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 1h3l_1_A DATA FIRST_RESID 28 DATA SEQUENCE STAERSARFE RDALEFLDQM YSAALRMTRN PADAEDLVQE TYAKAYASFH DATA SEQUENCE QFREGTNLKA WLYRILTNTF INSYR 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 28 S HA 0.000 nan 4.470 nan 0.000 0.000 28 S C 0.000 174.634 174.600 0.056 0.000 0.000 28 S CA 0.000 58.221 58.200 0.036 0.000 0.000 28 S CB 0.000 63.212 63.200 0.019 0.000 0.000 29 T N 1.122 115.710 114.554 0.057 0.000 3.035 29 T HA 0.177 4.527 4.350 0.001 0.000 0.259 29 T C 1.893 176.607 174.700 0.024 0.000 1.078 29 T CA 1.118 63.274 62.100 0.095 0.000 1.132 29 T CB -0.367 68.558 68.868 0.094 0.000 0.900 29 T HN 0.737 nan 8.240 nan 0.000 0.480 30 A N 1.297 124.112 122.820 -0.008 0.000 1.970 30 A HA 0.036 4.357 4.320 0.001 0.000 0.216 30 A C 2.141 179.684 177.584 -0.069 0.000 1.170 30 A CA 1.087 53.091 52.037 -0.055 0.000 0.645 30 A CB -0.303 18.676 19.000 -0.035 0.000 0.816 30 A HN 0.458 nan 8.150 nan 0.000 0.447 31 E N -0.720 119.465 120.200 -0.026 0.000 2.047 31 E HA -0.137 4.213 4.350 0.001 0.000 0.191 31 E C 2.513 179.107 176.600 -0.010 0.000 0.987 31 E CA 1.087 57.477 56.400 -0.016 0.000 0.799 31 E CB -0.042 29.663 29.700 0.008 0.000 0.752 31 E HN 0.392 nan 8.360 nan 0.000 0.449 32 R N 0.133 120.650 120.500 0.028 0.000 2.082 32 R HA -0.159 4.181 4.340 0.001 0.000 0.234 32 R C 2.565 178.840 176.300 -0.041 0.000 1.136 32 R CA 1.738 57.898 56.100 0.099 0.000 0.935 32 R CB -1.284 29.173 30.300 0.262 0.000 0.842 32 R HN 0.363 nan 8.270 nan 0.000 0.430 33 S N -0.323 115.130 115.700 -0.411 0.000 2.400 33 S HA -0.120 4.351 4.470 0.001 0.000 0.232 33 S C 2.034 176.490 174.600 -0.239 0.000 1.025 33 S CA 1.559 59.283 58.200 -0.792 0.000 0.993 33 S CB -0.386 62.196 63.200 -1.029 0.000 0.808 33 S HN 0.646 nan 8.310 nan 0.000 0.478 34 A N 1.153 123.891 122.820 -0.137 0.000 2.021 34 A HA 0.196 4.517 4.320 0.001 0.000 0.216 34 A C 2.186 179.748 177.584 -0.036 0.000 1.163 34 A CA 1.001 52.989 52.037 -0.081 0.000 0.676 34 A CB -0.553 18.403 19.000 -0.072 0.000 0.818 34 A HN 0.637 nan 8.150 nan 0.000 0.453 35 R N -1.264 119.235 120.500 -0.001 0.000 2.073 35 R HA -0.094 4.246 4.340 0.001 0.000 0.229 35 R C 1.922 178.258 176.300 0.061 0.000 1.120 35 R CA 1.650 57.767 56.100 0.027 0.000 0.967 35 R CB -0.480 29.853 30.300 0.056 0.000 0.862 35 R HN 0.461 nan 8.270 nan 0.000 0.436 36 F N 1.975 121.896 119.950 -0.049 0.000 2.161 36 F HA -0.185 4.343 4.527 0.001 0.000 0.300 36 F C 1.620 177.416 175.800 -0.007 0.000 1.089 36 F CA 1.991 59.966 58.000 -0.041 0.000 1.282 36 F CB -0.060 38.948 39.000 0.013 