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 3idw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KYDWFEFFLN CGVDVSNCQR YTINFDREQL TEDMMPDINN SMLRTLGLRE DATA SEQUENCE GDIVRVMKHL DKKFGR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.641 176.600 0.069 0.000 0.988 2 K CA 0.000 56.341 56.287 0.090 0.000 0.838 2 K CB 0.000 32.559 32.500 0.099 0.000 1.064 3 Y N 2.162 122.415 120.300 -0.077 0.000 2.511 3 Y HA 0.319 4.867 4.550 -0.003 0.000 0.332 3 Y C 0.639 176.384 175.900 -0.257 0.000 1.177 3 Y CA 0.285 58.226 58.100 -0.265 0.000 1.422 3 Y CB 1.267 39.404 38.460 -0.538 0.000 1.271 3 Y HN 0.763 nan 8.280 nan 0.000 0.550 4 D N 5.611 125.454 120.400 -0.929 0.000 2.517 4 D HA -0.006 4.632 4.640 -0.003 0.000 0.220 4 D C 0.105 176.043 176.300 -0.604 0.000 1.158 4 D CA 0.057 53.731 54.000 -0.542 0.000 0.992 4 D CB -0.350 40.218 40.800 -0.387 0.000 1.058 4 D HN 0.710 nan 8.370 nan 0.000 0.516 5 W N 2.089 123.316 121.300 -0.122 0.000 2.402 5 W HA -0.085 4.575 4.660 0.000 0.000 0.286 5 W C 1.924 178.479 176.519 0.059 0.000 1.221 5 W CA -0.142 57.184 57.345 -0.032 0.000 1.257 5 W CB -0.290 29.271 29.460 0.168 0.000 1.120 5 W HN 0.397 nan 8.180 nan 0.000 0.551 6 F N 1.711 121.812 119.950 0.251 0.000 2.102 6 F HA -0.266 4.260 4.527 -0.002 0.000 0.298 6 F C 2.481 178.357 175.800 0.126 0.000 1.105 6 F CA 2.227 60.373 58.000 0.244 0.000 1.239 6 F CB -0.401 38.684 39.000 0.141 0.000 0.991 6 F HN -0.169 nan 8.300 nan 0.000 0.474 7 E N 0.167 120.534 120.200 0.278 0.000 2.077 7 E HA -0.296 4.052 4.350 -0.003 0.000 0.193 7 E C 2.046 178.634 176.600 -0.020 0.000 0.989 7 E CA 1.801 58.267 56.400 0.110 0.000 0.800 7 E CB -0.853 28.855 29.700 0.013 0.000 0.746 7 E HN 0.477 nan 8.360 nan 0.000 0.452 8 F N 0.002 119.824 119.950 -0.214 0.000 2.069 8 F HA -0.187 4.337 4.527 -0.005 0.000 0.298 8 F C 1.661 177.274 175.800 -0.312 0.000 1.113 8 F CA 1.720 59.555 58.000 -0.275 0.000 1.214 8 F CB -0.511 38.332 39.000 -0.262 0.000 0.978 8 F HN 0.060 nan 8.300 nan 0.000 0.474 9 F N -0.046 119.824 119.950 -0.133 0.000 2.171 9 F HA -0.139 4.385 4.527 -0.005 0.000 0.300 9 F C 2.209 177.784 175.800 -0.374 0.000 1.090 9 F CA 1.182 58.992 58.000 -0.317 0.000 1.293 9 F CB -1.371 37.535 39.000 -0.157 0.000 1.013 9 F HN 0.061 nan 8.300 nan 0.000 0.486 10 L N 0.544 121.657 121.223 -0.184 0.000 2.042 10 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 10 L C 2.038 178.802 176.870 -0.176 0.000 1.076 10 L CA 1.768 56.502 54.840 -0.178 0.000 0.749 10 L CB -0.870 41.127 42.059 -0.102 0.000 0.893 10 L HN 0.008 nan 8.230 nan 0.000 0.432 11 N N -1.316 117.237 118.700 -0.245 0.000 2.381 11 N HA -0.141 4.597 