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 1r26_1_A DATA FIRST_RESID -7 DATA SEQUENCE IRMRARYPSV VDVYSVEQFR NIMSEDILTV AWFTAVWCGP CKTIERPMEK DATA SEQUENCE IAYEFPTVKF AKVDADNNSE IVSKCRVLQL PTFIIARSGK MLGHVIGANP DATA SEQUENCE GMLRQKLRDI IKD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 -7 I C 0.000 176.118 176.117 0.001 0.000 1.063 -7 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 -7 I CB 0.000 38.001 38.000 0.002 0.000 1.214 -6 R N 5.458 125.961 120.500 0.005 0.000 2.832 -6 R HA 0.588 4.928 4.340 -0.001 0.000 0.271 -6 R C -0.518 175.792 176.300 0.017 0.000 0.996 -6 R CA -1.044 55.062 56.100 0.011 0.000 0.977 -6 R CB 1.989 32.295 30.300 0.011 0.000 1.168 -6 R HN 0.610 nan 8.270 nan 0.000 0.482 -5 M N 3.671 123.285 119.600 0.024 0.000 2.260 -5 M HA 0.007 4.487 4.480 -0.001 0.000 0.348 -5 M C 0.391 176.708 176.300 0.029 0.000 1.342 -5 M CA 0.505 55.822 55.300 0.029 0.000 1.040 -5 M CB 0.381 33.004 32.600 0.039 0.000 1.810 -5 M HN 0.568 nan 8.290 nan 0.000 0.453 -4 R N 4.943 125.459 120.500 0.026 0.000 2.637 -4 R HA 0.567 4.906 4.340 -0.001 0.000 0.269 -4 R C 0.012 176.333 176.300 0.035 0.000 1.089 -4 R CA 0.117 56.232 56.100 0.025 0.000 1.177 -4 R CB 0.291 30.604 30.300 0.021 0.000 1.091 -4 R HN 0.955 nan 8.270 nan 0.000 0.540 -3 A N 0.957 123.798 122.820 0.036 0.000 2.416 -3 A HA -0.226 4.094 4.320 -0.001 0.000 0.293 -3 A C -0.116 177.508 177.584 0.067 0.000 1.452 -3 A CA 1.380 53.446 52.037 0.048 0.000 0.738 -3 A CB -1.230 17.795 19.000 0.042 0.000 1.123 -3 A HN 0.844 nan 8.150 nan 0.000 0.389 -2 R N -0.176 120.369 120.500 0.074 0.000 2.575 -2 R HA 0.539 4.879 4.340 -0.001 0.000 0.293 -2 R C -0.619 175.760 176.300 0.132 0.000 0.983 -2 R CA -0.799 55.361 56.100 0.100 0.000 0.887 -2 R CB 0.931 31.276 30.300 0.076 0.000 1.184 -2 R HN 0.698 nan 8.270 nan 0.000 0.445 -1 Y N 5.811 126.154 120.300 0.070 0.000 2.465 -1 Y HA 0.228 4.777 4.550 -0.001 0.000 0.331 -1 Y C -1.935 174.032 175.900 0.112 0.000 1.102 -1 Y CA -1.756 56.402 58.100 0.096 0.000 1.358 -1 Y CB 0.794 39.309 38.460 0.091 0.000 1.213 -1 Y HN 0.478 nan 8.280 nan 0.000 0.525 0 P HA 0.144 nan 4.420 nan 0.000 0.265 0 P C -1.237 175.959 177.300 -0.174 0.000 1.222 0 P CA 0.416 63.371 63.100 -0.242 0.000 0.767 0 P CB 0.446 31.990 31.700 -0.260 0.000 0.801 1 S N 1.286 117.012 115.700 0.043 0.000 2.627 1 S HA 0.428 4.897 4.470 -0.001 0.000 0.268 1 S C -0.303 174.400 174.600 0.172 0.000 1.130 1 S CA -0.980 57.296 58.200 0.127 0.000 0.819 1 S CB 0.362 63.692 63.200 0.216 0.000 1.100 1 S HN 0.293 nan 8.310 nan 0.000 0.465 2 V N -0.114 119.916 119.914 0.194 0.000 2.963 2 V HA 0.672 4.792 4.120 -0.001 0.000 0.306 2 V C 0.096 176.271 176.094 0.135 0.000 1.077 2 V CA -0.487 61.944 62.300 0.219 0.000 1.124 2 V CB 0.513 32.468 31.823 0.218 0.000 0.987 2 V HN 0.816 nan 8.190 nan 0.000 0.487 3 V N 3.739 123.721 119.914 0.113 0.000 2.407 3 V HA 0.327 4.447 4.120 -0.001 0.000 0.278 3 V C 0.076 176.139 176.094 -0.052 0.000 1.037 3 V CA -0.417 61.909 62.300 0.043 0.000 0.900 3 V CB 0.933 32.783 31.823 0.045 0.000 0.983 3 V HN 0.979 nan 8.190 nan 0.000 0.459 4 D N 3.452 123.767 120.400 -0.142 0.000 2.308 4 D HA 0.303 4.943 4.640 -0.001 0.000 0.251 4 D C -0.310 175.620 176.300 -0.617 0.000 1.127 4 D CA -0.004 53.753 54.000 -0.405 0.000 0.876 4 D CB 2.247 42.762 40.800 -0.476 0.000 1.176 4 D HN 0.239 nan 8.370 nan 0.000 0.446 5 V N 3.344 122.908 119.914 -0.583 0.000 2.427 5 V HA 0.136 4.255 4.120 -0.001 0.000 0.286 5 V C -0.001 175.770 176.094 -0.538 0.000 1.034 5 V CA -0.300 61.755 62.300 -0.408 0.000 0.893 5 V CB 0.914 32.627 31.823 -0.183 0.000 0.982 5 V HN 0.594 nan 8.190 nan 0.000 0.452 6 Y N 1.961 122.258 120.300 -0.005 0.000 2.499 6 Y HA 0.295 4.844 4.550 -0.001 0.000 0.253 6 Y C 1.073 176.972 175.900 -0.002 0.000 1.105 6 Y CA -0.003 58.089 58.100 -0.013 0.000 1.240 6 Y CB 1.183 39.641 38.460 -0.004 0.000 1.289 6 Y HN 0.687 nan 8.280 nan 0.000 