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 1i6v_1_E DATA FIRST_RESID 1 DATA SEQUENCE MAEPGIDKLF GMVDSKYRLT VVVAKRAQQL LRHRFKNTVL EPEERPKMRT DATA SEQUENCE LEGLYDDPNA VTWAMKELLT GRLFFGENLV PEDRLQKEME RLYPTEEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 A N -0.616 122.195 122.820 -0.015 0.000 2.493 2 A HA 0.763 5.083 4.320 0.000 0.000 0.165 2 A C -0.633 176.932 177.584 -0.031 0.000 1.265 2 A CA 0.488 52.514 52.037 -0.018 0.000 2.312 2 A CB -0.067 18.924 19.000 -0.015 0.000 2.748 2 A HN 0.559 nan 8.150 nan 0.000 1.115 3 E N -0.107 120.066 120.200 -0.045 0.000 2.469 3 E HA 0.446 4.796 4.350 0.000 0.000 0.246 3 E C -2.337 174.227 176.600 -0.060 0.000 0.969 3 E CA -1.810 54.556 56.400 -0.057 0.000 0.881 3 E CB -0.561 29.094 29.700 -0.075 0.000 1.320 3 E HN 0.158 nan 8.360 nan 0.000 0.421 4 P HA 0.138 nan 4.420 nan 0.000 0.271 4 P C -0.188 177.074 177.300 -0.064 0.000 1.601 4 P CA 0.686 63.747 63.100 -0.065 0.000 0.856 4 P CB -0.540 31.116 31.700 -0.073 0.000 1.820 5 G N 0.506 109.268 108.800 -0.062 0.000 2.356 5 G HA2 -0.214 3.746 3.960 0.000 0.000 0.233 5 G HA3 -0.214 3.746 3.960 0.000 0.000 0.233 5 G C 0.805 175.652 174.900 -0.089 0.000 1.105 5 G CA -0.484 44.582 45.100 -0.057 0.000 0.861 5 G HN 0.213 nan 8.290 nan 0.000 0.493 6 I N 0.441 120.936 120.570 -0.126 0.000 2.113 6 I HA -0.206 3.964 4.170 0.000 0.000 0.242 6 I C 2.441 178.437 176.117 -0.203 0.000 1.064 6 I CA 2.269 63.414 61.300 -0.258 0.000 1.320 6 I CB -0.752 37.098 38.000 -0.250 0.000 1.028 6 I HN 0.349 nan 8.210 nan 0.000 0.406 7 D N 1.091 121.481 120.400 -0.018 0.000 2.149 7 D HA -0.217 4.423 4.640 0.000 0.000 0.194 7 D C 2.122 178.461 176.300 0.065 0.000 1.001 7 D CA 1.480 55.537 54.000 0.094 0.000 0.849 7 D CB -0.067 40.778 40.800 0.075 0.000 0.939 7 D HN 0.498 nan 8.370 nan 0.000 0.449 8 K N 0.364 120.767 120.400 0.005 0.000 2.057 8 K HA -0.102 4.218 4.320 0.000 0.000 0.207 8 K C 2.441 179.047 176.600 0.010 0.000 1.049 8 K CA 0.758 57.050 56.287 0.009 0.000 0.931 8 K CB -0.173 32.321 32.500 -0.009 0.000 0.714 8 K HN 0.186 nan 8.250 nan 0.000 0.440 9 L N -0.076 121.113 121.223 -0.057 0.000 2.005 9 L HA -0.080 4.260 4.340 0.000 0.000 0.207 9 L C 2.282 179.172 176.870 0.033 0.000 1.072 9 L CA 1.261 56.063 54.840 -0.062 0.000 0.744 9 L CB -0.646 41.294 42.059 -0.199 0.000 0.895 9 L HN 0.089 nan 8.230 nan 0.000 0.433 10 F N 0.610 120.561 119.950 0.001 0.000 2.481 10 F HA -0.178 4.349 4.527 0.000 0.000 0.297 10 F C 2.216 178.015 175.800 -0.001 0.000 1.095 10 F CA 0.258 58.254 58.000 -0.008 0.000 1.465 10 F CB -0.315 38.677 39.000 -0.014 0.000 1.098 10 F HN 0.156 nan 8.300 nan 0.000 0.585 11 G N -0.035 108.875 108.800 0.182 0.000 2.471 11 G HA2 -0.114 3.846 3.960 0.000 0.000 0.211 11 G HA3 -0.114 3.846 3.960 0.000 0.000 0.211 11 G C 1.503 176.460 174.900 0.094 0.000 1.194 11 G CA 0.211 45.379 45.100 0.113 0.000 0.816 11 G HN 0.089 nan 8.290 nan 0.000 0.545 12 M N 0.855 120.512 119.600 0.096 0.000 2.800 12 M HA -0.105 4.375 4.480 0.000 0.000 0.271 12 M C 1.820 178.164 176.300 0.073 0.000 1.059 12 M CA 1.439 56.802 55.300 0.105 0.000 1.071 12 M CB -1.300 31.386 32.600 0.143 0.000 1.227 12 M HN 0.151 nan 8.290 nan 0.000 0.505 13 V N 0.088 120.027 119.914 0.042 0.000 3.484 13 V HA -0.072 4.048 4.120 0.000 0.000 0.304 13 V C 0.932 177.025 176.094 -0.002 0.000 1.116 13 V CA 0.285 62.555 62.300 -0.051 0.000 1.187 13 V CB 0.070 31.859 31.823 -0.057 0.000 1.062 13 V HN 0.619 nan 8.190 nan 0.000 0.489 14 D N 0.278 120.658 120.400 -0.034 0.000 2.652 14 D HA 0.005 4.645 4.640 0.000 0.000 0.261 14 D C 1.203 177.508 176.300 0.007 0.000 1.024 14 D CA 0.726 54.721 54.000 -0.009 0.000 0.958 14 D CB 0.086 40.872 40.800 -0.023 0.000 1.113 14 D HN 0.608 nan 8.370 nan 0.000 0.471 15 S N 0.776 116.485 115.700 0.013 0.000 2.400 15 S HA 0.112 4.582 4.470 0.000 0.000 0.295 15 S C 1.005 175.685 174.600 0.134 0.000 1.113 15 S CA -0.548 57.694 58.200 0.070 0.000 1.064 15 S CB 0.792 64.027 63.200 0.059 0.000 0.990 15 S HN 0.264 nan 8.310 nan 0.000 0.502 16 K N 4.018 124.482 120.400 0.106 0.000 2.277 16 K HA -0.228 4.092 4.320 0.000 0.000 0.206 16 K C 0.357 176.982 176.600 0.041 0.000 1.044 16 K CA 2.013 58.305 56.287 0.008 0.000 0.932 16 K CB -0.226 32.102 32.500 -0.287 0.000 0.726 16 K HN 0.797 nan 8.250 nan 0.000 0.473 17 Y N 0.055 120.372 120.300 0.029 0.000 2.544 17 Y HA 0.041 4.591 4.550 0.000 0.000 0.286 17 Y C 2.353 178.268 175.900 0.024 0.000 1.141 17 Y CA 0.621 58.743 58.100 0.036 0.000 1.299 17 Y CB -0.229 38.237 38.460 0.009 0.000 1.030 17 Y HN 0.099 nan 8.280 nan 0.000 0.543 18 R N 0.707 121.290 120.500 0.139 0.000 2.092 18 R HA -0.176 4.165 4.340 0.000 0.000 0.226 18 R C 2.202 178.511 176.300 0.016 0.000 1.140 18 R CA 1.645 57.758 56.100 0.022 0.000 0.910 18 R CB -0.868 29.387 30.300 -0.076 0.000 0.822 18 R HN 0.283 nan 8.270 nan 0.000 0.433 19 L N 1.004 122.242 121.223 0.026 0.000 2.054 19 L HA -0.272 4.068 4.340 0.000 0.000 0.220 19 L C 1.973 178.867 176.870 0.040 0.000 1.081 19 L CA 2.636 57.499 54.840 0.039 0.000 0.780 19 L CB -1.146 40.949 42.059 0.060 0.000 0.893 19 L HN 0.391 nan 8.230 nan 0.000 0.438 20 T N -0.880 113.703 114.554 0.048 0.000 2.635 20 T HA -0.210 4.140 4.350 0.000 0.000 0.267 20 T C 1.925 176.652 174.700 0.045 0.000 1.040 20 T CA 2.008 64.125 62.100 0.028 0.000 1.156 20 T CB -0.546 68.324 68.868 0.003 0.000 0.863 20 T HN 0.272 nan 8.240 nan 0.000 0.430 21 V N 0.815 120.767 119.914 0.063 0.000 2.295 21 V HA -0.134 3.986 4.120 0.000 0.000 0.246 21 V C 2.634 178.770 176.094 0.070 0.000 1.049 21 V CA 1.316 63.655 62.300 0.066 0.000 1.024 21 V CB -0.657 31.208 31.823 0.070 0.000 0.648 21 V HN 0.297 nan 8.190 nan 0.000 0.447 22 V N -0.583 119.379 119.914 0.081 0.000 2.307 22 V HA -0.206 3.914 4.120 0.000 0.000 0.245 22 V C 2.441 178.603 176.094 0.113 0.000 1.045 22 V CA 1.857 64.236 62.300 0.132 0.000 1.024 22 V CB -0.205 31.753 31.823 0.225 0.000 0.651 22 V HN 0.387 nan 8.190 nan 0.000 0.449 23 V N 0.068 120.035 119.914 0.088 0.000 2.392 23 V HA -0.290 3.830 4.120 0.000 0.000 0.249 23 V C 2.586 178.714 176.094 0.056 0.000 1.059 23 V CA 2.041 64.381 62.300 0.067 0.000 1.051 23 V CB -0.868 30.976 31.823 0.034 0.000 0.658 23 V HN 0.581 nan 8.190 nan 0.000 0.455 24 A N -0.452 122.399 122.820 0.051 0.000 1.841 24 A HA -0.215 4.105 4.320 0.000 0.000 0.214 24 A C 2.362 179.972 177.584 0.042 0.000 1.195 24 A CA 1.951 54.013 52.037 0.042 0.000 0.611 24 A CB -0.587 18.437 19.000 0.041 0.000 0.835 24 A HN 0.358 nan 8.150 nan 0.000 0.443 25 K N -0.126 120.304 120.400 0.052 0.000 2.057 25 K HA -0.179 4.141 4.320 0.000 0.000 0.207 25 K C 2.166 178.794 176.600 