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 1ntm_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.890 174.900 -0.017 0.000 0.000 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.000 2 R N -2.291 118.197 120.500 -0.019 0.000 4.137 2 R HA -0.025 4.315 4.340 0.000 0.000 0.075 2 R C -1.045 175.225 176.300 -0.051 0.000 0.449 2 R CA -0.166 55.902 56.100 -0.054 0.000 0.575 2 R CB -1.208 29.044 30.300 -0.079 0.000 1.063 2 R HN 1.524 nan 8.270 nan 0.000 0.562 3 Q N 0.518 120.259 119.800 -0.098 0.000 3.213 3 Q HA -0.106 4.234 4.340 0.000 0.000 0.028 3 Q C -1.202 174.714 176.000 -0.139 0.000 1.698 3 Q CA 0.785 56.542 55.803 -0.076 0.000 0.249 3 Q CB -0.896 27.864 28.738 0.035 0.000 0.584 3 Q HN 0.295 nan 8.270 nan 0.000 0.322 4 F N 0.879 120.804 119.950 -0.042 0.000 2.563 4 F HA 0.332 4.859 4.527 0.000 0.000 0.363 4 F C 1.838 177.550 175.800 -0.146 0.000 1.123 4 F CA 1.899 59.859 58.000 -0.066 0.000 1.307 4 F CB 0.888 39.853 39.000 -0.058 0.000 1.115 4 F HN 0.823 nan 8.300 nan 0.000 0.592 5 G N 1.463 110.298 108.800 0.058 0.000 2.254 5 G HA2 -0.291 3.669 3.960 0.000 0.000 0.225 5 G HA3 -0.291 3.669 3.960 0.000 0.000 0.225 5 G C 0.331 175.113 174.900 -0.196 0.000 1.003 5 G CA 0.083 45.102 45.100 -0.134 0.000 0.622 5 G HN 0.813 nan 8.290 nan 0.000 0.507 6 H N -0.175 118.907 119.070 0.020 0.000 2.885 6 H HA 0.474 5.030 4.556 0.000 0.000 0.254 6 H C 2.117 177.427 175.328 -0.031 0.000 1.185 6 H CA -0.351 55.692 56.048 -0.007 0.000 1.029 6 H CB 0.439 30.193 29.762 -0.013 0.000 1.743 6 H HN 0.310 nan 8.280 nan 0.000 0.632 7 L N -0.475 120.781 121.223 0.055 0.000 1.982 7 L HA 0.055 4.395 4.340 0.000 0.000 0.206 7 L C 1.093 177.970 176.870 0.011 0.000 1.078 7 L CA 1.164 56.001 54.840 -0.005 0.000 0.749 7 L CB 0.114 42.135 42.059 -0.064 0.000 0.894 7 L HN 0.136 nan 8.230 nan 0.000 0.436 8 T N -2.195 112.370 114.554 0.018 0.000 2.665 8 T HA 0.320 4.670 4.350 0.000 0.000 0.303 8 T C -1.523 173.187 174.700 0.016 0.000 1.334 8 T CA -0.753 61.356 62.100 0.014 0.000 1.011 8 T CB 1.672 70.542 68.868 0.004 0.000 1.573 8 T HN 0.120 nan 8.240 nan 0.000 0.492 9 R N 1.649 122.153 120.500 0.007 0.000 2.294 9 R HA 0.733 5.073 4.340 0.000 0.000 0.319 9 R C -1.735 174.557 176.300 -0.014 0.000 0.984 9 R CA -0.379 55.719 56.100 -0.003 0.000 0.861 9 R CB 0.638 30.936 30.300 -0.003 0.000 1.104 9 R HN 0.411 nan 8.270 nan 0.000 0.451 10 V N 4.908 124.804 119.914 -0.031 0.000 2.808 10 V HA 0.571 4.691 4.120 0.000 0.000 0.308 10 V C -0.629 175.402 176.094 -0.105 