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 3ihx_1_D DATA FIRST_RESID 7 DATA SEQUENCE PIPNRPVLTR ARASLPLVLY IDRFLGGVFS KRRIPKRTQF GPVEGXXXXX DATA SEQUENCE XXXXDCYIHL KVXXXXXXXX XXXXXXXXWF ELSDETLCNW MMFVRPAQNH DATA SEQUENCE LEQNLVAYQY GHHVYYTTIK NVEPKQELKV WYAASYAEFV N 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.300 177.300 -0.001 0.000 1.155 7 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 7 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 8 I N 1.004 121.574 120.570 -0.000 0.000 2.474 8 I HA 0.999 5.164 4.170 -0.009 0.000 0.294 8 I C -2.545 173.572 176.117 -0.000 0.000 1.005 8 I CA -1.239 60.061 61.300 -0.000 0.000 1.113 8 I CB 1.191 39.190 38.000 -0.001 0.000 1.289 8 I HN 0.456 nan 8.210 nan 0.000 0.436 9 P HA 0.579 nan 4.420 nan 0.000 0.292 9 P C -1.223 176.077 177.300 0.001 0.000 1.313 9 P CA -0.720 62.380 63.100 0.000 0.000 0.965 9 P CB 1.117 32.817 31.700 -0.000 0.000 1.303 10 N N 1.137 119.838 118.700 0.002 0.000 2.407 10 N HA 0.011 4.745 4.740 -0.009 0.000 0.250 10 N C 0.520 176.032 175.510 0.002 0.000 1.236 10 N CA 0.190 53.242 53.050 0.002 0.000 0.879 10 N CB 0.592 39.081 38.487 0.003 0.000 1.088 10 N HN 0.450 nan 8.380 nan 0.000 0.450 11 R N 1.912 122.414 120.500 0.003 0.000 2.308 11 R HA 0.293 4.628 4.340 -0.009 0.000 0.305 11 R C -2.238 174.064 176.300 0.004 0.000 1.053 11 R CA -1.159 54.943 56.100 0.003 0.000 0.957 11 R CB 0.144 30.446 30.300 0.003 0.000 1.022 11 R HN 0.333 nan 8.270 nan 0.000 0.461 12 P HA 0.021 nan 4.420 nan 0.000 0.268 12 P C -1.230 176.076 177.300 0.009 0.000 1.205 12 P CA -0.364 62.739 63.100 0.005 0.000 0.771 12 P CB 0.917 32.618 31.700 0.003 0.000 0.858 13 V N 4.591 124.512 119.914 0.012 0.000 2.364 13 V HA 0.197 4.311 4.120 -0.009 0.000 0.272 13 V C 0.625 176.732 176.094 0.022 0.000 1.036 13 V CA -0.466 61.844 62.300 0.017 0.000 0.880 13 V CB 0.472 32.305 31.823 0.017 0.000 0.991 13 V HN 0.422 nan 8.190 nan 0.000 0.460 14 L N 3.809 125.049 121.223 0.028 0.000 2.468 14 L HA 0.421 4.755 4.340 -0.009 0.000 0.254 14 L C 1.219 178.119 176.870 0.050 0.000 1.171 14 L CA -0.358 54.505 54.840 0.039 0.000 0.809 14 L CB 0.990 43.075 42.059 0.042 0.000 1.155 14 L HN 0.771 nan 8.230 nan 0.000 0.473 15 T N -2.006 112.589 114.554 0.069 0.000 2.828 15 T HA 0.244 4.589 4.350 -0.009 0.000 0.290 15 T C 1.348 176.097 174.700 0.083 0.000 1.019 15 T CA 0.057 62.200 62.100 0.072 0.000 1.031 15 T CB 1.102 70.023 68.868 0.088 0.000 1.001 15 T HN 0.713 nan 8.240 nan 0.000 0.531 16 R N 1.070 121.608 120.500 0.063 0.000 2.136 16 R HA -0.094 4.241 4.340 -0.009 0.000 0.242 16 R C 2.915 179.276 176.300 0.100 0.000 1.131 16 R CA 2.877 59.013 56.100 0.061 0.000 0.937 16 R CB -1.912 28.405 30.300 0.030 0.000 0.863 16 R HN 1.104 nan 8.270 nan 0.000 0.435 17 A N 0.823 123.709 122.820 0.109 0.000 1.908 17 A HA -0.189 4.126 4.320 -0.009 0.000 0.218 17 A C 2.500 180.311 177.584 0.378 0.000 1.181 17 A CA 1.813 53.964 52.037 0.190 0.000 0.627 17 A CB -0.392 18.638 19.000 0.049 0.000 0.818 17 A HN 0.658 nan 8.150 nan 0.000 0.445 18 R N -0.698 120.001 120.500 0.331 0.000 2.090 18 R HA 0.057 4.392 4.340 -0.009 0.000 0.228 18 R C 2.533 178.912 176.300 0.132 0.000 1.110 18 R CA 0.950 57.184 56.100 0.222 0.000 0.973 18 R CB -0.495 29.877 30.300 0.121 0.000 0.869 18 R HN 0.492 nan 8.270 nan 0.000 0.440 19 A N 1.656 124.545 122.820 0.114 0.000 1.873 19 A HA -0.253 4.061 4.320 -0.009 0.000 0.218 19 A C 2.214 179.847 177.584 0.080 0.000 1.193 19 A CA 2.321 54.404 52.037 0.077 0.000 0.629 19 A CB -0.820 18.220 19.000 0.067 0.000 0.826 19 A HN 0.460 nan 8.150 nan 0.000 0.447 20 S N -1.018 114.762 115.700 0.134 0.000 2.507 20 S HA 0.049 4.514 4.470 -0.009 0.000 0.235 20 S C 0.658 175.320 174.600 0.103 0.000 0.988 20 S CA 0.385 58.688 58.200 0.171 0.000 0.944 20 S CB -0.794 62.568 63.200 0.269 0.000 0.762 20 S HN 0.353 nan 8.310 nan 