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_A DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILK 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 0.000 176.640 176.600 0.067 0.000 0.000 2 E CA 0.000 56.427 56.400 0.046 0.000 0.000 2 E CB 0.000 29.725 29.700 0.042 0.000 0.000 3 S N 3.394 119.133 115.700 0.065 0.000 2.474 3 S HA 0.217 4.686 4.470 -0.003 0.000 0.276 3 S C 0.986 175.651 174.600 0.109 0.000 1.227 3 S CA -0.417 57.836 58.200 0.088 0.000 1.050 3 S CB 0.009 63.247 63.200 0.064 0.000 0.939 3 S HN 0.538 nan 8.310 nan 0.000 0.490 4 F N 5.581 125.538 119.950 0.012 0.000 2.051 4 F HA -0.087 4.439 4.527 -0.002 0.000 0.296 4 F C 1.799 177.608 175.800 0.015 0.000 1.122 4 F CA 1.683 59.687 58.000 0.006 0.000 1.201 4 F CB -0.212 38.787 39.000 -0.001 0.000 0.978 4 F HN 0.654 nan 8.300 nan 0.000 0.472 5 L N 0.101 121.327 121.223 0.005 0.000 2.042 5 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 5 L C 2.436 179.241 176.870 -0.109 0.000 1.076 5 L CA 1.531 56.316 54.840 -0.092 0.000 0.749 5 L CB -0.640 41.468 42.059 0.082 0.000 0.893 5 L HN 0.389 nan 8.230 nan 0.000 0.432 6 L N -0.068 121.132 121.223 -0.037 0.000 2.046 6 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 6 L C 2.852 179.692 176.870 -0.049 0.000 1.077 6 L CA 2.304 57.134 54.840 -0.017 0.000 0.747 6 L CB -0.705 41.359 42.059 0.008 0.000 0.896 6 L HN 0.468 nan 8.230 nan 0.000 0.432 7 S N -1.592 114.047 115.700 -0.101 0.000 2.402 7 S HA -0.147 4.322 4.470 -0.003 0.000 0.229 7 S C 2.000 176.532 174.600 -0.114 0.000 1.021 7 S CA 0.607 58.752 58.200 -0.091 0.000 0.974 7 S CB -0.417 62.725 63.200 -0.095 0.000 0.800 7 S HN 0.373 nan 8.310 nan 0.000 0.484 8 K N 1.322 121.557 120.400 -0.276 0.000 2.057 8 K HA 0.116 4.434 4.320 -0.003 0.000 0.206 8 K C 2.281 178.854 176.600 -0.045 0.000 1.050 8 K CA 1.119 57.260 56.287 -0.243 0.000 0.935 8 K CB -1.275 30.974 32.500 -0.418 0.000 0.715 8 K HN 0.378 nan 8.250 nan 0.000 0.439 9 V N 2.036 121.944 119.914 -0.011 0.000 2.295 9 V HA -0.250 3.869 4.120 -0.003 0.000 0.246 9 V C 2.615 178.783 176.094 0.124 0.000 1.049 9 V CA 2.320 64.683 62.300 0.105 0.000 1.024 9 V CB -0.744 31.164 31.823 0.142 0.000 0.648 9 V HN 0.457 nan 8.190 nan 0.000 0.447 10 S N -0.467 115.276 115.700 0.072 0.000 2.423 10 S HA -0.203 4.265 4.470 -0.003 0.000 0.231 10 S C 1.969 176.602 174.600 0.055 0.000 1.014 10 S CA 1.413 59.642 58.200 0.049 0.000 0.965 10 S CB -0.750 62.453 63.200 0.006 0.000 0.785 10 S HN 0.524 nan 8.310 nan 0.000 0.495 11 F N 2.324 122.236 119.950 -0.064 0.000 2.095 11 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 11 F C 2.206 177.960 175.800 -0.077 0.000 1.104 11 F