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 3hsa_1_E DATA FIRST_RESID 15 DATA SEQUENCE DLGXLAAELS PILGDNEELQ LAYXXVRDLF VFTSXRLILI DXQGVTGXXV DATA SEQUENCE SYHSIPYXAI VHFQVETAGT FDXDAELXLW ISGQHEPLVX ELXRGTDVVG DATA SEQUENCE IQXTIARYAL G 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.303 176.300 0.005 0.000 2.045 15 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 15 D CB 0.000 40.802 40.800 0.003 0.000 0.688 16 L N 2.107 123.331 121.223 0.002 0.000 2.275 16 L HA 0.095 4.435 4.340 0.000 0.000 0.215 16 L C 1.860 178.738 176.870 0.014 0.000 1.119 16 L CA 1.284 56.130 54.840 0.011 0.000 0.790 16 L CB -0.214 41.851 42.059 0.011 0.000 0.919 16 L HN 0.363 nan 8.230 nan 0.000 0.443 20 A N 0.390 123.223 122.820 0.021 0.000 1.933 20 A HA 0.071 4.391 4.320 0.000 0.000 0.218 20 A C 2.218 179.808 177.584 0.010 0.000 1.175 20 A CA 2.477 54.524 52.037 0.016 0.000 0.628 20 A CB -0.868 18.142 19.000 0.016 0.000 0.814 20 A HN 0.603 nan 8.150 nan 0.000 0.444 21 A N -0.415 122.411 122.820 0.010 0.000 1.877 21 A HA -0.131 4.189 4.320 0.000 0.000 0.216 21 A C 2.151 179.737 177.584 0.004 0.000 1.186 21 A CA 2.269 54.310 52.037 0.006 0.000 0.620 21 A CB -0.878 18.126 19.000 0.007 0.000 0.822 21 A HN 0.654 nan 8.150 nan 0.000 0.443 22 E N 0.016 120.223 120.200 0.012 0.000 2.051 22 E HA -0.122 4.228 4.350 0.000 0.000 0.192 22 E C 1.920 178.518 176.600 -0.003 0.000 0.991 22 E CA 1.400 57.809 56.400 0.015 0.000 0.799 22 E CB -0.672 29.054 29.700 0.043 0.000 0.748 22 E HN 0.648 nan 8.360 nan 0.000 0.449 23 L N 0.732 121.958 121.223 0.005 0.000 2.313 23 L HA 0.065 4.405 4.340 0.000 0.000 0.214 23 L C 2.898 179.745 176.870 -0.038 0.000 1.119 23 L CA 1.032 55.861 54.840 -0.019 0.000 0.809 23 L CB -0.458 41.607 42.059 0.010 0.000 0.933 23 L HN 0.308 nan 8.230 nan 0.000 0.449 24 S N 0.873 116.559 115.700 -0.023 0.000 2.380 24 S HA -0.131 4.339 4.470 0.000 0.000 0.229 24 S C -0.315 174.264 174.600 -0.035 0.000 1.043 24 S CA 1.665 59.851 58.200 -0.022 0.000 1.038 24 S CB -0.772 62.420 63.200 -0.013 0.000 0.872 24 S HN 0.241 nan 8.310 nan 0.000 0.456 25 P HA 0.057 nan 4.420 nan 0.000 0.225 25 P C 1.128 178.389 177.300 -0.066 0.000 1.148 25 P CA 0.835 63.903 63.100 -0.052 0.000 0.779 25 P CB -0.229 31.436 31.700 -0.058 0.000 0.780 26 I N -5.907 114.612 120.570 -0.085 0.000 4.025 26 I HA 0.224 4.394 4.170 0.000 0.000 0.336 26 I C 0.086 176.161 176.117 -0.069 0.000 1.390 26 I CA -0.218 61.027 61.300 -0.093 0.000 1.099 26 I CB -0.147 37.764 38.000 -0.148 0.000 1.049 26 I HN -0.277 nan 8.210 nan 0.000 0.394 27 L N 2.076 123.268 121.223 -0.051 0.000 2.399 27 L HA 0.592 4.932 