0.000 0.526 21 L N 3.702 124.923 121.223 -0.004 0.000 2.628 21 L HA 0.248 4.583 4.340 -0.009 0.000 0.274 21 L C -2.267 174.384 176.870 -0.366 0.000 1.209 21 L CA -1.407 53.208 54.840 -0.375 0.000 0.930 21 L CB -0.443 41.495 42.059 -0.201 0.000 1.183 21 L HN 0.066 nan 8.230 nan 0.000 0.492 22 P HA 0.021 nan 4.420 nan 0.000 0.268 22 P C 0.782 177.972 177.300 -0.183 0.000 1.208 22 P CA 0.254 63.197 63.100 -0.263 0.000 0.777 22 P CB 0.506 32.069 31.700 -0.227 0.000 0.875 23 L N 2.360 123.536 121.223 -0.079 0.000 2.313 23 L HA -0.044 4.290 4.340 -0.009 0.000 0.214 23 L C 1.826 178.693 176.870 -0.005 0.000 1.119 23 L CA 1.881 56.699 54.840 -0.037 0.000 0.809 23 L CB -1.883 40.166 42.059 -0.016 0.000 0.933 23 L HN 0.431 nan 8.230 nan 0.000 0.449 24 V N -3.534 116.384 119.914 0.007 0.000 3.602 24 V HA 0.449 4.564 4.120 -0.009 0.000 0.289 24 V C 0.313 176.440 176.094 0.054 0.000 1.265 24 V CA -0.146 62.183 62.300 0.048 0.000 1.202 24 V CB -0.928 30.940 31.823 0.075 0.000 1.012 24 V HN 0.376 nan 8.190 nan 0.000 0.431 25 L N 1.166 122.387 121.223 -0.004 0.000 2.409 25 L HA 0.746 5.081 4.340 -0.009 0.000 0.262 25 L C -0.650 176.234 176.870 0.024 0.000 0.992 25 L CA -1.180 53.619 54.840 -0.069 0.000 0.817 25 L CB 2.301 44.175 42.059 -0.309 0.000 1.350 25 L HN 0.457 nan 8.230 nan 0.000 0.411 26 Y N -0.096 120.181 120.300 -0.038 0.000 2.562 26 Y HA 0.820 5.365 4.550 -0.008 0.000 0.345 26 Y C -1.098 174.801 175.900 -0.001 0.000 1.045 26 Y CA -1.435 56.641 58.100 -0.040 0.000 1.028 26 Y CB 1.076 39.520 38.460 -0.028 0.000 1.297 26 Y HN 0.366 nan 8.280 nan 0.000 0.463 27 I N 3.213 123.804 120.570 0.035 0.000 2.312 27 I HA 0.175 4.340 4.170 -0.009 0.000 0.290 27 I C -0.600 175.575 176.117 0.096 0.000 1.008 27 I CA -0.419 60.842 61.300 -0.064 0.000 1.226 27 I CB 0.968 38.774 38.000 -0.324 0.000 1.371 27 I HN 0.615 nan 8.210 nan 0.000 0.468 28 D N 6.112 126.592 120.400 0.133 0.000 2.316 28 D HA 0.203 4.838 4.640 -0.009 0.000 0.245 28 D C 1.133 177.462 176.300 0.047 0.000 1.171 28 D CA -0.061 54.023 54.000 0.140 0.000 0.856 28 D CB 1.229 42.011 40.800 -0.029 0.000 1.090 28 D HN 0.620 nan 8.370 nan 0.000 0.476 29 R N 3.278 123.736 120.500 -0.070 0.000 2.189 29 R HA -0.038 4.297 4.340 -0.009 0.000 0.218 29 R C 1.677 177.806 176.300 -0.285 0.000 1.074 29 R CA 1.126 57.081 56.100 -0.242 0.000 0.991 29 R CB -1.109 28.927 30.300 -0.439 0.000 0.883 29 R HN 0.553 nan 8.270 nan 0.000 0.457 30 F N -0.225 119.725 119.950 -0.001 0.000 2.317 30 F HA 0.245 4.767 4.527 -0.009 0.000 0.293 30 F C 2.730 178.541 175.800 0.019 0.000 1.085 30 F CA 1.158 59.158 58.000 0.000 0.000 1.390 30 F CB 0.070 39.058 39.000 -0.020 0.000 1.077 30 F HN 0.208 nan 8.300 nan 0.000 0.517 31 L N -0.143 121.209 121.223 0.215 0.000 2.616 31 L HA 0.670 5.005 4.340 -0.009 0.000 0.229 31 L C 1.231 178.228 176.870 0.211 0.000 1.110 31 L CA 0.489 55.440 54.840 0.185 0.000 0.884 31 L CB -1.229 40.917 42.059 0.146 0.000 1.115 31 L HN 0.336 nan 8.230 nan 0.000 0.481 32 G N -1.272 107.635 108.800 0.178 0.000 2.797 32 G HA2 0.468 4.422 3.960 -0.009 0.000 0.686 32 G HA3 0.468 4.422 3.960 -0.009 0.000 0.686 32 G C 0.788 175.835 174.900 0.245 0.000 1.452 32 G CA -0.007 45.192 45.100 0.164 0.000 0.986 32 G HN 2.856 nan 8.290 nan 0.000 0.595 33 G N -1.247 107.661 108.800 0.180 0.000 2.612 33 G HA2 0.371 4.325 3.960 -0.009 0.000 0.686 33 G HA3 0.371 4.325 3.960 -0.009 0.000 0.686 33 G C -0.392 174.565 174.900 0.095 0.000 1.274 33 G CA 0.098 45.268 45.100 0.117 0.000 0.849 33 G HN 1.990 nan 8.290 nan 0.000 0.595 34 V N 0.664 120.537 119.914 -0.068 0.000 2.532 34 V HA 0.847 4.962 4.120 -0.009 0.000 0.295 34 V C -0.031 175.831 176.094 -0.386 0.000 1.041 34 V CA -0.251 61.977 62.300 -0.119 0.000 0.926 34 V CB 1.292 33.101 31.823 -0.023 0.000 0.992 34 V HN 0.683 nan 8.190 nan 0.000 0.457 35 F N 0.670 120.328 119.950 -0.487 0.000 