CA 1.615 59.571 58.000 -0.073 0.000 1.232 11 F CB -0.365 38.578 39.000 -0.096 0.000 0.987 11 F HN 0.096 nan 8.300 nan 0.000 0.475 12 V N 0.470 120.435 119.914 0.086 0.000 2.548 12 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 12 V C 2.324 178.382 176.094 -0.060 0.000 1.055 12 V CA 1.750 64.002 62.300 -0.079 0.000 1.065 12 V CB -0.492 31.128 31.823 -0.338 0.000 0.681 12 V HN 0.352 nan 8.190 nan 0.000 0.462 13 I N -0.093 120.519 120.570 0.069 0.000 2.127 13 I HA -0.303 3.866 4.170 -0.003 0.000 0.241 13 I C 2.600 178.699 176.117 -0.029 0.000 1.075 13 I CA 1.917 63.277 61.300 0.100 0.000 1.334 13 I CB -0.413 37.635 38.000 0.081 0.000 1.040 13 I HN 0.240 nan 8.210 nan 0.000 0.405 14 K N 1.220 121.554 120.400 -0.111 0.000 2.032 14 K HA -0.274 4.045 4.320 -0.003 0.000 0.209 14 K C 2.245 178.722 176.600 -0.205 0.000 1.048 14 K CA 1.734 57.921 56.287 -0.167 0.000 0.927 14 K CB -0.077 32.283 32.500 -0.233 0.000 0.712 14 K HN 0.129 nan 8.250 nan 0.000 0.441 15 K N 0.696 120.917 120.400 -0.298 0.000 2.032 15 K HA -0.146 4.173 4.320 -0.003 0.000 0.209 15 K C 2.046 178.567 176.600 -0.133 0.000 1.048 15 K CA 1.694 57.821 56.287 -0.267 0.000 0.927 15 K CB -0.109 32.210 32.500 -0.301 0.000 0.712 15 K HN 0.154 nan 8.250 nan 0.000 0.441 16 I N 0.419 120.938 120.570 -0.086 0.000 2.315 16 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 16 I C 2.706 178.806 176.117 -0.028 0.000 1.117 16 I CA 0.837 62.117 61.300 -0.034 0.000 1.404 16 I CB -0.256 37.757 38.000 0.021 0.000 1.071 16 I HN 0.233 nan 8.210 nan 0.000 0.419 17 R N 1.481 121.960 120.500 -0.035 0.000 2.083 17 R HA -0.192 4.146 4.340 -0.003 0.000 0.237 17 R C 2.313 178.591 176.300 -0.037 0.000 1.137 17 R CA 1.691 57.773 56.100 -0.030 0.000 0.951 17 R CB -0.276 30.002 30.300 -0.036 0.000 0.851 17 R HN 0.305 nan 8.270 nan 0.000 0.434 18 L N 0.268 121.456 121.223 -0.059 0.000 2.046 18 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 18 L C 2.423 179.268 176.870 -0.041 0.000 1.077 18 L CA 1.531 56.339 54.840 -0.055 0.000 0.747 18 L CB -0.508 41.506 42.059 -0.076 0.000 0.896 18 L HN 0.326 nan 8.230 nan 0.000 0.432 19 E N 0.134 120.308 120.200 -0.043 0.000 2.085 19 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 19 E C 1.855 178.445 176.600 -0.017 0.000 0.994 19 E CA 0.974 57.356 56.400 -0.029 0.000 0.801 19 E CB 0.118 29.801 29.700 -0.027 0.000 0.743 19 E HN 0.244 nan 8.360 nan 0.000 0.453 20 K N -0.556 119.835 120.400 -0.014 0.000 2.525 20 K HA 0.016 4.334 4.320 -0.003 0.000 0.192 20 K C 1.011 177.608 176.600 -0.005 0.000 1.029 20 K CA 0.776 57.060 56.287 -0.006 0.000 1.029 20 K CB 0.308 32.809 32.500 0.000 0.000 0.814 20 K HN 0.293 