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 2qjb_1_B DATA FIRST_RESID 11 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA FYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML YLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.627 176.600 0.045 0.000 0.988 11 K CA 0.000 56.310 56.287 0.039 0.000 0.838 11 K CB 0.000 32.519 32.500 0.032 0.000 1.064 12 S N 0.333 116.068 115.700 0.058 0.000 2.501 12 S HA 0.764 5.234 4.470 0.000 0.000 0.301 12 S C 0.138 174.776 174.600 0.064 0.000 1.096 12 S CA -0.123 58.119 58.200 0.070 0.000 1.063 12 S CB 1.341 64.605 63.200 0.106 0.000 1.042 12 S HN 0.628 nan 8.310 nan 0.000 0.494 13 S N 2.247 117.984 115.700 0.062 0.000 2.592 13 S HA 0.211 4.681 4.470 0.000 0.000 0.271 13 S C 0.215 174.854 174.600 0.066 0.000 1.326 13 S CA -0.489 57.744 58.200 0.055 0.000 1.024 13 S CB 0.492 63.737 63.200 0.075 0.000 0.921 13 S HN 0.947 nan 8.310 nan 0.000 0.527 14 c N 4.793 123.419 118.600 0.043 0.000 2.271 14 c HA 0.185 4.755 4.570 0.000 0.000 0.397 14 c C 0.280 174.415 174.090 0.075 0.000 1.533 14 c CA 0.358 56.718 56.329 0.052 0.000 1.433 14 c CB -2.273 40.255 42.510 0.030 0.000 2.511 14 c HN 0.880 nan 8.230 nan 0.000 0.610 15 K N 4.779 125.230 120.400 0.084 0.000 2.571 15 K HA 0.473 4.793 4.320 0.000 0.000 0.289 15 K C -1.149 175.408 176.600 -0.070 0.000 1.028 15 K CA -1.002 55.272 56.287 -0.022 0.000 0.895 15 K CB 0.806 33.234 32.500 -0.120 0.000 1.534 15 K HN 0.645 nan 8.250 nan 0.000 0.421 16 R N 0.955 121.360 120.500 -0.158 0.000 2.441 16 R HA 0.252 4.592 4.340 0.000 0.000 0.284 16 R C -1.037 175.061 176.300 -0.337 0.000 1.070 16 R CA -0.118 55.898 56.100 -0.141 0.000 1.047 16 R CB 0.464 30.691 30.300 -0.121 0.000 1.016 16 R HN 0.661 nan 8.270 nan 0.000 0.477 17 H N 3.001 121.923 119.070 -0.247 0.000 2.679 17 H HA 0.383 4.939 4.556 0.000 0.000 0.367 17 H C -2.195 173.103 175.328 -0.049 0.000 1.162 17 H CA -1.904 53.968 56.048 -0.293 0.000 1.181 17 H CB 1.785 31.064 29.762 -0.806 0.000 1.693 17 H HN 0.500 nan 8.280 nan 0.000 0.538 18 P HA 0.171 nan 4.420 nan 0.000 0.275 18 P C -1.153 176.202 177.300 0.093 0.000 1.228 18 P CA -0.436 62.665 63.100 0.002 0.000 0.786 18 P CB 1.239 32.933 31.700 -0.009 0.000 0.927 19 L N 3.520 124.706 121.223 -0.062 0.000 2.661 19 L HA 0.434 4.774 4.340 0.000 0.000 0.263 19 L C -1.921 174.836 176.870 -0.189 0.000 0.956 19 L CA -0.948 53.900 54.840 0.014 0.000 0.918 19 L CB 1.209 43.379 42.059 0.185 0.000 1.280 19 L HN 0.240 nan 8.230 nan 0.000 0.416 20 Y N 4.533 124.651 120.300 -0.303 0.000 2.308 20 Y HA 0.713 5.263 4.550 0.000 0.000 0.329 20 Y C -0.675 174.962 175.900 -0.438 0.000 1.111 20 Y CA -0.320 57.475 58.100 -0.509 0.000 1.179 20 Y CB 1.622 39.767 38.460 -0.526 0.000 1.201 20 Y HN 0.433 nan 8.280 nan 0.000 0.483 21 V N 6.287 125.500 119.914 -1.168 0.000 2.313 21 V HA 0.130 4.250 4.120 0.000 0.000 0.278 21 V C -0.766 174.826 176.094 -0.836 0.000 1.017 21 V CA -0.825 61.020 62.300 -0.758 0.000 0.823 21 V CB 1.055 32.538 31.823 -0.566 0.000 1.010 21 V HN 0.727 nan 8.190 nan 0.000 0.443 22 D N 3.393 123.562 120.400 -0.386 0.000 2.325 22 D HA 0.293 4.933 4.640 0.000 0.000 0.251 22 D C 0.720 176.889 176.300 -0.218 0.000 1.196 22 D CA -0.244 53.611 54.000 -0.241 0.000 0.866 22 D CB 0.757 41.536 40.800 -0.035 0.000 1.101 22 D HN 0.342 nan 8.370 nan 0.000 0.476 23 F N 1.632 121.509 119.950 -0.121 0.000 2.333 23 F HA -0.115 4.412 4.527 0.000 0.000 0.300 23 F C 2.434 178.138 175.800 -0.160 0.000 1.083 23 F CA 0.450 58.363 58.000 -0.145 0.000 1.395 23 F CB -0.702 