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 2qar_1_E DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLSPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDVLYEL LQHILKQRDL EAEAAAAEAA AKA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.684 174.600 0.139 0.000 1.055 15 S CA 0.000 58.263 58.200 0.105 0.000 1.107 15 S CB 0.000 63.250 63.200 0.084 0.000 0.593 16 I N 2.113 122.793 120.570 0.183 0.000 2.330 16 I HA 0.639 4.809 4.170 -0.001 0.000 0.289 16 I C 0.710 176.961 176.117 0.224 0.000 1.001 16 I CA -0.542 60.917 61.300 0.266 0.000 1.193 16 I CB 1.471 39.681 38.000 0.349 0.000 1.345 16 I HN 0.865 nan 8.210 nan 0.000 0.461 17 R N 7.204 127.850 120.500 0.243 0.000 2.310 17 R HA 0.624 4.964 4.340 -0.001 0.000 0.316 17 R C -0.835 175.520 176.300 0.092 0.000 1.004 17 R CA -0.538 55.651 56.100 0.147 0.000 0.900 17 R CB 0.458 30.828 30.300 0.116 0.000 1.152 17 R HN 0.628 nan 8.270 nan 0.000 0.513 18 L N 2.908 124.046 121.223 -0.142 0.000 2.473 18 L HA 0.283 4.623 4.340 -0.001 0.000 0.268 18 L C -1.696 174.890 176.870 -0.474 0.000 1.215 18 L CA -1.618 52.864 54.840 -0.596 0.000 0.823 18 L CB 1.192 43.006 42.059 -0.409 0.000 1.099 18 L HN 0.449 nan 8.230 nan 0.000 0.483 19 P HA -0.034 nan 4.420 nan 0.000 0.265 19 P C -0.050 177.068 177.300 -0.304 0.000 1.193 19 P CA 0.066 62.939 63.100 -0.378 0.000 0.765 19 P CB 0.796 32.232 31.700 -0.440 0.000 0.823 20 A N 3.789 126.548 122.820 -0.102 0.000 2.032 20 A HA -0.235 4.084 4.320 -0.001 0.000 0.221 20 A C 1.766 179.332 177.584 -0.030 0.000 1.165 20 A CA 1.660 53.670 52.037 -0.045 0.000 0.645 20 A CB -1.403 17.606 19.000 0.015 0.000 0.807 20 A HN 0.789 nan 8.150 nan 0.000 0.453 21 H N -1.327 117.706 119.070 -0.061 0.000 2.555 21 H HA 0.183 4.738 4.556 -0.001 0.000 0.269 21 H C 1.167 176.464 175.328 -0.053 0.000 0.988 21 H CA 0.962 56.980 56.048 -0.049 0.000 1.178 21 H CB -0.333 29.394 29.762 -0.057 0.000 1.373 21 H HN 0.465 nan 8.280 nan 0.000 0.588 22 L N 0.634 121.576 121.223 -0.468 0.000 2.728 22 L HA 0.235 4.574 4.340 -0.001 0.000 0.238 22 L C 1.671 178.582 176.870 0.068 0.000 1.143 22 L CA -0.084 54.574 54.840 -0.304 0.000 0.937 22 L CB 0.237 41.937 42.059 -0.598 0.000 1.225 22 L HN 0.040 nan 8.230 nan 0.000 0.507 23 R N 0.002 120.509 120.500 0.012 0.000 2.328 23 R HA 0.101 4.441 4.340 -0.001 0.000 0.206 23 R C -0.018 176.335 176.300 0.087 0.000 0.990 23 R CA -0.019 56.107 56.100 0.043 0.000 1.085 23 R CB 0.062 30.361 30.300 -0.001 0.000 0.998 23 R HN 0.116 nan 8.270 nan 0.000 0.484 24 L N 1.162 122.489 121.223 0.175 0.000 2.421 24 L HA 0.088 4.427 4.340 -0.001 0.000 0.263 24 L C 0.443 177.355 176.870 0.069 0.000 1.122 24 L CA -0.117 54.821 54.840 0.163 0.000 0.804 24 L CB 1.007 43.209 42.059 0.237 0.000 1.150 24 L HN 0.030 nan 8.230 nan 0.000 0.457 25 Q N 3.829 123.655 119.800 0.043 0.000 2.263 25 Q HA 0.005 4.345 4.340 -0.001 0.000 0.289 25 Q C -1.575 174.092 176.000 -0.556 0.000 1.061 25 Q CA -1.260 54.422 55.803 -0.201 0.000 0.927 25 Q CB 0.192 28.859 28.738 -0.118 0.000 1.154 25 Q HN 0.413 nan 8.270 nan 0.000 0.378 26 P HA -0.201 nan 4.420 nan 0.000 0.218 26 P C 1.040 177.795 177.300 -0.909 0.000 1.146 26 P CA 1.150 63.182 63.100 -1.780 0.000 0.820 26 P CB 0.085 30.842 31.700 -1.573 