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 3g5g_1_J DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILKHD 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 0.000 176.638 176.600 0.064 0.000 0.000 2 E CA 0.000 56.428 56.400 0.047 0.000 0.000 2 E CB 0.000 29.730 29.700 0.050 0.000 0.000 3 S N 0.316 116.054 115.700 0.063 0.000 2.429 3 S HA 0.530 5.000 4.470 0.001 0.000 0.302 3 S C 0.720 175.383 174.600 0.104 0.000 1.115 3 S CA -0.001 58.252 58.200 0.088 0.000 1.095 3 S CB -0.015 63.224 63.200 0.065 0.000 0.987 3 S HN 1.249 nan 8.310 nan 0.000 0.474 4 F N 5.426 125.385 119.950 0.016 0.000 2.069 4 F HA -0.091 4.437 4.527 0.001 0.000 0.298 4 F C 1.614 177.426 175.800 0.020 0.000 1.113 4 F CA 1.818 59.825 58.000 0.011 0.000 1.214 4 F CB -0.251 38.752 39.000 0.006 0.000 0.978 4 F HN 0.649 nan 8.300 nan 0.000 0.474 5 L N 0.414 121.663 121.223 0.043 0.000 2.046 5 L HA -0.180 4.160 4.340 0.001 0.000 0.208 5 L C 2.240 179.067 176.870 -0.071 0.000 1.077 5 L CA 1.592 56.406 54.840 -0.042 0.000 0.747 5 L CB -1.064 41.062 42.059 0.112 0.000 0.896 5 L HN 0.368 nan 8.230 nan 0.000 0.432 6 L N -0.863 120.351 121.223 -0.016 0.000 2.042 6 L HA -0.255 4.085 4.340 0.001 0.000 0.210 6 L C 2.675 179.524 176.870 -0.036 0.000 1.076 6 L CA 1.953 56.790 54.840 -0.004 0.000 0.749 6 L CB -0.416 41.650 42.059 0.012 0.000 0.893 6 L HN 0.649 nan 8.230 nan 0.000 0.432 7 S N -0.907 114.740 115.700 -0.088 0.000 2.402 7 S HA -0.163 4.307 4.470 0.001 0.000 0.229 7 S C 1.945 176.483 174.600 -0.104 0.000 1.021 7 S CA 0.567 58.716 58.200 -0.086 0.000 0.974 7 S CB -0.167 62.971 63.200 -0.103 0.000 0.800 7 S HN 0.324 nan 8.310 nan 0.000 0.484 8 K N 1.270 121.524 120.400 -0.242 0.000 2.026 8 K HA 0.097 4.417 4.320 0.001 0.000 0.208 8 K C 2.282 178.874 176.600 -0.015 0.000 1.048 8 K CA 1.184 57.352 56.287 -0.199 0.000 0.929 8 K CB -1.286 31.012 32.500 -0.336 0.000 0.713 8 K HN 0.384 nan 8.250 nan 0.000 0.439 9 V N 2.055 121.977 119.914 0.013 0.000 2.295 9 V HA -0.240 3.881 4.120 0.001 0.000 0.246 9 V C 2.638 178.811 176.094 0.132 0.000 1.049 9 V CA 2.271 64.641 62.300 0.118 0.000 1.024 9 V CB -0.692 31.227 31.823 0.159 0.000 0.648 9 V HN 0.457 nan 8.190 nan 0.000 0.447 10 S N -0.462 115.286 115.700 0.081 0.000 2.406 10 S HA -0.189 4.282 4.470 0.001 0.000 0.228 10 S C 1.976 176.614 174.600 0.063 0.000 1.020 10 S CA 1.305 59.538 58.200 0.055 0.000 0.965 10 S CB -0.720 62.488 63.200 0.013 0.000 0.798 10 S HN 0.518 nan 8.310 nan 0.000 0.488 11 F N 2.554 122.468 119.950 -0.060 0.000 2.095 11 F HA -0.077 4.450 4.527 0.001 0.000 0.298 11 F C 2.209 177.964 175.800 -0.075 0.000 1.104 11 F CA 1.751 59.709 58.000 -0.070 0.000 1.232 11 F CB -0.450 38.494 39.000 -0.094 0.000 0.987 11 F HN 0.091 nan 8.300 nan 0.000 0.475 12 V N 0.631 120.600 119.914 0.093 0.000 2.515 12 V HA -0.292 3.828 4.120 0.001 0.000 0.250 12 V C 2.353 178.404 176.094 -0.071 0.000 1.058 12 V CA 1.879 64.127 62.300 -0.087 0.000 1.064 12 V CB -0.589 31.040 31.823 -0.323 0.000 0.675 12 V HN 0.379 nan 8.190 nan 0.000 0.461 13 I N -0.169 120.436 120.570 0.060 0.000 2.179 13 I HA -0.284 3.886 4.170 0.001 0.000 0.242 13 I C 2.599 178.694 176.117 -0.037 0.000 1.088 13 I CA 1.834 63.191 61.300 0.095 0.000 1.357 13 I CB -0.385 37.664 38.000 0.081 0.000 1.051 13 I HN 0.243 nan 8.210 nan 0.000 0.409 14 K N 1.210 121.535 120.400 -0.125 0.000 2.057 14 K HA -0.250 4.071 4.320 0.001 0.000 0.207 14 K C 2.239 178.705 176.600 -0.224 0.000 1.049 14 K CA 1.525 57.703 56.287 -0.180 0.000 0.931 14 K CB -0.024 32.330 32.500 -0.243 0.000 0.714 14 K HN 0.129 nan 8.250 nan 0.000 0.440 15 K N 0.745 120.948 120.400 -0.327 0.000 2.026 15 K HA -0.126 4.195 4.320 0.001 0.000 0.208 15 K C 2.022 178.532 176.600 -0.150 0.000 1.048 15 K CA 1.511 57.618 56.287 -0.300 0.000 0.929 15 K CB -0.082 32.208 32.500 -0.351 0.000 0.713 15 K HN 0.130 nan 8.250 nan 0.000 0.439 16 I N 0.550 121.060 120.570 -0.100 0.000 2.252 16 I HA -0.233 3.938 4.170 0.001 0.000 0.245 16 I C 2.707 178.804 176.117 -0.034 0.000 1.102 16 I CA 0.895 62.170 61.300 -0.042 0.000 1.385 16 I CB -0.300 37.707 38.000 0.013 0.000 1.064 16 I HN 0.232 nan 8.210 nan 0.000 0.414 17 R N 1.555 122.032 120.500 -0.039 0.000 2.094 17 R HA -0.211 4.129 4.340 0.001 0.000 0.239 17 R C 2.305 178.580 176.300 -0.041 0.000 1.137 17 R CA 1.823 57.903 56.100 -0.033 0.000 0.943 17 R CB -0.337 29.939 30.300 -0.039 0.000 0.850 17 R HN 0.310 nan 8.270 nan 0.000 0.433 18 L N 0.150 121.334 121.223 -0.065 0.000 2.093 18 L HA -0.128 4.212 4.340 0.001 0.000 0.208 18 L C 2.443 179.285 176.870 -0.046 0.000 1.085 18 L CA 1.486 56.290 54.840 -0.060 0.000 0.755 18 L CB -0.459 41.551 42.059 -0.082 0.000 0.904 18 L HN 0.329 nan 8.230 nan 0.000 0.435 19 E N 0.106 120.277 120.200 -0.049 0.000 2.110 19 E HA -0.187 4.163 4.350 0.001 0.000 0.193 19 E C 1.794 178.381 176.600 -0.022 0.000 0.988 19 E CA 0.872 57.252 56.400 -0.034 0.000 0.804 19 E CB 0.153 29.833 29.700 -0.034 0.000 0.745 19 E HN 0.233 nan 8.360 nan 0.000 0.458 20 K N -0.506 119.883 120.400 -0.018 0.000 2.525 20 K HA 0.017 4.337 4.320 0.001 0.000 0.192 20 K C 1.040 177.635 176.600 -0.009 0.000 1.029 20 K CA 0.781 57.063 56.287 -0.009 0.000 1.029 20 K CB 0.255 32.754 32.500 -0.002 0.000 0.814 20 K HN 0.291 nan 8.250 nan 0.000 0.503 21 G N 1.849 110.640 108.800 -0.015 0.000 2.198 21 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 21 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 