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 1gmq_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 V N 1.329 121.277 119.914 0.056 0.000 2.530 2 V HA 0.194 4.318 4.120 0.007 0.000 0.282 2 V C 1.276 177.439 176.094 0.116 0.000 1.048 2 V CA 0.012 62.378 62.300 0.110 0.000 0.997 2 V CB 1.509 33.418 31.823 0.142 0.000 0.987 2 V HN 0.659 nan 8.190 nan 0.000 0.477 3 S N 2.866 118.643 115.700 0.128 0.000 2.507 3 S HA 0.240 4.714 4.470 0.007 0.000 0.235 3 S C 0.783 175.437 174.600 0.089 0.000 0.988 3 S CA 0.856 59.114 58.200 0.097 0.000 0.944 3 S CB -0.104 63.148 63.200 0.087 0.000 0.762 3 S HN 1.276 nan 8.310 nan 0.000 0.526 4 G N -0.347 108.518 108.800 0.110 0.000 2.350 4 G HA2 0.243 4.207 3.960 0.007 0.000 0.282 4 G HA3 0.243 4.207 3.960 0.007 0.000 0.282 4 G C -1.304 173.660 174.900 0.107 0.000 1.314 4 G CA -0.836 44.318 45.100 0.090 0.000 0.915 4 G HN 0.043 nan 8.290 nan 0.000 0.499 5 T N -0.352 114.248 114.554 0.078 0.000 2.855 5 T HA 0.684 5.038 4.350 0.007 0.000 0.281 5 T C -0.798 173.931 174.700 0.047 0.000 1.007 5 T CA -0.308 61.832 62.100 0.067 0.000 1.009 5 T CB 1.820 70.716 68.868 0.045 0.000 0.983 5 T HN 1.394 nan 8.240 nan 0.000 0.455 6 V N 2.337 122.274 119.914 0.038 0.000 2.709 6 V HA 0.435 4.559 4.120 0.007 0.000 0.308 6 V C -0.377 175.706 176.094 -0.018 0.000 1.062 6 V CA -0.770 61.532 62.300 0.004 0.000 0.901 6 V CB 1.213 33.032 31.823 -0.007 0.000 1.003 6 V HN 1.135 nan 8.190 nan 0.000 0.425 7 c N 5.933 124.517 118.600 -0.028 0.000 2.644 7 c HA 0.166 4.740 4.570 0.007 0.000 0.417 7 c C 1.753 175.809 174.090 -0.057 0.000 1.304 7 c CA -0.116 56.193 56.329 -0.033 0.000 2.035 7 c CB 0.562 43.055 42.510 -0.029 0.000 2.673 7 c HN 0.997 nan 8.230 nan 0.000 0.602 8 L N 4.097 125.290 121.223 -0.050 0.000 2.079 8 L HA -0.122 4.222 4.340 0.007 0.000 0.210 8 L C 2.583 179.412 176.870 -0.069 0.000 1.081 8 L CA 2.609 57.411 54.840 -0.063 0.000 0.752 8 L CB -0.717 41.318 42.059 -0.041 0.000 0.896 8 L HN 0.870 nan 8.230 nan 0.000 0.433 9 S N -1.048 114.621 115.700 -0.051 0.000 2.474 9 S HA -0.022 4.452 4.470 0.007 0.000 0.235 9 S C 1.895 176.461 174.600 -0.056 0.000 0.997 9 S CA 0.638 58.811 58.200 -0.046 0.000 0.949 9 S CB -0.645 62.536 63.200 -0.032 0.000 0.766 9 S HN 0.497 nan 8.310 nan 0.000 0.517 10 A N 0.615 123.393 122.820 -0.070 0.000 2.178 10 A HA 0.500 4.824 4.320 0.007 0.000 0.211 10 A C 0.929 178.441 177.584 -0.121 0.000 1.157 10 A CA -0.145 51.846 52.037 -0.076 0.000 0.780 10 A CB -0.223 18.737 19.000 -0.067 0.000 0.828 10 A HN 0.534 nan 8.150 nan 0.000 0.476 11 L N -0.053 121.069 121.223 -0.167 0.000 2.431 11 L HA 0.332 4.676 4.340 0.007 0.000 0.260 11 L C -2.209 174.567 176.870 -0.158 0.000 1.098 11 L CA -2.309 52.370 54.840 -0.269 0.000 0.800 11 L CB 0.236 42.048 42.059 -0.411 0.000 1.210 11 L HN -0.020 nan 8.230 nan 0.000 0.465 12 P HA 0.017 nan 4.420 nan 0.000 0.267 12 P C -2.029 175.252 177.300 -0.032 0.000 1.200 12 P CA -0.823 62.251 63.100 -0.045 0.000 0.772 12 P CB -0.010 31.696 31.700 0.011 0.000 0.855 13 P HA -0.180 nan 4.420 nan 0.000 0.218 13 P C 0.882 178.191 177.300 0.016 0.000 1.148 13 P CA 1.486 64.584 63.100 -0.003 0.000 0.822 13 P CB 0.093 31.794 31.700 0.002 0.000 0.784 14 E N -0.001 