2.629 35 F HA 0.717 5.239 4.527 -0.008 0.000 0.316 35 F C 0.532 176.071 175.800 -0.435 0.000 1.081 35 F CA -0.516 57.177 58.000 -0.512 0.000 0.954 35 F CB 1.815 40.332 39.000 -0.805 0.000 1.337 35 F HN 0.503 nan 8.300 nan 0.000 0.474 36 S N 0.400 116.124 115.700 0.040 0.000 2.457 36 S HA 0.548 5.013 4.470 -0.009 0.000 0.289 36 S C 0.880 175.635 174.600 0.258 0.000 1.163 36 S CA -0.102 58.161 58.200 0.104 0.000 1.078 36 S CB 0.968 64.233 63.200 0.108 0.000 0.987 36 S HN 0.796 nan 8.310 nan 0.000 0.482 37 K N 1.085 121.651 120.400 0.276 0.000 2.155 37 K HA 0.417 4.732 4.320 -0.009 0.000 0.203 37 K C 1.259 177.952 176.600 0.156 0.000 1.052 37 K CA 1.916 58.363 56.287 0.267 0.000 0.948 37 K CB -0.892 31.717 32.500 0.182 0.000 0.728 37 K HN 1.329 nan 8.250 nan 0.000 0.448 38 R N -1.738 118.839 120.500 0.128 0.000 2.885 38 R HA 0.785 5.120 4.340 -0.009 0.000 0.260 38 R C 0.312 176.667 176.300 0.091 0.000 1.107 38 R CA 0.018 56.173 56.100 0.092 0.000 0.978 38 R CB -0.388 29.953 30.300 0.068 0.000 1.227 38 R HN 1.009 nan 8.270 nan 0.000 0.473 39 R N 0.576 121.119 120.500 0.071 0.000 2.489 39 R HA 0.618 4.953 4.340 -0.009 0.000 0.287 39 R C 0.068 176.411 176.300 0.072 0.000 1.053 39 R CA 0.465 56.605 56.100 0.068 0.000 1.036 39 R CB -0.680 29.651 30.300 0.051 0.000 0.966 39 R HN 0.606 nan 8.270 nan 0.000 0.432 40 I N 4.975 125.595 120.570 0.084 0.000 2.411 40 I HA 0.296 4.461 4.170 -0.009 0.000 0.284 40 I C -2.309 173.850 176.117 0.071 0.000 1.012 40 I CA -2.396 58.960 61.300 0.092 0.000 1.119 40 I CB 2.566 40.664 38.000 0.163 0.000 1.261 40 I HN 0.493 nan 8.210 nan 0.000 0.448 41 P HA 0.013 nan 4.420 nan 0.000 0.269 41 P C -0.428 176.895 177.300 0.039 0.000 1.209 41 P CA -0.397 62.722 63.100 0.032 0.000 0.776 41 P CB 0.529 32.236 31.700 0.012 0.000 0.876 42 K N 2.722 123.147 120.400 0.041 0.000 2.578 42 K HA -0.177 4.138 4.320 -0.009 0.000 0.279 42 K C 0.785 177.401 176.600 0.025 0.000 0.983 42 K CA 0.718 57.030 56.287 0.042 0.000 1.078 42 K CB -0.141 32.380 32.500 0.036 0.000 0.852 42 K HN 0.433 nan 8.250 nan 0.000 0.490 43 R N 1.224 121.744 120.500 0.033 0.000 3.908 43 R HA -0.143 4.192 4.340 -0.009 0.000 0.381 43 R C -1.002 175.283 176.300 -0.024 0.000 1.135 43 R CA 1.030 57.137 56.100 0.012 0.000 0.990 43 R CB -1.834 28.464 30.300 -0.003 0.000 1.557 43 R HN 0.734 nan 8.270 nan 0.000 0.535 44 T N 1.019 115.550 114.554 -0.039 0.000 2.869 44 T HA 0.134 4.479 4.350 -0.009 0.000 0.295 44 T C -0.128 174.453 174.700 -0.198 0.000 0.987 44 T CA -0.126 61.883 62.100 -0.151 0.000 1.109 44 T CB 1.540 70.290 68.868 -0.197 0.000 0.932 44 T HN 0.177 nan 8.240 nan 0.000 0.518 45 Q N 3.117 122.759 119.800 -0.263 0.000 2.325 45 Q HA 0.421 4.756 4.340 -0.009 0.000 0.262 45 Q C -1.428 174.413 176.000 -0.264 0.000 0.968 45 Q CA -0.498 55.203 55.803 -0.171 0.000 0.877 45 Q CB 0.525 29.190 28.738 -0.122 0.000 1.253 45 Q HN 0.507 nan 8.270 nan 0.000 0.448 46 F N 1.332 121.406 119.950 0.208 0.000 2.497 46 F HA 0.782 5.304 4.527 -0.009 0.000 0.331 46 F C 1.059 176.989 175.800 0.216 0.000 1.060 46 F CA 0.623 58.792 58.000 0.283 0.000 0.989 46 F CB 1.814 41.088 39.000 0.457 0.000 1.245 46 F HN 0.815 nan 8.300 nan 0.000 0.486 47 G N 1.001 110.039 108.800 0.397 0.000 2.566 47 G HA2 0.019 3.973 3.960 -0.009 0.000 0.599 47 G HA3 0.019 3.973 3.960 -0.009 0.000 0.599 47 G C -3.158 171.794 174.900 0.088 0.000 1.292 47 G CA -1.296 43.801 45.100 -0.004 0.000 0.922 47 G HN 0.541 nan 8.290 nan 0.000 0.514 48 P HA 0.492 nan 4.420 nan 0.000 0.278 48 P C 0.425 177.370 177.300 -0.591 0.000 1.238 48 P CA -0.296 62.402 63.100 -0.670 0.000 0.794 48 P CB 1.225 32.483 31.700 -0.737 0.000 0.955 49 V N 2.698 122.159 119.914 -0.755 0.000 2.644 49 V HA -0.050 4.065 4.120 -0.009 0.000 0.305 49 V C 0.944 176.570 176.094 -0.780 0.000 1.053 49 V CA 0.812 62.561 62.300 -0.918 0.000 1.186 49 V CB -0.874 30.232 