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 3hf5_1_D DATA FIRST_RESID -1 DATA SEQUENCE GRMIRILYLL VKPESMSHEQ FRKECVVHFQ MSAGMPGLHK YEVRLVAGNP DATA SEQUENCE TDTHVPYLDV GRIDAIGECW FASEEQYQVY MESDIRKAWF EHGKYFIGQL DATA SEQUENCE KPFVTEELV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.914 174.900 0.024 0.000 0.946 -1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 0 R N 0.255 120.772 120.500 0.028 0.000 2.596 0 R HA 0.734 5.073 4.340 -0.003 0.000 0.267 0 R C 0.740 177.073 176.300 0.055 0.000 1.026 0 R CA -0.687 55.436 56.100 0.039 0.000 1.087 0 R CB 0.528 30.851 30.300 0.039 0.000 1.132 0 R HN 0.437 nan 8.270 nan 0.000 0.531 1 M N 2.723 122.370 119.600 0.080 0.000 2.245 1 M HA 0.136 4.615 4.480 -0.003 0.000 0.344 1 M C 0.080 176.450 176.300 0.117 0.000 1.170 1 M CA 0.250 55.623 55.300 0.122 0.000 1.135 1 M CB 0.423 33.142 32.600 0.199 0.000 1.574 1 M HN 0.429 nan 8.290 nan 0.000 0.452 2 I N 3.352 124.018 120.570 0.159 0.000 2.556 2 I HA 0.054 4.223 4.170 -0.003 0.000 0.284 2 I C 0.255 176.464 176.117 0.154 0.000 1.114 2 I CA 0.485 61.873 61.300 0.147 0.000 1.418 2 I CB 0.178 38.287 38.000 0.181 0.000 1.394 2 I HN 0.581 nan 8.210 nan 0.000 0.552 3 R N 6.965 127.469 120.500 0.006 0.000 2.561 3 R HA 0.700 5.039 4.340 -0.003 0.000 0.297 3 R C -1.208 175.042 176.300 -0.084 0.000 0.969 3 R CA -0.703 55.293 56.100 -0.172 0.000 0.879 3 R CB 2.242 32.301 30.300 -0.402 0.000 1.178 3 R HN 0.522 nan 8.270 nan 0.000 0.445 4 I N 4.009 124.558 120.570 -0.035 0.000 2.447 4 I HA 0.325 4.493 4.170 -0.003 0.000 0.287 4 I C -1.049 174.980 176.117 -0.147 0.000 1.023 4 I CA -1.020 60.250 61.300 -0.050 0.000 1.083 4 I CB 1.932 39.996 38.000 0.108 0.000 1.245 4 I HN 0.321 nan 8.210 nan 0.000 0.434 5 L N 7.440 128.539 121.223 -0.206 0.000 2.329 5 L HA 0.568 4.906 4.340 -0.003 0.000 0.279 5 L C -1.593 175.173 176.870 -0.174 0.000 1.014 5 L CA -0.084 54.714 54.840 -0.069 0.000 0.814 5 L CB 1.157 43.231 42.059 0.026 0.000 1.257 5 L HN 0.327 nan 8.230 nan 0.000 0.424 6 Y N 4.865 125.254 120.300 0.148 0.000 2.376 6 Y HA 0.543 5.091 4.550 -0.003 0.000 0.340 6 Y C -0.591 175.359 175.900 0.083 0.000 0.965 6 Y CA -0.788 57.356 58.100 0.073 0.000 1.078 6 Y CB 1.677 40.183 38.460 0.076 0.000 1.193 6 Y HN 0.367 nan 8.280 nan 0.000 0.452 7 L N 5.335 126.641 121.223 0.138 0.000 2.265 7 L HA 0.477 4.815 4.340 -0.003 0.000 0.288 7 L C -0.763 176.149 176.870 0.071 0.000 1.058 7 L CA -0.415 54.493 54.840 0.114 0.000 0.809 7 L CB 0.546 42.650 42.059 0.076 0.000 1.179 7 L HN 0.474 nan 8.230 nan 0.000 0.429 8 L N 4.494 125.769 121.223 0.087 0.000 2.322 8 L HA 0.645 4.983 4.340 -0.003 0.000 0.281 8 L C -0.519 176.327 176.870 -0.040 0.000 1.014 8 L CA -0.874 53.984 54.840 0.031 0.000 0.815 8 L CB 2.162 44.305 42.059 0.139 0.000 1.247 8 L HN 0.257 nan 8.230 nan 0.000 0.421 9 V N 2.543 122.367 119.914 -0.151 0.000 2.495 9 V HA 0.309 4.428 4.120 -0.003 0.000 0.298 9 V C 0.071 175.924 176.094 -0.400 0.000 1.031 9 V CA -0.959 61.188 62.300 -0.254 0.000 0.871 9 V CB 1.762 33.480 31.823 -0.175 0.000 0.988 9 V HN 0.783 nan 8.190 nan 0.000 0.432 10 K N 4.758 124.738 120.400 -0.699 0.000 2.219 10 K HA 0.440 4.758 4.320 -0.003 0.000 0.258 10 K C -2.695 173.684 176.600 -0.368 0.000 1.008 10 K CA -1.364 54.499 56.287 -0.707 0.000 0.928 10 K CB 0.398 32.262 32.500 -1.059 0.000 0.983 10 K HN 0.315 nan 8.250 nan 0.000 0.484 11 P HA -0.002 nan 4.420 nan 0.000 0.269 11 P C 0.047 177.230 177.300 -0.194 0.000 1.209 11 P CA -0.174 62.803 63.100 -0.205 0.000 0.776 11 P CB 0.599 32.183 31.700 -0.194 0.000 0.876 12 E N 0.884 120.990 120.200 -0.156 0.000 2.338 12 E HA -0.106 4.242 4.350 -0.003 0.000 0.197 12 E C 1.410 177.942 176.600 -0.113 0.000 1.007 12 E CA 1.232 57.551 56.400 -0.135 0.000 0.849 12 E CB -0.287 29.352 29.700 -0.103 0.000 0.774 12 E HN 0.504 nan 8.360 nan 0.000 0.506 13 S N -0.592 115.046 115.700 -0.104 0.000 2.603 13 S HA 0.077 4.546 4.470 -0.003 0.000 0.220 13 S C 0.947 175.500 174.600 -0.078 0.000 0.967 13 S CA -0.073 58.081 58.200 -0.077 0.000 0.920 13 S CB 0.048 63.211 63.200 -0.062 0.000 0.773 13 S HN 0.069 nan 8.310 nan 0.000 0.529 14 M N 2.723 122.258 119.600 -0.109 0.000 2.456 14 M HA 0.452 4.930 4.480 -0.003 0.000 0.324 14 M C -0.239 176.000 176.300 -0.101 0.000 1.124 14 M CA -0.489 54.761 55.300 -0.082 0.000 0.959 14 M CB 2.072 34.624 32.600 -0.080 0.000 1.692 14 M HN 0.302 nan 8.290 nan 0.000 0.444 15 S N 2.033 117.710 115.700 -0.040 0.000 2.614 15 S HA 0.212 4.680 4.470 -0.003 0.000 0.265 15 S C 0.935 175.531 174.600 -0.008 0.000 1.303 15 S CA -0.442 57.731 58.200 -0.044 0.000 1.000 15 S CB 0.567 63.783 63.200 0.027 0.000 0.935 15 S HN 0.825 nan 8.310 nan 0.000 0.551 16 H N 1.052 120.162 119.070 0.067 0.000 2.352 16 H HA -0.046 4.508 4.556 -0.004 0.000 0.299 16 H C 1.920 177.351 175.328 0.172 0.000 1.097 16 H CA 1.976 58.095 56.048 0.118 0.000 1.311 16 H CB -0.125 29.680 29.762 0.071 0.000 1.377 16 H HN 0.689 nan 8.280 nan 0.000 0.504 17 E N 0.605 120.944 120.200 0.233 0.000 2.072 17 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 17 E C 2.305 178.997 176.600 0.154 0.000 0.985 17 E CA 0.633 57.135 56.400 0.170 0.000 0.801 17 E CB -0.112 29.657 29.700 0.116 0.000 0.750 17 E HN 0.384 nan 8.360 nan 0.000 0.452 18 Q N 0.157 120.045 119.800 0.146 0.000 2.050 18 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 18 Q C 2.000 178.101 176.000 0.169 0.000 0.980 18 Q CA 1.330 57.213 55.803 0.134 0.000 0.840 18 Q CB -0.679 28.128 28.738 0.115 0.000 0.898 18 Q HN 0.252 nan 8.270 nan 0.000 0.424 19 F N 1.015 121.010 119.950 0.076 0.000 2.091 19 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 19 F C 2.319 178.207 175.800 0.146 0.000 1.103 19 F CA 2.244 60.322 58.000 0.130 0.000 1.228 19 F CB -0.367 38.705 39.000 0.120 0.000 0.984 19 F HN 0.107 nan 8.300 nan 0.000 0.477 20 R N 0.595 121.166 120.500 0.119 0.000 2.105 20 R HA -0.183 4.156 4.340 -0.003 0.000 0.239 20 R C 2.202 178.462 176.300 -0.066 0.000 1.135 20 R CA 1.801 57.900 56.100 -0.003 0.000 0.967 20 R CB -0.225 30.140 30.300 0.109 0.000 0.861 20 R HN 0.327 nan 8.270 nan 0.000 0.442 21 K N -0.145 120.245 120.400 -0.017 0.000 2.103 21 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 21 K C 1.926 178.481 176.600 -0.074 0.000 1.052 21 K CA 1.087 57.365 56.287 -0.015 0.000 0.945 21 K CB 0.069 32.588 32.500 0.032 0.000 0.722 21 K HN 0.142 nan 8.250 nan 0.000 0.443 22 E N 0.501 120.617 120.200 -0.141 0.000 2.208 22 E HA -0.128 4.221 4.350 -0.003 0.000 0.193 22 E C 2.101 178.284 176.600 -0.695 0.000 0.988 22 E CA 0.659 56.873 56.400 -0.310 0.000 0.828 22 E CB -0.407 29.110 29.700 -0.306 0.000 0.763 22 E HN 0.287 nan 8.360 nan 0.000 0.478 23 C N 0.413 119.349 119.300 -0.607 0.000 2.429 23 C HA -0.085 4.373 4.460 -0.003 0.000 0.277 23 C C 2.848 177.816 174.990 -0.036 0.000 1.262 23 C CA 0.487 59.296 59.018 -0.348 0.000 1.733 23 C CB -0.874 26.728 27.740 -0.230 0.000 2.010 23 C HN 0.196 nan 8.230 nan 0.000 0.483 24 V N 0.460 120.356 119.914 -0.030 0.000 2.358 24 V HA -0.176 3.943 4.120 -0.003 0.000 0.246 24 V C 2.406 178.575 176.094 0.126 0.000 1.047 24 V CA 1.919 64.268 62.300 0.082 0.000 1.035 24 V CB -0.683 31.161 31.823 0.034 0.000 0.658 24 V HN 0.456 nan 8.190 nan 0.000 0.452 25 V N -0.356 119.570 119.914 0.020 0.000 2.332 25 V HA -0.318 3.800 4.120 -0.003 0.000 0.248 25 V C 2.414 178.531 176.094 0.039 0.000 1.055 25 V CA 2.518 64.801 62.300 -0.028 0.000 1.038 25 V CB -0.863 30.875 31.823 -0.142 0.000 0.651 25 V HN 0.632 nan 8.190 nan 0.000 0.450 26 H N -0.856 118.212 119.070 -0.003 0.000 2.353 26 H HA -0.183 4.371 4.556 -0.002 0.000 0.300 26 H C 1.897 177.522 175.328 0.495 0.000 1.090 26 H CA 2.040 58.248 56.048 0.266 0.000 1.327 26 H CB -0.287 29.605 29.762 0.218 0.000 1.383 26 H HN 0.419 nan 8.280 nan 0.000 0.508 27 F N 0.896 121.103 119.950 0.428 0.000 2.102 27 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 27 F C 2.577 178.476 175.800 0.165 0.000 1.105 27 F CA 1.874 60.118 58.000 0.406 0.000 1.239 27 F CB -0.420 38.749 39.000 0.283 0.000 0.991 27 F HN 0.176 nan 8.300 nan 0.000 0.474 28 Q N 0.385 120.221 119.800 0.059 0.000 2.096 28 Q HA -0.245 4.093 4.340 -0.003 0.000 0.204 28 Q C 2.171 178.040 176.000 -0.218 0.000 0.982 28 Q CA 2.536 58.273 55.803 -0.110 0.000 0.850 28 Q CB -0.365 28.369 28.738 -0.006 0.000 0.901 28 Q HN 0.558 nan 8.270 nan 0.000 0.422 29 M N -0.428 119.078 119.600 -0.157 0.000 2.213 29 M HA -0.146 4.333 4.480 -0.003 0.000 0.263 29 M C 2.131 178.145 176.300 -0.477 0.000 1.062 29 M CA 1.593 56.764 55.300 -0.216 0.000 1.105 29 M CB -0.247 32.326 32.600 -0.045 0.000 1.385 29 M HN 0.326 nan 8.290 nan 0.000 0.417 30 S N 0.452 115.770 115.700 -0.637 0.000 2.481 30 S HA 0.131 4.599 4.470 -0.003 0.000 0.231 30 S C 1.053 175.292 174.600 -0.602 0.000 0.996 30 S CA 0.179 57.824 58.200 -0.925 0.000 0.942 30 S CB -0.643 62.078 63.200 -0.797 0.000 0.768 30 S HN 0.364 nan 8.310 nan 0.000 0.520 31 A N 1.113 123.640 122.820 -0.488 0.000 2.548 31 A HA 0.477 4.795 4.320 -0.003 0.000 0.247 31 A C 1.510 178.927 177.584 -0.277 0.000 1.067 31 A CA 0.269 52.088 52.037 -0.363 0.000 0.757 31 A CB -1.247 17.578 19.000 -0.292 0.000 0.996 31 A HN 1.668 nan 8.150 nan 0.000 0.504 32 G N 1.576 110.241 108.800 -0.224 0.000 2.179 32 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.257 32 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.257 32 G C 0.293 175.097 174.900 -0.159 0.000 1.010 32 G CA 0.571 45.574 45.100 -0.160 0.000 0.736 32 G HN 1.302 nan 8.290 nan 0.000 0.513 33 M N 0.960 120.431 119.600 -0.215 0.000 2.239 33 M HA 0.438 4.916 4.480 -0.003 0.000 0.348 33 M C -1.791 174.481 176.300 -0.046 0.000 1.239 33 M CA -1.234 53.956 55.300 -0.184 0.000 1.114 33 M CB 0.502 32.921 32.600 -0.301 0.000 1.641 33 M HN -0.032 nan 8.290 nan 0.000 0.453 34 P HA 0.120 nan 4.420 nan 0.000 0.265 34 P C 0.373 177.775 177.300 0.170 0.000 1.193 34 P CA 1.079 64.211 63.100 0.052 0.000 0.765 34 P CB 0.557 32.270 31.700 0.022 0.000 0.823 35 G N 1.751 110.649 108.800 0.163 0.000 2.245 35 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.264 35 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.264 35 G C -0.097 174.988 174.900 0.309 0.000 0.985 35 G CA 0.067 45.318 45.100 0.251 0.000 0.625 35 G HN 0.579 nan 8.290 nan 0.000 0.536 36 L N 0.456 121.795 121.223 0.193 0.000 2.292 36 L HA 0.783 5.121 4.340 -0.003 0.000 0.284 36 L C 1.354 178.237 176.870 0.022 0.000 1.065 36 L CA -0.066 54.791 54.840 0.029 0.000 0.806 36 L CB 1.273 43.305 42.059 -0.045 0.000 1.175 36 L HN 0.270 nan 8.230 nan 0.000 0.431 37 H N 4.009 123.034 119.070 -0.075 0.000 2.384 37 H HA 0.257 4.811 4.556 -0.003 0.000 0.300 37 H C -0.052 175.227 175.328 -0.083 0.000 1.057 37 H CA 1.401 57.425 56.048 -0.040 0.000 1.370 37 H CB 0.397 30.167 29.762 0.012 0.000 1.417 37 H HN 0.598 nan 8.280 nan 0.000 0.527 38 K N -0.925 119.388 120.400 -0.146 0.000 2.578 38 K HA 0.213 4.531 4.320 -0.003 0.000 0.269 38 K C -2.264 174.486 176.600 0.250 0.000 0.941 38 K CA -0.951 55.228 56.287 -0.179 0.000 0.847 38 K CB 1.398 33.527 32.500 -0.618 0.000 1.397 38 K HN 0.071 nan 8.250 nan 0.000 0.422 39 Y N 1.686 122.076 120.300 0.150 0.000 2.425 39 Y HA 0.478 5.026 4.550 -0.003 0.000 0.344 39 Y C -1.505 174.689 175.900 0.490 0.000 0.969 39 Y CA -0.642 57.691 58.100 0.388 0.000 1.052 39 Y CB 