4.740 -0.003 0.000 0.182 11 N C 1.709 176.975 175.510 -0.407 0.000 1.025 11 N CA 1.429 54.312 53.050 -0.278 0.000 0.888 11 N CB -0.600 37.727 38.487 -0.266 0.000 0.965 11 N HN 0.424 nan 8.380 nan 0.000 0.438 12 C N -0.748 118.221 119.300 -0.552 0.000 2.500 12 C HA 0.235 4.693 4.460 -0.003 0.000 0.273 12 C C 1.704 176.584 174.990 -0.183 0.000 1.428 12 C CA 0.526 59.273 59.018 -0.452 0.000 1.766 12 C CB -1.047 26.392 27.740 -0.501 0.000 1.817 12 C HN 0.629 nan 8.230 nan 0.000 0.543 13 G N 0.059 108.772 108.800 -0.146 0.000 2.141 13 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.231 13 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.231 13 G C 0.064 174.927 174.900 -0.062 0.000 0.984 13 G CA 0.184 45.236 45.100 -0.079 0.000 0.660 13 G HN 0.345 nan 8.290 nan 0.000 0.525 14 V N 1.127 121.000 119.914 -0.067 0.000 2.715 14 V HA 0.369 4.487 4.120 -0.003 0.000 0.299 14 V C 1.013 177.048 176.094 -0.099 0.000 1.054 14 V CA 0.043 62.313 62.300 -0.050 0.000 1.077 14 V CB 1.441 33.262 31.823 -0.003 0.000 0.972 14 V HN 0.450 nan 8.190 nan 0.000 0.484 15 D N 3.040 123.382 120.400 -0.097 0.000 2.423 15 D HA 0.027 4.665 4.640 -0.003 0.000 0.238 15 D C 0.993 177.205 176.300 -0.147 0.000 1.142 15 D CA 0.090 54.030 54.000 -0.100 0.000 0.884 15 D CB 1.456 42.206 40.800 -0.084 0.000 1.199 15 D HN 0.186 nan 8.370 nan 0.000 0.438 16 V N 2.754 122.614 119.914 -0.091 0.000 2.380 16 V HA -0.247 3.871 4.120 -0.003 0.000 0.251 16 V C 2.405 178.458 176.094 -0.068 0.000 1.063 16 V CA 2.210 64.477 62.300 -0.055 0.000 1.055 16 V CB -0.722 31.145 31.823 0.074 0.000 0.657 16 V HN 0.707 nan 8.190 nan 0.000 0.455 17 S N 0.202 115.850 115.700 -0.087 0.000 2.356 17 S HA -0.213 4.255 4.470 -0.003 0.000 0.223 17 S C 1.920 176.373 174.600 -0.246 0.000 1.032 17 S CA 1.791 59.926 58.200 -0.109 0.000 1.005 17 S CB -0.437 62.706 63.200 -0.094 0.000 0.867 17 S HN 0.667 nan 8.310 nan 0.000 0.449 18 N N 0.806 119.279 118.700 -0.378 0.000 2.244 18 N HA -0.053 4.685 4.740 -0.003 0.000 0.183 18 N C 1.896 176.844 175.510 -0.937 0.000 1.016 18 N CA 1.230 53.809 53.050 -0.785 0.000 0.866 18 N CB -0.951 37.067 38.487 -0.781 0.000 0.980 18 N HN 0.455 nan 8.380 nan 0.000 0.430 19 C N 1.054 120.010 119.300 -0.574 0.000 2.413 19 C HA -0.127 4.331 4.460 -0.003 0.000 0.276 19 C C 2.851 177.658 174.990 -0.305 0.000 1.248 19 C CA 0.618 59.295 59.018 -0.569 0.000 1.742 19 C CB -1.052 26.087 27.740 -1.002 0.000 2.017 19 C HN 0.546 nan 8.230 nan 0.000 0.481 20 Q N 0.756 120.517 119.800 -0.066 0.000 2.020 20 Q HA -0.247 4.091 4.340 -0.003 0.000 0.202 20 Q C 2.470 178.483 176.000 0.022 0.000 0.982 20 Q CA 1.715 57.620 55.803 