0.048 0.000 1.049 25 K CA 1.666 57.983 56.287 0.050 0.000 0.931 25 K CB -0.395 32.140 32.500 0.059 0.000 0.714 25 K HN 0.296 nan 8.250 nan 0.000 0.440 26 R N 1.047 121.581 120.500 0.058 0.000 2.148 26 R HA -0.127 4.213 4.340 0.000 0.000 0.230 26 R C 2.106 178.426 176.300 0.033 0.000 1.120 26 R CA 2.570 58.700 56.100 0.051 0.000 0.902 26 R CB -1.344 28.996 30.300 0.067 0.000 0.839 26 R HN 0.191 nan 8.270 nan 0.000 0.431 27 A N 0.223 123.065 122.820 0.036 0.000 1.986 27 A HA -0.196 4.124 4.320 0.000 0.000 0.220 27 A C 1.673 179.257 177.584 -0.000 0.000 1.171 27 A CA 1.594 53.642 52.037 0.019 0.000 0.640 27 A CB -0.636 18.386 19.000 0.036 0.000 0.811 27 A HN 0.629 nan 8.150 nan 0.000 0.451 28 Q N -1.126 118.681 119.800 0.013 0.000 2.945 28 Q HA 0.224 4.564 4.340 0.000 0.000 0.323 28 Q C 0.325 176.341 176.000 0.027 0.000 1.188 28 Q CA 0.306 56.112 55.803 0.007 0.000 0.929 28 Q CB -0.025 28.721 28.738 0.015 0.000 1.531 28 Q HN 0.581 nan 8.270 nan 0.000 0.444 29 Q N -1.043 118.774 119.800 0.027 0.000 1.215 29 Q HA 0.065 4.405 4.340 0.000 0.000 0.124 29 Q C -0.642 175.376 176.000 0.029 0.000 0.623 29 Q CA 0.109 55.952 55.803 0.065 0.000 0.593 29 Q CB -0.357 28.412 28.738 0.052 0.000 1.044 29 Q HN 0.507 nan 8.270 nan 0.000 0.319 30 L N 0.067 121.282 121.223 -0.014 0.000 2.589 30 L HA 0.293 4.633 4.340 0.000 0.000 0.146 30 L C 0.795 177.607 176.870 -0.096 0.000 1.557 30 L CA 0.410 55.208 54.840 -0.071 0.000 3.084 30 L CB -0.324 41.681 42.059 -0.090 0.000 3.028 30 L HN 0.262 nan 8.230 nan 0.000 0.925 31 L N 0.748 121.865 121.223 -0.176 0.000 2.955 31 L HA -0.065 4.275 4.340 0.000 0.000 0.260 31 L C 2.060 178.867 176.870 -0.105 0.000 1.146 31 L CA 1.236 55.971 54.840 -0.175 0.000 0.905 31 L CB -1.497 40.409 42.059 -0.256 0.000 1.136 31 L HN 0.586 nan 8.230 nan 0.000 0.438 32 R N -2.836 117.617 120.500 -0.078 0.000 2.156 32 R HA 0.031 4.371 4.340 0.000 0.000 0.207 32 R C 1.577 177.767 176.300 -0.184 0.000 1.040 32 R CA 0.938 56.971 56.100 -0.112 0.000 1.013 32 R CB -0.040 30.207 30.300 -0.088 0.000 0.931 32 R HN 0.334 nan 8.270 nan 0.000 0.465 33 H N -0.928 118.112 119.070 -0.051 0.000 3.287 33 H HA 0.360 4.916 4.556 0.000 0.000 0.151 33 H C 1.570 176.864 175.328 -0.057 0.000 1.116 33 H CA 0.823 56.844 56.048 -0.044 0.000 1.132 33 H CB -0.242 29.498 29.762 -0.036 0.000 1.219 33 H HN 0.151 nan 8.280 nan 0.000 0.361 34 R N 0.063 120.625 120.500 0.103 0.000 0.882 34 R HA 0.341 4.682 4.340 0.000 0.000 0.048 34 R C 1.565 177.830 176.300 -0.058 0.000 0.434 34 R CA 2.094 58.196 56.100 0.003 0.000 2.152 34 R CB -1.670 28.617 30.300 -0.020 0.000 0.480 34 R HN 0.580 nan 8.270 nan 0.000 0.799 35 F N -3.309 116.579 119.950 -0.103 0.000 3.035 35 F HA 0.418 4.945 4.527 0.000 0.000 0.438 35 F C 1.377 177.065 175.800 -0.187 0.000 0.954 35 F CA 1.077 58.966 58.000 -0.185 0.000 0.633 35 F CB -0.807 38.099 39.000 -0.156 0.000 1.704 35 F HN 0.945 nan 8.300 nan 0.000 0.464 36 K N 1.484 121.817 120.400 -0.112 0.000 2.997 36 K HA 0.584 4.904 4.320 0.000 0.000 0.249 36 K C -0.057 176.502 176.600 -0.069 0.000 1.284 36 K CA 0.324 56.562 56.287 -0.083 0.000 1.245 36 K CB -1.289 31.180 32.500 -0.053 0.000 1.670 36 K HN 0.621 nan 8.250 nan 0.000 0.385 37 N N -0.209 118.438 118.700 -0.088 0.000 2.167 37 N HA 0.044 4.784 4.740 0.000 0.000 0.234 37 N C -0.294 175.191 175.510 -0.042 0.000 1.312 37 N CA -0.234 52.782 53.050 -0.056 0.000 0.861 37 N CB 0.989 39.443 38.487 -0.056 0.000 1.217 37 N HN 0.399 nan 8.380 nan 0.000 0.504 38 T N 0.087 114.608 114.554 -0.055 0.000 2.734 38 T HA 0.213 4.563 4.350 0.000 0.000 0.314 38 T C 1.449 176.196 174.700 0.078 0.000 1.057 38 T CA 0.246 62.365 62.100 0.030 0.000 1.047 38 T CB 1.570 70.472 68.868 0.055 0.000 0.991 38 T HN -0.160 nan 8.240 nan 0.000 0.540 39 V N 0.368 120.366 119.914 0.140 0.000 3.509 39 V HA 0.164 4.284 4.120 0.000 0.000 0.286 39 V C 0.790 176.946 176.094 0.104 0.000 1.618 39 V CA -0.015 62.340 62.300 0.090 0.000 1.088 39 V CB -0.067 31.795 31.823 0.065 0.000 0.909 39 V HN 0.701 nan 8.190 nan 0.000 0.429 40 L N 0.069 121.399 121.223 0.177 0.000 2.808 40 L HA 0.457 4.797 4.340 0.000 0.000 0.246 40 L C 2.165 179.113 176.870 0.129 0.000 1.153 40 L CA 0.823 55.736 54.840 0.123 0.000 0.956 40 L CB -0.283 41.824 42.059 0.079 0.000 1.270 40 L HN 0.348 nan 8.230 nan 0.000 0.528 41 E N 1.554 121.852 120.200 0.163 0.000 2.482 41 E HA -0.043 4.307 4.350 0.000 0.000 0.196 41 E C -0.146 176.497 176.600 0.072 0.000 1.047 41 E CA 0.470 56.953 56.400 0.137 0.000 0.869 41 E CB -1.363 28.413 29.700 0.128 0.000 0.836 41 E HN 0.504 nan 8.360 nan 0.000 0.520 42 P HA 0.073 nan 4.420 nan 0.000 0.216 42 P C 0.831 178.143 177.300 0.019 0.000 1.153 42 P CA 2.424 65.541 63.100 0.029 0.000 0.844 42 P CB 0.601 32.314 31.700 0.021 0.000 0.787 43 E N -0.689 119.518 120.200 0.011 0.000 1.916 43 E HA -0.005 4.345 4.350 0.000 0.000 0.163 43 E C 0.438 177.026 176.600 -0.021 0.000 0.816 43 E CA 0.209 56.608 56.400 -0.002 0.000 1.258 43 E CB -1.182 28.516 29.700 -0.004 0.000 2.604 43 E HN 0.637 nan 8.360 nan 0.000 0.627 44 E N -0.094 120.091 120.200 -0.024 0.000 2.723 44 E HA 0.544 4.894 4.350 0.000 0.000 0.219 44 E C 0.644 177.182 176.600 -0.103 0.000 1.060 44 E CA -0.161 56.206 56.400 -0.055 0.000 1.291 44 E CB 0.164 29.841 29.700 -0.038 0.000 1.265 44 E HN 0.473 nan 8.360 nan 0.000 0.438 45 R N 1.607 122.035 120.500 -0.120 0.000 2.428 45 R HA 0.435 4.775 4.340 0.000 0.000 0.294 45 R C -2.835 173.217 176.300 -0.414 0.000 1.000 45 R CA -2.100 53.844 56.100 -0.261 0.000 0.960 45 R CB -0.471 29.797 30.300 -0.053 0.000 1.076 45 R HN 0.083 nan 8.270 nan 0.000 0.475 46 P HA 0.153 nan 4.420 nan 0.000 0.266 46 P C -0.968 176.104 177.300 -0.380 0.000 1.215 46 P CA 0.218 62.914 63.100 -0.673 0.000 0.763 46 P CB 0.501 31.517 31.700 -1.139 0.000 0.806 47 K N 2.475 122.752 120.400 -0.204 0.000 2.443 47 K HA 0.562 4.882 4.320 0.000 0.000 0.251 47 K C -0.047 176.514 176.600 -0.065 0.000 0.972 47 K CA -0.953 55.280 56.287 -0.090 0.000 0.833 47 K CB 2.660 35.123 32.500 -0.062 0.000 1.317 47 K HN 0.333 nan 8.250 nan 0.000 0.441 48 M N 0.580 120.164 119.600 -0.026 0.000 2.318 48 M HA 0.415 4.895 4.480 0.000 0.000 0.214 48 M C -0.946 175.345 176.300 -0.016 0.000 0.668 48 M CA -0.125 55.164 55.300 -0.019 0.000 1.873 48 M CB 1.274 33.874 32.600 0.001 0.000 1.115 48 M HN 0.525 nan 8.290 nan 0.000 0.907 49 R N 0.234 120.730 120.500 -0.007 0.000 4.200 49 R HA 0.250 4.590 4.340 0.000 0.000 0.288 49 R C -2.027 174.271 176.300 -0.002 0.000 1.035 49 R CA -0.174 55.922 56.100 -0.007 0.000 1.305 49 R CB 1.533 31.826 30.300 -0.011 0.000 1.269 49 R HN 0.707 nan 8.270 nan 0.000 