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 1r1p_1_A DATA FIRST_RESID 55 DATA SEQUENCE IEFPEWFHEG LSRHQAENLL MGKDIGFFII RASQSSPGDF SISVRHEDDV DATA SEQUENCE QHFKVMRDTK GNYFLWTEKF PSLNKLVDYY RTTSISKQKQ VFLRD 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 55 I HA 0.000 nan 4.170 nan 0.000 0.288 55 I C 0.000 176.146 176.117 0.048 0.000 1.063 55 I CA 0.000 61.307 61.300 0.012 0.000 1.566 55 I CB 0.000 38.013 38.000 0.022 0.000 1.214 56 E N 1.586 121.853 120.200 0.111 0.000 2.384 56 E HA 0.308 4.658 4.350 -0.000 0.000 0.266 56 E C -0.192 176.603 176.600 0.326 0.000 1.012 56 E CA 0.374 56.901 56.400 0.213 0.000 0.901 56 E CB 0.489 30.297 29.700 0.179 0.000 0.967 56 E HN 0.535 nan 8.360 nan 0.000 0.435 57 F N 3.336 123.471 119.950 0.310 0.000 2.120 57 F HA -0.399 4.128 4.527 0.000 0.000 0.303 57 F C -1.218 174.650 175.800 0.113 0.000 0.129 57 F CA 1.209 59.410 58.000 0.335 0.000 0.873 57 F CB -0.994 38.160 39.000 0.257 0.000 3.943 57 F HN 0.456 nan 8.300 nan 0.000 0.241 58 P HA -0.264 nan 4.420 nan 0.000 0.228 58 P C 0.179 176.888 177.300 -0.985 0.000 1.156 58 P CA 2.616 65.015 63.100 -1.168 0.000 0.862 58 P CB -0.277 31.022 31.700 -0.668 0.000 0.756 59 E N -1.941 117.933 120.200 -0.542 0.000 2.569 59 E HA 0.040 4.390 4.350 -0.000 0.000 0.205 59 E C 1.296 177.775 176.600 -0.202 0.000 1.006 59 E CA -0.101 56.050 56.400 -0.415 0.000 0.985 59 E CB -0.343 29.207 29.700 -0.249 0.000 1.060 59 E HN 0.652 nan 8.360 nan 0.000 0.460 60 W N 0.538 121.816 121.300 -0.037 0.000 3.177 60 W HA 0.232 4.892 4.660 -0.000 0.000 0.309 60 W C 0.174 176.831 176.519 0.229 0.000 1.224 60 W CA -0.489 56.905 57.345 0.081 0.000 1.718 60 W CB -0.439 29.093 29.460 0.122 0.000 1.078 60 W HN -0.146 nan 8.180 nan 0.000 0.618 61 F N 0.863 120.545 119.950 -0.447 0.000 2.579 61 F HA 0.602 5.129 4.527 -0.000 0.000 0.324 61 F C -0.302 175.415 175.800 -0.139 0.000 1.058 61 F CA -1.969 55.926 58.000 -0.176 0.000 0.944 61 F CB 0.578 39.411 39.000 -0.279 0.000 1.245 61 F HN -0.151 nan 8.300 nan 0.000 0.477 62 H N 2.604 121.574 119.070 -0.166 0.000 2.741 62 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 62 H C -0.298 174.849 175.328 -0.302 0.000 1.122 62 H CA -0.508 55.389 56.048 -0.251 0.000 1.293 62 H CB 0.743 30.462 29.762 -0.071 0.000 1.415 62 H HN 0.766 nan 8.280 nan 0.000 0.472 63 E N 1.572 121.447 120.200 -0.542 0.000 2.390 63 E HA 0.216 4.566 4.350 -0.000 0.000 0.261 63 E C 0.815 177.350 176.600 -0.109 0.000 1.076 63 E CA -0.183 56.001 56.400 -0.360 0.000 0.905 63 E CB 0.991 30.371 29.700 -0.533 0.000 0.984 63 E HN 0.734 nan 8.360 nan 0.000 0.427 64 G N 1.456 110.253 108.800 -0.004 0.000 2.189 64 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 64 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 64 G C -0.123 174.783 174.900 0.011 0.000 0.975 64 G CA 0.449 45.548 45.100 -0.002 0.000 0.644 64 G HN 0.466 nan 8.290 nan 0.000 0.537 65 L N 2.387 123.630 121.223 0.034 0.000 2.276 65 L HA 0.675 5.015 4.340 -0.000 0.000 0.286 65 L C 1.134 178.015 176.870 0.019 0.000 1.061 65 L CA 0.216 55.078 54.840 0.037 0.000 0.807 65 L CB 1.271 43.370 42.059 0.067 0.000 1.177 65 L HN 0.528 nan 8.230 nan 0.000 0.429 66 S N 4.628 120.332 115.700 0.006 0.000 2.624 66 S HA 0.238 4.708 4.470 -0.000 0.000 0.263 66 S C 1.296 175.857 174.600 -0.065 0.000 1.287 66 S CA -0.065 