0.170 0.000 0.838 20 Q CB -0.280 28.553 28.738 0.158 0.000 0.899 20 Q HN 0.652 nan 8.270 nan 0.000 0.423 21 R N -0.924 119.483 120.500 -0.155 0.000 2.083 21 R HA -0.188 4.150 4.340 -0.003 0.000 0.237 21 R C 2.117 178.391 176.300 -0.043 0.000 1.137 21 R CA 1.877 57.896 56.100 -0.136 0.000 0.951 21 R CB -0.308 29.836 30.300 -0.261 0.000 0.851 21 R HN 0.353 nan 8.270 nan 0.000 0.434 22 Y N 0.297 120.448 120.300 -0.249 0.000 2.293 22 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 22 Y C 2.489 178.296 175.900 -0.155 0.000 1.137 22 Y CA 1.303 59.149 58.100 -0.423 0.000 1.202 22 Y CB -0.968 36.720 38.460 -1.287 0.000 0.990 22 Y HN 0.100 nan 8.280 nan 0.000 0.537 23 T N 0.665 115.332 114.554 0.187 0.000 2.708 23 T HA -0.154 4.194 4.350 -0.003 0.000 0.266 23 T C 2.151 177.040 174.700 0.315 0.000 1.037 23 T CA 1.545 63.890 62.100 0.409 0.000 1.146 23 T CB -0.537 68.626 68.868 0.492 0.000 0.865 23 T HN 0.226 nan 8.240 nan 0.000 0.435 24 I N 1.619 122.322 120.570 0.222 0.000 2.163 24 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 24 I C 2.379 178.601 176.117 0.175 0.000 1.085 24 I CA 1.087 62.492 61.300 0.175 0.000 1.347 24 I CB -0.370 37.701 38.000 0.118 0.000 1.044 24 I HN 0.184 nan 8.210 nan 0.000 0.408 25 N N 0.542 119.360 118.700 0.196 0.000 2.106 25 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 25 N C 1.765 177.394 175.510 0.198 0.000 1.029 25 N CA 1.401 54.563 53.050 0.186 0.000 0.848 25 N CB -0.529 38.087 38.487 0.214 0.000 1.007 25 N HN 0.167 nan 8.380 nan 0.000 0.423 26 F N 1.824 121.733 119.950 -0.068 0.000 2.134 26 F HA -0.109 4.416 4.527 -0.003 0.000 0.299 26 F C 2.055 177.787 175.800 -0.113 0.000 1.097 26 F CA 0.969 58.812 58.000 -0.261 0.000 1.264 26 F CB -0.577 37.976 39.000 -0.745 0.000 1.001 26 F HN -0.001 nan 8.300 nan 0.000 0.479 27 D N -0.444 120.097 120.400 0.235 0.000 2.097 27 D HA -0.177 4.461 4.640 -0.003 0.000 0.195 27 D C 2.421 178.806 176.300 0.141 0.000 0.989 27 D CA 1.067 55.211 54.000 0.241 0.000 0.827 27 D CB -0.455 40.504 40.800 0.264 0.000 0.966 27 D HN 0.158 nan 8.370 nan 0.000 0.456 28 R N 0.699 121.264 120.500 0.108 0.000 2.081 28 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 28 R C 1.168 177.486 176.300 0.029 0.000 1.131 28 R CA 1.081 57.221 56.100 0.066 0.000 0.960 28 R CB 0.135 30.470 30.300 0.058 0.000 0.856 28 R HN 0.016 nan 8.270 nan 0.000 0.436 29 E N 0.842 121.037 120.200 -0.007 0.000 2.494 29 E HA -0.052 4.296 4.350 -0.003 0.000 0.193 29 E C -0.077 176.483 176.600 -0.065 0.000 1.074 29 E CA 0.191 56.553 56.400 -0.063 0.000 0.867 29 E CB 0.357 29.974 29.700 -0.138 0.000 0.924 29 E HN 0.272 nan 8.360 nan 