38.292 39.000 -0.011 0.000 1.056 23 F HN 0.340 nan 8.300 nan 0.000 0.529 24 S N -0.221 115.506 115.700 0.044 0.000 2.357 24 S HA -0.147 4.324 4.470 0.000 0.000 0.221 24 S C 1.575 176.140 174.600 -0.057 0.000 1.031 24 S CA 1.237 59.441 58.200 0.006 0.000 0.982 24 S CB -0.343 62.865 63.200 0.014 0.000 0.853 24 S HN 0.302 nan 8.310 nan 0.000 0.458 25 D N 1.120 121.466 120.400 -0.090 0.000 2.149 25 D HA -0.053 4.587 4.640 0.000 0.000 0.198 25 D C 1.754 177.952 176.300 -0.170 0.000 0.990 25 D CA 0.662 54.596 54.000 -0.111 0.000 0.839 25 D CB -0.406 40.326 40.800 -0.114 0.000 0.948 25 D HN 0.219 nan 8.370 nan 0.000 0.460 26 V N -0.763 118.976 119.914 -0.292 0.000 3.506 26 V HA 0.231 4.351 4.120 0.000 0.000 0.263 26 V C 1.180 176.976 176.094 -0.497 0.000 1.203 26 V CA 1.086 63.102 62.300 -0.473 0.000 1.133 26 V CB 0.189 31.520 31.823 -0.819 0.000 0.802 26 V HN 0.429 nan 8.190 nan 0.000 0.459 27 G N -0.949 107.669 108.800 -0.304 0.000 2.167 27 G HA2 -0.199 3.762 3.960 0.000 0.000 0.194 27 G HA3 -0.199 3.762 3.960 0.000 0.000 0.194 27 G C -0.121 174.931 174.900 0.252 0.000 1.027 27 G CA 0.054 45.138 45.100 -0.025 0.000 0.717 27 G HN 0.436 nan 8.290 nan 0.000 0.501 28 W N 0.150 121.517 121.300 0.112 0.000 2.966 28 W HA 0.366 5.026 4.660 0.000 0.000 0.406 28 W C 1.148 177.592 176.519 -0.125 0.000 1.027 28 W CA -1.115 56.256 57.345 0.044 0.000 1.930 28 W CB -0.637 28.731 29.460 -0.153 0.000 1.144 28 W HN 0.307 nan 8.180 nan 0.000 0.626 29 N N 1.603 120.412 118.700 0.182 0.000 2.588 29 N HA -0.158 4.582 4.740 0.000 0.000 0.190 29 N C 0.899 176.453 175.510 0.074 0.000 1.094 29 N CA 1.843 54.955 53.050 0.103 0.000 0.921 29 N CB 0.070 38.611 38.487 0.091 0.000 0.959 29 N HN 0.161 nan 8.380 nan 0.000 0.448 30 D N -2.331 118.139 120.400 0.118 0.000 2.498 30 D HA -0.012 4.628 4.640 0.000 0.000 0.223 30 D C 1.432 177.847 176.300 0.191 0.000 1.125 30 D CA -0.102 53.980 54.000 0.136 0.000 0.835 30 D CB -0.993 39.902 40.800 0.159 0.000 1.086 30 D HN 0.520 nan 8.370 nan 0.000 0.510 31 W N 0.948 122.280 121.300 0.052 0.000 2.975 31 W HA 0.464 5.125 4.660 0.000 0.000 0.316 31 W C -0.469 176.070 176.519 0.033 0.000 1.131 31 W CA -0.407 56.949 57.345 0.019 0.000 1.624 31 W CB 0.442 29.863 29.460 -0.066 0.000 1.038 31 W HN -0.289 nan 8.180 nan 0.000 0.571 32 I N 2.723 122.881 120.570 -0.686 0.000 2.378 32 I HA 0.073 4.243 4.170 0.000 0.000 0.291 32 I C 1.219 177.184 176.117 -0.253 0.000 0.992 32 I CA -0.424 60.449 61.300 -0.713 0.000 1.154 32 I CB 2.442 39.793 38.000 -1.081 0.000 1.315 32 I HN -0.185 nan 8.210 nan 0.000 0.448 33 V N 4.232 124.068 119.914 -0.130 0.000 3.379 33 V HA 0.607 4.727 4.120 0.000 0.000 0.249 33 V C 0.415 176.510 176.094 0.001 0.000 1.184 33 V CA 0.625 62.905 62.300 -0.033 0.000 1.106 33 V CB 0.821 32.639 31.823 -0.008 0.000 0.826 33 V HN 0.690 nan 8.190 nan 0.000 0.465 34 A N 1.331 124.149 122.820 -0.002 0.000 2.555 34 A HA 0.825 5.145 4.320 0.000 0.000 0.297 34 A C -3.231 174.399 177.584 0.077 0.000 1.060 34 A CA -1.072 50.996 52.037 0.051 0.000 0.710 34 A CB 1.223 20.248 19.000 0.040 0.000 1.282 34 A HN 0.213 nan 8.150 nan 0.000 0.399 35 P HA 0.413 nan 4.420 nan 0.000 0.289 35 P C -2.263 175.186 177.300 0.249 0.000 1.299 35 P CA -1.096 62.103 63.100 0.165 0.000 0.766 35 P CB 0.501 32.286 31.700 0.141 0.000 1.226 36 P HA 0.190 nan 4.420 nan 0.000 0.239 36 P C 0.534 177.741 177.300 -0.155 0.000 1.188 36 P CA 0.759 63.931 63.100 0.120 0.000 0.794 36 P CB 0.168 31.911 31.700 0.071 0.000 0.937 37 G N -1.002 107.567 108.800 -0.385 0.000 