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 3mop_1_M DATA FIRST_RESID 2 DATA SEQUENCE ACYIYQLPSW VLDDLCRNMD ALSEWDWMEF ASYVITDLTQ LRKIKSMEWV DATA SEQUENCE QGVSITRELL WWWGMRQATV QQLVDLLCRL ELYRAAQIIL NWK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.176 52.037 0.232 0.000 0.836 2 A CB 0.000 19.173 19.000 0.289 0.000 0.831 3 C N -3.166 116.086 119.300 -0.080 0.000 5.041 3 C HA 0.288 4.748 4.460 -0.000 0.000 0.302 3 C C -0.999 173.695 174.990 -0.494 0.000 0.876 3 C CA 0.431 59.288 59.018 -0.269 0.000 2.169 3 C CB -1.145 26.453 27.740 -0.237 0.000 1.883 3 C HN 0.941 nan 8.230 nan 0.000 0.354 4 Y N 2.167 122.274 120.300 -0.322 0.000 2.496 4 Y HA 0.548 5.098 4.550 0.000 0.000 0.331 4 Y C 1.555 177.141 175.900 -0.524 0.000 1.140 4 Y CA -0.303 57.453 58.100 -0.573 0.000 1.166 4 Y CB 0.624 38.447 38.460 -1.062 0.000 1.249 4 Y HN 0.251 nan 8.280 nan 0.000 0.479 5 I N 0.582 120.935 120.570 -0.361 0.000 2.087 5 I HA -0.401 3.769 4.170 -0.000 0.000 0.240 5 I C 2.038 178.083 176.117 -0.119 0.000 1.054 5 I CA 2.080 63.241 61.300 -0.231 0.000 1.311 5 I CB -0.754 37.127 38.000 -0.198 0.000 1.024 5 I HN 0.808 nan 8.210 nan 0.000 0.402 6 Y N 1.823 122.107 120.300 -0.027 0.000 2.651 6 Y HA -0.093 4.457 4.550 0.000 0.000 0.296 6 Y C 1.834 177.746 175.900 0.020 0.000 1.150 6 Y CA 0.291 58.394 58.100 0.006 0.000 1.348 6 Y CB -1.678 36.748 38.460 -0.058 0.000 0.983 6 Y HN 0.339 nan 8.280 nan 0.000 0.555 7 Q N 0.670 120.540 119.800 0.117 0.000 2.222 7 Q HA 0.204 4.544 4.340 -0.000 0.000 0.206 7 Q C -0.305 175.677 176.000 -0.031 0.000 0.877 7 Q CA -0.285 55.586 55.803 0.113 0.000 0.958 7 Q CB 0.420 29.224 28.738 0.109 0.000 1.075 7 Q HN 0.293 nan 8.270 nan 0.000 0.483 8 L N 2.591 123.747 121.223 -0.111 0.000 2.367 8 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 8 L C -2.036 174.649 176.870 -0.307 0.000 1.129 8 L CA -1.541 53.112 54.840 -0.313 0.000 0.839 8 L CB 0.080 41.955 42.059 -0.307 0.000 1.133 8 L HN -0.060 nan 8.230 nan 0.000 0.453 9 P HA 0.070 nan 4.420 nan 0.000 0.265 9 P C 0.720 177.781 177.300 -0.400 0.000 1.193 9 P CA 0.122 62.943 63.100 -0.465 0.000 0.765 9 P CB 0.667 31.845 31.700 -0.870 0.000 0.823 10 S N 1.276 116.908 115.700 -0.114 0.000 2.442 10 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 10 S C 1.280 175.908 174.600 0.046 0.000 1.007 10 S CA 1.088 59.284 58.200 -0.007 0.000 0.965 10 S CB -0.581 62.669 63.200 0.083 0.000 0.773 10 S HN 0.754 nan 8.310 nan 0.000 0.504 11 W N 0.883 122.168 121.300 -0.025 0.000 2.494 11 W HA 0.143 4.803 4.660 -0.000 0.000 0.286 11 W C 1.343 177.842 176.519 -0.033 0.000 1.218 11 W CA 0.241 57.580 57.345 -0.012 0.000 1.313 11 W CB -0.895 28.573 29.460 0.014 0.000 1.105 11 W HN -0.075 nan 8.180 nan 0.000 0.561 12 V N 2.550 121.987 119.914 -0.795 0.000 2.324 12 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 12 V C 2.488 178.412 176.094 -0.283 0.000 1.060 12 V CA 2.144 64.072 62.300 -0.620 0.000 1.042 12 V CB -1.032 30.212 31.823 -0.965 0.000 0.650 12 V HN 0.413 nan 8.190 nan 0.000 0.450 13 L N -0.549 120.535 121.223 -0.231 0.000 2.240 13 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 13 L C 2.223 179.090 176.870 -0.006 0.000 1.106 13 L CA 1.366 56.155 54.840 -0.086 0.000 0.793 13 L CB -0.325 41.704 42.059 -0.050 0.000 0.927 13 L HN 0.380 nan 8.230 nan 0.000 0.446 14 D N 0.428 120.839 120.400 0.018 0.000 2.077 14 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 14 D C 1.684 178.027 176.300 0.071 0.000 0.989 14 D CA 1.440 55.482 54.000 0.070 0.000 0.831 14 D CB 0.019 40.899 40.800 0.134 0.000 0.979 14 D HN 0.253 nan 8.370 nan 0.000 0.449 15 D N -0.114 120.339 120.400 0.089 0.000 2.263 15 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 15 D C 2.069 178.403 176.300 0.057 0.000 0.971 15 D CA 0.276 54.329 54.000 0.088 0.000 0.867 15 D CB 0.030 40.908 40.800 0.130 0.000 0.929 15 D HN 0.253 nan 8.370 nan 0.000 0.492 16 L N -0.196 121.048 121.223 0.035 0.000 2.446 16 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 16 L C 1.533 178.442 176.870 0.066 0.000 1.116 16 L CA 0.562 55.425 54.840 0.040 0.000 0.844 16 L CB 0.322 42.393 42.059 0.020 0.000 0.970 16 L HN -0.079 nan 8.230 nan 0.000 0.457 17 C N 0.107 119.444 119.300 0.062 0.000 2.754 17 C HA 0.198 4.658 4.460 -0.000 0.000 0.276 17 C C 2.315 177.332 174.990 0.045 0.000 1.264 17 C CA -0.444 58.614 59.018 0.066 0.000 1.700 17 C CB -1.133 26.645 27.740 0.064 0.000 1.885 17 C HN 0.467 nan 8.230 nan 0.000 0.607 18 R N 0.874 121.402 120.500 0.047 0.000 2.090 18 R HA 0.072 4.412 4.340 -0.000 0.000 0.219 18 R C 1.465 177.790 176.300 0.041 0.000 1.100 18 R CA 0.548 56.672 56.100 0.040 0.000 0.991 18 R CB -0.614 29.714 30.300 0.048 0.000 0.893 18 R HN 0.542 nan 8.270 nan 0.000 0.443 19 N N 1.270 120.001 118.700 0.050 0.000 2.050 19 N HA -0.101 4.639 4.740 -0.000 0.000 0.178 19 N C 1.805 177.357 175.510 0.070 0.000 1.104 19 N CA 1.045 54.127 53.050 0.053 0.000 0.943 19 N CB -0.303 38.211 38.487 0.044 0.000 1.030 19 N HN -0.086 nan 8.380 nan 0.000 0.437 20 M N 1.155 120.816 119.600 0.101 0.000 2.191 20 M HA -0.279 4.201 4.480 -0.000 0.000 0.246 20 M C 1.419 177.799 176.300 0.134 0.000 1.085 20 M CA 1.663 57.089 55.300 0.209 0.000 1.063 20 M CB -0.826 31.979 32.600 0.342 0.000 1.336 20 M HN 0.297 nan 8.290 nan 0.000 0.398 21 D N -0.015 120.403 120.400 0.029 0.000 2.225 21 D HA -0.079 4.561 4.640 -0.000 0.000 0.229 21 D C 0.490 176.711 176.300 -0.131 0.000 1.096 21 D CA 1.870 55.800 54.000 -0.118 0.000 0.964 21 D CB -0.229 40.534 40.800 -0.063 0.000 1.336 21 D HN 0.386 nan 8.370 nan 0.000 0.511 22 A N 0.022 122.811 122.820 -0.052 0.000 2.906 22 A HA 0.406 4.726 4.320 -0.000 0.000 0.289 22 A C -0.240 177.363 177.584 0.031 0.000 1.675 22 A CA 0.169 52.199 52.037 -0.013 0.000 1.372 22 A CB -0.871 18.132 19.000 0.006 0.000 1.091 22 A HN 0.392 nan 8.150 nan 0.000 0.579 23 L N 2.128 123.385 121.223 0.056 0.000 2.491 23 L HA 0.360 4.700 4.340 -0.000 0.000 0.260 23 L C -0.220 176.751 176.870 0.169 0.000 1.200 23 L CA 0.202 55.107 54.840 0.107 0.000 0.882 23 L CB 0.448 42.577 42.059 0.117 0.000 1.058 23 L HN 0.761 nan 8.230 nan 0.000 0.487 24 S N 1.932 117.726 115.700 0.157 0.000 3.441 24 S HA -0.203 4.267 4.470 -0.000 0.000 0.521 24 S C 1.266 176.054 174.600 0.313 0.000 0.703 24 S CA 1.248 59.572 58.200 0.208 0.000 1.346 24 S CB -0.347 62.968 63.200 0.191 0.000 1.241 24 S HN 1.044 nan 8.310 nan 0.000 0.764 25 E N 2.385 122.778 120.200 0.321 0.000 2.324 25 E HA -0.229 4.121 4.350 -0.000 0.000 0.205 25 E C 1.003 177.885 176.600 0.470 