2.055 40.700 38.460 0.309 0.000 1.215 39 Y HN 0.735 nan 8.280 nan 0.000 0.451 40 E N 4.584 124.714 120.200 -0.116 0.000 2.293 40 E HA 0.666 5.015 4.350 -0.003 0.000 0.270 40 E C -2.205 174.119 176.600 -0.461 0.000 0.879 40 E CA -0.915 55.392 56.400 -0.156 0.000 0.756 40 E CB 2.351 32.156 29.700 0.175 0.000 1.208 40 E HN 0.566 nan 8.360 nan 0.000 0.428 41 V N 4.822 124.561 119.914 -0.291 0.000 2.760 41 V HA 0.692 4.810 4.120 -0.003 0.000 0.309 41 V C -1.543 174.535 176.094 -0.028 0.000 1.077 41 V CA -0.459 61.785 62.300 -0.093 0.000 0.910 41 V CB 1.687 33.567 31.823 0.095 0.000 1.008 41 V HN 0.789 nan 8.190 nan 0.000 0.424 42 R N 5.585 126.110 120.500 0.041 0.000 2.698 42 R HA 0.662 5.001 4.340 -0.003 0.000 0.275 42 R C -1.591 174.767 176.300 0.096 0.000 1.001 42 R CA -0.987 55.137 56.100 0.040 0.000 0.896 42 R CB 1.890 32.208 30.300 0.030 0.000 1.218 42 R HN 0.597 nan 8.270 nan 0.000 0.462 43 L N 1.561 122.837 121.223 0.090 0.000 2.436 43 L HA 0.248 4.586 4.340 -0.003 0.000 0.265 43 L C 0.095 177.027 176.870 0.103 0.000 1.168 43 L CA -0.979 53.941 54.840 0.134 0.000 0.815 43 L CB 1.321 43.451 42.059 0.118 0.000 1.109 43 L HN 0.370 nan 8.230 nan 0.000 0.462 44 V N 2.601 122.581 119.914 0.111 0.000 2.427 44 V HA 0.120 4.238 4.120 -0.003 0.000 0.268 44 V C 0.893 177.009 176.094 0.036 0.000 1.046 44 V CA 0.376 62.717 62.300 0.069 0.000 0.970 44 V CB 0.796 32.659 31.823 0.067 0.000 1.001 44 V HN 0.999 nan 8.190 nan 0.000 0.476 45 A N 4.118 126.953 122.820 0.025 0.000 2.140 45 A HA 0.657 4.976 4.320 -0.003 0.000 0.209 45 A C 1.044 178.627 177.584 -0.002 0.000 1.181 45 A CA 0.699 52.739 52.037 0.006 0.000 0.824 45 A CB 0.323 19.329 19.000 0.009 0.000 0.879 45 A HN 0.946 nan 8.150 nan 0.000 0.480 46 G N -0.628 108.177 108.800 0.008 0.000 2.696 46 G HA2 0.488 4.446 3.960 -0.003 0.000 0.295 46 G HA3 0.488 4.446 3.960 -0.003 0.000 0.295 46 G C -1.508 173.403 174.900 0.018 0.000 1.398 46 G CA -0.524 44.579 45.100 0.004 0.000 0.920 46 G HN 0.033 nan 8.290 nan 0.000 0.492 47 N N 2.076 120.785 118.700 0.015 0.000 2.791 47 N HA 0.253 4.991 4.740 -0.003 0.000 0.265 47 N C -2.519 172.997 175.510 0.011 0.000 1.580 47 N CA -0.604 52.472 53.050 0.042 0.000 0.809 47 N CB 2.040 40.559 38.487 0.054 0.000 1.178 47 N HN 0.380 nan 8.380 nan 0.000 0.499 48 P HA 0.168 nan 4.420 nan 0.000 0.271 48 P C 0.702 177.948 177.300 -0.090 0.000 1.218 48 P CA -0.015 63.059 63.100 -0.044 0.000 0.780 48 P CB 0.970 32.653 31.700 -0.029 0.000 0.901 49 T N -4.018 110.409 114.554 -0.212 0.000 3.043 49 T HA 0.011 4.359 4.350 -0.003 0.000 0.272 49 T C 0.415 174.963 174.700 -0.253 0.000 0.990 49 T CA -0.282 61.571 62.100 -0.412 0.000 0.897 49 T CB -0.438 68.027 68.868 -0.671 0.000 1.111 49 T HN 0.405 nan 8.240 nan 0.000 0.529 50 D N 2.797 123.084 120.400 -0.188 0.000 2.941 50 D HA -0.003 4.635 4.640 -0.003 0.000 0.236 50 D C 1.349 177.440 176.300 -0.348 0.000 1.147 50 D CA 0.092 53.961 54.000 -0.219 0.000 0.975 50 D CB -0.257 40.437 40.800 -0.176 0.000 1.162 50 D HN 0.465 nan 8.370 nan 0.000 0.444 51 T N -3.475 110.943 114.554 -0.228 0.000 3.023 51 T HA -0.089 4.260 4.350 -0.003 0.000 0.266 51 T C 0.863 175.441 174.700 -0.204 0.000 1.093 51 T CA 1.211 63.209 62.100 -0.169 0.000 1.129 51 T CB -0.543 68.356 68.868 0.052 0.000 0.899 51 T HN 0.560 nan 8.240 nan 0.000 0.491 52 H N -0.223 118.865 119.070 0.030 0.000 4.905 52 H HA -0.215 4.339 4.556 -0.002 0.000 0.065 52 H C 0.824 176.168 175.328 0.027 0.000 0.584 52 H CA 1.392 57.453 56.048 0.022 0.000 0.984 52 H CB -2.076 27.695 29.762 0.015 0.000 0.446 52 H HN 0.588 nan 8.280 nan 0.000 0.786 53 V N 2.416 122.418 119.914 0.147 0.000 3.051 53 V HA 0.342 4.460 4.120 -0.003 0.000 0.306 53 V C -1.991 174.148 176.094 0.076 0.000 1.083 53 V CA -1.306 61.046 62.300 