31.823 -1.196 0.000 0.895 49 V HN 0.564 nan 8.190 nan 0.000 0.490 50 E N 2.170 121.980 120.200 -0.649 0.000 2.238 50 E HA 0.720 5.065 4.350 -0.009 0.000 0.267 50 E C 0.211 176.674 176.600 -0.229 0.000 0.887 50 E CA 0.067 56.284 56.400 -0.305 0.000 0.769 50 E CB 2.184 31.765 29.700 -0.198 0.000 1.187 50 E HN 1.056 nan 8.360 nan 0.000 0.416 62 C N 2.004 120.993 119.300 -0.518 0.000 3.370 62 C HA 0.832 5.287 4.460 -0.009 0.000 0.190 62 C C -0.264 174.691 174.990 -0.058 0.000 1.647 62 C CA -0.564 58.330 59.018 -0.206 0.000 1.277 62 C CB -1.238 26.479 27.740 -0.038 0.000 2.037 62 C HN 1.088 nan 8.230 nan 0.000 0.537 63 Y N -2.636 117.690 120.300 0.043 0.000 2.638 63 Y HA 0.641 5.186 4.550 -0.008 0.000 0.334 63 Y C -0.099 175.848 175.900 0.079 0.000 1.182 63 Y CA -1.579 56.559 58.100 0.063 0.000 1.102 63 Y CB -0.412 38.091 38.460 0.072 0.000 1.343 63 Y HN 1.174 nan 8.280 nan 0.000 0.463 64 I N 0.838 121.569 120.570 0.269 0.000 2.948 64 I HA 0.172 4.337 4.170 -0.009 0.000 0.303 64 I C -0.061 176.319 176.117 0.438 0.000 1.224 64 I CA 0.312 61.722 61.300 0.183 0.000 1.442 64 I CB -0.551 37.471 38.000 0.037 0.000 1.328 64 I HN 0.704 nan 8.210 nan 0.000 0.578 65 H N 5.905 125.133 119.070 0.262 0.000 2.668 65 H HA 0.699 5.250 4.556 -0.008 0.000 0.303 65 H C -0.506 175.181 175.328 0.597 0.000 1.074 65 H CA -0.618 55.645 56.048 0.359 0.000 1.406 65 H CB 1.121 30.929 29.762 0.077 0.000 1.442 65 H HN 0.639 nan 8.280 nan 0.000 0.482 66 L N 2.854 124.560 121.223 0.806 0.000 2.319 66 L HA 0.426 4.760 4.340 -0.009 0.000 0.281 66 L C 0.649 177.785 176.870 0.443 0.000 1.005 66 L CA -0.857 54.408 54.840 0.710 0.000 0.828 66 L CB 0.952 43.441 42.059 0.716 0.000 1.227 66 L HN 0.539 nan 8.230 nan 0.000 0.415 67 K N 2.718 123.068 120.400 -0.084 0.000 2.185 67 K HA 0.854 5.169 4.320 -0.009 0.000 0.271 67 K C -0.246 176.306 176.600 -0.081 0.000 1.013 67 K CA 0.223 56.059 56.287 -0.751 0.000 0.943 67 K CB 1.069 32.678 32.500 -1.486 0.000 0.998 67 K HN 0.518 nan 8.250 nan 0.000 0.468 86 F N 2.172 122.262 119.950 0.234 0.000 2.467 86 F HA 0.459 4.981 4.527 -0.010 0.000 0.362 86 F C 1.192 177.006 175.800 0.024 0.000 1.090 86 F CA -0.023 58.024 58.000 0.078 0.000 1.202 86 F CB 0.657 39.666 39.000 0.016 0.000 1.113 86 F HN 0.418 nan 8.300 nan 0.000 0.541 87 E N 5.504 125.785 120.200 0.136 0.000 2.026 87 E HA 0.328 4.673 4.350 -0.009 0.000 0.253 87 E C 0.271 176.666 176.600 -0.342 0.000 1.056 87 E CA -0.268 56.101 56.400 -0.053 0.000 0.927 87 E CB -0.429 29.291 29.700 0.035 0.000 1.172 87 E HN 0.798 nan 8.360 nan 0.000 0.445 88 L N 1.620 122.291 121.223 -0.921 0.000 2.801 88 L HA 0.012 4.346 4.340 -0.009 0.000 0.250 88 L C 1.951 178.440 176.870 -0.635 0.000 1.222 88 L CA 0.658 55.007 54.840 -0.818 0.000 1.054 88 L CB -0.594 40.980 42.059 -0.807 0.000 1.330 88 L HN 0.637 nan 8.230 nan 0.000 0.426 89 S N -2.564 112.902 115.700 -0.389 0.000 2.404 89 S HA -0.024 4.441 4.470 -0.009 0.000 0.223 89 S C 0.751 175.289 174.600 -0.104 0.000 1.040 89 S CA -0.113 58.018 58.200 -0.115 0.000 0.957 89 S CB 0.135 63.362 63.200 0.046 0.000 0.826 89 S HN 0.353 nan 8.310 nan 0.000 0.491 90 D N 1.361 121.695 120.400 -0.111 0.000 2.177 90 D HA 0.290 4.925 4.640 -0.009 0.000 0.247 90 D C 0.448 176.684 176.300 -0.106 0.000 1.063 90 D CA -0.291 53.663 54.000 -0.076 0.000 0.867 90 D CB 1.435 42.209 40.800 -0.044 0.000 1.168 90 D HN 0.244 nan 8.370 nan 0.000 0.445 91 E N 0.877 121.035 120.200 -0.070 0.000 2.427 91 E HA -0.052 4.293 4.350 -0.009 0.000 0.196 91 E C 1.048 177.639 176.600 -0.015 0.000 1.028 91 E CA 0.706 57.074 56.400 -0.053 0.000 0.864 91 E CB 0.312 30.033 29.700 0.035 0.000 0.813 91 E HN 0.566 nan 8.360 nan 0.000 0.514 92 T N -2.097 112.448 114.554 -0.014 0.000 3.022 92 T HA 0.177 4.522 4.350 -0.009 0.000 0.250 92 T C 1.745 176.436 174.700 -0.015 0.000 1.060 92 T CA -0.148 61.951 62.100 -0.002 0.000 