2.488 37 G HA2 0.550 4.510 3.960 0.000 0.000 0.301 37 G HA3 0.550 4.510 3.960 0.000 0.000 0.301 37 G C -2.306 172.219 174.900 -0.625 0.000 1.339 37 G CA -0.627 43.907 45.100 -0.943 0.000 0.803 37 G HN 0.058 nan 8.290 nan 0.000 0.482 38 Y N -1.651 117.927 120.300 -1.204 0.000 2.620 38 Y HA 0.679 5.229 4.550 0.000 0.000 0.331 38 Y C -1.436 174.014 175.900 -0.750 0.000 1.173 38 Y CA -1.568 56.160 58.100 -0.619 0.000 1.076 38 Y CB 0.445 38.755 38.460 -0.248 0.000 1.336 38 Y HN 0.663 nan 8.280 nan 0.000 0.459 39 H N 2.340 121.218 119.070 -0.320 0.000 2.944 39 H HA 0.614 5.170 4.556 0.000 0.000 0.278 39 H C 0.424 175.467 175.328 -0.475 0.000 1.083 39 H CA 0.709 56.492 56.048 -0.442 0.000 1.479 39 H CB 1.653 31.260 29.762 -0.259 0.000 1.486 39 H HN 0.866 nan 8.280 nan 0.000 0.493 40 A N 4.013 126.448 122.820 -0.640 0.000 2.140 40 A HA 0.235 4.555 4.320 0.000 0.000 0.209 40 A C 0.083 177.803 177.584 0.226 0.000 1.181 40 A CA -0.204 51.653 52.037 -0.300 0.000 0.824 40 A CB -0.133 18.532 19.000 -0.558 0.000 0.879 40 A HN 0.679 nan 8.150 nan 0.000 0.480 41 F N -2.921 117.049 119.950 0.034 0.000 2.182 41 F HA -0.116 4.411 4.527 0.000 0.000 0.318 41 F C -0.008 175.946 175.800 0.257 0.000 0.197 41 F CA 1.466 59.545 58.000 0.132 0.000 0.911 41 F CB -1.014 38.033 39.000 0.080 0.000 4.132 41 F HN 0.731 nan 8.300 nan 0.000 0.140 42 Y N -2.470 118.020 120.300 0.316 0.000 2.750 42 Y HA 0.714 5.264 4.550 0.000 0.000 0.335 42 Y C -1.390 174.671 175.900 0.269 0.000 1.252 42 Y CA -1.917 56.318 58.100 0.225 0.000 1.064 42 Y CB 1.139 39.681 38.460 0.136 0.000 1.321 42 Y HN 0.750 nan 8.280 nan 0.000 0.451 43 c N 2.140 120.928 118.600 0.312 0.000 2.379 43 c HA 0.798 5.368 4.570 0.000 0.000 0.323 43 c C -0.874 173.432 174.090 0.360 0.000 1.262 43 c CA -0.070 56.398 56.329 0.230 0.000 1.581 43 c CB -0.017 42.604 42.510 0.186 0.000 2.221 43 c HN 0.956 nan 8.230 nan 0.000 0.497 44 H N 0.059 119.241 119.070 0.188 0.000 3.068 44 H HA 0.691 5.247 4.556 0.000 0.000 0.342 44 H C -0.326 175.110 175.328 0.181 0.000 1.284 44 H CA 1.094 57.234 56.048 0.154 0.000 1.181 44 H CB 1.673 31.457 29.762 0.037 0.000 1.898 44 H HN 1.195 nan 8.280 nan 0.000 0.540 45 G N 2.186 110.690 108.800 -0.493 0.000 2.339 45 G HA2 0.095 4.056 3.960 0.000 0.000 0.381 45 G HA3 0.095 4.056 3.960 0.000 0.000 0.381 45 G C -1.339 173.455 174.900 -0.177 0.000 1.400 45 G CA -0.940 44.009 45.100 -0.251 0.000 1.002 45 G HN 0.599 nan 8.290 nan 0.000 0.633 46 E N -1.184 118.965 120.200 -0.085 0.000 2.415 46 E HA 0.297 4.647 4.350 0.000 0.000 0.262 46 E C -0.099 176.488 176.600 -0.022 0.000 1.038 46 E CA 0.293 56.666 56.400 -0.044 0.000 0.921 46 E CB 1.092 30.787 29.700 -0.008 0.000 0.950 46 E HN 0.520 nan 8.360 nan 0.000 0.438 47 c N 5.827 124.420 118.600 -0.013 0.000 2.248 47 c HA 0.331 4.901 4.570 0.000 0.000 0.320 47 c C -1.665 172.433 174.090 0.014 0.000 1.065 47 c CA -1.352 54.974 56.329 -0.005 0.000 1.558 47 c CB -0.243 42.267 42.510 0.000 0.000 1.787 47 c HN 0.508 nan 8.230 nan 0.000 0.426 48 P HA 0.326 nan 4.420 nan 0.000 0.282 48 P C -0.816 176.533 177.300 0.083 0.000 1.287 48 P CA -0.432 62.698 63.100 0.050 0.000 0.792 48 P CB 0.960 32.679 31.700 0.032 0.000 1.163 49 F N 1.619 121.558 119.950 -0.018 0.000 2.404 49 F HA 0.477 5.004 4.527 0.000 0.000 0.339 49 F C -1.921 173.870 175.800 -0.017 0.000 1.105 49 F CA -2.142 55.845 58.000 -0.021 0.000 1.087 49 F CB 0.618 39.607 39.000 -0.019 0.000 1.143 49 F HN 0.181 nan 8.300 nan 0.000 0.491 50 P HA 0.281 nan 4.420 nan 0.000 0.278 50 P C -1.304 175.768 