5.461 125.348 119.914 -0.045 0.000 2.378 39 V HA 0.463 4.583 4.120 0.000 0.000 0.288 39 V C -0.660 175.306 176.094 -0.213 0.000 1.016 39 V CA -0.640 61.542 62.300 -0.197 0.000 0.840 39 V CB 1.541 33.264 31.823 -0.166 0.000 0.994 39 V HN 0.556 nan 8.190 nan 0.000 0.431 40 L N 6.431 127.503 121.223 -0.252 0.000 2.260 40 L HA 0.467 4.807 4.340 0.000 0.000 0.289 40 L C -0.102 176.651 176.870 -0.194 0.000 1.057 40 L CA 0.072 54.782 54.840 -0.217 0.000 0.811 40 L CB 0.821 42.764 42.059 -0.193 0.000 1.184 40 L HN 0.449 nan 8.230 nan 0.000 0.429 41 L N 2.894 123.930 121.223 -0.313 0.000 2.272 41 L HA 0.545 4.885 4.340 0.000 0.000 0.289 41 L C 0.361 176.879 176.870 -0.587 0.000 1.032 41 L CA -0.121 54.402 54.840 -0.528 0.000 0.810 41 L CB 1.314 42.830 42.059 -0.905 0.000 1.205 41 L HN 0.589 nan 8.230 nan 0.000 0.422 42 S N 0.961 116.483 115.700 -0.295 0.000 2.689 42 S HA 0.684 5.154 4.470 0.000 0.000 0.306 42 S C -0.440 174.206 174.600 0.076 0.000 1.104 42 S CA -0.570 57.600 58.200 -0.050 0.000 0.973 42 S CB 2.253 65.632 63.200 0.298 0.000 1.121 42 S HN 0.596 nan 8.310 nan 0.000 0.523 43 S N 0.434 116.237 115.700 0.172 0.000 2.751 43 S HA 0.393 4.863 4.470 0.000 0.000 0.310 43 S C -1.125 173.512 174.600 0.063 0.000 1.128 43 S CA -0.746 57.557 58.200 0.172 0.000 0.931 43 S CB 1.054 64.393 63.200 0.232 0.000 1.177 43 S HN 0.739 nan 8.310 nan 0.000 0.530 44 D N 1.590 121.997 120.400 0.012 0.000 2.401 44 D HA 0.165 4.805 4.640 0.000 0.000 0.254 44 D C -1.737 174.618 176.300 0.091 0.000 1.192 44 D CA -1.472 52.535 54.000 0.011 0.000 0.885 44 D CB 1.208 42.000 40.800 -0.015 0.000 1.147 44 D HN 0.040 nan 8.370 nan 0.000 0.478 45 P HA -0.121 nan 4.420 nan 0.000 0.221 45 P C 0.882 178.238 177.300 0.093 0.000 1.145 45 P CA 1.214 64.400 63.100 0.142 0.000 0.795 45 P CB 0.415 32.223 31.700 0.179 0.000 0.775 46 K N -0.647 119.801 120.400 0.079 0.000 2.001 46 K HA -0.130 4.190 4.320 0.000 0.000 0.208 46 K C 2.308 178.934 176.600 0.044 0.000 1.048 46 K CA 1.172 57.492 56.287 0.054 0.000 0.932 46 K CB -0.335 32.191 32.500 0.043 0.000 0.715 46 K HN -0.129 nan 8.250 nan 0.000 0.437 47 R N 0.911 121.436 120.500 0.040 0.000 2.083 47 R HA -0.083 4.257 4.340 0.000 0.000 0.237 47 R C 0.500 176.824 176.300 0.040 0.000 1.137 47 R CA 1.771 57.892 56.100 0.033 0.000 0.951 47 R CB -0.333 29.984 30.300 0.028 0.000 0.851 47 R HN 0.173 nan 8.270 nan 0.000 0.434 48 T N 0.309 114.895 114.554 0.055 0.000 3.038 48 T HA 0.338 4.688 4.350 0.000 0.000 0.344 48 T C -2.422 172.318 174.700 0.067 0.000 1.054 48 T CA -2.061 60.073 62.100 0.057 0.000 1.092 48 T CB 1.602 70.509 68.868 0.065 0.000 1.031 48 T HN 0.093 nan 8.240 nan 0.000 0.482 49 P HA 0.042 nan 4.420 nan 0.000 0.250 49 P C 0.662 177.997 177.300 0.058 0.000 1.239 