0.000 1.010 36 F HN 0.114 nan 8.300 nan 0.000 0.485 37 E N 0.147 120.290 120.200 -0.095 0.000 2.051 37 E HA -0.194 4.157 4.350 0.001 0.000 0.192 37 E C 2.273 178.804 176.600 -0.115 0.000 0.991 37 E CA 1.616 57.948 56.400 -0.113 0.000 0.799 37 E CB -0.164 29.495 29.700 -0.068 0.000 0.748 37 E HN 0.460 nan 8.360 nan 0.000 0.449 38 R N 0.738 121.175 120.500 -0.104 0.000 2.092 38 R HA -0.094 4.247 4.340 0.001 0.000 0.231 38 R C 1.702 177.908 176.300 -0.156 0.000 1.119 38 R CA 1.218 57.255 56.100 -0.106 0.000 0.970 38 R CB -0.186 30.062 30.300 -0.086 0.000 0.864 38 R HN 0.153 nan 8.270 nan 0.000 0.440 39 D N 1.149 121.446 120.400 -0.172 0.000 2.117 39 D HA -0.107 4.533 4.640 0.001 0.000 0.197 39 D C 1.905 178.035 176.300 -0.282 0.000 0.987 39 D CA 1.580 55.448 54.000 -0.220 0.000 0.829 39 D CB -0.246 40.484 40.800 -0.116 0.000 0.961 39 D HN 0.224 nan 8.370 nan 0.000 0.460 40 A N 0.481 123.142 122.820 -0.265 0.000 1.933 40 A HA -0.111 4.209 4.320 0.001 0.000 0.218 40 A C 2.350 180.018 177.584 0.140 0.000 1.175 40 A CA 0.917 52.889 52.037 -0.109 0.000 0.628 40 A CB -0.721 18.085 19.000 -0.322 0.000 0.814 40 A HN 0.225 nan 8.150 nan 0.000 0.444 41 L N -0.868 120.390 121.223 0.059 0.000 2.291 41 L HA -0.112 4.229 4.340 0.001 0.000 0.214 41 L C 2.497 179.306 176.870 -0.101 0.000 1.120 41 L CA 1.196 56.053 54.840 0.028 0.000 0.799 41 L CB -0.329 41.715 42.059 -0.026 0.000 0.925 41 L HN 0.594 nan 8.230 nan 0.000 0.446 42 E N 0.618 120.669 120.200 -0.250 0.000 2.118 42 E HA -0.243 4.108 4.350 0.001 0.000 0.195 42 E C 1.749 178.140 176.600 -0.349 0.000 0.992 42 E CA 1.530 57.705 56.400 -0.375 0.000 0.804 42 E CB 0.010 29.312 29.700 -0.663 0.000 0.741 42 E HN 0.449 nan 8.360 nan 0.000 0.458 43 F N 0.295 120.273 119.950 0.047 0.000 2.780 43 F HA 0.063 4.590 4.527 0.001 0.000 0.299 43 F C 1.874 177.743 175.800 0.116 0.000 1.146 43 F CA 0.034 58.071 58.000 0.062 0.000 1.428 43 F CB -0.416 38.591 39.000 0.011 0.000 1.115 43 F HN 0.078 nan 8.300 nan 0.000 0.583 44 L N 0.557 121.901 121.223 0.202 0.000 2.064 44 L HA -0.302 4.038 4.340 0.001 0.000 0.216 44 L C 2.190 179.133 176.870 0.122 0.000 1.077 44 L CA 2.091 56.965 54.840 0.056 0.000 0.766 44 L CB -0.563 41.334 42.059 -0.269 0.000 0.890 44 L HN 0.062 nan 8.230 nan 0.000 0.435 45 D N -1.511 118.955 120.400 0.110 0.000 2.149 45 D HA -0.221 4.419 4.640 0.001 0.000 0.201 45 D C 2.139 178.558 176.300 0.198 0.000 0.972 45 D CA 1.144 55.230 54.000 0.144 0.000 0.835 45 D CB 0.037 40.893 40.800 0.093 0.000 0.966 45 D HN 0.567 nan 8.370 nan 0.000 0.476 46 Q N -0.530 119.396 119.800 0.209 0.000 2.167 46 Q HA -0.018 4.322 4.340 0.001 0.000 0.202 46 Q C 1.944 178.074 176.000 0.215 0.000 0.970 46 Q CA 1.232 57.156 55.803 0.203 0.000 0.855 46 Q CB -0.193 28.683 28.738 0.230 0.000 0.911 46 Q HN 0.265 nan 8.270 nan 0.000 0.438 47 M N -1.050 118.701 119.600 0.251 0.000 2.419 47 M HA -0.057 4.424 4.480 0.001 0.000 0.264 47 M C 1.317 177.755 176.300 0.231 0.000 1.082 47 M CA 0.943 56.400 55.300 0.263 0.000 1.119 47 M CB -0.057 32.741 32.600 0.330 0.000 1.398 47 M HN 0.367 nan 8.290 nan 0.000 0.453 48 Y N -0.227 120.135 120.300 0.103 0.000 2.397 48 Y HA 0.066 4.616 4.550 0.000 0.000 0.292 48 Y C 2.409 178.338 175.900 0.049 0.000 1.115 48 Y CA 0.979 59.117 58.100 0.063 0.000 1.208 48 Y CB -0.064 38.414 38.460 0.029 0.000 1.046 48 Y HN 0.007 nan 8.280 nan 0.000 0.552 49 S N 0.056 115.764 115.700 0.013 0.000 2.383 49 S HA -0.105 4.365 4.470 0.001 0.000 0.227 49 S C 2.199 176.737 174.600 -0.105 0.000 1.026 49 S CA 1.040 59.199 58.200 -0.069 0.000 0.981 49 S CB -0.559 62.673 63.200 0.053 0.000 0.818 49 S HN 0.637 nan 8.310 nan 0.000 0.472 50 A N 1.082 123.881 122.820 -0.035 0.000 1.929 50 A HA 0.235 4.555 4.320 0.001 0.000 0.216 50 A C 2.272 179.781 177.584 -0.125 0.000 1.176 50 A CA 1.503 53.504 52.037 -0.060 0.000 0.628 50 A CB -0.904 18.106 19.000 0.017 0.000 0.816 50 A HN 0.519 nan 8.150 nan 0.000 0.444 51 A N -0.347 122.400 122.820 -0.121 0.000 2.015 51 A HA 0.040 4.361 4.320 0.001 0.000 0.219 51 A C 2.062 179.502 177.584 -0.240 0.000 1.163 51 A CA 1.221 53.167 52.037 -0.151 0.000 0.646 51 A CB -0.527 18.441 19.000 -0.052 0.000 0.806 51 A HN 0.465 nan 8.150 nan 0.000 0.448 52 L N -1.271 119.742 121.223 -0.350 0.000 2.131 52 L HA -0.137 4.204 4.340 0.001 0.000 0.210 52 L C 2.721 179.487 176.870 -0.174 0.000 1.092 52 L CA 1.168 55.832 54.840 -0.293 0.000 0.759 52 L CB -0.284 41.591 42.059 -0.306 0.000 0.903 52 L HN 0.340 nan 8.230 nan 0.000 0.435 53 R N -0.892 119.508 120.500 -0.167 0.000 2.200 53 R HA 0.051 4.391 4.340 0.001 0.000 0.208 53 R C 2.031 178.239 176.300 -0.155 0.000 1.033 53 R CA 0.712 56.730 56.100 -0.136 0.000 1.000 53 R CB 0.027 30.251 30.300 -0.127 0.000 0.906 53 R HN 0.347 nan 8.270 nan 0.000 0.462 54 M N -0.880 118.595 119.600 -0.210 0.000 2.501 54 M HA 0.018 4.498 4.480 0.001 0.000 0.261 54 M C 1.466 177.685 176.300 -0.134 0.000 1.129 54 M CA 1.116 56.243 55.300 -0.289 0.000 1.126 54 M CB 0.555 32.830 32.600 -0.542 0.000 1.359 54 M HN 0.054 nan 8.290 nan 0.000 0.471 55 T N -3.837 110.618 114.554 -0.165 0.000 2.975 55 T HA 0.286 4.636 4.350 0.001 0.000 0.257 55 T C 0.582 175.286 174.700 0.006 0.000 1.003 55 T CA -0.416 61.529 