0.000 1.031 25 E CA 2.267 58.907 56.400 0.399 0.000 0.836 25 E CB -0.044 29.883 29.700 0.378 0.000 0.742 25 E HN 0.856 nan 8.360 nan 0.000 0.491 26 W N 0.200 121.618 121.300 0.195 0.000 2.644 26 W HA 0.085 4.745 4.660 -0.000 0.000 0.279 26 W C 2.024 178.620 176.519 0.130 0.000 1.164 26 W CA 0.403 57.833 57.345 0.142 0.000 1.457 26 W CB -0.141 29.370 29.460 0.085 0.000 1.087 26 W HN -0.015 nan 8.180 nan 0.000 0.573 27 D N -0.943 119.681 120.400 0.373 0.000 2.263 27 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 27 D C 1.574 178.016 176.300 0.237 0.000 0.971 27 D CA 1.142 55.285 54.000 0.238 0.000 0.867 27 D CB -0.375 40.531 40.800 0.176 0.000 0.929 27 D HN 0.220 nan 8.370 nan 0.000 0.492 28 W N 0.819 122.195 121.300 0.128 0.000 2.501 28 W HA 0.024 4.684 4.660 -0.000 0.000 0.309 28 W C 2.251 178.848 176.519 0.131 0.000 1.165 28 W CA 0.576 58.007 57.345 0.143 0.000 1.381 28 W CB -0.614 28.916 29.460 0.118 0.000 1.142 28 W HN -0.242 nan 8.180 nan 0.000 0.509 29 M N 0.841 120.430 119.600 -0.018 0.000 2.255 29 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 29 M C 1.278 177.296 176.300 -0.470 0.000 1.071 29 M CA 1.994 57.001 55.300 -0.487 0.000 1.074 29 M CB -0.162 32.376 32.600 -0.104 0.000 1.384 29 M HN 0.021 nan 8.290 nan 0.000 0.415 30 E N -0.975 119.070 120.200 -0.257 0.000 2.474 30 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 30 E C 1.173 177.702 176.600 -0.118 0.000 1.041 30 E CA 0.312 56.590 56.400 -0.203 0.000 0.874 30 E CB -0.081 29.533 29.700 -0.143 0.000 0.914 30 E HN 0.500 nan 8.360 nan 0.000 0.498 31 F N 0.346 120.111 119.950 -0.308 0.000 2.179 31 F HA 0.175 4.702 4.527 -0.000 0.000 0.292 31 F C 1.856 177.453 175.800 -0.338 0.000 1.089 31 F CA 1.183 59.035 58.000 -0.247 0.000 1.295 31 F CB -0.695 38.176 39.000 -0.216 0.000 1.041 31 F HN 0.041 nan 8.300 nan 0.000 0.487 32 A N -0.450 121.949 122.820 -0.703 0.000 1.845 32 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 32 A C 2.393 179.677 177.584 -0.501 0.000 1.195 32 A CA 2.110 53.682 52.037 -0.774 0.000 0.616 32 A CB -1.655 16.728 19.000 -1.029 0.000 0.832 32 A HN 0.423 nan 8.150 nan 0.000 0.443 33 S N -2.431 113.033 115.700 -0.393 0.000 2.465 33 S HA -0.178 4.292 4.470 -0.000 0.000 0.241 33 S C 1.513 176.045 174.600 -0.113 0.000 1.000 33 S CA 1.397 59.461 58.200 -0.227 0.000 0.964 33 S CB -0.456 62.627 63.200 -0.195 0.000 0.763 33 S HN 0.573 nan 8.310 nan 0.000 0.512 34 Y N 0.573 120.677 120.300 -0.326 0.000 2.457 34 Y HA 0.404 4.954 4.550 -0.000 0.000 0.263 34 Y C 1.486 177.160 175.900 -0.377 0.000 1.164 34 Y CA -0.410 57.529 58.100 -0.267 0.000 1.274 34 Y CB 0.053 38.411 38.460 -0.171 0.000 1.097 34 Y HN 0.163 nan 8.280 nan 0.000 0.523 35 V N 1.714 121.318 119.914 -0.517 0.000 3.490 35 V HA 0.058 4.178 4.120 -0.000 0.000 0.315 35 V C 0.610 176.381 176.094 -0.538 0.000 1.284 35 V CA 0.565 62.384 62.300 -0.802 0.000 1.233 35 V CB -1.029 30.181 31.823 -1.021 0.000 1.101 35 V HN 0.428 nan 8.190 nan 0.000 0.425 36 I N -0.590 119.769 120.570 -0.351 0.000 5.582 36 I HA -0.215 3.955 4.170 -0.000 0.000 0.139 36 I C 0.931 176.986 176.117 -0.103 0.000 1.814 36 I CA 1.238 62.418 61.300 -0.200 0.000 2.037 36 I CB -3.120 34.791 38.000 -0.148 0.000 3.362 36 I HN 0.585 nan 8.210 nan 0.000 0.169 37 T