177.300 -0.381 0.000 1.258 50 P CA -0.522 61.958 63.100 -1.032 0.000 0.811 50 P CB 1.408 32.516 31.700 -0.988 0.000 1.063 51 L N 1.141 122.216 121.223 -0.247 0.000 2.295 51 L HA 0.378 4.718 4.340 0.000 0.000 0.288 51 L C 1.111 177.851 176.870 -0.216 0.000 1.079 51 L CA -0.667 54.067 54.840 -0.176 0.000 0.830 51 L CB 0.273 42.270 42.059 -0.105 0.000 1.200 51 L HN 0.481 nan 8.230 nan 0.000 0.438 52 A N 2.277 124.936 122.820 -0.268 0.000 2.409 52 A HA -0.035 4.285 4.320 0.000 0.000 0.246 52 A C 1.346 178.755 177.584 -0.292 0.000 1.099 52 A CA -0.040 51.833 52.037 -0.273 0.000 0.789 52 A CB 0.203 19.033 19.000 -0.283 0.000 1.053 52 A HN 0.836 nan 8.150 nan 0.000 0.503 53 D N -0.190 120.108 120.400 -0.169 0.000 2.133 53 D HA -0.229 4.411 4.640 0.000 0.000 0.195 53 D C 1.463 177.697 176.300 -0.111 0.000 0.997 53 D CA 2.042 55.983 54.000 -0.098 0.000 0.840 53 D CB -0.262 40.528 40.800 -0.016 0.000 0.947 53 D HN 0.802 nan 8.370 nan 0.000 0.452 54 H N -0.258 118.793 119.070 -0.032 0.000 2.556 54 H HA 0.046 4.602 4.556 0.000 0.000 0.268 54 H C 1.699 177.011 175.328 -0.027 0.000 0.996 54 H CA 0.097 56.127 56.048 -0.030 0.000 1.157 54 H CB -0.366 29.376 29.762 -0.034 0.000 1.355 54 H HN 0.239 nan 8.280 nan 0.000 0.597 55 L N 0.702 121.737 121.223 -0.314 0.000 2.628 55 L HA 0.081 4.421 4.340 0.000 0.000 0.229 55 L C -0.210 176.615 176.870 -0.074 0.000 1.137 55 L CA -0.149 54.595 54.840 -0.160 0.000 0.909 55 L CB -0.596 41.334 42.059 -0.214 0.000 1.137 55 L HN 0.156 nan 8.230 nan 0.000 0.470 56 N N -0.123 118.541 118.700 -0.059 0.000 2.699 56 N HA -0.188 4.552 4.740 0.000 0.000 0.256 56 N C -0.189 175.311 175.510 -0.017 0.000 0.993 56 N CA 0.290 53.325 53.050 -0.024 0.000 0.759 56 N CB -1.163 37.322 38.487 -0.003 0.000 0.906 56 N HN 0.214 nan 8.380 nan 0.000 0.541 57 S N -0.158 115.525 115.700 -0.029 0.000 2.601 57 S HA 0.406 4.876 4.470 0.000 0.000 0.271 57 S C 1.080 175.686 174.600 0.009 0.000 1.305 57 S CA -0.614 57.581 58.200 -0.009 0.000 1.022 57 S CB 1.001 64.188 63.200 -0.022 0.000 0.940 57 S HN 0.392 nan 8.310 nan 0.000 0.525 58 T N 0.951 115.524 114.554 0.032 0.000 2.849 58 T HA 0.255 4.605 4.350 0.000 0.000 0.284 58 T C 1.193 175.923 174.700 0.050 0.000 1.004 58 T CA -0.789 61.339 62.100 0.047 0.000 1.021 58 T CB 0.317 69.230 68.868 0.074 0.000 1.013 58 T HN 0.425 nan 8.240 nan 0.000 0.527 59 N N 0.349 119.080 118.700 0.052 0.000 2.061 59 N HA -0.205 4.535 4.740 0.000 0.000 0.193 59 N C 1.711 177.256 175.510 0.058 0.000 1.030 59 N CA 1.515 54.593 53.050 0.047 0.000 0.856 59 N CB -0.860 37.655 38.487 0.047 0.000 1.023 59 N HN 0.761 nan 8.380 nan 0.000 0.424 60 H N 0.841 119.918 119.070 0.012 0.000 2.265 60 H HA -0.150 4.406 4.556 0.000 0.000 0.293 60 H C 1.736 177.074 175.328 0.017 0.000 1.089 60 H CA 2.161 58.217 56.048 0.014 0.000 1.244 60 H CB -0.060 29.709 29.762 0.012 0.000 1.355 60 H HN 0.236 nan 8.280 nan 0.000 0.485 61 A N 0.858 123.729 122.820 0.085 0.000 1.978 61 A HA -0.129 4.192 4.320 0.000 0.000 0.220 61 A C 2.773 180.346 177.584 -0.019 0.000 1.170 61 A CA 1.495 53.554 52.037 0.037 0.000 0.636 61 A CB -0.723 18.315 19.000 0.064 0.000 0.810 61 A HN 0.482 nan 8.150 nan 0.000 0.448 62 I N -0.790 119.775 120.570 -0.008 0.000 2.286 62 I HA -0.176 3.994 4.170 0.000 0.000 0.245 62 I C 2.310 178.423 176.117 -0.007 0.000 1.104 62 I CA 0.890 62.198 61.300 0.013 0.000 1.397 62 I CB -0.159 37.855 38.000 0.023 0.000 1.072 62 I HN 0.156 nan 8.210 nan 0.000 0.417 63 V N 0.288 120.160 119.914 -0.069 0.000 2.343 63 V HA -0.320 3.800 4.120 0.000 