21 G C 0.007 174.901 174.900 -0.011 0.000 1.025 21 G CA 0.423 45.515 45.100 -0.014 0.000 0.769 21 G HN 0.267 nan 8.290 nan 0.000 0.507 22 M N 1.251 120.845 119.600 -0.010 0.000 2.363 22 M HA 0.483 4.963 4.480 0.001 0.000 0.343 22 M C 1.118 177.413 176.300 -0.009 0.000 1.165 22 M CA -0.198 55.100 55.300 -0.003 0.000 1.046 22 M CB 1.529 34.134 32.600 0.008 0.000 1.648 22 M HN 0.364 nan 8.290 nan 0.000 0.452 23 T N -1.215 113.337 114.554 -0.005 0.000 2.788 23 T HA 0.200 4.550 4.350 0.001 0.000 0.280 23 T C 0.804 175.505 174.700 0.002 0.000 0.984 23 T CA -0.560 61.536 62.100 -0.007 0.000 0.972 23 T CB 0.854 69.718 68.868 -0.007 0.000 1.039 23 T HN 0.742 nan 8.240 nan 0.000 0.530 24 Q N 0.061 119.861 119.800 -0.001 0.000 2.124 24 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 24 Q C 2.204 178.220 176.000 0.028 0.000 0.977 24 Q CA 1.839 57.647 55.803 0.007 0.000 0.850 24 Q CB -0.215 28.523 28.738 -0.000 0.000 0.901 24 Q HN 0.762 nan 8.270 nan 0.000 0.429 25 E N 0.927 121.143 120.200 0.027 0.000 2.077 25 E HA -0.182 4.169 4.350 0.001 0.000 0.193 25 E C 1.616 178.260 176.600 0.073 0.000 0.989 25 E CA 1.322 57.748 56.400 0.043 0.000 0.800 25 E CB -0.117 29.594 29.700 0.019 0.000 0.746 25 E HN 0.294 nan 8.360 nan 0.000 0.452 26 D N 0.090 120.523 120.400 0.054 0.000 2.104 26 D HA -0.154 4.486 4.640 0.001 0.000 0.194 26 D C 1.894 178.268 176.300 0.123 0.000 0.994 26 D CA 0.747 54.798 54.000 0.086 0.000 0.830 26 D CB -0.269 40.558 40.800 0.044 0.000 0.959 26 D HN 0.075 nan 8.370 nan 0.000 0.452 27 L N 0.970 122.236 121.223 0.071 0.000 2.056 27 L HA -0.025 4.315 4.340 0.001 0.000 0.207 27 L C 2.185 179.091 176.870 0.060 0.000 1.078 27 L CA 1.553 56.424 54.840 0.053 0.000 0.749 27 L CB -1.004 41.070 42.059 0.025 0.000 0.901 27 L HN -0.032 nan 8.230 nan 0.000 0.433 28 A N -1.145 121.720 122.820 0.076 0.000 1.892 28 A HA -0.341 3.979 4.320 0.001 0.000 0.218 28 A C 2.360 179.993 177.584 0.082 0.000 1.188 28 A CA 2.126 54.211 52.037 0.080 0.000 0.631 28 A CB -1.347 17.705 19.000 0.087 0.000 0.822 28 A HN 0.642 nan 8.150 nan 0.000 0.447 29 Y N 0.359 120.663 120.300 0.006 0.000 2.128 29 Y HA -0.200 4.350 4.550 0.001 0.000 0.284 29 Y C 2.105 178.004 175.900 -0.001 0.000 1.154 29 Y CA 2.290 60.391 58.100 0.001 0.000 1.149 29 Y CB -0.014 38.446 38.460 -0.001 0.000 0.976 29 Y HN 0.098 nan 8.280 nan 0.000 0.505 30 K N -0.021 120.333 120.400 -0.078 0.000 2.288 30 K HA -0.008 4.312 4.320 0.001 0.000 0.201 30 K C 1.976 178.488 176.600 -0.147 0.000 1.048 30 K CA 1.162 57.355 56.287 -0.158 0.000 0.956 30 K CB -0.179 32.324 32.500 0.005 0.000 0.746 30 K HN 0.286 nan 8.250 nan 0.000 0.461 31 S N 0.630 116.275 115.700 -0.092 