N 0.415 114.907 114.554 -0.104 0.000 2.900 37 T HA 0.610 4.960 4.350 -0.000 0.000 0.326 37 T C 0.279 174.962 174.700 -0.028 0.000 1.145 37 T CA 0.037 62.134 62.100 -0.004 0.000 0.963 37 T CB 1.623 70.501 68.868 0.016 0.000 1.512 37 T HN 0.400 nan 8.240 nan 0.000 0.552 38 D N -1.083 119.301 120.400 -0.028 0.000 2.583 38 D HA 0.249 4.889 4.640 -0.000 0.000 0.248 38 D C 0.774 177.043 176.300 -0.050 0.000 1.209 38 D CA -0.790 53.190 54.000 -0.035 0.000 0.848 38 D CB 1.448 42.239 40.800 -0.015 0.000 1.431 38 D HN 0.289 nan 8.370 nan 0.000 0.436 39 L N 0.991 122.187 121.223 -0.045 0.000 1.990 39 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 39 L C 2.655 179.498 176.870 -0.045 0.000 1.072 39 L CA 3.135 57.947 54.840 -0.046 0.000 0.755 39 L CB -1.281 40.757 42.059 -0.036 0.000 0.889 39 L HN 0.810 nan 8.230 nan 0.000 0.432 40 T N -3.861 110.668 114.554 -0.041 0.000 2.684 40 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 40 T C 1.847 176.505 174.700 -0.070 0.000 1.036 40 T CA 1.258 63.331 62.100 -0.045 0.000 1.148 40 T CB -0.485 68.359 68.868 -0.039 0.000 0.863 40 T HN 0.320 nan 8.240 nan 0.000 0.436 41 Q N 0.504 120.248 119.800 -0.094 0.000 2.020 41 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 41 Q C 2.461 178.366 176.000 -0.158 0.000 0.982 41 Q CA 0.998 56.701 55.803 -0.166 0.000 0.838 41 Q CB -0.538 28.070 28.738 -0.217 0.000 0.899 41 Q HN 0.421 nan 8.270 nan 0.000 0.423 42 L N 1.004 122.159 121.223 -0.113 0.000 2.450 42 L HA -0.164 4.176 4.340 -0.000 0.000 0.224 42 L C 2.304 179.164 176.870 -0.017 0.000 1.149 42 L CA 1.132 55.928 54.840 -0.073 0.000 0.816 42 L CB -0.587 41.418 42.059 -0.090 0.000 0.932 42 L HN 0.244 nan 8.230 nan 0.000 0.449 43 R N 0.137 120.621 120.500 -0.027 0.000 2.073 43 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 43 R C 2.095 178.393 176.300 -0.003 0.000 1.134 43 R CA 1.098 57.201 56.100 0.004 0.000 0.952 43 R CB -0.193 30.105 30.300 -0.003 0.000 0.850 43 R HN 0.349 nan 8.270 nan 0.000 0.433 44 K N 1.138 121.509 120.400 -0.048 0.000 1.965 44 K HA -0.158 4.162 4.320 -0.000 0.000 0.218 44 K C 2.100 178.666 176.600 -0.057 0.000 1.048 44 K CA 1.791 58.041 56.287 -0.061 0.000 0.960 44 K CB -0.402 32.033 32.500 -0.108 0.000 0.732 44 K HN 0.137 nan 8.250 nan 0.000 0.444 45 I N 0.179 120.703 120.570 -0.076 0.000 2.953 45 I HA -0.196 3.974 4.170 -0.000 0.000 0.271 45 I C 1.786 177.908 176.117 0.008 0.000 1.286 45 I CA 1.522 62.799 61.300 -0.039 0.000 1.449 45 I CB -0.015 37.961 38.000 -0.039 0.000 1.086 45 I HN 0.184 nan 8.210 nan 0.000 0.483 46 K N 0.641 121.059 120.400 0.030 0.000 2.128 46 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 46 K C 2.080 178.560 176.600 -0.200 0.000 1.050 46 K CA 1.097 57.374 56.287 -0.016 0.000 0.966 46 K CB -0.032 32.571 32.500 0.173 0.000 0.759 46 K HN 0.412 nan 8.250 nan 0.000 0.454 47 S N 1.298 116.964 115.700 -0.057 0.000 2.380 47 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 47 S C 1.820 176.306 174.600 -0.190 0.000 1.043 47 S CA 1.891 60.079 58.200 -0.020 0.000 1.038 47 S CB -0.353 62.864 63.200 0.029 0.000 0.872 47 S HN 0.326 nan 8.310 nan 0.000 0.456 48 M N 0.748 120.222 119.600 -0.210 0.000 2.358 48 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 48 M C 2.245 178.334 