120.221 120.200 0.036 0.000 2.265 14 E HA -0.087 4.267 4.350 0.007 0.000 0.196 14 E C 2.170 178.818 176.600 0.081 0.000 0.996 14 E CA 1.214 57.652 56.400 0.064 0.000 0.832 14 E CB -0.983 28.767 29.700 0.083 0.000 0.756 14 E HN 0.232 nan 8.360 nan 0.000 0.491 15 A N 0.222 123.084 122.820 0.069 0.000 1.902 15 A HA -0.193 4.131 4.320 0.007 0.000 0.217 15 A C 2.314 179.929 177.584 0.053 0.000 1.181 15 A CA 1.911 53.999 52.037 0.085 0.000 0.623 15 A CB -0.877 18.130 19.000 0.012 0.000 0.818 15 A HN 0.249 nan 8.150 nan 0.000 0.443 16 T N 0.325 114.891 114.554 0.020 0.000 2.788 16 T HA -0.120 4.234 4.350 0.007 0.000 0.268 16 T C 1.476 176.188 174.700 0.021 0.000 1.044 16 T CA 1.499 63.606 62.100 0.011 0.000 1.139 16 T CB -0.411 68.455 68.868 -0.004 0.000 0.867 16 T HN 0.476 nan 8.240 nan 0.000 0.454 17 D N 1.100 121.520 120.400 0.034 0.000 2.104 17 D HA -0.074 4.570 4.640 0.007 0.000 0.194 17 D C 2.346 178.681 176.300 0.059 0.000 0.994 17 D CA 1.334 55.357 54.000 0.039 0.000 0.830 17 D CB -0.693 40.138 40.800 0.051 0.000 0.959 17 D HN 0.334 nan 8.370 nan 0.000 0.452 18 T N 1.320 115.929 114.554 0.091 0.000 2.746 18 T HA -0.071 4.283 4.350 0.007 0.000 0.267 18 T C 2.260 176.998 174.700 0.063 0.000 1.039 18 T CA 0.503 62.678 62.100 0.124 0.000 1.142 18 T CB -0.317 68.647 68.868 0.160 0.000 0.866 18 T HN 0.114 nan 8.240 nan 0.000 0.444 19 L N 1.132 122.376 121.223 0.034 0.000 2.083 19 L HA -0.137 4.208 4.340 0.007 0.000 0.209 19 L C 2.572 179.428 176.870 -0.023 0.000 1.083 19 L CA 0.979 55.814 54.840 -0.008 0.000 0.752 19 L CB -0.588 41.470 42.059 -0.002 0.000 0.899 19 L HN 0.228 nan 8.230 nan 0.000 0.433 20 N N 0.083 118.775 118.700 -0.013 0.000 2.120 20 N HA -0.134 4.610 4.740 0.007 0.000 0.188 20 N C 1.927 177.405 175.510 -0.053 0.000 1.024 20 N CA 1.211 54.242 53.050 -0.031 0.000 0.852 20 N CB -0.296 38.176 38.487 -0.025 0.000 1.003 20 N HN 0.301 nan 8.380 nan 0.000 0.424 21 L N 0.507 121.707 121.223 -0.039 0.000 2.141 21 L HA -0.040 4.304 4.340 0.007 0.000 0.209 21 L C 2.119 178.924 176.870 -0.109 0.000 1.094 21 L CA 0.651 55.414 54.840 -0.128 0.000 0.763 21 L CB -0.300 41.711 42.059 -0.080 0.000 0.908 21 L HN 0.087 nan 8.230 nan 0.000 0.437 22 I N -0.069 120.506 120.570 0.008 0.000 2.226 22 I HA -0.279 3.895 4.170 0.007 0.000 0.245 22 I C 2.813 178.896 176.117 -0.058 0.000 1.100 22 I CA 1.141 62.402 61.300 -0.065 0.000 1.374 22 I CB -0.408 37.408 38.000 -0.306 0.000 1.057 22 I HN 0.193 nan 8.210 nan 0.000 0.413 23 A N 0.545 123.325 122.820 -0.066 0.000 1.908 23 A HA -0.245 4.079 4.320 0.007 0.000 0.218 23 A C 2.384 179.932 177.584 -0.061 0.000 1.181 23 A CA 2.366 54.370 52.037 -0.056 0.000 0.627 23 A CB -0.815 18.156 19.000 -0.050 0.000 0.818 23 A HN 0.529 nan 8.150 nan 0.000 0.445 24 S N -1.861 113.785 115.700 -0.090 0.000 2.593 24 S HA 0.143 4.617 4.470 0.007 0.000 0.217 24 S C 0.474 174.996 174.600 -0.131 0.000 0.966 24 S CA 0.908 59.043 58.200 -0.107 0.000 0.914 24 S CB -0.129 62.993 63.200 -0.130 0.000 0.776 24 S HN 0.541 nan 8.310 nan 0.000 0.523 25 D N 0.659 120.990 120.400 -0.115 0.000 2.746 25 D HA -0.046 4.598 4.640 0.007 0.000 0.236 25 D C 0.686 176.783 176.300 -0.338 0.000 1.129 25 D CA 1.508 55.476 54.000 -0.054 0.000 0.691 