0.000 2.517 31 S HA 0.049 4.519 4.470 0.001 0.000 0.214 31 S C 0.162 174.715 174.600 -0.078 0.000 0.991 31 S CA -0.219 57.943 58.200 -0.065 0.000 0.906 31 S CB 0.062 63.253 63.200 -0.014 0.000 0.789 31 S HN 0.280 nan 8.310 nan 0.000 0.513 32 N N 0.879 119.513 118.700 -0.109 0.000 2.747 32 N HA -0.129 4.611 4.740 0.001 0.000 0.249 32 N C -0.739 174.739 175.510 -0.053 0.000 1.107 32 N CA 0.544 53.539 53.050 -0.091 0.000 0.707 32 N CB -1.487 36.944 38.487 -0.093 0.000 1.054 32 N HN 0.389 nan 8.380 nan 0.000 0.555 33 L N -0.363 120.850 121.223 -0.018 0.000 2.304 33 L HA 0.430 4.770 4.340 0.001 0.000 0.268 33 L C 0.813 177.707 176.870 0.040 0.000 1.010 33 L CA -0.795 54.050 54.840 0.007 0.000 0.813 33 L CB 1.178 43.288 42.059 0.086 0.000 1.315 33 L HN -0.088 nan 8.230 nan 0.000 0.445 34 D N -0.054 120.377 120.400 0.052 0.000 2.345 34 D HA 0.092 4.732 4.640 0.001 0.000 0.247 34 D C 0.726 177.093 176.300 0.112 0.000 1.108 34 D CA -0.195 53.848 54.000 0.072 0.000 0.894 34 D CB 1.587 42.423 40.800 0.060 0.000 1.203 34 D HN 0.365 nan 8.370 nan 0.000 0.430 35 R N 0.295 120.844 120.500 0.081 0.000 2.091 35 R HA -0.148 4.192 4.340 0.001 0.000 0.238 35 R C 2.263 178.605 176.300 0.070 0.000 1.136 35 R CA 2.037 58.179 56.100 0.069 0.000 0.959 35 R CB -0.931 29.399 30.300 0.049 0.000 0.856 35 R HN 0.584 nan 8.270 nan 0.000 0.437 36 T N -2.095 112.505 114.554 0.077 0.000 2.833 36 T HA -0.210 4.140 4.350 0.001 0.000 0.269 36 T C 1.806 176.566 174.700 0.100 0.000 1.054 36 T CA 1.174 63.317 62.100 0.073 0.000 1.135 36 T CB -0.525 68.385 68.868 0.070 0.000 0.869 36 T HN 0.276 nan 8.240 nan 0.000 0.466 37 Y N 1.821 122.123 120.300 0.003 0.000 2.200 37 Y HA 0.045 4.595 4.550 0.001 0.000 0.290 37 Y C 2.155 178.055 175.900 0.001 0.000 1.137 37 Y CA 0.648 58.749 58.100 0.001 0.000 1.163 37 Y CB -0.331 38.128 38.460 -0.002 0.000 0.988 37 Y HN 0.093 nan 8.280 nan 0.000 0.518 38 I N -0.851 119.729 120.570 0.016 0.000 2.142 38 I HA -0.301 3.869 4.170 0.001 0.000 0.240 38 I C 2.693 178.758 176.117 -0.086 0.000 1.078 38 I CA 1.782 63.045 61.300 -0.061 0.000 1.343 38 I CB -1.698 36.311 38.000 0.014 0.000 1.046 38 I HN 0.237 nan 8.210 nan 0.000 0.405 39 S N 0.869 116.546 115.700 -0.038 0.000 2.372 39 S HA -0.204 4.266 4.470 0.001 0.000 0.227 39 S C 2.148 176.711 174.600 -0.060 0.000 1.044 39 S CA 1.993 60.171 58.200 -0.035 0.000 1.050 39 S CB -0.715 62.480 63.200 -0.008 0.000 0.901 39 S HN 0.578 nan 8.310 nan 0.000 0.447 40 G N 0.867 109.618 108.800 -0.082 0.000 2.418 40 G HA2 -0.110 3.850 3.960 0.001 0.000 0.217 40 G HA3 -0.110 3.850 3.960 0.001 0.000 0.217 40 G C 1.428 176.242 174.900 -0.143 0.000 1.158 40 G CA 0.876 45.919 45.100 -0.095 0.000 0.771 40 G HN 0.571 