4.340 0.000 0.000 0.266 27 L C 1.149 178.003 176.870 -0.027 0.000 1.114 27 L CA -0.544 54.274 54.840 -0.036 0.000 0.804 27 L CB 0.917 42.962 42.059 -0.023 0.000 1.146 27 L HN 0.205 nan 8.230 nan 0.000 0.451 28 G N 0.221 109.008 108.800 -0.021 0.000 2.667 28 G HA2 -0.010 3.950 3.960 0.000 0.000 0.250 28 G HA3 -0.010 3.950 3.960 0.000 0.000 0.250 28 G C 0.423 175.320 174.900 -0.006 0.000 1.212 28 G CA -0.363 44.729 45.100 -0.013 0.000 0.874 28 G HN 0.765 nan 8.290 nan 0.000 0.561 29 D N 0.056 120.454 120.400 -0.003 0.000 2.097 29 D HA -0.111 4.529 4.640 0.000 0.000 0.195 29 D C 1.754 178.058 176.300 0.008 0.000 0.989 29 D CA 1.032 55.033 54.000 0.001 0.000 0.827 29 D CB 0.199 41.000 40.800 0.001 0.000 0.966 29 D HN 0.352 nan 8.370 nan 0.000 0.456 30 N N 0.971 119.678 118.700 0.012 0.000 2.336 30 N HA -0.035 4.705 4.740 0.000 0.000 0.189 30 N C 0.363 175.890 175.510 0.028 0.000 1.113 30 N CA 0.022 53.084 53.050 0.020 0.000 0.858 30 N CB 0.779 39.279 38.487 0.022 0.000 0.970 30 N HN 0.389 nan 8.380 nan 0.000 0.471 31 E N 1.864 122.077 120.200 0.023 0.000 2.373 31 E HA 0.024 4.374 4.350 0.000 0.000 0.267 31 E C -0.379 176.242 176.600 0.034 0.000 1.032 31 E CA -0.137 56.281 56.400 0.030 0.000 0.889 31 E CB 0.581 30.288 29.700 0.012 0.000 0.984 31 E HN 0.278 nan 8.360 nan 0.000 0.425 32 E N 3.264 123.496 120.200 0.053 0.000 2.343 32 E HA 0.365 4.716 4.350 0.000 0.000 0.270 32 E C -1.304 175.337 176.600 0.068 0.000 0.895 32 E CA -1.000 55.432 56.400 0.054 0.000 0.767 32 E CB 0.969 30.703 29.700 0.058 0.000 1.248 32 E HN 0.243 nan 8.360 nan 0.000 0.440 33 L N 2.269 123.528 121.223 0.059 0.000 2.331 33 L HA 0.185 4.525 4.340 0.000 0.000 0.278 33 L C 0.856 177.782 176.870 0.092 0.000 1.106 33 L CA 0.664 55.546 54.840 0.070 0.000 0.824 33 L CB 0.947 43.036 42.059 0.050 0.000 1.142 33 L HN 0.754 nan 8.230 nan 0.000 0.443 34 Q N 2.918 122.799 119.800 0.135 0.000 2.532 34 Q HA 0.432 4.772 4.340 0.000 0.000 0.247 34 Q C -0.687 175.397 176.000 0.141 0.000 0.872 34 Q CA 0.158 56.056 55.803 0.157 0.000 0.963 34 Q CB 1.045 29.934 28.738 0.252 0.000 1.159 34 Q HN 0.448 nan 8.270 nan 0.000 0.598 35 L N -0.340 120.995 121.223 0.187 0.000 2.465 35 L HA 0.797 5.137 4.340 0.000 0.000 0.257 35 L C -1.691 175.273 176.870 0.157 0.000 0.988 35 L CA -1.022 53.885 54.840 0.111 0.000 0.827 35 L CB 2.405 44.534 42.059 0.117 0.000 1.397 35 L HN -0.022 nan 8.230 nan 0.000 0.410 36 A N 1.266 124.058 122.820 -0.046 0.000 2.486 36 A HA 0.877 5.197 4.320 0.000 0.000 0.300 36 A C -2.017 175.450 177.584 -0.195 0.000 1.048 36 A CA -0.329 51.729 52.037 0.035 0.000 0.696 36 A CB 1.401 20.430 