0.000 1.099 10 V CA -0.987 61.285 62.300 -0.045 0.000 0.920 10 V CB 2.118 33.925 31.823 -0.026 0.000 1.014 10 V HN 0.859 nan 8.190 nan 0.000 0.425 11 R N 2.097 122.501 120.500 -0.160 0.000 2.837 11 R HA 0.671 5.011 4.340 0.000 0.000 0.271 11 R C -0.264 175.839 176.300 -0.327 0.000 0.993 11 R CA -0.897 54.967 56.100 -0.393 0.000 0.931 11 R CB 1.377 31.245 30.300 -0.721 0.000 1.206 11 R HN 0.925 nan 8.270 nan 0.000 0.474 12 H N -2.085 116.981 119.070 -0.007 0.000 3.237 12 H HA -0.114 4.442 4.556 0.000 0.000 0.231 12 H C -0.650 174.671 175.328 -0.011 0.000 1.148 12 H CA 0.582 56.626 56.048 -0.007 0.000 1.155 12 H CB -1.749 28.013 29.762 -0.000 0.000 1.210 12 H HN 0.213 nan 8.280 nan 0.000 0.317 13 V N 2.233 122.166 119.914 0.031 0.000 2.347 13 V HA 0.377 4.497 4.120 0.000 0.000 0.280 13 V C 1.014 177.083 176.094 -0.043 0.000 1.021 13 V CA -0.480 61.826 62.300 0.009 0.000 0.847 13 V CB 1.937 33.760 31.823 -0.000 0.000 0.990 13 V HN 0.130 nan 8.190 nan 0.000 0.444 14 I N 3.675 124.204 120.570 -0.069 0.000 2.488 14 I HA 0.486 4.656 4.170 0.000 0.000 0.299 14 I C 0.233 176.197 176.117 -0.255 0.000 0.984 14 I CA -0.032 61.144 61.300 -0.207 0.000 1.250 14 I CB 1.858 39.683 38.000 -0.292 0.000 1.389 14 I HN 0.506 nan 8.210 nan 0.000 0.488 15 T N 4.454 118.806 114.554 -0.337 0.000 2.930 15 T HA 0.403 4.753 4.350 0.000 0.000 0.313 15 T C -0.867 173.665 174.700 -0.280 0.000 1.019 15 T CA -0.495 61.470 62.100 -0.226 0.000 1.004 15 T CB 0.184 68.993 68.868 -0.097 0.000 0.987 15 T HN 0.136 nan 8.240 nan 0.000 0.456 16 Y N 1.373 121.674 120.300 0.002 0.000 2.316 16 Y HA 0.595 5.145 4.550 0.000 0.000 0.331 16 Y C 1.075 176.974 175.900 -0.002 0.000 1.083 16 Y CA -0.331 57.770 58.100 0.001 0.000 1.206 16 Y CB 1.089 39.551 38.460 0.003 0.000 1.195 16 Y HN 0.471 nan 8.280 nan 0.000 0.497 17 S N 2.506 118.283 115.700 0.127 0.000 2.627 17 S HA 0.742 5.212 4.470 0.000 0.000 0.283 17 S C -1.935 172.701 174.600 0.059 0.000 1.127 17 S CA -0.610 57.631 58.200 0.069 0.000 0.863 17 S CB 1.674 64.890 63.200 0.026 0.000 1.121 17 S HN 0.443 nan 8.310 nan 0.000 0.479 18 L N 1.774 123.020 121.223 0.038 0.000 2.431 18 L HA 0.612 4.952 4.340 0.000 0.000 0.266 18 L C -0.088 176.799 176.870 0.028 0.000 0.978 18 L CA -0.242 54.618 54.840 0.033 0.000 0.822 18 L CB 1.964 44.039 42.059 0.026 0.000 1.310 18 L HN 0.661 nan 8.230 nan 0.000 0.409 19 S N 5.377 121.105 115.700 0.046 0.000 2.549 19 S HA 0.224 4.694 4.470 0.000 0.000 0.286 19 S C -1.490 173.148 174.600 0.062 0.000 1.314 19 S