0.000 0.247 63 V C 2.412 178.424 176.094 -0.138 0.000 1.051 63 V CA 1.837 64.076 62.300 -0.102 0.000 1.036 63 V CB -0.655 31.084 31.823 -0.139 0.000 0.654 63 V HN 0.490 nan 8.190 nan 0.000 0.451 64 Q N -0.515 119.152 119.800 -0.221 0.000 2.170 64 Q HA -0.204 4.136 4.340 0.000 0.000 0.203 64 Q C 2.238 178.197 176.000 -0.068 0.000 0.976 64 Q CA 2.019 57.716 55.803 -0.175 0.000 0.858 64 Q CB -0.083 28.541 28.738 -0.190 0.000 0.907 64 Q HN 0.661 nan 8.270 nan 0.000 0.433 65 T N 0.766 115.304 114.554 -0.027 0.000 2.857 65 T HA -0.049 4.302 4.350 0.000 0.000 0.266 65 T C 1.723 176.422 174.700 -0.002 0.000 1.048 65 T CA 0.604 62.717 62.100 0.022 0.000 1.139 65 T CB -0.015 68.908 68.868 0.092 0.000 0.874 65 T HN 0.217 nan 8.240 nan 0.000 0.455 66 L N 0.589 121.798 121.223 -0.024 0.000 2.093 66 L HA -0.049 4.292 4.340 0.000 0.000 0.208 66 L C 2.546 179.352 176.870 -0.106 0.000 1.085 66 L CA 0.782 55.562 54.840 -0.101 0.000 0.755 66 L CB -0.360 41.652 42.059 -0.078 0.000 0.904 66 L HN 0.143 nan 8.230 nan 0.000 0.435 67 V N 0.160 120.028 119.914 -0.078 0.000 2.307 67 V HA -0.269 3.851 4.120 0.000 0.000 0.245 67 V C 2.351 178.413 176.094 -0.055 0.000 1.045 67 V CA 1.876 64.137 62.300 -0.066 0.000 1.024 67 V CB -0.813 30.974 31.823 -0.061 0.000 0.651 67 V HN 0.599 nan 8.190 nan 0.000 0.449 68 N N 1.301 119.974 118.700 -0.044 0.000 2.137 68 N HA -0.226 4.514 4.740 0.000 0.000 0.190 68 N C 1.968 177.455 175.510 -0.039 0.000 1.017 68 N CA 2.245 55.277 53.050 -0.030 0.000 0.859 68 N CB -0.170 38.309 38.487 -0.014 0.000 1.002 68 N HN 0.593 nan 8.380 nan 0.000 0.428 69 S N -0.894 114.768 115.700 -0.063 0.000 2.481 69 S HA 0.020 4.490 4.470 0.000 0.000 0.231 69 S C 1.850 176.402 174.600 -0.079 0.000 0.996 69 S CA 0.765 58.917 58.200 -0.080 0.000 0.942 69 S CB 0.025 63.138 63.200 -0.146 0.000 0.768 69 S HN 0.134 nan 8.310 nan 0.000 0.520 70 V N 1.022 120.892 119.914 -0.074 0.000 3.379 70 V HA 0.318 4.438 4.120 0.000 0.000 0.249 70 V C 0.415 176.485 176.094 -0.041 0.000 1.184 70 V CA 0.489 62.752 62.300 -0.061 0.000 1.106 70 V CB -0.205 31.578 31.823 -0.066 0.000 0.826 70 V HN 0.539 nan 8.190 nan 0.000 0.465 71 N N 0.012 118.690 118.700 -0.036 0.000 2.573 71 N HA 0.128 4.868 4.740 0.000 0.000 0.262 71 N C 0.979 176.478 175.510 -0.018 0.000 1.029 71 N CA 0.443 53.478 53.050 -0.024 0.000 0.882 71 N CB 1.698 40.172 38.487 -0.021 0.000 1.204 71 N HN 0.120 nan 8.380 nan 0.000 0.519 72 S N 2.860 118.551 115.700 -0.014 0.000 2.440 72 S HA -0.159 4.311 4.470 0.000 0.000 0.238 72 S C 1.335 175.933 174.600 -0.003 0.000 1.010 72 S CA 0.851 59.046 58.200 -0.008 0.000 0.972 72 S CB -0.134 63.063 63.200 -0.005 0.000 0.774 72 S HN 0.588 nan 8.310 nan 0.000 0.501 73 K N 0.386 120.784 120.400 -0.003 0.000 2.283 73 K HA 0.085 4.406 4.320 0.000 0.000 0.202 73 K C 0.105 176.707 176.600 0.004 0.000 1.048 73 K CA 0.481 56.769 56.287 0.002 0.000 0.948 73 K CB -0.180 32.321 32.500 0.001 0.000 0.742 73 K HN 0.392 nan 8.250 nan 0.000 0.458 74 I N 3.652 124.223 120.570 0.001 0.000 2.342 74 I HA 0.144 4.314 4.170 0.000 0.000 0.291 74 I C -2.101 174.020 176.117 0.007 0.000 1.010 74 I CA -3.161 58.142 61.300 0.004 0.000 1.308 74 I CB 0.432 38.429 38.000 -0.004 0.000 1.400 74 I HN -0.127 nan 8.210 nan 0.000 0.488 75 P HA 0.140 nan 4.420 nan 0.000 0.272 75 P C -0.337 176.973 177.300 0.017 0.000 1.240 75 P CA -0.467 62.644 63.100 0.019 0.000 0.791 75 P CB 0.908 32.624 31.700 0.027 0.000 0.978 76 K N 0.373 120.783 120.400 0.018 0.000 2.180 76 K HA 0.413 4.734 4.320 0.000 0.000 0.251 76 K