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 2f5w_1_C DATA FIRST_RESID 1 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.053 176.094 -0.069 0.000 1.182 1 V CA 0.000 62.249 62.300 -0.086 0.000 1.235 1 V CB 0.000 31.750 31.823 -0.123 0.000 1.184 2 I N 4.635 125.162 120.570 -0.071 0.000 2.330 2 I HA 0.604 4.776 4.170 0.003 0.000 0.289 2 I C 0.195 176.323 176.117 0.018 0.000 1.001 2 I CA -0.202 61.080 61.300 -0.029 0.000 1.193 2 I CB 1.641 39.616 38.000 -0.043 0.000 1.345 2 I HN 0.890 nan 8.210 nan 0.000 0.461 3 N N 3.418 122.119 118.700 0.002 0.000 2.390 3 N HA 0.046 4.788 4.740 0.003 0.000 0.259 3 N C -0.343 175.137 175.510 -0.049 0.000 1.395 3 N CA -0.422 52.639 53.050 0.018 0.000 0.852 3 N CB 0.265 38.710 38.487 -0.070 0.000 1.371 3 N HN 0.531 nan 8.380 nan 0.000 0.491 4 T N -3.485 111.043 114.554 -0.042 0.000 2.952 4 T HA 0.509 4.861 4.350 0.003 0.000 0.286 4 T C 0.852 175.519 174.700 -0.055 0.000 1.024 4 T CA -0.592 61.456 62.100 -0.086 0.000 1.029 4 T CB 0.740 69.606 68.868 -0.004 0.000 1.094 4 T HN -0.155 nan 8.240 nan 0.000 0.515 5 F N 0.781 120.761 119.950 0.051 0.000 2.075 5 F HA -0.032 4.497 4.527 0.003 0.000 0.297 5 F C 2.413 178.241 175.800 0.047 0.000 1.113 5 F CA 1.502 59.533 58.000 0.052 0.000 1.218 5 F CB -0.529 38.496 39.000 0.041 0.000 0.984 5 F HN 0.612 nan 8.300 nan 0.000 0.472 6 D N -0.310 120.227 120.400 0.229 0.000 2.097 6 D HA -0.114 4.528 4.640 0.003 0.000 0.197 6 D C 2.516 178.878 176.300 0.104 0.000 0.984 6 D CA 1.530 55.612 54.000 0.136 0.000 0.826 6 D CB -0.919 39.940 40.800 0.098 0.000 0.973 6 D HN 0.352 nan 8.370 nan 0.000 0.460 7 G N 1.138 109.993 108.800 0.092 0.000 2.491 7 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 7 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 7 G C 1.893 176.856 174.900 0.106 0.000 1.180 7 G CA 0.886 46.038 45.100 0.087 0.000 0.774 7 G HN 0.221 nan 8.290 nan 0.000 0.562 8 V N 1.424 121.389 119.914 0.085 0.000 2.453 8 V HA -0.047 4.075 4.120 0.003 0.000 0.247 8 V C 3.303 179.443 176.094 0.076 0.000 1.048 8 V CA 1.825 64.161 62.300 0.059 0.000 1.049 8 V CB -0.727 31.102 31.823 0.009 0.000 0.672 8 V HN 0.493 nan 8.190 nan 0.000 0.457 9 A N -0.017 122.866 122.820 0.105 0.000 1.908 9 A HA -0.262 4.060 4.320 0.003 0.000 0.218 9 A C 2.018 179.633 177.584 0.051 0.000 1.181 9 A CA 2.132 54.230 52.037 0.102 0.000 0.627 9 A CB -0.571 18.506 19.000 0.128 0.000 0.818 9 A HN 0.536 nan 8.150 nan 0.000 0.445 10 D N -1.960 118.464 120.400 0.040 0.000 2.149 10 D HA -0.111 4.530 4.640 0.003 0.000 0.201 10 D C 1.678 177.913 176.300 -0.108 0.000 0.972 10 D CA 1.224 55.201 54.000 -0.038 0.000 0.835 10 D CB -0.440 40.345 40.800 -0.026 0.000 0.966 10 D HN 0.572 nan 8.370 nan 0.000 0.476 11 Y N 1.550 121.784 120.300 -0.110 0.000 2.114 11 Y HA -0.222 4.329 4.550 0.002 0.000 0.282 11 Y C 2.299 178.088 175.900 -0.184 0.000 1.165 11 Y CA 1.435 59.489 58.100 -0.076 0.000 1.148 11 Y CB -0.364 38.124 38.460 0.046 0.000 0.972 11 Y HN -0.088 nan 8.280 nan 0.000 0.504 12 L N -0.332 120.902 121.223 0.018 0.000 2.046 12 L HA -0.272 4.070 4.340 0.003 0.000 0.208 12 L C 2.525 179.144 176.870 -0.418 0.000 1.077 12 L CA 1.600 56.364 54.840 -0.128 0.000 0.747 12 L CB -0.526 41.483 42.059 -0.083 0.000 0.896 12 L HN 0.314 nan 8.230 nan 0.000 0.432 13 Q N -1.063 118.541 119.800 -0.326 0.000 2.172 13 Q HA -0.137 4.205 4.340 0.003 0.000 0.200 13 Q C 2.089 177.695 176.000 -0.656 0.000 0.964 13 Q CA 1.841 57.399 55.803 -0.407 0.000 0.855 13 Q CB -0.016 28.623 28.738 -0.166 0.000 0.918 13 Q HN 0.530 nan 8.270 nan 0.000 0.444 14 T N -0.420 113.668 114.554 -0.777 0.000 2.852 14 T HA -0.062 4.290 4.350 0.003 0.000 0.256 14 T C 1.003 174.908 174.700 -1.326 0.000 1.038 