0.000 0.778 27 I N -2.354 117.808 120.570 -0.680 0.000 2.756 27 I HA -0.213 3.957 4.170 -0.001 0.000 0.262 27 I C 1.207 177.053 176.117 -0.450 0.000 1.225 27 I CA 1.273 62.243 61.300 -0.551 0.000 1.472 27 I CB -0.077 37.546 38.000 -0.629 0.000 1.094 27 I HN -0.027 nan 8.210 nan 0.000 0.454 28 Y N -1.417 118.809 120.300 -0.124 0.000 2.457 28 Y HA 0.043 4.592 4.550 -0.001 0.000 0.263 28 Y C 0.377 176.372 175.900 0.158 0.000 1.164 28 Y CA -0.987 57.119 58.100 0.010 0.000 1.274 28 Y CB -0.064 38.402 38.460 0.010 0.000 1.097 28 Y HN 0.060 nan 8.280 nan 0.000 0.523 29 W N 2.810 124.134 121.300 0.040 0.000 2.264 29 W HA 0.117 4.777 4.660 -0.001 0.000 0.331 29 W C 1.010 177.549 176.519 0.034 0.000 1.364 29 W CA -0.805 56.549 57.345 0.015 0.000 1.253 29 W CB 0.142 29.564 29.460 -0.064 0.000 1.215 29 W HN -0.010 nan 8.180 nan 0.000 0.561 30 S N 3.062 118.906 115.700 0.239 0.000 2.626 30 S HA 0.204 4.674 4.470 -0.001 0.000 0.257 30 S C 1.425 176.108 174.600 0.139 0.000 1.288 30 S CA -0.280 58.011 58.200 0.151 0.000 0.980 30 S CB 0.964 64.225 63.200 0.103 0.000 0.975 30 S HN 0.569 nan 8.310 nan 0.000 0.577 31 R N 0.107 120.674 120.500 0.111 0.000 2.092 31 R HA -0.107 4.233 4.340 -0.001 0.000 0.231 31 R C 1.208 177.564 176.300 0.093 0.000 1.119 31 R CA 1.845 58.011 56.100 0.111 0.000 0.970 31 R CB -0.620 29.738 30.300 0.095 0.000 0.864 31 R HN 0.732 nan 8.270 nan 0.000 0.440 32 D N 0.637 121.077 120.400 0.067 0.000 2.117 32 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 32 D C 1.399 177.711 176.300 0.020 0.000 0.987 32 D CA 1.249 55.278 54.000 0.047 0.000 0.829 32 D CB -0.365 40.455 40.800 0.034 0.000 0.961 32 D HN 0.227 nan 8.370 nan 0.000 0.460 33 D N 0.054 120.440 120.400 -0.024 0.000 2.133 33 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 33 D C 2.275 178.388 176.300 -0.312 0.000 0.997 33 D CA 0.517 54.391 54.000 -0.210 0.000 0.840 33 D CB -0.372 40.231 40.800 -0.328 0.000 0.947 33 D HN 0.075 nan 8.370 nan 0.000 0.452 34 V N 1.372 121.228 119.914 -0.097 0.000 2.332 34 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 34 V C 2.528 178.731 176.094 0.182 0.000 1.055 34 V CA 1.916 64.264 62.300 0.081 0.000 1.038 34 V CB -0.812 31.139 31.823 0.213 0.000 0.651 34 V HN 0.210 nan 8.190 nan 0.000 0.450 35 A N -0.803 122.095 122.820 0.131 0.000 1.930 35 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 35 A C 2.159 179.814 177.584 0.117 0.000 1.175 35 A CA 1.418 53.537 52.037 0.137 0.000 0.627 35 A CB -0.382 18.683 19.000 0.108 0.000 0.815 35 A HN 0.540 nan 8.150 nan 0.000 0.443 36 Q N -1.675 118.179 119.800 0.089 0.000 2.167 36 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 36 Q C 1.762 177.850 176.000 0.146 0.000 0.970 36 Q CA 1.341 57.213 55.803 0.114 0.000 0.855 36 Q CB -0.612 28.224 28.738 0.163 0.000 0.911 36 Q HN 0.925 nan 8.270 nan 0.000 0.438 37 W N 1.606 122.822 121.300 -0.140 0.000 2.358 37 W HA -0.140 4.519 4.660 -0.000 0.000 0.303 37 W C 1.625 178.257 176.519 0.188 0.000 1.208 37 W CA 1.238 58.534 57.345 -0.082 0.000 1.274 37 W CB -0.397 28.858 29.460 -0.342 0.000 1.138 37 W HN 0.070 nan 8.180 nan 0.000 0.515 38 L N 0.605 121.831 121.223 0.005 0.000 2.027 38 L HA -0.182 4.158 4.340 -0.001 0.000 0.206 38 L C 2.581 179.421 176.870 -0.050 0.000 1.074 38 L CA 1.900 56.647 54.840 -0.154 0.000 0.745 38 L CB -1.122 40.941 42.059 0.008 0.000 0.898 38 L HN -0.080 nan 8.230 nan 0.000 0.433 39 K N -0.184 120.244 120.400 0.048 0.000 2.032 39 K HA -0.274 4.045 4.320 -0.001 0.000 0.209 39 K C 2.109 178.744 176.600 0.059 0.000 1.048 39 K CA 1.932 58.251 56.287 0.054 0.000 0.927 39 K CB -0.433 32.116 32.500 0.081 0.000 0.712 39 K HN 0.292 nan 8.250 nan 0.000 0.441 40 W N 0.957 122.217 121.300 -0.067 0.000 2.338 40 W HA -0.204 4.455 4.660 -0.001 0.000 0.304 40 W C 1.885 178.337 176.519 -0.111 0.000 1.212 40 W CA 2.348 59.648 57.345 -0.074 0.000 1.264 40 W CB -0.498 28.936 29.460 -0.044 0.000 1.142 40 W HN 0.189 nan 8.180 nan 0.000 0.512 41 A N 0.127 122.832 122.820 -0.192 0.000 1.902 41 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 41 A C 1.998 179.452 177.584 -0.217 0.000 1.181 41 A CA 1.910 53.745 52.037 -0.336 0.000 0.623 41 A CB -1.153 17.679 19.000 -0.279 0.000 0.818 41 A HN 0.541 nan 8.150 nan 0.000 0.443 42 E N 0.050 120.150 120.200 -0.168 0.000 2.049 42 E HA -0.247 4.103 4.350 -0.001 0.000 0.198 42 E C 1.762 178.267 176.600 -0.158 0.000 1.007 42 E CA 1.595 57.931 56.400 -0.108 0.000 0.809 42 E CB -0.173 29.488 29.700 -0.065 0.000 0.749 42 E HN 0.632 nan 8.360 nan 0.000 0.450 43 N N 0.370 118.936 118.700 -0.223 0.000 2.171 43 N HA -0.173 4.566 4.740 -0.001 0.000 0.184 43 N C 1.857 177.136 175.510 -0.385 0.000 1.021 43 N CA 1.204 54.108 53.050 -0.242 0.000 0.854 43 N CB -0.315 38.057 38.487 -0.191 0.000 0.994 43 N HN 0.217 nan 8.380 nan 0.000 0.426 44 E N 0.377 120.161 120.200 -0.693 0.000 2.110 44 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 44 E C 0.603 176.619 176.600 -0.973 0.000 0.988 44 E CA 1.208 56.993 56.400 -1.024 0.000 0.804 44 E CB -0.133 28.452 29.700 -1.858 0.000 0.745 44 E HN 0.358 nan 8.360 nan 0.000 0.458 45 F N -0.315 119.423 119.950 -0.354 0.000 2.654 45 F HA 0.330 4.856 4.527 -0.000 0.000 0.303 45 F C 0.405 176.106 175.800 -0.166 0.000 1.099 45 F CA -0.077 57.781 58.000 -0.237 0.000 1.270 45 F CB 0.498 39.358 39.000 -0.234 0.000 1.024 45 F HN -0.250 nan 8.300 nan 0.000 0.548 46 S N 1.623 117.282 115.700 -0.069 0.000 3.559 46 S HA -0.196 4.274 4.470 -0.001 0.000 0.369 46 S C 0.098 174.684 174.600 -0.025 0.000 0.987 46 S CA 0.139 58.306 58.200 -0.056 0.000 1.187 46 S CB -1.933 61.236 63.200 -0.051 0.000 0.914 46 S HN 0.279 nan 8.310 nan 0.000 0.480 47 L N 0.472 121.685 121.223 -0.016 0.000 2.416 47 L HA 0.429 4.769 4.340 -0.001 0.000 0.262 47 L C 1.090 177.946 176.870 -0.023 0.000 1.093 47 L CA -0.720 54.117 54.840 -0.006 0.000 0.801 47 L CB 0.669 42.735 42.059 0.012 0.000 1.191 47 L HN 0.121 nan 8.230 nan 0.000 0.459 48 S N 1.037 116.721 115.700 -0.027 0.000 2.560 48 S HA 0.098 4.568 4.470 -0.001 0.000 0.284 48 S C -2.198 172.408 174.600 0.009 0.000 1.327 48 S CA -0.747 57.426 58.200 -0.044 0.000 1.055 48 S CB 0.215 63.337 63.200 -0.129 0.000 0.868 48 S HN 0.351 nan 8.310 nan 0.000 0.506 49 P HA 0.025 nan 4.420 nan 0.000 0.260 49 P C -0.806 176.524 177.300 0.051 0.000 1.172 49 P CA 0.551 63.663 63.100 0.020 0.000 0.760 49 P CB -0.024 31.683 31.700 0.013 0.000 0.773 50 I N 2.889 123.491 120.570 0.053 0.000 2.315 50 I HA 0.176 4.346 4.170 -0.001 