0.534 7 S N -1.800 113.980 115.700 0.132 0.000 2.579 7 S HA 0.334 4.803 4.470 -0.001 0.000 0.272 7 S C 0.280 174.940 174.600 0.100 0.000 1.141 7 S CA -0.628 57.633 58.200 0.101 0.000 0.843 7 S CB 1.489 64.752 63.200 0.104 0.000 1.122 7 S HN -0.159 nan 8.310 nan 0.000 0.468 8 V N 1.214 121.179 119.914 0.084 0.000 2.392 8 V HA -0.117 4.003 4.120 -0.001 0.000 0.249 8 V C 2.755 178.941 176.094 0.152 0.000 1.059 8 V CA 2.647 65.014 62.300 0.112 0.000 1.051 8 V CB -1.002 30.867 31.823 0.077 0.000 0.658 8 V HN 1.016 nan 8.190 nan 0.000 0.455 9 E N 0.223 120.488 120.200 0.109 0.000 2.046 9 E HA -0.232 4.118 4.350 -0.001 0.000 0.190 9 E C 2.289 178.945 176.600 0.094 0.000 0.982 9 E CA 1.597 58.051 56.400 0.090 0.000 0.800 9 E CB -0.410 29.329 29.700 0.064 0.000 0.756 9 E HN 0.611 nan 8.360 nan 0.000 0.449 10 Q N -0.878 118.985 119.800 0.105 0.000 2.096 10 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 10 Q C 2.034 178.103 176.000 0.116 0.000 0.982 10 Q CA 1.737 57.599 55.803 0.097 0.000 0.850 10 Q CB -0.355 28.447 28.738 0.108 0.000 0.901 10 Q HN 0.415 nan 8.270 nan 0.000 0.422 11 F N 1.214 121.163 119.950 -0.001 0.000 2.134 11 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 11 F C 2.524 178.328 175.800 0.006 0.000 1.097 11 F CA 1.839 59.834 58.000 -0.009 0.000 1.264 11 F CB -0.269 38.728 39.000 -0.005 0.000 1.001 11 F HN -0.001 nan 8.300 nan 0.000 0.479 12 R N 0.230 120.761 120.500 0.052 0.000 2.081 12 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 12 R C 2.042 178.289 176.300 -0.089 0.000 1.131 12 R CA 1.780 57.855 56.100 -0.041 0.000 0.960 12 R CB -0.377 29.948 30.300 0.043 0.000 0.856 12 R HN 0.273 nan 8.270 nan 0.000 0.436 13 N N 0.704 119.379 118.700 -0.042 0.000 2.120 13 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 13 N C 1.875 177.337 175.510 -0.081 0.000 1.024 13 N CA 1.349 54.373 53.050 -0.043 0.000 0.852 13 N CB -0.212 38.270 38.487 -0.009 0.000 1.003 13 N HN 0.287 nan 8.380 nan 0.000 0.424 14 I N 0.773 121.276 120.570 -0.112 0.000 2.179 14 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 14 I C 1.938 177.935 176.117 -0.200 0.000 1.088 14 I CA 1.013 62.229 61.300 -0.140 0.000 1.357 14 I CB -0.118 37.798 38.000 -0.140 0.000 1.051 14 I HN 0.080 nan 8.210 nan 0.000 0.409 15 M N -0.483 118.922 119.600 -0.326 0.000 2.492 15 M HA -0.049 4.431 4.480 -0.001 0.000 0.262 15 M C 2.199 178.392 176.300 -0.178 0.000 1.090 15 M CA 1.149 56.260 55.300 -0.315 0.000 1.110 15 M CB -0.882 31.407 32.600 -0.517 0.000 1.407 15 M HN 0.090 nan 8.290 nan 0.000 0.470 16 S N -0.025 115.591 115.700 -0.140 0.000 2.527 16 S HA 0.042 4.511 4.470 -0.001 0.000 0.222 16 S C 0.597 175.157 174.600 -0.067 0.000 0.985 16 S CA 0.120 58.269 58.200 -0.084 0.000 0.921 16 S CB 0.069 63.232 63.200 -0.063 0.000 0.772 16 S HN 0.508 nan 8.310 nan 0.000 0.529 17 E N 1.685 121.841 120.200 -0.073 0.000 2.392 17 E HA 0.028 4.378 4.350 -0.001 0.000 0.259 17 E C -0.501 176.068 176.600 -0.052 0.000 1.108 17 E CA -0.178 56.189 56.400 -0.055 0.000 0.916 17 E CB 0.351 30.019 29.700 -0.053 0.000 0.989 17 E HN -0.062 nan 8.360 nan 0.000 0.432 18 D N 2.452 122.828 120.400 -0.040 0.000 2.801 18 D HA 0.154 4.793 4.640 -0.001 0.000 0.232 18 D C -1.107 175.171 176.300 -0.037 0.000 1.128 18 D CA 0.136 54.115 54.000 -0.036 0.000 1.003 18 D CB -0.652 40.133 40.800 -0.026 0.000 1.110 18 D HN 0.249 nan 8.370 nan 0.000 0.477 19 I N 1.328 121.869 120.570 -0.049 0.000 2.569 19 I HA 0.158 4.328 4.170 -0.001 0.000 0.290 19 I C -0.569 175.504 176.117 -0.073 0.000 1.088 19 I CA -1.385 59.883 61.300 -0.053 0.000 1.047 19 I CB 2.183 40.151 38.000 -0.053 0.000 1.237 19 I HN -0.102 nan 8.210 nan 0.000 0.421 20 L N 5.936 127.114 121.223 -0.075 0.000 2.534 20 L HA 0.275 4.614 4.340 -0.001 0.000 0.271 20 L C -0.245 176.526 176.870 -0.165 0.000 1.178 20 L CA 1.355 56.133 54.840 -0.103 0.000 0.907 20 L CB 0.110 42.116 42.059 -0.088 0.000 1.164 20 L HN 0.634 