0.000 0.502 30 Q N -1.025 118.772 119.800 -0.005 0.000 2.502 30 Q HA -0.207 4.131 4.340 -0.003 0.000 0.273 30 Q C -0.454 175.563 176.000 0.028 0.000 1.127 30 Q CA 0.405 56.228 55.803 0.032 0.000 0.952 30 Q CB -2.546 26.201 28.738 0.015 0.000 1.333 30 Q HN 0.212 nan 8.270 nan 0.000 0.494 31 L N 1.109 122.332 121.223 -0.001 0.000 2.349 31 L HA 0.419 4.757 4.340 -0.003 0.000 0.275 31 L C 1.182 178.299 176.870 0.412 0.000 1.115 31 L CA 0.851 55.706 54.840 0.025 0.000 0.820 31 L CB 1.227 43.049 42.059 -0.396 0.000 1.135 31 L HN 0.287 nan 8.230 nan 0.000 0.445 32 T N -2.086 112.669 114.554 0.335 0.000 2.907 32 T HA 0.314 4.662 4.350 -0.003 0.000 0.290 32 T C 0.698 175.414 174.700 0.027 0.000 1.066 32 T CA -0.759 61.484 62.100 0.240 0.000 1.012 32 T CB 1.307 70.228 68.868 0.088 0.000 1.184 32 T HN 0.623 nan 8.240 nan 0.000 0.522 33 E N 0.318 120.281 120.200 -0.395 0.000 2.118 33 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 33 E C 1.421 177.857 176.600 -0.273 0.000 0.992 33 E CA 1.843 57.816 56.400 -0.711 0.000 0.804 33 E CB -0.117 29.054 29.700 -0.881 0.000 0.741 33 E HN 0.798 nan 8.360 nan 0.000 0.458 34 D N -0.123 120.190 120.400 -0.145 0.000 2.310 34 D HA -0.187 4.451 4.640 -0.003 0.000 0.212 34 D C 1.642 177.905 176.300 -0.062 0.000 0.965 34 D CA 0.882 54.835 54.000 -0.079 0.000 0.879 34 D CB -0.293 40.475 40.800 -0.054 0.000 0.921 34 D HN 0.311 nan 8.370 nan 0.000 0.510 35 M N -0.681 118.897 119.600 -0.037 0.000 2.556 35 M HA 0.198 4.676 4.480 -0.003 0.000 0.245 35 M C 1.920 178.213 176.300 -0.012 0.000 1.128 35 M CA 0.105 55.390 55.300 -0.026 0.000 1.069 35 M CB -0.035 32.564 32.600 -0.002 0.000 1.469 35 M HN -0.058 nan 8.290 nan 0.000 0.494 36 M N 0.480 120.095 119.600 0.024 0.000 2.149 36 M HA -0.157 4.321 4.480 -0.003 0.000 0.261 36 M C -0.756 175.539 176.300 -0.008 0.000 1.064 36 M CA 1.992 57.369 55.300 0.129 0.000 1.102 36 M CB -1.425 31.323 32.600 0.246 0.000 1.369 36 M HN 0.026 nan 8.290 nan 0.000 0.408 37 P HA -0.114 nan 4.420 nan 0.000 0.222 37 P C 0.259 177.370 177.300 -0.315 0.000 1.147 37 P CA 1.148 63.774 63.100 -0.790 0.000 0.790 37 P CB -0.118 31.090 31.700 -0.820 0.000 0.780 38 D N -1.019 119.281 120.400 -0.166 0.000 2.354 38 D HA 0.066 4.704 4.640 -0.003 0.000 0.209 38 D C 0.912 177.187 176.300 -0.042 0.000 1.015 38 D CA 0.169 54.111 54.000 -0.096 0.000 0.867 38 D CB 0.197 40.947 40.800 -0.083 0.000 0.933 38 D HN 0.242 nan 8.370 nan 0.000 0.520 39 I N 2.685 123.257 120.570 0.002 0.000 2.618 39 I HA -0.069 4.099 4.170 -0.003 0.000 0.284 39 I C 0.506 176.663 176.117 0.066 0.000 1.146 39 I CA 0.019 61.351 61.300 0.053 0.000 1.425 39 I CB 0.263 