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_J 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 0.000 174.745 174.700 0.075 0.000 1.109 5 T CA 0.000 62.137 62.100 0.062 0.000 1.349 5 T CB 0.000 68.923 68.868 0.092 0.000 0.612 6 P HA 0.138 nan 4.420 nan 0.000 0.224 6 P C 1.349 178.753 177.300 0.173 0.000 1.157 6 P CA 0.354 63.520 63.100 0.109 0.000 0.799 6 P CB -0.009 31.751 31.700 0.100 0.000 0.809 7 F N 1.770 121.746 119.950 0.043 0.000 2.234 7 F HA -0.141 4.386 4.527 0.000 0.000 0.299 7 F C 1.577 177.440 175.800 0.106 0.000 1.087 7 F CA 0.990 59.028 58.000 0.065 0.000 1.340 7 F CB -0.017 39.000 39.000 0.029 0.000 1.031 7 F HN -0.208 nan 8.300 nan 0.000 0.500 8 D N 0.819 121.165 120.400 -0.090 0.000 2.117 8 D HA -0.147 4.493 4.640 0.000 0.000 0.198 8 D C 2.369 178.647 176.300 -0.037 0.000 0.982 8 D CA 1.331 55.250 54.000 -0.136 0.000 0.828 8 D CB -0.644 40.126 40.800 -0.051 0.000 0.967 8 D HN 0.389 nan 8.370 nan 0.000 0.464 9 A N 1.057 123.878 122.820 0.002 0.000 1.845 9 A HA -0.147 4.173 4.320 0.000 0.000 0.215 9 A C 2.187 179.778 177.584 0.012 0.000 1.195 9 A CA 1.337 53.381 52.037 0.011 0.000 0.616 9 A CB -0.952 18.064 19.000 0.025 0.000 0.832 9 A HN 0.253 nan 8.150 nan 0.000 0.443 10 L N -0.666 120.588 121.223 0.052 0.000 2.013 10 L HA -0.199 4.141 4.340 0.000 0.000 0.212 10 L C 2.349 179.250 176.870 0.051 0.000 1.073 10 L CA 2.541 57.432 54.840 0.083 0.000 0.753 10 L CB -0.772 41.413 42.059 0.211 0.000 0.890 10 L HN 0.699 nan 8.230 nan 0.000 0.432 11 W N 0.010 121.159 121.300 -0.251 0.000 2.335 11 W HA -0.244 4.416 4.660 0.000 0.000 0.311 11 W C 2.273 178.688 176.519 -0.175 0.000 1.213 11 W CA 1.772 58.940 57.345 -0.294 0.000 1.274 11 W CB -0.256 28.826 29.460 -0.630 0.000 1.148 11 W HN 0.319 nan 8.180 nan 0.000 0.498 12 Q N 0.851 120.611 119.800 -0.066 0.000 2.124 12 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 12 Q C 1.317 177.196 176.000 -0.201 0.000 0.977 12 Q CA 1.218 56.938 55.803 -0.137 0.000 0.850 12 Q CB -0.467 28.250 28.738 -0.035 0.000 0.901 12 Q HN 0.336 nan 8.270 nan 0.000 0.429 16 A N 0.731 123.359 122.820 -0.319 0.000 2.076 16 A HA -0.144 4.176 4.320 0.000 0.000 0.220 16 A C 2.072 179.463 177.584 -0.323 0.000 1.160 16 A CA 1.797 53.674 52.037 -0.267 0.000 0.653 16 A CB -0.398 18.462 19.000 -0.233 0.000 0.801 16 A HN 0.421 nan 8.150 nan 0.000 0.455 17 R N -2.049 118.132 120.500 -0.530 0.000 2.246 17 R HA 0.220 4.560 4.340 0.000 0.000 0.199 17 R C 1.365 177.418 176.300 -0.413 0.000 0.984 17 R CA 0.623 56.344 56.100 -0.632 0.000 1.015 17 R CB 0.039 29.533 30.300 -1.344 0.000 0.930 17 R HN 0.675 nan 8.270 nan 0.000 0.475 18 G N -0.543 108.078 108.800 -0.299 0.000 2.179 18 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 18 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 18 G C -0.407 174.557 174.900 0.107 0.000 0.990 18 G CA -0.551 44.509 45.100 -0.066 0.000 0.646 18 G HN 0.081 nan 8.290 nan 0.000 0.517 19 W N 2.436 123.665 121.300 -0.117 0.000 2.223 19 W HA 0.487 5.147 4.660 0.000 0.000 0.334 19 W C 1.141 177.546 176.519 -0.188 0.000 1.334 19 W CA 0.329 57.586 57.345 -0.147 0.000 1.246 19 W CB -0.226 29.103 29.460 -0.217 0.000 1.184 19 W HN 0.350 nan 8.180 nan 0.000 0.563 20 T N 1.903 116.492 114.554 0.059 0.000 2.806 20 T HA 0.421 4.771 4.350 0.000 0.000 0.290 20 T C -2.411 172.200 174.700 -0.148 0.000 0.966 20 T CA -2.225 59.857 62.100 -0.030 0.000 1.060 20 T CB 1.551 70.453 68.868 0.057 0.000 0.927 20 T HN -0.016 nan 8.240 nan 0.000 0.485 21 P HA 0.439 nan 4.420 nan 0.000 0.275 21 P C -0.769 176.527 177.300 -0.007 0.000 1.227 21 P CA -0.502 62.658 63.100 0.100 0.000 0.781 21 P CB 0.941 32.825 31.700 0.306 0.000 0.906 22 V N 2.075 121.979 119.914 -0.016 0.000 3.114 22 V HA 0.747 4.867 4.120 0.000 0.000 0.308 22 V C -1.140 174.939 