nan 8.230 nan 0.000 0.482 21 T N 4.358 118.808 114.554 -0.173 0.000 2.886 21 T HA 0.585 4.934 4.350 -0.001 0.000 0.292 21 T C -0.896 173.687 174.700 -0.195 0.000 1.012 21 T CA -0.499 61.476 62.100 -0.208 0.000 0.982 21 T CB 1.762 70.541 68.868 -0.148 0.000 1.018 21 T HN 0.271 nan 8.240 nan 0.000 0.451 22 V N 2.412 122.170 119.914 -0.260 0.000 2.378 22 V HA 0.688 4.807 4.120 -0.001 0.000 0.288 22 V C 0.213 176.379 176.094 0.120 0.000 1.016 22 V CA -1.001 61.251 62.300 -0.079 0.000 0.840 22 V CB 1.263 32.981 31.823 -0.175 0.000 0.994 22 V HN 1.105 nan 8.190 nan 0.000 0.431 23 A N 5.480 128.436 122.820 0.226 0.000 2.309 23 A HA 0.514 4.834 4.320 -0.001 0.000 0.290 23 A C -0.902 176.877 177.584 0.326 0.000 1.206 23 A CA -0.296 51.895 52.037 0.257 0.000 0.850 23 A CB 0.098 19.341 19.000 0.405 0.000 1.118 23 A HN 0.927 nan 8.150 nan 0.000 0.523 24 W N 5.502 126.789 121.300 -0.023 0.000 2.296 24 W HA 0.635 5.295 4.660 -0.001 0.000 0.316 24 W C -1.990 174.349 176.519 -0.301 0.000 1.022 24 W CA -2.111 55.194 57.345 -0.066 0.000 1.324 24 W CB 0.154 29.714 29.460 0.166 0.000 1.227 24 W HN 0.469 nan 8.180 nan 0.000 0.409 25 F N 5.210 125.150 119.950 -0.016 0.000 2.420 25 F HA 0.516 5.042 4.527 -0.001 0.000 0.352 25 F C 1.003 176.687 175.800 -0.193 0.000 1.108 25 F CA 0.130 58.040 58.000 -0.150 0.000 1.162 25 F CB 1.472 40.399 39.000 -0.121 0.000 1.118 25 F HN 0.204 nan 8.300 nan 0.000 0.510 26 T N 1.724 116.189 114.554 -0.148 0.000 2.739 26 T HA 0.851 5.200 4.350 -0.001 0.000 0.303 26 T C -1.822 172.800 174.700 -0.129 0.000 1.389 26 T CA -0.522 61.471 62.100 -0.179 0.000 1.001 26 T CB 1.381 69.952 68.868 -0.496 0.000 1.436 26 T HN 0.858 nan 8.240 nan 0.000 0.500 27 A N 1.119 123.890 122.820 -0.082 0.000 2.574 27 A HA 0.678 4.997 4.320 -0.001 0.000 0.297 27 A C 0.731 178.283 177.584 -0.053 0.000 1.062 27 A CA -0.390 51.629 52.037 -0.031 0.000 0.686 27 A CB 1.120 20.149 19.000 0.049 0.000 1.285 27 A HN 0.738 nan 8.150 nan 0.000 0.403 28 V N 0.347 120.211 119.914 -0.083 0.000 2.427 28 V HA -0.114 4.006 4.120 -0.001 0.000 0.248 28 V C 0.798 176.690 176.094 -0.338 0.000 1.051 28 V CA 1.334 63.433 62.300 -0.335 0.000 1.048 28 V CB -0.292 31.107 31.823 -0.707 0.000 0.666 28 V HN 0.783 nan 8.190 nan 0.000 0.456 29 W N -0.276 121.018 121.300 -0.011 0.000 2.564 29 W HA 0.429 5.088 4.660 -0.000 0.000 0.414 29 W C -0.261 176.260 176.519 0.003 0.000 0.700 29 W CA -0.576 56.768 57.345 -0.002 0.000 2.430 29 W CB 0.643 30.100 29.460 -0.004 0.000 1.529 29 W HN 0.214 nan 8.180 nan 0.000 0.795 30 C N 0.224 119.592 119.300 0.112 0.000 2.346 30 C HA 0.599 5.059 4.460 -0.001 0.000 0.326 30 C C 1.669 176.696 174.990 0.062 0.000 1.224 30 C CA 0.046 59.116 59.018 0.087 0.000 1.408 30 C CB 0.198 27.980 27.740 0.070 0.000 2.089 30 C HN 0.613 nan 8.230 nan 0.000 0.456 31 G N 5.679 114.518 108.800 0.065 0.000 2.453 31 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.215 31 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.215 31 G C -0.694 174.241 174.900 0.058 0.000 1.201 31 G CA 1.332 46.465 45.100 0.055 0.000 0.784 31 G HN 0.642 nan 8.290 nan 0.000 0.545 32 P HA -0.035 nan 4.420 nan 0.000 0.218 32 P C 1.868 179.231 177.300 0.105 0.000 1.148 32 P CA 0.898 64.043 63.100 0.074 0.000 0.822 32 P CB -0.167 31.574 31.700 0.069 0.000 0.784 33 C N -0.604 118.763 119.300 0.111 0.000 2.429 33 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 33 C C 2.682 177.772 174.990 0.168 0.000 1.262 33 C CA 1.138 60.255 59.018 0.165 0.000 1.733 33 C CB -1.303 26.503 27.740 0.110 0.000 2.010 33 C HN 0.241 nan 8.230 nan 0.000 0.483 34 K N 0.531 120.986 120.400 0.092 0.000 2.097 34 K HA -0.129 4.191 4.320 -0.001 0.000 0.205 34 K C 2.063 178.712 176.600 0.081 0.000 1.050 34 K CA 1.734 58.062 56.287 0.068 0.000 0.938 34 K CB -1.469 31.042 32.500 0.019 0.000 0.718 34 K HN 0.926 nan 8.250 nan 0.000 0.442 35 T N 0.614 115.214 114.554 0.076 0.000 2.759 35 