19.000 0.049 0.000 1.278 36 A HN 0.562 nan 8.150 nan 0.000 0.405 41 R N 0.141 120.654 120.500 0.022 0.000 2.437 41 R HA 0.382 4.722 4.340 0.000 0.000 0.257 41 R C -0.298 176.016 176.300 0.023 0.000 0.927 41 R CA 0.043 56.153 56.100 0.016 0.000 1.078 41 R CB 0.479 30.783 30.300 0.007 0.000 1.161 41 R HN 0.410 nan 8.270 nan 0.000 0.529 42 D N 0.643 121.080 120.400 0.062 0.000 2.374 42 D HA 0.391 5.031 4.640 0.000 0.000 0.239 42 D C -1.485 174.897 176.300 0.138 0.000 0.991 42 D CA -0.669 53.389 54.000 0.097 0.000 0.960 42 D CB 2.326 43.255 40.800 0.216 0.000 1.284 42 D HN -0.069 nan 8.370 nan 0.000 0.512 43 L N 1.519 122.811 121.223 0.116 0.000 2.356 43 L HA 0.449 4.789 4.340 0.000 0.000 0.277 43 L C -1.375 175.605 176.870 0.183 0.000 0.996 43 L CA -0.464 54.465 54.840 0.149 0.000 0.822 43 L CB 1.132 43.217 42.059 0.043 0.000 1.256 43 L HN 0.174 nan 8.230 nan 0.000 0.413 44 F N 4.867 124.828 119.950 0.018 0.000 2.332 44 F HA 0.457 4.984 4.527 0.000 0.000 0.368 44 F C -0.121 175.655 175.800 -0.041 0.000 1.110 44 F CA -0.626 57.339 58.000 -0.058 0.000 1.087 44 F CB 1.377 40.419 39.000 0.070 0.000 1.235 44 F HN 0.030 nan 8.300 nan 0.000 0.470 45 V N 5.545 125.375 119.914 -0.141 0.000 2.328 45 V HA 0.268 4.388 4.120 0.000 0.000 0.278 45 V C -0.400 175.552 176.094 -0.237 0.000 1.021 45 V CA -0.797 61.459 62.300 -0.073 0.000 0.838 45 V CB 0.489 32.280 31.823 -0.053 0.000 0.999 45 V HN 0.361 nan 8.190 nan 0.000 0.447 46 F N 3.752 123.726 119.950 0.040 0.000 2.390 46 F HA 0.465 4.992 4.527 0.000 0.000 0.361 46 F C 1.126 176.896 175.800 -0.050 0.000 1.124 46 F CA -0.271 57.698 58.000 -0.052 0.000 1.149 46 F CB 1.378 40.323 39.000 -0.092 0.000 1.160 46 F HN 0.571 nan 8.300 nan 0.000 0.501 47 T N -0.317 114.269 114.554 0.053 0.000 2.884 47 T HA 0.543 4.893 4.350 0.000 0.000 0.277 47 T C 0.590 175.400 174.700 0.183 0.000 0.976 47 T CA -0.691 61.458 62.100 0.082 0.000 0.956 47 T CB 1.134 70.005 68.868 0.005 0.000 1.113 47 T HN 0.539 nan 8.240 nan 0.000 0.554 51 L N 2.197 122.882 121.223 -0.897 0.000 2.265 51 L HA 0.524 4.864 4.340 0.000 0.000 0.288 51 L C -0.924 175.617 176.870 -0.549 0.000 1.058 51 L CA -0.288 54.144 54.840 -0.679 0.000 0.809 51 L CB 0.942 42.620 42.059 -0.635 0.000 1.179 51 L HN 0.615 nan 8.230 nan 0.000 0.429 52 I N 6.317 126.614 120.570 -0.456 0.000 2.328 52 I HA 0.211 4.381 4.170 0.000 0.000 0.287 52 I C -0.817 175.068 176.117 -0.386 0.000 1.012 52 I CA -0.779 60.331 61.300 -0.317 0.000 1.195 52 I CB 1.243 39.155 38.000 -0.147 0.000 1.350 52 I HN 0.384 nan 8.210 nan 0.000 0.464 53 L N 8.047 129.018 121.223 -0.421 0.000 2.278 53 L HA 0.403 4.743 4.340 