176.094 -0.025 0.000 1.168 22 V CA -0.526 61.716 62.300 -0.097 0.000 1.015 22 V CB 2.492 34.128 31.823 -0.311 0.000 1.050 22 V HN 0.697 nan 8.190 nan 0.000 0.433 23 S N 2.896 118.588 115.700 -0.014 0.000 2.548 23 S HA 0.482 4.952 4.470 0.000 0.000 0.286 23 S C 0.584 175.190 174.600 0.011 0.000 1.098 23 S CA -0.270 57.931 58.200 0.002 0.000 0.930 23 S CB 1.768 64.975 63.200 0.011 0.000 1.070 23 S HN 0.851 nan 8.310 nan 0.000 0.480 24 E N 1.932 122.144 120.200 0.021 0.000 2.136 24 E HA -0.188 4.162 4.350 0.000 0.000 0.202 24 E C 1.699 178.327 176.600 0.046 0.000 1.019 24 E CA 1.905 58.331 56.400 0.043 0.000 0.819 24 E CB -0.492 29.237 29.700 0.048 0.000 0.739 24 E HN 0.679 nan 8.360 nan 0.000 0.458 25 S N -0.202 115.520 115.700 0.036 0.000 2.370 25 S HA -0.111 4.359 4.470 0.000 0.000 0.226 25 S C 1.722 176.349 174.600 0.046 0.000 1.033 25 S CA 1.085 59.307 58.200 0.036 0.000 1.011 25 S CB -0.056 63.161 63.200 0.029 0.000 0.852 25 S HN 0.274 nan 8.310 nan 0.000 0.457 26 R N 0.407 120.937 120.500 0.050 0.000 2.317 26 R HA 0.180 4.520 4.340 0.000 0.000 0.208 26 R C 1.740 178.100 176.300 0.100 0.000 0.914 26 R CA -0.122 56.021 56.100 0.071 0.000 1.060 26 R CB -0.322 30.021 30.300 0.071 0.000 1.015 26 R HN 0.301 nan 8.270 nan 0.000 0.498 27 L N 2.138 123.410 121.223 0.082 0.000 1.989 27 L HA -0.188 4.153 4.340 0.000 0.000 0.211 27 L C 1.444 178.394 176.870 0.134 0.000 1.071 27 L CA 1.986 56.887 54.840 0.102 0.000 0.749 27 L CB -0.543 41.564 42.059 0.080 0.000 0.890 27 L HN 0.077 nan 8.230 nan 0.000 0.431 28 D N -0.538 119.924 120.400 0.104 0.000 2.123 28 D HA -0.238 4.402 4.640 0.000 0.000 0.196 28 D C 1.788 178.132 176.300 0.074 0.000 0.992 28 D CA 1.664 55.715 54.000 0.086 0.000 0.833 28 D CB -0.327 40.513 40.800 0.066 0.000 0.954 28 D HN 0.528 nan 8.370 nan 0.000 0.455 29 D N -0.470 119.981 120.400 0.085 0.000 2.178 29 D HA -0.129 4.511 4.640 0.000 0.000 0.201 29 D C 1.846 178.195 176.300 0.082 0.000 0.980 29 D CA 0.555 54.598 54.000 0.072 0.000 0.842 29 D CB 0.024 40.870 40.800 0.077 0.000 0.948 29 D HN 0.301 nan 8.370 nan 0.000 0.472 30 W N 0.863 122.142 121.300 -0.035 0.000 2.444 30 W HA -0.101 4.559 4.660 0.000 0.000 0.308 30 W C 2.003 178.477 176.519 -0.076 0.000 1.183 30 W CA 0.330 57.645 57.345 -0.050 0.000 1.340 30 W CB -0.609 28.811 29.460 -0.067 0.000 1.138 30 W HN -0.147 nan 8.180 nan 0.000 0.510 31 L N 1.090 122.319 121.223 0.011 0.000 1.978 31 L HA -0.284 4.056 4.340 0.000 0.000 0.218 31 L C 2.773 179.527 176.870 -0.192 0.000 1.075 31 L CA 3.039 57.769 54.840 -0.184 0.000 0.767 31 L CB -1.900 40.086 42.059 -0.120 0.000 0.890 31 L HN 0.278 nan 8.230 nan 0.000 0.434 32 T N -2.098 112.404 114.554 -0.086 0.000 2.969 32 T HA -0.232 4.118 4.350 0.000 0.000 0.271 32 T C 1.228 175.856 174.700 -0.121 0.000 1.127 32 T CA 1.399 63.459 62.100 -0.066 0.000 1.102 32 T CB -0.466 68.388 68.868 -0.024 0.000 0.855 32 T HN 0.582 nan 8.240 nan 0.000 0.536 33 Q N 0.310 119.975 119.800 -0.224 0.000 2.139 33 Q HA 0.664 5.004 4.340 0.000 0.000 0.219 33 Q C 0.337 176.112 176.000 -0.374 0.000 0.805 33 Q CA -0.151 55.507 55.803 -0.243 0.000 1.024 33 Q CB 0.338 28.950 28.738 -0.210 0.000 1.163 33 Q HN 0.429 nan 8.270 nan 0.000 0.485 34 A N 1.754 124.294 122.820 -0.465 0.000 2.855 34 A HA 0.492 4.812 4.320 0.000 0.000 0.313 34 A C -2.155 175.257 177.584 -0.286 0.000 1.173 34 A CA -1.204 50.508 52.037 -0.541 0.000 0.753 34 A CB 0.964 19.220 19.000 -1.240 0.000 1.200 34 A HN 0.101 nan 8.150 nan 0.000 0.442 35 P HA -0.111 nan 4.420 nan 0.000 0.216 35 P C -0.339 176.963 177.300 0.003 0.000 1.153 35 P CA 1.389 64.461 63.100 -0.047 0.000 0.858 35 P CB 0.116 31.787 31.700 -0.049 0.000 0.789 36 D N 0.116 120.489 120.400 -0.044 0.000 2.441 36 D HA 0.498 5.138 4.640 0.000 0.000 0.231 36 D C 0.401 176.842 