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 3fya_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDATYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEIL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.635 176.600 0.059 0.000 0.000 2 E CA 0.000 56.424 56.400 0.039 0.000 0.000 2 E CB 0.000 29.722 29.700 0.037 0.000 0.000 3 S N -0.092 115.644 115.700 0.059 0.000 2.422 3 S HA 0.476 4.445 4.470 -0.834 0.000 0.308 3 S C 0.730 175.396 174.600 0.110 0.000 1.097 3 S CA 0.095 58.347 58.200 0.087 0.000 1.099 3 S CB -0.138 63.101 63.200 0.064 0.000 0.976 3 S HN 1.432 nan 8.310 nan 0.000 0.471 4 F N 5.463 125.422 119.950 0.014 0.000 2.192 4 F HA -0.125 3.904 4.527 -0.832 0.000 0.301 4 F C 1.475 177.290 175.800 0.025 0.000 1.079 4 F CA 1.634 59.641 58.000 0.012 0.000 1.303 4 F CB -0.103 38.900 39.000 0.006 0.000 1.024 4 F HN 0.658 nan 8.300 nan 0.000 0.494 5 L N -0.592 120.646 121.223 0.025 0.000 1.961 5 L HA -0.218 3.621 4.340 -0.834 0.000 0.209 5 L C 2.500 179.313 176.870 -0.095 0.000 1.075 5 L CA 1.432 56.241 54.840 -0.052 0.000 0.749 5 L CB -0.974 41.137 42.059 0.085 0.000 0.890 5 L HN 0.232 nan 8.230 nan 0.000 0.433 6 L N 0.349 121.561 121.223 -0.018 0.000 2.077 6 L HA -0.381 3.458 4.340 -0.834 0.000 0.231 6 L C 3.022 179.863 176.870 -0.048 0.000 1.100 6 L CA 2.417 57.251 54.840 -0.010 0.000 0.819 6 L CB -1.210 40.851 42.059 0.003 0.000 0.913 6 L HN 0.594 nan 8.230 nan 0.000 0.446 7 S N -1.159 114.480 115.700 -0.102 0.000 2.389 7 S HA -0.360 3.610 4.470 -0.834 0.000 0.229 7 S C 2.152 176.673 174.600 -0.131 0.000 1.048 7 S CA 2.216 60.339 58.200 -0.129 0.000 1.117 7 S CB -0.464 62.620 63.200 -0.194 0.000 1.020 7 S HN 0.503 nan 8.310 nan 0.000 0.430 8 K N -0.025 120.206 120.400 -0.283 0.000 2.155 8 K HA 0.128 3.947 4.320 -0.834 0.000 0.203 8 K C 2.089 178.673 176.600 -0.026 0.000 1.052 8 K CA 1.034 57.206 56.287 -0.192 0.000 0.948 8 K CB -0.344 31.935 32.500 -0.368 0.000 0.728 8 K HN 0.312 nan 8.250 nan 0.000 0.448 9 V N 0.335 120.248 119.914 -0.001 0.000 2.261 9 V HA -0.274 3.346 4.120 -0.834 0.000 0.246 9 V C 2.273 178.426 176.094 0.098 0.000 1.047 9 V CA 2.178 64.537 62.300 0.098 0.000 1.015 9 V CB -0.445 31.463 31.823 0.141 0.000 0.642 9 V HN 0.457 nan 8.190 nan 0.000 0.446 10 S N -0.499 115.241 115.700 0.067 0.000 2.383 10 S HA -0.277 3.692 4.470 -0.834 0.000 0.229 10 S C 1.994 176.625 174.600 0.052 0.000 1.030 10 S CA 2.147 60.379 58.200 0.053 0.000 1.002 10 S CB -0.603 62.615 63.200 0.031 0.000 0.829 10 S HN 0.529 nan 8.310 nan 0.000 0.467 11 F N 2.187 122.097 119.950 -0.068 0.000 2.102 11 F HA -0.046 3.984 4.527 -0.829 0.000 0.298 11 F C 2.152 177.898 175.800 -0.090 0.000 1.105 11 F CA 1.795 59.748 58.000 -0.078 0.000 1.239 11 F CB -0.501 38.440 39.000 -0.099 0.000 0.991 11 F HN 0.116 nan 8.300 nan 0.000 0.474 12 V N 0.643 120.503 119.914 -0.089 0.000 2.427 12 V HA -0.296 3.324 4.120 -0.834 0.000 0.248 12 V C 2.453 178.414 176.094 -0.222 0.000 1.051 12 V CA 1.766 63.908 62.300 -0.263 0.000 1.048 12 V CB -0.751 30.807 31.823 -0.442 0.000 0.666 12 V HN 0.371 nan 8.190 nan 0.000 0.456 13 I N 0.196 120.734 120.570 -0.052 0.000 2.091 13 I HA -0.370 3.300 4.170 -0.834 0.000 0.239 13 I C 2.661 178.727 176.117 -0.086 0.000 1.061 13 I CA 2.342 63.659 61.300 0.028 0.000 1.317 13 I CB -0.414 37.627 38.000 0.068 0.000 1.031 13 I HN 0.294 nan 8.210 nan 0.000 0.401 14 K N 1.304 121.604 120.400 -0.167 0.000 2.009 14 K HA -0.288 3.532 4.320 -0.834 0.000 0.210 14 K C 2.227 178.674 176.600 -0.255 0.000 1.049 14 K CA 1.999 58.163 56.287 -0.205 0.000 0.929 14 K CB -0.164 32.182 32.500 -0.256 0.000 0.714 14 K HN 0.122 nan 8.250 nan 0.000 0.440 15 K N 0.741 120.894 120.400 -0.412 0.000 2.015 15 K HA -0.207 3.613 4.320 -0.834 0.000 0.216 15 K C 2.006 178.491 176.600 -0.191 0.000 1.052 15 K CA 2.296 58.366 56.287 -0.362 0.000 0.937 15 K CB -0.262 31.979 32.500 -0.432 0.000 0.719 15 K HN 0.235 nan 8.250 nan 0.000 0.446 16 I N 0.364 120.842 120.570 -0.153 0.000 2.202 16 I HA -0.240 3.429 4.170 -0.834 0.000 0.242 16 I C 2.842 178.926 176.117 -0.055 0.000 1.091 16 I CA 1.200 62.452 61.300 -0.080 0.000 1.368 16 I CB -0.501 37.475 38.000 -0.039 0.000 1.058 16 I HN 0.280 nan 8.210 nan 0.000 0.410 17 R N 1.690 122.158 120.500 -0.054 0.000 2.096 17 R HA -0.201 3.638 4.340 -0.834 0.000 0.240 17 R C 2.337 178.610 176.300 -0.044 0.000 1.139 17 R CA 1.710 57.787 56.100 -0.037 0.000 0.952 17 R CB -0.300 29.979 30.300 -0.036 0.000 0.854 17 R HN 0.335 nan 8.270 nan 0.000 0.436 18 L N 0.397 121.578 121.223 -0.071 0.000 2.027 18 L HA -0.152 3.688 4.340 -0.834 0.000 0.206 18 L C 2.454 179.294 176.870 -0.051 0.000 1.074 18 L CA 1.609 56.410 54.840 -0.064 0.000 0.745 18 L CB -0.502 41.504 42.059 -0.089 0.000 0.898 18 L HN 0.331 nan 8.230 nan 0.000 0.433 19 E N -0.081 120.084 120.200 -0.058 0.000 2.171 19 E HA -0.215 3.634 4.350 -0.834 0.000 0.197 19 E C 1.525 178.109 176.600 -0.026 0.000 0.997 19 E CA 0.843 57.218 56.400 -0.042 0.000 0.810 19 E CB 0.094 29.767 29.700 -0.045 0.000 0.738 19 E HN 0.200 nan 8.360 nan 0.000 0.467 20 K N -0.128 120.257 120.400 -0.024 0.000 2.476 20 K HA 0.037 3.856 4.320 -0.834 0.000 0.196 20 K C 0.588 177.183 176.600 -0.009 0.000 1.025 20 K CA 0.445 56.725 