14 T CA 0.966 62.451 62.100 -1.025 0.000 1.141 14 T CB -0.126 67.995 68.868 -1.246 0.000 0.869 14 T HN 0.242 nan 8.240 nan 0.000 0.439 15 Y N 0.096 119.837 120.300 -0.932 0.000 2.458 15 Y HA 0.288 4.839 4.550 0.002 0.000 0.254 15 Y C 0.794 176.323 175.900 -0.619 0.000 1.120 15 Y CA -0.972 56.647 58.100 -0.802 0.000 1.282 15 Y CB -0.664 37.275 38.460 -0.868 0.000 1.109 15 Y HN 0.464 nan 8.280 nan 0.000 0.526 16 H N -0.152 118.632 119.070 -0.477 0.000 2.958 16 H HA -0.192 4.366 4.556 0.003 0.000 0.274 16 H C 0.045 175.391 175.328 0.030 0.000 1.184 16 H CA 0.810 56.535 56.048 -0.539 0.000 1.143 16 H CB -1.466 28.118 29.762 -0.297 0.000 1.297 16 H HN 0.392 nan 8.280 nan 0.000 0.356 17 K N -0.391 120.095 120.400 0.143 0.000 2.578 17 K HA 0.536 4.858 4.320 0.003 0.000 0.287 17 K C -0.932 175.816 176.600 0.246 0.000 1.010 17 K CA -1.092 55.338 56.287 0.239 0.000 0.889 17 K CB 1.789 34.429 32.500 0.233 0.000 1.514 17 K HN 0.001 nan 8.250 nan 0.000 0.424 18 L N 1.501 122.786 121.223 0.104 0.000 2.452 18 L HA 0.269 4.611 4.340 0.003 0.000 0.267 18 L C -1.968 174.853 176.870 -0.080 0.000 1.188 18 L CA -1.762 53.039 54.840 -0.064 0.000 0.821 18 L CB 0.279 42.237 42.059 -0.169 0.000 1.102 18 L HN 0.528 nan 8.230 nan 0.000 0.470 19 P HA -0.011 nan 4.420 nan 0.000 0.271 19 P C -0.274 176.971 177.300 -0.093 0.000 1.244 19 P CA -0.215 62.516 63.100 -0.616 0.000 0.793 19 P CB 0.452 31.803 31.700 -0.582 0.000 0.984 20 D N 0.100 120.440 120.400 -0.101 0.000 2.348 20 D HA -0.095 4.547 4.640 0.003 0.000 0.216 20 D C 1.080 177.359 176.300 -0.036 0.000 0.970 20 D CA 0.750 54.734 54.000 -0.026 0.000 0.889 20 D CB -0.390 40.392 40.800 -0.030 0.000 0.912 20 D HN 0.481 nan 8.370 nan 0.000 0.524 21 N N 0.015 118.663 118.700 -0.088 0.000 2.461 21 N HA -0.144 4.598 4.740 0.003 0.000 0.188 21 N C -0.148 175.164 175.510 -0.329 0.000 1.134 21 N CA 0.028 52.954 53.050 -0.207 0.000 0.878 21 N CB -0.207 38.108 38.487 -0.287 0.000 0.972 21 N HN 0.164 nan 8.380 nan 0.000 0.456 22 Y N 1.396 121.650 120.300 -0.076 0.000 2.342 22 Y HA 0.522 5.073 4.550 0.002 0.000 0.334 22 Y C 0.689 176.562 175.900 -0.045 0.000 1.067 22 Y CA -1.047 57.016 58.100 -0.062 0.000 1.128 22 Y CB 1.401 39.837 38.460 -0.039 0.000 1.200 22 Y HN -0.040 nan 8.280 nan 0.000 0.464 23 I N -0.605 120.011 120.570 0.077 0.000 2.769 23 I HA 0.654 4.825 4.170 0.003 0.000 0.298 23 I C -0.269 175.869 176.117 0.035 0.000 1.128 23 I CA -1.102 60.219 61.300 0.035 0.000 1.031 23 I CB 2.219 40.201 38.000 -0.030 0.000 1.235 23 I HN 0.551 nan 8.210 nan 0.000 0.423 24 T N 0.521 115.106 114.554 0.052 0.000 2.788 24 T HA 0.319 4.671 4.350 0.003 0.000 0.287 24 T C 0.786 175.507 174.700 0.035 0.000 1.007 24 T CA -0.453 61.682 62.100 0.059 0.000 1.005 24 T CB 1.560 70.475 68.868 0.080 0.000 1.012 24 T HN 0.787 nan 8.240 nan 0.000 0.530 25 K N 0.371 120.814 120.400 0.072 0.000 2.057 25 K HA -0.124 4.198 4.320 0.003 0.000 0.207 25 K C 2.802 179.528 176.600 0.209 0.000 1.049 25 K CA 1.656 58.036 56.287 0.155 0.000 0.931 25 K CB -0.353 32.298 32.500 0.251 0.000 0.714 25 K HN 0.776 nan 8.250 nan 0.000 0.440 26 S N 1.070 116.856 115.700 0.144 0.000 2.368 26 S HA -0.179 4.293 4.470 0.003 0.000 0.225 26 S C 1.784 176.452 174.600 0.112 0.000 1.030 26 S CA 1.171 59.446 58.200 0.125 0.000 0.999 26 S CB -0.312 62.943 63.200 0.090 0.000 0.844 26 S HN 0.309 nan 8.310 nan 0.000 0.459 27 E N 2.021 122.274 120.200 0.089 0.000 2.077 27 E HA -0.041 4.310 4.350 0.003 0.000 0.193 27 E C 2.483 179.132 176.600 0.081 0.000 0.989 27 E CA 1.055 57.496 56.400 0.070 0.000 0.800 27 E CB -0.468 29.261 29.700 0.049 0.000 0.746 27 E HN 0.713 nan 8.360 nan 0.000 0.452 28 A N 1.445 124.319 122.820 0.089 0.000 1.873 28 A