0.000 0.291 50 I C 0.931 177.093 176.117 0.074 0.000 1.006 50 I CA -0.645 60.703 61.300 0.081 0.000 1.265 50 I CB 0.651 38.710 38.000 0.097 0.000 1.387 50 I HN 0.233 nan 8.210 nan 0.000 0.475 51 D N 3.866 124.306 120.400 0.067 0.000 2.443 51 D HA 0.016 4.656 4.640 -0.001 0.000 0.239 51 D C 1.039 177.385 176.300 0.076 0.000 1.136 51 D CA 0.321 54.352 54.000 0.053 0.000 0.879 51 D CB 1.259 42.076 40.800 0.029 0.000 1.195 51 D HN 0.514 nan 8.370 nan 0.000 0.443 52 S N 2.481 118.222 115.700 0.067 0.000 2.399 52 S HA -0.130 4.340 4.470 -0.001 0.000 0.231 52 S C 1.116 175.774 174.600 0.096 0.000 1.022 52 S CA 0.693 58.943 58.200 0.084 0.000 0.983 52 S CB 0.033 63.270 63.200 0.063 0.000 0.803 52 S HN 0.501 nan 8.310 nan 0.000 0.480 53 N N 1.282 120.020 118.700 0.063 0.000 2.279 53 N HA 0.082 4.822 4.740 -0.001 0.000 0.226 53 N C 1.161 176.674 175.510 0.004 0.000 1.126 53 N CA 0.478 53.555 53.050 0.045 0.000 0.846 53 N CB 0.244 38.745 38.487 0.024 0.000 1.050 53 N HN 0.592 nan 8.380 nan 0.000 0.502 54 T N -2.814 111.743 114.554 0.005 0.000 3.023 54 T HA 0.086 4.436 4.350 -0.001 0.000 0.266 54 T C 0.468 174.903 174.700 -0.442 0.000 1.093 54 T CA 0.634 62.626 62.100 -0.180 0.000 1.129 54 T CB -0.250 68.535 68.868 -0.139 0.000 0.899 54 T HN 0.030 nan 8.240 nan 0.000 0.491 55 F N 1.770 121.742 119.950 0.036 0.000 2.622 55 F HA 0.415 4.941 4.527 -0.001 0.000 0.338 55 F C -0.235 175.600 175.800 0.059 0.000 1.334 55 F CA -1.097 56.927 58.000 0.040 0.000 1.179 55 F CB 0.797 39.846 39.000 0.081 0.000 1.471 55 F HN 0.050 nan 8.300 nan 0.000 0.576 56 E N 4.641 124.920 120.200 0.132 0.000 1.852 56 E HA 0.306 4.655 4.350 -0.001 0.000 0.276 56 E C -0.049 176.618 176.600 0.111 0.000 1.163 56 E CA -0.050 56.414 56.400 0.108 0.000 1.117 56 E CB 0.206 29.940 29.700 0.057 0.000 1.124 56 E HN 0.545 nan 8.360 nan 0.000 0.458 57 M N -0.406 119.283 119.600 0.148 0.000 2.755 57 M HA 0.335 4.815 4.480 -0.001 0.000 0.276 57 M C -1.368 175.021 176.300 0.148 0.000 1.129 57 M CA -1.336 54.044 55.300 0.133 0.000 0.832 57 M CB 1.271 33.954 32.600 0.139 0.000 1.700 57 M HN 0.009 nan 8.290 nan 0.000 0.518 58 N N 1.011 119.786 118.700 0.124 0.000 2.364 58 N HA 0.465 5.204 4.740 -0.001 0.000 0.264 58 N C 0.884 176.479 175.510 0.143 0.000 1.263 58 N CA 0.208 53.341 53.050 0.138 0.000 0.959 58 N CB -0.020 38.535 38.487 0.114 0.000 1.204 58 N HN 0.890 nan 8.380 nan 0.000 0.550 59 G N -0.691 108.208 108.800 0.165 0.000 2.422 59 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 59 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 59 G C 1.181 176.056 174.900 -0.040 0.000 1.140 59 G CA 0.934 46.089 45.100 0.092 0.000 0.775 59 G HN 0.795 nan 8.290 nan 0.000 0.545 60 K N 0.451 120.830 120.400 -0.036 0.000 2.288 60 K HA 0.308 4.628 4.320 -0.001 0.000 0.201 60 K C 2.429 179.022 176.600 -0.012 0.000 1.048 60 K CA 1.115 57.363 56.287 -0.065 0.000 0.956 60 K CB -0.200 32.261 32.500 -0.065 0.000 0.746 60 K HN 0.176 nan 8.250 nan 0.000 0.461 61 A N 2.104 124.943 122.820 0.032 0.000 1.874 61 A HA -0.044 4.275 4.320 -0.001 0.000 0.214 61 A C 2.167 179.804 177.584 0.089 0.000 1.189 61 A CA 0.808 52.880 52.037 0.059 0.000 0.615 61 A CB -0.583 18.462 19.000 0.075 0.000 0.830 61 A HN 0.279 nan 8.150 nan 