56.287 -0.012 0.000 1.138 20 K CB 0.441 32.937 32.500 -0.006 0.000 0.860 20 K HN 0.244 nan 8.250 nan 0.000 0.515 21 G N 2.201 110.993 108.800 -0.014 0.000 2.341 21 G HA2 -0.306 3.153 3.960 -0.834 0.000 0.292 21 G HA3 -0.306 3.153 3.960 -0.834 0.000 0.292 21 G C -0.008 174.887 174.900 -0.007 0.000 1.021 21 G CA 0.684 45.778 45.100 -0.011 0.000 0.905 21 G HN 0.335 nan 8.290 nan 0.000 0.508 22 M N 0.568 120.163 119.600 -0.008 0.000 2.508 22 M HA 0.600 4.579 4.480 -0.834 0.000 0.327 22 M C 1.009 177.307 176.300 -0.003 0.000 1.160 22 M CA -0.157 55.143 55.300 0.000 0.000 0.980 22 M CB 1.582 34.185 32.600 0.005 0.000 1.693 22 M HN 0.412 nan 8.290 nan 0.000 0.452 23 T N -0.365 114.191 114.554 0.003 0.000 2.893 23 T HA 0.380 4.229 4.350 -0.834 0.000 0.279 23 T C 0.559 175.266 174.700 0.012 0.000 0.991 23 T CA -0.532 61.570 62.100 0.002 0.000 0.950 23 T CB 1.063 69.931 68.868 0.000 0.000 1.223 23 T HN 0.760 nan 8.240 nan 0.000 0.585 24 Q N 0.123 119.931 119.800 0.012 0.000 2.020 24 Q HA -0.080 3.759 4.340 -0.834 0.000 0.198 24 Q C 2.324 178.349 176.000 0.041 0.000 0.974 24 Q CA 1.340 57.156 55.803 0.022 0.000 0.829 24 Q CB -0.051 28.696 28.738 0.016 0.000 0.894 24 Q HN 0.805 nan 8.270 nan 0.000 0.433 25 E N 0.996 121.219 120.200 0.038 0.000 2.265 25 E HA -0.200 3.650 4.350 -0.834 0.000 0.196 25 E C 0.921 177.569 176.600 0.081 0.000 0.996 25 E CA 0.992 57.424 56.400 0.054 0.000 0.832 25 E CB -0.213 29.506 29.700 0.032 0.000 0.756 25 E HN 0.281 nan 8.360 nan 0.000 0.491 26 D N 1.138 121.575 120.400 0.062 0.000 2.087 26 D HA -0.132 4.007 4.640 -0.834 0.000 0.192 26 D C 1.941 178.321 176.300 0.133 0.000 0.993 26 D CA 0.902 54.954 54.000 0.088 0.000 0.828 26 D CB -0.320 40.508 40.800 0.048 0.000 0.968 26 D HN 0.176 nan 8.370 nan 0.000 0.448 27 L N 0.537 121.808 121.223 0.080 0.000 2.201 27 L HA 0.037 3.876 4.340 -0.834 0.000 0.212 27 L C 1.964 178.871 176.870 0.061 0.000 1.105 27 L CA 1.473 56.349 54.840 0.061 0.000 0.775 27 L CB -0.787 41.294 42.059 0.036 0.000 0.913 27 L HN -0.016 nan 8.230 nan 0.000 0.440 28 A N -1.358 121.511 122.820 0.082 0.000 1.972 28 A HA -0.269 3.550 4.320 -0.834 0.000 0.219 28 A C 2.240 179.872 177.584 0.080 0.000 1.169 28 A CA 1.803 53.885 52.037 0.076 0.000 0.635 28 A CB -0.965 18.087 19.000 0.087 0.000 0.810 28 A HN 0.642 nan 8.150 nan 0.000 0.446 29 Y N 0.153 120.453 120.300 -0.001 0.000 2.231 29 Y HA 0.027 4.571 4.550 -0.009 0.000 0.294 29 Y C 2.163 178.058 175.900 -0.009 0.000 1.120 29 Y CA 1.796 59.893 58.100 -0.006 0.000 1.141 29 Y CB -0.102 38.355 38.460 -0.005 0.000 1.022 29 Y HN 0.142 nan 8.280 nan 0.000 0.523 