HA -0.258 4.063 4.320 0.003 0.000 0.215 28 A C 2.118 179.860 177.584 0.264 0.000 1.186 28 A CA 1.469 53.570 52.037 0.106 0.000 0.616 28 A CB -0.516 18.446 19.000 -0.064 0.000 0.823 28 A HN 0.154 nan 8.150 nan 0.000 0.442 29 Q N -0.626 119.376 119.800 0.337 0.000 2.077 29 Q HA -0.191 4.151 4.340 0.003 0.000 0.206 29 Q C 2.404 178.488 176.000 0.141 0.000 0.989 29 Q CA 1.716 57.672 55.803 0.254 0.000 0.853 29 Q CB -0.445 28.407 28.738 0.189 0.000 0.907 29 Q HN 0.688 nan 8.270 nan 0.000 0.418 30 A N 0.875 123.762 122.820 0.112 0.000 1.978 30 A HA -0.160 4.162 4.320 0.003 0.000 0.220 30 A C 1.780 179.406 177.584 0.069 0.000 1.170 30 A CA 1.420 53.502 52.037 0.075 0.000 0.636 30 A CB -0.495 18.542 19.000 0.062 0.000 0.810 30 A HN 0.408 nan 8.150 nan 0.000 0.448 31 L N -4.043 117.230 121.223 0.085 0.000 2.685 31 L HA 0.660 5.002 4.340 0.003 0.000 0.233 31 L C 1.007 177.927 176.870 0.082 0.000 1.173 31 L CA 0.632 55.513 54.840 0.068 0.000 0.961 31 L CB -0.410 41.681 42.059 0.053 0.000 1.217 31 L HN 0.451 nan 8.230 nan 0.000 0.478 32 G N -2.208 106.653 108.800 0.101 0.000 2.192 32 G HA2 -0.293 3.669 3.960 0.003 0.000 0.193 32 G HA3 -0.293 3.669 3.960 0.003 0.000 0.193 32 G C -0.247 174.739 174.900 0.145 0.000 0.999 32 G CA -0.226 44.929 45.100 0.092 0.000 0.659 32 G HN 0.401 nan 8.290 nan 0.000 0.503 33 W N 1.890 123.184 121.300 -0.010 0.000 2.303 33 W HA 0.539 5.199 4.660 0.001 0.000 0.318 33 W C -0.189 176.324 176.519 -0.010 0.000 1.362 33 W CA -0.545 56.789 57.345 -0.018 0.000 1.234 33 W CB 0.932 30.379 29.460 -0.023 0.000 1.248 33 W HN 0.286 nan 8.180 nan 0.000 0.546 34 V N 9.063 128.696 119.914 -0.468 0.000 2.349 34 V HA 0.331 4.452 4.120 0.003 0.000 0.284 34 V C 0.986 176.590 176.094 -0.817 0.000 1.014 34 V CA -0.155 61.796 62.300 -0.581 0.000 0.826 34 V CB 0.407 32.085 31.823 -0.242 0.000 1.009 34 V HN 0.843 nan 8.190 nan 0.000 0.431 35 A N 3.534 125.676 122.820 -1.129 0.000 1.908 35 A HA -0.115 4.207 4.320 0.003 0.000 0.218 35 A C 2.250 179.766 177.584 -0.113 0.000 1.181 35 A CA 2.389 53.997 52.037 -0.716 0.000 0.627 35 A CB -0.340 18.292 19.000 -0.614 0.000 0.818 35 A HN 0.691 nan 8.150 nan 0.000 0.445 36 S N -0.618 115.028 115.700 -0.090 0.000 2.442 36 S HA -0.083 4.389 4.470 0.003 0.000 0.236 36 S C 1.594 176.305 174.600 0.185 0.000 1.007 36 S CA 1.473 59.742 58.200 0.114 0.000 0.965 36 S CB -0.138 63.074 63.200 0.020 0.000 0.773 36 S HN 0.635 nan 8.310 nan 0.000 0.504 37 K N 0.309 120.695 120.400 -0.024 0.000 2.374 37 K HA 0.217 4.539 4.320 0.003 0.000 0.196 37 K C 0.997 177.373 176.600 -0.372 0.000 1.023 37 K CA 0.254 56.500 56.287 -0.069 0.000 1.103 37 K CB 0.328 32.789 32.500 -0.065 0.000 0.848 37 K HN 0.297 nan 8.250 nan 0.000 0.528 38 G N 3.451 111.841 108.800 -0.683 0.000 2.390 38 G HA2 -0.282 3.680 3.960 0.003 0.000 0.299 38 G HA3 -0.282 3.680 3.960 0.003 0.000 0.299 38 G C 0.116 174.833 174.900 -0.305 0.000 1.002 38 G CA 0.782 45.299 45.100 -0.972 0.000 0.979 38 G HN 0.537 nan 8.290 nan 0.000 0.513 39 N N -0.608 118.074 118.700 -0.030 0.000 2.251 39 N HA 0.203 4.945 4.740 0.003 0.000 0.217 39 N C 1.609 177.229 175.510 0.185 0.000 1.124 39 N CA 0.074 53.160 53.050 0.060 0.000 0.843 39 N CB 0.201 38.711 38.487 0.037 0.000 1.024 39 N HN 0.368 nan 8.380 nan 0.000 0.501 40 L N 1.001 122.375 121.223 0.253 0.000 2.046 40 L HA 0.073 4.414 4.340 0.003 0.000 0.208 40 L C 2.209 179.133 176.870 0.089 0.000 1.077 40 L CA 1.806 56.706 54.840 0.100 0.000 0.747 40 L CB -0.898 40.991 42.059 -0.283 0.000 0.896 40 L HN 0.283 nan 8.230 nan 0.000 0.432 41 A N -1.223 121.685 122.820 0.147 0.000 2.067 41 A HA -0.167 4.155 4.320 0.003 0.000 0.219 41 A C 1.880 179.487 177.584 0.038 0.000 1.158 41 A CA 1.668 