CA -0.492 57.755 58.200 0.080 0.000 1.062 19 S CB 0.557 63.827 63.200 0.116 0.000 0.865 19 S HN 0.628 nan 8.310 nan 0.000 0.498 20 P HA -0.066 nan 4.420 nan 0.000 0.222 20 P C 0.734 177.924 177.300 -0.184 0.000 1.147 20 P CA 1.141 64.170 63.100 -0.119 0.000 0.790 20 P CB -0.103 31.466 31.700 -0.218 0.000 0.780 21 F N 0.284 120.215 119.950 -0.031 0.000 2.811 21 F HA 0.068 4.595 4.527 0.000 0.000 0.301 21 F C 2.110 177.897 175.800 -0.022 0.000 1.151 21 F CA 0.695 58.679 58.000 -0.025 0.000 1.412 21 F CB -0.182 38.806 39.000 -0.020 0.000 1.113 21 F HN -0.091 nan 8.300 nan 0.000 0.579 22 E N -0.240 120.021 120.200 0.101 0.000 2.465 22 E HA 0.070 4.420 4.350 0.000 0.000 0.209 22 E C 0.566 177.175 176.600 0.013 0.000 0.951 22 E CA 0.153 56.588 56.400 0.059 0.000 0.997 22 E CB 0.415 30.149 29.700 0.055 0.000 1.025 22 E HN 0.495 nan 8.360 nan 0.000 0.500 23 Q N 0.844 120.633 119.800 -0.019 0.000 2.445 23 Q HA 0.499 4.839 4.340 0.000 0.000 0.281 23 Q C -0.125 175.830 176.000 -0.074 0.000 1.101 23 Q CA -1.061 54.716 55.803 -0.043 0.000 0.833 23 Q CB 1.599 30.308 28.738 -0.047 0.000 1.416 23 Q HN -0.117 nan 8.270 nan 0.000 0.451 24 R N -0.529 119.923 120.500 -0.080 0.000 2.457 24 R HA 0.603 4.943 4.340 0.000 0.000 0.284 24 R C 0.112 176.315 176.300 -0.162 0.000 1.024 24 R CA 0.113 56.157 56.100 -0.092 0.000 1.025 24 R CB 1.046 31.314 30.300 -0.053 0.000 1.063 24 R HN 0.744 nan 8.270 nan 0.000 0.493 25 A N 2.832 125.502 122.820 -0.250 0.000 2.066 25 A HA 0.073 4.393 4.320 0.000 0.000 0.218 25 A C 0.138 177.243 177.584 -0.798 0.000 1.157 25 A CA 0.405 52.110 52.037 -0.553 0.000 0.670 25 A CB -0.196 18.360 19.000 -0.739 0.000 0.804 25 A HN 0.649 nan 8.150 nan 0.000 0.453 26 F N 0.266 120.144 119.950 -0.121 0.000 2.622 26 F HA 0.328 4.855 4.527 0.000 0.000 0.338 26 F C -2.708 173.047 175.800 -0.076 0.000 1.334 26 F CA -2.511 55.425 58.000 -0.106 0.000 1.179 26 F CB 1.000 39.844 39.000 -0.260 0.000 1.471 26 F HN -0.061 nan 8.300 nan 0.000 0.576 27 P HA 0.150 nan 4.420 nan 0.000 0.276 27 P C -0.500 176.772 177.300 -0.047 0.000 1.253 27 P CA 0.065 63.082 63.100 -0.139 0.000 0.766 27 P CB 0.090 31.704 31.700 -0.143 0.000 0.845 28 H N -0.051 119.076 119.070 0.094 0.000 2.604 28 H HA -0.247 4.309 4.556 0.000 0.000 0.321 28 H C 0.514 175.876 175.328 0.056 0.000 1.132 28 H CA 0.228 56.322 56.048 0.077 0.000 1.129 28 H CB -2.233 27.557 29.762 0.047 0.000 1.526 28 H HN 0.511 nan 8.280 nan 0.000 0.415 29 Y N -0.030 120.244 120.300 -0.044 0.000 2.165 29 