30 K N -0.203 120.133 120.400 -0.106 0.000 2.155 30 K HA -0.089 3.730 4.320 -0.834 0.000 0.203 30 K C 2.047 178.538 176.600 -0.182 0.000 1.052 30 K CA 1.445 57.620 56.287 -0.188 0.000 0.948 30 K CB -0.185 32.318 32.500 0.004 0.000 0.728 30 K HN 0.435 nan 8.250 nan 0.000 0.448 31 S N -0.490 115.142 115.700 -0.112 0.000 2.556 31 S HA 0.020 3.990 4.470 -0.834 0.000 0.216 31 S C 0.724 175.259 174.600 -0.107 0.000 0.970 31 S CA 0.758 58.903 58.200 -0.091 0.000 0.912 31 S CB -0.394 62.778 63.200 -0.046 0.000 0.790 31 S HN 0.426 nan 8.310 nan 0.000 0.504 32 N N -0.244 118.374 118.700 -0.137 0.000 2.829 32 N HA -0.100 4.139 4.740 -0.834 0.000 0.250 32 N C -0.162 175.292 175.510 -0.094 0.000 1.090 32 N CA 1.300 54.273 53.050 -0.127 0.000 0.781 32 N CB -2.259 36.152 38.487 -0.127 0.000 1.124 32 N HN 0.333 nan 8.380 nan 0.000 0.559 33 L N -0.443 120.739 121.223 -0.068 0.000 2.299 33 L HA 0.725 4.564 4.340 -0.834 0.000 0.268 33 L C 0.235 177.101 176.870 -0.007 0.000 1.012 33 L CA -1.041 53.757 54.840 -0.070 0.000 0.816 33 L CB 1.004 43.012 42.059 -0.085 0.000 1.355 33 L HN 0.327 nan 8.230 nan 0.000 0.457 34 D N -0.102 120.303 120.400 0.008 0.000 2.345 34 D HA 0.330 4.470 4.640 -0.834 0.000 0.247 34 D C 0.696 177.059 176.300 0.105 0.000 1.108 34 D CA 0.103 54.138 54.000 0.059 0.000 0.894 34 D CB 1.753 42.591 40.800 0.063 0.000 1.203 34 D HN 0.600 nan 8.370 nan 0.000 0.430 35 A N 2.188 125.057 122.820 0.082 0.000 1.902 35 A HA -0.196 3.623 4.320 -0.834 0.000 0.217 35 A C 2.051 179.681 177.584 0.077 0.000 1.181 35 A CA 2.338 54.419 52.037 0.074 0.000 0.623 35 A CB -0.997 18.035 19.000 0.054 0.000 0.818 35 A HN 0.708 nan 8.150 nan 0.000 0.443 36 T N -2.065 112.535 114.554 0.076 0.000 2.653 36 T HA -0.355 3.494 4.350 -0.834 0.000 0.267 36 T C 1.815 176.565 174.700 0.082 0.000 1.037 36 T CA 1.968 64.110 62.100 0.070 0.000 1.159 36 T CB -0.743 68.171 68.868 0.077 0.000 0.859 36 T HN 0.500 nan 8.240 nan 0.000 0.449 37 Y N 1.653 121.957 120.300 0.006 0.000 2.200 37 Y HA -0.025 4.023 4.550 -0.837 0.000 0.290 37 Y C 2.334 178.236 175.900 0.004 0.000 1.137 37 Y CA 0.945 59.047 58.100 0.004 0.000 1.163 37 Y CB -0.208 38.252 38.460 0.001 0.000 0.988 37 Y HN 0.112 nan 8.280 nan 0.000 0.518 38 I N -1.014 119.642 120.570 0.143 0.000 2.252 38 I HA -0.264 3.405 4.170 -0.834 0.000 0.245 38 I C 2.345 178.461 176.117 -0.003 0.000 1.102 38 I CA 1.350 62.691 61.300 0.069 0.000 1.385 38 I CB -1.558 36.489 38.000 0.078 0.000 1.064 38 I HN 0.160 nan 8.210 nan 0.000 0.414 39 S N 1.394 117.093 115.700 -0.000 0.000 2.359 39 S HA -0.180 3.789 4.470 -0.834 0.000 0.222 39 S