C 0.592 177.208 176.600 0.027 0.000 1.014 76 K CA -0.425 55.873 56.287 0.019 0.000 0.913 76 K CB 0.243 32.754 32.500 0.018 0.000 1.008 76 K HN 0.524 nan 8.250 nan 0.000 0.490 77 A N 0.772 123.609 122.820 0.028 0.000 2.448 77 A HA 0.050 4.370 4.320 0.000 0.000 0.239 77 A C -0.137 177.466 177.584 0.031 0.000 1.080 77 A CA -0.299 51.761 52.037 0.038 0.000 0.779 77 A CB 0.248 19.269 19.000 0.035 0.000 1.026 77 A HN 0.755 nan 8.150 nan 0.000 0.499 78 C N 1.406 120.729 119.300 0.039 0.000 2.382 78 C HA 0.517 4.977 4.460 0.000 0.000 0.327 78 C C 0.543 175.555 174.990 0.037 0.000 1.250 78 C CA -0.737 58.302 59.018 0.035 0.000 1.707 78 C CB -0.051 27.718 27.740 0.047 0.000 2.272 78 C HN 0.934 nan 8.230 nan 0.000 0.506 79 c N 7.688 126.305 118.600 0.028 0.000 2.540 79 c HA 0.653 5.223 4.570 0.000 0.000 0.377 79 c C 0.180 174.319 174.090 0.082 0.000 1.274 79 c CA 0.116 56.470 56.329 0.042 0.000 1.718 79 c CB -2.208 40.313 42.510 0.018 0.000 2.391 79 c HN 0.824 nan 8.230 nan 0.000 0.565 80 V N 3.927 123.889 119.914 0.080 0.000 3.181 80 V HA 0.761 4.881 4.120 0.000 0.000 0.308 80 V C -2.984 173.162 176.094 0.086 0.000 1.214 80 V CA -2.432 59.926 62.300 0.096 0.000 1.053 80 V CB 1.667 33.538 31.823 0.080 0.000 1.069 80 V HN 0.540 nan 8.190 nan 0.000 0.441 81 P HA 0.330 nan 4.420 nan 0.000 0.276 81 P C 0.525 177.861 177.300 0.060 0.000 1.243 81 P CA 0.177 63.326 63.100 0.081 0.000 0.768 81 P CB 0.906 32.667 31.700 0.102 0.000 0.856 82 T N -0.902 113.678 114.554 0.043 0.000 3.023 82 T HA 0.182 4.532 4.350 0.000 0.000 0.253 82 T C 0.277 174.994 174.700 0.029 0.000 1.038 82 T CA 0.064 62.185 62.100 0.034 0.000 0.962 82 T CB 0.161 69.044 68.868 0.025 0.000 1.018 82 T HN 0.382 nan 8.240 nan 0.000 0.521 83 E N 0.440 120.657 120.200 0.027 0.000 2.278 83 E HA 0.529 4.880 4.350 0.000 0.000 0.272 83 E C -2.034 174.585 176.600 0.033 0.000 0.890 83 E CA -0.722 55.692 56.400 0.024 0.000 0.770 83 E CB 1.613 31.318 29.700 0.008 0.000 1.212 83 E HN 0.058 nan 8.360 nan 0.000 0.415 84 L N 2.103 123.355 121.223 0.049 0.000 2.323 84 L HA 0.577 4.917 4.340 0.000 0.000 0.265 84 L C -0.188 176.727 176.870 0.074 0.000 1.012 84 L CA -0.461 54.424 54.840 0.074 0.000 0.820 84 L CB 1.885 44.000 42.059 0.093 0.000 1.334 84 L HN 0.662 nan 8.230 nan 0.000 0.427 85 S N 0.174 115.933 115.700 0.099 0.000 2.697 85 S HA 0.988 5.459 4.470 0.000 0.000 0.289 85 S C -0.734 173.939 174.600 0.120 0.000 1.149 85 S CA -0.446 57.811 58.200 0.095 0.000 0.850 85 S CB 1.689 64.939 63.200 0.084 0.000 1.151 85 S HN 0.826 nan 8.310 nan 0.000 0.491 86 A N 0.570 123.452 122.820 0.104 0.000 2.282 86 A HA 0.897 5.217 4.320 0.000 0.000 0.319 86 A C -0.072 177.578 177.584 0.111 0.000 1.121 86 A CA -0.958 51.144 52.037 0.108 0.000 0.836 86 A CB 0.059 19.110 19.000 0.086 0.000 1.146 86 A HN 1.495 nan 8.150 nan 0.000 0.494 87 I N -2.428 118.205 120.570 0.106 0.000 2.994 87 I HA 0.714 4.884 4.170 0.000 0.000 0.306 87 I C -0.601 175.593 176.117 0.128 0.000 1.195 87 I CA -0.610 60.739 61.300 0.083 0.000 1.001 87 I CB 2.320 40.316 38.000 -0.007 0.000 1.244 87 I HN 0.357 nan 8.210 nan 0.000 0.437 88 S N 4.398 120.167 115.700 0.115 0.000 2.549 88 S HA 0.783 5.253 4.470 0.000 0.000 0.297 88 S C -0.460 174.226 174.600 0.142 0.000 1.115 88 S CA -0.771 57.520 58.200 0.152 0.000 1.059 88 S CB 1.518 64.776 63.200 0.097 0.000 1.046 88 S HN 0.568 nan 8.310 nan 0.000 0.506 89 M N 2.033 121.762 119.600 0.215 0.000 2.619 89 M HA 0.515 4.995 4.480 0.000 0.000 0.297 89 M C -1.727 174.649 176.300 0.126 0.000 1.229 89 M CA -0.907 