49 P CA 0.383 63.518 63.100 0.058 0.000 0.756 49 P CB 0.368 32.096 31.700 0.045 0.000 1.013 50 E N -0.216 120.019 120.200 0.059 0.000 2.250 50 E HA -0.010 4.340 4.350 0.000 0.000 0.192 50 E C 1.985 178.625 176.600 0.067 0.000 0.986 50 E CA 0.508 56.941 56.400 0.055 0.000 0.849 50 E CB -0.627 29.100 29.700 0.045 0.000 0.797 50 E HN 0.184 nan 8.360 nan 0.000 0.482 51 V N 1.527 121.493 119.914 0.086 0.000 2.828 51 V HA -0.175 3.945 4.120 0.000 0.000 0.260 51 V C 2.038 178.194 176.094 0.103 0.000 1.101 51 V CA 1.549 63.912 62.300 0.105 0.000 1.123 51 V CB -0.607 31.305 31.823 0.148 0.000 0.704 51 V HN 0.150 nan 8.190 nan 0.000 0.493 52 S N -0.198 115.554 115.700 0.087 0.000 2.446 52 S HA -0.092 4.378 4.470 0.000 0.000 0.225 52 S C 1.591 176.229 174.600 0.062 0.000 1.016 52 S CA 0.861 59.103 58.200 0.070 0.000 0.943 52 S CB -0.150 63.085 63.200 0.058 0.000 0.786 52 S HN 0.618 nan 8.310 nan 0.000 0.508 53 D N 1.469 121.907 120.400 0.063 0.000 2.183 53 D HA 0.024 4.664 4.640 0.000 0.000 0.205 53 D C 1.744 178.089 176.300 0.075 0.000 0.962 53 D CA 0.463 54.502 54.000 0.066 0.000 0.849 53 D CB -0.614 40.223 40.800 0.062 0.000 0.978 53 D HN 0.192 nan 8.370 nan 0.000 0.488 54 N N 0.941 119.682 118.700 0.067 0.000 2.049 54 N HA -0.153 4.587 4.740 0.000 0.000 0.198 54 N C -1.159 174.395 175.510 0.073 0.000 1.030 54 N CA 1.860 54.943 53.050 0.055 0.000 0.870 54 N CB -0.775 37.735 38.487 0.038 0.000 1.045 54 N HN 0.068 nan 8.380 nan 0.000 0.434 55 P HA -0.133 nan 4.420 nan 0.000 0.214 55 P C 0.363 177.814 177.300 0.251 0.000 1.169 55 P CA 1.066 64.296 63.100 0.217 0.000 0.908 55 P CB -0.140 31.689 31.700 0.215 0.000 0.791 59 G N 1.661 110.556 108.800 0.159 0.000 2.446 59 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 59 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 59 G C 1.264 176.317 174.900 0.255 0.000 1.168 59 G CA 1.228 46.496 45.100 0.281 0.000 0.771 59 G HN 0.294 nan 8.290 nan 0.000 0.551 60 E N 0.250 120.618 120.200 0.279 0.000 2.028 60 E HA -0.076 4.274 4.350 0.000 0.000 0.191 60 E C 2.512 179.146 176.600 0.056 0.000 0.988 60 E CA 0.607 57.225 56.400 0.363 0.000 0.799 60 E CB -0.837 29.133 29.700 0.449 0.000 0.755 60 E HN 0.348 nan 8.360 nan 0.000 0.447 61 L N 1.347 122.648 121.223 0.130 0.000 2.089 61 L HA -0.210 4.130 4.340 0.000 0.000 0.213 61 L C 2.233 179.062 176.870 -0.068 0.000 1.079 61 L CA 1.435 56.268 54.840 -0.013 0.000 0.758 61 L CB -0.512 41.425 42.059 -0.204 0.000 0.891 61 L HN 0.081 nan 8.230 nan 0.000 0.433 62 L N -0.613 120.513 121.223 -0.161 0.000 2.017 62 L HA -0.242 4.098 4.340 0.000 0.000 0.208 62 L C 2.537 179.481 176.870 0.124 0.000 1.073 62 L CA 1.621 56.316 54.840 -0.243 0.000 0.745 62 L CB -1.105 40.774 42.059 -0.299 0.000 0.894 62 L HN 