C 2.218 176.787 174.600 -0.052 0.000 1.038 39 S CA 1.667 59.855 58.200 -0.019 0.000 1.051 39 S CB -1.096 62.099 63.200 -0.008 0.000 0.944 39 S HN 0.596 nan 8.310 nan 0.000 0.433 40 G N 1.823 110.571 108.800 -0.086 0.000 2.553 40 G HA2 -0.252 3.207 3.960 -0.834 0.000 0.218 40 G HA3 -0.252 3.207 3.960 -0.834 0.000 0.218 40 G C 1.350 176.155 174.900 -0.158 0.000 1.195 40 G CA 1.115 46.136 45.100 -0.131 0.000 0.779 40 G HN 0.461 nan 8.290 nan 0.000 0.577 41 I N 0.698 121.126 120.570 -0.237 0.000 2.143 41 I HA -0.267 3.403 4.170 -0.834 0.000 0.245 41 I C 2.703 178.773 176.117 -0.078 0.000 1.068 41 I CA 1.822 63.013 61.300 -0.182 0.000 1.326 41 I CB -0.219 37.679 38.000 -0.171 0.000 1.028 41 I HN 0.339 nan 8.210 nan 0.000 0.412 42 E N 0.045 120.213 120.200 -0.054 0.000 2.478 42 E HA -0.110 3.740 4.350 -0.834 0.000 0.198 42 E C 1.255 177.850 176.600 -0.009 0.000 1.046 42 E CA 0.310 56.696 56.400 -0.023 0.000 0.870 42 E CB 0.090 29.776 29.700 -0.023 0.000 0.818 42 E HN 0.518 nan 8.360 nan 0.000 0.527 43 R N 0.441 120.928 120.500 -0.022 0.000 2.546 43 R HA 0.170 4.009 4.340 -0.834 0.000 0.320 43 R C -0.411 175.880 176.300 -0.014 0.000 1.021 43 R CA -0.143 55.951 56.100 -0.010 0.000 1.088 43 R CB -0.131 30.160 30.300 -0.015 0.000 1.278 43 R HN 0.118 nan 8.270 nan 0.000 0.557 44 N N 0.488 119.176 118.700 -0.021 0.000 2.705 44 N HA -0.215 4.024 4.740 -0.834 0.000 0.255 44 N C 0.096 175.587 175.510 -0.032 0.000 1.008 44 N CA 0.679 53.715 53.050 -0.024 0.000 0.742 44 N CB -0.629 37.853 38.487 -0.009 0.000 0.906 44 N HN 0.115 nan 8.380 nan 0.000 0.541 45 S N -0.824 114.842 115.700 -0.056 0.000 2.819 45 S HA 0.240 4.209 4.470 -0.834 0.000 0.249 45 S C -0.306 174.236 174.600 -0.097 0.000 1.030 45 S CA -0.344 57.821 58.200 -0.059 0.000 1.052 45 S CB 0.338 63.508 63.200 -0.049 0.000 1.017 45 S HN 0.250 nan 8.310 nan 0.000 0.576 46 R N 1.508 121.924 120.500 -0.141 0.000 2.740 46 R HA 0.391 4.231 4.340 -0.834 0.000 0.273 46 R C -1.643 174.571 176.300 -0.143 0.000 0.998 46 R CA -0.628 55.346 56.100 -0.211 0.000 0.900 46 R CB 1.094 31.093 30.300 -0.501 0.000 1.223 46 R HN 0.104 nan 8.270 nan 0.000 0.466 47 N N 2.600 121.254 118.700 -0.076 0.000 2.501 47 N HA 0.244 4.483 4.740 -0.834 0.000 0.245 47 N C -0.665 174.899 175.510 0.090 0.000 0.974 47 N CA -0.426 52.630 53.050 0.009 0.000 0.941 47 N CB 0.517 39.024 38.487 0.033 0.000 1.122 47 N HN 0.508 nan 8.380 nan 0.000 0.507 48 L N 1.426 122.705 121.223 0.094 0.000 2.312 48 L HA 0.677 4.516 4.340 -0.834 0.000 0.281 48 L C 0.680 177.620 176.870 0.117 0.000 1.070 48 L CA -0.748 54.204 54.840 0.186 0.000 0.805 