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 35 T C 1.839 176.579 174.700 0.067 0.000 1.042 35 T CA 1.660 63.797 62.100 0.061 0.000 1.140 35 T CB -0.711 68.189 68.868 0.053 0.000 0.864 35 T HN 0.617 nan 8.240 nan 0.000 0.455 36 I N -1.709 118.922 120.570 0.101 0.000 3.875 36 I HA 0.382 4.551 4.170 -0.001 0.000 0.329 36 I C 1.971 178.137 176.117 0.082 0.000 1.295 36 I CA -0.188 61.156 61.300 0.073 0.000 1.129 36 I CB -0.278 37.771 38.000 0.082 0.000 1.008 36 I HN 0.058 nan 8.210 nan 0.000 0.413 37 E N 2.003 122.300 120.200 0.163 0.000 2.049 37 E HA -0.232 4.118 4.350 -0.001 0.000 0.198 37 E C 2.102 178.767 176.600 0.108 0.000 1.007 37 E CA 1.641 58.175 56.400 0.222 0.000 0.809 37 E CB -0.041 29.768 29.700 0.181 0.000 0.749 37 E HN 0.573 nan 8.360 nan 0.000 0.450 38 R N -0.246 120.286 120.500 0.053 0.000 2.066 38 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 38 R C -0.503 175.785 176.300 -0.021 0.000 1.131 38 R CA 1.285 57.395 56.100 0.017 0.000 0.955 38 R CB -1.077 29.229 30.300 0.009 0.000 0.851 38 R HN 0.149 nan 8.270 nan 0.000 0.432 39 P HA -0.185 nan 4.420 nan 0.000 0.216 39 P C 1.172 178.384 177.300 -0.147 0.000 1.150 39 P CA 1.387 64.441 63.100 -0.076 0.000 0.843 39 P CB 0.028 31.683 31.700 -0.075 0.000 0.787 40 M N -0.968 118.509 119.600 -0.206 0.000 2.200 40 M HA -0.107 4.373 4.480 -0.001 0.000 0.265 40 M C 1.926 178.066 176.300 -0.267 0.000 1.066 40 M CA 1.641 56.717 55.300 -0.375 0.000 1.127 40 M CB -1.532 30.644 32.600 -0.707 0.000 1.379 40 M HN 0.077 nan 8.290 nan 0.000 0.420 41 E N 0.069 120.212 120.200 -0.095 0.000 2.085 41 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 41 E C 2.077 178.646 176.600 -0.051 0.000 0.994 41 E CA 1.289 57.670 56.400 -0.033 0.000 0.801 41 E CB -0.174 29.549 29.700 0.038 0.000 0.743 41 E HN 0.446 nan 8.360 nan 0.000 0.453 42 K N 0.906 121.274 120.400 -0.053 0.000 2.057 42 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 42 K C 2.094 178.701 176.600 0.010 0.000 1.050 42 K CA 0.876 57.157 56.287 -0.010 0.000 0.935 42 K CB -0.021 32.470 32.500 -0.015 0.000 0.715 42 K HN 0.049 nan 8.250 nan 0.000 0.439 43 I N 0.994 121.514 120.570 -0.084 0.000 2.226 43 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 43 I C 2.424 178.464 176.117 -0.128 0.000 1.100 43 I CA 1.247 62.517 61.300 -0.049 0.000 1.374 43 I CB -0.315 37.545 38.000 -0.233 0.000 1.057 43 I HN 0.257 nan 8.210 nan 0.000 0.413 44 A N -0.110 122.424 122.820 -0.477 0.000 1.933 44 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 44 A C 2.275 179.835 177.584 -0.040 0.000 1.175 44 A CA 1.519 53.270 52.037 -0.475 0.000 0.628 44 A CB -1.008 17.708 19.000 -0.473 0.000 0.814 44 A HN 0.511 nan 8.150 nan 0.000 0.444 45 Y N 0.719 120.928 120.300 -0.152 0.000 2.242 45 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 45 Y C 2.138 177.988 175.900 -0.084 0.000 1.137 45 Y CA 2.089 60.102 58.100 -0.144 0.000 1.181 45 Y CB -0.034 38.353 38.460 -0.122 0.000 0.989 45 Y HN 0.462 nan 8.280 nan 0.000 0.527 46 E N -1.504 118.722 120.200 0.043 0.000 2.435 46 E HA -0.025 4.324 4.350 -0.001 0.000 0.195 46 E C -0.342 176.072 176.600 -0.310 0.000 1.029 46 E CA 0.207 56.530 56.400 -0.129 0.000 0.865 46 E CB 0.061 29.709 29.700 -0.086 0.000 0.833 46 E HN 0.317 nan 8.360 nan 0.000 0.510 47 F N 0.957 120.906 119.950 -0.003 0.000 2.471 47 F HA 0.224 4.750 4.527 -0.001 0.000 0.318 47 F C -1.748 174.101 175.800 0.082 0.000 1.308 47 F CA -2.015 56.025 58.000 0.066 0.000 1.162 47 F CB 1.342 40.460 39.000 0.198 0.000 1.383 47 F HN -0.076 nan 8.300 nan 0.000 0.552 48 P HA -0.111 nan 4.420 nan 0.000 0.226 48 P C 1.376 178.709 177.300 0.054 0.000 1.153 48 P CA 1.182 64.296 63.100 0.023 0.000 0.777 48 P CB -0.121 31.511 31.700 -0.113 0.000 0.794 49 T N -3.482 111.112 114.554 0.067 0.000 3.148 49 T HA 0.127 4.476 4.350 -0.001 0.000 0.253 49 T C 0.721 175.445 174.700 0.040 0.000 1.134 49 T CA -0.068 62.058 62.100 0.043 0.000 