25 D CB -1.465 39.350 40.800 0.026 0.000 1.077 25 D HN 1.117 nan 8.370 nan 0.000 0.432 26 G N -1.210 107.084 108.800 -0.843 0.000 2.527 26 G HA2 -0.196 3.768 3.960 0.007 0.000 0.227 26 G HA3 -0.196 3.768 3.960 0.007 0.000 0.227 26 G C -2.419 172.179 174.900 -0.505 0.000 1.291 26 G CA -0.336 44.034 45.100 -1.216 0.000 0.904 26 G HN 0.421 nan 8.290 nan 0.000 0.577 27 P HA 0.541 nan 4.420 nan 0.000 0.268 27 P C -0.505 176.570 177.300 -0.376 0.000 1.205 27 P CA -0.003 62.910 63.100 -0.312 0.000 0.771 27 P CB 0.182 31.808 31.700 -0.124 0.000 0.858 28 F N 2.748 122.729 119.950 0.053 0.000 2.399 28 F HA 0.307 4.838 4.527 0.006 0.000 0.328 28 F C -0.495 175.320 175.800 0.025 0.000 1.084 28 F CA -1.781 56.266 58.000 0.078 0.000 1.053 28 F CB -0.109 38.987 39.000 0.159 0.000 1.209 28 F HN 0.309 nan 8.300 nan 0.000 0.502 29 P HA -0.110 nan 4.420 nan 0.000 0.219 29 P C -0.536 176.621 177.300 -0.238 0.000 1.150 29 P CA 1.434 64.479 63.100 -0.091 0.000 0.814 29 P CB 0.190 31.774 31.700 -0.193 0.000 0.787 30 Y N -0.131 120.266 120.300 0.162 0.000 2.446 30 Y HA 0.211 4.765 4.550 0.006 0.000 0.338 30 Y C 2.027 177.987 175.900 0.100 0.000 1.055 30 Y CA -0.497 57.667 58.100 0.107 0.000 1.101 30 Y CB 1.503 40.012 38.460 0.082 0.000 1.221 30 Y HN -0.186 nan 8.280 nan 0.000 0.460 31 S N -0.173 115.677 115.700 0.251 0.000 2.447 31 S HA -0.128 4.346 4.470 0.007 0.000 0.233 31 S C 1.112 175.784 174.600 0.121 0.000 1.006 31 S CA 0.888 59.184 58.200 0.159 0.000 0.957 31 S CB -0.022 63.251 63.200 0.121 0.000 0.773 31 S HN 0.710 nan 8.310 nan 0.000 0.507 32 Q N 1.291 121.167 119.800 0.127 0.000 2.444 32 Q HA 0.181 4.525 4.340 0.007 0.000 0.206 32 Q C -0.580 175.398 176.000 -0.037 0.000 0.948 32 Q CA 0.295 56.122 55.803 0.040 0.000 0.946 32 Q CB -0.251 28.502 28.738 0.024 0.000 1.027 32 Q HN 0.589 nan 8.270 nan 0.000 0.513 33 D N 0.443 120.830 120.400 -0.021 0.000 2.425 33 D HA 0.190 4.834 4.640 0.007 0.000 0.247 33 D C 1.103 177.119 176.300 -0.474 0.000 1.147 33 D CA 0.930 54.779 54.000 -0.251 0.000 0.879 33 D CB 0.855 41.535 40.800 -0.199 0.000 1.179 33 D HN 0.334 nan 8.370 nan 0.000 0.456 34 G N 0.991 109.244 108.800 -0.911 0.000 2.157 34 G HA2 -0.241 3.723 3.960 0.007 0.000 0.248 34 G HA3 -0.241 3.723 3.960 0.007 0.000 0.248 34 G C 0.494 175.238 174.900 -0.260 0.000 0.979 34 G CA 0.329 44.978 45.100 -0.752 0.000 0.650 34 G HN 0.673 nan 8.290 nan 0.000 0.529 35 V N -1.348 118.449 119.914 -0.195 0.000 3.051 35 V HA 0.723 4.847 4.120 0.007 0.000 0.306 35 V C 1.341 177.430 176.094 -0.009 0.000 1.083 35 V CA -0.710 61.570 62.300 -0.034 0.000 1.104 35 V CB 1.548 33.352 31.823 -0.031 0.000 1.027 35 V HN 0.606 nan 8.190 nan 0.000 0.483 36 V N 3.598 123.487 119.914 -0.042 0.000 2.655 36 V HA 0.110 4.234 4.120 0.007 0.000 0.300 36 V C 0.115 176.098 176.094 -0.186 0.000 1.044 36 V CA 0.199 62.322 62.300 -0.295 0.000 1.095 36 V CB 0.469 32.013 31.823 -0.465 0.000 0.952 36 V HN 0.795 nan 8.190 nan 0.000 0.485 37 F N 4.271 124.039 119.950 -0.302 0.000 2.411 37 F HA 0.322 4.852 4.527 0.006 0.000 0.350 37 F C 1.179 176.843 175.800 -0.227 0.000 1.114 37 F CA -0.358 57.496 58.000 -0.243 0.000 1.135 37 F CB 1.261 40.150 39.000 -0.184 0.000 1.120 37 F HN 0.607 nan 8.300 nan 