0.086 0.000 1.104 53 V CB 0.922 32.782 31.823 0.061 0.000 1.027 53 V HN 0.124 nan 8.190 nan 0.000 0.483 54 P HA 0.075 nan 4.420 nan 0.000 0.262 54 P C -1.090 176.264 177.300 0.089 0.000 1.182 54 P CA 0.428 63.569 63.100 0.069 0.000 0.761 54 P CB -0.093 31.631 31.700 0.039 0.000 0.795 55 Y N 4.482 124.775 120.300 -0.012 0.000 2.442 55 Y HA 0.293 4.842 4.550 -0.002 0.000 0.330 55 Y C -0.350 175.544 175.900 -0.011 0.000 1.129 55 Y CA -0.515 57.575 58.100 -0.017 0.000 1.365 55 Y CB 0.326 38.773 38.460 -0.022 0.000 1.233 55 Y HN 0.228 nan 8.280 nan 0.000 0.529 56 L N 6.819 127.625 121.223 -0.696 0.000 2.272 56 L HA 0.349 4.687 4.340 -0.003 0.000 0.289 56 L C -1.211 175.141 176.870 -0.865 0.000 1.032 56 L CA -0.342 54.164 54.840 -0.557 0.000 0.810 56 L CB 0.914 42.790 42.059 -0.305 0.000 1.205 56 L HN 0.743 nan 8.230 nan 0.000 0.422 57 D N 3.436 123.547 120.400 -0.483 0.000 2.317 57 D HA 0.302 4.940 4.640 -0.003 0.000 0.234 57 D C 0.411 176.630 176.300 -0.135 0.000 1.112 57 D CA -0.291 53.551 54.000 -0.262 0.000 0.840 57 D CB 1.413 42.209 40.800 -0.007 0.000 1.078 57 D HN 0.362 nan 8.370 nan 0.000 0.486 58 V N 1.727 121.583 119.914 -0.097 0.000 3.276 58 V HA 0.641 4.760 4.120 -0.003 0.000 0.319 58 V C 1.026 177.112 176.094 -0.013 0.000 1.427 58 V CA 0.283 62.558 62.300 -0.043 0.000 1.102 58 V CB -0.524 31.285 31.823 -0.024 0.000 1.020 58 V HN 0.780 nan 8.190 nan 0.000 0.456 59 G N 1.179 109.980 108.800 0.001 0.000 2.681 59 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.220 59 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.220 59 G C -0.278 174.634 174.900 0.019 0.000 1.353 59 G CA -0.030 45.076 45.100 0.010 0.000 0.872 59 G HN 0.751 nan 8.290 nan 0.000 0.557 60 R N 0.019 120.524 120.500 0.008 0.000 2.202 60 R HA 0.495 4.834 4.340 -0.003 0.000 0.334 60 R C -0.175 176.124 176.300 -0.003 0.000 1.036 60 R CA -0.732 55.376 56.100 0.012 0.000 0.878 60 R CB 0.079 30.388 30.300 0.014 0.000 1.067 60 R HN 0.395 nan 8.270 nan 0.000 0.457 61 I N 4.391 124.970 120.570 0.014 0.000 2.377 61 I HA 0.126 4.294 4.170 -0.003 0.000 0.293 61 I C 0.580 176.713 176.117 0.026 0.000 0.987 61 I CA -0.371 60.938 61.300 0.015 0.000 1.185 61 I CB 1.739 39.766 38.000 0.044 0.000 1.341 61 I HN 0.671 nan 8.210 nan 0.000 0.455 62 D N 4.208 124.608 120.400 0.001 0.000 2.277 62 D HA 0.243 4.881 4.640 -0.003 0.000 0.209 62 D C 0.599 177.047 176.300 0.248 0.000 0.970 62 D CA 0.741 54.766 54.000 0.041 0.000 0.874 62 D CB 1.185 41.810 40.800 -0.290 0.000 0.982 62 D HN 0.615 nan 8.370 nan 0.000 0.504 63 A N 0.065 123.049 122.820 0.274 0.000 2.609 63 A HA 0.670 4.989 4.320 -0.003 0.000 0.291 63 A C -1.567 176.152 177.584 0.226 0.000 1.096 63 A CA -0.591 51.633 52.037 0.311 0.000 0.684 63 A CB 1.319 20.595 19.000 0.460 0.000 1.282 63 A HN 0.000 nan 8.150 nan 0.000 0.412 64 I N 1.092 121.779 120.570 0.194 0.000 2.418 64 I HA 0.564 4.733 4.170 -0.003 0.000 0.287 64 I C 0.591 176.825 176.117 0.195 0.000 1.008 64 I CA -0.453 60.959 61.300 0.187 0.000 1.104 64 I CB 2.188 40.276 38.000 0.146 0.000 1.264 64 I HN 0.788 nan 8.210 nan 0.000 0.438 65 G N 3.991 112.954 108.800 0.271 0.000 2.441 65 G HA2 0.713 4.671 3.960 -0.003 0.000 0.334 65 G HA3 0.713 4.671 3.960 -0.003 0.000 0.334 65 G C -1.416 173.715 174.900 0.386 0.000 1.161 65 G CA -0.288 44.992 45.100 0.299 0.000 0.935 65 G HN 0.621 nan 8.290 nan 0.000 0.488 66 E N -0.711 119.686 120.200 0.329 0.000 2.335 66 E HA 0.466 4.815 4.350 -0.003 0.000 0.280 66 E C -1.537 175.303 176.600 0.400 0.000 0.918 66 E CA -0.659 55.887 56.400 0.244 0.000 0.765 66 E CB 1.906 31.539 29.700 -0.111 0.000 1.218 66 E HN 0.540 nan 8.360 nan 0.000 0.425 67 C N 4.146 123.632 119.300 0.310 0.000 2.455 67 C HA 0.578 5.036 4.460 -0.003 0.000 0.320 67 C C -0.882 174.041 