nan 8.250 nan 0.000 0.503 21 G N 1.944 110.738 108.800 -0.011 0.000 2.221 21 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.265 21 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.265 21 G C -0.019 174.877 174.900 -0.007 0.000 1.041 21 G CA 0.388 45.481 45.100 -0.011 0.000 0.807 21 G HN 0.251 nan 8.290 nan 0.000 0.502 22 M N 1.090 120.686 119.600 -0.007 0.000 2.363 22 M HA 0.496 4.974 4.480 -0.003 0.000 0.343 22 M C 1.092 177.389 176.300 -0.005 0.000 1.165 22 M CA -0.248 55.053 55.300 0.001 0.000 1.046 22 M CB 1.618 34.225 32.600 0.011 0.000 1.648 22 M HN 0.374 nan 8.290 nan 0.000 0.452 23 T N -1.319 113.234 114.554 -0.001 0.000 2.824 23 T HA 0.223 4.572 4.350 -0.003 0.000 0.277 23 T C 0.780 175.483 174.700 0.005 0.000 0.975 23 T CA -0.592 61.506 62.100 -0.003 0.000 0.966 23 T CB 0.902 69.768 68.868 -0.004 0.000 1.054 23 T HN 0.737 nan 8.240 nan 0.000 0.533 24 Q N 0.040 119.840 119.800 0.001 0.000 2.124 24 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 24 Q C 2.204 178.220 176.000 0.028 0.000 0.977 24 Q CA 1.781 57.588 55.803 0.007 0.000 0.850 24 Q CB -0.222 28.516 28.738 -0.001 0.000 0.901 24 Q HN 0.755 nan 8.270 nan 0.000 0.429 25 E N 1.019 121.236 120.200 0.028 0.000 2.085 25 E HA -0.192 4.157 4.350 -0.003 0.000 0.194 25 E C 1.608 178.254 176.600 0.078 0.000 0.994 25 E CA 1.394 57.821 56.400 0.045 0.000 0.801 25 E CB -0.156 29.556 29.700 0.020 0.000 0.743 25 E HN 0.305 nan 8.360 nan 0.000 0.453 26 D N 0.032 120.469 120.400 0.061 0.000 2.104 26 D HA -0.157 4.481 4.640 -0.003 0.000 0.194 26 D C 1.915 178.292 176.300 0.127 0.000 0.994 26 D CA 0.768 54.827 54.000 0.097 0.000 0.830 26 D CB -0.317 40.515 40.800 0.054 0.000 0.959 26 D HN 0.085 nan 8.370 nan 0.000 0.452 27 L N 0.912 122.178 121.223 0.071 0.000 2.056 27 L HA -0.015 4.324 4.340 -0.003 0.000 0.207 27 L C 2.161 179.065 176.870 0.056 0.000 1.078 27 L CA 1.603 56.473 54.840 0.049 0.000 0.749 27 L CB -0.954 41.118 42.059 0.022 0.000 0.901 27 L HN -0.025 nan 8.230 nan 0.000 0.433 28 A N -1.095 121.770 122.820 0.074 0.000 1.883 28 A HA -0.338 3.980 4.320 -0.003 0.000 0.217 28 A C 2.364 179.996 177.584 0.080 0.000 1.186 28 A CA 2.106 54.190 52.037 0.078 0.000 0.624 28 A CB -1.369 17.683 19.000 0.087 0.000 0.822 28 A HN 0.656 nan 8.150 nan 0.000 0.444 29 Y N 0.377 120.681 120.300 0.006 0.000 2.128 29 Y HA -0.201 4.347 4.550 -0.003 0.000 0.284 29 Y C 2.109 178.009 175.900 -0.001 0.000 1.154 29 Y CA 2.264 60.365 58.100 0.002 0.000 1.149 29 Y CB 0.008 38.468 38.460 -0.000 0.000 0.976 29 Y HN 0.103 nan 8.280 nan 0.000 0.505 30 K N -0.085 120.236 120.400 -0.131 0.000 2.288 30 K HA -0.003 4.315 4.320 -0.003 0.000 0.201 30 K C 