38.351 38.000 0.147 0.000 1.383 39 I HN -0.032 nan 8.210 nan 0.000 0.562 40 N N 4.267 122.995 118.700 0.046 0.000 2.761 40 N HA 0.269 5.007 4.740 -0.003 0.000 0.283 40 N C -0.012 175.527 175.510 0.049 0.000 1.377 40 N CA -0.950 52.130 53.050 0.049 0.000 0.791 40 N CB 0.308 38.808 38.487 0.021 0.000 1.540 40 N HN 0.340 nan 8.380 nan 0.000 0.539 41 N N -0.392 118.334 118.700 0.043 0.000 2.166 41 N HA -0.199 4.539 4.740 -0.003 0.000 0.186 41 N C 1.127 176.647 175.510 0.016 0.000 1.019 41 N CA 1.425 54.496 53.050 0.036 0.000 0.856 41 N CB -0.197 38.309 38.487 0.031 0.000 0.993 41 N HN 0.620 nan 8.380 nan 0.000 0.426 42 S N 1.361 117.064 115.700 0.006 0.000 2.356 42 S HA -0.097 4.371 4.470 -0.003 0.000 0.223 42 S C 1.968 176.557 174.600 -0.018 0.000 1.032 42 S CA 0.838 59.034 58.200 -0.007 0.000 1.005 42 S CB -0.122 63.072 63.200 -0.010 0.000 0.867 42 S HN 0.245 nan 8.310 nan 0.000 0.449 43 M N 0.518 120.104 119.600 -0.023 0.000 2.117 43 M HA -0.043 4.435 4.480 -0.003 0.000 0.262 43 M C 1.879 178.148 176.300 -0.051 0.000 1.065 43 M CA 1.490 56.759 55.300 -0.051 0.000 1.114 43 M CB -0.275 32.287 32.600 -0.063 0.000 1.361 43 M HN 0.382 nan 8.290 nan 0.000 0.408 44 L N -0.672 120.548 121.223 -0.004 0.000 2.131 44 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 44 L C 2.638 179.492 176.870 -0.028 0.000 1.092 44 L CA 1.216 56.067 54.840 0.018 0.000 0.759 44 L CB -0.717 41.380 42.059 0.064 0.000 0.903 44 L HN 0.370 nan 8.230 nan 0.000 0.435 45 R N -0.242 120.244 120.500 -0.023 0.000 2.075 45 R HA -0.136 4.202 4.340 -0.003 0.000 0.232 45 R C 2.275 178.558 176.300 -0.029 0.000 1.126 45 R CA 1.865 57.950 56.100 -0.026 0.000 0.963 45 R CB -0.217 30.075 30.300 -0.014 0.000 0.858 45 R HN 0.223 nan 8.270 nan 0.000 0.435 46 T N 1.376 115.908 114.554 -0.035 0.000 2.720 46 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 46 T C 1.540 176.212 174.700 -0.047 0.000 1.037 46 T CA 1.282 63.357 62.100 -0.041 0.000 1.144 46 T CB -0.098 68.737 68.868 -0.054 0.000 0.864 46 T HN 0.207 nan 8.240 nan 0.000 0.444 47 L N 0.395 121.580 121.223 -0.063 0.000 2.610 47 L HA 0.214 4.552 4.340 -0.003 0.000 0.232 47 L C 1.852 178.724 176.870 0.002 0.000 1.149 47 L CA 0.422 55.232 54.840 -0.050 0.000 0.872 47 L CB -0.448 41.551 42.059 -0.101 0.000 0.992 47 L HN 0.516 nan 8.230 nan 0.000 0.447 48 G N -0.210 108.579 108.800 -0.017 0.000 2.141 48 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.242 48 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.242 48 G C -0.060 174.831 174.900 -0.016 0.000 0.982 48 G CA -0.485 44.621 45.100 0.011 0.000 0.662 48 G HN 0.112 nan 8.290 nan 0.000 0.527 49 L N 1.386 