0.000 0.495 38 Q N 2.885 122.151 119.800 -0.891 0.000 2.389 38 Q HA -0.089 4.255 4.340 0.007 0.000 0.204 38 Q C 0.439 175.993 176.000 -0.744 0.000 0.944 38 Q CA 0.610 56.040 55.803 -0.622 0.000 0.908 38 Q CB -0.145 28.407 28.738 -0.311 0.000 1.002 38 Q HN 0.811 nan 8.270 nan 0.000 0.493 39 N N 0.912 118.715 118.700 -1.494 0.000 2.727 39 N HA -0.225 4.519 4.740 0.007 0.000 0.249 39 N C 0.116 175.398 175.510 -0.380 0.000 1.048 39 N CA 0.489 53.055 53.050 -0.807 0.000 0.714 39 N CB -0.510 37.737 38.487 -0.399 0.000 0.959 39 N HN 0.301 nan 8.380 nan 0.000 0.544 40 R N -0.225 120.046 120.500 -0.381 0.000 2.105 40 R HA -0.165 4.179 4.340 0.007 0.000 0.239 40 R C 0.638 176.874 176.300 -0.106 0.000 1.135 40 R CA 1.831 57.814 56.100 -0.195 0.000 0.967 40 R CB -0.103 30.097 30.300 -0.166 0.000 0.861 40 R HN 0.432 nan 8.270 nan 0.000 0.442 41 E N -0.108 120.048 120.200 -0.073 0.000 2.465 41 E HA 0.109 4.463 4.350 0.007 0.000 0.191 41 E C 0.100 176.693 176.600 -0.011 0.000 1.053 41 E CA -0.024 56.367 56.400 -0.014 0.000 0.869 41 E CB 0.592 30.314 29.700 0.036 0.000 0.977 41 E HN -0.020 nan 8.360 nan 0.000 0.483 42 S N -0.391 115.283 115.700 -0.044 0.000 3.581 42 S HA -0.184 4.290 4.470 0.007 0.000 0.354 42 S C 1.224 175.805 174.600 -0.032 0.000 1.059 42 S CA 0.518 58.691 58.200 -0.045 0.000 1.060 42 S CB -1.508 61.673 63.200 -0.033 0.000 0.908 42 S HN 0.251 nan 8.310 nan 0.000 0.475 43 V N -0.270 119.640 119.914 -0.006 0.000 2.358 43 V HA -0.047 4.077 4.120 0.007 0.000 0.246 43 V C 1.326 177.351 176.094 -0.115 0.000 1.047 43 V CA 1.598 63.909 62.300 0.019 0.000 1.035 43 V CB -0.217 31.727 31.823 0.202 0.000 0.658 43 V HN 0.525 nan 8.190 nan 0.000 0.452 44 L N -0.129 120.927 121.223 -0.278 0.000 2.416 44 L HA 0.380 4.724 4.340 0.007 0.000 0.262 44 L C -2.283 174.490 176.870 -0.161 0.000 1.093 44 L CA -1.996 52.589 54.840 -0.425 0.000 0.801 44 L CB 0.498 42.017 42.059 -0.900 0.000 1.191 44 L HN 0.015 nan 8.230 nan 0.000 0.459 45 P HA -0.027 nan 4.420 nan 0.000 0.265 45 P C -0.692 176.631 177.300 0.038 0.000 1.187 45 P CA 0.078 63.182 63.100 0.007 0.000 0.766 45 P CB 0.226 31.946 31.700 0.032 0.000 0.820 46 T N 4.701 119.247 114.554 -0.013 0.000 2.867 46 T HA 0.132 4.486 4.350 0.007 0.000 0.297 46 T C 0.131 174.774 174.700 -0.094 0.000 0.989 46 T CA 0.118 62.204 62.100 -0.023 0.000 1.159 46 T CB -0.148 68.700 68.868 -0.034 0.000 0.928 46 T HN 0.338 nan 8.240 nan 0.000 0.538 47 Q N 1.344 121.081 119.800 -0.105 0.000 2.553 47 Q HA 0.409 4.753 4.340 0.007 0.000 0.293 47 Q C -0.497 175.428 176.000 -0.125 0.000 1.038 47 Q CA -0.797 54.836 55.803 -0.283 0.000 0.777 47 Q CB 2.106 30.353 28.738 -0.817 0.000 1.487 47 Q HN 0.576 nan 8.270 nan 0.000 0.426 48 S N 0.496 116.138 115.700 -0.096 0.000 2.579 48 S HA 0.087 4.561 4.470 0.007 0.000 0.275 48 S C -0.364 174.266 174.600 0.049 0.000 1.345 48 S CA -0.304 57.903 58.200 0.012 0.000 1.031 48 S CB -0.001 63.222 63.200 0.039 0.000 0.892 48 S HN 0.453 nan 8.310 nan 0.000 0.529 49 Y N 1.407 121.695 120.300 -0.020 0.000 2.717 49 Y HA 0.300 4.852 4.550 0.004 0.000 0.330 49 Y C 1.318 177.210 175.900 -0.013 0.000 1.217 49 Y CA 1.507 59.593 58.100 -0.023 0.000 1.506 49 Y CB -0.223 38.215 38.460 -0.037 0.000 1.268 