nan 8.290 nan 0.000 0.545 41 I N 0.505 120.930 120.570 -0.242 0.000 2.226 41 I HA -0.141 4.030 4.170 0.001 0.000 0.245 41 I C 2.667 178.715 176.117 -0.115 0.000 1.100 41 I CA 1.180 62.344 61.300 -0.226 0.000 1.374 41 I CB -0.138 37.669 38.000 -0.322 0.000 1.057 41 I HN 0.234 nan 8.210 nan 0.000 0.413 42 E N 0.103 120.248 120.200 -0.092 0.000 2.347 42 E HA -0.137 4.213 4.350 0.001 0.000 0.196 42 E C 2.047 178.626 176.600 -0.034 0.000 1.008 42 E CA 0.444 56.811 56.400 -0.055 0.000 0.852 42 E CB 0.054 29.720 29.700 -0.056 0.000 0.783 42 E HN 0.402 nan 8.360 nan 0.000 0.505 43 R N 0.257 120.733 120.500 -0.040 0.000 2.280 43 R HA 0.098 4.439 4.340 0.001 0.000 0.195 43 R C 0.330 176.619 176.300 -0.018 0.000 0.935 43 R CA 0.103 56.190 56.100 -0.022 0.000 1.033 43 R CB 0.250 30.537 30.300 -0.022 0.000 0.964 43 R HN 0.145 nan 8.270 nan 0.000 0.489 44 N N 0.178 118.860 118.700 -0.031 0.000 2.818 44 N HA -0.129 4.612 4.740 0.001 0.000 0.250 44 N C -0.077 175.423 175.510 -0.017 0.000 1.108 44 N CA 0.819 53.856 53.050 -0.022 0.000 0.745 44 N CB -0.935 37.550 38.487 -0.005 0.000 1.104 44 N HN 0.282 nan 8.380 nan 0.000 0.557 45 S N -1.381 114.303 115.700 -0.027 0.000 2.629 45 S HA 0.279 4.749 4.470 0.001 0.000 0.236 45 S C 0.301 174.896 174.600 -0.008 0.000 1.010 45 S CA -0.489 57.705 58.200 -0.010 0.000 0.981 45 S CB 0.894 64.091 63.200 -0.005 0.000 0.919 45 S HN 0.156 nan 8.310 nan 0.000 0.514 46 R N 1.414 121.894 120.500 -0.032 0.000 2.807 46 R HA 0.511 4.851 4.340 0.001 0.000 0.276 46 R C -1.002 175.295 176.300 -0.005 0.000 0.979 46 R CA -0.680 55.415 56.100 -0.009 0.000 0.928 46 R CB 0.638 30.896 30.300 -0.070 0.000 1.191 46 R HN 0.135 nan 8.270 nan 0.000 0.471 47 N N 0.986 119.716 118.700 0.050 0.000 2.493 47 N HA 0.328 5.069 4.740 0.001 0.000 0.275 47 N C -1.008 174.558 175.510 0.094 0.000 1.186 47 N CA -0.423 52.660 53.050 0.056 0.000 0.978 47 N CB 0.908 39.432 38.487 0.062 0.000 1.184 47 N HN 0.362 nan 8.380 nan 0.000 0.487 48 L N 0.872 122.144 121.223 0.081 0.000 2.409 48 L HA 0.459 4.800 4.340 0.001 0.000 0.272 48 L C 0.113 177.044 176.870 0.101 0.000 0.980 48 L CA -0.487 54.422 54.840 0.114 0.000 0.826 48 L CB 1.370 43.455 42.059 0.044 0.000 1.268 48 L HN 0.668 nan 8.230 nan 0.000 0.407 49 T N 1.630 116.252 114.554 0.112 0.000 2.849 49 T HA 0.300 4.651 4.350 0.001 0.000 0.284 49 T C 1.502 176.238 174.700 0.060 0.000 1.004 49 T CA -0.701 61.442 62.100 0.072 0.000 1.021 49 T CB 0.684 69.584 68.868 0.053 0.000 1.013 49 T HN 0.476 nan 8.240 nan 0.000 0.527 50 I N 0.869 121.469 120.570 0.051 0.000 2.208 50 I HA -0.123 4.048 4.170 0.001 0.000 0.245 50 I C 2.456 178.588 176.117 0.024 0.000 1.097 50 I CA 1.585 62.914 61.300 0.048 0.000 