0.000 0.443 62 L N -0.093 121.195 121.223 0.108 0.000 2.129 62 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 62 L C 2.082 179.058 176.870 0.177 0.000 1.087 62 L CA 1.674 56.607 54.840 0.156 0.000 0.757 62 L CB -0.334 41.798 42.059 0.122 0.000 0.896 62 L HN 0.409 nan 8.230 nan 0.000 0.434 63 L N -1.542 119.717 121.223 0.060 0.000 2.395 63 L HA -0.116 4.223 4.340 -0.001 0.000 0.218 63 L C 2.086 179.005 176.870 0.081 0.000 1.130 63 L CA 0.406 55.261 54.840 0.026 0.000 0.826 63 L CB -0.261 41.742 42.059 -0.094 0.000 0.941 63 L HN 0.300 nan 8.230 nan 0.000 0.451 64 L N -0.613 120.667 121.223 0.094 0.000 2.418 64 L HA 0.025 4.364 4.340 -0.001 0.000 0.218 64 L C 0.877 177.835 176.870 0.148 0.000 1.125 64 L CA 0.021 54.916 54.840 0.092 0.000 0.835 64 L CB -0.036 42.058 42.059 0.059 0.000 0.953 64 L HN 0.152 nan 8.230 nan 0.000 0.454 65 L N 0.359 121.722 121.223 0.234 0.000 2.426 65 L HA 0.118 4.458 4.340 -0.001 0.000 0.271 65 L C 0.896 178.004 176.870 0.396 0.000 1.169 65 L CA -0.198 54.825 54.840 0.306 0.000 0.836 65 L CB 0.780 43.058 42.059 0.366 0.000 1.112 65 L HN 0.187 nan 8.230 nan 0.000 0.465 66 T N -1.391 113.325 114.554 0.270 0.000 2.824 66 T HA 0.151 4.500 4.350 -0.001 0.000 0.277 66 T C 0.904 175.631 174.700 0.045 0.000 0.975 66 T CA -0.790 61.392 62.100 0.136 0.000 0.966 66 T CB 1.513 70.402 68.868 0.035 0.000 1.054 66 T HN 0.606 nan 8.240 nan 0.000 0.533 67 K N 0.093 120.189 120.400 -0.507 0.000 2.097 67 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 67 K C 1.961 178.500 176.600 -0.100 0.000 1.049 67 K CA 1.587 57.469 56.287 -0.674 0.000 0.933 67 K CB -0.188 31.757 32.500 -0.925 0.000 0.717 67 K HN 0.691 nan 8.250 nan 0.000 0.442 68 E N 0.789 120.958 120.200 -0.052 0.000 2.110 68 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 68 E C 1.610 178.280 176.600 0.118 0.000 0.988 68 E CA 1.458 57.879 56.400 0.034 0.000 0.804 68 E CB -0.022 29.682 29.700 0.007 0.000 0.745 68 E HN 0.309 nan 8.360 nan 0.000 0.458 69 D N -0.317 120.170 120.400 0.145 0.000 2.117 69 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 69 D C 1.596 178.030 176.300 0.223 0.000 0.982 69 D CA 0.787 54.880 54.000 0.155 0.000 0.828 69 D CB -0.253 40.632 40.800 0.143 0.000 0.967 69 D HN 0.136 nan 8.370 nan 0.000 0.464 70 F N 1.321 121.395 119.950 0.208 0.000 2.134 70 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 70 F C 2.538 178.466 175.800 0.212 0.000 1.097 70 F CA 1.077 59.276 58.000 0.332 0.000 1.264 70 F CB -0.092 39.127 39.000 0.364 0.000 1.001 70 F HN -0.147 nan 8.300 nan 0.000 0.479 71 R N -1.457 119.227 120.500 0.306 0.000 2.092 71 R HA -0.195 4.145 4.340 -0.001 0.000 0.231 71 R C 2.142 178.509 176.300 0.112 0.000 1.119 71 R CA 1.494 57.697 56.100 0.172 0.000 0.970 71 R CB -0.861 29.508 30.300 0.114 0.000 0.864 71 R HN 0.333 nan 8.270 nan 0.000 0.440 72 Y N 1.548 121.855 120.300 0.011 0.000 2.181 72 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 72 Y C 2.251 178.100 175.900 -0.084 0.000 1.146 72 Y CA 1.586 59.662 58.100 -0.039 0.000 1.164 72 Y CB 0.087 38.523 38.460 -0.040 0.000 0.982 72 Y HN -0.110 nan 8.280 nan 0.000 0.515 73 R N -1.053 119.464 120.500 0.030 0.000 2.075 73 R HA -0.003 4.337 4.340 -0.001 0.000 0.226 73 R C 0.687 176.893 