0.000 0.000 0.287 53 L C -0.019 176.696 176.870 -0.259 0.000 1.072 53 L CA 0.055 54.634 54.840 -0.434 0.000 0.819 53 L CB 0.511 42.293 42.059 -0.461 0.000 1.176 53 L HN 0.403 nan 8.230 nan 0.000 0.435 54 I N 3.347 123.770 120.570 -0.246 0.000 2.355 54 I HA 0.365 4.535 4.170 0.000 0.000 0.288 54 I C -0.131 175.843 176.117 -0.239 0.000 0.999 54 I CA -0.373 60.727 61.300 -0.334 0.000 1.163 54 I CB 1.558 39.362 38.000 -0.325 0.000 1.316 54 I HN 0.501 nan 8.210 nan 0.000 0.454 58 G N -1.539 107.249 108.800 -0.020 0.000 2.612 58 G HA2 0.216 4.176 3.960 0.000 0.000 0.686 58 G HA3 0.216 4.176 3.960 0.000 0.000 0.686 58 G C 0.376 175.268 174.900 -0.013 0.000 1.274 58 G CA -0.201 44.890 45.100 -0.015 0.000 0.849 58 G HN 1.393 nan 8.290 nan 0.000 0.595 59 V N -0.354 119.554 119.914 -0.010 0.000 2.427 59 V HA 0.215 4.335 4.120 0.000 0.000 0.248 59 V C 2.400 178.489 176.094 -0.007 0.000 1.051 59 V CA 3.816 66.111 62.300 -0.008 0.000 1.048 59 V CB -0.996 30.823 31.823 -0.006 0.000 0.666 59 V HN 2.025 nan 8.190 nan 0.000 0.456 60 T N -2.729 111.821 114.554 -0.007 0.000 3.564 60 T HA 0.667 5.017 4.350 0.000 0.000 0.266 60 T C 0.598 175.292 174.700 -0.009 0.000 1.106 60 T CA 0.258 62.354 62.100 -0.007 0.000 1.134 60 T CB 0.866 69.731 68.868 -0.005 0.000 2.476 60 T HN 1.301 nan 8.240 nan 0.000 0.471 65 S N 2.829 118.414 115.700 -0.192 0.000 2.503 65 S HA 0.886 5.356 4.470 0.000 0.000 0.301 65 S C -1.487 172.919 174.600 -0.325 0.000 1.087 65 S CA -0.735 57.395 58.200 -0.116 0.000 1.042 65 S CB 1.722 64.869 63.200 -0.088 0.000 1.043 65 S HN 0.591 nan 8.310 nan 0.000 0.489 66 Y N 1.132 121.411 120.300 -0.034 0.000 2.447 66 Y HA 0.367 4.917 4.550 0.000 0.000 0.325 66 Y C 0.278 176.177 175.900 -0.001 0.000 0.976 66 Y CA -0.745 57.333 58.100 -0.036 0.000 1.280 66 Y CB 0.837 39.270 38.460 -0.045 0.000 1.104 66 Y HN 0.880 nan 8.280 nan 0.000 0.486 67 H N 2.331 121.363 119.070 -0.063 0.000 2.690 67 H HA 0.430 4.986 4.556 0.000 0.000 0.289 67 H C -0.542 174.700 175.328 -0.142 0.000 1.089 67 H CA -0.464 55.524 56.048 -0.101 0.000 1.299 67 H CB 0.748 30.425 29.762 -0.142 0.000 1.405 67 H HN 0.572 nan 8.280 nan 0.000 0.463 68 S N 6.383 122.108 115.700 0.041 0.000 2.439 68 S HA 0.254 4.724 4.470 0.000 0.000 0.282 68 S C 0.045 174.515 174.600 -0.216 0.000 1.170 68 S CA -0.502 57.624 58.200 -0.123 0.000 1.054 68 S CB 0.158 63.318 63.200 -0.068 0.000 0.956 68 S HN 0.537 nan 8.310 nan 0.000 0.490 69 I N 5.664 126.014 120.570 -0.367 0.000 2.437 69 I HA 0.295 4.465 4.170 0.000 0.000 0.279 69 I C -2.496 173.401 176.117 -0.368 0.000 1.028 69 I CA -2.452 58.632 61.300 -0.361 0.000 1.142 69 I