62.100 -0.259 0.000 0.932 55 T CB 0.059 68.745 68.868 -0.303 0.000 1.087 55 T HN 0.176 nan 8.240 nan 0.000 0.512 56 R N 2.194 122.685 120.500 -0.016 0.000 3.109 56 R HA -0.149 4.191 4.340 0.001 0.000 0.241 56 R C -0.509 175.825 176.300 0.057 0.000 0.882 56 R CA 0.887 56.998 56.100 0.019 0.000 0.604 56 R CB -2.112 28.217 30.300 0.048 0.000 1.040 56 R HN 0.606 nan 8.270 nan 0.000 0.480 57 N N -1.484 117.240 118.700 0.041 0.000 4.190 57 N HA 0.065 4.806 4.740 0.001 0.000 0.184 57 N C -2.454 173.098 175.510 0.071 0.000 1.230 57 N CA -1.470 51.624 53.050 0.073 0.000 0.927 57 N CB 1.113 39.674 38.487 0.122 0.000 1.653 57 N HN -0.246 nan 8.380 nan 0.000 0.832 58 P HA -0.243 nan 4.420 nan 0.000 0.218 58 P C 1.211 178.604 177.300 0.155 0.000 1.165 58 P CA 2.956 66.133 63.100 0.128 0.000 0.922 58 P CB 0.144 31.919 31.700 0.125 0.000 0.794 59 A N -0.274 122.617 122.820 0.119 0.000 1.903 59 A HA -0.279 4.041 4.320 0.001 0.000 0.219 59 A C 2.074 179.736 177.584 0.131 0.000 1.191 59 A CA 2.522 54.625 52.037 0.112 0.000 0.638 59 A CB -1.503 17.547 19.000 0.083 0.000 0.823 59 A HN 0.193 nan 8.150 nan 0.000 0.451 60 D N -0.247 120.241 120.400 0.146 0.000 2.149 60 D HA 0.013 4.653 4.640 0.001 0.000 0.201 60 D C 2.272 178.656 176.300 0.139 0.000 0.972 60 D CA 1.272 55.386 54.000 0.190 0.000 0.835 60 D CB -0.424 40.586 40.800 0.349 0.000 0.966 60 D HN 0.451 nan 8.370 nan 0.000 0.476 61 A N 1.429 124.304 122.820 0.092 0.000 1.917 61 A HA -0.259 4.062 4.320 0.001 0.000 0.219 61 A C 2.135 179.843 177.584 0.206 0.000 1.182 61 A CA 1.966 54.025 52.037 0.037 0.000 0.633 61 A CB -0.631 18.256 19.000 -0.189 0.000 0.819 61 A HN 0.295 nan 8.150 nan 0.000 0.448 62 E N -0.380 119.998 120.200 0.298 0.000 2.072 62 E HA -0.222 4.128 4.350 0.001 0.000 0.191 62 E C 1.278 177.980 176.600 0.169 0.000 0.985 62 E CA 1.324 57.885 56.400 0.269 0.000 0.801 62 E CB -0.140 29.659 29.700 0.164 0.000 0.750 62 E HN 0.542 nan 8.360 nan 0.000 0.452 63 D N 0.734 121.220 120.400 0.143 0.000 2.117 63 D HA -0.164 4.476 4.640 0.001 0.000 0.197 63 D C 2.036 178.411 176.300 0.126 0.000 0.987 63 D CA 0.702 54.773 54.000 0.118 0.000 0.829 63 D CB -0.377 40.488 40.800 0.108 0.000 0.961 63 D HN 0.206 nan 8.370 nan 0.000 0.460 64 L N 1.274 122.581 121.223 0.140 0.000 1.989 64 L HA -0.184 4.157 4.340 0.001 0.000 0.211 64 L C 2.396 179.358 176.870 0.153 0.000 1.071 64 L CA 1.520 56.442 54.840 0.135 0.000 0.749 64 L CB -0.816 41.314 42.059 0.119 0.000 0.890 64 L HN 0.043 nan 8.230 nan 0.000 0.431 65 V N -2.276 117.751 119.914 0.188 0.000 2.282 65 V HA -0.331 3.790 4.120 0.001 0.000 0.249 65 