1.363 50 I CB -1.237 36.794 38.000 0.052 0.000 1.051 50 I HN 0.795 nan 8.210 nan 0.000 0.413 51 K N 0.403 120.814 120.400 0.018 0.000 2.097 51 K HA -0.112 4.209 4.320 0.001 0.000 0.206 51 K C 2.319 178.918 176.600 -0.002 0.000 1.049 51 K CA 1.535 57.824 56.287 0.003 0.000 0.933 51 K CB -0.098 32.399 32.500 -0.004 0.000 0.717 51 K HN 0.178 nan 8.250 nan 0.000 0.442 52 S N 1.445 117.158 115.700 0.022 0.000 2.368 52 S HA -0.060 4.411 4.470 0.001 0.000 0.224 52 S C 1.787 176.399 174.600 0.020 0.000 1.029 52 S CA 0.660 58.889 58.200 0.049 0.000 0.988 52 S CB -0.140 63.154 63.200 0.156 0.000 0.838 52 S HN 0.257 nan 8.310 nan 0.000 0.462 53 L N 1.364 122.581 121.223 -0.011 0.000 2.042 53 L HA -0.177 4.164 4.340 0.001 0.000 0.210 53 L C 2.587 179.357 176.870 -0.167 0.000 1.076 53 L CA 1.742 56.517 54.840 -0.109 0.000 0.749 53 L CB -0.396 41.594 42.059 -0.114 0.000 0.893 53 L HN 0.417 nan 8.230 nan 0.000 0.432 54 E N -0.139 120.001 120.200 -0.101 0.000 2.077 54 E HA -0.243 4.107 4.350 0.001 0.000 0.193 54 E C 2.364 178.910 176.600 -0.090 0.000 0.989 54 E CA 1.033 57.375 56.400 -0.098 0.000 0.800 54 E CB -0.037 29.638 29.700 -0.043 0.000 0.746 54 E HN 0.518 nan 8.360 nan 0.000 0.452 55 L N 0.533 121.718 121.223 -0.063 0.000 2.042 55 L HA -0.215 4.125 4.340 0.001 0.000 0.210 55 L C 2.503 179.335 176.870 -0.063 0.000 1.076 55 L CA 1.016 55.823 54.840 -0.054 0.000 0.749 55 L CB -0.372 41.666 42.059 -0.035 0.000 0.893 55 L HN 0.267 nan 8.230 nan 0.000 0.432 56 I N -0.684 119.843 120.570 -0.073 0.000 2.226 56 I HA -0.326 3.844 4.170 0.001 0.000 0.245 56 I C 2.589 178.633 176.117 -0.122 0.000 1.100 56 I CA 1.470 62.721 61.300 -0.081 0.000 1.374 56 I CB -0.173 37.779 38.000 -0.080 0.000 1.057 56 I HN 0.262 nan 8.210 nan 0.000 0.413 57 M N 0.039 119.516 119.600 -0.205 0.000 2.159 57 M HA -0.216 4.265 4.480 0.001 0.000 0.263 57 M C 2.366 178.603 176.300 -0.106 0.000 1.063 57 M CA 1.539 56.712 55.300 -0.212 0.000 1.110 57 M CB -0.384 32.017 32.600 -0.332 0.000 1.374 57 M HN 0.113 nan 8.290 nan 0.000 0.411 58 K N 0.523 120.869 120.400 -0.089 0.000 2.057 58 K HA -0.125 4.195 4.320 0.001 0.000 0.207 58 K C 1.955 178.527 176.600 -0.047 0.000 1.049 58 K CA 1.668 57.920 56.287 -0.058 0.000 0.931 58 K CB -0.355 32.112 32.500 -0.056 0.000 0.714 58 K HN 0.408 nan 8.250 nan 0.000 0.440 59 G N 1.302 110.071 108.800 -0.050 0.000 2.422 59 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 59 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 59 G C 1.497 176.387 174.900 -0.016 0.000 1.146 59 G CA 0.455 45.535 45.100 -0.035 0.000 0.769 59 G HN 0.251 nan 8.290 nan 0.000 0.547 60 L N -0.281 120.929 121.223 -0.021 0.000 2.478 60 L HA 0.159 4.499 4.340 