CB 1.591 39.320 38.000 -0.452 0.000 1.266 69 I HN 0.300 nan 8.210 nan 0.000 0.461 70 P HA -0.001 nan 4.420 nan 0.000 0.266 70 P C -0.609 176.585 177.300 -0.177 0.000 1.195 70 P CA 0.179 63.127 63.100 -0.253 0.000 0.768 70 P CB 0.290 31.930 31.700 -0.101 0.000 0.838 74 I N 2.696 123.361 120.570 0.160 0.000 2.311 74 I HA 0.142 4.313 4.170 0.000 0.000 0.297 74 I C 1.591 177.873 176.117 0.275 0.000 1.131 74 I CA -0.021 61.407 61.300 0.214 0.000 1.289 74 I CB 1.303 39.438 38.000 0.225 0.000 1.446 74 I HN 0.242 nan 8.210 nan 0.000 0.524 75 V N 2.607 122.690 119.914 0.282 0.000 3.174 75 V HA 0.184 4.304 4.120 0.000 0.000 0.254 75 V C 0.392 176.712 176.094 0.377 0.000 1.120 75 V CA 0.603 63.075 62.300 0.285 0.000 1.114 75 V CB -1.196 30.774 31.823 0.244 0.000 0.756 75 V HN 0.907 nan 8.190 nan 0.000 0.467 76 H N -1.208 118.023 119.070 0.268 0.000 3.003 76 H HA 0.712 5.268 4.556 0.000 0.000 0.327 76 H C -1.161 174.509 175.328 0.570 0.000 1.353 76 H CA -0.868 55.305 56.048 0.209 0.000 1.142 76 H CB 1.329 31.021 29.762 -0.117 0.000 1.864 76 H HN 0.252 nan 8.280 nan 0.000 0.529 77 F N -0.938 119.242 119.950 0.383 0.000 2.713 77 F HA 0.651 5.178 4.527 0.000 0.000 0.311 77 F C -1.695 174.317 175.800 0.354 0.000 1.141 77 F CA -0.863 57.358 58.000 0.369 0.000 0.939 77 F CB 2.266 41.390 39.000 0.206 0.000 1.325 77 F HN 0.864 nan 8.300 nan 0.000 0.453 78 Q N 1.613 121.684 119.800 0.452 0.000 2.391 78 Q HA 0.720 5.060 4.340 0.000 0.000 0.279 78 Q C -2.470 173.651 176.000 0.200 0.000 1.028 78 Q CA -0.902 55.072 55.803 0.285 0.000 0.836 78 Q CB 3.342 32.304 28.738 0.373 0.000 1.414 78 Q HN 0.812 nan 8.270 nan 0.000 0.397 79 V N 2.536 122.534 119.914 0.141 0.000 2.540 79 V HA 0.502 4.622 4.120 0.000 0.000 0.302 79 V C -0.867 175.260 176.094 0.055 0.000 1.035 79 V CA -0.577 61.770 62.300 0.079 0.000 0.873 79 V CB 1.767 33.629 31.823 0.064 0.000 0.992 79 V HN 0.781 nan 8.190 nan 0.000 0.428 80 E N 2.564 122.785 120.200 0.034 0.000 2.234 80 E HA 0.663 5.013 4.350 0.000 0.000 0.266 80 E C -0.793 175.811 176.600 0.006 0.000 0.877 80 E CA -0.463 55.952 56.400 0.025 0.000 0.758 80 E CB 2.080 31.799 29.700 0.032 0.000 1.170 80 E HN 0.844 nan 8.360 nan 0.000 0.415 81 T N 0.277 114.830 114.554 -0.001 0.000 2.912 81 T HA 0.838 5.188 4.350 0.000 0.000 0.288 81 T C -0.569 174.122 174.700 -0.014 0.000 1.030 81 T CA -0.839 61.254 62.100 -0.011 0.000 1.020 81 T CB 1.734 70.591 68.868 -0.019 0.000 1.056 81 T HN 0.403 nan 8.240 nan 0.000 0.480 82 A N 1.084 123.894 122.820 -0.017 0.000 2.356 82 A HA 0.972 5.292 4.320 0.000 0.000 0.310 82 A C 0.539 178.107 177.584 -0.027 0.000 1.075 82 A CA -0.118 