176.300 -0.351 0.000 1.064 48 M CA 1.069 56.243 55.300 -0.210 0.000 1.093 48 M CB -0.300 32.211 32.600 -0.150 0.000 1.401 48 M HN 0.170 nan 8.290 nan 0.000 0.440 49 E N 0.234 120.020 120.200 -0.690 0.000 2.077 49 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 49 E C 0.411 176.668 176.600 -0.573 0.000 0.989 49 E CA 1.456 57.339 56.400 -0.862 0.000 0.800 49 E CB -0.231 28.591 29.700 -1.465 0.000 0.746 49 E HN 0.634 nan 8.360 nan 0.000 0.452 50 W N 0.540 121.805 121.300 -0.058 0.000 3.066 50 W HA 0.401 5.061 4.660 -0.000 0.000 0.442 50 W C -0.078 176.421 176.519 -0.034 0.000 0.820 50 W CA -0.686 56.633 57.345 -0.043 0.000 2.047 50 W CB -0.022 29.417 29.460 -0.034 0.000 0.980 50 W HN -0.208 nan 8.180 nan 0.000 0.825 51 V N 1.553 121.491 119.914 0.041 0.000 2.876 51 V HA 0.228 4.348 4.120 -0.000 0.000 0.312 51 V C 0.258 176.351 176.094 -0.003 0.000 1.085 51 V CA -1.067 61.246 62.300 0.023 0.000 0.945 51 V CB 2.023 33.842 31.823 -0.008 0.000 1.017 51 V HN -0.028 nan 8.190 nan 0.000 0.428 52 Q N 3.290 123.093 119.800 0.005 0.000 3.910 52 Q HA -0.111 4.229 4.340 -0.000 0.000 0.382 52 Q C 1.004 176.993 176.000 -0.018 0.000 1.094 52 Q CA 1.205 57.007 55.803 -0.002 0.000 1.335 52 Q CB -0.903 27.832 28.738 -0.004 0.000 0.996 52 Q HN 1.271 nan 8.270 nan 0.000 0.454 53 G N 2.026 110.816 108.800 -0.016 0.000 2.246 53 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.227 53 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.227 53 G C 0.139 175.012 174.900 -0.045 0.000 0.404 53 G CA 0.552 45.635 45.100 -0.029 0.000 1.034 53 G HN 0.837 nan 8.290 nan 0.000 0.425 54 V N 0.353 120.222 119.914 -0.074 0.000 2.447 54 V HA 0.718 4.838 4.120 -0.000 0.000 0.292 54 V C 0.350 176.384 176.094 -0.100 0.000 1.021 54 V CA -0.471 61.782 62.300 -0.078 0.000 0.850 54 V CB 1.576 33.351 31.823 -0.081 0.000 1.005 54 V HN 0.744 nan 8.190 nan 0.000 0.426 55 S N 6.002 121.663 115.700 -0.065 0.000 2.714 55 S HA 0.144 4.614 4.470 -0.000 0.000 0.318 55 S C 1.319 175.880 174.600 -0.066 0.000 1.219 55 S CA 0.059 58.222 58.200 -0.062 0.000 1.175 55 S CB 0.091 63.289 63.200 -0.004 0.000 0.961 55 S HN 0.833 nan 8.310 nan 0.000 0.518 56 I N 2.995 123.465 120.570 -0.166 0.000 2.399 56 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 56 I C 2.142 178.296 176.117 0.062 0.000 1.146 56 I CA 1.320 62.521 61.300 -0.165 0.000 1.412 56 I CB -0.272 37.433 38.000 -0.491 0.000 1.076 56 I HN 0.687 nan 8.210 nan 0.000 0.432 57 T N -1.596 113.013 114.554 0.092 0.000 2.978 57 T HA -0.050 4.300 4.350 -0.000 0.000 0.262 57 T C 2.033 176.871 174.700 0.231 0.000 1.063 57 T CA -0.009 62.250 62.100 0.265 0.000 1.140 57 T CB -0.205 68.831 68.868 0.281 0.000 0.886 57 T HN 0.178 nan 8.240 nan 0.000 0.470 58 R N 1.515 122.105 120.500 0.151 0.000 2.122 58 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 58 R C 2.262 178.700 176.300 0.230 0.000 1.129 58 R CA 1.969 58.161 56.100 0.155 0.000 0.925 58 R CB -0.657 29.686 30.300 0.073 0.000 0.850 58 R HN 0.317 nan 8.270 nan 0.000 0.431 59 E N 0.395 120.706 120.200 0.185 0.000 2.110 59 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 59 E C 1.756 178.578 176.600 0.370 0.000 0.988 59 E CA 0.699 57.245 56.400 0.243 0.000 0.804 59 E CB -0.342 29.426 29.700 0.114 0.000 0.745 59 E HN 