1.977 178.471 176.600 -0.176 0.000 1.048 30 K CA 1.164 57.323 56.287 -0.213 0.000 0.956 30 K CB -0.156 32.328 32.500 -0.027 0.000 0.746 30 K HN 0.281 nan 8.250 nan 0.000 0.461 31 S N 0.717 116.353 115.700 -0.107 0.000 2.524 31 S HA 0.046 4.514 4.470 -0.003 0.000 0.216 31 S C 0.233 174.784 174.600 -0.081 0.000 0.987 31 S CA -0.201 57.956 58.200 -0.072 0.000 0.909 31 S CB 0.037 63.225 63.200 -0.019 0.000 0.781 31 S HN 0.283 nan 8.310 nan 0.000 0.521 32 N N 0.853 119.487 118.700 -0.111 0.000 2.741 32 N HA -0.133 4.606 4.740 -0.003 0.000 0.250 32 N C -0.729 174.755 175.510 -0.044 0.000 1.115 32 N CA 0.543 53.541 53.050 -0.086 0.000 0.724 32 N CB -1.442 36.992 38.487 -0.089 0.000 1.090 32 N HN 0.391 nan 8.380 nan 0.000 0.558 33 L N -0.222 120.996 121.223 -0.009 0.000 2.331 33 L HA 0.410 4.748 4.340 -0.003 0.000 0.268 33 L C 0.836 177.737 176.870 0.052 0.000 1.015 33 L CA -0.768 54.087 54.840 0.026 0.000 0.807 33 L CB 1.147 43.274 42.059 0.113 0.000 1.293 33 L HN -0.084 nan 8.230 nan 0.000 0.451 34 D N 0.381 120.820 120.400 0.065 0.000 2.345 34 D HA 0.079 4.717 4.640 -0.003 0.000 0.247 34 D C 0.957 177.323 176.300 0.111 0.000 1.108 34 D CA 0.028 54.073 54.000 0.076 0.000 0.894 34 D CB 1.430 42.266 40.800 0.060 0.000 1.203 34 D HN 0.408 nan 8.370 nan 0.000 0.430 35 R N 0.457 121.004 120.500 0.079 0.000 2.112 35 R HA -0.208 4.131 4.340 -0.003 0.000 0.242 35 R C 2.191 178.532 176.300 0.069 0.000 1.137 35 R CA 2.507 58.647 56.100 0.066 0.000 0.944 35 R CB -0.422 29.907 30.300 0.048 0.000 0.857 35 R HN 0.623 nan 8.270 nan 0.000 0.435 36 T N -2.096 112.504 114.554 0.077 0.000 2.788 36 T HA -0.214 4.134 4.350 -0.003 0.000 0.268 36 T C 1.785 176.547 174.700 0.104 0.000 1.044 36 T CA 1.276 63.420 62.100 0.073 0.000 1.139 36 T CB -0.557 68.353 68.868 0.070 0.000 0.867 36 T HN 0.312 nan 8.240 nan 0.000 0.454 37 Y N 1.835 122.137 120.300 0.003 0.000 2.200 37 Y HA 0.046 4.596 4.550 -0.001 0.000 0.290 37 Y C 2.144 178.044 175.900 0.000 0.000 1.137 37 Y CA 0.516 58.617 58.100 0.001 0.000 1.163 37 Y CB -0.356 38.103 38.460 -0.002 0.000 0.988 37 Y HN 0.092 nan 8.280 nan 0.000 0.518 38 I N -0.875 119.700 120.570 0.008 0.000 2.142 38 I HA -0.293 3.875 4.170 -0.003 0.000 0.240 38 I C 2.699 178.763 176.117 -0.088 0.000 1.078 38 I CA 1.787 63.046 61.300 -0.069 0.000 1.343 38 I CB -1.684 36.319 38.000 0.005 0.000 1.046 38 I HN 0.245 nan 8.210 nan 0.000 0.405 39 S N 0.896 116.572 115.700 -0.039 0.000 2.365 39 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 39 S C 2.168 176.735 174.600 -0.056 0.000 1.039 39 S CA 1.901 60.080 58.200 -0.034 0.000 1.033 39 S CB -0.696 62.500 63.200 -0.007 0.000 0.887 39 S HN 0.551 nan 