0.508 50 T N 1.698 116.253 114.554 0.000 0.000 3.291 50 T HA 0.399 4.749 4.350 0.000 0.000 0.344 50 T C 1.188 175.889 174.700 0.002 0.000 1.293 50 T CA 0.047 62.148 62.100 0.002 0.000 1.108 50 T CB 1.646 70.516 68.868 0.005 0.000 1.231 50 T HN 0.631 nan 8.240 nan 0.000 0.474 51 L N 1.265 122.489 121.223 0.001 0.000 3.277 51 L HA -0.335 4.005 4.340 0.000 0.000 0.197 51 L C 1.998 178.869 176.870 0.002 0.000 4.141 51 L CA 3.866 58.707 54.840 0.002 0.000 0.523 51 L CB -2.355 39.705 42.059 0.002 0.000 3.225 51 L HN 1.182 nan 8.230 nan 0.000 0.397 52 E N 0.201 120.403 120.200 0.003 0.000 2.403 52 E HA 0.502 4.852 4.350 0.000 0.000 0.188 52 E C 2.292 178.895 176.600 0.004 0.000 1.056 52 E CA 1.422 57.824 56.400 0.004 0.000 0.892 52 E CB -0.660 29.043 29.700 0.005 0.000 1.049 52 E HN 2.954 nan 8.360 nan 0.000 0.465 53 G N -0.851 107.950 108.800 0.002 0.000 2.416 53 G HA2 -0.000 3.960 3.960 0.000 0.000 0.203 53 G HA3 -0.000 3.960 3.960 0.000 0.000 0.203 53 G C -0.318 174.583 174.900 0.002 0.000 1.227 53 G CA -0.383 44.718 45.100 0.001 0.000 1.041 53 G HN 0.519 nan 8.290 nan 0.000 0.546 54 L N 0.294 121.518 121.223 0.002 0.000 2.475 54 L HA 0.674 5.014 4.340 0.000 0.000 0.212 54 L C 1.282 178.159 176.870 0.013 0.000 1.204 54 L CA 1.196 56.037 54.840 0.002 0.000 0.843 54 L CB -0.431 41.626 42.059 -0.003 0.000 1.360 54 L HN 2.249 nan 8.230 nan 0.000 0.527 55 Y N -1.995 118.317 120.300 0.020 0.000 1.856 55 Y HA 0.386 4.936 4.550 0.000 0.000 0.307 55 Y C 0.049 175.985 175.900 0.061 0.000 1.171 55 Y CA -1.574 56.551 58.100 0.041 0.000 1.822 55 Y CB -1.681 36.800 38.460 0.035 0.000 1.243 55 Y HN 0.842 nan 8.280 nan 0.000 0.374 56 D N 2.232 122.691 120.400 0.098 0.000 2.908 56 D HA 0.377 5.017 4.640 0.000 0.000 0.215 56 D C 0.084 176.489 176.300 0.176 0.000 1.095 56 D CA 1.146 55.246 54.000 0.166 0.000 0.812 56 D CB 0.532 41.569 40.800 0.395 0.000 1.180 56 D HN 1.556 nan 8.370 nan 0.000 0.512 57 D N 1.062 121.559 120.400 0.162 0.000 2.308 57 D HA 0.322 4.962 4.640 0.000 0.000 0.251 57 D C -2.003 174.430 176.300 0.222 0.000 1.127 57 D CA -2.261 51.825 54.000 0.144 0.000 0.876 57 D CB 1.306 42.150 40.800 0.074 0.000 1.176 57 D HN 0.107 nan 8.370 nan 0.000 0.446 58 P HA -0.151 nan 4.420 nan 0.000 0.220 58 P C 0.016 177.378 177.300 0.103 0.000 1.144 58 P CA 0.781 63.939 63.100 0.098 0.000 0.800 58 P CB -0.005 31.726 31.700 0.052 0.000 0.772 59 N N -0.226 118.549 118.700 0.124 0.000 2.418 59 N HA 0.068 4.808 4.740 0.000 0.000 0.277 59 N C 1.206 176.824 175.510 0.181 0.000 1.317 59 N CA 0.211 53.329 53.050 0.113 0.000 0.922 59 N CB 0.152 38.693 38.487 0.090 0.000 1.194 59 N HN -0.068 nan 8.380 nan 0.000 0.485 60 A N 3.509 126.393 122.820 0.107 0.000 1.873 60 A HA -0.145 4.175 4.320 0.000 0.000 0.215 60 A C 2.139 179.810 177.584 0.146 0.000 1.186 60 A CA 1.870 53.961 52.037 0.091 0.000 0.616 60 A CB -1.033 17.971 19.000 0.007 0.000 0.823 60 A HN 0.656 nan 8.150 nan 0.000 0.442 61 V N -1.467 118.506 119.914 0.098 0.000 2.370 61 V HA -0.293 3.827 4.120 0.000 0.000 0.252 61 V C 2.253 178.413 176.094 0.111 0.000 1.068 61 V CA 2.653 65.003 62.300 0.084 0.000 1.061 61 V CB -2.301 29.549 31.823 0.046 0.000 0.656 61 V HN 0.481 nan 8.190 nan 0.000 0.455 62 T N -0.398 114.237 114.554 0.136 0.000 2.516 62 T HA -0.281 4.069 4.350 0.000 0.000 0.261 