1.051 49 T CB -0.604 68.283 68.868 0.031 0.000 0.959 49 T HN -0.180 nan 8.240 nan 0.000 0.525 50 V N 1.513 121.473 119.914 0.078 0.000 2.547 50 V HA 0.439 4.559 4.120 -0.001 0.000 0.299 50 V C 0.017 176.044 176.094 -0.111 0.000 1.040 50 V CA -1.325 60.923 62.300 -0.086 0.000 0.913 50 V CB 1.826 33.532 31.823 -0.194 0.000 0.992 50 V HN 0.316 nan 8.190 nan 0.000 0.449 51 K N 3.268 123.536 120.400 -0.221 0.000 2.183 51 K HA 0.511 4.831 4.320 -0.001 0.000 0.274 51 K C -1.633 174.774 176.600 -0.322 0.000 1.009 51 K CA -0.401 55.813 56.287 -0.123 0.000 0.888 51 K CB 0.706 33.166 32.500 -0.066 0.000 1.078 51 K HN 0.478 nan 8.250 nan 0.000 0.459 52 F N 2.596 122.588 119.950 0.071 0.000 2.375 52 F HA 0.385 4.912 4.527 -0.001 0.000 0.361 52 F C 0.177 176.058 175.800 0.135 0.000 1.117 52 F CA -0.710 57.368 58.000 0.129 0.000 1.037 52 F CB 1.856 40.955 39.000 0.165 0.000 1.192 52 F HN 0.492 nan 8.300 nan 0.000 0.452 53 A N 4.481 127.432 122.820 0.219 0.000 2.256 53 A HA 0.454 4.774 4.320 -0.001 0.000 0.317 53 A C -0.236 177.395 177.584 0.078 0.000 1.318 53 A CA -0.800 51.308 52.037 0.119 0.000 0.894 53 A CB 0.431 19.480 19.000 0.081 0.000 1.165 53 A HN 0.699 nan 8.150 nan 0.000 0.525 54 K N 2.715 123.096 120.400 -0.030 0.000 2.276 54 K HA 0.475 4.795 4.320 -0.001 0.000 0.285 54 K C -1.161 175.216 176.600 -0.371 0.000 1.062 54 K CA -0.208 55.935 56.287 -0.240 0.000 0.918 54 K CB 0.723 33.015 32.500 -0.347 0.000 1.055 54 K HN 0.401 nan 8.250 nan 0.000 0.477 55 V N 5.290 124.900 119.914 -0.507 0.000 2.293 55 V HA 0.058 4.178 4.120 -0.001 0.000 0.275 55 V C -0.077 175.762 176.094 -0.425 0.000 1.021 55 V CA -0.905 61.064 62.300 -0.553 0.000 0.815 55 V CB 1.063 32.296 31.823 -0.983 0.000 1.025 55 V HN 0.835 nan 8.190 nan 0.000 0.448 56 D N 4.042 124.259 120.400 -0.304 0.000 2.371 56 D HA 0.203 4.843 4.640 -0.001 0.000 0.256 56 D C 1.035 177.276 176.300 -0.097 0.000 1.193 56 D CA 0.325 54.210 54.000 -0.192 0.000 0.881 56 D CB 2.123 42.845 40.800 -0.129 0.000 1.143 56 D HN 0.567 nan 8.370 nan 0.000 0.473 57 A N 4.320 127.117 122.820 -0.039 0.000 2.014 57 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 57 A C 1.612 179.208 177.584 0.019 0.000 1.163 57 A CA 0.946 52.998 52.037 0.026 0.000 0.652 57 A CB 0.081 19.113 19.000 0.055 0.000 0.808 57 A HN 0.564 nan 8.150 nan 0.000 0.449 58 D N -0.097 120.318 120.400 0.025 0.000 2.194 58 D HA -0.049 4.591 4.640 -0.001 0.000 0.204 58 D C 1.335 177.654 176.300 0.030 0.000 0.964 58 D CA 0.763 54.786 54.000 0.038 0.000 0.846 58 D CB -0.191 40.655 40.800 0.076 0.000 0.962 58 D HN 0.401 nan 8.370 nan 0.000 0.490 59 N N 0.368 119.082 118.700 0.025 0.000 2.299 59 N HA 0.038 4.778 4.740 -0.001 0.000 0.187 59 N C -0.098 175.421 175.510 0.015 0.000 1.099 59 N CA 0.194 53.262 53.050 0.031 0.000 0.867 59 N CB 0.550 39.072 38.487 0.057 0.000 0.974 59 N HN 0.102 nan 8.380 nan 0.000 0.477 60 N N 0.476 119.169 118.700 -0.012 0.000 2.642 60 N HA 0.046 4.785 4.740 -0.001 0.000 0.308 60 N C 0.789 176.287 175.510 -0.020 0.000 1.914 60 N CA 0.042 53.072 53.050 -0.033 0.000 0.893 60 N CB 0.957 39.382 38.487 -0.104 0.000 1.322 60 N HN 0.068 nan 8.380 nan 0.000 0.490 61 S N -0.324 115.375 115.700 -0.003 0.000 2.419 61 S HA -0.162 4.308 4.470 -0.001 0.000 0.233 61 S C 1.570 176.167 174.600 -0.004 0.000 1.016 61 S CA 0.886 59.086 58.200 0.000 0.000 0.974 61 S CB 0.062 63.263 63.200 0.001 0.000 0.786 61 S HN 0.462 nan 8.310 nan 0.000 0.492 62 E N 0.998 121.195 120.200 -0.005 0.000 2.152 62 E HA -0.033 4.316 4.350 -0.001 0.000 0.192 62 E C 1.864 178.459 176.600 -0.009 0.000 0.983 62 E CA 1.044 57.443 56.400 -0.002 0.000 0.818 62 E CB -0.221 29.484 29.700 0.008 0.000 0.758 62 E HN 0.689 nan 8.360 nan 0.000 0.467 63 I N 0.290 120.837 120.570 -0.039 0.000 2.252 63 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 63 I C 2.294 178.415 176.117 0.008 0.000 1.102 63 I CA 0.517 61.764 61.300 -0.088 0.000 1.385 63 I