176.300 0.234 0.000 1.073 36 D CA -0.115 53.861 54.000 -0.040 0.000 0.850 36 D CB 1.550 42.092 40.800 -0.431 0.000 1.062 36 D HN 0.070 nan 8.370 nan 0.000 0.524 37 G N -0.070 108.997 108.800 0.445 0.000 2.605 37 G HA2 0.607 4.567 3.960 0.000 0.000 0.296 37 G HA3 0.607 4.567 3.960 0.000 0.000 0.296 37 G C -1.218 173.964 174.900 0.471 0.000 1.304 37 G CA -0.605 44.790 45.100 0.491 0.000 0.941 37 G HN 0.237 nan 8.290 nan 0.000 0.475 38 V N 0.577 120.644 119.914 0.255 0.000 2.569 38 V HA 0.453 4.573 4.120 0.000 0.000 0.301 38 V C -0.438 175.536 176.094 -0.201 0.000 1.044 38 V CA -0.635 61.620 62.300 -0.075 0.000 0.874 38 V CB 1.591 33.189 31.823 -0.374 0.000 1.002 38 V HN 0.621 nan 8.190 nan 0.000 0.424 39 V N 6.025 125.811 119.914 -0.214 0.000 2.435 39 V HA 0.521 4.641 4.120 0.000 0.000 0.290 39 V C -0.529 175.360 176.094 -0.341 0.000 1.030 39 V CA -0.677 61.416 62.300 -0.346 0.000 0.881 39 V CB 1.661 33.281 31.823 -0.338 0.000 0.983 39 V HN 0.576 nan 8.190 nan 0.000 0.445 40 L N 6.128 127.136 121.223 -0.360 0.000 2.276 40 L HA 0.510 4.850 4.340 0.000 0.000 0.286 40 L C -0.256 176.446 176.870 -0.280 0.000 1.024 40 L CA 0.122 54.774 54.840 -0.314 0.000 0.826 40 L CB 1.142 43.022 42.059 -0.300 0.000 1.211 40 L HN 0.455 nan 8.230 nan 0.000 0.422 41 L N 2.425 123.401 121.223 -0.412 0.000 2.282 41 L HA 0.615 4.955 4.340 0.000 0.000 0.288 41 L C 0.323 176.795 176.870 -0.662 0.000 1.033 41 L CA -0.135 54.351 54.840 -0.590 0.000 0.807 41 L CB 1.298 42.767 42.059 -0.982 0.000 1.209 41 L HN 0.569 nan 8.230 nan 0.000 0.423 42 S N 0.940 116.420 115.700 -0.366 0.000 2.726 42 S HA 0.649 5.119 4.470 0.000 0.000 0.308 42 S C -0.521 174.009 174.600 -0.117 0.000 1.115 42 S CA -0.598 57.474 58.200 -0.214 0.000 0.965 42 S CB 2.199 65.400 63.200 0.001 0.000 1.145 42 S HN 0.582 nan 8.310 nan 0.000 0.532 43 S N 1.020 116.681 115.700 -0.065 0.000 2.542 43 S HA 0.325 4.795 4.470 0.000 0.000 0.293 43 S C -1.142 173.368 174.600 -0.150 0.000 1.089 43 S CA -0.721 57.455 58.200 -0.040 0.000 0.961 43 S CB 1.320 64.569 63.200 0.083 0.000 1.062 43 S HN 0.746 nan 8.310 nan 0.000 0.483 44 D N 2.281 122.559 120.400 -0.203 0.000 2.662 44 D HA -0.001 4.639 4.640 0.000 0.000 0.233 44 D C -1.730 174.542 176.300 -0.047 0.000 1.129 44 D CA -0.801 53.092 54.000 -0.179 0.000 0.851 44 D CB 0.960 41.691 40.800 -0.114 0.000 1.152 44 D HN 0.110 nan 8.370 nan 0.000 0.507 45 P HA -0.072 nan 4.420 nan 0.000 0.225 45 P C 1.039 178.365 177.300 0.043 0.000 1.148 45 P CA 0.936 64.071 63.100 0.058 0.000 0.779 45 P CB 0.335 32.105 31.700 0.117 0.000 0.780 46 K N -0.634 119.787 120.400 0.035 0.000 2.062 46 K HA -0.081 4.239 4.320 0.000 0.000 0.205 46 K C 2.193 178.803 176.600 0.016 0.000 1.051 46 K CA 1.028 57.331 56.287 0.027 0.000 0.941 46 K CB -0.096 32.419 32.500 0.025 0.000 0.719 46 K HN -0.180 nan 8.250 nan 0.000 0.440 47 R N -0.098 120.406 120.500 0.007 0.000 2.236 47 R HA 0.020 4.360 4.340 0.000 0.000 0.208 47 R C -0.385 175.922 176.300 0.011 0.000 1.036 47 R CA 0.895 56.998 56.100 0.005 0.000 1.001 47 R CB 0.428 30.726 30.300 -0.004 0.000 0.896 47 R HN 0.041 nan 8.270 nan 0.000 0.464 48 T N -0.615 113.949 114.554 0.016 0.000 3.829 48 T HA 0.234 4.584 4.350 0.000 0.000 0.332 48 T C -2.577 172.139 174.700 0.026 0.000 0.845 48 T CA -1.438 60.674 62.100 0.020 0.000 1.010 48 T CB 1.444 70.327 68.868 0.024 0.000 1.051 48 T HN -0.074 nan 8.240 nan 0.000 0.465 49 P HA 0.001 nan 4.420 nan 0.000 0.221 49 P C 1.096 178.415 177.300 0.033 0.000 1.150 49 P CA 0.772 63.892 63.100 0.033 0.000 0.800 49 P CB 0.345 32.061 31.700 0.027 0.000 0.787 50 E N 0.230 120.444 120.200 0.024 0.000 2.333 50 E HA -0.096 4.254 4.350 0.000 0.000 0.200 50 E C 2.070 178.685 176.600 0.026 0.000 1.010 50 E CA 0.690 57.102 56.400 0.020 0.000 0.841 50 E CB -1.039 28.665 