176.300 -0.156 0.000 1.114 73 R CA 1.205 57.200 56.100 -0.175 0.000 0.972 73 R CB -0.093 29.905 30.300 -0.504 0.000 0.869 73 R HN 0.087 nan 8.270 nan 0.000 0.437 74 S N 0.357 116.047 115.700 -0.017 0.000 2.395 74 S HA 0.287 4.756 4.470 -0.001 0.000 0.207 74 S C -2.260 172.341 174.600 0.002 0.000 1.454 74 S CA -1.775 56.446 58.200 0.034 0.000 1.211 74 S CB 1.165 64.488 63.200 0.205 0.000 1.093 74 S HN -0.143 nan 8.310 nan 0.000 0.472 75 P HA -0.124 nan 4.420 nan 0.000 0.218 75 P C 0.957 178.177 177.300 -0.133 0.000 1.148 75 P CA 1.196 64.181 63.100 -0.193 0.000 0.822 75 P CB 0.041 31.522 31.700 -0.365 0.000 0.784 76 H N -2.059 117.025 119.070 0.023 0.000 2.482 76 H HA 0.251 4.807 4.556 -0.000 0.000 0.286 76 H C 1.147 176.495 175.328 0.032 0.000 1.017 76 H CA 1.125 57.186 56.048 0.020 0.000 1.322 76 H CB 0.051 29.819 29.762 0.011 0.000 1.426 76 H HN 0.107 nan 8.280 nan 0.000 0.546 77 S N -1.036 114.763 115.700 0.165 0.000 2.817 77 S HA 0.149 4.619 4.470 -0.001 0.000 0.262 77 S C 2.059 176.756 174.600 0.161 0.000 1.051 77 S CA 0.221 58.497 58.200 0.126 0.000 1.185 77 S CB 0.950 64.214 63.200 0.107 0.000 1.152 77 S HN 0.477 nan 8.310 nan 0.000 0.653 78 G N 3.552 112.486 108.800 0.222 0.000 2.476 78 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 78 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 78 G C 1.170 176.255 174.900 0.308 0.000 1.164 78 G CA 1.740 47.067 45.100 0.378 0.000 0.768 78 G HN 0.646 nan 8.290 nan 0.000 0.560 79 D N 0.603 121.100 120.400 0.161 0.000 2.144 79 D HA -0.097 4.543 4.640 -0.001 0.000 0.199 79 D C 2.428 178.764 176.300 0.060 0.000 0.984 79 D CA 1.153 55.211 54.000 0.096 0.000 0.834 79 D CB -0.860 39.972 40.800 0.052 0.000 0.955 79 D HN 0.275 nan 8.370 nan 0.000 0.465 80 V N 0.838 120.759 119.914 0.011 0.000 2.307 80 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 80 V C 2.806 178.827 176.094 -0.121 0.000 1.045 80 V CA 1.278 63.510 62.300 -0.115 0.000 1.024 80 V CB -0.652 31.064 31.823 -0.179 0.000 0.651 80 V HN 0.209 nan 8.190 nan 0.000 0.449 81 L N -1.302 119.923 121.223 0.002 0.000 2.046 81 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 81 L C 2.510 179.445 176.870 0.108 0.000 1.077 81 L CA 2.073 56.969 54.840 0.093 0.000 0.747 81 L CB -0.716 41.513 42.059 0.283 0.000 0.896 81 L HN 0.386 nan 8.230 nan 0.000 0.432 82 Y N 1.050 121.156 120.300 -0.323 0.000 2.145 82 Y HA -0.224 4.326 4.550 -0.001 0.000 0.286 82 Y C 2.631 178.385 175.900 -0.244 0.000 1.145 82 Y CA 1.576 59.275 58.100 -0.668 0.000 1.148 82 Y CB 0.074 38.131 38.460 -0.671 0.000 0.981 82 Y HN 0.136 nan 8.280 nan 0.000 0.507 83 E N -0.110 120.057 120.200 -0.055 0.000 2.208 83 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 83 E C 2.135 178.722 176.600 -0.022 0.000 0.988 83 E CA 0.800 57.181 56.400 -0.032 0.000 0.828 83 E CB -0.515 29.194 29.700 0.014 0.000 0.763 83 E HN 0.472 nan 8.360 nan 0.000 0.478 84 L N 0.992 122.188 121.223 -0.045 0.000 2.017 84 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 84 L C 2.220 179.224 176.870 0.223 0.000 1.073 84 L CA 1.276 56.166 54.840 0.085 0.000 0.745 84 L CB -0.721 41.425 42.059 0.145 0.000 0.894 84 L HN 0.088 nan 8.230 nan 0.000 0.432 85 L N -0.378 120.944 121.223 0.164 0.000 2.042 85 