0.592 nan 8.230 nan 0.000 0.432 63 H N -1.180 118.029 119.070 0.230 0.000 2.567 63 H HA -0.031 4.525 4.556 0.000 0.000 0.276 63 H C 1.078 176.566 175.328 0.266 0.000 1.016 63 H CA 0.381 56.588 56.048 0.265 0.000 1.186 63 H CB -0.080 29.795 29.762 0.188 0.000 1.351 63 H HN 0.406 nan 8.280 nan 0.000 0.605 64 E N 0.527 120.729 120.200 0.004 0.000 2.502 64 E HA 0.036 4.386 4.350 0.000 0.000 0.194 64 E C -0.520 175.969 176.600 -0.186 0.000 1.062 64 E CA 0.065 56.438 56.400 -0.045 0.000 0.867 64 E CB 0.118 29.797 29.700 -0.037 0.000 0.888 64 E HN 0.443 nan 8.360 nan 0.000 0.510 65 F N -0.293 119.835 119.950 0.297 0.000 2.646 65 F HA 0.301 4.828 4.527 0.000 0.000 0.336 65 F C -1.888 174.220 175.800 0.513 0.000 1.437 65 F CA -2.160 56.118 58.000 0.463 0.000 1.142 65 F CB 1.468 40.857 39.000 0.648 0.000 1.530 65 F HN -0.140 nan 8.300 nan 0.000 0.591 66 P HA -0.157 nan 4.420 nan 0.000 0.221 66 P C 1.019 178.407 177.300 0.146 0.000 1.145 66 P CA 1.381 64.647 63.100 0.276 0.000 0.795 66 P CB 0.204 32.010 31.700 0.175 0.000 0.775 67 D N -2.091 118.364 120.400 0.092 0.000 2.354 67 D HA -0.154 4.486 4.640 0.000 0.000 0.216 67 D C 0.241 176.247 176.300 -0.490 0.000 0.970 67 D CA 1.202 55.072 54.000 -0.215 0.000 0.905 67 D CB -0.252 40.345 40.800 -0.339 0.000 0.903 67 D HN 0.300 nan 8.370 nan 0.000 0.508 68 Y N -0.544 119.632 120.300 -0.207 0.000 2.549 68 Y HA 0.250 4.800 4.550 0.000 0.000 0.339 68 Y C 1.009 176.631 175.900 -0.464 0.000 1.053 68 Y CA -1.025 56.751 58.100 -0.539 0.000 1.105 68 Y CB 1.653 39.348 38.460 -1.275 0.000 1.258 68 Y HN -0.396 nan 8.280 nan 0.000 0.478 69 T N 2.845 117.255 114.554 -0.240 0.000 3.540 69 T HA 0.186 4.536 4.350 0.000 0.000 0.269 69 T C -0.689 173.995 174.700 -0.027 0.000 1.481 69 T CA -0.481 61.562 62.100 -0.094 0.000 1.224 69 T CB -1.103 67.719 68.868 -0.076 0.000 1.192 69 T HN 0.454 nan 8.240 nan 0.000 0.756 70 W N 2.159 123.527 121.300 0.113 0.000 2.314 70 W HA 0.175 4.835 4.660 0.000 0.000 0.339 70 W C 0.850 177.402 176.519 0.055 0.000 1.293 70 W CA -0.581 56.804 57.345 0.067 0.000 1.288 70 W CB 0.347 29.847 29.460 0.066 0.000 1.186 70 W HN 0.337 nan 8.180 nan 0.000 0.566 71 Q N 1.724 121.739 119.800 0.360 0.000 2.305 71 Q HA 0.467 4.807 4.340 0.000 0.000 0.271 71 Q C -1.303 174.890 176.000 0.321 0.000 1.046 71 Q CA -0.747 55.222 55.803 0.278 0.000 0.798 71 Q CB 2.521 31.349 28.738 0.149 0.000 1.286 71 Q HN 0.266 nan 8.270 nan 0.000 0.435 72 V N 1.630 121.624 119.914 0.134 0.000 2.483 72 V HA 0.833 4.953 4.120 0.000 0.000 0.295 72 V C -0.439 175.517 176.094 -0.230 0.000 1.035 72 V CA -0.554 61.602 62.300 -0.239 0.000 0.896 72 V CB 1.381 32.547 31.823 -1.095 0.000 0.986 72 V HN 0.824 nan 8.190 nan 0.000 0.447 73 A N 5.828 128.368 122.820 -0.467 0.000 