53.755 52.037 0.083 0.000 0.661 41 A CB -0.616 18.404 19.000 0.033 0.000 0.801 41 A HN 0.565 nan 8.150 nan 0.000 0.452 42 D N -0.419 120.008 120.400 0.045 0.000 2.183 42 D HA -0.063 4.579 4.640 0.003 0.000 0.205 42 D C 2.035 178.354 176.300 0.033 0.000 0.962 42 D CA 1.765 55.782 54.000 0.030 0.000 0.849 42 D CB -0.121 40.696 40.800 0.027 0.000 0.978 42 D HN 0.492 nan 8.370 nan 0.000 0.488 43 V N -2.171 117.774 119.914 0.052 0.000 3.590 43 V HA 0.540 4.661 4.120 0.003 0.000 0.265 43 V C 0.818 176.931 176.094 0.032 0.000 1.239 43 V CA 0.493 62.823 62.300 0.050 0.000 1.117 43 V CB 0.094 31.968 31.823 0.083 0.000 0.818 43 V HN 0.066 nan 8.190 nan 0.000 0.451 44 A N 0.820 123.650 122.820 0.017 0.000 3.307 44 A HA 0.711 5.032 4.320 0.003 0.000 0.289 44 A C -3.012 174.563 177.584 -0.016 0.000 1.138 44 A CA -1.024 51.007 52.037 -0.010 0.000 0.860 44 A CB 0.152 19.132 19.000 -0.034 0.000 1.318 44 A HN 0.345 nan 8.150 nan 0.000 0.551 45 P HA 0.326 nan 4.420 nan 0.000 0.264 45 P C 1.249 178.529 177.300 -0.034 0.000 1.193 45 P CA 2.157 65.247 63.100 -0.016 0.000 0.763 45 P CB 0.878 32.568 31.700 -0.018 0.000 0.810 46 G N 1.209 109.985 108.800 -0.041 0.000 2.199 46 G HA2 -0.205 3.756 3.960 0.003 0.000 0.254 46 G HA3 -0.205 3.756 3.960 0.003 0.000 0.254 46 G C 0.153 174.993 174.900 -0.101 0.000 0.982 46 G CA -0.088 44.972 45.100 -0.067 0.000 0.632 46 G HN 0.486 nan 8.290 nan 0.000 0.529 47 K N 0.738 121.081 120.400 -0.095 0.000 2.087 47 K HA 0.794 5.115 4.320 0.003 0.000 0.255 47 K C 0.035 176.510 176.600 -0.208 0.000 0.988 47 K CA -0.284 55.900 56.287 -0.172 0.000 0.915 47 K CB 1.589 33.999 32.500 -0.150 0.000 1.043 47 K HN 0.170 nan 8.250 nan 0.000 0.457 48 S N 0.781 116.250 115.700 -0.384 0.000 2.599 48 S HA 0.505 4.977 4.470 0.003 0.000 0.294 48 S C -0.204 174.200 174.600 -0.326 0.000 1.094 48 S CA -0.835 57.111 58.200 -0.424 0.000 0.931 48 S CB 1.218 64.110 63.200 -0.513 0.000 1.093 48 S HN 0.302 nan 8.310 nan 0.000 0.488 49 I N 2.424 122.800 120.570 -0.324 0.000 2.496 49 I HA 0.531 4.702 4.170 0.003 0.000 0.285 49 I C 0.876 177.080 176.117 0.145 0.000 1.080 49 I CA 0.538 61.731 61.300 -0.179 0.000 1.404 49 I CB -0.058 37.742 38.000 -0.333 0.000 1.403 49 I HN 0.812 nan 8.210 nan 0.000 0.539 50 G N 2.665 111.597 108.800 0.221 0.000 2.616 50 G HA2 0.521 4.482 3.960 0.003 0.000 0.294 50 G HA3 0.521 4.482 3.960 0.003 0.000 0.294 50 G C -0.039 174.963 174.900 0.170 0.000 1.489 50 G CA 0.112 45.351 45.100 0.232 0.000 0.836 50 G HN 0.927 nan 8.290 nan 0.000 0.527 51 G N -0.131 108.776 108.800 0.178 0.000 2.211 51 G HA2 -0.177 3.785 3.960 0.003 0.000 0.201 51 G HA3 -0.177 3.785 3.960 0.003 0.000 0.201 51 G C -0.092 174.889 174.900 0.135 0.000 0.997 51 G CA 0.296 45.514 45.100 0.198 0.000 0.652 51 G HN 0.776 nan 8.290 nan 0.000 0.500 52 D N 1.139 121.610 120.400 0.119 0.000 2.313 52 D HA 0.380 5.022 4.640 0.003 0.000 0.247 52 D C 1.134 177.482 176.300 0.079 0.000 1.094 52 D CA -0.285 53.773 54.000 0.098 0.000 0.925 52 D CB 0.970 41.839 40.800 0.116 0.000 1.188 52 D HN 0.050 nan 8.370 nan 0.000 0.430 53 I N 1.699 122.306 120.570 0.061 0.000 2.683 53 I HA -0.069 4.103 4.170 0.003 0.000 0.286 53 I C 0.275 176.460 176.117 0.113 0.000 1.175 53 I CA 0.351 61.683 61.300 0.054 0.000 1.429 53 I CB -0.704 37.308 38.000 0.019 0.000 1.371 53 I HN 0.218 nan 8.210 nan 0.000 0.569 54 F N 5.919 125.857 119.950 -0.020 0.000 2.458 54 F HA 0.261 4.790 4.527 0.003 0.000 0.336 54 F C 1.261 177.033 175.800 -0.047 0.000 1.114 54 F CA -0.530 57.443 58.000 -0.045 0.000 0.987 54 F CB 1.685 40.666 39.000 -0.033 0.000 1.130 54 F HN 0.539 nan 8.300 nan 0.000 0.458 55 S N 3.194 118.468 115.700 -0.711 0.000 2.501 55 S HA -0.005 4.467 4.470 0.003 