0.169 nan 8.360 nan 0.000 0.458 60 L N -0.230 121.191 121.223 0.330 0.000 2.109 60 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 60 L C 1.880 178.980 176.870 0.384 0.000 1.086 60 L CA 1.371 56.433 54.840 0.369 0.000 0.760 60 L CB -0.303 41.935 42.059 0.298 0.000 0.910 60 L HN 0.164 nan 8.230 nan 0.000 0.437 61 L N -2.089 119.352 121.223 0.363 0.000 2.005 61 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 61 L C 2.364 179.456 176.870 0.370 0.000 1.072 61 L CA 1.750 56.810 54.840 0.366 0.000 0.744 61 L CB -0.660 41.587 42.059 0.313 0.000 0.895 61 L HN 0.502 nan 8.230 nan 0.000 0.433 62 W N 0.388 121.821 121.300 0.221 0.000 2.363 62 W HA -0.277 4.383 4.660 -0.000 0.000 0.296 62 W C 2.466 179.136 176.519 0.251 0.000 1.212 62 W CA 1.486 58.954 57.345 0.205 0.000 1.260 62 W CB -0.378 29.177 29.460 0.157 0.000 1.131 62 W HN 0.367 nan 8.180 nan 0.000 0.530 63 W N 0.014 121.486 121.300 0.287 0.000 2.425 63 W HA -0.206 4.454 4.660 -0.000 0.000 0.277 63 W C 1.415 177.962 176.519 0.047 0.000 1.231 63 W CA 1.001 58.389 57.345 0.071 0.000 1.248 63 W CB -1.238 28.339 29.460 0.194 0.000 1.117 63 W HN 0.115 nan 8.180 nan 0.000 0.568 64 W N 2.232 123.288 121.300 -0.407 0.000 2.518 64 W HA 0.144 4.804 4.660 -0.000 0.000 0.273 64 W C 2.459 178.724 176.519 -0.424 0.000 1.247 64 W CA 2.021 59.031 57.345 -0.558 0.000 1.288 64 W CB -0.949 28.329 29.460 -0.303 0.000 1.107 64 W HN -0.049 nan 8.180 nan 0.000 0.586 65 G N 0.779 109.465 108.800 -0.190 0.000 2.480 65 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.216 65 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.216 65 G C 1.411 176.157 174.900 -0.258 0.000 1.200 65 G CA 1.446 46.426 45.100 -0.199 0.000 0.782 65 G HN 0.143 nan 8.290 nan 0.000 0.554 66 M N 0.071 119.338 119.600 -0.555 0.000 2.331 66 M HA -0.004 4.476 4.480 -0.000 0.000 0.260 66 M C 1.807 177.898 176.300 -0.348 0.000 1.072 66 M CA 1.058 56.054 55.300 -0.506 0.000 1.065 66 M CB -0.170 32.101 32.600 -0.549 0.000 1.392 66 M HN 0.082 nan 8.290 nan 0.000 0.427 67 R N -0.188 120.071 120.500 -0.401 0.000 2.586 67 R HA 0.217 4.557 4.340 -0.000 0.000 0.306 67 R C -0.044 176.093 176.300 -0.271 0.000 1.079 67 R CA 0.070 55.969 56.100 -0.335 0.000 1.083 67 R CB -0.006 30.042 30.300 -0.420 0.000 1.306 67 R HN 0.299 nan 8.270 nan 0.000 0.567 68 Q N -1.745 117.904 119.800 -0.252 0.000 2.503 68 Q HA -0.188 4.152 4.340 -0.000 0.000 0.267 68 Q C -0.699 175.177 176.000 -0.206 0.000 1.030 68 Q CA 1.036 56.719 55.803 -0.201 0.000 1.041 68 Q CB -1.987 26.682 28.738 -0.115 0.000 1.406 68 Q HN 0.478 nan 8.270 nan 0.000 0.524 69 A N 0.715 123.255 122.820 -0.467 0.000 2.477 69 A HA 0.408 4.728 4.320 -0.000 0.000 0.246 69 A C 1.057 178.313 177.584 -0.547 0.000 1.078 69 A CA 0.575 52.132 52.037 -0.801 0.000 0.770 69 A CB 0.376 18.358 19.000 -1.697 0.000 1.011 69 A HN 0.277 nan 8.150 nan 0.000 0.494 70 T N 0.902 115.128 114.554 -0.548 0.000 2.885 70 T HA 0.222 4.572 4.350 -0.000 0.000 0.356 70 T C 1.326 175.745 174.700 -0.469 0.000 1.137 70 T CA 0.304 62.100 62.100 -0.507 0.000 1.014 70 T CB 0.377 69.001 68.868 -0.406 0.000 1.410 70 T HN 1.095 nan 8.240 nan 0.000 0.532 71 V N 0.224 119.929 119.914 -0.347 0.000 3.612 71 V HA 0.029 4.149 4.120 -0.000 0.000 0.268 71 V C 1.962 177.970 