1.013 92 T CB 0.081 68.953 68.868 0.007 0.000 0.982 92 T HN 0.018 nan 8.240 nan 0.000 0.508 93 L N 0.406 121.609 121.223 -0.034 0.000 2.463 93 L HA 0.378 4.713 4.340 -0.009 0.000 0.219 93 L C 0.585 177.420 176.870 -0.058 0.000 1.088 93 L CA -0.183 54.636 54.840 -0.035 0.000 0.849 93 L CB 0.065 42.105 42.059 -0.031 0.000 1.012 93 L HN 0.317 nan 8.230 nan 0.000 0.468 94 C N 0.004 119.243 119.300 -0.100 0.000 2.595 94 C HA 0.479 4.934 4.460 -0.009 0.000 0.338 94 C C 0.380 175.282 174.990 -0.147 0.000 1.219 94 C CA -1.324 57.597 59.018 -0.161 0.000 1.811 94 C CB 1.258 28.845 27.740 -0.256 0.000 2.313 94 C HN 0.402 nan 8.230 nan 0.000 0.499 95 N N 0.896 119.476 118.700 -0.201 0.000 2.405 95 N HA 0.134 4.869 4.740 -0.009 0.000 0.269 95 N C 1.100 176.510 175.510 -0.167 0.000 1.249 95 N CA -0.838 52.133 53.050 -0.132 0.000 0.974 95 N CB 0.152 38.541 38.487 -0.162 0.000 1.204 95 N HN 0.977 nan 8.380 nan 0.000 0.565 96 W N -0.580 120.703 121.300 -0.027 0.000 2.341 96 W HA -0.150 4.504 4.660 -0.009 0.000 0.283 96 W C 0.969 177.513 176.519 0.041 0.000 1.215 96 W CA 0.553 57.964 57.345 0.111 0.000 1.211 96 W CB -1.013 28.514 29.460 0.111 0.000 1.131 96 W HN 0.381 nan 8.180 nan 0.000 0.552 97 M N 1.434 120.460 119.600 -0.957 0.000 2.539 97 M HA -0.166 4.308 4.480 -0.009 0.000 0.261 97 M C 2.364 178.424 176.300 -0.399 0.000 1.069 97 M CA 1.932 56.645 55.300 -0.978 0.000 1.081 97 M CB -0.550 31.185 32.600 -1.443 0.000 1.412 97 M HN 0.083 nan 8.290 nan 0.000 0.482 98 M N -1.766 117.584 119.600 -0.416 0.000 2.435 98 M HA -0.120 4.354 4.480 -0.009 0.000 0.262 98 M C 0.804 176.946 176.300 -0.263 0.000 1.065 98 M CA 1.690 56.755 55.300 -0.393 0.000 1.076 98 M CB -0.526 31.746 32.600 -0.546 0.000 1.403 98 M HN 0.039 nan 8.290 nan 0.000 0.454 99 F N 0.497 120.453 119.950 0.009 0.000 2.746 99 F HA 0.295 4.817 4.527 -0.008 0.000 0.297 99 F C 0.607 176.448 175.800 0.068 0.000 1.113 99 F CA -0.342 57.697 58.000 0.064 0.000 1.367 99 F CB 0.201 39.264 39.000 0.106 0.000 1.111 99 F HN -0.188 nan 8.300 nan 0.000 0.590 100 V N 2.632 122.690 119.914 0.239 0.000 2.397 100 V HA 0.109 4.224 4.120 -0.009 0.000 0.262 100 V C 0.562 176.714 176.094 0.098 0.000 1.047 100 V CA -0.595 61.803 62.300 0.163 0.000 1.003 100 V CB -0.150 31.799 31.823 0.210 0.000 1.037 100 V HN 0.091 nan 8.190 nan 0.000 0.480 101 R N 6.492 127.028 120.500 0.061 0.000 2.734 101 R HA 0.216 4.550 4.340 -0.009 0.000 0.266 101 R C -2.265 174.051 176.300 0.026 0.000 1.044 101 R CA -1.147 54.983 56.100 0.049 0.000 1.128 101 R CB 0.239 30.556 30.300 0.029 0.000 1.010 101 R HN 0.470 nan 8.270 nan 0.000 0.461 102 P HA 0.071 nan 4.420 nan 0.000 0.276 102 P C -0.993 176.315 177.300 0.014 0.000 1.235 102 P CA -0.236 62.934 63.100 0.116 0.000 0.772 102 P CB 1.105 32.952 31.700 0.246 0.000 0.871 103 A N 3.115 125.935 122.820 -0.001 0.000 2.511 103 A HA 0.370 4.685 4.320 -0.009 0.000 0.242 103 A C 1.495 178.930 177.584 -0.249 0.000 1.069 103 A CA 0.496 52.475 52.037 -0.097 0.000 0.763 103 A CB -0.465 18.502 19.000 -0.055 0.000 1.001 103 A HN 0.606 nan 8.150 nan 0.000 0.498 104 Q N 1.216 120.885 119.800 -0.219 0.000 2.384 104 Q HA 0.295 4.630 4.340 -0.009 0.000 0.207 104 Q C 0.291 176.138 176.000 -0.254 0.000 0.904 104 Q CA 1.216 56.863 55.803 -0.260 0.000 0.933 104 Q CB -0.462 28.174 28.738 -0.169 0.000 1.077 104 Q HN 1.192 nan 8.270 nan 0.000 0.522 105 N N -2.935 115.632 118.700 -0.221 0.000 3.179 105 N HA 0.219 4.954 4.740 -0.009 0.000 0.250 105 N C 0.136 175.552 175.510 -0.157 0.000 1.507 105 N CA 0.060 52.992 53.050 -0.197 0.000 0.883 105 N CB -0.146 38.211 38.487 -0.217 0.000 1.435 105 N HN 0.207 nan 8.380 nan 0.000 0.532 106 H N -1.023 118.006 119.070 -0.068 0.000 2.512 106 H HA 0.342 4.892 4.556 -0.009 0.000 0.279 106 H C 1.126 176.442 175.328 -0.019 0.000 0.999 106 H CA 0.890 56.918 56.048 -0.033 0.000 1.283 106 H CB -0.202 29.552 29.762 -0.013 0.000 1.421 106 H HN 0.386 nan 8.280 nan 0.000 0.554 107 L N 0.846 121.767 121.223 -0.504 0.000 2.079 107 L HA -0.186 4.149 4.340 -0.009 0.000 0.210 107 L C 2.497 179.318 176.870 -0.082 0.000 1.081 107 L CA 2.194 56.901 54.840 -0.221 0.000 0.752 107 L CB -0.401 41.502 42.059 -0.259 0.000 0.896 107 L HN 0.658 nan 8.230 nan 0.000 0.433 108 E N -0.367 119.775 120.200 -0.096 0.000 2.389 108 E HA -0.075 4.269 4.350 -0.009 0.000 0.199 108 E C 1.155 177.731 176.600 -0.040 0.000 0.978 108 E CA -0.315 56.046 56.400 -0.064 0.000 0.912 108 E CB -0.028 29.624 29.700 -0.082 0.000 0.907 108 E HN 0.405 nan 8.360 nan 0.000 0.494 109 Q N 1.853 121.641 119.800 -0.020 0.000 2.263 109 Q HA -0.026 4.309 4.340 -0.009 0.000 0.289 109 Q C -0.341 175.681 176.000 0.036 0.000 1.061 109 Q CA 0.755 56.567 55.803 0.016 0.000 0.927 109 Q CB 0.369 29.141 28.738 0.058 0.000 1.154 109 Q HN 0.346 nan 8.270 nan 0.000 0.378 110 N N 3.827 122.545 118.700 0.030 0.000 2.143 110 N HA 0.214 4.949 4.740 -0.009 0.000 0.229 110 N C -0.957 174.602 175.510 0.081 0.000 1.294 110 N CA -0.138 52.945 53.050 0.055 0.000 0.883 110 N CB 0.542 39.055 38.487 0.043 0.000 1.148 110 N HN 0.342 nan 8.380 nan 0.000 0.511 111 L N 0.737 121.997 121.223 0.062 0.000 2.370 111 L HA 0.749 5.084 4.340 -0.009 0.000 0.266 111 L C -0.521 176.388 176.870 0.065 0.000 1.002 111 L CA -1.509 53.374 54.840 0.071 0.000 0.818 111 L CB 2.402 44.449 42.059 -0.019 0.000 1.325 111 L HN -0.039 nan 8.230 nan 0.000 0.418 112 V N -0.717 119.275 119.914 0.130 0.000 2.864 112 V HA 0.971 5.086 4.120 -0.009 0.000 0.314 112 V C -0.218 175.986 176.094 0.183 0.000 1.073 112 V CA -0.603 61.799 62.300 0.169 0.000 0.956 112 V CB 1.640 33.622 31.823 0.265 0.000 1.023 112 V HN 0.829 nan 8.190 nan 0.000 0.435 113 A N 3.428 126.350 122.820 0.171 0.000 2.320 113 A HA 1.056 5.371 4.320 -0.009 0.000 0.334 113 A C -0.840 176.851 177.584 0.178 0.000 1.147 113 A CA -0.528 51.611 52.037 0.171 0.000 0.820 113 A CB 1.209 20.353 19.000 0.240 0.000 1.218 113 A HN 2.041 nan 8.150 nan 0.000 0.482 114 Y N -1.817 118.371 120.300 -0.185 0.000 2.779 114 Y HA 0.601 5.145 4.550 -0.011 0.000 0.340 114 Y C -0.905 174.763 175.900 -0.388 0.000 1.252 114 Y CA -0.975 56.810 58.100 -0.525 0.000 1.072 114 Y CB 0.960 39.392 38.460 -0.048 0.000 1.343 114 Y HN 0.622 nan 8.280 nan 0.000 0.450 115 Q N 1.332 121.062 119.800 -0.117 0.000 2.314 115 Q HA 0.266 4.600 4.340 -0.009 0.000 0.259 115 Q C -1.174 175.024 176.000 0.329 0.000 0.951 115 Q CA -0.600 55.243 55.803 0.067 0.000 0.909 115 Q CB 1.080 29.811 28.738 -0.011 0.000 1.236 115 Q HN 0.881 nan 8.270 nan 0.000 0.444 116 Y N 3.552 124.051 120.300 0.332 0.000 2.382 116 Y HA 0.338 4.886 4.550 -0.004 0.000 0.292 116 Y C 0.932 176.930 175.900 0.164 0.000 1.151 116 Y CA 1.382 59.651 58.100 0.281 0.000 1.198 116 Y CB 0.356 38.977 38.460 0.269 0.000 1.195 116 Y HN 0.663 nan 8.280 nan 0.000 0.530 117 G N -1.654 107.261 108.800 0.192 0.000 3.198 117 G HA2 0.226 4.180 3.960 -0.009 0.000 0.203 117 G HA3 0.226 4.180 3.960 -0.009 0.000 0.203 117 G C -0.033 174.811 174.900 -0.094 0.000 1.950 117 G CA 0.247 45.333 45.100 -0.024 0.000 0.798 117 G HN 0.476 nan 8.290 nan 0.000 0.720 118 H N -0.667 118.279 119.070 -0.206 0.000 2.539 118 H HA 0.687 5.238 4.556 -0.009 0.000 0.293 118 H C -0.233 174.772 175.328 -0.539 0.000 1.156 118 H CA -0.384 55.460 56.048 -0.340 0.000 1.012 118 H CB -0.634 nan 29.762 nan 0.000 1.600 118 H HN 0.593 nan 8.280 nan 0.000 0.538 119 H N -1.666 117.426 119.070 0.037 0.000 2.996 119 H HA 0.520 5.072 4.556 -0.008 0.000 0.368 119 H C -1.285 173.906 175.328 -0.229 0.000 1.185 119 H CA -0.945 55.046 56.048 -0.097 0.000 1.160 119 H CB 2.544 32.189 29.762 -0.195 0.000 1.820 119 H HN 0.281 nan 8.280 nan 0.000 0.547 120 V N 3.142 122.914 119.914 -0.236 0.000 2.394 120 V HA 0.281 4.396 4.120 -0.009 0.000 