2.374 73 A HA 0.980 5.300 4.320 0.000 0.000 0.317 73 A C -0.748 176.563 177.584 -0.454 0.000 1.094 73 A CA -0.663 50.948 52.037 -0.710 0.000 0.765 73 A CB 1.407 19.472 19.000 -1.559 0.000 1.268 73 A HN 1.000 nan 8.150 nan 0.000 0.438 74 I N -1.048 119.330 120.570 -0.319 0.000 2.582 74 I HA 0.864 5.034 4.170 0.000 0.000 0.292 74 I C -0.180 175.978 176.117 0.069 0.000 1.066 74 I CA -0.956 60.259 61.300 -0.141 0.000 1.053 74 I CB 2.198 40.083 38.000 -0.191 0.000 1.241 74 I HN 0.662 nan 8.210 nan 0.000 0.421 75 A N 3.736 126.670 122.820 0.190 0.000 2.350 75 A HA 0.687 5.007 4.320 0.000 0.000 0.324 75 A C -0.636 177.206 177.584 0.431 0.000 1.118 75 A CA -0.585 51.608 52.037 0.260 0.000 0.783 75 A CB 1.067 20.104 19.000 0.062 0.000 1.236 75 A HN 0.895 nan 8.150 nan 0.000 0.457 76 D N 1.162 121.692 120.400 0.216 0.000 2.380 76 D HA 0.174 4.814 4.640 0.000 0.000 0.254 76 D C 1.147 177.379 176.300 -0.113 0.000 1.288 76 D CA -0.399 53.588 54.000 -0.022 0.000 1.008 76 D CB 0.064 40.619 40.800 -0.408 0.000 1.099 76 D HN 0.300 nan 8.370 nan 0.000 0.537 77 L N -0.897 120.078 121.223 -0.413 0.000 2.012 77 L HA -0.191 4.149 4.340 0.000 0.000 0.210 77 L C 2.318 179.109 176.870 -0.132 0.000 1.073 77 L CA 1.700 56.335 54.840 -0.342 0.000 0.748 77 L CB -0.631 41.138 42.059 -0.483 0.000 0.891 77 L HN 0.368 nan 8.230 nan 0.000 0.431 78 E N -0.409 119.714 120.200 -0.127 0.000 2.047 78 E HA -0.181 4.169 4.350 0.000 0.000 0.191 78 E C 2.289 178.880 176.600 -0.014 0.000 0.987 78 E CA 0.787 57.151 56.400 -0.061 0.000 0.799 78 E CB -0.206 29.454 29.700 -0.067 0.000 0.752 78 E HN 0.307 nan 8.360 nan 0.000 0.449 79 Q N 0.137 119.928 119.800 -0.016 0.000 2.167 79 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 79 Q C 2.245 178.274 176.000 0.047 0.000 0.970 79 Q CA 0.947 56.761 55.803 0.018 0.000 0.855 79 Q CB -0.303 28.447 28.738 0.020 0.000 0.911 79 Q HN 0.160 nan 8.270 nan 0.000 0.438 80 S N 1.127 116.859 115.700 0.054 0.000 2.382 80 S HA -0.136 4.334 4.470 0.000 0.000 0.228 80 S C 1.730 176.483 174.600 0.254 0.000 1.027 80 S CA 1.063 59.314 58.200 0.085 0.000 0.991 80 S CB -0.038 63.179 63.200 0.028 0.000 0.823 80 S HN 0.451 nan 8.310 nan 0.000 0.469 81 E N 1.274 121.599 120.200 0.209 0.000 2.106 81 E HA -0.043 4.307 4.350 0.000 0.000 0.192 81 E C 2.365 179.019 176.600 0.090 0.000 0.984 81 E CA 0.881 57.370 56.400 0.148 0.000 0.806 81 E CB -0.230 29.505 29.700 0.058 0.000 0.750 81 E HN 0.499 nan 8.360 nan 0.000 0.458 82 A N 1.624 124.488 122.820 0.074 0.000 1.845 82 A HA -0.176 4.144 4.320 0.000 0.000 0.215 82 A C 2.224 179.856 177.584 0.081 0.000 1.195 82 A CA 1.144 53.215 52.037 0.057 0.000 0.616 82 A CB -0.717 18.309 19.000 0.043 0.000 0.832 82 A HN 0.114 nan 8.150 nan 0.000 0.443 83 I N -0.175 120.462 120.570 0.111 0.000 2.208 83 I HA -0.245 3.925 4.170 0.000 0.000 0.245 83 I C 2.700 178.962 176.117 0.242 0.000 1.097 83 I CA 1.193 62.606 61.300 0.188 0.000 1.363 83 I CB -0.712 37.365 38.000 0.127 0.000 1.051 83 I HN 0.434 nan 8.210 nan 0.000 0.413 84 G N 0.555 109.462 108.800 0.179 0.000 2.446 84 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 84 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 84 G C 1.238 176.073 174.900 -0.108 0.000 1.168 84 G CA 1.060 46.239 45.100 0.132 0.000 0.771 84 G HN 0.286 nan 8.290 nan 0.000 0.551 85 D N -0.058 120.267 120.400 -0.125 0.000 2.158 85 D HA -0.115 4.525 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 0.831 54.747 54.000 -0.141 0.000 0.846 85 D CB -0.243 40.561 40.800 0.008 0.000 0.941 85 D HN 0.390 nan 8.370 nan 0.000 0.456 86 R N -0.622 119.853 120.500 -0.041 0.000 2.148 86 R HA -0.054 4.286 4.340 0.000 0.000 0.227 86 R C 1.149 177.242 176.300 -0.344 0.000 1.103 86 R CA 0.814 56.812 56.100 -0.170 0.000 0.983 86 R CB -0.114 30.068 30.300 -0.197 0.000 0.874 86 R HN 0.149 nan 8.270 nan 0.000 0.451 87 F N -0.880 118.992 119.950 -0.129 0.000 2.678 87 F HA 0.352 4.879 4.527 0.000 0.000 0.305 87 F C 1.334 177.075 175.800 -0.098 0.000 1.090 87 F CA 0.436 58.339 58.000 -0.162 0.000 1.272 87 F CB 1.392 40.238 39.000 -0.258 0.000 1.060 87 F HN 0.231 nan 8.300 nan 0.000 0.576 88 G N 0.956 109.740 108.800 -0.028 0.000 2.148 88 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 88 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 88 G C 0.292 175.078 174.900 -0.191 0.000 0.981 88 G CA 0.015 45.099 45.100 -0.027 0.000 0.670 88 G HN 0.612 nan 8.290 nan 0.000 0.528 89 A N -0.114 122.547 122.820 -0.264 0.000 2.437 89 A HA 0.718 5.038 4.320 0.000 0.000 0.303 89 A C 0.237 177.609 177.584 -0.355 0.000 1.324 89 A CA -0.113 51.870 52.037 -0.090 0.000 0.983 89 A CB -0.163 18.925 19.000 0.146 0.000 1.142 89 A HN 0.624 nan 8.150 nan 0.000 0.541 90 F N 1.453 121.427 119.950 0.040 0.000 2.772 90 F HA 0.338 4.865 4.527 0.000 0.000 0.302 90 F C 0.887 176.616 175.800 -0.118 0.000 1.136 90 F CA -0.103 57.822 58.000 -0.127 0.000 1.322 90 F CB 0.508 39.458 39.000 -0.084 0.000 0.967 90 F HN 0.560 nan 8.300 nan 0.000 0.513 91 R N 0.980 121.557 120.500 0.128 0.000 2.576 91 R HA 0.357 4.697 4.340 0.000 0.000 0.283 91 R C -1.644 174.886 176.300 0.384 0.000 1.493 91 R CA -0.170 56.033 56.100 0.173 0.000 1.170 91 R CB -0.011 30.383 30.300 0.157 0.000 1.189 91 R HN 0.100 nan 8.270 nan 0.000 0.542 92 F N 3.506 123.478 119.950 0.037 0.000 2.399 92 F HA 0.537 5.064 4.527 0.000 0.000 0.328 92 F C -1.309 174.508 175.800 0.028 0.000 1.084 92 F CA -2.703 55.312 58.000 0.026 0.000 1.053 92 F CB 1.491 40.504 39.000 0.022 0.000 1.209 92 F HN 