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 29 Y C 1.605 177.302 175.900 -0.338 0.000 1.155 29 Y CA 1.867 59.808 58.100 -0.265 0.000 1.164 29 Y CB -0.017 38.114 38.460 -0.548 0.000 0.978 29 Y HN 0.333 nan 8.280 nan 0.000 0.513 30 F N -1.611 118.381 119.950 0.070 0.000 2.437 30 F HA -0.012 4.515 4.527 0.000 0.000 0.288 30 F C 2.408 178.202 175.800 -0.009 0.000 1.085 30 F CA 0.755 58.739 58.000 -0.027 0.000 1.430 30 F CB -0.984 38.036 39.000 0.034 0.000 1.120 30 F HN -0.175 nan 8.300 nan 0.000 0.556 31 S N 1.002 116.830 115.700 0.213 0.000 2.389 31 S HA -0.263 4.207 4.470 0.000 0.000 0.229 31 S C 1.853 176.480 174.600 0.044 0.000 1.048 31 S CA 1.810 60.083 58.200 0.122 0.000 1.117 31 S CB -0.491 62.787 63.200 0.131 0.000 1.020 31 S HN 0.364 nan 8.310 nan 0.000 0.430 32 K N 0.630 121.052 120.400 0.036 0.000 2.284 32 K HA 0.150 4.470 4.320 0.000 0.000 0.198 32 K C 2.408 178.991 176.600 -0.029 0.000 1.048 32 K CA 0.544 56.828 56.287 -0.005 0.000 0.987 32 K CB -0.353 32.148 32.500 0.002 0.000 0.800 32 K HN 0.390 nan 8.250 nan 0.000 0.486 33 G N 2.758 111.513 108.800 -0.075 0.000 2.587 33 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 33 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 33 G C 1.483 176.323 174.900 -0.098 0.000 1.240 33 G CA 1.095 46.088 45.100 -0.178 0.000 0.794 33 G HN 0.320 nan 8.290 nan 0.000 0.580 34 I N 1.823 122.372 120.570 -0.036 0.000 2.151 34 I HA -0.133 4.037 4.170 0.000 0.000 0.243 34 I C -0.053 176.059 176.117 -0.007 0.000 1.080 34 I CA 1.576 62.876 61.300 -0.001 0.000 1.339 34 I CB -0.646 37.380 38.000 0.043 0.000 1.039 34 I HN 0.140 nan 8.210 nan 0.000 0.409 35 P HA -0.201 nan 4.420 nan 0.000 0.216 35 P C 1.291 178.584 177.300 -0.011 0.000 1.157 35 P CA 1.861 64.957 63.100 -0.007 0.000 0.880 35 P CB -0.351 31.344 31.700 -0.009 0.000 0.791 36 N N -0.569 118.120 118.700 -0.018 0.000 2.069 36 N HA -0.145 4.595 4.740 0.000 0.000 0.191 36 N C 1.815 177.317 175.510 -0.015 0.000 1.031 36 N CA 1.518 54.557 53.050 -0.018 0.000 0.852 36 N CB -0.943 37.529 38.487 -0.026 0.000 1.018 36 N HN 0.012 nan 8.380 nan 0.000 0.423 37 V N 1.515 121.417 119.914 -0.020 0.000 2.407 37 V HA -0.154 3.966 4.120 0.000 0.000 0.248 37 V C 2.218 178.310 176.094 -0.004 0.000 1.055 37 V CA 1.228 63.521 62.300 -0.012 0.000 1.049 37 V CB -0.414 31.400 31.823 -0.014 0.000 0.662 37 V HN 0.209 nan 8.190 nan 0.000 0.455 38 L N -0.194 121.027 121.223 -0.003 0.000 1.989 38 L HA -0.165 4.175 4.340 0.000 0.000 0.211 38 L C 3.000 179.870 176.870 0.001 