174.990 -0.111 0.000 1.226 67 C CA -0.586 58.595 59.018 0.272 0.000 1.569 67 C CB 0.509 28.437 27.740 0.313 0.000 2.200 67 C HN 0.619 nan 8.230 nan 0.000 0.491 68 W N 2.018 123.106 121.300 -0.353 0.000 2.632 68 W HA 0.623 5.282 4.660 -0.003 0.000 0.328 68 W C -1.225 174.931 176.519 -0.605 0.000 1.044 68 W CA -0.426 56.761 57.345 -0.262 0.000 1.225 68 W CB 1.577 31.060 29.460 0.039 0.000 1.396 68 W HN 0.525 nan 8.180 nan 0.000 0.499 69 F N 0.480 120.619 119.950 0.315 0.000 2.556 69 F HA 0.388 4.914 4.527 -0.003 0.000 0.314 69 F C 0.860 176.755 175.800 0.157 0.000 1.106 69 F CA -0.856 57.275 58.000 0.219 0.000 0.911 69 F CB 1.419 40.534 39.000 0.193 0.000 1.190 69 F HN 0.441 nan 8.300 nan 0.000 0.448 70 A N 1.444 124.422 122.820 0.264 0.000 2.119 70 A HA 0.301 4.620 4.320 -0.003 0.000 0.216 70 A C 0.656 178.315 177.584 0.125 0.000 1.152 70 A CA 1.248 53.350 52.037 0.108 0.000 0.708 70 A CB -0.374 18.656 19.000 0.050 0.000 0.805 70 A HN 0.794 nan 8.150 nan 0.000 0.460 71 S N -3.133 112.675 115.700 0.179 0.000 2.615 71 S HA 0.348 4.816 4.470 -0.003 0.000 0.268 71 S C 0.275 174.965 174.600 0.151 0.000 1.146 71 S CA -0.048 58.231 58.200 0.131 0.000 0.818 71 S CB 0.696 63.955 63.200 0.098 0.000 1.111 71 S HN -0.003 nan 8.310 nan 0.000 0.465 72 E N 0.748 121.010 120.200 0.103 0.000 2.110 72 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 72 E C 1.357 178.037 176.600 0.134 0.000 0.988 72 E CA 1.856 58.318 56.400 0.102 0.000 0.804 72 E CB -0.277 29.460 29.700 0.062 0.000 0.745 72 E HN 0.704 nan 8.360 nan 0.000 0.458 73 E N 0.178 120.442 120.200 0.107 0.000 2.077 73 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 73 E C 2.129 178.797 176.600 0.114 0.000 0.989 73 E CA 1.046 57.502 56.400 0.093 0.000 0.800 73 E CB -0.099 29.644 29.700 0.072 0.000 0.746 73 E HN 0.150 nan 8.360 nan 0.000 0.452 74 Q N -0.711 119.180 119.800 0.151 0.000 2.119 74 Q HA -0.139 4.199 4.340 -0.003 0.000 0.201 74 Q C 2.036 178.162 176.000 0.211 0.000 0.972 74 Q CA 1.078 56.995 55.803 0.190 0.000 0.847 74 Q CB -0.533 28.348 28.738 0.237 0.000 0.903 74 Q HN 0.442 nan 8.270 nan 0.000 0.433 75 Y N 1.964 122.281 120.300 0.029 0.000 2.165 75 Y HA -0.259 4.289 4.550 -0.003 0.000 0.286 75 Y C 2.142 178.028 175.900 -0.024 0.000 1.155 75 Y CA 1.742 59.707 58.100 -0.224 0.000 1.164 75 Y CB 0.062 38.264 38.460 -0.430 0.000 0.978 75 Y HN 0.083 nan 8.280 nan 0.000 0.513 76 Q N -0.399 119.408 119.800 0.011 0.000 2.119 76 Q HA -0.133 4.205 4.340 -0.003 0.000 0.201 76 Q C 2.572 178.540 176.000 -0.053 0.000 0.972 76 Q CA 1.511 57.284 55.803 -0.049 0.000 0.847 76 Q CB -0.902 27.858 28.738 0.036 0.000 0.903 76 Q HN 0.471 nan 8.270 nan 0.000 0.433 77 V N 0.685 120.609 119.914 0.016 0.000 2.287 77 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 77 V C 2.121 178.231 176.094 0.026 0.000 1.053 77 V CA 2.035 64.351 62.300 0.026 0.000 1.027 77 V CB -0.791 31.072 31.823 0.066 0.000 0.646 77 V HN 0.344 nan 8.190 nan 0.000 0.447 78 Y N -0.165 120.076 120.300 -0.097 0.000 2.128 78 Y HA -0.275 4.273 4.550 -0.003 0.000 0.284 78 Y C 2.503 178.269 175.900 -0.223 0.000 1.154 78 Y CA 1.959 59.999 58.100 -0.100 0.000 1.149 78 Y CB -0.210 38.256 38.460 0.010 0.000 0.976 78 Y HN 0.115 nan 8.280 nan 0.000 0.505 79 M N 0.462 119.868 119.600 -0.323 0.000 2.213 79 M HA -0.173 4.305 4.480 -0.003 0.000 0.263 79 M C 1.722 177.838 176.300 -0.308 0.000 1.062 79 M CA 1.482 56.520 55.300 -0.437 0.000 1.105 79 M CB -0.920 31.437 32.600 -0.405 0.000 1.385 79 M HN 0.376 nan 8.290 nan 0.000 0.417 80 E N -0.299 119.781 120.200 -0.201 0.000 2.371 80 E HA 0.024 4.372 4.350 -0.003 0.000 0.194 80 E C 0.672 177.187 176.600 -0.142 0.000 1.012 80 E CA 0.043 56.359 56.400 -0.141 0.000 0.860 80 E CB 0.023 29.672 29.700 -0.085 0.000 0.811 80 E