49 Y HN 0.881 nan 8.280 nan 0.000 0.561 50 G N 3.786 112.208 108.800 -0.631 0.000 2.218 50 G HA2 -0.384 3.580 3.960 0.007 0.000 0.216 50 G HA3 -0.384 3.580 3.960 0.007 0.000 0.216 50 G C 0.670 175.417 174.900 -0.255 0.000 0.994 50 G CA 0.327 45.182 45.100 -0.407 0.000 0.637 50 G HN 0.770 nan 8.290 nan 0.000 0.505 51 Y N 0.741 120.841 120.300 -0.333 0.000 2.242 51 Y HA 0.378 4.929 4.550 0.002 0.000 0.291 51 Y C 0.991 176.667 175.900 -0.373 0.000 1.137 51 Y CA 1.218 59.106 58.100 -0.353 0.000 1.181 51 Y CB 0.100 38.241 38.460 -0.532 0.000 0.989 51 Y HN 0.288 nan 8.280 nan 0.000 0.527 52 Y N 0.392 120.656 120.300 -0.059 0.000 2.420 52 Y HA 0.448 5.005 4.550 0.012 0.000 0.334 52 Y C -0.209 175.455 175.900 -0.393 0.000 1.094 52 Y CA -1.200 56.881 58.100 -0.033 0.000 1.126 52 Y CB 0.882 39.456 38.460 0.191 0.000 1.217 52 Y HN -0.063 nan 8.280 nan 0.000 0.462 53 H N 0.901 120.109 119.070 0.230 0.000 2.821 53 H HA 0.369 4.928 4.556 0.005 0.000 0.373 53 H C -1.125 174.184 175.328 -0.031 0.000 1.165 53 H CA -1.008 55.060 56.048 0.034 0.000 1.154 53 H CB 2.557 32.308 29.762 -0.020 0.000 1.765 53 H HN 0.761 nan 8.280 nan 0.000 0.549 54 E N 1.398 121.491 120.200 -0.177 0.000 2.256 54 E HA 0.559 4.913 4.350 0.007 0.000 0.267 54 E C -1.546 174.656 176.600 -0.662 0.000 0.892 54 E CA -0.856 55.424 56.400 -0.199 0.000 0.775 54 E CB 2.209 31.904 29.700 -0.009 0.000 1.207 54 E HN 0.369 nan 8.360 nan 0.000 0.420 55 Y N 0.163 120.455 120.300 -0.012 0.000 2.492 55 Y HA 0.309 4.862 4.550 0.005 0.000 0.346 55 Y C -0.096 175.800 175.900 -0.008 0.000 0.997 55 Y CA -1.068 56.990 58.100 -0.069 0.000 1.025 55 Y CB 2.595 41.011 38.460 -0.074 0.000 1.263 55 Y HN 0.461 nan 8.280 nan 0.000 0.454 56 T N 2.528 117.177 114.554 0.159 0.000 2.919 56 T HA 0.329 4.683 4.350 0.007 0.000 0.302 56 T C -0.394 174.406 174.700 0.165 0.000 1.031 56 T CA -0.345 61.822 62.100 0.111 0.000 1.127 56 T CB 0.535 69.494 68.868 0.152 0.000 0.952 56 T HN 0.314 nan 8.240 nan 0.000 0.540 57 V N 4.881 124.856 119.914 0.103 0.000 2.334 57 V HA 0.312 4.436 4.120 0.007 0.000 0.281 57 V C 0.462 176.625 176.094 0.115 0.000 1.016 57 V CA -0.744 61.638 62.300 0.136 0.000 0.832 57 V CB 0.804 32.725 31.823 0.164 0.000 0.999 57 V HN 0.777 nan 8.190 nan 0.000 0.439 58 I N 4.028 124.688 120.570 0.149 0.000 2.710 58 I HA 0.059 4.233 4.170 0.007 0.000 0.286 58 I C 0.687 176.864 176.117 0.100 0.000 1.181 58 I CA 0.788 62.175 61.300 0.146 0.000 1.430 58 I CB 0.744 38.841 38.000 0.163 0.000 1.367 58 I HN 0.513 nan 8.210 nan 0.000 0.577 59 T N 7.496 122.099 114.554 0.081 0.000 2.801 59 T HA 0.307 4.661 4.350 0.007 0.000 0.306 59 T C -2.281 172.454 174.700 0.058 0.000 1.020 59 T CA -1.236 60.899 62.100 0.059 0.000 0.948 59 T CB 0.845 69.734 68.868 0.035 0.000 0.962 59 T HN 0.300 nan 8.240 nan 0.000 0.465 60 P HA 0.255 nan 4.420 nan 0.000 0.265 60 P C 1.147 178.469 177.300 0.036 0.000 1.193 60 P CA 0.745 63.872 63.100 0.045 0.000 0.765 60 P CB 0.403 32.125 31.700 0.037 0.000 0.823 61 G N 1.385 110.206 108.800 0.035 0.000 2.253 61 G HA2 -0.193 3.771 3.960 0.007 0.000 0.251 61 G HA3 -0.193 3.771 3.960 0.007 0.000 0.251 61 G C 0.442 175.358 174.900 0.027 0.000 0.998 61 G CA 0.063 45.180 45.100 0.027 0.000 0.621 