8.310 nan 0.000 0.447 40 G N 1.051 109.808 108.800 -0.070 0.000 2.418 40 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.217 40 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.217 40 G C 1.428 176.249 174.900 -0.132 0.000 1.158 40 G CA 0.900 45.951 45.100 -0.082 0.000 0.771 40 G HN 0.572 nan 8.290 nan 0.000 0.545 41 I N 0.578 121.008 120.570 -0.233 0.000 2.208 41 I HA -0.162 4.006 4.170 -0.003 0.000 0.245 41 I C 2.664 178.712 176.117 -0.115 0.000 1.097 41 I CA 1.255 62.420 61.300 -0.225 0.000 1.363 41 I CB -0.132 37.670 38.000 -0.331 0.000 1.051 41 I HN 0.246 nan 8.210 nan 0.000 0.413 42 E N 0.140 120.284 120.200 -0.094 0.000 2.347 42 E HA -0.107 4.241 4.350 -0.003 0.000 0.196 42 E C 1.779 178.357 176.600 -0.036 0.000 1.008 42 E CA 0.401 56.766 56.400 -0.059 0.000 0.852 42 E CB 0.063 29.727 29.700 -0.060 0.000 0.783 42 E HN 0.419 nan 8.360 nan 0.000 0.505 43 R N 0.530 121.009 120.500 -0.036 0.000 2.359 43 R HA 0.120 4.459 4.340 -0.003 0.000 0.231 43 R C 0.167 176.459 176.300 -0.012 0.000 0.913 43 R CA -0.049 56.041 56.100 -0.017 0.000 1.075 43 R CB 0.213 30.505 30.300 -0.014 0.000 1.087 43 R HN 0.104 nan 8.270 nan 0.000 0.515 44 N N 0.285 118.971 118.700 -0.023 0.000 2.776 44 N HA -0.128 4.610 4.740 -0.003 0.000 0.250 44 N C -0.638 174.864 175.510 -0.014 0.000 1.112 44 N CA 1.025 54.065 53.050 -0.016 0.000 0.733 44 N CB -0.911 37.576 38.487 0.001 0.000 1.097 44 N HN 0.136 nan 8.380 nan 0.000 0.558 45 S N -0.569 115.116 115.700 -0.024 0.000 2.663 45 S HA 0.267 4.735 4.470 -0.003 0.000 0.243 45 S C 0.123 174.718 174.600 -0.010 0.000 1.009 45 S CA -0.355 57.840 58.200 -0.009 0.000 0.988 45 S CB 1.053 64.250 63.200 -0.004 0.000 0.896 45 S HN 0.170 nan 8.310 nan 0.000 0.502 46 R N 1.725 122.205 120.500 -0.034 0.000 2.651 46 R HA 0.438 4.776 4.340 -0.003 0.000 0.278 46 R C -1.225 175.065 176.300 -0.017 0.000 1.010 46 R CA -0.605 55.482 56.100 -0.022 0.000 0.896 46 R CB 0.913 31.149 30.300 -0.106 0.000 1.211 46 R HN 0.072 nan 8.270 nan 0.000 0.456 47 N N 1.571 120.299 118.700 0.046 0.000 2.515 47 N HA 0.446 5.184 4.740 -0.003 0.000 0.279 47 N C -0.990 174.579 175.510 0.099 0.000 1.164 47 N CA -0.480 52.602 53.050 0.054 0.000 0.982 47 N CB 1.035 39.557 38.487 0.060 0.000 1.170 47 N HN 0.528 nan 8.380 nan 0.000 0.474 48 L N 0.614 121.886 121.223 0.081 0.000 2.438 48 L HA 0.583 4.922 4.340 -0.003 0.000 0.270 48 L C 0.042 176.971 176.870 0.097 0.000 0.972 48 L CA -0.572 54.341 54.840 0.122 0.000 0.831 48 L CB 1.632 43.717 42.059 0.044 0.000 1.273 48 L HN 0.636 nan 8.230 nan 0.000 0.405 49 T N 0.956 115.574 114.554 0.106 0.000 2.816 49 T HA 0.309 4.658 4.350 -0.003 0.000 0.282 49 T C 1.418 