0.000 0.220 55 S C 0.885 175.191 174.600 -0.490 0.000 0.997 55 S CA 0.762 58.695 58.200 -0.445 0.000 0.919 55 S CB -0.551 62.437 63.200 -0.353 0.000 0.778 55 S HN 0.867 nan 8.310 nan 0.000 0.523 56 N N 1.798 119.939 118.700 -0.931 0.000 2.735 56 N HA -0.224 4.518 4.740 0.003 0.000 0.248 56 N C 0.709 176.052 175.510 -0.278 0.000 1.083 56 N CA 0.935 53.725 53.050 -0.432 0.000 0.703 56 N CB -1.704 36.634 38.487 -0.249 0.000 1.005 56 N HN 0.768 nan 8.380 nan 0.000 0.550 57 R N 0.391 120.703 120.500 -0.313 0.000 2.139 57 R HA -0.155 4.187 4.340 0.003 0.000 0.243 57 R C 0.844 177.080 176.300 -0.107 0.000 1.145 57 R CA 2.002 57.993 56.100 -0.182 0.000 0.976 57 R CB -0.114 30.079 30.300 -0.179 0.000 0.866 57 R HN 0.572 nan 8.270 nan 0.000 0.449 58 E N -0.726 119.427 120.200 -0.078 0.000 2.476 58 E HA 0.111 4.463 4.350 0.003 0.000 0.191 58 E C 0.637 177.219 176.600 -0.029 0.000 1.064 58 E CA 0.304 56.689 56.400 -0.025 0.000 0.866 58 E CB 0.537 30.254 29.700 0.029 0.000 0.952 58 E HN 0.632 nan 8.360 nan 0.000 0.492 59 G N 2.267 111.026 108.800 -0.068 0.000 2.203 59 G HA2 -0.378 3.583 3.960 0.003 0.000 0.263 59 G HA3 -0.378 3.583 3.960 0.003 0.000 0.263 59 G C 0.823 175.669 174.900 -0.089 0.000 1.012 59 G CA 0.888 45.943 45.100 -0.076 0.000 0.749 59 G HN 0.278 nan 8.290 nan 0.000 0.512 60 K N -1.154 119.192 120.400 -0.091 0.000 2.228 60 K HA 0.202 4.524 4.320 0.003 0.000 0.202 60 K C 1.298 177.714 176.600 -0.308 0.000 1.051 60 K CA 0.457 56.700 56.287 -0.074 0.000 0.960 60 K CB 0.064 32.655 32.500 0.151 0.000 0.743 60 K HN 0.477 nan 8.250 nan 0.000 0.458 61 L N 1.852 122.722 121.223 -0.589 0.000 2.360 61 L HA 0.273 4.615 4.340 0.003 0.000 0.271 61 L C -2.256 174.351 176.870 -0.438 0.000 1.057 61 L CA -2.545 51.741 54.840 -0.924 0.000 0.803 61 L CB 0.560 41.508 42.059 -1.852 0.000 1.207 61 L HN -0.113 nan 8.230 nan 0.000 0.445 62 P HA 0.078 nan 4.420 nan 0.000 0.267 62 P C -0.299 177.136 177.300 0.225 0.000 1.209 62 P CA -0.097 63.038 63.100 0.060 0.000 0.763 62 P CB 0.548 32.340 31.700 0.152 0.000 0.816 63 G N 2.513 111.387 108.800 0.123 0.000 2.389 63 G HA2 0.592 4.554 3.960 0.003 0.000 0.317 63 G HA3 0.592 4.554 3.960 0.003 0.000 0.317 63 G C -0.939 174.004 174.900 0.071 0.000 1.137 63 G CA -0.442 44.733 45.100 0.124 0.000 0.870 63 G HN 0.558 nan 8.290 nan 0.000 0.496 64 K N 0.401 120.824 120.400 0.039 0.000 2.572 64 K HA 0.358 4.679 4.320 0.003 0.000 0.263 64 K C -0.467 176.118 176.600 -0.025 0.000 0.932 64 K CA -0.618 55.668 56.287 -0.002 0.000 0.838 64 K CB 1.434 33.921 32.500 -0.022 0.000 1.366 64 K HN 0.484 nan 8.250 nan 0.000 0.425 65 S N 1.164 116.849 115.700 -0.026 0.000 2.546 65 S HA 0.290 4.761 4.470 0.003 0.000 0.290 65 S C 1.004 175.571 174.600 -0.055 0.000 1.290 65 S CA 0.941 59.121 58.200 -0.033 0.000 1.069 65 S CB 0.719 63.903 63.200 -0.026 0.000 0.846 65 S HN 1.002 nan 8.310 nan 0.000 0.495 66 G N 2.373 111.135 108.800 -0.062 0.000 2.148 66 G HA2 -0.288 3.674 3.960 0.003 0.000 0.254 66 G HA3 -0.288 3.674 3.960 0.003 0.000 0.254 66 G C 0.058 174.878 174.900 -0.133 0.000 0.981 66 G CA 0.283 45.333 45.100 -0.084 0.000 0.670 66 G HN 0.736 nan 8.290 nan 0.000 0.528 67 R N 0.883 121.295 120.500 -0.146 0.000 2.221 67 R HA 0.509 4.851 4.340 0.003 0.000 0.327 67 R C -0.458 175.690 176.300 -0.254 0.000 1.033 67 R CA -0.077 55.868 56.100 -0.260 0.000 0.887 67 R CB 0.481 30.608 30.300 -0.288 0.000 1.057 67 R HN 0.105 nan 8.270 nan 0.000 0.455 68 T N 4.368 118.729 114.554 -0.321 0.000 2.837 68 T HA 0.275 4.627 4.350 0.003 0.000 0.285 68 T C -0.930 173.537 174.700 -0.387 0.000 0.984 68 T CA -0.197 61.757 62.100 -0.244 0.000 1.049 68 T CB 0.553 69.306 68.868 -0.192 0.000 0.947 68 T HN 0.462 nan 8.240 nan 