0.000 1.071 38 L CA 2.334 57.174 54.840 -0.000 0.000 0.749 38 L CB -0.887 41.171 42.059 -0.001 0.000 0.890 38 L HN 0.293 nan 8.230 nan 0.000 0.431 39 R N 0.422 120.921 120.500 -0.001 0.000 2.103 39 R HA -0.177 4.163 4.340 0.000 0.000 0.242 39 R C 2.458 178.759 176.300 0.002 0.000 1.142 39 R CA 1.664 57.764 56.100 -0.000 0.000 0.960 39 R CB -0.140 30.159 30.300 -0.002 0.000 0.858 39 R HN 0.383 nan 8.270 nan 0.000 0.439 40 R N -0.898 119.603 120.500 0.002 0.000 2.092 40 R HA -0.046 4.294 4.340 0.000 0.000 0.231 40 R C 2.251 178.557 176.300 0.009 0.000 1.119 40 R CA 1.765 57.868 56.100 0.005 0.000 0.970 40 R CB -0.408 29.895 30.300 0.005 0.000 0.864 40 R HN 0.279 nan 8.270 nan 0.000 0.440 41 T N 0.969 115.529 114.554 0.009 0.000 2.674 41 T HA -0.186 4.164 4.350 0.000 0.000 0.265 41 T C 1.832 176.540 174.700 0.013 0.000 1.039 41 T CA 1.394 63.501 62.100 0.012 0.000 1.150 41 T CB -0.239 68.635 68.868 0.009 0.000 0.864 41 T HN 0.286 nan 8.240 nan 0.000 0.427 42 R N 1.150 121.655 120.500 0.009 0.000 2.083 42 R HA -0.093 4.247 4.340 0.000 0.000 0.237 42 R C 2.605 178.911 176.300 0.010 0.000 1.137 42 R CA 1.547 57.652 56.100 0.008 0.000 0.951 42 R CB -0.568 29.735 30.300 0.005 0.000 0.851 42 R HN 0.391 nan 8.270 nan 0.000 0.434 43 A N 0.049 122.874 122.820 0.009 0.000 2.024 43 A HA -0.195 4.125 4.320 0.000 0.000 0.220 43 A C 2.284 179.876 177.584 0.012 0.000 1.164 43 A CA 1.580 53.623 52.037 0.009 0.000 0.643 43 A CB -0.625 18.380 19.000 0.008 0.000 0.806 43 A HN 0.769 nan 8.150 nan 0.000 0.451 44 C N -2.016 117.294 119.300 0.017 0.000 3.392 44 C HA 0.463 4.923 4.460 0.000 0.000 0.301 44 C C 2.181 177.189 174.990 0.030 0.000 1.354 44 C CA -0.005 59.026 59.018 0.023 0.000 1.732 44 C CB -1.317 26.439 27.740 0.027 0.000 2.269 44 C HN 0.586 nan 8.230 nan 0.000 0.673 45 I N 1.361 121.948 120.570 0.028 0.000 2.163 45 I HA -0.164 4.006 4.170 0.000 0.000 0.243 45 I C 2.376 178.513 176.117 0.034 0.000 1.085 45 I CA 1.847 63.168 61.300 0.036 0.000 1.347 45 I CB -0.819 37.198 38.000 0.028 0.000 1.044 45 I HN 0.223 nan 8.210 nan 0.000 0.408 46 L N 0.404 121.640 121.223 0.021 0.000 2.353 46 L HA -0.123 4.217 4.340 0.000 0.000 0.220 46 L C 2.651 179.527 176.870 0.010 0.000 1.133 46 L CA 1.267 56.115 54.840 0.015 0.000 0.798 46 L CB -0.479 41.585 42.059 0.009 0.000 0.922 46 L HN 0.288 nan 8.230 nan 0.000 0.445 47 R N -1.835 118.673 120.500 0.013 0.000 2.195 47 R HA 0.053 4.393 4.340 0.000 0.000 0.197 47 R C 1.987 178.288 176.300 0.002 0.000 0.990 47 R CA 0.302 