29.700 0.006 0.000 0.757 50 E HN 0.212 nan 8.360 nan 0.000 0.508 51 V N 1.217 121.152 119.914 0.035 0.000 2.407 51 V HA -0.233 3.887 4.120 0.000 0.000 0.248 51 V C 2.261 178.397 176.094 0.069 0.000 1.055 51 V CA 1.800 64.128 62.300 0.047 0.000 1.049 51 V CB -0.640 31.218 31.823 0.059 0.000 0.662 51 V HN 0.201 nan 8.190 nan 0.000 0.455 52 S N -0.156 115.586 115.700 0.070 0.000 2.419 52 S HA -0.222 4.248 4.470 0.000 0.000 0.235 52 S C 1.673 176.308 174.600 0.058 0.000 1.019 52 S CA 1.488 59.731 58.200 0.071 0.000 0.982 52 S CB -0.349 62.886 63.200 0.059 0.000 0.789 52 S HN 0.630 nan 8.310 nan 0.000 0.490 53 D N 0.885 121.314 120.400 0.050 0.000 2.289 53 D HA 0.063 4.703 4.640 0.000 0.000 0.207 53 D C 1.584 177.921 176.300 0.063 0.000 0.966 53 D CA 0.253 54.282 54.000 0.048 0.000 0.868 53 D CB -0.376 40.448 40.800 0.041 0.000 0.943 53 D HN 0.406 nan 8.370 nan 0.000 0.514 54 N N 0.725 119.462 118.700 0.062 0.000 2.060 54 N HA -0.163 4.577 4.740 0.000 0.000 0.195 54 N C -1.065 174.523 175.510 0.130 0.000 1.028 54 N CA 1.381 54.472 53.050 0.068 0.000 0.861 54 N CB -0.257 38.255 38.487 0.042 0.000 1.029 54 N HN 0.151 nan 8.380 nan 0.000 0.428 55 P HA -0.117 nan 4.420 nan 0.000 0.215 55 P C 0.339 177.756 177.300 0.195 0.000 1.157 55 P CA 0.889 64.146 63.100 0.262 0.000 0.874 55 P CB 0.062 31.815 31.700 0.088 0.000 0.790 59 G N 1.400 110.329 108.800 0.215 0.000 2.394 59 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 59 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 59 G C 1.206 176.241 174.900 0.226 0.000 1.176 59 G CA 0.750 46.011 45.100 0.268 0.000 0.786 59 G HN 0.260 nan 8.290 nan 0.000 0.533 60 E N 0.294 120.620 120.200 0.210 0.000 2.153 60 E HA -0.108 4.242 4.350 0.000 0.000 0.194 60 E C 2.443 179.279 176.600 0.393 0.000 0.988 60 E CA 0.573 57.124 56.400 0.252 0.000 0.811 60 E CB -0.371 29.473 29.700 0.240 0.000 0.746 60 E HN 0.388 nan 8.360 nan 0.000 0.466 61 L N 0.927 122.340 121.223 0.317 0.000 2.027 61 L HA -0.103 4.237 4.340 0.000 0.000 0.206 61 L C 2.240 179.303 176.870 0.322 0.000 1.074 61 L CA 1.396 56.412 54.840 0.293 0.000 0.745 61 L CB -0.518 41.590 42.059 0.081 0.000 0.898 61 L HN 0.046 nan 8.230 nan 0.000 0.433 62 L N -1.028 120.274 121.223 0.131 0.000 2.201 62 L HA -0.209 4.131 4.340 0.000 0.000 0.212 62 L C 2.563 179.700 176.870 0.444 0.000 1.105 62 L CA 1.134 56.014 54.840 0.067 0.000 0.775 62 L CB -0.965 40.982 42.059 -0.187 0.000 0.913 62 L HN 0.499 nan 8.230 nan 0.000 0.440 63 H N 0.769 120.031 119.070 0.320 0.000 2.495 63 H HA -0.084 4.472 4.556 0.000 0.000 0.287 63 H C 1.334 176.844 175.328 0.303 0.000 1.033 63 H CA 0.876 57.102 56.048 0.297 0.000 1.307 63 H CB 0.520 30.412 29.762 0.217 0.000 1.401 63 H HN 0.329 nan 8.280 nan 0.000 0.555 64 E N 0.008 120.475 120.200 0.445 0.000 2.494 64 E HA -0.013 4.337 4.350 0.000 0.000 0.193 64 E C -0.435 176.078 176.600 -0.145 0.000 1.074 64 E CA 0.117 56.627 56.400 0.184 0.000 0.867 64 E CB -0.039 29.781 29.700 0.200 0.000 0.924 64 E HN 0.383 nan 8.360 nan 0.000 0.502 65 F N -0.464 119.665 119.950 0.300 0.000 2.576 65 F HA 0.299 4.826 4.527 0.000 0.000 0.365 65 F C -1.899 174.118 175.800 0.361 0.000 1.506 65 F CA -2.052 56.184 58.000 0.395 0.000 1.113 65 F CB 1.299 40.683 39.000 0.640 0.000 1.293 65 F HN -0.124 nan 8.300 nan 0.000 0.540 66 P HA -0.142 nan 4.420 nan 0.000 0.231 66 P C 0.488 177.805 177.300 0.028 0.000 1.154 66 P CA 1.355 64.529 63.100 0.123 0.000 0.762 66 P CB 0.060 31.760 31.700 -0.001 0.000 0.790 67 D N -2.278 118.113 120.400 -0.015 0.000 2.178 67 D HA -0.145 4.495 4.640 0.000 0.000 0.201 67 D C 0.336 176.320 176.300 -0.527 0.000 0.980 67 D CA 1.283 55.073 54.000 -0.349 0.000 0.842 67 D CB -0.477 39.941 40.800 -0.637 0.000 0.948 67 D HN 0.285 nan 8.370 nan 0.000 0.472 68 Y N -0.890 119.221 120.300 -0.314 0.000 2.534 68 Y HA 0.363 4.913 4.550 0.000 0.000 0.329 68 Y C 1.137 176.730 175.900 -0.511 0.000 1.154 68 Y CA -1.224 56.527 58.100 -0.582 0.000 1.192 68 Y CB 0.920 38.685 38.460 -1.158 0.000 1.275 68 Y HN -0.383 nan 8.280 nan 0.000 0.491 69 T N 2.195 116.616 114.554 -0.221 0.000 3.467 69 T HA 0.117 4.467 4.350 0.000 0.000 0.232 69 T C -0.514 174.189 174.700 0.005 0.000 0.876 69 T CA -0.426 61.622 62.100 -0.086 0.000 0.939 69 T CB -1.305 67.525 68.868 -0.063 0.000 1.165 69 T HN 0.446 nan 8.240 nan 0.000 0.615 70 W N 2.139 123.518 121.300 0.132 0.000 2.560 70 W HA 0.034 4.694 4.660 0.000 0.000 0.335 70 W C 0.859 177.438 176.519 0.100 0.000 1.147 70 W CA -0.519 56.886 57.345 0.101 0.000 1.277 70 W CB 0.282 29.809 29.460 0.111 0.000 1.152 70 W HN 0.325 nan 8.180 nan 0.000 0.561 71 Q N 1.897 121.966 119.800 0.449 0.000 2.347 71 Q HA 0.505 4.845 4.340 0.000 0.000 0.271 71 Q C -1.183 175.091 176.000 0.457 0.000 1.064 71 Q CA -0.790 55.244 55.803 0.386 0.000 0.800 71 Q CB 2.626 31.492 28.738 0.213 0.000 1.304 71 Q HN 0.244 nan 8.270 nan 0.000 0.438 72 V N 1.241 121.293 119.914 0.230 0.000 2.555 72 V HA 0.846 4.966 4.120 0.000 0.000 0.302 72 V C -0.578 175.266 176.094 -0.416 0.000 1.038 72 V CA -0.697 61.461 62.300 -0.237 0.000 0.887 72 V CB 1.567 32.808 31.823 -0.970 0.000 0.991 72 V HN 0.835 nan 8.190 nan 0.000 0.434 73 A N 5.424 127.817 122.820 -0.711 0.000 2.374 73 A HA 0.971 5.291 4.320 0.000 0.000 0.317 73 A C -0.700 176.569 177.584 -0.525 0.000 1.094 73 A CA -0.666 50.846 52.037 -0.875 0.000 0.765 73 A CB 1.320 19.424 19.000 -1.494 0.000 1.268 73 A HN 1.026 nan 8.150 nan 0.000 0.438 74 I N -0.576 119.794 120.570 -0.333 0.000 2.478 74 I HA 0.792 4.962 4.170 0.000 0.000 0.287 74 I C -0.151 176.077 176.117 0.185 0.000 1.042 74 I CA -0.804 60.438 61.300 -0.096 0.000 1.067 74 I CB 1.849 39.773 38.000 -0.127 0.000 1.233 74 I HN 0.614 nan 8.210 nan 0.000 0.431 75 A N 4.355 127.273 122.820 0.164 0.000 2.324 75 A HA 0.665 4.985 4.320 0.000 0.000 0.330 75 A C -0.475 177.263 177.584 0.256 0.000 1.165 75 A CA -0.561 51.575 52.037 0.164 0.000 0.813 75 A CB 0.912 19.918 19.000 0.009 0.000 1.197 75 A HN 0.877 nan 8.150 nan 0.000 0.484 76 D N 1.351 121.796 120.400 0.076 0.000 2.433 76 D HA 0.227 4.867 4.640 0.000 0.000 0.255 76 D C 1.329 177.656 176.300 0.044 0.000 1.226 76 D CA -0.590 53.486 54.000 0.126 0.000 1.015 76 D CB 0.104 40.762 40.800 -0.237 0.000 1.091 76 D HN 0.311 nan 8.370 nan 0.000 0.527 77 L N -0.577 120.559 121.223 -0.145 0.000 1.997 77 L HA -0.319 4.021 4.340 0.000 0.000 0.227 77 L C 2.314 179.145 176.870 -0.066 0.000 1.087 77 L CA 2.157 56.850 54.840 -0.245 0.000 0.797 77 L CB -0.797 41.054 42.059 -0.346 0.000 0.902 77 L HN 0.441 nan 8.230 nan 0.000 0.441 78 E N -0.345 119.828 120.200 -0.045 0.000 2.012 78 E HA -0.252 4.098 4.350 0.000 0.000 0.197 78 E C 2.072 178.676 176.600 0.007 0.000 1.007 78 E CA 1.063 57.452 56.400 -0.019 0.000 0.816 78 E CB -0.391 29.296 29.700 -0.022 0.000 0.762 78 E HN 0.264 nan 8.360 nan 0.000 0.451 79 Q N 0.422 120.223 119.800 0.001 0.000 2.133 79 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 79 Q C 2.288 178.312 176.000 0.041 0.000 0.991 79 Q CA 1.867 57.678 55.803 0.014 0.000 0.867 79 Q CB -0.624 28.114 28.738 -0.000 0.000 0.911 79 Q HN 0.170 nan 8.270 nan 0.000 0.417 80 S N 0.235 115.969 115.700 0.056 0.000 2.402 80 S HA -0.202 4.268 4.470 0.000 0.000 0.233 80 S C 1.645 176.419 174.600 0.290 0.000 1.030 80 S CA 1.378 59.643 58.200 0.107 0.000 1.003 80 S CB -0.221 63.018 63.200 0.065 0.000 0.813 80 S HN 0.456 nan 8.310 nan 0.000 0.477 81 E N 1.136 121.451 120.200 0.192 0.000 2.028 81 E HA -0.094 4.256 4.350 0.000 0.000 0.191 81 E C 2.492 179.114 176.600 0.036 0.000 0.988 81 E CA 0.985 57.423 56.400 0.065 0.000 0.799 81 E CB -0.300 