HN 0.278 nan 8.360 nan 0.000 0.502 81 S N 1.472 117.070 115.700 -0.170 0.000 2.531 81 S HA 0.002 4.470 4.470 -0.003 0.000 0.279 81 S C 0.693 175.207 174.600 -0.144 0.000 1.305 81 S CA -0.578 57.541 58.200 -0.136 0.000 1.058 81 S CB 0.755 63.881 63.200 -0.124 0.000 0.899 81 S HN -0.067 nan 8.310 nan 0.000 0.493 82 D N 4.311 124.653 120.400 -0.096 0.000 2.269 82 D HA -0.055 4.584 4.640 -0.003 0.000 0.208 82 D C 1.620 177.883 176.300 -0.063 0.000 0.963 82 D CA 0.895 54.849 54.000 -0.077 0.000 0.864 82 D CB -0.090 40.680 40.800 -0.051 0.000 0.936 82 D HN 0.565 nan 8.370 nan 0.000 0.505 83 I N 0.839 121.368 120.570 -0.068 0.000 2.179 83 I HA -0.186 3.983 4.170 -0.003 0.000 0.242 83 I C 2.511 178.612 176.117 -0.027 0.000 1.088 83 I CA 0.922 62.190 61.300 -0.054 0.000 1.357 83 I CB -0.395 37.556 38.000 -0.081 0.000 1.051 83 I HN -0.104 nan 8.210 nan 0.000 0.409 84 R N 1.348 121.789 120.500 -0.097 0.000 2.073 84 R HA -0.197 4.141 4.340 -0.003 0.000 0.234 84 R C 2.250 178.490 176.300 -0.099 0.000 1.134 84 R CA 1.658 57.688 56.100 -0.116 0.000 0.952 84 R CB -0.137 29.849 30.300 -0.524 0.000 0.850 84 R HN 0.297 nan 8.270 nan 0.000 0.433 85 K N -0.045 120.246 120.400 -0.181 0.000 2.063 85 K HA -0.133 4.185 4.320 -0.003 0.000 0.208 85 K C 2.106 178.748 176.600 0.071 0.000 1.048 85 K CA 1.584 57.799 56.287 -0.119 0.000 0.928 85 K CB -0.185 32.248 32.500 -0.111 0.000 0.713 85 K HN 0.250 nan 8.250 nan 0.000 0.442 86 A N 0.604 123.481 122.820 0.095 0.000 1.930 86 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 86 A C 1.887 179.652 177.584 0.301 0.000 1.175 86 A CA 1.163 53.291 52.037 0.153 0.000 0.627 86 A CB -0.779 18.280 19.000 0.098 0.000 0.815 86 A HN 0.574 nan 8.150 nan 0.000 0.443 87 W N -0.067 121.303 121.300 0.117 0.000 2.358 87 W HA -0.130 4.528 4.660 -0.002 0.000 0.303 87 W C 1.514 178.303 176.519 0.450 0.000 1.208 87 W CA 1.462 58.928 57.345 0.202 0.000 1.274 87 W CB -0.560 28.951 29.460 0.085 0.000 1.138 87 W HN 0.293 nan 8.180 nan 0.000 0.515 88 F N 1.228 121.266 119.950 0.147 0.000 2.293 88 F HA -0.151 4.374 4.527 -0.002 0.000 0.300 88 F C 2.377 178.198 175.800 0.035 0.000 1.086 88 F CA 1.542 59.536 58.000 -0.010 0.000 1.375 88 F CB -1.042 37.943 39.000 -0.024 0.000 1.045 88 F HN -0.132 nan 8.300 nan 0.000 0.516 89 E N -0.863 119.501 120.200 0.272 0.000 2.110 89 E HA -0.229 4.120 4.350 -0.003 0.000 0.193 89 E C 2.288 179.017 176.600 0.215 0.000 0.988 89 E CA 1.047 57.562 56.400 0.190 0.000 0.804 89 E CB -0.797 28.999 29.700 0.160 0.000 0.745 89 E HN 0.529 nan 8.360 nan 0.000 0.458 90 H N 0.299 119.499 119.070 0.216 0.000 2.353 90 H HA -0.087 4.468 4.556 -0.003 0.000 0.300 90 H C 2.002 177.516 175.328 0.311 0.000 1.090 90 H CA 1.617 57.834 56.048 0.282 0.000 1.327 90 H CB -0.075 29.890 29.762 0.337 0.000 1.383 90 H HN 0.198 nan 8.280 nan 0.000 0.508 91 G N 1.014 109.815 108.800 0.003 0.000 2.469 91 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.219 91 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.219 91 G C 1.839 176.526 174.900 -0.354 0.000 1.150 91 G CA 0.888 45.753 45.100 -0.391 0.000 0.763 91 G HN 0.393 nan 8.290 nan 0.000 0.561 92 K N -0.935 119.382 120.400 -0.138 0.000 2.209 92 K HA -0.072 4.247 4.320 -0.003 0.000 0.204 92 K C 2.129 178.701 176.600 -0.048 0.000 1.048 92 K CA 0.995 57.224 56.287 -0.096 0.000 0.940 92 K CB -0.223 32.277 32.500 0.001 0.000 0.729 92 K HN 0.470 nan 8.250 nan 0.000 0.451 93 Y N 0.736 120.971 120.300 -0.108 0.000 2.184 93 Y HA -0.198 4.351 4.550 -0.002 0.000 0.290 93 Y C 1.622 177.506 175.900 -0.025 0.000 1.129 93 Y CA 1.311 59.382 58.100 -0.048 0.000 1.144 93 Y CB -0.022 38.439 38.460 0.001 0.000 0.995 93 Y HN 0.090 nan 8.280 nan 0.000 0.513 94 F N -1.002 118.713 119.950 -0.391 0.000 2.678 94 F HA 0.446 