54.465 55.300 0.121 0.000 0.860 89 M CB 1.522 34.100 32.600 -0.036 0.000 1.741 89 M HN 0.304 nan 8.290 nan 0.000 0.462 90 L N 2.457 123.707 121.223 0.045 0.000 2.287 90 L HA 0.549 4.889 4.340 0.000 0.000 0.287 90 L C -1.129 175.744 176.870 0.005 0.000 1.022 90 L CA -0.263 54.574 54.840 -0.006 0.000 0.814 90 L CB 0.791 42.840 42.059 -0.017 0.000 1.217 90 L HN 0.568 nan 8.230 nan 0.000 0.420 91 Y N 1.928 122.214 120.300 -0.024 0.000 2.545 91 Y HA 0.721 5.271 4.550 0.000 0.000 0.348 91 Y C -1.182 174.756 175.900 0.062 0.000 1.002 91 Y CA -1.496 56.583 58.100 -0.035 0.000 1.039 91 Y CB 1.127 39.585 38.460 -0.004 0.000 1.271 91 Y HN 0.282 nan 8.280 nan 0.000 0.467 92 L N 4.918 126.326 121.223 0.308 0.000 2.312 92 L HA 0.172 4.512 4.340 0.000 0.000 0.287 92 L C 0.163 177.272 176.870 0.398 0.000 1.091 92 L CA -0.176 54.807 54.840 0.239 0.000 0.846 92 L CB 0.015 42.177 42.059 0.172 0.000 1.219 92 L HN 0.783 nan 8.230 nan 0.000 0.439 93 D N 2.642 123.242 120.400 0.333 0.000 2.383 93 D HA -0.012 4.628 4.640 0.000 0.000 0.248 93 D C 1.042 177.441 176.300 0.164 0.000 1.170 93 D CA -0.151 54.066 54.000 0.363 0.000 0.977 93 D CB 1.309 42.362 40.800 0.422 0.000 1.120 93 D HN 0.678 nan 8.370 nan 0.000 0.481 94 E N 1.793 122.055 120.200 0.103 0.000 2.239 94 E HA -0.348 4.002 4.350 0.000 0.000 0.240 94 E C 0.548 177.175 176.600 0.045 0.000 1.079 94 E CA 1.851 58.278 56.400 0.045 0.000 0.991 94 E CB -0.702 29.006 29.700 0.013 0.000 0.863 94 E HN 0.350 nan 8.360 nan 0.000 0.491 95 N N 1.730 120.454 118.700 0.040 0.000 3.115 95 N HA 0.042 4.782 4.740 0.000 0.000 0.305 95 N C -0.926 174.606 175.510 0.037 0.000 1.305 95 N CA 0.561 53.630 53.050 0.031 0.000 1.154 95 N CB -0.283 38.216 38.487 0.020 0.000 1.454 95 N HN 0.337 nan 8.380 nan 0.000 0.551 96 E N -0.300 119.932 120.200 0.053 0.000 2.257 96 E HA -0.290 4.061 4.350 0.000 0.000 0.224 96 E C -0.546 176.077 176.600 0.038 0.000 1.286 96 E CA 0.898 57.332 56.400 0.056 0.000 0.716 96 E CB -0.758 28.969 29.700 0.045 0.000 1.159 96 E HN 0.480 nan 8.360 nan 0.000 0.367 97 K N -0.058 120.363 120.400 0.035 0.000 2.144 97 K HA 0.394 4.714 4.320 0.000 0.000 0.270 97 K C 0.002 176.581 176.600 -0.035 0.000 1.005 97 K CA -0.643 55.643 56.287 -0.002 0.000 0.932 97 K CB 1.837 34.330 32.500 -0.012 0.000 1.021 97 K HN -0.139 nan 8.250 nan 0.000 0.462 98 V N 3.511 123.386 119.914 -0.065 0.000 2.304 98 V HA 0.116 4.236 4.120 0.000 0.000 0.269 98 V C -0.410 175.577 176.094 -0.179 0.000 1.036 98 V CA -0.569 61.665 62.300 -0.109 0.000 0.840 98 V CB 1.072 32.858 31.823 -0.062 0.000 1.036 98 V HN 0.442 nan 8.190 nan 0.000 0.466 99 V N 6.398 126.099 119.914 -0.356 0.000 2.581 99 V HA 0.477 4.597 4.120 0.000 0.000 0.303 99 V C -0.173 175.703 176.094 -0.364 0.000 1.041 99 V CA -0.816 61.256 62.300 -0.380 0.000 0.907 99 V CB 2.004 33.541 31.823 -0.476 0.000 0.994 99 V HN 0.682 nan 8.190 nan 0.000 0.442 100 L N 5.077 126.192 121.223 -0.179 0.000 2.292 100 L HA 0.626 4.966 4.340 0.000 0.000 0.284 100 L C -0.295 176.548 176.870 -0.045 0.000 1.065 100 L CA 0.544 55.336 54.840 -0.079 0.000 0.806 100 L CB 0.582 42.617 42.059 -0.040 0.000 1.175 100 L HN 0.672 nan 8.230 nan 0.000 0.431 101 K N 3.866 124.296 120.400 0.050 0.000 2.523 101 K HA 0.292 4.612 4.320 0.000 0.000 0.257 101 K C -1.577 175.041 176.600 0.030 0.000 0.932 101 K CA -0.721 55.580 56.287 0.022 0.000 0.812 101 K CB 1.790 34.326 32.500 0.061 0.000 1.326 101 K HN 0.725 nan 8.250 nan 0.000 0.433 102 N N 2.656 121.312 118.700 -0.074 0.000 2.414 102 N HA 0.191 4.931 4.740 