62 T C 1.370 176.139 174.700 0.115 0.000 1.130 62 T CA 2.558 64.712 62.100 0.091 0.000 1.193 62 T CB -0.641 68.268 68.868 0.068 0.000 0.864 62 T HN 0.661 nan 8.240 nan 0.000 0.410 63 W N 1.557 122.850 121.300 -0.012 0.000 2.289 63 W HA -0.153 4.507 4.660 -0.000 0.000 0.331 63 W C 2.924 179.437 176.519 -0.010 0.000 1.283 63 W CA 1.350 58.689 57.345 -0.010 0.000 1.252 63 W CB -1.545 27.912 29.460 -0.006 0.000 1.153 63 W HN 0.402 nan 8.180 nan 0.000 0.467 64 A N 0.156 123.136 122.820 0.266 0.000 1.883 64 A HA -0.390 3.930 4.320 0.000 0.000 0.222 64 A C 1.961 179.599 177.584 0.089 0.000 1.339 64 A CA 3.172 55.294 52.037 0.142 0.000 0.692 64 A CB -1.330 17.732 19.000 0.103 0.000 0.845 64 A HN 0.381 nan 8.150 nan 0.000 0.467 65 M N -1.153 118.480 119.600 0.054 0.000 2.255 65 M HA -0.242 4.238 4.480 0.000 0.000 0.259 65 M C 1.988 178.288 176.300 -0.000 0.000 1.071 65 M CA 2.134 57.438 55.300 0.007 0.000 1.074 65 M CB -0.367 32.215 32.600 -0.030 0.000 1.384 65 M HN 0.448 nan 8.290 nan 0.000 0.415 66 K N -0.698 119.707 120.400 0.008 0.000 2.242 66 K HA -0.060 4.260 4.320 0.000 0.000 0.200 66 K C 1.750 178.361 176.600 0.018 0.000 1.050 66 K CA 0.630 56.906 56.287 -0.018 0.000 0.981 66 K CB -0.022 32.429 32.500 -0.082 0.000 0.795 66 K HN 0.339 nan 8.250 nan 0.000 0.477 67 E N 0.870 121.113 120.200 0.072 0.000 2.427 67 E HA -0.109 4.241 4.350 0.000 0.000 0.196 67 E C 1.555 178.187 176.600 0.052 0.000 1.028 67 E CA 0.317 56.770 56.400 0.089 0.000 0.864 67 E CB 0.301 30.094 29.700 0.155 0.000 0.813 67 E HN 0.071 nan 8.360 nan 0.000 0.514 68 L N 0.251 121.503 121.223 0.048 0.000 2.408 68 L HA 0.117 4.457 4.340 0.000 0.000 0.215 68 L C 1.726 178.619 176.870 0.038 0.000 1.081 68 L CA 0.571 55.438 54.840 0.046 0.000 0.840 68 L CB 0.104 42.209 42.059 0.075 0.000 1.002 68 L HN 0.168 nan 8.230 nan 0.000 0.468 69 L N -0.960 120.277 121.223 0.022 0.000 2.552 69 L HA 0.049 4.389 4.340 0.000 0.000 0.227 69 L C 1.629 178.505 176.870 0.011 0.000 1.146 69 L CA 1.021 55.870 54.840 0.014 0.000 0.858 69 L CB -0.650 41.406 42.059 -0.006 0.000 0.969 69 L HN 0.263 nan 8.230 nan 0.000 0.451 70 T N -1.656 112.904 114.554 0.010 0.000 4.128 70 T HA 0.206 4.556 4.350 0.000 0.000 0.196 70 T C 1.165 175.866 174.700 0.001 0.000 0.785 70 T CA 0.584 62.687 62.100 0.006 0.000 2.485 70 T CB -0.566 68.309 68.868 0.012 0.000 1.654 70 T HN 0.309 nan 8.240 nan 0.000 0.306 71 G N -0.161 108.635 108.800 -0.008 0.000 2.371 71 G HA2 0.159 4.119 3.960 0.000 0.000 0.205 71 G HA3 0.159 4.119 3.960 0.000 0.000 0.205 71 G C 0.626 175.500 174.900 -0.043 0.000 1.486 71 G CA -0.358 44.731 45.100 -0.019 0.000 0.553 71 G HN 0.115 nan 8.290 nan 0.000 1.124 72 R N 0.256 120.733 120.500 -0.039 0.000 3.160 72 R HA 0.528 4.868 4.340 0.000 0.000 0.266 72 R C 0.675 176.909 176.300 -0.109 0.000 1.167 72 R CA -0.131 55.934 56.100 -0.059 0.000 1.124 72 R CB -0.876 29.404 30.300 -0.034 0.000 1.034 72 R HN 0.438 nan 8.270 nan 0.000 0.536 73 L N -3.482 117.665 121.223 -0.125 0.000 0.584 73 L HA -0.216 4.124 4.340 0.000 0.000 0.356 73 L C -0.252 176.402 176.870 -0.360 0.000 0.953 73 L CA 0.876 55.596 54.840 -0.201 0.000 1.223 73 L CB -1.376 40.566 42.059 -0.194 0.000 0.011 73 L HN 0.713 nan 8.230 nan 0.000 0.091 74 F N 0.178 119.852 119.950 -0.461 0.000 2.779 74 F HA 0.924 5.451 4.527 