29.396 29.700 -0.006 0.000 0.755 81 E HN 0.499 nan 8.360 nan 0.000 0.447 82 A N 1.582 124.427 122.820 0.042 0.000 1.859 82 A HA -0.228 4.093 4.320 0.000 0.000 0.217 82 A C 2.230 179.856 177.584 0.070 0.000 1.198 82 A CA 1.444 53.504 52.037 0.039 0.000 0.629 82 A CB -0.854 18.167 19.000 0.035 0.000 0.830 82 A HN 0.156 nan 8.150 nan 0.000 0.446 83 I N -0.391 120.231 120.570 0.086 0.000 2.118 83 I HA -0.275 3.895 4.170 0.000 0.000 0.241 83 I C 2.783 178.999 176.117 0.163 0.000 1.070 83 I CA 1.307 62.679 61.300 0.119 0.000 1.327 83 I CB -0.970 37.040 38.000 0.017 0.000 1.034 83 I HN 0.436 nan 8.210 nan 0.000 0.405 84 G N 0.849 109.748 108.800 0.165 0.000 2.556 84 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 84 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 84 G C 1.189 176.037 174.900 -0.088 0.000 1.156 84 G CA 1.523 46.697 45.100 0.122 0.000 0.766 84 G HN 0.336 nan 8.290 nan 0.000 0.583 85 D N 0.554 120.868 120.400 -0.145 0.000 2.106 85 D HA -0.105 4.535 4.640 0.000 0.000 0.191 85 D C 2.657 178.948 176.300 -0.015 0.000 0.997 85 D CA 0.889 54.799 54.000 -0.151 0.000 0.834 85 D CB -0.405 40.366 40.800 -0.048 0.000 0.956 85 D HN 0.288 nan 8.370 nan 0.000 0.448 86 R N -0.275 120.264 120.500 0.064 0.000 2.133 86 R HA -0.135 4.205 4.340 0.000 0.000 0.247 86 R C 1.601 177.851 176.300 -0.083 0.000 1.151 86 R CA 0.938 57.035 56.100 -0.004 0.000 0.971 86 R CB -0.476 29.816 30.300 -0.014 0.000 0.866 86 R HN 0.321 nan 8.270 nan 0.000 0.447 87 F N -0.553 119.349 119.950 -0.081 0.000 2.684 87 F HA 0.288 4.815 4.527 0.000 0.000 0.298 87 F C 1.488 177.275 175.800 -0.022 0.000 1.120 87 F CA 0.023 57.980 58.000 -0.072 0.000 1.332 87 F CB 0.848 39.736 39.000 -0.186 0.000 0.986 87 F HN 0.147 nan 8.300 nan 0.000 0.524 88 G N 1.044 109.891 108.800 0.079 0.000 2.205 88 G HA2 -0.354 3.606 3.960 0.000 0.000 0.269 88 G HA3 -0.354 3.606 3.960 0.000 0.000 0.269 88 G C 0.581 175.385 174.900 -0.160 0.000 0.977 88 G CA 0.182 45.282 45.100 0.000 0.000 0.652 88 G HN 0.655 nan 8.290 nan 0.000 0.539 89 A N -0.446 122.315 122.820 -0.098 0.000 2.505 89 A HA 0.570 4.890 4.320 0.000 0.000 0.271 89 A C 0.474 177.872 177.584 -0.311 0.000 1.112 89 A CA 0.509 52.529 52.037 -0.027 0.000 0.781 89 A CB -0.212 18.881 19.000 0.154 0.000 1.059 89 A HN 0.597 nan 8.150 nan 0.000 0.508 90 F N 1.421 121.401 119.950 0.050 0.000 2.668 90 F HA 0.287 4.814 4.527 0.000 0.000 0.301 90 F C 1.108 176.890 175.800 -0.030 0.000 1.106 90 F CA -0.000 57.953 58.000 -0.079 0.000 1.289 90 F CB 0.563 39.528 39.000 -0.058 0.000 1.006 90 F HN 0.540 nan 8.300 nan 0.000 0.535 91 R N 0.883 121.516 120.500 0.221 0.000 2.477 91 R HA 0.312 4.652 4.340 0.000 0.000 0.285 91 R C -1.400 175.113 176.300 0.356 0.000 1.415 91 R CA -0.270 55.961 56.100 0.218 0.000 1.446 91 R CB -0.590 29.805 30.300 0.159 0.000 1.110 91 R HN 0.057 nan 8.270 nan 0.000 0.590 92 F N 3.674 123.627 119.950 0.004 0.000 2.384 92 F HA 0.440 4.967 4.527 0.000 0.000 0.338 92 F C -1.256 174.530 175.800 -0.023 0.000 1.103 92 F CA -2.434 55.551 58.000 -0.025 0.000 1.157 92 F CB 1.314 40.291 39.000 -0.039 0.000 1.167 92 F HN 0.312 nan 8.300 nan 0.000 0.529 93 P HA 0.238 nan 4.420 nan 0.000 0.271 93 P C -1.288 175.935 177.300 -0.127 0.000 1.218 93 P CA -0.190 62.845 63.100 -0.107 0.000 0.780 93 P CB 0.932 32.578 31.700 -0.090 0.000 0.901 94 A N 1.573 124.191 122.820 -0.336 0.000 2.469 94 A HA 0.774 5.094 4.320 0.000 0.000 0.299 94 A C -0.874 176.548 177.584 -0.271 0.000 1.098 94 A CA -0.413 51.496 52.037 -0.212 0.000 0.737 94 A CB 1.321 20.255 19.000 -0.109 0.000 1.312 94 A HN 0.406 nan 8.150 nan 0.000 0.414 95 T N 2.061 116.506 114.554 -0.181 0.000 2.840 95 T HA 0.502 4.852 4.350 0.000 0.000 0.287 95 T C -0.650 173.971 174.700 -0.132 0.000 0.991 95 T CA -0.236 61.745 62.100 -0.199 