176.151 174.700 0.055 0.000 0.993 49 T CA -0.703 61.438 62.100 0.067 0.000 0.994 49 T CB 0.733 69.631 68.868 0.050 0.000 1.025 49 T HN 0.529 nan 8.240 nan 0.000 0.529 50 I N 0.742 121.340 120.570 0.046 0.000 2.226 50 I HA -0.104 4.064 4.170 -0.003 0.000 0.245 50 I C 2.477 178.606 176.117 0.020 0.000 1.100 50 I CA 1.561 62.887 61.300 0.043 0.000 1.374 50 I CB -1.200 36.830 38.000 0.049 0.000 1.057 50 I HN 0.788 nan 8.210 nan 0.000 0.413 51 K N 0.329 120.739 120.400 0.016 0.000 2.097 51 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 51 K C 2.295 178.893 176.600 -0.003 0.000 1.049 51 K CA 1.501 57.788 56.287 0.001 0.000 0.933 51 K CB -0.069 32.429 32.500 -0.003 0.000 0.717 51 K HN 0.175 nan 8.250 nan 0.000 0.442 52 S N 1.243 116.956 115.700 0.021 0.000 2.383 52 S HA -0.101 4.367 4.470 -0.003 0.000 0.227 52 S C 1.736 176.343 174.600 0.010 0.000 1.026 52 S CA 0.703 58.933 58.200 0.050 0.000 0.981 52 S CB -0.154 63.141 63.200 0.158 0.000 0.818 52 S HN 0.157 nan 8.310 nan 0.000 0.472 53 L N 2.167 123.376 121.223 -0.023 0.000 2.046 53 L HA -0.045 4.294 4.340 -0.003 0.000 0.208 53 L C 2.216 178.976 176.870 -0.185 0.000 1.077 53 L CA 1.886 56.652 54.840 -0.124 0.000 0.747 53 L CB -0.798 41.190 42.059 -0.119 0.000 0.896 53 L HN 0.305 nan 8.230 nan 0.000 0.432 54 E N -0.802 119.330 120.200 -0.112 0.000 2.110 54 E HA -0.224 4.125 4.350 -0.003 0.000 0.193 54 E C 2.281 178.824 176.600 -0.096 0.000 0.988 54 E CA 1.274 57.611 56.400 -0.105 0.000 0.804 54 E CB -0.162 29.510 29.700 -0.047 0.000 0.745 54 E HN 0.569 nan 8.360 nan 0.000 0.458 55 L N 0.509 121.692 121.223 -0.067 0.000 2.046 55 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 55 L C 2.491 179.319 176.870 -0.070 0.000 1.077 55 L CA 0.991 55.796 54.840 -0.058 0.000 0.747 55 L CB -0.351 41.687 42.059 -0.035 0.000 0.896 55 L HN 0.267 nan 8.230 nan 0.000 0.432 56 I N -0.667 119.852 120.570 -0.084 0.000 2.179 56 I HA -0.331 3.837 4.170 -0.003 0.000 0.242 56 I C 2.589 178.627 176.117 -0.132 0.000 1.088 56 I CA 1.481 62.724 61.300 -0.094 0.000 1.357 56 I CB -0.175 37.767 38.000 -0.096 0.000 1.051 56 I HN 0.256 nan 8.210 nan 0.000 0.409 57 M N 0.098 119.567 119.600 -0.219 0.000 2.213 57 M HA -0.233 4.246 4.480 -0.003 0.000 0.263 57 M C 2.361 178.595 176.300 -0.110 0.000 1.062 57 M CA 1.602 56.771 55.300 -0.219 0.000 1.105 57 M CB -0.378 32.022 32.600 -0.333 0.000 1.385 57 M HN 0.128 nan 8.290 nan 0.000 0.417 58 K N 0.435 120.778 120.400 -0.094 0.000 2.057 58 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 58 K C 1.971 178.540 176.600 -0.053 0.000 1.050 58 K CA 1.625 57.874 56.287 -0.063 0.000 0.935 58 K CB -0.339 32.125 32.500 -0.061 