CB -0.173 37.621 38.000 -0.343 0.000 1.064 63 I HN 0.040 nan 8.210 nan 0.000 0.414 64 V N 1.160 121.101 119.914 0.045 0.000 2.282 64 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 64 V C 2.699 178.737 176.094 -0.093 0.000 1.057 64 V CA 2.460 64.735 62.300 -0.042 0.000 1.032 64 V CB -0.926 30.890 31.823 -0.012 0.000 0.645 64 V HN 0.630 nan 8.190 nan 0.000 0.447 65 S N -0.401 115.273 115.700 -0.042 0.000 2.371 65 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 65 S C 1.974 176.561 174.600 -0.021 0.000 1.029 65 S CA 1.187 59.365 58.200 -0.035 0.000 0.978 65 S CB -0.405 62.784 63.200 -0.017 0.000 0.833 65 S HN 0.579 nan 8.310 nan 0.000 0.466 66 K N 0.245 120.646 120.400 0.002 0.000 2.103 66 K HA -0.008 4.312 4.320 -0.001 0.000 0.207 66 K C 1.764 178.384 176.600 0.033 0.000 1.048 66 K CA 1.541 57.847 56.287 0.033 0.000 0.930 66 K CB -0.419 32.125 32.500 0.073 0.000 0.716 66 K HN 0.451 nan 8.250 nan 0.000 0.444 67 C N 0.467 119.769 119.300 0.005 0.000 2.697 67 C HA 0.217 4.677 4.460 -0.001 0.000 0.267 67 C C 0.190 175.126 174.990 -0.091 0.000 1.278 67 C CA -0.493 58.515 59.018 -0.016 0.000 1.708 67 C CB -1.077 26.643 27.740 -0.033 0.000 1.860 67 C HN 0.484 nan 8.230 nan 0.000 0.589 68 R N -0.341 120.105 120.500 -0.091 0.000 3.333 68 R HA -0.146 4.193 4.340 -0.001 0.000 0.256 68 R C -0.384 175.824 176.300 -0.154 0.000 1.010 68 R CA 0.010 56.055 56.100 -0.091 0.000 0.680 68 R CB -2.016 28.260 30.300 -0.041 0.000 1.102 68 R HN 0.384 nan 8.270 nan 0.000 0.440 69 V N 1.699 121.454 119.914 -0.266 0.000 2.508 69 V HA 0.059 4.179 4.120 -0.001 0.000 0.281 69 V C 1.664 177.634 176.094 -0.206 0.000 1.041 69 V CA 0.234 62.324 62.300 -0.350 0.000 1.016 69 V CB 1.306 32.701 31.823 -0.713 0.000 0.984 69 V HN 0.339 nan 8.190 nan 0.000 0.478 70 L N 4.075 125.200 121.223 -0.163 0.000 2.672 70 L HA 0.319 4.658 4.340 -0.001 0.000 0.236 70 L C 0.637 177.459 176.870 -0.080 0.000 1.092 70 L CA 0.163 54.943 54.840 -0.100 0.000 0.887 70 L CB 0.139 42.151 42.059 -0.077 0.000 1.168 70 L HN 0.795 nan 8.230 nan 0.000 0.502 71 Q N 0.410 120.154 119.800 -0.092 0.000 2.575 71 Q HA 0.545 4.885 4.340 -0.001 0.000 0.290 71 Q C -1.690 174.278 176.000 -0.053 0.000 0.963 71 Q CA -0.743 55.027 55.803 -0.056 0.000 0.783 71 Q CB 2.664 31.377 28.738 -0.042 0.000 1.467 71 Q HN 0.017 nan 8.270 nan 0.000 0.402 72 L N 1.335 122.549 121.223 -0.015 0.000 2.362 72 L HA 0.643 4.983 4.340 -0.001 0.000 0.271 72 L C -2.261 174.627 176.870 0.030 0.000 1.002 72 L CA -2.114 52.730 54.840 0.007 0.000 0.818 72 L CB 2.129 44.204 42.059 0.027 0.000 1.298 72 L HN 0.546 nan 8.230 nan 0.000 0.420 73 P HA 0.276 nan 4.420 nan 0.000 0.276 73 P C -0.826 176.401 177.300 -0.123 0.000 1.244 73 P CA -0.225 62.873 63.100 -0.003 0.000 0.801 73 P CB 1.400 33.142 31.700 0.069 0.000 1.006 74 T N 1.053 115.476 114.554 -0.218 0.000 2.909 74 T HA 0.604 4.954 4.350 -0.001 0.000 0.299 74 T C -1.048 173.463 174.700 -0.315 0.000 1.073 74 T CA -0.081 61.895 62.100 -0.207 0.000 0.999 74 T CB 0.596 69.375 68.868 -0.149 0.000 1.098 74 T HN 0.132 nan 8.240 nan 0.000 0.477 75 F N 2.000 122.079 119.950 0.216 0.000 2.507 75 F HA 0.660 5.187 4.527 -0.001 0.000 0.325 75 F C -0.072 175.873 175.800 0.241 0.000 1.116 75 F CA -0.981 57.171 58.000 0.252 0.000 0.930 75 F CB 1.302 40.373 39.000 0.118 0.000 1.146 75 F HN 0.250 nan 8.300 nan 0.000 0.447 76 I N 4.710 125.551 120.570 0.451 0.000 2.436 76 I HA 0.446 4.616 4.170 -0.001 0.000 0.289 76 I C -0.697 175.566 176.117 0.244 0.000 1.010 76 I CA -0.623 60.884 61.300 0.345 0.000 1.098 76 I CB 1.861 40.090 38.000 0.382 0.000 1.266 76 I HN 0.447 nan 8.210 nan 0.000 0.434 77 I N 5.534 126.194 120.570 0.150 0.000 2.377 77 I HA 0.761 4.930 4.170 -0.001 0.000 0.293 77 I C 0.105 176.234 176.117 0.020 0.000 0.987 77 I CA -0.290 61.039 61.300 0.048 0.000 1.185 77 I CB 1.723 39.726 38.000 0.005 0.000 1.341 77 I HN 0.651 nan 8.210 nan 0.000 0.455 78 A N 6.093 