0.000 0.964 95 T CB 0.594 69.343 68.868 -0.199 0.000 0.954 95 T HN 0.464 nan 8.240 nan 0.000 0.438 96 L N 3.381 124.524 121.223 -0.132 0.000 2.292 96 L HA 0.595 4.935 4.340 0.000 0.000 0.284 96 L C -0.322 176.631 176.870 0.139 0.000 1.065 96 L CA -0.950 53.897 54.840 0.012 0.000 0.806 96 L CB 1.322 43.316 42.059 -0.109 0.000 1.175 96 L HN 0.319 nan 8.230 nan 0.000 0.431 97 V N 3.879 123.904 119.914 0.184 0.000 2.384 97 V HA 0.402 4.522 4.120 0.000 0.000 0.287 97 V C -0.582 175.647 176.094 0.225 0.000 1.020 97 V CA -0.360 62.025 62.300 0.141 0.000 0.850 97 V CB 1.428 33.220 31.823 -0.052 0.000 0.987 97 V HN 0.366 nan 8.190 nan 0.000 0.436 98 F N 2.431 122.508 119.950 0.211 0.000 2.477 98 F HA 0.637 5.165 4.527 0.000 0.000 0.335 98 F C 0.353 176.247 175.800 0.157 0.000 1.130 98 F CA -0.309 57.821 58.000 0.216 0.000 0.948 98 F CB 2.296 41.424 39.000 0.214 0.000 1.154 98 F HN 0.385 nan 8.300 nan 0.000 0.439 99 T N 1.623 116.271 114.554 0.158 0.000 2.876 99 T HA 0.517 4.867 4.350 0.000 0.000 0.289 99 T C 0.322 175.061 174.700 0.065 0.000 1.014 99 T CA -0.031 62.075 62.100 0.010 0.000 0.986 99 T CB 1.214 69.999 68.868 -0.138 0.000 1.021 99 T HN 1.016 nan 8.240 nan 0.000 0.458 100 G N 2.312 111.147 108.800 0.060 0.000 2.390 100 G HA2 -0.023 3.937 3.960 0.000 0.000 0.299 100 G HA3 -0.023 3.937 3.960 0.000 0.000 0.299 100 G C 1.167 176.112 174.900 0.076 0.000 1.002 100 G CA 0.823 45.959 45.100 0.060 0.000 0.979 100 G HN 2.032 nan 8.290 nan 0.000 0.513 101 G N -1.576 107.292 108.800 0.112 0.000 2.168 101 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 101 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 101 G C 0.084 175.115 174.900 0.219 0.000 0.997 101 G CA 0.705 45.901 45.100 0.160 0.000 0.708 101 G HN 1.112 nan 8.290 nan 0.000 0.520 102 N N -1.058 117.753 118.700 0.185 0.000 2.258 102 N HA 0.401 5.141 4.740 0.000 0.000 0.299 102 N C -0.767 174.704 175.510 -0.064 0.000 1.047 102 N CA -0.826 52.283 53.050 0.099 0.000 0.814 102 N CB 1.543 40.052 38.487 0.036 0.000 1.413 102 N HN 0.238 nan 8.380 nan 0.000 0.478 103 Y N 2.892 122.950 120.300 -0.404 0.000 2.637 103 Y HA 0.059 4.609 4.550 0.000 0.000 0.350 103 Y C 0.910 176.589 175.900 -0.368 0.000 1.069 103 Y CA -0.323 57.292 58.100 -0.809 0.000 1.397 103 Y CB 0.311 38.438 38.460 -0.554 0.000 1.163 103 Y HN 0.448 nan 8.280 nan 0.000 0.527 104 R N 4.321 124.551 120.500 -0.450 0.000 2.297 104 R HA 0.275 4.615 4.340 0.000 0.000 0.197 104 R C 0.710 176.666 176.300 -0.573 0.000 0.943 104 R CA 0.612 56.470 56.100 -0.403 0.000 1.038 104 R CB 0.015 30.192 30.300 -0.205 0.000 0.957 104 R HN 1.017 nan 8.270 nan 0.000 0.484 105 G N -0.687 107.511 108.800 -1.004 0.000 2.293 105 G HA2 -0.089 3.871 3.960 0.000 0.000 0.282 105 G HA3 -0.089 3.871 3.960 0.000 0.000 0.282 105 G C -1.697 173.115 174.900 -0.147 0.000 1.299 105 G CA -0.274 44.395 45.100 -0.720 0.000 1.018 105 G HN 0.073 nan 8.290 nan 0.000 0.478 106 V N 0.685 120.580 119.914 -0.031 0.000 2.610 106 V HA 0.593 4.713 4.120 0.000 0.000 0.298 106 V C -0.298 175.797 176.094 0.000 0.000 1.067 106 V CA -0.781 61.544 62.300 0.041 0.000 0.894 106 V CB 1.144 33.041 31.823 0.124 0.000 1.015 106 V HN 0.899 nan 8.190 nan 0.000 0.432 107 L N 8.500 129.702 121.223 -0.035 0.000 2.515 107 L HA 0.407 4.747 4.340 0.000 0.000 0.281 107 L C 0.628 177.501 176.870 0.004 0.000 1.131 107 L CA 0.234 55.061 54.840 -0.021 0.000 0.905 107 L CB -0.299 41.721 42.059 -0.066 0.000 1.246 107 L HN 0.797 nan 8.230 nan 0.000 0.463 108 N N 2.536 121.269 118.700 0.055 0.000 2.381 108 N HA 0.800 5.540 4.740 0.000 0.000 0.294 108 N C -0.001 175.545 175.510 0.060 0.000 1.216 108 N CA 0.036 53.115 53.050 0.049 0.000 0.803 108 N CB 2.833 41.370 38.487 0.082 0.000 1.372 108 N HN 0.567 nan 8.380 nan 0.000 0.500 109 G N -0.144 108.640 