0.282 120 V C -0.840 174.820 176.094 -0.723 0.000 1.031 120 V CA -0.467 61.633 62.300 -0.332 0.000 0.881 120 V CB 0.185 31.957 31.823 -0.085 0.000 0.982 120 V HN 0.586 nan 8.190 nan 0.000 0.451 121 Y N 3.223 123.282 120.300 -0.403 0.000 2.598 121 Y HA 0.696 5.239 4.550 -0.012 0.000 0.340 121 Y C -0.727 175.003 175.900 -0.284 0.000 1.038 121 Y CA -1.037 56.822 58.100 -0.403 0.000 1.100 121 Y CB 1.749 39.990 38.460 -0.365 0.000 1.281 121 Y HN 0.428 nan 8.280 nan 0.000 0.488 122 Y N 0.402 120.684 120.300 -0.029 0.000 2.350 122 Y HA 0.556 5.101 4.550 -0.008 0.000 0.338 122 Y C -0.335 175.691 175.900 0.211 0.000 0.961 122 Y CA -1.831 56.304 58.100 0.059 0.000 1.100 122 Y CB 1.944 40.469 38.460 0.109 0.000 1.179 122 Y HN 0.472 nan 8.280 nan 0.000 0.454 123 T N 1.432 116.203 114.554 0.361 0.000 2.876 123 T HA 0.402 4.747 4.350 -0.009 0.000 0.289 123 T C -0.175 174.680 174.700 0.259 0.000 1.014 123 T CA -1.004 61.279 62.100 0.306 0.000 0.986 123 T CB 1.471 70.531 68.868 0.320 0.000 1.021 123 T HN 0.546 nan 8.240 nan 0.000 0.458 124 T N 0.032 114.716 114.554 0.216 0.000 2.919 124 T HA 0.406 4.751 4.350 -0.009 0.000 0.302 124 T C 1.220 175.998 174.700 0.130 0.000 1.031 124 T CA -0.698 61.511 62.100 0.181 0.000 1.127 124 T CB 0.032 69.004 68.868 0.172 0.000 0.952 124 T HN 0.704 nan 8.240 nan 0.000 0.540 125 I N -2.060 118.580 120.570 0.116 0.000 4.082 125 I HA 0.498 4.662 4.170 -0.009 0.000 0.337 125 I C 0.068 176.231 176.117 0.076 0.000 1.352 125 I CA -0.775 60.581 61.300 0.094 0.000 1.097 125 I CB 0.080 38.141 38.000 0.102 0.000 1.048 125 I HN 0.392 nan 8.210 nan 0.000 0.393 126 K N 1.418 121.864 120.400 0.077 0.000 2.508 126 K HA 0.410 4.724 4.320 -0.009 0.000 0.260 126 K C -1.025 175.615 176.600 0.066 0.000 0.949 126 K CA -0.874 55.452 56.287 0.065 0.000 0.834 126 K CB 1.658 34.196 32.500 0.063 0.000 1.365 126 K HN -0.050 nan 8.250 nan 0.000 0.437 127 N N 1.126 119.859 118.700 0.055 0.000 2.483 127 N HA 0.126 4.861 4.740 -0.009 0.000 0.264 127 N C -0.511 175.036 175.510 0.061 0.000 1.197 127 N CA 0.128 53.211 53.050 0.055 0.000 0.927 127 N CB 0.798 39.311 38.487 0.044 0.000 1.065 127 N HN 0.503 nan 8.380 nan 0.000 0.461 128 V N 1.663 121.620 119.914 0.071 0.000 2.313 128 V HA 0.219 4.334 4.120 -0.009 0.000 0.278 128 V C 0.680 176.818 176.094 0.073 0.000 1.017 128 V CA -0.898 61.444 62.300 0.070 0.000 0.823 128 V CB 0.686 32.555 31.823 0.078 0.000 1.010 128 V HN 0.442 nan 8.190 nan 0.000 0.443 129 E N 4.894 125.134 120.200 0.067 0.000 2.422 129 E HA 0.220 4.565 4.350 -0.009 0.000 0.260 129 E C -2.290 174.367 176.600 0.094 0.000 1.108 129 E CA -1.015 55.428 56.400 0.071 0.000 0.943 129 E CB 0.899 30.636 29.700 0.062 0.000 0.961 129 E HN 0.622 nan 8.360 nan 0.000 0.443 130 P HA 0.048 nan 4.420 nan 0.000 0.271 130 P C -0.453 176.952 177.300 0.174 0.000 1.216 130 P CA 0.767 63.949 63.100 0.138 0.000 0.776 130 P CB 0.252 32.020 31.700 0.114 0.000 0.881 131 K N -1.539 119.021 120.400 0.266 0.000 3.125 131 K HA -0.047 4.268 4.320 -0.009 0.000 0.268 131 K C 0.071 176.913 176.600 0.404 0.000 1.078 131 K CA 1.872 58.372 56.287 0.356 0.000 0.775 131 K CB -2.908 29.715 32.500 0.204 0.000 1.253 131 K HN 0.973 nan 8.250 nan 0.000 0.486 132 Q N 0.053 120.054 119.800 0.335 0.000 2.342 132 Q HA 0.715 5.049 4.340 -0.009 0.000 0.267 132 Q C -0.160 175.782 176.000 -0.098 0.000 1.038 132 Q CA -0.074 55.841 55.803 0.187 0.000 0.832 132 Q CB 1.205 29.993 28.738 0.084 0.000 1.323 132 Q HN 0.877 nan 8.270 nan 0.000 0.448 133 E N 1.316 121.253 120.200 -0.439 0.000 2.316 133 E HA 0.343 4.687 4.350 -0.009 0.000 0.275 133 E C -0.641 175.680 176.600 -0.466 0.000 1.029 133 E CA -0.308 55.487 56.400 -1.008 0.000 0.871 133 E CB 0.568 29.697 29.700 -0.952 0.000 1.022 133 E HN 0.678 nan 8.360 nan 0.000 0.418 134 L N 5.138 126.112 121.223 -0.415 0.000 2.477 134 L HA 0.153 4.488 4.340 -0.009 