61 G HN 0.880 nan 8.290 nan 0.000 0.524 62 A N 0.315 123.153 122.820 0.031 0.000 2.340 62 A HA 0.707 5.031 4.320 0.007 0.000 0.268 62 A C 1.335 178.939 177.584 0.033 0.000 1.100 62 A CA 0.731 52.782 52.037 0.024 0.000 0.803 62 A CB 0.306 19.318 19.000 0.020 0.000 1.043 62 A HN 1.071 nan 8.150 nan 0.000 0.488 63 R N 0.454 120.968 120.500 0.024 0.000 2.300 63 R HA 0.086 4.430 4.340 0.007 0.000 0.199 63 R C 0.551 176.872 176.300 0.036 0.000 0.920 63 R CA 0.990 57.109 56.100 0.032 0.000 1.046 63 R CB -0.450 29.862 30.300 0.021 0.000 0.984 63 R HN 0.692 nan 8.270 nan 0.000 0.493 64 T N -3.031 111.535 114.554 0.019 0.000 2.804 64 T HA 0.345 4.699 4.350 0.007 0.000 0.272 64 T C 0.797 175.481 174.700 -0.026 0.000 0.986 64 T CA -1.067 61.032 62.100 -0.001 0.000 0.999 64 T CB 1.722 70.575 68.868 -0.025 0.000 1.307 64 T HN -0.021 nan 8.240 nan 0.000 0.586 65 R N 0.014 120.435 120.500 -0.131 0.000 2.285 65 R HA 0.233 4.577 4.340 0.007 0.000 0.213 65 R C 1.521 177.750 176.300 -0.117 0.000 1.068 65 R CA 0.917 56.855 56.100 -0.272 0.000 1.004 65 R CB -1.050 28.950 30.300 -0.501 0.000 0.873 65 R HN 1.011 nan 8.270 nan 0.000 0.467 66 G N -0.259 108.505 108.800 -0.060 0.000 2.598 66 G HA2 -0.355 3.609 3.960 0.007 0.000 0.244 66 G HA3 -0.355 3.609 3.960 0.007 0.000 0.244 66 G C 0.442 175.335 174.900 -0.010 0.000 1.302 66 G CA 0.219 45.299 45.100 -0.034 0.000 0.903 66 G HN 0.300 nan 8.290 nan 0.000 0.575 67 T N -2.248 112.283 114.554 -0.038 0.000 3.040 67 T HA 0.450 4.804 4.350 0.007 0.000 0.266 67 T C 0.810 175.354 174.700 -0.261 0.000 1.005 67 T CA 0.508 62.570 62.100 -0.063 0.000 0.906 67 T CB 0.159 68.997 68.868 -0.051 0.000 1.082 67 T HN 0.715 nan 8.240 nan 0.000 0.531 68 R N 1.554 121.925 120.500 -0.214 0.000 2.312 68 R HA 0.734 5.078 4.340 0.007 0.000 0.311 68 R C -0.264 175.863 176.300 -0.287 0.000 1.004 68 R CA -0.771 55.147 56.100 -0.303 0.000 0.902 68 R CB 0.923 31.169 30.300 -0.091 0.000 1.073 68 R HN 0.107 nan 8.270 nan 0.000 0.457 69 R N 2.307 122.550 120.500 -0.429 0.000 2.764 69 R HA 0.483 4.827 4.340 0.007 0.000 0.270 69 R C -0.803 175.419 176.300 -0.130 0.000 1.014 69 R CA -0.908 55.058 56.100 -0.223 0.000 0.904 69 R CB 1.686 31.824 30.300 -0.271 0.000 1.236 69 R HN 0.510 nan 8.270 nan 0.000 0.466 70 I N 2.042 122.661 120.570 0.082 0.000 2.406 70 I HA 0.344 4.518 4.170 0.007 0.000 0.290 70 I C -0.603 175.663 176.117 0.248 0.000 0.999 70 I CA -0.930 60.488 61.300 0.195 0.000 1.124 70 I CB 1.609 39.742 38.000 0.221 0.000 1.289 70 I HN 0.279 nan 8.210 nan 0.000 0.441 71 I N 6.690 127.404 120.570 0.240 0.000 2.378 71 I HA 0.299 4.473 4.170 0.007 0.000 0.291 71 I C 0.012 176.333 176.117 0.340 0.000 0.992 71 I CA -0.537 60.883 61.300 0.201 0.000 1.154 71 I CB 1.293 39.220 38.000 -0.121 0.000 1.315 71 I HN 0.594 nan 8.210 nan 0.000 0.448 72 C N 3.425 122.955 119.300 0.385 0.000 2.397 72 C HA 1.005 5.469 4.460 0.007 0.000 0.343 72 C C 0.500 175.715 174.990 0.376 0.000 1.188 72 C CA -0.538 58.668 59.018 0.314 0.000 1.992 72 C CB 0.605 28.500 27.740 0.260 0.000 2.358 72 C HN 0.874 nan 8.230 nan 0.000 0.518 73 G N 0.470 109.418 108.800 0.245 0.000 2.667 73 G HA2 0.527 4.492 3.960 0.007 0.000 0.310 73 G HA3 0.527 4.492 3.960 0.007 0.000 0.310 