58.121 58.200 -0.023 0.000 0.990 66 S CB 0.732 63.937 63.200 0.007 0.000 0.950 66 S HN 0.799 nan 8.310 nan 0.000 0.561 67 R N 0.411 120.800 120.500 -0.186 0.000 2.083 67 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 67 R C 1.828 177.969 176.300 -0.266 0.000 1.137 67 R CA 2.257 58.143 56.100 -0.357 0.000 0.951 67 R CB -0.809 29.077 30.300 -0.690 0.000 0.851 67 R HN 0.923 nan 8.270 nan 0.000 0.434 68 H N -0.492 118.563 119.070 -0.025 0.000 2.470 68 H HA 0.037 4.593 4.556 -0.000 0.000 0.289 68 H C 2.163 177.511 175.328 0.033 0.000 1.033 68 H CA 1.209 57.268 56.048 0.019 0.000 1.331 68 H CB 0.205 29.966 29.762 -0.001 0.000 1.414 68 H HN 0.383 nan 8.280 nan 0.000 0.545 69 Q N 0.390 120.254 119.800 0.107 0.000 2.124 69 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 69 Q C 2.553 178.587 176.000 0.058 0.000 0.977 69 Q CA 1.108 56.954 55.803 0.072 0.000 0.850 69 Q CB -0.024 28.743 28.738 0.048 0.000 0.901 69 Q HN 0.515 nan 8.270 nan 0.000 0.429 70 A N 1.334 124.186 122.820 0.053 0.000 1.902 70 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 70 A C 1.827 179.464 177.584 0.088 0.000 1.181 70 A CA 1.525 53.592 52.037 0.049 0.000 0.623 70 A CB -0.372 18.675 19.000 0.079 0.000 0.818 70 A HN 0.344 nan 8.150 nan 0.000 0.443 71 E N 0.043 120.329 120.200 0.143 0.000 2.051 71 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 71 E C 1.888 178.544 176.600 0.093 0.000 0.991 71 E CA 1.360 57.844 56.400 0.139 0.000 0.799 71 E CB -0.340 29.479 29.700 0.197 0.000 0.748 71 E HN 0.756 nan 8.360 nan 0.000 0.449 72 N N 0.687 119.440 118.700 0.088 0.000 2.069 72 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 72 N C 1.986 177.520 175.510 0.039 0.000 1.031 72 N CA 0.894 53.979 53.050 0.059 0.000 0.852 72 N CB -0.118 38.401 38.487 0.054 0.000 1.018 72 N HN 0.066 nan 8.380 nan 0.000 0.423 73 L N 0.694 121.937 121.223 0.033 0.000 2.056 73 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 73 L C 2.144 179.022 176.870 0.013 0.000 1.078 73 L CA 0.883 55.733 54.840 0.017 0.000 0.749 73 L CB -0.339 41.724 42.059 0.007 0.000 0.901 73 L HN 0.210 nan 8.230 nan 0.000 0.433 74 L N -1.203 120.038 121.223 0.031 0.000 2.240 74 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 74 L C 2.594 179.492 176.870 0.047 0.000 1.106 74 L CA 0.343 55.212 54.840 0.049 0.000 0.793 74 L CB -0.257 41.852 42.059 0.085 0.000 0.927 74 L HN 0.285 nan 8.230 nan 0.000 0.446 75 M N -0.423 119.203 119.600 0.045 0.000 2.260 75 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 75 M C 2.037 178.347 176.300 0.015 0.000 1.066 75 M CA 1.434 56.757 55.300 0.038 0.000 1.082 75 M CB -1.543 31.080 32.600 0.038 0.000 1.388 75 M HN 0.281 nan 8.290 nan 0.000 0.419 76 G N -0.021 108.778 108.800 -0.001 0.000 3.026 76 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.208 76 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.208 76 G C 0.804 175.664 174.900 -0.067 0.000 1.169 76 G CA 0.106 45.189 45.100 -0.027 0.000 0.788 76 G HN 0.241 nan 8.290 nan 0.000 0.533 77 K N 0.314 120.672 120.400 -0.069 0.000 2.352 77 K HA 0.377 4.697 4.320 -0.000 0.000 0.240 77 K C -1.100 175.464 176.600 -0.061 0.000 1.017 77 K CA -0.802 55.385 56.287 -0.166 0.000 0.851 77 K CB 1.440 33.802 32.500 -0.230 0.000 1.261 77 K HN -0.120 nan 8.250 nan 0.000 0.451 78 D N 0.833 121.188 120.400 -0.076 