0.300 nan 8.300 nan 0.000 0.502 93 P HA 0.250 nan 4.420 nan 0.000 0.271 93 P C -1.299 176.001 177.300 0.001 0.000 1.218 93 P CA -0.163 62.960 63.100 0.038 0.000 0.780 93 P CB 0.908 32.622 31.700 0.023 0.000 0.901 94 A N 1.411 124.115 122.820 -0.192 0.000 2.515 94 A HA 0.798 5.118 4.320 0.000 0.000 0.296 94 A C -0.950 176.521 177.584 -0.189 0.000 1.094 94 A CA -0.409 51.555 52.037 -0.121 0.000 0.718 94 A CB 1.365 20.340 19.000 -0.041 0.000 1.307 94 A HN 0.406 nan 8.150 nan 0.000 0.408 95 T N 1.984 116.456 114.554 -0.137 0.000 2.965 95 T HA 0.443 4.793 4.350 0.000 0.000 0.306 95 T C -0.678 173.945 174.700 -0.128 0.000 0.991 95 T CA -0.222 61.780 62.100 -0.163 0.000 1.001 95 T CB 0.408 69.163 68.868 -0.188 0.000 0.984 95 T HN 0.485 nan 8.240 nan 0.000 0.446 96 L N 3.235 124.399 121.223 -0.099 0.000 2.331 96 L HA 0.581 4.921 4.340 0.000 0.000 0.278 96 L C -0.130 176.753 176.870 0.021 0.000 1.106 96 L CA -0.832 53.986 54.840 -0.036 0.000 0.824 96 L CB 0.895 42.915 42.059 -0.065 0.000 1.142 96 L HN 0.301 nan 8.230 nan 0.000 0.443 97 V N 3.572 123.409 119.914 -0.128 0.000 2.459 97 V HA 0.464 4.584 4.120 0.000 0.000 0.295 97 V C -0.538 175.432 176.094 -0.207 0.000 1.029 97 V CA -0.426 61.821 62.300 -0.090 0.000 0.874 97 V CB 1.557 33.252 31.823 -0.212 0.000 0.985 97 V HN 0.366 nan 8.190 nan 0.000 0.438 98 F N 1.567 121.597 119.950 0.134 0.000 2.529 98 F HA 0.676 5.203 4.527 0.000 0.000 0.320 98 F C 0.360 176.197 175.800 0.061 0.000 1.118 98 F CA -0.500 57.575 58.000 0.124 0.000 0.915 98 F CB 2.435 41.520 39.000 0.142 0.000 1.161 98 F HN 0.314 nan 8.300 nan 0.000 0.445 99 T N 1.322 115.955 114.554 0.132 0.000 2.848 99 T HA 0.521 4.871 4.350 0.000 0.000 0.285 99 T C 0.312 175.052 174.700 0.067 0.000 0.995 99 T CA -0.434 61.680 62.100 0.024 0.000 0.970 99 T CB 1.570 70.422 68.868 -0.028 0.000 0.976 99 T HN 1.025 nan 8.240 nan 0.000 0.441 100 G N 1.891 110.715 108.800 0.040 0.000 2.356 100 G HA2 -0.018 3.942 3.960 0.000 0.000 0.296 100 G HA3 -0.018 3.942 3.960 0.000 0.000 0.296 100 G C 1.191 176.122 174.900 0.053 0.000 1.022 100 G CA 0.602 45.718 45.100 0.028 0.000 0.961 100 G HN 1.897 nan 8.290 nan 0.000 0.510 101 G N -1.533 107.311 108.800 0.074 0.000 2.166 101 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 101 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 101 G C 0.144 175.170 174.900 0.211 0.000 0.986 101 G CA 0.759 45.925 45.100 0.111 0.000 0.683 101 G HN 1.160 nan 8.290 nan 0.000 0.527 102 N N -0.812 118.016 118.700 0.213 0.000 2.342 102 N HA 0.460 5.200 4.740 0.000 0.000 0.293 102 N C -0.621 174.995 175.510 0.178 0.000 1.026 102 N CA -0.819 52.351 53.050 0.200 0.000 0.857 102 N CB 1.354 39.898 38.487 0.095 0.000 1.256 102 N HN 0.277 nan 8.380 nan 0.000 0.484 103 