48 L CB 1.118 43.293 42.059 0.192 0.000 1.174 48 L HN 0.363 nan 8.230 nan 0.000 0.434 49 T N 0.189 114.806 114.554 0.106 0.000 2.816 49 T HA 0.246 4.095 4.350 -0.834 0.000 0.282 49 T C 1.167 175.892 174.700 0.042 0.000 0.993 49 T CA -0.475 61.660 62.100 0.059 0.000 0.994 49 T CB 1.048 69.937 68.868 0.036 0.000 1.025 49 T HN 0.583 nan 8.240 nan 0.000 0.529 50 I N 1.253 121.842 120.570 0.032 0.000 2.315 50 I HA -0.117 3.553 4.170 -0.834 0.000 0.251 50 I C 2.477 178.594 176.117 -0.000 0.000 1.125 50 I CA 1.431 62.745 61.300 0.024 0.000 1.392 50 I CB -0.593 37.424 38.000 0.029 0.000 1.065 50 I HN 0.673 nan 8.210 nan 0.000 0.424 51 K N -0.168 120.227 120.400 -0.008 0.000 2.001 51 K HA -0.047 3.772 4.320 -0.834 0.000 0.208 51 K C 2.200 178.775 176.600 -0.042 0.000 1.048 51 K CA 1.654 57.924 56.287 -0.028 0.000 0.932 51 K CB -0.818 31.662 32.500 -0.033 0.000 0.715 51 K HN 0.258 nan 8.250 nan 0.000 0.437 52 S N 1.867 117.547 115.700 -0.033 0.000 2.400 52 S HA -0.140 3.830 4.470 -0.834 0.000 0.232 52 S C 1.910 176.495 174.600 -0.024 0.000 1.025 52 S CA 0.920 59.098 58.200 -0.036 0.000 0.993 52 S CB -0.262 62.945 63.200 0.012 0.000 0.808 52 S HN 0.153 nan 8.310 nan 0.000 0.478 53 L N 1.833 123.039 121.223 -0.029 0.000 2.093 53 L HA 0.018 3.858 4.340 -0.834 0.000 0.208 53 L C 2.219 178.995 176.870 -0.157 0.000 1.085 53 L CA 1.790 56.575 54.840 -0.092 0.000 0.755 53 L CB -0.688 41.320 42.059 -0.086 0.000 0.904 53 L HN 0.284 nan 8.230 nan 0.000 0.435 54 E N -1.015 119.121 120.200 -0.106 0.000 2.047 54 E HA -0.219 3.631 4.350 -0.834 0.000 0.191 54 E C 2.172 178.714 176.600 -0.097 0.000 0.987 54 E CA 1.009 57.346 56.400 -0.104 0.000 0.799 54 E CB -0.108 29.556 29.700 -0.060 0.000 0.752 54 E HN 0.340 nan 8.360 nan 0.000 0.449 55 L N 1.069 122.244 121.223 -0.080 0.000 2.013 55 L HA -0.231 3.609 4.340 -0.834 0.000 0.212 55 L C 2.239 179.063 176.870 -0.077 0.000 1.073 55 L CA 1.631 56.425 54.840 -0.077 0.000 0.753 55 L CB -0.626 41.385 42.059 -0.079 0.000 0.890 55 L HN 0.317 nan 8.230 nan 0.000 0.432 56 I N -1.636 118.889 120.570 -0.076 0.000 2.142 56 I HA -0.383 3.286 4.170 -0.834 0.000 0.240 56 I C 2.505 178.566 176.117 -0.092 0.000 1.078 56 I CA 1.471 62.732 61.300 -0.065 0.000 1.343 56 I CB -0.280 37.695 38.000 -0.041 0.000 1.046 56 I HN 0.266 nan 8.210 nan 0.000 0.405 57 M N 0.601 120.103 119.600 -0.162 0.000 2.260 57 M HA -0.255 3.724 4.480 -0.834 0.000 0.261 57 M C 2.224 178.470 176.300 -0.090 0.000 1.066 57 M CA 1.927 57.125 55.300 -0.170 0.000 1.082 57 M CB -0.360 32.077 32.600 -0.271 0.000 1.388 57 M HN 0.277 nan 8.290 nan 0.000 0.419 58 K N -0.521 119.832 120.400 -0.078 0.000 2.186 58 K HA 0.060 3.880 4.320 -0.834 0.000 0.202 58 K C 1.930 178.502 176.600 -0.048 0.000 1.052 58 K CA 1.315 57.569 56.287 -0.056 0.000 0.965 58 K CB -0.643 31.823 32.500 -0.057 0.000 0.746 58 K HN 0.194 nan 8.250 nan 0.000 0.457 59 G N 2.044 110.813 108.800 -0.051 0.000 2.440 59 G HA2 -0.216 3.243 3.960 -0.834 0.000 0.218 59 G HA3 -0.216 3.243 3.960 -0.834 0.000 0.218 59 G C 1.502 176.395 174.900 -0.013 0.000 1.154 59 G CA 0.963 46.043 45.100 -0.034 0.000 0.767 59 G HN 0.218 nan 8.290 nan 0.000 0.552 60 L N -0.637 120.577 121.223 -0.015 0.000 2.291 60 L HA 0.109 3.948 4.340 -0.834 0.000 0.214 60 L C 1.154 178.026 176.870 0.004 0.000 1.120 60 L CA 0.672 55.513 54.840 0.002 0.000 0.799 60 L CB -0.234 41.834 42.059 0.016 0.000 0.925 60 L HN 0.311 nan 8.230 nan 0.000 0.446 61 E N -0.441 119.756 120.200 -0.005 0.000 2.553 61 E HA -0.186 3.663 4.350 -0.834 0.000 0.264 61 E C -0.438 176.167 176.600 0.008 0.000 1.068 61 E CA 0.410 56.810 56.400 -0.001 0.000 0.774 61 E CB -1.263 28.439 29.700 0.004 0.000 1.349 61 E HN 0.293 nan 8.360 nan 0.000 0.404 62 V N -0.833 119.087 119.914 0.011 0.000 2.604 62 V HA 0.691 4.310 4.120 -0.834 0.000 0.305 62 V C 0.493 176.605 176.094 0.030 0.000 1.043 62 V CA 0.055 62.375 62.300 0.033 0.000 0.888 62 V CB 2.089 33.955 31.823 0.072 0.000 0.995 62 V HN 0.280 nan 8.190 nan 0.000 0.429 63 S N 3.463 119.191 115.700 0.046 0.000 2.598 63 S HA 0.182 4.152 4.470 -0.834 0.000 0.256 63 S C 0.466 175.118 174.600 0.088 0.000 1.350 63 S CA 0.371 58.605 58.200 0.056 0.000 0.984 63 S CB 0.509 63.747 63.200 0.064 0.000 0.930 63 S HN 0.863 nan 8.310 nan 0.000 0.577 64 D N 0.215 120.687 120.400 0.120 0.000 2.194 64 D HA -0.002 4.137 4.640 -0.834 0.000 0.204 64 D C 1.937 178.467 176.300 0.384 0.000 0.964 64 D CA 0.502 54.646 54.000 0.240 0.000 0.846 64 D CB -0.689 40.275 40.800 0.274 0.000 0.962 64 D HN 0.290 nan 8.370 nan 0.000 0.490 65 V N 0.711 120.770 119.914 0.241 0.000 2.261 65 V HA -0.209 3.411 4.120 -0.834 0.000 0.246 65 V C 2.587 178.797 176.094 0.193 0.000 1.047 65 V CA 1.125 63.553 62.300 0.213 0.000 1.015 65 V CB -0.568 31.330 31.823 0.125 0.000 0.642 65 V HN 0.082 nan 8.190 nan 0.000 0.446 66 V N -0.560 119.436 119.914 0.137 0.000 2.332 66 V HA -0.299 3.321 4.120 -0.834 0.000 0.248 66 V C 2.153 178.293 176.094 0.076 0.000 1.055 66 V CA 2.569 64.923 62.300 0.090 0.000 1.038 66 V CB -0.729 31.131 31.823 0.063 0.000 0.651 66 V HN 0.563 nan 8.190 nan 0.000 0.450 67 F N 0.362 120.272 119.950 -0.067 0.000 2.046 67 F HA -0.235 3.791 4.527 -0.835 0.000 0.297 67 F C 2.036 177.724 