128.900 122.820 -0.022 0.000 2.594 78 A HA 0.904 5.224 4.320 -0.001 0.000 0.291 78 A C -1.060 176.487 177.584 -0.062 0.000 1.105 78 A CA -0.731 51.284 52.037 -0.036 0.000 0.694 78 A CB 2.288 21.263 19.000 -0.041 0.000 1.291 78 A HN 0.749 nan 8.150 nan 0.000 0.410 79 R N 0.370 120.837 120.500 -0.055 0.000 2.535 79 R HA 0.525 4.865 4.340 -0.001 0.000 0.274 79 R C -0.615 175.655 176.300 -0.050 0.000 1.090 79 R CA 0.377 56.442 56.100 -0.059 0.000 0.930 79 R CB 1.458 31.727 30.300 -0.050 0.000 1.223 79 R HN 1.289 nan 8.270 nan 0.000 0.441 80 S N 2.139 117.806 115.700 -0.054 0.000 3.641 80 S HA -0.198 4.271 4.470 -0.001 0.000 0.346 80 S C 0.908 175.482 174.600 -0.043 0.000 1.074 80 S CA 1.424 59.597 58.200 -0.045 0.000 1.026 80 S CB -1.372 61.808 63.200 -0.033 0.000 0.908 80 S HN 1.314 nan 8.310 nan 0.000 0.479 81 G N 0.300 109.066 108.800 -0.055 0.000 2.184 81 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.264 81 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.264 81 G C -0.156 174.725 174.900 -0.031 0.000 0.975 81 G CA 0.871 45.942 45.100 -0.048 0.000 0.642 81 G HN 0.867 nan 8.290 nan 0.000 0.536 82 K N 0.195 120.577 120.400 -0.030 0.000 2.211 82 K HA 0.644 4.963 4.320 -0.001 0.000 0.275 82 K C 0.648 177.238 176.600 -0.017 0.000 1.024 82 K CA -1.081 55.194 56.287 -0.021 0.000 0.887 82 K CB 0.569 33.056 32.500 -0.021 0.000 1.084 82 K HN 0.086 nan 8.250 nan 0.000 0.463 83 M N 5.752 125.347 119.600 -0.007 0.000 2.269 83 M HA 0.072 4.552 4.480 -0.001 0.000 0.350 83 M C -0.667 175.624 176.300 -0.015 0.000 1.429 83 M CA 0.658 55.958 55.300 -0.001 0.000 1.063 83 M CB 0.199 32.800 32.600 0.001 0.000 1.841 83 M HN 0.799 nan 8.290 nan 0.000 0.455 84 L N 3.969 125.185 121.223 -0.012 0.000 2.781 84 L HA 0.588 4.927 4.340 -0.001 0.000 0.245 84 L C 0.920 177.774 176.870 -0.026 0.000 1.118 84 L CA 0.014 54.840 54.840 -0.022 0.000 0.918 84 L CB 0.116 42.160 42.059 -0.025 0.000 1.246 84 L HN 0.938 nan 8.230 nan 0.000 0.526 85 G N -0.507 108.283 108.800 -0.017 0.000 2.336 85 G HA2 0.210 4.170 3.960 -0.001 0.000 0.300 85 G HA3 0.210 4.170 3.960 -0.001 0.000 0.300 85 G C -1.806 173.141 174.900 0.077 0.000 1.375 85 G CA -0.661 44.421 45.100 -0.029 0.000 0.885 85 G HN 0.257 nan 8.290 nan 0.000 0.599 86 H N -2.815 116.289 119.070 0.056 0.000 2.985 86 H HA 0.807 5.363 4.556 -0.001 0.000 0.360 86 H C -1.746 173.642 175.328 0.100 0.000 1.221 86 H CA -1.260 54.845 56.048 0.095 0.000 1.121 86 H CB 2.408 32.220 29.762 0.084 0.000 1.854 86 H HN 0.611 nan 8.280 nan 0.000 0.551 87 V N 2.976 123.076 119.914 0.309 0.000 2.577 87 V HA 0.230 4.350 4.120 -0.001 0.000 0.303 87 V C -0.473 175.727 176.094 0.176 0.000 1.042 87 V CA -0.789 61.646 62.300 0.225 0.000 0.872 87 V CB 1.567 33.504 31.823 0.189 0.000 0.998 87 V HN 0.554 nan 8.190 nan 0.000 0.423 88 I N 4.005 124.598 120.570 0.039 0.000 2.359 88 I HA 0.774 4.944 4.170 -0.001 0.000 0.294 88 I C 0.879 177.033 176.117 0.061 0.000 0.987 88 I CA 0.429 61.713 61.300 -0.026 0.000 1.225 88 I CB 0.605 38.530 38.000 -0.125 0.000 1.366 88 I HN 0.922 nan 8.210 nan 0.000 0.466 89 G N 4.937 113.776 108.800 0.064 0.000 2.741 89 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.222 89 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.222 89 G C -0.025 174.979 174.900 0.174 0.000 1.364 89 G CA -0.255 44.897 45.100 0.086 0.000 0.866 89 G HN 1.068 nan 8.290 nan 0.000 0.555 90 A N 0.591 123.491 122.820 0.134 0.000 3.037 90 A HA 0.539 4.859 4.320 -0.001 0.000 0.272 90 A C 0.659 178.302 177.584 0.099 0.000 1.723 90 A CA 0.046 52.171 52.037 0.146 0.000 1.413 90 A CB -0.603 18.458 19.000 0.102 0.000 1.112 90 A HN 0.615 nan 8.150 nan 0.000 0.606 91 N N 2.219 120.985 118.700 0.110 0.000 2.757 91 N HA 0.152 4.892 4.740 -0.001 0.000 0.296 91 N C -2.261 173.192 175.510 -0.094 0.000 1.874 91 N CA -0.904 52.158 53.050 0.021 0.000 0.885 91 N CB 1.319 39.829 38.487 0.038 0.000 1.242 91 N HN 0.334 nan 