0.000 0.000 0.256 102 N C -1.699 173.738 175.510 -0.122 0.000 1.029 102 N CA -0.093 52.949 53.050 -0.013 0.000 0.948 102 N CB 0.299 38.781 38.487 -0.008 0.000 1.102 102 N HN 0.314 nan 8.380 nan 0.000 0.496 103 Y N 2.107 122.419 120.300 0.019 0.000 2.335 103 Y HA 0.305 4.855 4.550 0.000 0.000 0.339 103 Y C 0.631 176.543 175.900 0.021 0.000 0.987 103 Y CA -0.682 57.426 58.100 0.013 0.000 1.140 103 Y CB 0.955 39.409 38.460 -0.011 0.000 1.173 103 Y HN 0.363 nan 8.280 nan 0.000 0.486 104 Q N 1.672 121.547 119.800 0.126 0.000 2.396 104 Q HA 0.077 4.418 4.340 0.000 0.000 0.221 104 Q C 0.029 176.106 176.000 0.129 0.000 1.025 104 Q CA -0.136 55.727 55.803 0.101 0.000 0.946 104 Q CB 0.426 29.199 28.738 0.059 0.000 1.224 104 Q HN 0.714 nan 8.270 nan 0.000 0.539 105 D N 0.505 120.973 120.400 0.113 0.000 2.692 105 D HA -0.206 4.434 4.640 0.000 0.000 0.233 105 D C 0.569 176.969 176.300 0.167 0.000 1.172 105 D CA 0.588 54.663 54.000 0.125 0.000 0.636 105 D CB -0.256 40.609 40.800 0.108 0.000 1.028 105 D HN 0.407 nan 8.370 nan 0.000 0.419 106 M N -0.986 118.730 119.600 0.192 0.000 2.567 106 M HA 0.069 4.549 4.480 0.000 0.000 0.261 106 M C 0.728 177.270 176.300 0.403 0.000 1.180 106 M CA 0.594 56.049 55.300 0.259 0.000 1.143 106 M CB 0.737 33.418 32.600 0.134 0.000 1.319 106 M HN -0.148 nan 8.290 nan 0.000 0.490 107 V N 1.236 121.350 119.914 0.333 0.000 2.540 107 V HA 0.317 4.437 4.120 0.000 0.000 0.302 107 V C -0.135 176.091 176.094 0.220 0.000 1.035 107 V CA -0.989 61.527 62.300 0.359 0.000 0.873 107 V CB 2.523 34.557 31.823 0.352 0.000 0.992 107 V HN -0.121 nan 8.190 nan 0.000 0.428 108 V N 4.933 124.972 119.914 0.208 0.000 2.439 108 V HA 0.184 4.304 4.120 0.000 0.000 0.271 108 V C 1.084 177.120 176.094 -0.095 0.000 1.040 108 V CA 0.077 62.428 62.300 0.084 0.000 1.002 108 V CB 0.852 32.749 31.823 0.124 0.000 1.000 108 V HN 0.939 nan 8.190 nan 0.000 0.477 109 E N 3.377 123.531 120.200 -0.078 0.000 2.364 109 E HA 0.212 4.563 4.350 0.000 0.000 0.196 109 E C 0.891 177.410 176.600 -0.136 0.000 0.990 109 E CA 0.584 56.896 56.400 -0.147 0.000 0.886 109 E CB 1.102 30.762 29.700 -0.067 0.000 0.866 109 E HN 0.784 nan 8.360 nan 0.000 0.493 110 G N 0.055 108.812 108.800 -0.072 0.000 2.746 110 G HA2 0.432 4.392 3.960 0.000 0.000 0.297 110 G HA3 0.432 4.392 3.960 0.000 0.000 0.297 110 G C -0.917 173.977 174.900 -0.009 0.000 1.426 110 G CA -0.508 44.563 45.100 -0.048 0.000 0.989 110 G HN 0.035 nan 8.290 nan 0.000 0.520 111 c N -0.009 118.591 118.600 0.000 0.000 2.399 111 c HA 1.073 5.643 4.570 0.000 0.000 0.348 111 c C 0.855 174.965 174.090 0.033 0.000 1.183 111 c CA 0.232 56.579 56.329 0.030 0.000 2.023 111 c CB 1.216 43.750 42.510 0.040 0.000 2.361 111 c HN 1.228 nan 8.230 nan 0.000 0.521 112 G N -0.159 108.662 108.800 0.035 0.000 2.623 112 G HA2 0.564 4.524 3.960 0.000 0.000 0.290 112 G HA3 0.564 4.524 3.960 0.000 0.000 0.290 112 G C -1.663 173.249 174.900 0.021 0.000 1.437 112 G CA -0.300 44.812 45.100 0.020 0.000 0.798 112 G HN 0.806 nan 8.290 nan 0.000 0.488 113 c N 0.759 119.361 118.600 0.004 0.000 2.330 113 c HA 0.937 5.507 4.570 0.000 0.000 0.344 113 c C 0.310 174.416 174.090 0.026 0.000 1.273 113 c CA -0.642 55.693 56.329 0.011 0.000 1.879 113 c CB 0.300 42.806 42.510 -0.007 0.000 2.376 113 c HN 0.675 nan 8.230 nan 0.000 0.534 114 R N 0.000 120.526 120.500 0.043 0.000 2.786 114 R HA 0.000 4.340 4.340 0.000 0.000 0.208 114 R CA 0.000 56.137 56.100 0.061 0.000 0.921 114 R CB 0.000 30.331 30.300 0.051 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535