0.000 0.715 58 K HN 0.397 nan 8.250 nan 0.000 0.439 59 G N 1.277 110.043 108.800 -0.057 0.000 2.432 59 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.219 59 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.219 59 G C 1.446 176.333 174.900 -0.022 0.000 1.135 59 G CA 0.440 45.514 45.100 -0.043 0.000 0.767 59 G HN 0.247 nan 8.290 nan 0.000 0.550 60 L N -0.331 120.877 121.223 -0.025 0.000 2.554 60 L HA 0.179 4.517 4.340 -0.003 0.000 0.226 60 L C 0.740 177.609 176.870 -0.002 0.000 1.137 60 L CA 0.116 54.952 54.840 -0.007 0.000 0.863 60 L CB -0.242 41.819 42.059 0.003 0.000 0.985 60 L HN 0.263 nan 8.230 nan 0.000 0.451 61 E N -0.003 120.190 120.200 -0.012 0.000 2.252 61 E HA -0.207 4.141 4.350 -0.003 0.000 0.218 61 E C -0.470 176.132 176.600 0.003 0.000 1.253 61 E CA 0.136 56.532 56.400 -0.006 0.000 0.705 61 E CB -1.140 28.560 29.700 0.000 0.000 1.172 61 E HN 0.169 nan 8.360 nan 0.000 0.369 62 V N 0.979 120.894 119.914 0.002 0.000 2.769 62 V HA 0.530 4.648 4.120 -0.003 0.000 0.312 62 V C 0.203 176.306 176.094 0.016 0.000 1.061 62 V CA 0.127 62.441 62.300 0.024 0.000 0.931 62 V CB 2.183 34.043 31.823 0.063 0.000 1.010 62 V HN 0.388 nan 8.190 nan 0.000 0.433 63 S N 3.684 119.405 115.700 0.035 0.000 2.614 63 S HA 0.228 4.697 4.470 -0.003 0.000 0.265 63 S C 0.720 175.358 174.600 0.063 0.000 1.303 63 S CA -0.169 58.056 58.200 0.042 0.000 1.000 63 S CB 1.045 64.276 63.200 0.052 0.000 0.935 63 S HN 0.771 nan 8.310 nan 0.000 0.551 64 D N 1.205 121.655 120.400 0.083 0.000 2.092 64 D HA -0.122 4.517 4.640 -0.003 0.000 0.193 64 D C 2.162 178.636 176.300 0.291 0.000 0.994 64 D CA 1.299 55.398 54.000 0.165 0.000 0.828 64 D CB -0.750 40.203 40.800 0.254 0.000 0.963 64 D HN 0.377 nan 8.370 nan 0.000 0.450 65 V N 1.185 121.243 119.914 0.240 0.000 2.252 65 V HA -0.242 3.876 4.120 -0.003 0.000 0.249 65 V C 2.774 178.980 176.094 0.187 0.000 1.056 65 V CA 1.289 63.728 62.300 0.231 0.000 1.022 65 V CB -0.621 31.284 31.823 0.138 0.000 0.641 65 V HN 0.047 nan 8.190 nan 0.000 0.445 66 V N -0.729 119.260 119.914 0.124 0.000 2.332 66 V HA -0.291 3.827 4.120 -0.003 0.000 0.248 66 V C 2.133 178.263 176.094 0.060 0.000 1.055 66 V CA 2.515 64.863 62.300 0.080 0.000 1.038 66 V CB -0.774 31.084 31.823 0.059 0.000 0.651 66 V HN 0.567 nan 8.190 nan 0.000 0.450 67 F N 0.390 120.282 119.950 -0.097 0.000 2.095 67 F HA -0.214 4.310 4.527 -0.005 0.000 0.298 67 F C 2.020 177.687 175.800 -0.221 0.000 1.104 67 F CA 1.922 59.784 58.000 -0.230 0.000 1.232 67 F CB -0.330 38.410 39.000 -0.434 0.000 0.987 67 F HN 0.147 nan 8.300 nan 0.000 0.475 68 F N 0.601 120.665 119.950 0.189 0.000 2.325 68 F HA -0.042 4.484 4.527 -0.001 0.000 