51.908 52.037 -0.018 0.000 0.746 82 A CB 0.711 19.706 19.000 -0.008 0.000 1.221 82 A HN 2.351 nan 8.150 nan 0.000 0.443 83 G N 0.667 109.442 108.800 -0.040 0.000 2.655 83 G HA2 0.133 4.093 3.960 0.000 0.000 0.680 83 G HA3 0.133 4.093 3.960 0.000 0.000 0.680 83 G C 0.281 175.106 174.900 -0.124 0.000 1.302 83 G CA 0.157 45.222 45.100 -0.057 0.000 0.872 83 G HN 1.169 nan 8.290 nan 0.000 0.540 84 T N -0.349 114.080 114.554 -0.209 0.000 3.044 84 T HA 0.391 4.741 4.350 0.000 0.000 0.237 84 T C 0.446 174.760 174.700 -0.643 0.000 1.001 84 T CA 1.114 62.928 62.100 -0.477 0.000 1.160 84 T CB 0.068 68.546 68.868 -0.650 0.000 0.889 84 T HN 0.361 nan 8.240 nan 0.000 0.442 85 F N 2.018 121.968 119.950 0.001 0.000 2.450 85 F HA 0.573 5.100 4.527 0.000 0.000 0.332 85 F C 0.484 176.284 175.800 -0.000 0.000 1.093 85 F CA -1.661 56.339 58.000 0.000 0.000 1.003 85 F CB 0.610 39.610 39.000 0.000 0.000 1.151 85 F HN 0.036 nan 8.300 nan 0.000 0.474 89 A N 1.044 123.855 122.820 -0.015 0.000 2.455 89 A HA 0.693 5.013 4.320 0.000 0.000 0.300 89 A C -1.181 176.387 177.584 -0.027 0.000 1.040 89 A CA -0.596 51.429 52.037 -0.019 0.000 0.697 89 A CB 2.192 21.179 19.000 -0.023 0.000 1.265 89 A HN 0.420 nan 8.150 nan 0.000 0.407 90 E N 1.673 121.858 120.200 -0.025 0.000 2.275 90 E HA 0.551 4.901 4.350 0.000 0.000 0.270 90 E C -1.524 175.055 176.600 -0.035 0.000 0.882 90 E CA -0.600 55.779 56.400 -0.035 0.000 0.758 90 E CB 1.749 31.431 29.700 -0.030 0.000 1.195 90 E HN 0.678 nan 8.360 nan 0.000 0.419 94 W N 4.833 126.056 121.300 -0.129 0.000 2.361 94 W HA 0.478 5.138 4.660 -0.000 0.000 0.309 94 W C -0.388 176.104 176.519 -0.046 0.000 1.122 94 W CA -0.589 56.647 57.345 -0.182 0.000 1.208 94 W CB 1.909 31.048 29.460 -0.535 0.000 1.246 94 W HN 0.159 nan 8.180 nan 0.000 0.490 95 I N 2.689 123.364 120.570 0.175 0.000 2.359 95 I HA 0.026 4.196 4.170 0.000 0.000 0.294 95 I C 0.908 177.123 176.117 0.164 0.000 0.987 95 I CA -0.848 60.533 61.300 0.135 0.000 1.225 95 I CB 0.931 38.978 38.000 0.079 0.000 1.366 95 I HN 0.232 nan 8.210 nan 0.000 0.466 96 S N 4.351 120.140 115.700 0.149 0.000 2.593 96 S HA 0.188 4.658 4.470 0.000 0.000 0.300 96 S C 1.316 175.987 174.600 0.119 0.000 1.267 96 S CA 1.083 59.365 58.200 0.136 0.000 1.065 96 S CB -0.104 63.161 63.200 0.108 0.000 0.807 96 S HN 1.164 nan 8.310 nan 0.000 0.499 97 G N 3.626 112.500 108.800 0.123 0.000 2.199 97 G HA2 -0.183 3.777 3.960 0.000 0.000 0.254 97 G HA3 -0.183 3.777 3.960 0.000 0.000 0.254 97 G C -0.126 174.849 174.900 0.125 0.000 0.982 97 G CA 0.211 45.375 45.100 0.108 0.000 0.632 97 G HN 0.722 nan 8.290 nan 0.000 0.529 98 Q N -0.365 