Y N 2.772 123.063 120.300 -0.015 0.000 2.537 103 Y HA 0.064 4.614 4.550 0.000 0.000 0.339 103 Y C 0.945 176.683 175.900 -0.270 0.000 1.066 103 Y CA -0.144 57.699 58.100 -0.428 0.000 1.357 103 Y CB 0.398 38.713 38.460 -0.241 0.000 1.175 103 Y HN 0.499 nan 8.280 nan 0.000 0.525 104 R N 4.176 124.237 120.500 -0.732 0.000 2.206 104 R HA 0.353 4.693 4.340 0.000 0.000 0.198 104 R C 0.580 176.392 176.300 -0.813 0.000 0.986 104 R CA 0.654 56.396 56.100 -0.596 0.000 1.029 104 R CB 0.320 30.411 30.300 -0.347 0.000 0.966 104 R HN 0.954 nan 8.270 nan 0.000 0.487 105 G N -0.491 107.552 108.800 -1.262 0.000 2.352 105 G HA2 0.122 4.082 3.960 0.000 0.000 0.283 105 G HA3 0.122 4.082 3.960 0.000 0.000 0.283 105 G C -1.911 172.748 174.900 -0.401 0.000 1.308 105 G CA -0.215 44.379 45.100 -0.843 0.000 0.892 105 G HN 0.040 nan 8.290 nan 0.000 0.504 106 V N 0.210 120.035 119.914 -0.149 0.000 2.638 106 V HA 0.739 4.859 4.120 0.000 0.000 0.306 106 V C -0.722 175.328 176.094 -0.074 0.000 1.052 106 V CA -0.889 61.380 62.300 -0.051 0.000 0.885 106 V CB 1.440 33.303 31.823 0.067 0.000 0.999 106 V HN 0.798 nan 8.190 nan 0.000 0.424 107 L N 8.247 129.410 121.223 -0.101 0.000 2.261 107 L HA 0.560 4.900 4.340 0.000 0.000 0.289 107 L C 0.087 176.950 176.870 -0.011 0.000 1.059 107 L CA -0.244 54.540 54.840 -0.093 0.000 0.816 107 L CB 0.659 42.624 42.059 -0.156 0.000 1.191 107 L HN 0.813 nan 8.230 nan 0.000 0.431 108 N N 2.636 121.374 118.700 0.064 0.000 2.328 108 N HA 0.756 5.496 4.740 0.000 0.000 0.299 108 N C 0.018 175.637 175.510 0.182 0.000 1.179 108 N CA -0.010 53.107 53.050 0.112 0.000 0.793 108 N CB 2.371 40.931 38.487 0.123 0.000 1.366 108 N HN 0.631 nan 8.380 nan 0.000 0.493 109 G N -0.141 108.720 108.800 0.101 0.000 2.698 109 G HA2 -0.113 3.847 3.960 0.000 0.000 0.225 109 G HA3 -0.113 3.847 3.960 0.000 0.000 0.225 109 G C -1.209 173.631 174.900 -0.100 0.000 1.345 109 G CA -0.253 44.831 45.100 -0.026 0.000 0.871 109 G HN 0.937 nan 8.290 nan 0.000 0.540 110 I N 0.858 121.215 120.570 -0.356 0.000 2.447 110 I HA 0.730 4.900 4.170 0.000 0.000 0.287 110 I C -0.567 175.279 176.117 -0.451 0.000 1.023 110 I CA -1.005 60.158 61.300 -0.230 0.000 1.083 110 I CB 1.274 39.220 38.000 -0.091 0.000 1.245 110 I HN 0.779 nan 8.210 nan 0.000 0.434 111 H N 5.306 124.366 119.070 -0.017 0.000 2.894 111 H HA 0.629 5.185 4.556 0.000 0.000 0.368 111 H C -2.548 172.778 175.328 -0.003 0.000 1.181 111 H CA -2.133 53.906 56.048 -0.015 0.000 1.146 111 H CB 0.453 30.192 29.762 -0.038 0.000 1.839 111 H HN 0.363 nan 8.280 nan 0.000 0.557 112 P HA -0.107 nan 4.420 nan 0.000 0.268 112 P C 0.350 177.734 177.300 0.140 0.000 1.208 112 P CA -0.086 63.098 63.100 0.140 0.000 0.777 112 P CB 0.770 32.544 31.700 0.124 0.000 0.875 113 W N 2.585 