0.000 0.000 0.316 74 F C -1.279 174.220 175.800 -0.502 0.000 1.164 74 F CA -0.678 56.969 58.000 -0.589 0.000 0.924 74 F CB 1.906 40.771 39.000 -0.225 0.000 1.348 74 F HN 1.024 nan 8.300 nan 0.000 0.467 75 F N -0.193 119.769 119.950 0.020 0.000 2.655 75 F HA 0.771 5.298 4.527 0.000 0.000 0.324 75 F C -0.208 175.605 175.800 0.022 0.000 1.081 75 F CA -1.516 56.497 58.000 0.023 0.000 1.088 75 F CB 0.987 40.004 39.000 0.028 0.000 1.327 75 F HN 2.003 nan 8.300 nan 0.000 0.522 76 G N 2.213 111.154 108.800 0.236 0.000 2.492 76 G HA2 0.273 4.234 3.960 0.000 0.000 0.065 76 G HA3 0.273 4.234 3.960 0.000 0.000 0.065 76 G C -0.758 174.193 174.900 0.086 0.000 0.956 76 G CA 0.149 45.330 45.100 0.135 0.000 1.223 76 G HN 0.741 nan 8.290 nan 0.000 0.511 77 E N 1.114 121.354 120.200 0.067 0.000 2.548 77 E HA 0.179 4.529 4.350 0.000 0.000 0.206 77 E C 0.532 177.158 176.600 0.043 0.000 1.005 77 E CA -0.392 56.036 56.400 0.047 0.000 0.951 77 E CB -0.195 29.526 29.700 0.035 0.000 1.035 77 E HN 0.416 nan 8.360 nan 0.000 0.470 78 N N 1.387 120.119 118.700 0.053 0.000 2.508 78 N HA -0.019 4.721 4.740 0.000 0.000 0.264 78 N C 0.711 176.239 175.510 0.030 0.000 1.216 78 N CA 0.531 53.604 53.050 0.038 0.000 0.943 78 N CB 0.591 39.102 38.487 0.039 0.000 1.113 78 N HN 0.278 nan 8.380 nan 0.000 0.447 79 L N 0.383 121.617 121.223 0.018 0.000 5.060 79 L HA -0.418 3.922 4.340 0.000 0.000 0.408 79 L C 1.993 178.871 176.870 0.013 0.000 0.917 79 L CA 0.892 55.739 54.840 0.012 0.000 1.627 79 L CB -2.421 39.645 42.059 0.012 0.000 1.732 79 L HN 0.613 nan 8.230 nan 0.000 0.611 80 V N -1.400 118.524 119.914 0.017 0.000 0.776 80 V HA -0.357 3.763 4.120 0.000 0.000 0.095 80 V C -0.583 175.519 176.094 0.013 0.000 1.188 80 V CA 2.982 65.291 62.300 0.016 0.000 3.125 80 V CB -2.842 28.989 31.823 0.013 0.000 0.481 80 V HN 0.478 nan 8.190 nan 0.000 0.399 81 P HA 0.405 nan 4.420 nan 0.000 0.263 81 P C 0.530 177.835 177.300 0.007 0.000 1.276 81 P CA 1.082 64.186 63.100 0.007 0.000 0.986 81 P CB 0.268 31.970 31.700 0.003 0.000 1.105 82 E N 3.419 123.625 120.200 0.010 0.000 2.160 82 E HA -0.224 4.126 4.350 0.000 0.000 0.195 82 E C 1.283 177.887 176.600 0.006 0.000 0.991 82 E CA 1.636 58.043 56.400 0.012 0.000 0.810 82 E CB -0.764 28.945 29.700 0.016 0.000 0.742 82 E HN 0.514 nan 8.360 nan 0.000 0.466 83 D N 0.349 120.751 120.400 0.003 0.000 2.077 83 D HA -0.137 4.503 4.640 0.000 0.000 0.193 83 D C 2.031 178.326 176.300 -0.007 0.000 0.989 83 D CA 1.461 55.460 54.000 -0.002 0.000 0.831 83 D CB -0.329 40.470 40.800 -0.001 0.000 0.979 83 D HN 0.429 nan 8.370 nan 0.000 0.449 84 R N 0.356 120.853 120.500 -0.006 0.000 2.357 84 R HA -0.007 4.333 4.340 0.000 0.000 0.202 84 R C 2.002 178.296 176.300 -0.010 0.000 1.047 84 R CA -0.035 56.060 56.100 -0.009 0.000 1.034 84 R CB -0.135 30.161 30.300 -0.006 0.000 0.875 84 R HN 0.119 nan 8.270 nan 0.000 0.473 85 L N 0.304 121.523 121.223 -0.007 0.000 2.341 85 L HA -0.053 4.287 4.340 0.000 0.000 0.214 85 L C 2.181 179.042 176.870 -0.014 0.000 1.115 85 L CA 1.927 56.764 54.840 -0.005 0.000 0.820 85 L CB -0.062 42.000 42.059 0.005 0.000 0.944 85 L HN 0.159 nan 8.230 nan 0.000 0.452 86 Q N -1.060 118.727 119.800 -0.022 0.000 2.322 86 Q HA 0.232 4.572 4.340 0.000 0.000 0.250 86 Q C 2.190 178.159 176.000 -0.053 0.000 0.853 86 Q CA 0.758 56.535 