108.800 -0.027 0.000 2.549 109 G HA2 -0.007 3.953 3.960 0.000 0.000 0.404 109 G HA3 -0.007 3.953 3.960 0.000 0.000 0.404 109 G C -1.450 173.219 174.900 -0.386 0.000 1.292 109 G CA -0.358 44.641 45.100 -0.169 0.000 0.935 109 G HN 0.901 nan 8.290 nan 0.000 0.512 110 I N 1.127 121.292 120.570 -0.675 0.000 2.529 110 I HA 0.674 4.844 4.170 0.000 0.000 0.284 110 I C -0.787 174.965 176.117 -0.608 0.000 1.088 110 I CA -0.845 60.161 61.300 -0.489 0.000 1.062 110 I CB 0.992 38.877 38.000 -0.191 0.000 1.218 110 I HN 0.787 nan 8.210 nan 0.000 0.442 111 H N 5.531 124.611 119.070 0.018 0.000 2.895 111 H HA 0.611 5.167 4.556 0.000 0.000 0.373 111 H C -2.610 172.742 175.328 0.039 0.000 1.174 111 H CA -2.002 54.058 56.048 0.020 0.000 1.144 111 H CB 1.085 30.847 29.762 0.001 0.000 1.793 111 H HN 0.335 nan 8.280 nan 0.000 0.551 112 P HA -0.120 nan 4.420 nan 0.000 0.269 112 P C 0.326 177.743 177.300 0.195 0.000 1.217 112 P CA -0.211 62.990 63.100 0.169 0.000 0.783 112 P CB 0.755 32.545 31.700 0.150 0.000 0.898 113 W N 2.838 124.178 121.300 0.067 0.000 2.277 113 W HA -0.354 4.306 4.660 0.000 0.000 0.327 113 W C 2.196 178.760 176.519 0.074 0.000 1.284 113 W CA 3.057 60.444 57.345 0.069 0.000 1.277 113 W CB -1.044 28.450 29.460 0.056 0.000 1.141 113 W HN 0.446 nan 8.180 nan 0.000 0.482 114 A N -0.291 122.643 122.820 0.191 0.000 1.883 114 A HA -0.226 4.094 4.320 0.000 0.000 0.217 114 A C 1.795 179.306 177.584 -0.121 0.000 1.186 114 A CA 1.770 53.789 52.037 -0.029 0.000 0.624 114 A CB -1.009 18.077 19.000 0.144 0.000 0.822 114 A HN 0.304 nan 8.150 nan 0.000 0.444 115 E N -0.642 119.547 120.200 -0.019 0.000 2.482 115 E HA 0.055 4.405 4.350 0.000 0.000 0.200 115 E C 1.034 177.594 176.600 -0.067 0.000 1.147 115 E CA 0.138 56.515 56.400 -0.038 0.000 0.912 115 E CB -0.049 29.679 29.700 0.048 0.000 0.938 115 E HN 0.678 nan 8.360 nan 0.000 0.519 116 L N -1.112 120.035 121.223 -0.125 0.000 2.775 116 L HA 0.192 4.532 4.340 0.000 0.000 0.175 116 L C 2.062 178.825 176.870 -0.177 0.000 1.110 116 L CA 0.059 54.835 54.840 -0.106 0.000 0.862 116 L CB -0.222 41.783 42.059 -0.090 0.000 1.381 116 L HN 0.032 nan 8.230 nan 0.000 0.499 117 I N 1.983 122.348 120.570 -0.341 0.000 2.300 117 I HA -0.394 3.776 4.170 0.000 0.000 0.252 117 I C 2.073 178.161 176.117 -0.047 0.000 1.119 117 I CA 2.129 63.300 61.300 -0.215 0.000 1.384 117 I CB -0.216 37.455 38.000 -0.548 0.000 1.062 117 I HN 0.604 nan 8.210 nan 0.000 0.426 118 N N 1.462 120.091 118.700 -0.119 0.000 2.244 118 N HA -0.142 4.598 4.740 0.000 0.000 0.183 118 N C 1.035 176.518 175.510 -0.043 0.000 1.016 118 N CA 0.909 53.922 53.050 -0.061 0.000 0.866 118 N CB -0.772 37.664 38.487 -0.085 0.000 0.980 118 N HN 0.376 nan 8.380 nan 0.000 0.430 122 G N -0.028 108.785 108.800 0.022 0.000 3.277 122 G HA2 0.197 4.157 3.960 0.000 0.000 0.243 122 G HA3 0.197 4.157 3.960 0.000 0.000 0.243 122 G C 0.795 175.672 174.900 -0.038 0.000 1.107 122 G CA -0.006 45.089 45.100 -0.009 0.000 0.771 122 G HN 0.081 nan 8.290 nan 0.000 0.544 123 L N -0.115 121.076 121.223 -0.052 0.000 2.902 123 L HA 0.172 4.512 4.340 0.000 0.000 0.254 123 L C 1.491 178.320 176.870 -0.069 0.000 1.115 123 L CA 0.196 54.981 54.840 -0.092 0.000 0.947 123 L CB 0.760 42.736 42.059 -0.137 0.000 1.369 123 L HN 0.088 nan 8.230 nan 0.000 0.538 124 V N -2.986 116.912 119.914 -0.026 0.000 3.121 124 V HA 0.410 4.530 4.120 0.000 0.000 0.344 124 V C -0.201 175.977 176.094 0.139 0.000 1.390 124 V CA -0.064 62.254 62.300 0.031 0.000 1.177 124 V CB -0.082 31.724 31.823 -0.028 0.000 1.163 124 V HN 0.294 nan 8.190 nan 0.000 0.484 125 E N 0.000 120.251 120.200 0.085 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.452 56.400 0.086 0.000 0.976 125 E CB 0.000 29.765 29.700 0.109 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440