V C 2.461 178.692 176.094 0.229 0.000 1.057 65 V CA 2.038 64.480 62.300 0.237 0.000 1.032 65 V CB -1.511 30.469 31.823 0.262 0.000 0.645 65 V HN 0.604 nan 8.190 nan 0.000 0.447 66 Q N 0.338 120.230 119.800 0.152 0.000 2.084 66 Q HA -0.248 4.092 4.340 0.001 0.000 0.202 66 Q C 2.378 178.460 176.000 0.137 0.000 0.978 66 Q CA 2.216 58.095 55.803 0.126 0.000 0.844 66 Q CB -0.269 28.522 28.738 0.089 0.000 0.898 66 Q HN 0.904 nan 8.270 nan 0.000 0.426 67 E N -0.109 120.160 120.200 0.116 0.000 2.208 67 E HA -0.103 4.247 4.350 0.001 0.000 0.193 67 E C 1.547 178.183 176.600 0.060 0.000 0.988 67 E CA 1.092 57.543 56.400 0.085 0.000 0.828 67 E CB 0.278 30.024 29.700 0.076 0.000 0.763 67 E HN 0.216 nan 8.360 nan 0.000 0.478 68 T N -0.021 114.580 114.554 0.079 0.000 2.701 68 T HA -0.150 4.200 4.350 0.001 0.000 0.263 68 T C 1.323 175.946 174.700 -0.129 0.000 1.040 68 T CA 1.338 63.434 62.100 -0.007 0.000 1.147 68 T CB -0.482 68.413 68.868 0.044 0.000 0.865 68 T HN 0.266 nan 8.240 nan 0.000 0.426 69 Y N 1.585 121.789 120.300 -0.160 0.000 2.165 69 Y HA -0.079 4.471 4.550 0.001 0.000 0.286 69 Y C 2.740 178.239 175.900 -0.669 0.000 1.155 69 Y CA 0.923 58.763 58.100 -0.434 0.000 1.164 69 Y CB -0.827 37.447 38.460 -0.309 0.000 0.978 69 Y HN 0.199 nan 8.280 nan 0.000 0.513 70 A N -0.204 122.554 122.820 -0.103 0.000 1.883 70 A HA -0.221 4.099 4.320 0.001 0.000 0.217 70 A C 2.305 179.898 177.584 0.016 0.000 1.186 70 A CA 2.156 54.221 52.037 0.046 0.000 0.624 70 A CB -0.799 18.273 19.000 0.120 0.000 0.822 70 A HN 0.276 nan 8.150 nan 0.000 0.444 71 K N -0.839 119.545 120.400 -0.026 0.000 2.097 71 K HA 0.039 4.360 4.320 0.001 0.000 0.206 71 K C 2.461 179.061 176.600 -0.000 0.000 1.049 71 K CA 1.233 57.514 56.287 -0.010 0.000 0.933 71 K CB -0.999 31.471 32.500 -0.050 0.000 0.717 71 K HN 0.723 nan 8.250 nan 0.000 0.442 72 A N -0.145 122.606 122.820 -0.116 0.000 1.877 72 A HA -0.112 4.209 4.320 0.001 0.000 0.216 72 A C 2.145 179.977 177.584 0.413 0.000 1.186 72 A CA 1.817 53.901 52.037 0.079 0.000 0.620 72 A CB -0.791 18.128 19.000 -0.135 0.000 0.822 72 A HN 0.535 nan 8.150 nan 0.000 0.443 73 Y N 0.003 120.533 120.300 0.383 0.000 2.165 73 Y HA -0.090 4.461 4.550 0.001 0.000 0.286 73 Y C 2.845 178.939 175.900 0.324 0.000 1.155 73 Y CA 0.330 58.668 58.100 0.398 0.000 1.164 73 Y CB -1.190 37.417 38.460 0.244 0.000 0.978 73 Y HN 0.306 nan 8.280 nan 0.000 0.513 74 A N -0.681 122.359 122.820 0.367 0.000 2.121 74 A HA -0.073 4.247 4.320 0.001 0.000 0.218 74 A C 1.891 179.651 177.584 0.292 0.000 1.154 74 A CA 1.611 53.801 52.037 0.257 0.000 0.679 74 A CB -0.645 