0.000 0.472 69 W N 2.128 123.341 121.300 -0.145 0.000 2.551 69 W HA 0.643 5.304 4.660 0.002 0.000 0.330 69 W C 0.627 177.027 176.519 -0.198 0.000 1.063 69 W CA -0.894 56.352 57.345 -0.165 0.000 1.222 69 W CB 1.160 30.592 29.460 -0.048 0.000 1.349 69 W HN 0.341 nan 8.180 nan 0.000 0.536 70 R N 1.313 121.704 120.500 -0.182 0.000 2.837 70 R HA 0.479 4.821 4.340 0.003 0.000 0.271 70 R C -0.796 175.318 176.300 -0.309 0.000 0.993 70 R CA -1.145 54.747 56.100 -0.347 0.000 0.931 70 R CB 2.586 32.470 30.300 -0.694 0.000 1.206 70 R HN 0.607 nan 8.270 nan 0.000 0.474 71 E N 0.410 120.592 120.200 -0.030 0.000 2.336 71 E HA 0.809 5.160 4.350 0.003 0.000 0.267 71 E C -1.580 175.155 176.600 0.225 0.000 0.906 71 E CA -1.270 55.213 56.400 0.138 0.000 0.781 71 E CB 2.246 32.075 29.700 0.215 0.000 1.261 71 E HN 0.544 nan 8.360 nan 0.000 0.436 72 A N 1.744 124.699 122.820 0.226 0.000 2.488 72 A HA 0.460 4.782 4.320 0.003 0.000 0.298 72 A C -1.531 176.147 177.584 0.157 0.000 1.044 72 A CA -0.960 51.158 52.037 0.135 0.000 0.693 72 A CB 1.363 20.276 19.000 -0.145 0.000 1.272 72 A HN 0.621 nan 8.150 nan 0.000 0.402 73 D N 1.333 121.859 120.400 0.210 0.000 2.382 73 D HA 0.448 5.090 4.640 0.003 0.000 0.245 73 D C 0.053 176.437 176.300 0.141 0.000 1.120 73 D CA 0.574 54.651 54.000 0.128 0.000 0.890 73 D CB 0.644 41.470 40.800 0.044 0.000 1.201 73 D HN 0.290 nan 8.370 nan 0.000 0.433 74 I N 2.244 122.794 120.570 -0.033 0.000 2.646 74 I HA 0.206 4.378 4.170 0.003 0.000 0.299 74 I C 0.524 176.535 176.117 -0.176 0.000 1.036 74 I CA -0.609 60.572 61.300 -0.199 0.000 1.074 74 I CB 1.576 39.166 38.000 -0.683 0.000 1.258 74 I HN 0.364 nan 8.210 nan 0.000 0.430 75 N N 2.259 120.864 118.700 -0.159 0.000 2.753 75 N HA -0.292 4.449 4.740 0.003 0.000 0.251 75 N C -0.423 175.067 175.510 -0.034 0.000 1.097 75 N CA 0.770 53.758 53.050 -0.105 0.000 0.786 75 N CB -1.687 36.733 38.487 -0.113 0.000 1.137 75 N HN 0.653 nan 8.380 nan 0.000 0.566 76 Y N 1.380 121.613 120.300 -0.113 0.000 2.335 76 Y HA 0.344 4.896 4.550 0.004 0.000 0.331 76 Y C 1.857 177.697 175.900 -0.101 0.000 1.094 76 Y CA 1.128 59.171 58.100 -0.095 0.000 1.253 76 Y CB 0.770 39.166 38.460 -0.107 0.000 1.203 76 Y HN 0.186 nan 8.280 nan 0.000 0.508 77 T N -0.332 113.717 114.554 -0.842 0.000 3.174 77 T HA 0.337 4.689 4.350 0.003 0.000 0.252 77 T C 0.099 174.268 174.700 -0.886 0.000 0.984 77 T CA 0.453 62.170 62.100 -0.638 0.000 1.113 77 T CB -0.329 68.341 68.868 -0.330 0.000 1.088 77 T HN 0.654 nan 8.240 nan 0.000 0.442 78 S N -0.698 114.431 115.700 -0.953 0.000 2.611 78 S HA 0.703 5.174 4.470 0.003 0.000 0.268 78 S C 0.243 174.682 174.600 -0.269 0.000 1.156 78 S CA -0.127 57.739 58.200 -0.557 0.000 0.817 78 S CB 1.228 64.296 63.200 -0.220 0.000 1.122 78 S HN 1.757 nan 8.310 nan 0.000 0.466 79 G N 0.465 109.270 108.800 0.007 0.000 2.508 79 G HA2 -0.008 3.954 3.960 0.003 0.000 0.220 79 G HA3 -0.008 3.954 3.960 0.003 0.000 0.220 79 G C -0.658 174.336 174.900 0.156 0.000 1.287 79 G CA -0.376 44.757 45.100 0.054 0.000 0.916 79 G HN 1.112 nan 8.290 nan 0.000 0.574 80 F N 1.876 121.976 119.950 0.251 0.000 2.496 80 F HA 0.484 5.012 4.527 0.002 0.000 0.344 80 F C 1.853 177.855 175.800 0.335 0.000 1.155 80 F CA 0.199 58.362 58.000 0.272 0.000 1.302 80 F CB 0.466 39.579 39.000 0.189 0.000 1.159 80 F HN 0.456 nan 8.300 nan 0.000 0.595 81 R N 1.666 122.442 120.500 0.460 0.000 2.734 81 R HA 0.068 4.410 4.340 0.003 0.000 0.266 81 R C 0.158 176.639 176.300 0.301 0.000 1.044 81 R CA -0.419 55.866 56.100 0.309 0.000 1.128 81 R CB 0.202 30.613 30.300 0.185 0.000 1.010 81 R HN 0.707 nan 8.270 nan 0.000 0.461 82 N N -0.636 118.188 118.700 0.207 0.000 2.531 82 N HA 0.020 4.762 4.740 0.003 0.000 0.301 82 