4.971 4.527 -0.003 0.000 0.305 94 F C -0.555 175.187 175.800 -0.096 0.000 1.090 94 F CA -0.927 56.875 58.000 -0.329 0.000 1.272 94 F CB -0.598 38.231 39.000 -0.284 0.000 1.060 94 F HN -0.204 nan 8.300 nan 0.000 0.576 95 I N 1.567 121.681 120.570 -0.759 0.000 2.354 95 I HA 0.394 4.562 4.170 -0.003 0.000 0.286 95 I C 1.332 177.233 176.117 -0.361 0.000 1.007 95 I CA -0.662 60.261 61.300 -0.629 0.000 1.167 95 I CB 1.449 38.984 38.000 -0.776 0.000 1.320 95 I HN 0.243 nan 8.210 nan 0.000 0.458 96 G N 5.169 113.799 108.800 -0.283 0.000 2.396 96 G HA2 0.017 3.976 3.960 -0.003 0.000 0.214 96 G HA3 0.017 3.976 3.960 -0.003 0.000 0.214 96 G C 0.475 175.265 174.900 -0.183 0.000 1.166 96 G CA 0.528 45.499 45.100 -0.214 0.000 0.793 96 G HN 0.590 nan 8.290 nan 0.000 0.533 97 Q N -1.042 118.647 119.800 -0.186 0.000 2.377 97 Q HA 0.632 4.971 4.340 -0.003 0.000 0.279 97 Q C -1.931 173.983 176.000 -0.144 0.000 1.049 97 Q CA -0.727 54.989 55.803 -0.145 0.000 0.825 97 Q CB 3.005 31.672 28.738 -0.118 0.000 1.401 97 Q HN 0.085 nan 8.270 nan 0.000 0.404 98 L N 2.199 123.350 121.223 -0.119 0.000 2.455 98 L HA 0.620 4.959 4.340 -0.003 0.000 0.264 98 L C -1.821 174.996 176.870 -0.088 0.000 0.968 98 L CA -0.570 54.217 54.840 -0.089 0.000 0.827 98 L CB 2.067 44.066 42.059 -0.100 0.000 1.317 98 L HN 0.633 nan 8.230 nan 0.000 0.407 99 K N 6.607 126.936 120.400 -0.117 0.000 2.450 99 K HA 0.704 5.022 4.320 -0.003 0.000 0.257 99 K C -2.788 173.559 176.600 -0.423 0.000 0.953 99 K CA -1.803 54.312 56.287 -0.287 0.000 0.844 99 K CB 1.760 34.027 32.500 -0.389 0.000 1.103 99 K HN 0.229 nan 8.250 nan 0.000 0.429 100 P HA 0.386 nan 4.420 nan 0.000 0.290 100 P C -1.190 175.736 177.300 -0.623 0.000 1.275 100 P CA -0.437 62.321 63.100 -0.570 0.000 0.841 100 P CB 0.625 32.146 31.700 -0.298 0.000 1.042 101 F N 0.538 120.305 119.950 -0.306 0.000 2.499 101 F HA 0.278 4.803 4.527 -0.004 0.000 0.333 101 F C -0.048 175.632 175.800 -0.200 0.000 1.138 101 F CA -1.019 56.867 58.000 -0.191 0.000 0.945 101 F CB 1.477 40.387 39.000 -0.151 0.000 1.181 101 F HN -0.073 nan 8.300 nan 0.000 0.435 102 V N 3.001 122.933 119.914 0.029 0.000 2.455 102 V HA 0.350 4.468 4.120 -0.003 0.000 0.273 102 V C 0.414 176.500 176.094 -0.012 0.000 1.045 102 V CA -0.409 61.879 62.300 -0.020 0.000 0.976 102 V CB 1.026 32.824 31.823 -0.041 0.000 0.993 102 V HN 0.880 nan 8.190 nan 0.000 0.475 103 T N 1.874 116.403 114.554 -0.041 0.000 2.936 103 T HA 0.680 5.029 4.350 -0.003 0.000 0.282 103 T C -0.533 174.139 174.700 -0.047 0.000 1.003 103 T CA -0.778 61.289 62.100 -0.055 0.000 1.005 103 T CB 2.214 71.030 68.868 -0.086 0.000 1.097 103 T HN 0.738 nan 8.240 nan 0.000 0.532 104 E N 0.425 120.598 120.200 -0.044 0.000 2.256 104 E HA 0.268 4.616 4.350 -0.003 0.000 0.268 104 E C -0.827 175.757 176.600 -0.027 0.000 0.877 104 E CA -0.736 55.645 56.400 -0.030 0.000 0.757 104 E CB 1.363 31.047 29.700 -0.026 0.000 1.183 104 E HN 0.590 nan 8.360 nan 0.000 0.418 105 E N 3.821 124.013 120.200 -0.014 0.000 2.383 105 E HA 0.095 4.443 4.350 -0.003 0.000 0.264 105 E C 0.517 177.113 176.600 -0.006 0.000 1.050 105 E CA 0.133 56.529 56.400 -0.006 0.000 0.896 105 E CB 1.241 30.946 29.700 0.008 0.000 0.982 105 E HN 0.602 nan 8.360 nan 0.000 0.424 106 L N 0.759 121.979 121.223 -0.005 0.000 2.717 106 L HA 0.206 4.545 4.340 -0.003 0.000 0.239 106 L C 0.491 177.361 176.870 -0.000 0.000 1.086 106 L CA 0.122 54.959 54.840 -0.006 0.000 0.897 106 L CB 0.688 42.740 42.059 -0.011 0.000 1.214 106 L HN 0.164 nan 8.230 nan 0.000 0.508 107 V N 0.000 119.917 119.914 0.004 0.000 2.409 107 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 107 V CA 0.000 62.305 62.300 0.008 0.000 1.235 107 V CB 0.000 31.828 31.823 0.008 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556