175.800 -0.188 0.000 1.123 67 F CA 2.069 59.946 58.000 -0.205 0.000 1.199 67 F CB -0.385 38.364 39.000 -0.418 0.000 0.972 67 F HN 0.149 nan 8.300 nan 0.000 0.474 68 F N 0.752 120.854 119.950 0.252 0.000 2.325 68 F HA -0.068 3.961 4.527 -0.830 0.000 0.299 68 F C 2.353 178.170 175.800 0.028 0.000 1.090 68 F CA 1.241 59.334 58.000 0.156 0.000 1.392 68 F CB -0.852 38.264 39.000 0.192 0.000 1.053 68 F HN 0.063 nan 8.300 nan 0.000 0.521 69 E N -0.142 120.162 120.200 0.173 0.000 2.110 69 E HA -0.221 3.629 4.350 -0.834 0.000 0.193 69 E C 2.113 178.715 176.600 0.004 0.000 0.988 69 E CA 1.283 57.731 56.400 0.080 0.000 0.804 69 E CB -0.215 29.524 29.700 0.065 0.000 0.745 69 E HN 0.418 nan 8.360 nan 0.000 0.458 70 M N 0.353 119.903 119.600 -0.084 0.000 2.492 70 M HA -0.057 3.922 4.480 -0.834 0.000 0.262 70 M C 2.107 178.291 176.300 -0.193 0.000 1.090 70 M CA 0.335 55.543 55.300 -0.152 0.000 1.110 70 M CB 0.184 32.645 32.600 -0.233 0.000 1.407 70 M HN 0.153 nan 8.290 nan 0.000 0.470 71 L N 0.896 121.992 121.223 -0.213 0.000 2.049 71 L HA -0.085 3.754 4.340 -0.834 0.000 0.203 71 L C 2.080 178.947 176.870 -0.004 0.000 1.074 71 L CA 1.909 56.663 54.840 -0.142 0.000 0.749 71 L CB -0.680 41.349 42.059 -0.049 0.000 0.907 71 L HN 0.240 nan 8.230 nan 0.000 0.439 72 I N 0.595 121.196 120.570 0.052 0.000 2.194 72 I HA -0.382 3.287 4.170 -0.834 0.000 0.246 72 I C 2.643 178.785 176.117 0.042 0.000 1.093 72 I CA 1.717 63.056 61.300 0.065 0.000 1.355 72 I CB -0.427 37.617 38.000 0.073 0.000 1.046 72 I HN 0.316 nan 8.210 nan 0.000 0.413 73 K N 0.807 121.220 120.400 0.021 0.000 2.074 73 K HA -0.268 3.552 4.320 -0.834 0.000 0.209 73 K C 2.066 178.676 176.600 0.018 0.000 1.048 73 K CA 1.764 58.061 56.287 0.017 0.000 0.926 73 K CB 0.013 32.517 32.500 0.006 0.000 0.713 73 K HN 0.095 nan 8.250 nan 0.000 0.444 74 E N 0.802 121.009 120.200 0.012 0.000 2.107 74 E HA -0.073 3.776 4.350 -0.834 0.000 0.191 74 E C 1.807 178.405 176.600 -0.004 0.000 0.982 74 E CA 0.887 57.288 56.400 0.002 0.000 0.809 74 E CB -0.119 29.600 29.700 0.032 0.000 0.756 74 E HN 0.391 nan 8.360 nan 0.000 0.459 75 I N 0.156 120.747 120.570 0.036 0.000 2.423 75 I HA -0.225 3.444 4.170 -0.834 0.000 0.254 75 I C 0.737 176.917 176.117 0.106 0.000 1.151 75 I CA 0.190 61.564 61.300 0.124 0.000 1.421 75 I CB -0.114 37.975 38.000 0.149 0.000 1.079 75 I HN 0.063 nan 8.210 nan 0.000 0.431 76 L N 0.000 121.257 121.223 0.056 0.000 2.949 76 L HA 0.000 3.839 4.340 -0.834 0.000 0.249 76 L CA 0.000 54.865 54.840 0.041 0.000 0.813 76 L CB 0.000 42.077 42.059 0.031 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502