122.493 121.223 -0.194 0.000 2.416 49 L HA 0.477 4.815 4.340 -0.003 0.000 0.272 49 L C 1.343 178.160 176.870 -0.088 0.000 1.161 49 L CA -0.327 54.272 54.840 -0.403 0.000 0.845 49 L CB 0.450 42.179 42.059 -0.550 0.000 1.119 49 L HN 0.128 nan 8.230 nan 0.000 0.464 50 R N 2.524 123.053 120.500 0.048 0.000 2.734 50 R HA 0.016 4.354 4.340 -0.003 0.000 0.266 50 R C 1.180 177.490 176.300 0.017 0.000 1.044 50 R CA -0.279 55.855 56.100 0.057 0.000 1.128 50 R CB 0.300 30.659 30.300 0.098 0.000 1.010 50 R HN 0.560 nan 8.270 nan 0.000 0.461 51 E N 1.579 121.789 120.200 0.015 0.000 2.085 51 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 51 E C 1.851 178.459 176.600 0.014 0.000 0.994 51 E CA 1.893 58.299 56.400 0.010 0.000 0.801 51 E CB -0.227 29.480 29.700 0.011 0.000 0.743 51 E HN 0.855 nan 8.360 nan 0.000 0.453 52 G N 1.756 110.568 108.800 0.020 0.000 2.440 52 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 52 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 52 G C 1.225 176.141 174.900 0.026 0.000 1.154 52 G CA 0.999 46.112 45.100 0.022 0.000 0.767 52 G HN 0.173 nan 8.290 nan 0.000 0.552 53 D N 0.467 120.886 120.400 0.031 0.000 2.183 53 D HA -0.020 4.618 4.640 -0.003 0.000 0.203 53 D C 2.583 178.885 176.300 0.004 0.000 0.969 53 D CA 0.224 54.242 54.000 0.030 0.000 0.842 53 D CB -0.101 40.747 40.800 0.080 0.000 0.957 53 D HN 0.366 nan 8.370 nan 0.000 0.484 54 I N 0.653 121.216 120.570 -0.011 0.000 2.163 54 I HA -0.267 3.901 4.170 -0.003 0.000 0.243 54 I C 2.423 178.571 176.117 0.051 0.000 1.085 54 I CA 0.782 62.091 61.300 0.016 0.000 1.347 54 I CB -0.311 37.694 38.000 0.007 0.000 1.044 54 I HN -0.100 nan 8.210 nan 0.000 0.408 55 V N 0.903 120.841 119.914 0.040 0.000 2.255 55 V HA -0.303 3.815 4.120 -0.003 0.000 0.247 55 V C 2.582 178.711 176.094 0.058 0.000 1.051 55 V CA 1.960 64.288 62.300 0.046 0.000 1.018 55 V CB -0.832 31.011 31.823 0.033 0.000 0.641 55 V HN 0.382 nan 8.190 nan 0.000 0.445 56 R N -0.406 120.123 120.500 0.048 0.000 2.083 56 R HA -0.140 4.198 4.340 -0.003 0.000 0.237 56 R C 2.244 178.585 176.300 0.068 0.000 1.137 56 R CA 1.658 57.783 56.100 0.043 0.000 0.951 56 R CB -0.698 29.613 30.300 0.018 0.000 0.851 56 R HN 0.421 nan 8.270 nan 0.000 0.434 57 V N 1.023 120.993 119.914 0.093 0.000 2.307 57 V HA -0.237 3.881 4.120 -0.003 0.000 0.245 57 V C 2.402 178.641 176.094 0.241 0.000 1.045 57 V CA 1.486 63.885 62.300 0.166 0.000 1.024 57 V CB -0.325 31.662 31.823 0.272 0.000 0.651 57 V HN 0.274 nan 8.190 nan 0.000 0.449 58 M N -0.202 119.510 119.600 0.188 0.000 2.159 58 M HA -0.158 4.320 4.480 -0.003 0.000 0.263 58 M C 2.152 178.546 176.300 0.156 