119.526 119.800 0.152 0.000 2.325 98 Q HA 0.502 4.842 4.340 0.000 0.000 0.262 98 Q C 0.710 176.851 176.000 0.235 0.000 0.968 98 Q CA -0.589 55.311 55.803 0.162 0.000 0.877 98 Q CB 1.588 30.402 28.738 0.126 0.000 1.253 98 Q HN 0.529 nan 8.270 nan 0.000 0.448 99 H N 1.905 121.060 119.070 0.141 0.000 2.389 99 H HA -0.017 4.539 4.556 0.000 0.000 0.299 99 H C -0.224 175.240 175.328 0.227 0.000 1.081 99 H CA 1.339 57.493 56.048 0.177 0.000 1.345 99 H CB 0.832 30.665 29.762 0.119 0.000 1.393 99 H HN 0.366 nan 8.280 nan 0.000 0.520 100 E N 2.048 122.299 120.200 0.085 0.000 2.301 100 E HA 0.192 4.542 4.350 0.000 0.000 0.275 100 E C -2.191 174.330 176.600 -0.131 0.000 1.030 100 E CA -2.266 54.115 56.400 -0.031 0.000 0.852 100 E CB 0.927 30.629 29.700 0.003 0.000 1.060 100 E HN 0.396 nan 8.360 nan 0.000 0.401 101 P HA 0.227 nan 4.420 nan 0.000 0.279 101 P C -0.044 177.033 177.300 -0.371 0.000 1.252 101 P CA -0.486 62.183 63.100 -0.719 0.000 0.811 101 P CB 0.924 31.711 31.700 -1.521 0.000 1.035 102 L N 1.159 122.215 121.223 -0.279 0.000 2.453 102 L HA 0.206 4.546 4.340 0.000 0.000 0.272 102 L C 0.633 177.392 176.870 -0.184 0.000 1.182 102 L CA -0.023 54.728 54.840 -0.149 0.000 0.858 102 L CB 0.356 42.374 42.059 -0.068 0.000 1.120 102 L HN 0.160 nan 8.230 nan 0.000 0.474 109 G N -0.073 108.730 108.800 0.005 0.000 3.509 109 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 109 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 109 G C 0.125 175.032 174.900 0.013 0.000 0.951 109 G CA -0.264 44.842 45.100 0.010 0.000 0.844 109 G HN 0.292 nan 8.290 nan 0.000 0.568 110 T N 1.358 115.913 114.554 0.001 0.000 2.928 110 T HA 0.477 4.827 4.350 0.000 0.000 0.284 110 T C -0.770 173.931 174.700 0.003 0.000 1.008 110 T CA -0.185 61.913 62.100 -0.002 0.000 1.057 110 T CB 1.975 70.814 68.868 -0.049 0.000 1.018 110 T HN 0.083 nan 8.240 nan 0.000 0.493 111 D N 2.303 122.722 120.400 0.031 0.000 2.416 111 D HA 0.124 4.765 4.640 0.000 0.000 0.240 111 D C 1.143 177.410 176.300 -0.055 0.000 1.250 111 D CA -0.228 53.792 54.000 0.033 0.000 0.967 111 D CB 0.055 40.947 40.800 0.154 0.000 1.059 111 D HN 0.185 nan 8.370 nan 0.000 0.512 112 V N 3.515 123.400 119.914 -0.048 0.000 2.295 112 V HA -0.222 3.898 4.120 0.000 0.000 0.246 112 V C 2.331 178.379 176.094 -0.077 0.000 1.049 112 V CA 1.212 63.470 62.300 -0.071 0.000 1.024 112 V CB -0.245 31.553 31.823 -0.040 0.000 0.648 112 V HN 0.462 nan 8.190 nan 0.000 0.447 113 V N 0.663 120.548 119.914 -0.048 0.000 2.407 113 V HA -0.028 4.092 4.120 0.000 0.000 0.245 113 V C 2.637 178.694 176.094 -0.061 0.000 1.041 113 V CA 1.805 64.082 62.300 -0.040 