73 G C 0.159 174.841 174.900 -0.363 0.000 1.259 73 G CA -0.464 44.623 45.100 -0.021 0.000 1.019 73 G HN 0.850 nan 8.290 nan 0.000 0.496 74 E N -0.324 119.263 120.200 -1.022 0.000 2.274 74 E HA 0.077 4.431 4.350 0.007 0.000 0.194 74 E C 1.513 177.996 176.600 -0.196 0.000 0.996 74 E CA 0.448 56.529 56.400 -0.532 0.000 0.840 74 E CB 0.127 29.489 29.700 -0.564 0.000 0.772 74 E HN 0.454 nan 8.360 nan 0.000 0.491 75 A N 2.008 124.788 122.820 -0.066 0.000 2.366 75 A HA 0.145 4.469 4.320 0.007 0.000 0.249 75 A C 0.612 178.185 177.584 -0.018 0.000 1.084 75 A CA -0.274 51.773 52.037 0.015 0.000 0.794 75 A CB 0.095 19.151 19.000 0.092 0.000 1.034 75 A HN 0.165 nan 8.150 nan 0.000 0.491 76 T N 0.426 114.973 114.554 -0.012 0.000 2.888 76 T HA 0.351 4.705 4.350 0.007 0.000 0.301 76 T C 0.257 174.939 174.700 -0.029 0.000 1.001 76 T CA 0.245 62.332 62.100 -0.021 0.000 1.147 76 T CB 0.799 69.658 68.868 -0.014 0.000 0.931 76 T HN 0.801 nan 8.240 nan 0.000 0.541 77 Q N -1.017 118.758 119.800 -0.041 0.000 2.374 77 Q HA -0.201 4.143 4.340 0.007 0.000 0.218 77 Q C -0.012 175.929 176.000 -0.099 0.000 0.691 77 Q CA 1.507 57.276 55.803 -0.056 0.000 1.340 77 Q CB -1.781 26.931 28.738 -0.044 0.000 1.498 77 Q HN 1.037 nan 8.270 nan 0.000 0.739 78 E N 1.679 121.820 120.200 -0.099 0.000 1.814 78 E HA 0.107 4.461 4.350 0.007 0.000 0.264 78 E C -0.815 175.614 176.600 -0.284 0.000 1.179 78 E CA 0.044 56.325 56.400 -0.198 0.000 0.972 78 E CB 0.316 29.996 29.700 -0.033 0.000 1.077 78 E HN 0.018 nan 8.360 nan 0.000 0.417 79 D N 3.686 123.859 120.400 -0.377 0.000 2.629 79 D HA 0.192 4.837 4.640 0.007 0.000 0.250 79 D C -1.024 175.097 176.300 -0.297 0.000 1.126 79 D CA -0.373 53.501 54.000 -0.211 0.000 0.852 79 D CB 1.127 41.889 40.800 -0.062 0.000 1.335 79 D HN 0.321 nan 8.370 nan 0.000 0.518 80 Y N 0.726 121.106 120.300 0.134 0.000 2.429 80 Y HA 0.352 4.905 4.550 0.005 0.000 0.342 80 Y C -0.360 175.698 175.900 0.263 0.000 1.004 80 Y CA -1.131 57.076 58.100 0.179 0.000 1.075 80 Y CB 1.595 40.109 38.460 0.091 0.000 1.214 80 Y HN 0.318 nan 8.280 nan 0.000 0.455 81 Y N 1.383 121.867 120.300 0.307 0.000 2.360 81 Y HA 0.590 5.144 4.550 0.006 0.000 0.337 81 Y C -0.431 175.517 175.900 0.081 0.000 1.039 81 Y CA -0.573 57.623 58.100 0.161 0.000 1.109 81 Y CB 1.750 40.256 38.460 0.077 0.000 1.201 81 Y HN 0.628 nan 8.280 nan 0.000 0.458 82 T N 3.669 117.718 114.554 -0.842 0.000 2.881 82 T HA 0.485 4.839 4.350 0.007 0.000 0.290 82 T C 0.342 174.340 174.700 -1.170 0.000 1.000 82 T CA -0.089 61.447 62.100 -0.941 0.000 0.978 82 T CB 0.785 68.954 68.868 -1.166 0.000 0.997 82 T HN 0.913 nan 8.240 nan 0.000 0.443 83 G N 2.139 110.515 108.800 -0.706 0.000 3.192 83 G HA2 0.206 4.170 3.960 0.007 0.000 0.239 83 G HA3 0.206 4.170 3.960 0.007 0.000 0.239 83 G C 0.173 174.911 174.900 -0.270 0.000 1.084 83 G CA -0.181 44.683 45.100 -0.392 0.000 0.784 83 G HN 0.765 nan 8.290 nan 0.000 0.540 84 D N -1.874 118.324 120.400 -0.336 0.000 2.804 84 D HA 0.101 4.745 4.640 0.007 0.000 0.308 84 D C 0.464 176.640 176.300 -0.208 0.000 1.371 84 D CA -1.113 52.758 54.000 -0.215 0.000 0.823 84 D CB -1.062 39.647 40.800 -0.151 0.000 1.126 84 D HN 0.184 nan 8.370 nan 0.000 0.467 85 H N 1.048 119.819 119.070 -0.498 0.000 2.748 85 H HA -0.274 4.286 4.556 0.007 0.000 0.322 85 H C -0.561 174.472 175.328 -0.492 0.000 1.208 85 H CA 1.144 56.827 56.048 -0.608 0.000 1.151 85 H CB -1.384 28.218 29.762 -0.267 0.000 1.505 85 H HN 0.455 nan 8.280 nan 0.000 0.429 86 Y N -4.374 115.662 120.300 -0.440 0.000 4.841 86 Y HA -0.361 4.193 4.550 0.007 0.000 0.242 86 Y C 1.661 177.370 175.900 -0.320 0.000 1.002 86 Y CA 1.267 59.072 58.100 -0.492 0.000 2.011 86 Y CB -2.062 36.379 38.460 -0.032 0.000 1.554 86 Y HN 0.442 nan 8.280 nan 0.000 0.618 87 A N -0.000 122.706 122.820 -0.190 0.000 1.872 87 A HA 0.182 4.506 4.320 0.007 0.000 0.214 87 A C 1.459 178.977 177.584 -0.111 0.000 1.187 87 A CA 1.868 53.862 52.037 -0.072 0.000 0.614 87 A CB -0.226 18.738 19.000 -0.061 0.000 0.826 87 A HN 0.746 nan 8.150 nan 0.000 0.442 88 T N -3.896 110.493 114.554 -0.276 0.000 2.906 88 T HA 0.691 5.045 4.350 0.007 0.000 0.295 88 T C -0.937 173.522 174.700 -0.402 0.000 1.061 88 T CA -0.716 61.274 62.100 -0.183 0.000 1.000 88 T CB 1.455 70.283 68.868 -0.066 0.000 1.103 88 T HN 0.099 nan 8.240 nan 0.000 0.486 89 F N 0.305 120.240 119.950 -0.025 0.000 2.599 89 F HA 0.713 5.245 4.527 0.009 0.000 0.311 89 F C 0.172 176.028 175.800 0.093 0.000 1.076 89 F CA -0.761 57.237 58.000 -0.003 0.000 0.937 89 F CB 2.906 41.847 39.000 -0.098 0.000 1.282 89 F HN 0.682 nan 8.300 nan 0.000 0.460 90 S N 2.003 117.938 115.700 0.391 0.000 2.526 90 S HA 0.586 5.060 4.470 0.007 0.000 0.293 90 S C -1.379 173.449 174.600 0.381 0.000 1.092 90 S CA -0.595 57.795 58.200 0.317 0.000 0.980 90 S CB 2.036 65.373 63.200 0.227 0.000 1.048 90 S HN 0.532 nan 8.310 nan 0.000 0.483 91 L N 3.538 124.939 121.223 0.297 0.000 2.331 91 L HA 0.501 4.845 4.340 0.007 0.000 0.278 91 L C -0.837 176.076 176.870 0.073 0.000 1.106 91 L CA 0.081 55.014 54.840 0.154 0.000 0.824 91 L CB 0.119 42.238 42.059 0.100 0.000 1.142 91 L HN 0.591 nan 8.230 nan 0.000 0.443 92 I N 4.418 124.998 120.570 0.015 0.000 2.371 92 I HA 0.177 4.351 4.170 0.007 0.000 0.290 92 I C -0.355 175.750 176.117 -0.019 0.000 1.028 92 I CA -0.245 61.060 61.300 0.009 0.000 1.345 92 I CB 0.960 38.968 38.000 0.013 0.000 1.407 92 I HN 0.575 nan 8.210 nan 0.000 0.501 93 D N 6.148 126.541 120.400 -0.012 0.000 2.392 93 D HA 0.160 4.804 4.640 0.007 0.000 0.228 93 D C 0.354 176.642 176.300 -0.020 0.000 1.074 93 D CA -0.287 53.703 54.000 -0.015 0.000 0.838 93 D CB 1.240 42.036 40.800 -0.008 0.000 1.067 93 D HN 0.471 nan 8.370 nan 0.000 0.511 94 Q N 1.440 121.227 119.800 -0.022 0.000 2.444 94 Q HA -0.001 4.343 4.340 0.007 0.000 0.206 94 Q C 1.306 177.294 176.000 -0.019 0.000 0.948 94 Q CA 0.610 56.400 55.803 -0.022 0.000 0.946 94 Q CB 0.319 29.043 28.738 -0.023 0.000 1.027 94 Q HN 0.557 nan 8.270 nan 0.000 0.513 95 T N -3.231 111.313 114.554 -0.016 0.000 3.086 95 T HA 0.129 4.483 4.350 0.007 0.000 0.250 95 T C 0.786 175.478 174.700 -0.013 0.000 1.074 95 T CA -0.170 61.922 62.100 -0.014 0.000 0.988 95 T CB -0.311 68.551 68.868 -0.011 0.000 0.988 95 T HN 0.358 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.591 118.600 -0.015 0.000 2.653 96 c HA 0.000 4.574 4.570 0.007 0.000 0.325 96 c CA 0.000 56.320 56.329 -0.016 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568