56.404 56.100 0.002 0.000 1.048 47 R CB -0.024 30.279 30.300 0.004 0.000 0.997 47 R HN 0.053 nan 8.270 nan 0.000 0.502 48 V N 0.630 120.567 119.914 0.038 0.000 2.436 48 V HA 0.055 4.175 4.120 0.000 0.000 0.240 48 V C 2.279 178.455 176.094 0.137 0.000 1.040 48 V CA 1.623 63.975 62.300 0.086 0.000 1.052 48 V CB -0.526 31.383 31.823 0.145 0.000 0.707 48 V HN 0.315 nan 8.190 nan 0.000 0.469 49 A N 1.106 124.012 122.820 0.143 0.000 1.865 49 A HA -0.136 4.184 4.320 0.000 0.000 0.217 49 A C 0.563 178.218 177.584 0.119 0.000 1.191 49 A CA 2.263 54.404 52.037 0.173 0.000 0.623 49 A CB -2.081 16.985 19.000 0.109 0.000 0.826 49 A HN 0.509 nan 8.150 nan 0.000 0.444 50 P HA -0.172 nan 4.420 nan 0.000 0.218 50 P C -1.416 175.883 177.300 -0.001 0.000 1.154 50 P CA 2.291 65.404 63.100 0.022 0.000 0.872 50 P CB -0.894 30.805 31.700 -0.001 0.000 0.790 51 P HA -0.090 nan 4.420 nan 0.000 0.217 51 P C 1.231 178.468 177.300 -0.106 0.000 1.151 51 P CA 1.073 64.065 63.100 -0.180 0.000 0.828 51 P CB -0.453 30.994 31.700 -0.422 0.000 0.788 52 F N -0.012 120.004 119.950 0.111 0.000 2.113 52 F HA -0.129 4.398 4.527 0.000 0.000 0.297 52 F C 2.408 178.364 175.800 0.260 0.000 1.103 52 F CA 1.185 59.292 58.000 0.178 0.000 1.248 52 F CB -1.797 37.268 39.000 0.109 0.000 0.999 52 F HN -0.211 nan 8.300 nan 0.000 0.475 53 V N -0.311 119.791 119.914 0.313 0.000 2.407 53 V HA -0.159 3.961 4.120 0.000 0.000 0.248 53 V C 2.306 178.552 176.094 0.252 0.000 1.055 53 V CA 1.689 64.130 62.300 0.236 0.000 1.049 53 V CB -1.305 30.574 31.823 0.093 0.000 0.662 53 V HN 0.207 nan 8.190 nan 0.000 0.455 54 A N 0.315 123.249 122.820 0.190 0.000 1.908 54 A HA -0.178 4.142 4.320 0.000 0.000 0.218 54 A C 2.153 179.859 177.584 0.204 0.000 1.181 54 A CA 2.150 54.276 52.037 0.148 0.000 0.627 54 A CB -0.977 18.075 19.000 0.085 0.000 0.818 54 A HN 0.904 nan 8.150 nan 0.000 0.445 55 F N -0.926 119.116 119.950 0.154 0.000 2.084 55 F HA -0.185 4.342 4.527 0.000 0.000 0.296 55 F C 2.145 178.093 175.800 0.245 0.000 1.111 55 F CA 1.981 60.089 58.000 0.180 0.000 1.224 55 F CB -0.634 38.486 39.000 0.200 0.000 0.991 55 F HN 0.327 nan 8.300 nan 0.000 0.471 56 Y N 1.497 121.745 120.300 -0.087 0.000 2.102 56 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 56 Y C 1.984 177.845 175.900 -0.065 0.000 1.178 56 Y CA 2.321 60.313 58.100 -0.181 0.000 1.146 56 Y CB -0.767 37.727 38.460 0.058 0.000 0.968 56 Y HN 0.189 nan 8.280 nan 0.000 0.504 57 L N -1.176 120.204 121.223 0.262 0.000 2.017 57 L HA -0.212 4.128 4.340 