0.000 2.383 78 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 78 D C 0.355 176.825 176.300 0.283 0.000 1.170 78 D CA -0.461 53.607 54.000 0.113 0.000 0.977 78 D CB 0.770 41.659 40.800 0.148 0.000 1.120 78 D HN 0.380 nan 8.370 nan 0.000 0.481 79 I N -0.045 120.644 120.570 0.199 0.000 2.845 79 I HA 0.083 4.253 4.170 -0.000 0.000 0.296 79 I C 1.429 177.651 176.117 0.175 0.000 1.216 79 I CA 1.228 62.616 61.300 0.148 0.000 1.438 79 I CB 0.044 38.080 38.000 0.059 0.000 1.342 79 I HN 0.666 nan 8.210 nan 0.000 0.577 80 G N 5.355 114.212 108.800 0.094 0.000 2.241 80 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 80 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 80 G C 0.287 175.244 174.900 0.096 0.000 0.998 80 G CA -0.034 45.089 45.100 0.038 0.000 0.621 80 G HN 0.547 nan 8.290 nan 0.000 0.519 81 F N 1.236 121.285 119.950 0.165 0.000 2.545 81 F HA 0.541 5.068 4.527 0.000 0.000 0.348 81 F C 0.816 176.771 175.800 0.258 0.000 1.163 81 F CA 0.872 58.983 58.000 0.185 0.000 1.331 81 F CB 0.356 39.399 39.000 0.072 0.000 1.138 81 F HN 0.369 nan 8.300 nan 0.000 0.602 82 F N 0.504 120.572 119.950 0.197 0.000 2.713 82 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 82 F C -1.928 173.939 175.800 0.111 0.000 1.141 82 F CA -1.706 56.369 58.000 0.125 0.000 0.939 82 F CB 1.093 40.139 39.000 0.078 0.000 1.325 82 F HN 0.198 nan 8.300 nan 0.000 0.453 83 I N 2.920 123.595 120.570 0.176 0.000 2.533 83 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 83 I C -1.026 175.269 176.117 0.297 0.000 1.056 83 I CA -0.707 60.604 61.300 0.019 0.000 1.057 83 I CB 2.216 40.088 38.000 -0.214 0.000 1.240 83 I HN 0.553 nan 8.210 nan 0.000 0.423 84 I N 6.708 127.510 120.570 0.386 0.000 2.353 84 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 84 I C -0.063 176.346 176.117 0.485 0.000 0.992 84 I CA -0.406 61.183 61.300 0.481 0.000 1.268 84 I CB 0.951 39.300 38.000 0.582 0.000 1.387 84 I HN 0.592 nan 8.210 nan 0.000 0.478 85 R N 4.992 125.762 120.500 0.449 0.000 2.774 85 R HA 0.833 5.173 4.340 -0.000 0.000 0.272 85 R C -1.321 175.078 176.300 0.165 0.000 1.000 85 R CA -1.010 55.315 56.100 0.376 0.000 0.906 85 R CB 1.581 32.001 30.300 0.198 0.000 1.227 85 R HN 0.512 nan 8.270 nan 0.000 0.468 86 A N 1.559 124.318 122.820 -0.101 0.000 2.409 86 A HA 0.272 4.592 4.320 -0.000 0.000 0.267 86 A C 0.234 177.654 177.584 -0.273 0.000 1.127 86 A CA -0.275 51.399 52.037 -0.606 0.000 0.795 86 A CB 0.735 19.383 19.000 -0.587 0.000 1.061 86 A HN 0.683 nan 8.150 nan 0.000 0.502 87 S N 1.508 117.041 115.700 -0.279 0.000 2.562 87 S HA 0.085 4.555 4.470 -0.000 0.000 0.281 87 S C 1.049 175.568 174.600 -0.135 0.000 1.333 87 S CA -0.038 58.067 58.200 -0.159 0.000 1.052 87 S CB 0.415 63.533 63.200 -0.137 0.000 0.884 87 S HN 0.745 nan 8.310 nan 0.000 0.506 88 Q N 2.354 122.094 119.800 -0.101 0.000 2.259 88 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 88 Q C 2.414 178.372 176.000 -0.069 0.000 0.938 88 Q CA 1.029 56.787 55.803 -0.075 0.000 0.872 88 Q CB -0.209 28.495 28.738 -0.057 0.000 0.971 88 Q HN 0.941 nan 8.270 nan 0.000 0.494 89 S N 0.097 115.750 115.700 -0.078 0.000 2.383 89 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 89 S C 1.104 175.667 174.600 -0.063 0.000 1.030 89 S CA 0.841 59.000 58.200 -0.068 0.000 1.002 89 S CB 0.014 63.166 63.200 -0.079 0.000 