8.380 nan 0.000 0.488 92 P HA -0.091 nan 4.420 nan 0.000 0.218 92 P C 1.486 178.668 177.300 -0.197 0.000 1.149 92 P CA 0.999 63.938 63.100 -0.268 0.000 0.817 92 P CB 0.339 31.913 31.700 -0.210 0.000 0.785 93 G N 0.233 108.969 108.800 -0.107 0.000 2.422 93 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 93 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 93 G C 1.630 176.487 174.900 -0.071 0.000 1.146 93 G CA 0.919 45.978 45.100 -0.068 0.000 0.769 93 G HN 0.250 nan 8.290 nan 0.000 0.547 94 M N -0.262 119.294 119.600 -0.075 0.000 2.132 94 M HA 0.040 4.520 4.480 -0.001 0.000 0.263 94 M C 2.347 178.582 176.300 -0.108 0.000 1.065 94 M CA 1.227 56.490 55.300 -0.061 0.000 1.122 94 M CB -0.103 32.480 32.600 -0.029 0.000 1.365 94 M HN 0.233 nan 8.290 nan 0.000 0.411 95 L N 0.634 121.734 121.223 -0.205 0.000 2.046 95 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 95 L C 2.519 179.228 176.870 -0.269 0.000 1.077 95 L CA 1.950 56.613 54.840 -0.295 0.000 0.747 95 L CB -0.818 40.892 42.059 -0.582 0.000 0.896 95 L HN 0.337 nan 8.230 nan 0.000 0.432 96 R N -0.968 119.398 120.500 -0.224 0.000 2.083 96 R HA -0.253 4.087 4.340 -0.001 0.000 0.237 96 R C 2.389 178.661 176.300 -0.046 0.000 1.137 96 R CA 1.899 57.909 56.100 -0.150 0.000 0.951 96 R CB -0.301 30.007 30.300 0.013 0.000 0.851 96 R HN 0.502 nan 8.270 nan 0.000 0.434 97 Q N 0.869 120.650 119.800 -0.032 0.000 2.084 97 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 97 Q C 1.875 177.865 176.000 -0.016 0.000 0.978 97 Q CA 2.038 57.842 55.803 0.001 0.000 0.844 97 Q CB -0.035 28.701 28.738 -0.004 0.000 0.898 97 Q HN 0.256 nan 8.270 nan 0.000 0.426 98 K N -0.609 119.758 120.400 -0.055 0.000 2.057 98 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 98 K C 1.942 178.501 176.600 -0.069 0.000 1.050 98 K CA 1.151 57.406 56.287 -0.052 0.000 0.935 98 K CB -0.124 32.343 32.500 -0.056 0.000 0.715 98 K HN 0.266 nan 8.250 nan 0.000 0.439 99 L N 0.384 121.520 121.223 -0.145 0.000 2.046 99 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 99 L C 2.628 179.510 176.870 0.019 0.000 1.077 99 L CA 1.214 55.948 54.840 -0.177 0.000 0.747 99 L CB -0.392 41.330 42.059 -0.562 0.000 0.896 99 L HN 0.175 nan 8.230 nan 0.000 0.432 100 R N 0.074 120.647 120.500 0.121 0.000 2.096 100 R HA -0.188 4.152 4.340 -0.001 0.000 0.240 100 R C 1.855 178.208 176.300 0.088 0.000 1.139 100 R CA 1.831 58.047 56.100 0.193 0.000 0.952 100 R CB -0.430 29.970 30.300 0.167 0.000 0.854 100 R HN 0.401 nan 8.270 nan 0.000 0.436 101 D N 0.191 120.618 120.400 0.044 0.000 2.224 101 D HA -0.067 4.573 4.640 -0.001 0.000 0.205 101 D C 1.865 178.173 176.300 0.013 0.000 0.965 101 D CA 0.844 54.857 54.000 0.023 0.000 0.852 101 D CB -0.031 40.775 40.800 0.010 0.000 0.947 101 D HN 0.256 nan 8.370 nan 0.000 0.494 102 I N 0.422 120.996 120.570 0.007 0.000 2.286 102 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 102 I C 2.243 178.366 176.117 0.011 0.000 1.104 102 I CA 0.629 61.928 61.300 -0.002 0.000 1.397 102 I CB 0.044 38.032 38.000 -0.021 0.000 1.072 102 I HN -0.083 nan 8.210 nan 0.000 0.417 103 I N 0.459 121.049 120.570 0.034 0.000 2.353 103 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 103 I C 2.419 178.553 176.117 0.029 0.000 1.119 103 I CA 1.283 62.609 61.300 0.043 0.000 1.417 103 I CB -0.252 37.803 38.000 0.091 0.000 1.078 103 I HN 0.114 nan 8.210 nan 0.000 0.421 104 K N 0.413 120.831 120.400 0.030 0.000 2.057 104 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 104 K C 0.418 177.024 176.600 0.009 0.000 1.050 104 K CA 0.915 57.213 56.287 0.018 0.000 0.935 104 K CB 0.024 32.536 32.500 0.019 0.000 0.715 104 K HN 0.269 nan 8.250 nan 0.000 0.439 105 D N 0.000 120.405 120.400 0.008 0.000 6.856 105 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 105 D CA 0.000 54.001 54.000 0.002 0.000 0.868 105 D CB 0.000 40.800 40.800 0.001 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683