0.000 0.000 0.208 57 L C 2.335 179.234 176.870 0.049 0.000 1.073 57 L CA 1.288 56.237 54.840 0.182 0.000 0.745 57 L CB -0.973 41.186 42.059 0.166 0.000 0.894 57 L HN 0.105 nan 8.230 nan 0.000 0.432 58 V N -0.907 119.012 119.914 0.008 0.000 2.759 58 V HA -0.293 3.827 4.120 0.000 0.000 0.256 58 V C 2.168 178.264 176.094 0.004 0.000 1.080 58 V CA 1.583 63.896 62.300 0.022 0.000 1.101 58 V CB -0.770 31.069 31.823 0.027 0.000 0.698 58 V HN 0.440 nan 8.190 nan 0.000 0.477 59 Y N 2.195 122.287 120.300 -0.347 0.000 2.153 59 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 59 Y C 2.766 178.504 175.900 -0.270 0.000 1.127 59 Y CA 2.142 59.986 58.100 -0.427 0.000 1.131 59 Y CB -0.595 37.343 38.460 -0.870 0.000 0.995 59 Y HN 0.365 nan 8.280 nan 0.000 0.505 60 T N -1.972 112.313 114.554 -0.449 0.000 2.821 60 T HA -0.238 4.112 4.350 0.000 0.000 0.267 60 T C 1.595 176.163 174.700 -0.220 0.000 1.046 60 T CA 1.145 62.986 62.100 -0.432 0.000 1.139 60 T CB -1.190 67.511 68.868 -0.278 0.000 0.871 60 T HN 0.686 nan 8.240 nan 0.000 0.454 61 W N 2.587 123.754 121.300 -0.220 0.000 2.352 61 W HA 0.060 4.720 4.660 0.000 0.000 0.322 61 W C 2.595 179.031 176.519 -0.138 0.000 1.208 61 W CA 1.552 58.819 57.345 -0.130 0.000 1.286 61 W CB -0.913 28.500 29.460 -0.078 0.000 1.167 61 W HN 0.265 nan 8.180 nan 0.000 0.469 62 G N -0.454 108.466 108.800 0.200 0.000 2.507 62 G HA2 -0.335 3.625 3.960 0.000 0.000 0.221 62 G HA3 -0.335 3.625 3.960 0.000 0.000 0.221 62 G C 1.388 176.131 174.900 -0.261 0.000 1.119 62 G CA 1.755 46.850 45.100 -0.007 0.000 0.751 62 G HN 0.363 nan 8.290 nan 0.000 0.574 63 T N 0.294 114.650 114.554 -0.331 0.000 2.770 63 T HA -0.072 4.278 4.350 0.000 0.000 0.263 63 T C 2.483 177.059 174.700 -0.207 0.000 1.039 63 T CA 1.442 63.365 62.100 -0.295 0.000 1.142 63 T CB -0.163 68.412 68.868 -0.489 0.000 0.868 63 T HN 0.375 nan 8.240 nan 0.000 0.435 64 Q N 0.303 119.919 119.800 -0.307 0.000 2.084 64 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 64 Q C 2.365 178.150 176.000 -0.359 0.000 0.978 64 Q CA 1.447 57.076 55.803 -0.290 0.000 0.844 64 Q CB -0.121 28.448 28.738 -0.282 0.000 0.898 64 Q HN 0.412 nan 8.270 nan 0.000 0.426 65 E N 0.389 120.228 120.200 -0.603 0.000 2.150 65 E HA -0.185 4.165 4.350 0.000 0.000 0.193 65 E C 1.435 177.861 176.600 -0.290 0.000 0.985 65 E CA 0.829 56.869 56.400 -0.600 0.000 0.814 65 E CB -0.231 28.784 29.700 -1.142 0.000 0.752 65 E HN 0.334 nan 8.360 nan 0.000 0.466 66 F N 1.351 121.093 119.950 -0.345 0.000 2.060 66 F HA -0.043 4.484 4.527 0.000 0.000 0.295 66 F C 1.993 177.691 175.800 -0.170 0.000 1.120 66 F CA 1.991 59.863 58.000 -0.213 0.000 1.205 66 F CB -0.504 38.388 39.000 -0.180 0.000 0.986 66 F HN 0.023 nan 8.300 nan 0.000 0.470 67 E N 0.138 120.146 120.200 -0.320 0.000 2.085 67 E HA -0.226 4.124 4.350 0.000 0.000 0.194 67 E C 1.962 178.378 176.600 -0.306 0.000 0.994 67 E CA 1.446 57.622 56.400 -0.373 0.000 0.801 67 E CB -0.148 29.450 29.700 -0.170 0.000 0.743 67 E HN 0.410 nan 8.360 nan 0.000 0.453 68 K N 0.064 120.319 120.400 -0.242 0.000 2.459 68 K HA 0.037 4.357 4.320 0.000 0.000 0.193 68 K C 1.933 178.423 176.600 -0.182 0.000 1.030 68 K CA 0.203 56.375 56.287 -0.191 0.000 1.026 68 K CB 0.295 32.697 32.500 -0.163 0.000 0.809 68 K HN -0.061 nan 8.250 nan 0.000 0.504 69 S N 0.928 116.496 115.700 -0.219 0.000 2.501 69 S HA 0.041 4.511 4.470 0.000 0.000 0.220 69 S C 0.892 175.387 174.600 -0.176 0.000 0.997 69 S CA 0.416 58.514 58.200 -0.170 0.000 0.919 69 S CB 0.215 63.326 63.200 -0.148 0.000 0.778 69 S HN 0.128 nan 8.310 nan 0.000 0.523 70 K N 1.985 122.239 120.400 -0.243 0.000 3.101 70 K HA 0.277 4.597 4.320 0.000 0.000 0.229 70 K C -0.476 176.029 176.600 -0.159 0.000 1.232 70 K CA -0.087 56.069 56.287 -0.218 0.000 1.210 70 K CB 0.322 32.630 32.500 -0.320 0.000 1.284 70 K HN 0.356 nan 8.250 nan 0.000 0.448 71 R N -0.023 120.403 120.500 -0.123 0.000 2.734 71 R HA 0.456 4.796 4.340 0.000 0.000 0.271 71 R C -1.235 175.021 176.300 -0.072 0.000 1.021 71 R CA -1.202 54.843 56.100 -0.092 0.000 0.893 71 R CB 1.305 31.550 30.300 -0.092 0.000 1.244 71 R HN -0.175 nan 8.270 nan 0.000 0.464 72 K N 0.211 120.577 120.400 -0.056 0.000 2.502 72 K HA 0.377 4.697 4.320 0.000 0.000 0.257 72 K C -0.853 175.725 176.600 -0.037 0.000 0.938 72 K CA -0.646 55.614 56.287 -0.044 0.000 0.819 72 K CB 1.956 34.433 32.500 -0.038 0.000 1.333 72 K HN 0.587 nan 8.250 nan 0.000 0.434 73 N N 1.068 119.750 118.700 -0.031 0.000 2.205 73 N HA 0.409 5.149 4.740 0.000 0.000 0.214 73 N C -1.588 173.910 175.510 -0.020 0.000 1.196 73 N CA -0.129 52.906 53.050 -0.025 0.000 1.092 73 N CB -0.408 38.064 38.487 -0.024 0.000 1.422 73 N HN 0.507 nan 8.380 nan 0.000 0.483 74 P HA 0.393 nan 4.420 nan 0.000 0.286 74 P C -0.712 176.579 177.300 -0.014 0.000 1.293 74 P CA 0.050 63.142 63.100 -0.014 0.000 0.770 74 P CB -0.004 31.689 31.700 -0.011 0.000 1.206 75 A N 0.000 122.813 122.820 -0.011 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 75 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486