176.094 -0.144 0.000 1.365 71 V CA 0.231 62.392 62.300 -0.230 0.000 1.044 71 V CB -0.370 31.346 31.823 -0.178 0.000 0.820 71 V HN 0.735 nan 8.190 nan 0.000 0.444 72 Q N -0.246 119.462 119.800 -0.154 0.000 2.436 72 Q HA -0.149 4.191 4.340 -0.000 0.000 0.209 72 Q C 1.513 177.479 176.000 -0.057 0.000 0.965 72 Q CA 1.290 57.041 55.803 -0.087 0.000 0.910 72 Q CB -0.255 28.427 28.738 -0.093 0.000 0.980 72 Q HN 0.736 nan 8.270 nan 0.000 0.491 73 Q N -0.223 119.512 119.800 -0.109 0.000 2.402 73 Q HA 0.177 4.517 4.340 -0.000 0.000 0.206 73 Q C 1.988 178.111 176.000 0.205 0.000 0.919 73 Q CA -0.070 55.726 55.803 -0.012 0.000 0.923 73 Q CB 0.401 29.030 28.738 -0.181 0.000 1.048 73 Q HN 0.229 nan 8.270 nan 0.000 0.515 74 L N 1.113 122.401 121.223 0.108 0.000 2.068 74 L HA -0.094 4.246 4.340 -0.000 0.000 0.204 74 L C 2.375 179.372 176.870 0.213 0.000 1.076 74 L CA 1.192 56.225 54.840 0.321 0.000 0.753 74 L CB -0.354 41.817 42.059 0.187 0.000 0.910 74 L HN 0.186 nan 8.230 nan 0.000 0.439 75 V N -2.097 117.876 119.914 0.098 0.000 2.295 75 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 75 V C 2.164 178.303 176.094 0.075 0.000 1.049 75 V CA 1.865 64.206 62.300 0.068 0.000 1.024 75 V CB -1.032 30.815 31.823 0.040 0.000 0.648 75 V HN 0.270 nan 8.190 nan 0.000 0.447 76 D N 1.211 121.661 120.400 0.083 0.000 2.160 76 D HA -0.178 4.462 4.640 -0.000 0.000 0.189 76 D C 1.721 178.088 176.300 0.112 0.000 1.003 76 D CA 2.031 56.082 54.000 0.086 0.000 0.846 76 D CB -0.525 40.325 40.800 0.083 0.000 0.949 76 D HN 0.474 nan 8.370 nan 0.000 0.446 77 L N 0.370 121.708 121.223 0.191 0.000 2.645 77 L HA 0.075 4.415 4.340 -0.000 0.000 0.235 77 L C 1.573 178.532 176.870 0.149 0.000 1.150 77 L CA 0.150 55.139 54.840 0.248 0.000 0.911 77 L CB 0.131 42.415 42.059 0.375 0.000 1.077 77 L HN 0.054 nan 8.230 nan 0.000 0.438 78 L N -2.497 118.743 121.223 0.027 0.000 2.616 78 L HA 0.053 4.393 4.340 -0.000 0.000 0.229 78 L C 1.359 178.116 176.870 -0.188 0.000 1.110 78 L CA 0.252 55.011 54.840 -0.135 0.000 0.884 78 L CB 0.135 42.144 42.059 -0.085 0.000 1.115 78 L HN 0.430 nan 8.230 nan 0.000 0.481 79 C N -0.906 118.322 119.300 -0.119 0.000 2.341 79 C HA 0.075 4.535 4.460 -0.000 0.000 0.372 79 C C 2.314 177.215 174.990 -0.149 0.000 1.430 79 C CA -0.310 58.602 59.018 -0.177 0.000 2.316 79 C CB -0.151 27.577 27.740 -0.019 0.000 2.416 79 C HN 0.380 nan 8.230 nan 0.000 0.583 80 R N 1.040 121.526 120.500 -0.023 0.000 2.395 80 R HA 0.058 4.398 4.340 -0.000 0.000 0.202 80 R C 0.964 177.260 176.300 -0.006 0.000 1.088 80 R CA 0.621 56.737 56.100 0.026 0.000 1.090 80 R CB -0.285 30.087 30.300 0.120 0.000 0.876 80 R HN 0.519 nan 8.270 nan 0.000 0.477 81 L N -0.468 120.699 121.223 -0.094 0.000 3.360 81 L HA 0.127 4.467 4.340 -0.000 0.000 0.303 81 L C -0.269 176.466 176.870 -0.226 0.000 1.218 81 L CA 0.160 54.922 54.840 -0.129 0.000 1.059 81 L CB 0.499 42.523 42.059 -0.059 0.000 1.468 81 L HN 0.119 nan 8.230 nan 0.000 0.614 82 E N -0.383 119.582 120.200 -0.391 0.000 3.070 82 E HA -0.254 4.096 4.350 -0.000 0.000 0.285 82 E C 0.217 176.424 176.600 -0.656 0.000 0.972 82 E CA 0.341 56.340 56.400 -0.667 0.000 0.915 82 E CB -1.465 28.109 29.700 -0.210 0.000 1.466 82 E HN 0.291 nan 8.360 nan 0.000 0.432 83 L N 1.313 122.233 121.223 -0.506 0.000 2.865 83 L HA 0.162 4.502 4.340 -0.000 0.000 0.233 83 L C 0.840 177.581 176.870 -0.216 0.000 1.320 83 L CA -0.180 54.490 54.840 -0.283 0.000 1.225 83 L CB -0.163 41.731 42.059 -0.275 0.000 1.542 83 L HN 0.159 nan 8.230 nan 0.000 0.432 84 Y N -1.314 118.970 120.300 -0.027 0.000 2.224 84 Y HA -0.233 4.317 4.550 -0.000 0.000 0.289 84 Y C 2.524 178.418 175.900 -0.009 0.000 1.146 84 Y CA 0.643 58.736 58.100 -0.013 0.000 1.182 84 Y CB -0.651 37.809 38.460 0.000 0.000 0.983 84 Y HN 0.276 nan 8.280 nan 0.000 0.524 85 R N 0.542 121.165 120.500 0.205 0.000 2.198 85 R HA -0.300 4.040 4.340 -0.000 0.000 0.258 85 R C 2.069 178.410 176.300 0.070 0.000 1.173 85 R CA 1.516 57.685 56.100 0.115 0.000 0.991 85 R CB -0.351 30.004 30.300 0.091 0.000 0.879 85 R HN 0.483 nan 8.270 nan 0.000 0.460 86 A N -0.322 122.520 122.820 0.035 0.000 1.881 86 A HA 0.196 4.516 4.320 -0.000 0.000 0.210 86 A C 2.196 179.796 177.584 0.026 0.000 1.239 86 A CA 0.699 52.745 52.037 0.014 0.000 0.629 86 A CB -0.707 18.271 19.000 -0.037 0.000 0.906 86 A HN 0.396 nan 8.150 nan 0.000 0.460 87 A N -0.960 121.871 122.820 0.019 0.000 2.148 87 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 87 A C 1.924 179.546 177.584 0.064 0.000 1.161 87 A CA 1.796 53.856 52.037 0.038 0.000 0.662 87 A CB -0.506 18.517 19.000 0.039 0.000 0.799 87 A HN 0.451 nan 8.150 nan 0.000 0.466 88 Q N -0.425 119.420 119.800 0.076 0.000 2.364 88 Q HA -0.108 4.232 4.340 -0.000 0.000 0.207 88 Q C 1.950 177.996 176.000 0.077 0.000 0.970 88 Q CA 1.410 57.260 55.803 0.079 0.000 0.888 88 Q CB -0.359 28.427 28.738 0.079 0.000 0.951 88 Q HN 0.986 nan 8.270 nan 0.000 0.469 89 I N -2.223 118.389 120.570 0.070 0.000 2.585 89 I HA 0.002 4.172 4.170 -0.000 0.000 0.254 89 I C 1.757 177.917 176.117 0.072 0.000 1.129 89 I CA 0.671 62.016 61.300 0.075 0.000 1.455 89 I CB -0.203 37.832 38.000 0.060 0.000 1.111 89 I HN 0.062 nan 8.210 nan 0.000 0.433 90 I N 0.167 120.764 120.570 0.044 0.000 3.749 90 I HA 0.065 4.235 4.170 -0.000 0.000 0.314 90 I C 0.704 176.878 176.117 0.094 0.000 1.278 90 I CA 0.350 61.669 61.300 0.032 0.000 1.158 90 I CB 0.252 38.240 38.000 -0.019 0.000 1.018 90 I HN 0.243 nan 8.210 nan 0.000 0.435 91 L N 0.756 122.044 121.223 0.108 0.000 2.781 91 L HA 0.259 4.599 4.340 -0.000 0.000 0.245 91 L C 1.052 177.999 176.870 0.128 0.000 1.118 91 L CA 0.567 55.473 54.840 0.110 0.000 0.918 91 L CB -0.710 41.398 42.059 0.081 0.000 1.246 91 L HN 0.378 nan 8.230 nan 0.000 0.526 92 N N -0.607 118.184 118.700 0.152 0.000 2.542 92 N HA -0.091 4.649 4.740 -0.000 0.000 0.234 92 N C 0.860 176.536 175.510 0.277 0.000 1.257 92 N CA 0.036 53.189 53.050 0.173 0.000 0.883 92 N CB 0.365 38.952 38.487 0.167 0.000 1.197 92 N HN 0.464 nan 8.380 nan 0.000 0.488 93 W N 0.686 121.989 121.300 0.006 0.000 4.862 93 W HA 0.084 4.744 4.660 -0.000 0.000 0.164 93 W C -0.132 176.377 176.519 -0.017 0.000 1.072 93 W CA 0.126 57.464 57.345 -0.013 0.000 1.730 93 W CB 0.370 29.799 29.460 -0.051 0.000 0.542 93 W HN -0.272 nan 8.180 nan 0.000 1.046 94 K N 0.000 120.526 120.400 0.211 0.000 2.780 94 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 94 K CA 0.000 56.349 56.287 0.104 0.000 0.838 94 K CB 0.000 32.517 32.500 0.028 0.000 1.064 94 K HN 0.000 nan 8.250 nan 0.000 0.543