0.000 0.272 134 L C 0.279 177.049 176.870 -0.167 0.000 1.157 134 L CA 0.684 55.405 54.840 -0.198 0.000 0.889 134 L CB 0.119 42.090 42.059 -0.146 0.000 1.158 134 L HN 0.461 nan 8.230 nan 0.000 0.473 135 K N 2.851 123.183 120.400 -0.113 0.000 2.469 135 K HA 0.671 4.986 4.320 -0.009 0.000 0.254 135 K C -1.404 175.145 176.600 -0.085 0.000 0.939 135 K CA -0.680 55.550 56.287 -0.095 0.000 0.812 135 K CB 3.336 35.783 32.500 -0.088 0.000 1.301 135 K HN 0.262 nan 8.250 nan 0.000 0.433 136 V N 2.218 122.067 119.914 -0.108 0.000 2.962 136 V HA 0.665 4.780 4.120 -0.009 0.000 0.313 136 V C -1.721 174.393 176.094 0.034 0.000 1.099 136 V CA -0.483 61.704 62.300 -0.188 0.000 0.971 136 V CB 1.895 33.317 31.823 -0.669 0.000 1.028 136 V HN 0.877 nan 8.190 nan 0.000 0.430 137 W N 4.083 125.232 121.300 -0.252 0.000 3.025 137 W HA 0.481 5.138 4.660 -0.006 0.000 0.343 137 W C -1.540 174.902 176.519 -0.128 0.000 1.246 137 W CA -0.924 56.256 57.345 -0.274 0.000 1.178 137 W CB 1.592 30.971 29.460 -0.136 0.000 1.463 137 W HN 0.619 nan 8.180 nan 0.000 0.578 138 Y N 2.142 122.112 120.300 -0.550 0.000 2.712 138 Y HA 0.217 4.761 4.550 -0.009 0.000 0.333 138 Y C 1.089 177.096 175.900 0.179 0.000 1.225 138 Y CA 0.320 58.353 58.100 -0.111 0.000 1.499 138 Y CB 0.029 38.310 38.460 -0.298 0.000 1.288 138 Y HN 0.264 nan 8.280 nan 0.000 0.575 139 A N 2.683 125.788 122.820 0.475 0.000 2.462 139 A HA 0.422 4.737 4.320 -0.009 0.000 0.243 139 A C 1.452 179.239 177.584 0.338 0.000 1.076 139 A CA -0.007 52.255 52.037 0.375 0.000 0.773 139 A CB 0.058 19.288 19.000 0.384 0.000 1.010 139 A HN 1.049 nan 8.150 nan 0.000 0.493 140 A N 1.961 124.928 122.820 0.245 0.000 1.971 140 A HA -0.206 4.109 4.320 -0.009 0.000 0.222 140 A C 2.453 180.138 177.584 0.167 0.000 1.182 140 A CA 2.923 55.075 52.037 0.191 0.000 0.649 140 A CB -0.855 18.230 19.000 0.142 0.000 0.818 140 A HN 1.765 nan 8.150 nan 0.000 0.458 141 S N -2.731 113.077 115.700 0.181 0.000 2.421 141 S HA -0.094 4.371 4.470 -0.009 0.000 0.224 141 S C 1.919 176.662 174.600 0.238 0.000 1.035 141 S CA 0.975 59.273 58.200 0.163 0.000 0.953 141 S CB -0.694 62.577 63.200 0.118 0.000 0.810 141 S HN 0.543 nan 8.310 nan 0.000 0.497 142 Y N 2.955 123.353 120.300 0.165 0.000 2.139 142 Y HA -0.152 4.393 4.550 -0.009 0.000 0.282 142 Y C 2.599 178.563 175.900 0.105 0.000 1.179 142 Y CA 1.004 59.233 58.100 0.215 0.000 1.161 142 Y CB -1.144 37.497 38.460 0.302 0.000 0.970 142 Y HN 0.401 nan 8.280 nan 0.000 0.511 143 A N 0.188 122.986 122.820 -0.037 0.000 1.883 143 A HA -0.222 4.093 4.320 -0.009 0.000 0.217 143 A C 2.273 179.737 177.584 -0.200 0.000 1.186 143 A CA 2.789 54.651 52.037 -0.292 0.000 0.624 143 A CB -1.548 17.429 19.000 -0.038 0.000 0.822 143 A HN 0.567 nan 8.150 nan 0.000 0.444 144 E N -1.053 119.131 120.200 -0.027 0.000 2.114 144 E HA -0.284 4.060 4.350 -0.009 0.000 0.199 144 E C 1.852 178.464 176.600 0.019 0.000 1.008 144 E CA 1.894 58.301 56.400 0.012 0.000 0.810 144 E CB -0.983 28.756 29.700 0.066 0.000 0.739 144 E HN 0.860 nan 8.360 nan 0.000 0.456 145 F N 0.657 120.530 119.950 -0.128 0.000 2.149 145 F HA 0.010 4.533 4.527 -0.006 0.000 0.294 145 F C 2.420 178.089 175.800 -0.219 0.000 1.095 145 F CA 1.364 59.287 58.000 -0.129 0.000 1.276 145 F CB -0.305 38.664 39.000 -0.052 0.000 1.023 145 F HN 0.055 nan 8.300 nan 0.000 0.480 146 V N 0.816 120.356 119.914 -0.624 0.000 2.660 146 V HA -0.177 3.938 4.120 -0.009 0.000 0.257 146 V C 1.124 177.029 176.094 -0.316 0.000 1.088 146 V CA 1.629 63.537 62.300 -0.655 0.000 1.106 146 V CB -2.543 28.769 31.823 -0.852 0.000 0.686 146 V HN 0.613 nan 8.190 nan 0.000 0.481 147 N N 0.000 118.545 118.700 -0.258 0.000 1.763 147 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 147 N CA 0.000 52.973 53.050 -0.129 0.000 0.885 147 N CB 0.000 38.419 38.487 -0.114 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667