123.914 121.300 0.049 0.000 2.321 113 W HA -0.266 4.394 4.660 0.000 0.000 0.306 113 W C 2.213 178.748 176.519 0.027 0.000 1.217 113 W CA 2.474 59.840 57.345 0.036 0.000 1.257 113 W CB -0.608 28.870 29.460 0.030 0.000 1.145 113 W HN 0.440 nan 8.180 nan 0.000 0.509 114 A N -0.554 122.460 122.820 0.325 0.000 1.972 114 A HA -0.211 4.109 4.320 0.000 0.000 0.219 114 A C 1.887 179.480 177.584 0.015 0.000 1.169 114 A CA 1.726 53.892 52.037 0.215 0.000 0.635 114 A CB -0.694 18.422 19.000 0.193 0.000 0.810 114 A HN 0.330 nan 8.150 nan 0.000 0.446 115 E N -0.658 119.538 120.200 -0.006 0.000 2.427 115 E HA 0.018 4.368 4.350 0.000 0.000 0.196 115 E C 1.697 178.178 176.600 -0.199 0.000 1.028 115 E CA 0.153 56.520 56.400 -0.055 0.000 0.864 115 E CB 0.012 29.735 29.700 0.037 0.000 0.813 115 E HN 0.677 nan 8.360 nan 0.000 0.514 116 L N 0.161 121.210 121.223 -0.289 0.000 2.130 116 L HA 0.042 4.382 4.340 0.000 0.000 0.200 116 L C 2.479 179.102 176.870 -0.412 0.000 1.075 116 L CA 0.363 54.956 54.840 -0.412 0.000 0.768 116 L CB -0.132 41.605 42.059 -0.536 0.000 0.933 116 L HN 0.090 nan 8.230 nan 0.000 0.451 117 I N 1.124 121.378 120.570 -0.526 0.000 2.194 117 I HA -0.382 3.788 4.170 0.000 0.000 0.246 117 I C 2.262 178.350 176.117 -0.049 0.000 1.093 117 I CA 2.051 63.173 61.300 -0.296 0.000 1.355 117 I CB -0.260 37.545 38.000 -0.325 0.000 1.046 117 I HN 0.543 nan 8.210 nan 0.000 0.413 118 N N 1.443 120.093 118.700 -0.083 0.000 2.270 118 N HA -0.124 4.616 4.740 0.000 0.000 0.181 118 N C 1.135 176.606 175.510 -0.064 0.000 1.016 118 N CA 0.744 53.776 53.050 -0.031 0.000 0.870 118 N CB -0.854 37.614 38.487 -0.033 0.000 0.979 118 N HN 0.371 nan 8.380 nan 0.000 0.431 122 G N 0.732 109.516 108.800 -0.027 0.000 2.776 122 G HA2 0.026 3.986 3.960 0.000 0.000 0.209 122 G HA3 0.026 3.986 3.960 0.000 0.000 0.209 122 G C 0.933 175.781 174.900 -0.087 0.000 1.145 122 G CA 0.473 45.544 45.100 -0.049 0.000 0.791 122 G HN 0.163 nan 8.290 nan 0.000 0.530 123 L N -0.170 120.978 121.223 -0.125 0.000 2.445 123 L HA 0.112 4.452 4.340 0.000 0.000 0.207 123 L C 2.394 179.173 176.870 -0.150 0.000 1.053 123 L CA 0.328 55.063 54.840 -0.175 0.000 0.841 123 L CB 0.235 42.147 42.059 -0.245 0.000 1.074 123 L HN 0.137 nan 8.230 nan 0.000 0.479 124 V N -3.407 116.424 119.914 -0.138 0.000 3.649 124 V HA 0.261 4.381 4.120 0.000 0.000 0.275 124 V C 0.118 176.257 176.094 0.075 0.000 1.281 124 V CA 0.253 62.503 62.300 -0.083 0.000 1.143 124 V CB -0.048 31.628 31.823 -0.245 0.000 0.892 124 V HN 0.372 nan 8.190 nan 0.000 0.441 125 E N 0.000 120.231 120.200 0.051 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.446 56.400 0.077 0.000 0.976 125 E CB 0.000 29.787 29.700 0.144 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440