0.299 68 F C 2.368 178.161 175.800 -0.011 0.000 1.090 68 F CA 1.215 59.270 58.000 0.092 0.000 1.392 68 F CB -0.955 38.135 39.000 0.149 0.000 1.053 68 F HN 0.023 nan 8.300 nan 0.000 0.521 69 E N -0.003 120.287 120.200 0.151 0.000 2.077 69 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 69 E C 2.242 178.840 176.600 -0.004 0.000 0.989 69 E CA 1.345 57.787 56.400 0.071 0.000 0.800 69 E CB -0.142 29.594 29.700 0.059 0.000 0.746 69 E HN 0.355 nan 8.360 nan 0.000 0.452 70 M N -0.145 119.404 119.600 -0.084 0.000 2.175 70 M HA -0.138 4.341 4.480 -0.003 0.000 0.264 70 M C 2.236 178.438 176.300 -0.162 0.000 1.063 70 M CA 0.666 55.884 55.300 -0.137 0.000 1.119 70 M CB -0.110 32.359 32.600 -0.218 0.000 1.377 70 M HN 0.176 nan 8.290 nan 0.000 0.415 71 L N 1.046 122.128 121.223 -0.236 0.000 2.012 71 L HA -0.181 4.158 4.340 -0.003 0.000 0.210 71 L C 2.107 178.958 176.870 -0.031 0.000 1.073 71 L CA 1.900 56.647 54.840 -0.155 0.000 0.748 71 L CB -0.577 41.430 42.059 -0.087 0.000 0.891 71 L HN 0.215 nan 8.230 nan 0.000 0.431 72 I N -0.737 119.846 120.570 0.022 0.000 2.163 72 I HA -0.363 3.806 4.170 -0.003 0.000 0.243 72 I C 2.540 178.664 176.117 0.011 0.000 1.085 72 I CA 1.527 62.848 61.300 0.035 0.000 1.347 72 I CB -0.379 37.651 38.000 0.049 0.000 1.044 72 I HN 0.245 nan 8.210 nan 0.000 0.408 73 K N 0.448 120.846 120.400 -0.004 0.000 2.044 73 K HA -0.266 4.053 4.320 -0.003 0.000 0.210 73 K C 2.136 178.722 176.600 -0.023 0.000 1.049 73 K CA 1.718 58.000 56.287 -0.009 0.000 0.927 73 K CB -0.033 32.459 32.500 -0.012 0.000 0.713 73 K HN 0.072 nan 8.250 nan 0.000 0.443 74 E N 0.698 120.871 120.200 -0.045 0.000 2.051 74 E HA -0.126 4.222 4.350 -0.003 0.000 0.192 74 E C 1.774 178.325 176.600 -0.083 0.000 0.991 74 E CA 1.201 57.544 56.400 -0.094 0.000 0.799 74 E CB -0.140 29.489 29.700 -0.118 0.000 0.748 74 E HN 0.291 nan 8.360 nan 0.000 0.449 75 I N 0.169 120.722 120.570 -0.029 0.000 2.335 75 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 75 I C 1.841 178.009 176.117 0.084 0.000 1.129 75 I CA 0.822 62.165 61.300 0.071 0.000 1.402 75 I CB -0.097 37.973 38.000 0.116 0.000 1.069 75 I HN 0.101 nan 8.210 nan 0.000 0.424 76 L N 0.392 121.635 121.223 0.033 0.000 2.558 76 L HA 0.017 4.355 4.340 -0.003 0.000 0.225 76 L C 1.763 178.636 176.870 0.005 0.000 1.128 76 L CA -0.238 54.615 54.840 0.022 0.000 0.868 76 L CB -0.925 41.142 42.059 0.014 0.000 1.006 76 L HN 0.127 nan 8.230 nan 0.000 0.454 77 K N 0.000 120.393 120.400 -0.012 0.000 2.780 77 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 77 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 77 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543