0.001 0.000 0.223 60 L C 0.786 177.656 176.870 -0.001 0.000 1.140 60 L CA 0.208 55.045 54.840 -0.005 0.000 0.842 60 L CB -0.268 41.793 42.059 0.004 0.000 0.953 60 L HN 0.283 nan 8.230 nan 0.000 0.452 61 E N -0.107 120.087 120.200 -0.010 0.000 2.271 61 E HA -0.205 4.146 4.350 0.001 0.000 0.223 61 E C -0.479 176.123 176.600 0.005 0.000 1.223 61 E CA 0.131 56.529 56.400 -0.004 0.000 0.704 61 E CB -1.179 28.522 29.700 0.002 0.000 1.194 61 E HN 0.171 nan 8.360 nan 0.000 0.375 62 V N 0.997 120.914 119.914 0.004 0.000 2.769 62 V HA 0.523 4.643 4.120 0.001 0.000 0.312 62 V C 0.126 176.232 176.094 0.020 0.000 1.061 62 V CA 0.125 62.440 62.300 0.026 0.000 0.931 62 V CB 2.189 34.051 31.823 0.065 0.000 1.010 62 V HN 0.373 nan 8.190 nan 0.000 0.433 63 S N 3.587 119.310 115.700 0.039 0.000 2.592 63 S HA 0.227 4.697 4.470 0.001 0.000 0.271 63 S C 0.719 175.362 174.600 0.073 0.000 1.326 63 S CA -0.222 58.006 58.200 0.047 0.000 1.024 63 S CB 1.132 64.365 63.200 0.054 0.000 0.921 63 S HN 0.769 nan 8.310 nan 0.000 0.527 64 D N 1.571 122.025 120.400 0.090 0.000 2.106 64 D HA -0.130 4.511 4.640 0.001 0.000 0.191 64 D C 2.106 178.594 176.300 0.313 0.000 0.997 64 D CA 1.330 55.438 54.000 0.179 0.000 0.834 64 D CB -0.727 40.224 40.800 0.251 0.000 0.956 64 D HN 0.394 nan 8.370 nan 0.000 0.448 65 V N 1.338 121.400 119.914 0.245 0.000 2.233 65 V HA -0.233 3.887 4.120 0.001 0.000 0.247 65 V C 2.731 178.935 176.094 0.184 0.000 1.050 65 V CA 1.931 64.369 62.300 0.229 0.000 1.010 65 V CB -0.856 31.049 31.823 0.137 0.000 0.637 65 V HN 0.168 nan 8.190 nan 0.000 0.444 66 V N -0.526 119.461 119.914 0.121 0.000 2.392 66 V HA -0.297 3.823 4.120 0.001 0.000 0.249 66 V C 2.193 178.318 176.094 0.052 0.000 1.059 66 V CA 2.538 64.883 62.300 0.076 0.000 1.051 66 V CB -0.750 31.101 31.823 0.048 0.000 0.658 66 V HN 0.477 nan 8.190 nan 0.000 0.455 67 F N 0.893 120.784 119.950 -0.099 0.000 2.069 67 F HA -0.152 4.376 4.527 0.001 0.000 0.298 67 F C 1.916 177.581 175.800 -0.226 0.000 1.113 67 F CA 2.573 60.430 58.000 -0.240 0.000 1.214 67 F CB -0.439 38.290 39.000 -0.451 0.000 0.978 67 F HN 0.267 nan 8.300 nan 0.000 0.474 68 F N 0.445 120.502 119.950 0.178 0.000 2.325 68 F HA -0.033 4.494 4.527 0.001 0.000 0.299 68 F C 2.372 178.167 175.800 -0.007 0.000 1.090 68 F CA 1.177 59.230 58.000 0.088 0.000 1.392 68 F CB -0.920 38.168 39.000 0.148 0.000 1.053 68 F HN 0.029 nan 8.300 nan 0.000 0.521 69 E N -0.027 120.263 120.200 0.150 0.000 2.106 69 E HA -0.200 4.150 4.350 0.001 0.000 0.192 69 E C 2.249 178.847 176.600 -0.004 0.000 0.984 69 E CA 1.139 57.582 56.400 0.071 0.000 0.806 69 E CB -0.111 29.625 29.700 0.060 0.000 0.750 69 E HN 0.344 nan 8.360 nan 0.000 0.458 70 M N 0.164 119.710 