18.459 19.000 0.173 0.000 0.795 74 A HN 0.398 nan 8.150 nan 0.000 0.458 75 S N -1.546 114.411 115.700 0.429 0.000 2.559 75 S HA 0.127 4.598 4.470 0.001 0.000 0.226 75 S C 1.095 176.043 174.600 0.579 0.000 1.000 75 S CA 0.080 58.628 58.200 0.581 0.000 0.948 75 S CB -0.580 62.899 63.200 0.466 0.000 0.870 75 S HN 0.571 nan 8.310 nan 0.000 0.497 76 F N 5.324 125.395 119.950 0.202 0.000 2.135 76 F HA -0.392 4.135 4.527 0.001 0.000 0.300 76 F C 2.495 178.248 175.800 -0.079 0.000 1.074 76 F CA 2.444 60.237 58.000 -0.344 0.000 1.262 76 F CB -0.624 38.107 39.000 -0.448 0.000 1.013 76 F HN 0.477 nan 8.300 nan 0.000 0.489 77 H N 0.320 119.271 119.070 -0.198 0.000 2.390 77 H HA -0.208 4.348 4.556 0.000 0.000 0.298 77 H C 1.530 176.669 175.328 -0.316 0.000 1.106 77 H CA 2.018 57.876 56.048 -0.316 0.000 1.297 77 H CB -1.521 28.221 29.762 -0.033 0.000 1.375 77 H HN 0.574 nan 8.280 nan 0.000 0.509 78 Q N -0.181 119.333 119.800 -0.476 0.000 2.424 78 Q HA 0.099 4.439 4.340 0.001 0.000 0.204 78 Q C 0.043 175.912 176.000 -0.219 0.000 0.933 78 Q CA -0.161 55.427 55.803 -0.358 0.000 0.929 78 Q CB 0.098 28.701 28.738 -0.226 0.000 1.037 78 Q HN 0.360 nan 8.270 nan 0.000 0.511 79 F N 1.949 121.596 119.950 -0.505 0.000 2.445 79 F HA 0.165 4.692 4.527 0.000 0.000 0.359 79 F C 0.776 176.223 175.800 -0.588 0.000 1.101 79 F CA -0.700 56.848 58.000 -0.755 0.000 1.177 79 F CB 0.568 38.754 39.000 -1.356 0.000 1.110 79 F HN -0.239 nan 8.300 nan 0.000 0.522 80 R N 4.046 123.996 120.500 -0.917 0.000 2.060 80 R HA 0.231 4.572 4.340 0.001 0.000 0.206 80 R C 1.706 177.714 176.300 -0.487 0.000 1.226 80 R CA 1.757 57.506 56.100 -0.585 0.000 1.002 80 R CB -1.132 28.929 30.300 -0.398 0.000 0.791 80 R HN 0.779 nan 8.270 nan 0.000 0.489 81 E N -1.987 117.934 120.200 -0.464 0.000 3.590 81 E HA 0.224 4.574 4.350 0.001 0.000 0.223 81 E C 1.656 178.157 176.600 -0.164 0.000 1.195 81 E CA 0.482 56.749 56.400 -0.221 0.000 1.670 81 E CB -0.794 28.823 29.700 -0.138 0.000 1.578 81 E HN 0.382 nan 8.360 nan 0.000 0.763 82 G N 0.920 109.603 108.800 -0.194 0.000 2.490 82 G HA2 0.171 4.131 3.960 0.001 0.000 0.211 82 G HA3 0.171 4.131 3.960 0.001 0.000 0.211 82 G C 1.091 175.922 174.900 -0.114 0.000 1.159 82 G CA 1.108 46.145 45.100 -0.104 0.000 0.819 82 G HN 0.691 nan 8.290 nan 0.000 0.539 83 T N 1.938 116.346 114.554 -0.243 0.000 2.155 83 T HA -0.227 4.124 4.350 0.001 0.000 0.227 83 T C 0.313 175.028 174.700 0.025 0.000 1.026 83 T CA 0.225 62.190 62.100 -0.225 0.000 1.465 83 T CB -0.171 68.215 68.868 -0.802 0.000 1.016 83 T HN 0.445 nan 8.240 nan 0.000 0.405 84 N N 2.288 121.048 118.700 