N C 0.233 175.662 175.510 -0.135 0.000 1.310 82 N CA -0.466 52.642 53.050 0.096 0.000 0.949 82 N CB 0.190 38.723 38.487 0.078 0.000 1.111 82 N HN 0.448 nan 8.380 nan 0.000 0.565 83 S N -3.080 112.462 115.700 -0.262 0.000 2.557 83 S HA 0.202 4.674 4.470 0.003 0.000 0.223 83 S C -0.722 173.636 174.600 -0.404 0.000 0.969 83 S CA -0.559 57.244 58.200 -0.662 0.000 0.927 83 S CB -0.484 62.495 63.200 -0.369 0.000 0.806 83 S HN 0.461 nan 8.310 nan 0.000 0.489 84 D N 2.623 122.907 120.400 -0.194 0.000 2.198 84 D HA 0.509 5.151 4.640 0.003 0.000 0.245 84 D C 0.008 176.268 176.300 -0.066 0.000 1.079 84 D CA -0.168 53.801 54.000 -0.052 0.000 0.854 84 D CB 0.943 41.743 40.800 0.000 0.000 1.148 84 D HN 0.154 nan 8.370 nan 0.000 0.456 85 R N 1.616 122.139 120.500 0.039 0.000 2.651 85 R HA 0.514 4.856 4.340 0.003 0.000 0.278 85 R C -0.682 175.801 176.300 0.305 0.000 1.010 85 R CA -0.803 55.344 56.100 0.077 0.000 0.896 85 R CB 2.198 32.466 30.300 -0.054 0.000 1.211 85 R HN 0.444 nan 8.270 nan 0.000 0.456 86 I N 2.695 123.442 120.570 0.294 0.000 2.392 86 I HA 0.326 4.497 4.170 0.003 0.000 0.295 86 I C -0.787 175.538 176.117 0.347 0.000 0.985 86 I CA -0.876 60.657 61.300 0.389 0.000 1.221 86 I CB 0.943 39.169 38.000 0.376 0.000 1.366 86 I HN 0.254 nan 8.210 nan 0.000 0.467 87 L N 8.441 129.875 121.223 0.353 0.000 2.313 87 L HA 0.429 4.771 4.340 0.003 0.000 0.283 87 L C -1.140 176.071 176.870 0.569 0.000 1.013 87 L CA -0.682 54.333 54.840 0.291 0.000 0.816 87 L CB 1.203 43.235 42.059 -0.045 0.000 1.236 87 L HN 0.567 nan 8.230 nan 0.000 0.419 88 Y N 0.566 121.119 120.300 0.422 0.000 2.406 88 Y HA 0.673 5.224 4.550 0.003 0.000 0.340 88 Y C 0.032 175.913 175.900 -0.032 0.000 0.975 88 Y CA -1.258 57.016 58.100 0.288 0.000 1.056 88 Y CB 1.198 39.809 38.460 0.252 0.000 1.210 88 Y HN 0.560 nan 8.280 nan 0.000 0.448 89 S N 0.635 116.065 115.700 -0.451 0.000 2.707 89 S HA 0.300 4.772 4.470 0.003 0.000 0.276 89 S C 0.974 175.062 174.600 -0.855 0.000 1.179 89 S CA -0.164 57.428 58.200 -1.013 0.000 0.992 89 S CB 1.190 63.438 63.200 -1.587 0.000 1.030 89 S HN 1.057 nan 8.310 nan 0.000 0.554 90 S N -0.099 115.083 115.700 -0.863 0.000 2.474 90 S HA -0.121 4.351 4.470 0.003 0.000 0.235 90 S C 0.672 174.622 174.600 -1.083 0.000 0.997 90 S CA 0.954 58.609 58.200 -0.908 0.000 0.949 90 S CB -0.798 62.080 63.200 -0.537 0.000 0.766 90 S HN 0.875 nan 8.310 nan 0.000 0.517 91 D N -1.067 118.844 120.400 -0.815 0.000 2.424 91 D HA 0.098 4.740 4.640 0.003 0.000 0.220 91 D C -0.251 175.886 176.300 -0.271 0.000 1.150 91 D CA -0.754 52.941 54.000 -0.509 0.000 0.831 91 D CB -1.374 39.276 40.800 -0.250 0.000 0.981 91 D HN 0.613 nan 8.370 nan 0.000 0.500 92 W N 0.369 121.632 121.300 -0.060 0.000 3.750 92 W HA -0.237 4.425 4.660 0.003 0.000 0.329 92 W C -0.391 176.159 176.519 0.051 0.000 1.247 92 W CA -0.529 56.831 57.345 0.026 0.000 0.698 92 W CB -2.320 27.167 29.460 0.045 0.000 2.324 92 W HN 0.049 nan 8.180 nan 0.000 1.357 93 L N 2.199 123.493 121.223 0.119 0.000 2.453 93 L HA 0.242 4.584 4.340 0.003 0.000 0.272 93 L C 0.950 178.061 176.870 0.402 0.000 1.182 93 L CA -0.132 54.858 54.840 0.249 0.000 0.858 93 L CB 0.073 42.316 42.059 0.306 0.000 1.120 93 L HN -0.084 nan 8.230 nan 0.000 0.474 94 I N 3.110 123.917 120.570 0.396 0.000 2.466 94 I HA 0.391 4.563 4.170 0.003 0.000 0.289 94 I C -0.632 175.663 176.117 0.297 0.000 1.026 94 I CA -0.505 61.043 61.300 0.414 0.000 1.078 94 I CB 1.471 39.638 38.000 0.279 0.000 1.249 94 I HN 0.410 nan 8.210 nan 0.000 0.429 95 Y N 4.385 124.839 120.300 0.256 0.000 2.570 95 Y HA 0.567 5.119 4.550 0.003 0.000 0.345 95 Y C 0.133 176.130 175.900 0.161 0.000 1.014 95 Y CA -0.873 57.321 58.100 0.156 0.000 1.063 95 Y CB 