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 85 L C 2.499 179.257 176.870 -0.187 0.000 1.076 85 L CA 1.720 56.519 54.840 -0.068 0.000 0.749 85 L CB -0.958 40.953 42.059 -0.246 0.000 0.893 85 L HN 0.401 nan 8.230 nan 0.000 0.432 86 Q N -1.054 118.599 119.800 -0.245 0.000 2.124 86 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 86 Q C 2.264 178.213 176.000 -0.085 0.000 0.977 86 Q CA 1.823 57.497 55.803 -0.215 0.000 0.850 86 Q CB -0.667 27.932 28.738 -0.231 0.000 0.901 86 Q HN 0.627 nan 8.270 nan 0.000 0.429 87 H N 0.167 119.187 119.070 -0.084 0.000 2.357 87 H HA 0.034 4.590 4.556 -0.001 0.000 0.301 87 H C 2.058 177.378 175.328 -0.013 0.000 1.082 87 H CA 1.183 57.219 56.048 -0.020 0.000 1.342 87 H CB -0.125 29.661 29.762 0.039 0.000 1.389 87 H HN 0.141 nan 8.280 nan 0.000 0.511 88 I N -0.099 120.537 120.570 0.110 0.000 2.179 88 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 88 I C 1.965 178.026 176.117 -0.094 0.000 1.088 88 I CA 1.089 62.403 61.300 0.023 0.000 1.357 88 I CB -0.300 37.703 38.000 0.004 0.000 1.051 88 I HN 0.189 nan 8.210 nan 0.000 0.409 89 L N 1.013 122.138 121.223 -0.164 0.000 2.042 89 L HA -0.288 4.051 4.340 -0.001 0.000 0.210 89 L C 3.142 179.928 176.870 -0.140 0.000 1.076 89 L CA 2.026 56.749 54.840 -0.195 0.000 0.749 89 L CB -1.010 40.914 42.059 -0.224 0.000 0.893 89 L HN 0.276 nan 8.230 nan 0.000 0.432 90 K N -0.168 120.159 120.400 -0.123 0.000 2.026 90 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 90 K C 1.928 178.481 176.600 -0.079 0.000 1.048 90 K CA 1.795 58.015 56.287 -0.113 0.000 0.929 90 K CB -0.891 31.516 32.500 -0.155 0.000 0.713 90 K HN 0.436 nan 8.250 nan 0.000 0.439 91 Q N -0.681 119.087 119.800 -0.054 0.000 2.119 91 Q HA -0.101 4.238 4.340 -0.001 0.000 0.201 91 Q C 2.340 178.321 176.000 -0.032 0.000 0.972 91 Q CA 0.796 56.583 55.803 -0.025 0.000 0.847 91 Q CB 0.129 28.875 28.738 0.013 0.000 0.903 91 Q HN 0.443 nan 8.270 nan 0.000 0.433 92 R N -0.223 120.245 120.500 -0.052 0.000 2.092 92 R HA -0.116 4.223 4.340 -0.001 0.000 0.231 92 R C 2.005 178.272 176.300 -0.055 0.000 1.119 92 R CA 1.520 57.586 56.100 -0.056 0.000 0.970 92 R CB -1.163 29.081 30.300 -0.094 0.000 0.864 92 R HN 0.510 nan 8.270 nan 0.000 0.440 93 D N 1.177 121.536 120.400 -0.069 0.000 2.144 93 D HA -0.042 4.597 4.640 -0.001 0.000 0.199 93 D C 2.257 178.531 176.300 -0.044 0.000 0.984 93 D CA 1.100 55.063 54.000 -0.062 0.000 0.834 93 D CB -0.279 40.477 40.800 -0.074 0.000 0.955 93 D HN 0.162 nan 8.370 nan 0.000 0.465 94 L N -0.263 120.936 121.223 -0.040 0.000 2.056 94 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 94 L C 2.794 179.652 176.870 -0.020 0.000 1.078 94 L CA 1.396 56.219 54.840 -0.029 0.000 0.749 94 L CB -0.342 41.701 42.059 -0.026 0.000 0.901 94 L HN 0.284 nan 8.230 nan 0.000 0.433 95 E N 0.117 120.306 120.200 -0.018 0.000 2.153 95 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 95 E C 2.271 178.864 176.600 -0.011 0.000 0.988 95 E CA 1.054 57.447 56.400 -0.011 0.000 0.811 95 E CB -0.146 29.549 29.700 -0.008 0.000 0.746 95 E HN 0.496 nan 8.360 nan 0.000 0.466 96 A N 1.746 124.557 122.820 -0.015 0.000 1.930 96 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 96 A C 1.969 179.546 177.584 -0.012 0.000 1.175 