0.100 0.000 2.452 84 N HA -0.006 4.735 4.740 0.001 0.000 0.266 84 N C 0.988 176.654 175.510 0.259 0.000 1.209 84 N CA -0.387 52.752 53.050 0.148 0.000 0.929 84 N CB 0.689 39.234 38.487 0.096 0.000 1.063 84 N HN 0.628 nan 8.380 nan 0.000 0.472 85 L N 6.077 127.461 121.223 0.267 0.000 1.994 85 L HA -0.106 4.235 4.340 0.001 0.000 0.208 85 L C 2.255 179.176 176.870 0.084 0.000 1.071 85 L CA 1.777 56.766 54.840 0.248 0.000 0.745 85 L CB -0.482 41.682 42.059 0.174 0.000 0.892 85 L HN 0.603 nan 8.230 nan 0.000 0.431 86 K N -0.688 119.571 120.400 -0.235 0.000 2.089 86 K HA -0.245 4.076 4.320 0.001 0.000 0.210 86 K C 1.962 178.343 176.600 -0.365 0.000 1.048 86 K CA 1.707 57.640 56.287 -0.590 0.000 0.926 86 K CB -0.389 31.640 32.500 -0.784 0.000 0.714 86 K HN 0.563 nan 8.250 nan 0.000 0.448 87 A N -0.304 122.513 122.820 -0.005 0.000 2.014 87 A HA -0.159 4.162 4.320 0.001 0.000 0.218 87 A C 1.794 179.511 177.584 0.222 0.000 1.163 87 A CA 0.885 53.025 52.037 0.171 0.000 0.652 87 A CB -0.645 18.458 19.000 0.171 0.000 0.808 87 A HN 0.595 nan 8.150 nan 0.000 0.449 88 W N 0.580 121.917 121.300 0.060 0.000 2.409 88 W HA -0.072 4.589 4.660 0.001 0.000 0.299 88 W C 1.720 178.258 176.519 0.032 0.000 1.203 88 W CA 1.685 59.100 57.345 0.117 0.000 1.298 88 W CB -0.155 29.492 29.460 0.312 0.000 1.127 88 W HN 0.242 nan 8.180 nan 0.000 0.528 89 L N -0.849 120.452 121.223 0.130 0.000 2.027 89 L HA -0.287 4.053 4.340 0.001 0.000 0.206 89 L C 2.426 179.225 176.870 -0.119 0.000 1.074 89 L CA 1.220 55.979 54.840 -0.135 0.000 0.745 89 L CB -1.455 40.477 42.059 -0.212 0.000 0.898 89 L HN -0.033 nan 8.230 nan 0.000 0.433 90 Y N 0.500 120.763 120.300 -0.062 0.000 2.096 90 Y HA -0.355 4.196 4.550 0.000 0.000 0.278 90 Y C 2.881 178.726 175.900 -0.092 0.000 1.192 90 Y CA 1.813 59.871 58.100 -0.071 0.000 1.143 90 Y CB -0.884 37.542 38.460 -0.057 0.000 0.963 90 Y HN 0.176 nan 8.280 nan 0.000 0.505 91 R N 0.288 120.823 120.500 0.058 0.000 2.096 91 R HA -0.151 4.189 4.340 0.001 0.000 0.235 91 R C 2.111 178.338 176.300 -0.122 0.000 1.127 91 R CA 1.828 57.901 56.100 -0.044 0.000 0.968 91 R CB -0.525 29.730 30.300 -0.076 0.000 0.861 91 R HN 0.376 nan 8.270 nan 0.000 0.440 92 I N 0.478 120.913 120.570 -0.226 0.000 2.353 92 I HA -0.205 3.965 4.170 0.001 0.000 0.248 92 I C 2.149 178.204 176.117 -0.104 0.000 1.119 92 I CA 0.403 61.559 61.300 -0.241 0.000 1.417 92 I CB -0.109 37.652 38.000 -0.399 0.000 1.078 92 I HN 0.232 nan 8.210 nan 0.000 0.421 93 L N 0.625 121.817 121.223 -0.051 0.000 2.083 93 L HA -0.196 4.145 4.340 0.001 0.000 0.209 93 L C 2.710 179.617 176.870 0.062 0.000 