55.803 -0.043 0.000 0.951 86 Q CB -0.569 28.144 28.738 -0.042 0.000 1.114 86 Q HN 0.486 nan 8.270 nan 0.000 0.523 87 K N 0.688 121.067 120.400 -0.036 0.000 2.057 87 K HA 0.024 4.344 4.320 0.000 0.000 0.207 87 K C 2.215 178.793 176.600 -0.036 0.000 1.049 87 K CA 2.024 58.290 56.287 -0.035 0.000 0.931 87 K CB -1.387 31.099 32.500 -0.023 0.000 0.714 87 K HN 0.859 nan 8.250 nan 0.000 0.440 88 E N 0.673 120.855 120.200 -0.031 0.000 2.333 88 E HA -0.043 4.308 4.350 0.000 0.000 0.198 88 E C 1.970 178.547 176.600 -0.038 0.000 1.007 88 E CA 1.387 57.770 56.400 -0.029 0.000 0.845 88 E CB -0.621 29.066 29.700 -0.023 0.000 0.766 88 E HN 0.550 nan 8.360 nan 0.000 0.507 89 M N -0.044 119.525 119.600 -0.051 0.000 2.394 89 M HA 0.015 4.495 4.480 0.000 0.000 0.264 89 M C 2.109 178.366 176.300 -0.071 0.000 1.073 89 M CA 1.332 56.591 55.300 -0.068 0.000 1.111 89 M CB -0.326 32.212 32.600 -0.102 0.000 1.401 89 M HN 0.599 nan 8.290 nan 0.000 0.448 90 E N 0.746 120.909 120.200 -0.062 0.000 2.112 90 E HA -0.172 4.178 4.350 0.000 0.000 0.190 90 E C 2.116 178.692 176.600 -0.040 0.000 0.979 90 E CA 0.588 56.956 56.400 -0.054 0.000 0.814 90 E CB 0.046 29.719 29.700 -0.046 0.000 0.762 90 E HN 0.379 nan 8.360 nan 0.000 0.460 91 R N -0.262 120.217 120.500 -0.034 0.000 2.200 91 R HA -0.094 4.246 4.340 0.000 0.000 0.234 91 R C -0.255 176.029 176.300 -0.027 0.000 1.127 91 R CA 0.680 56.764 56.100 -0.027 0.000 0.989 91 R CB 0.128 30.414 30.300 -0.023 0.000 0.869 91 R HN 0.049 nan 8.270 nan 0.000 0.459 92 L N 0.653 121.856 121.223 -0.033 0.000 2.442 92 L HA 0.218 4.558 4.340 0.000 0.000 0.261 92 L C -0.722 176.126 176.870 -0.037 0.000 1.000 92 L CA -0.628 54.193 54.840 -0.031 0.000 0.882 92 L CB 0.396 42.437 42.059 -0.030 0.000 1.207 92 L HN 0.178 nan 8.230 nan 0.000 0.443 93 Y N 3.669 123.949 120.300 -0.032 0.000 2.586 93 Y HA -0.072 4.478 4.550 0.000 0.000 0.410 93 Y C -1.724 174.154 175.900 -0.036 0.000 1.077 93 Y CA 0.216 58.297 58.100 -0.031 0.000 1.551 93 Y CB -1.612 36.834 38.460 -0.023 0.000 1.052 93 Y HN 0.566 nan 8.280 nan 0.000 0.478 94 P HA 0.811 nan 4.420 nan 0.000 0.305 94 P C 0.583 177.874 177.300 -0.015 0.000 1.303 94 P CA 1.301 64.368 63.100 -0.054 0.000 0.807 94 P CB 0.510 32.130 31.700 -0.135 0.000 2.029 95 T N -2.547 112.005 114.554 -0.004 0.000 0.541 95 T HA 0.275 4.625 4.350 0.000 0.000 0.774 95 T C 0.202 174.951 174.700 0.083 0.000 0.992 95 T CA 1.356 63.491 62.100 0.058 0.000 4.077 95 T CB -2.193 66.684 68.868 0.015 0.000 2.303 95 T HN 0.834 nan 8.240 nan 0.000 0.398 96 E N -0.374 119.872 120.200 0.076 0.000 2.549 96 E HA 0.984 5.334 4.350 0.000 0.000 0.200 96 E C 0.231 176.844 176.600 0.021 0.000 0.732 96 E CA 1.263 57.688 56.400 0.041 0.000 0.987 96 E CB -0.315 29.402 29.700 0.029 0.000 1.810 96 E HN 2.396 nan 8.360 nan 0.000 0.377 97 E N -0.127 120.079 120.200 0.010 0.000 2.317 97 E HA 0.657 5.007 4.350 0.000 0.000 0.270 97 E C -0.646 175.956 176.600 0.003 0.000 0.885 97 E CA -0.262 56.142 56.400 0.006 0.000 0.760 97 E CB 1.434 31.135 29.700 0.002 0.000 1.227 97 E HN 0.564 nan 8.360 nan 0.000 0.434 98 E N 0.000 120.202 120.200 0.003 0.000 2.725 98 E HA 0.000 4.350 4.350 0.000 0.000 0.291 98 E CA 0.000 56.401 56.400 0.002 0.000 0.976 98 E CB 0.000 29.702 29.700 0.004 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440