0.000 1.040 113 V CB -1.270 30.544 31.823 -0.015 0.000 0.671 113 V HN 0.575 nan 8.190 nan 0.000 0.455 114 G N 0.223 108.995 108.800 -0.047 0.000 2.446 114 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 114 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 114 G C 1.602 176.374 174.900 -0.214 0.000 1.168 114 G CA 1.232 46.316 45.100 -0.026 0.000 0.771 114 G HN 0.452 nan 8.290 nan 0.000 0.551 115 I N 0.744 121.033 120.570 -0.468 0.000 2.286 115 I HA 0.006 4.176 4.170 0.000 0.000 0.248 115 I C 1.837 177.737 176.117 -0.362 0.000 1.115 115 I CA 0.500 61.370 61.300 -0.718 0.000 1.392 115 I CB -0.237 37.312 38.000 -0.752 0.000 1.065 115 I HN 0.269 nan 8.210 nan 0.000 0.418 119 I N 2.519 122.927 120.570 -0.271 0.000 2.151 119 I HA -0.199 3.971 4.170 0.000 0.000 0.243 119 I C 2.939 178.874 176.117 -0.304 0.000 1.080 119 I CA 1.817 62.990 61.300 -0.211 0.000 1.339 119 I CB -0.368 37.404 38.000 -0.379 0.000 1.039 119 I HN 0.400 nan 8.210 nan 0.000 0.409 120 A N 0.753 123.416 122.820 -0.262 0.000 1.883 120 A HA -0.291 4.029 4.320 0.000 0.000 0.217 120 A C 2.451 179.997 177.584 -0.064 0.000 1.186 120 A CA 2.117 54.133 52.037 -0.034 0.000 0.624 120 A CB -0.772 18.276 19.000 0.080 0.000 0.822 120 A HN 0.407 nan 8.150 nan 0.000 0.444 121 R N -1.979 118.423 120.500 -0.164 0.000 2.091 121 R HA -0.202 4.138 4.340 0.000 0.000 0.238 121 R C 1.859 177.940 176.300 -0.365 0.000 1.136 121 R CA 2.193 58.124 56.100 -0.282 0.000 0.959 121 R CB -0.386 29.669 30.300 -0.408 0.000 0.856 121 R HN 0.601 nan 8.270 nan 0.000 0.437 122 Y N -0.660 119.467 120.300 -0.289 0.000 2.397 122 Y HA 0.176 4.726 4.550 0.000 0.000 0.292 122 Y C 2.316 178.041 175.900 -0.292 0.000 1.115 122 Y CA 0.853 58.661 58.100 -0.486 0.000 1.208 122 Y CB -0.067 37.776 38.460 -1.029 0.000 1.046 122 Y HN 0.208 nan 8.280 nan 0.000 0.552 123 A N -0.281 122.555 122.820 0.028 0.000 1.970 123 A HA -0.009 4.311 4.320 0.000 0.000 0.216 123 A C 1.912 179.587 177.584 0.151 0.000 1.170 123 A CA 1.148 53.271 52.037 0.144 0.000 0.645 123 A CB -0.757 18.338 19.000 0.158 0.000 0.816 123 A HN 0.446 nan 8.150 nan 0.000 0.447 124 L N -1.440 119.845 121.223 0.104 0.000 2.416 124 L HA 0.321 4.661 4.340 0.000 0.000 0.216 124 L C 1.382 178.276 176.870 0.040 0.000 1.098 124 L CA 0.320 55.215 54.840 0.093 0.000 0.840 124 L CB -0.847 41.267 42.059 0.092 0.000 0.981 124 L HN 0.561 nan 8.230 nan 0.000 0.462 125 G N 0.000 108.797 108.800 -0.005 0.000 5.446 125 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 125 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 125 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925