2.270 40.762 38.460 0.053 0.000 1.272 95 Y HN 0.490 nan 8.280 nan 0.000 0.477 96 K N -0.556 119.974 120.400 0.216 0.000 2.395 96 K HA 0.838 5.160 4.320 0.003 0.000 0.247 96 K C -1.343 175.319 176.600 0.103 0.000 0.973 96 K CA -0.907 55.439 56.287 0.098 0.000 0.828 96 K CB 2.445 34.664 32.500 -0.468 0.000 1.272 96 K HN 0.547 nan 8.250 nan 0.000 0.439 97 T N -0.049 114.538 114.554 0.056 0.000 2.916 97 T HA 0.315 4.666 4.350 0.003 0.000 0.298 97 T C -0.224 174.430 174.700 -0.078 0.000 1.031 97 T CA -0.437 61.573 62.100 -0.150 0.000 0.993 97 T CB 1.441 70.050 68.868 -0.433 0.000 1.045 97 T HN 0.778 nan 8.240 nan 0.000 0.454 98 T N -0.032 114.451 114.554 -0.118 0.000 3.145 98 T HA 0.283 4.635 4.350 0.003 0.000 0.281 98 T C -0.040 174.595 174.700 -0.109 0.000 1.003 98 T CA -0.138 61.930 62.100 -0.054 0.000 0.901 98 T CB -0.195 68.671 68.868 -0.004 0.000 1.112 98 T HN 0.640 nan 8.240 nan 0.000 0.535 99 D N -0.580 119.717 120.400 -0.171 0.000 2.908 99 D HA 0.154 4.796 4.640 0.003 0.000 0.361 99 D C -0.196 176.068 176.300 -0.059 0.000 1.416 99 D CA -0.773 53.169 54.000 -0.097 0.000 0.796 99 D CB -1.302 39.452 40.800 -0.076 0.000 1.185 99 D HN 0.391 nan 8.370 nan 0.000 0.451 100 H N -0.027 118.902 119.070 -0.234 0.000 2.748 100 H HA -0.253 4.304 4.556 0.002 0.000 0.322 100 H C -0.484 174.747 175.328 -0.162 0.000 1.208 100 H CA 0.955 56.833 56.048 -0.283 0.000 1.151 100 H CB -1.872 27.871 29.762 -0.032 0.000 1.505 100 H HN 0.324 nan 8.280 nan 0.000 0.429 101 Y N -3.821 116.403 120.300 -0.128 0.000 4.729 101 Y HA -0.396 4.157 4.550 0.004 0.000 0.239 101 Y C 1.677 177.410 175.900 -0.279 0.000 1.043 101 Y CA 1.147 59.103 58.100 -0.241 0.000 2.045 101 Y CB -2.091 36.510 38.460 0.235 0.000 1.599 101 Y HN 0.596 nan 8.280 nan 0.000 0.655 102 Q N 0.104 119.804 119.800 -0.166 0.000 2.123 102 Q HA 0.032 4.374 4.340 0.003 0.000 0.196 102 Q C 1.110 176.990 176.000 -0.200 0.000 0.958 102 Q CA 1.566 57.314 55.803 -0.091 0.000 0.841 102 Q CB 0.356 29.072 28.738 -0.038 0.000 0.915 102 Q HN 0.607 nan 8.270 nan 0.000 0.455 103 T N -2.203 112.121 114.554 -0.384 0.000 2.906 103 T HA 0.652 5.003 4.350 0.003 0.000 0.295 103 T C -0.830 173.521 174.700 -0.582 0.000 1.075 103 T CA -0.810 61.105 62.100 -0.307 0.000 1.005 103 T CB 1.360 70.160 68.868 -0.113 0.000 1.136 103 T HN -0.041 nan 8.240 nan 0.000 0.498 104 F N -0.229 119.733 119.950 0.020 0.000 2.588 104 F HA 0.704 5.233 4.527 0.003 0.000 0.314 104 F C 0.236 176.102 175.800 0.110 0.000 1.069 104 F CA -0.815 57.217 58.000 0.053 0.000 0.931 104 F CB 2.880 41.903 39.000 0.038 0.000 1.260 104 F HN 0.626 nan 8.300 nan 0.000 0.465 105 T N 1.304 116.034 114.554 0.292 0.000 2.879 105 T HA 0.241 4.593 4.350 0.003 0.000 0.290 105 T C -0.742 173.894 174.700 -0.107 0.000 0.993 105 T CA -0.951 61.205 62.100 0.094 0.000 0.975 105 T CB 1.590 70.435 68.868 -0.038 0.000 0.981 105 T HN 0.464 nan 8.240 nan 0.000 0.439 106 K N 3.111 123.262 120.400 -0.415 0.000 2.451 106 K HA 0.229 4.550 4.320 0.003 0.000 0.280 106 K C 0.733 177.098 176.600 -0.391 0.000 1.020 106 K CA 0.067 55.809 56.287 -0.909 0.000 1.008 106 K CB 0.213 32.266 32.500 -0.745 0.000 0.917 106 K HN 0.736 nan 8.250 nan 0.000 0.478 107 I N 0.044 120.438 120.570 -0.294 0.000 4.526 107 I HA 0.273 4.445 4.170 0.003 0.000 0.330 107 I C 0.110 176.187 176.117 -0.067 0.000 1.323 107 I CA -0.653 60.565 61.300 -0.137 0.000 1.218 107 I CB 0.468 38.411 38.000 -0.095 0.000 1.233 107 I HN 0.276 nan 8.210 nan 0.000 0.430 108 R N 0.000 120.468 120.500 -0.053 0.000 2.786 108 R HA 0.000 4.342 4.340 0.003 0.000 0.208 108 R CA 0.000 56.104 56.100 0.007 0.000 0.921 108 R CB 0.000 30.338 30.300 0.064 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535