96 A CA 1.611 53.641 52.037 -0.012 0.000 0.627 96 A CB -0.423 18.567 19.000 -0.016 0.000 0.815 96 A HN 0.364 nan 8.150 nan 0.000 0.443 97 E N -0.628 119.563 120.200 -0.016 0.000 2.478 97 E HA 0.357 4.706 4.350 -0.001 0.000 0.194 97 E C 1.553 178.146 176.600 -0.011 0.000 1.045 97 E CA 0.625 57.016 56.400 -0.015 0.000 0.868 97 E CB -0.114 29.575 29.700 -0.018 0.000 0.885 97 E HN 0.418 nan 8.360 nan 0.000 0.505 98 A N 1.448 124.262 122.820 -0.010 0.000 1.975 98 A HA 0.328 4.647 4.320 -0.001 0.000 0.215 98 A C 2.385 179.965 177.584 -0.006 0.000 1.170 98 A CA 0.899 52.932 52.037 -0.008 0.000 0.656 98 A CB -0.320 18.676 19.000 -0.006 0.000 0.821 98 A HN 0.351 nan 8.150 nan 0.000 0.449 99 A N -0.346 122.470 122.820 -0.006 0.000 2.067 99 A HA 0.392 4.711 4.320 -0.001 0.000 0.217 99 A C 2.301 179.881 177.584 -0.006 0.000 1.156 99 A CA 1.442 53.476 52.037 -0.005 0.000 0.683 99 A CB -0.570 18.427 19.000 -0.005 0.000 0.808 99 A HN 0.796 nan 8.150 nan 0.000 0.455 100 A N -0.022 122.795 122.820 -0.006 0.000 1.874 100 A HA 0.308 4.628 4.320 -0.001 0.000 0.214 100 A C 2.432 180.012 177.584 -0.006 0.000 1.189 100 A CA 1.556 53.590 52.037 -0.006 0.000 0.615 100 A CB -0.906 18.089 19.000 -0.008 0.000 0.830 100 A HN 0.932 nan 8.150 nan 0.000 0.443 101 A N -0.533 122.283 122.820 -0.007 0.000 2.015 101 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 101 A C 1.970 179.551 177.584 -0.005 0.000 1.163 101 A CA 1.702 53.736 52.037 -0.006 0.000 0.646 101 A CB -0.384 18.612 19.000 -0.006 0.000 0.806 101 A HN 0.655 nan 8.150 nan 0.000 0.448 102 E N -0.407 119.790 120.200 -0.005 0.000 2.122 102 E HA 0.040 4.390 4.350 -0.001 0.000 0.190 102 E C 2.096 178.694 176.600 -0.004 0.000 0.977 102 E CA 0.647 57.045 56.400 -0.004 0.000 0.820 102 E CB -0.147 29.551 29.700 -0.004 0.000 0.770 102 E HN 0.532 nan 8.360 nan 0.000 0.462 103 A N 1.017 123.834 122.820 -0.005 0.000 1.969 103 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 103 A C 2.271 179.852 177.584 -0.004 0.000 1.169 103 A CA 1.518 53.553 52.037 -0.005 0.000 0.635 103 A CB -0.450 18.547 19.000 -0.005 0.000 0.810 103 A HN 0.355 nan 8.150 nan 0.000 0.445 104 A N -0.513 122.304 122.820 -0.004 0.000 2.016 104 A HA 0.360 4.679 4.320 -0.001 0.000 0.217 104 A C 2.345 179.927 177.584 -0.004 0.000 1.162 104 A CA 1.453 53.488 52.037 -0.004 0.000 0.662 104 A CB -0.636 18.361 19.000 -0.005 0.000 0.812 104 A HN 0.874 nan 8.150 nan 0.000 0.450 105 A N 0.001 122.818 122.820 -0.004 0.000 1.929 105 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 105 A C 2.113 179.695 177.584 -0.003 0.000 1.176 105 A CA 1.743 53.778 52.037 -0.003 0.000 0.628 105 A CB -0.320 18.678 19.000 -0.003 0.000 0.816 105 A HN 0.493 nan 8.150 nan 0.000 0.444 106 K N -0.711 119.687 120.400 -0.003 0.000 2.044 106 K HA 0.172 4.491 4.320 -0.001 0.000 0.204 106 K C 0.944 177.542 176.600 -0.003 0.000 1.049 106 K CA 0.957 57.242 56.287 -0.003 0.000 0.945 106 K CB -0.136 32.362 32.500 -0.003 0.000 0.724 106 K HN 0.452 nan 8.250 nan 0.000 0.440 107 A N 0.000 122.818 122.820 -0.003 0.000 2.254 107 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 107 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 107 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486