0.000 1.063 58 M CA 1.649 57.057 55.300 0.180 0.000 1.110 58 M CB -1.211 31.466 32.600 0.129 0.000 1.374 58 M HN 0.333 nan 8.290 nan 0.000 0.411 59 K N -0.742 119.732 120.400 0.124 0.000 2.032 59 K HA -0.225 4.093 4.320 -0.003 0.000 0.209 59 K C 2.254 178.916 176.600 0.103 0.000 1.048 59 K CA 1.377 57.721 56.287 0.095 0.000 0.927 59 K CB -0.306 32.238 32.500 0.073 0.000 0.712 59 K HN 0.358 nan 8.250 nan 0.000 0.441 60 H N 0.659 119.749 119.070 0.034 0.000 2.321 60 H HA -0.114 4.440 4.556 -0.004 0.000 0.300 60 H C 2.093 177.450 175.328 0.048 0.000 1.087 60 H CA 1.959 58.013 56.048 0.010 0.000 1.319 60 H CB -0.008 29.718 29.762 -0.060 0.000 1.379 60 H HN 0.191 nan 8.280 nan 0.000 0.501 61 L N 0.417 121.770 121.223 0.216 0.000 2.056 61 L HA -0.170 4.168 4.340 -0.003 0.000 0.207 61 L C 2.393 179.354 176.870 0.151 0.000 1.078 61 L CA 1.183 56.153 54.840 0.216 0.000 0.749 61 L CB -0.347 41.979 42.059 0.445 0.000 0.901 61 L HN 0.204 nan 8.230 nan 0.000 0.433 62 D N 0.061 120.549 120.400 0.146 0.000 2.117 62 D HA -0.202 4.436 4.640 -0.003 0.000 0.197 62 D C 2.107 178.429 176.300 0.036 0.000 0.987 62 D CA 1.143 55.217 54.000 0.123 0.000 0.829 62 D CB -0.011 40.845 40.800 0.094 0.000 0.961 62 D HN 0.075 nan 8.370 nan 0.000 0.460 63 K N 1.488 121.862 120.400 -0.043 0.000 2.057 63 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 63 K C 1.868 178.358 176.600 -0.183 0.000 1.049 63 K CA 1.245 57.471 56.287 -0.102 0.000 0.931 63 K CB -0.104 32.319 32.500 -0.128 0.000 0.714 63 K HN -0.029 nan 8.250 nan 0.000 0.440 64 K N -0.892 119.303 120.400 -0.341 0.000 2.032 64 K HA -0.128 4.190 4.320 -0.003 0.000 0.209 64 K C 1.045 177.357 176.600 -0.480 0.000 1.048 64 K CA 1.623 57.590 56.287 -0.534 0.000 0.927 64 K CB -0.153 31.828 32.500 -0.866 0.000 0.712 64 K HN 0.137 nan 8.250 nan 0.000 0.441 65 F N 0.136 120.075 119.950 -0.018 0.000 2.732 65 F HA 0.285 4.810 4.527 -0.003 0.000 0.303 65 F C 1.181 176.977 175.800 -0.006 0.000 1.110 65 F CA 0.345 58.342 58.000 -0.005 0.000 1.355 65 F CB 0.499 39.504 39.000 0.008 0.000 1.081 65 F HN 0.294 nan 8.300 nan 0.000 0.565 66 G N 1.145 109.997 108.800 0.087 0.000 2.221 66 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.265 66 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.265 66 G C 0.576 175.516 174.900 0.066 0.000 1.041 66 G CA -0.156 44.978 45.100 0.056 0.000 0.807 66 G HN 0.367 nan 8.290 nan 0.000 0.502 67 R N 0.000 120.550 120.500 0.084 0.000 2.786 67 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 67 R CA 0.000 56.142 56.100 0.071 0.000 0.921 67 R CB 0.000 30.355 30.300 0.092 0.000 0.687 67 R HN 0.000 nan 8.270 nan 0.000 0.535