1.083 93 L CA 2.427 57.283 54.840 0.027 0.000 0.752 93 L CB -0.771 41.336 42.059 0.079 0.000 0.899 93 L HN 0.426 nan 8.230 nan 0.000 0.433 94 T N -3.066 111.509 114.554 0.035 0.000 2.812 94 T HA -0.187 4.163 4.350 0.001 0.000 0.264 94 T C 1.958 176.717 174.700 0.099 0.000 1.042 94 T CA 1.167 63.298 62.100 0.051 0.000 1.140 94 T CB -0.845 68.017 68.868 -0.011 0.000 0.870 94 T HN 0.505 nan 8.240 nan 0.000 0.445 95 N N 1.349 120.072 118.700 0.038 0.000 2.149 95 N HA -0.139 4.601 4.740 0.001 0.000 0.188 95 N C 1.672 177.214 175.510 0.053 0.000 1.019 95 N CA 2.023 55.091 53.050 0.031 0.000 0.857 95 N CB -0.605 37.871 38.487 -0.018 0.000 0.997 95 N HN 0.512 nan 8.380 nan 0.000 0.426 96 T N 0.124 114.715 114.554 0.060 0.000 2.896 96 T HA -0.034 4.317 4.350 0.001 0.000 0.263 96 T C 1.498 176.266 174.700 0.113 0.000 1.050 96 T CA 0.492 62.634 62.100 0.069 0.000 1.140 96 T CB -0.438 68.468 68.868 0.064 0.000 0.877 96 T HN 0.258 nan 8.240 nan 0.000 0.457 97 F N 1.972 121.930 119.950 0.012 0.000 2.095 97 F HA -0.071 4.456 4.527 0.001 0.000 0.298 97 F C 1.872 177.717 175.800 0.075 0.000 1.104 97 F CA 1.048 59.061 58.000 0.021 0.000 1.232 97 F CB -0.440 38.538 39.000 -0.036 0.000 0.987 97 F HN 0.081 nan 8.300 nan 0.000 0.475 98 I N 0.443 121.119 120.570 0.177 0.000 2.133 98 I HA -0.323 3.848 4.170 0.001 0.000 0.238 98 I C 1.774 177.884 176.117 -0.012 0.000 1.074 98 I CA 1.593 62.948 61.300 0.092 0.000 1.342 98 I CB -0.644 37.438 38.000 0.136 0.000 1.053 98 I HN 0.176 nan 8.210 nan 0.000 0.404 99 N N 0.082 118.788 118.700 0.010 0.000 2.521 99 N HA -0.003 4.737 4.740 0.001 0.000 0.188 99 N C 1.214 176.712 175.510 -0.020 0.000 1.146 99 N CA 0.662 53.708 53.050 -0.006 0.000 0.893 99 N CB 0.538 39.029 38.487 0.007 0.000 0.975 99 N HN 0.303 nan 8.380 nan 0.000 0.451 100 S N -0.560 115.122 115.700 -0.029 0.000 3.597 100 S HA 0.079 4.549 4.470 0.001 0.000 0.206 100 S C 0.482 175.049 174.600 -0.055 0.000 0.948 100 S CA -0.494 57.692 58.200 -0.023 0.000 0.863 100 S CB 0.011 63.222 63.200 0.018 0.000 1.015 100 S HN 0.247 nan 8.310 nan 0.000 0.616 101 Y N 3.387 123.553 120.300 -0.224 0.000 2.227 101 Y HA 0.352 4.902 4.550 0.001 0.000 0.405 101 Y C 1.064 176.703 175.900 -0.435 0.000 1.290 101 Y CA 0.599 58.507 58.100 -0.320 0.000 1.892 101 Y CB 0.181 38.404 38.460 -0.395 0.000 1.626 101 Y HN 0.209 nan 8.280 nan 0.000 0.700 102 R N 0.000 120.336 120.500 -0.274 0.000 2.786 102 R HA 0.000 4.340 4.340 0.001 0.000 0.208 102 R CA 0.000 55.962 56.100 -0.231 0.000 0.921 102 R CB 0.000 30.171 30.300 -0.215 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535