119.600 -0.090 0.000 2.175 70 M HA -0.144 4.337 4.480 0.001 0.000 0.264 70 M C 2.332 178.533 176.300 -0.165 0.000 1.063 70 M CA 0.972 56.183 55.300 -0.149 0.000 1.119 70 M CB -0.107 32.350 32.600 -0.238 0.000 1.377 70 M HN 0.240 nan 8.290 nan 0.000 0.415 71 L N 0.488 121.574 121.223 -0.228 0.000 2.017 71 L HA -0.245 4.096 4.340 0.001 0.000 0.208 71 L C 2.290 179.146 176.870 -0.023 0.000 1.073 71 L CA 1.590 56.345 54.840 -0.141 0.000 0.745 71 L CB -0.272 41.761 42.059 -0.042 0.000 0.894 71 L HN 0.286 nan 8.230 nan 0.000 0.432 72 I N -0.135 120.451 120.570 0.027 0.000 2.163 72 I HA -0.381 3.790 4.170 0.001 0.000 0.243 72 I C 2.552 178.681 176.117 0.020 0.000 1.085 72 I CA 1.431 62.757 61.300 0.043 0.000 1.347 72 I CB -0.298 37.737 38.000 0.057 0.000 1.044 72 I HN 0.206 nan 8.210 nan 0.000 0.408 73 K N 0.494 120.894 120.400 0.001 0.000 2.074 73 K HA -0.276 4.045 4.320 0.001 0.000 0.209 73 K C 2.084 178.671 176.600 -0.023 0.000 1.048 73 K CA 1.752 58.035 56.287 -0.007 0.000 0.926 73 K CB -0.038 32.453 32.500 -0.014 0.000 0.713 73 K HN 0.087 nan 8.250 nan 0.000 0.444 74 E N 0.546 120.721 120.200 -0.041 0.000 2.072 74 E HA -0.076 4.274 4.350 0.001 0.000 0.190 74 E C 1.659 178.209 176.600 -0.083 0.000 0.982 74 E CA 1.097 57.444 56.400 -0.088 0.000 0.803 74 E CB -0.035 29.607 29.700 -0.096 0.000 0.755 74 E HN 0.307 nan 8.360 nan 0.000 0.453 75 I N -0.122 120.436 120.570 -0.021 0.000 2.493 75 I HA -0.208 3.962 4.170 0.001 0.000 0.254 75 I C 1.462 177.644 176.117 0.109 0.000 1.160 75 I CA 0.322 61.663 61.300 0.068 0.000 1.445 75 I CB -0.004 38.067 38.000 0.118 0.000 1.086 75 I HN 0.161 nan 8.210 nan 0.000 0.433 76 L N 0.657 121.920 121.223 0.066 0.000 2.313 76 L HA 0.004 4.344 4.340 0.001 0.000 0.214 76 L C 1.314 178.244 176.870 0.100 0.000 1.119 76 L CA 1.017 55.909 54.840 0.087 0.000 0.809 76 L CB -0.924 41.173 42.059 0.063 0.000 0.933 76 L HN 0.136 nan 8.230 nan 0.000 0.449 77 K N 0.611 121.020 120.400 0.015 0.000 2.448 77 K HA 0.103 4.424 4.320 0.001 0.000 0.278 77 K C -0.560 176.037 176.600 -0.005 0.000 1.009 77 K CA 0.066 56.311 56.287 -0.071 0.000 0.995 77 K CB 0.304 32.732 32.500 -0.121 0.000 0.917 77 K HN 0.372 nan 8.250 nan 0.000 0.481 78 H N 0.561 119.618 119.070 -0.020 0.000 2.985 78 H HA 0.510 5.067 4.556 0.001 0.000 0.360 78 H C -1.063 174.256 175.328 -0.015 0.000 1.221 78 H CA -0.647 55.393 56.048 -0.013 0.000 1.121 78 H CB 1.113 30.872 29.762 -0.006 0.000 1.854 78 H HN 0.810 nan 8.280 nan 0.000 0.551 79 D N 0.000 120.511 120.400 0.186 0.000 6.856 79 D HA 0.000 4.640 4.640 0.001 0.000 0.175 79 D CA 0.000 54.057 54.000 0.096 0.000 0.868 79 D CB 0.000 40.865 40.800 0.108 0.000 0.688 79 D HN 0.000 nan 8.370 nan 0.000 0.683