0.829 89 S HN 0.024 nan 8.310 nan 0.000 0.467 90 S N 3.117 118.772 115.700 -0.074 0.000 2.259 90 S HA 0.482 4.952 4.470 -0.000 0.000 0.181 90 S C -2.893 171.659 174.600 -0.081 0.000 1.589 90 S CA -1.099 57.060 58.200 -0.067 0.000 1.234 90 S CB 1.412 64.574 63.200 -0.063 0.000 1.119 90 S HN 0.272 nan 8.310 nan 0.000 0.458 91 P HA 0.204 nan 4.420 nan 0.000 0.262 91 P C 1.054 178.307 177.300 -0.078 0.000 1.182 91 P CA 1.187 64.238 63.100 -0.081 0.000 0.761 91 P CB 0.408 32.076 31.700 -0.052 0.000 0.795 92 G N 1.779 110.512 108.800 -0.112 0.000 2.195 92 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.246 92 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.246 92 G C -0.000 174.857 174.900 -0.072 0.000 0.984 92 G CA -0.314 44.740 45.100 -0.077 0.000 0.633 92 G HN 0.490 nan 8.290 nan 0.000 0.525 93 D N -0.148 120.184 120.400 -0.115 0.000 2.283 93 D HA 0.651 5.291 4.640 -0.000 0.000 0.248 93 D C -0.001 176.167 176.300 -0.219 0.000 1.072 93 D CA -0.054 53.903 54.000 -0.071 0.000 0.929 93 D CB 0.718 41.486 40.800 -0.054 0.000 1.182 93 D HN 0.056 nan 8.370 nan 0.000 0.433 94 F N 0.243 120.206 119.950 0.022 0.000 2.450 94 F HA 0.367 4.894 4.527 -0.000 0.000 0.332 94 F C 0.733 176.573 175.800 0.067 0.000 1.093 94 F CA -0.331 57.703 58.000 0.058 0.000 1.003 94 F CB 1.544 40.611 39.000 0.113 0.000 1.151 94 F HN -0.006 nan 8.300 nan 0.000 0.474 95 S N 3.094 118.941 115.700 0.245 0.000 2.536 95 S HA 0.694 5.164 4.470 -0.000 0.000 0.298 95 S C -0.793 173.979 174.600 0.287 0.000 1.083 95 S CA -0.666 57.657 58.200 0.204 0.000 0.995 95 S CB 1.549 64.816 63.200 0.112 0.000 1.058 95 S HN 0.355 nan 8.310 nan 0.000 0.488 96 I N 2.099 122.843 120.570 0.291 0.000 2.382 96 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 96 I C -0.338 176.005 176.117 0.377 0.000 1.002 96 I CA -0.363 61.127 61.300 0.315 0.000 1.135 96 I CB 1.785 39.900 38.000 0.192 0.000 1.288 96 I HN 0.413 nan 8.210 nan 0.000 0.448 97 S N 5.367 121.275 115.700 0.347 0.000 2.480 97 S HA 0.666 5.136 4.470 -0.000 0.000 0.286 97 S C -0.278 174.483 174.600 0.269 0.000 1.180 97 S CA -0.620 57.739 58.200 0.265 0.000 1.075 97 S CB 1.867 65.225 63.200 0.264 0.000 0.996 97 S HN 0.340 nan 8.310 nan 0.000 0.487 98 V N 3.305 123.366 119.914 0.245 0.000 2.623 98 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 98 V C -0.193 176.088 176.094 0.312 0.000 1.054 98 V CA -1.003 61.484 62.300 0.311 0.000 0.882 98 V CB 1.832 33.859 31.823 0.341 0.000 1.002 98 V HN 0.749 nan 8.190 nan 0.000 0.424 99 R N 3.048 123.694 120.500 0.243 0.000 2.421 99 R HA 0.289 4.629 4.340 -0.000 0.000 0.305 99 R C -0.391 176.008 176.300 0.165 0.000 1.039 99 R CA 0.624 56.851 56.100 0.213 0.000 1.003 99 R CB -0.307 30.110 30.300 0.196 0.000 0.959 99 R HN 0.773 nan 8.270 nan 0.000 0.427 100 H N 1.184 120.299 119.070 0.075 0.000 2.669 100 H HA 0.184 4.740 4.556 -0.000 0.000 0.318 100 H C 0.638 175.996 175.328 0.050 0.000 1.429 100 H CA -0.463 55.621 56.048 0.061 0.000 1.460 100 H CB 0.917 30.708 29.762 0.048 0.000 1.784 100 H HN 0.672 nan 8.280 nan 0.000 0.750 101 E N 0.125 120.420 120.200 0.158 0.000 2.070 101 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 101 E C 0.371 177.020 176.600 0.082 0.000 1.004 101 E CA 2.249 58.704 56.400 0.092 0.000 0.805 101 E CB 0.067 29.808 29.700 0.068 0.000 0.744 101 E HN 0.589 nan 8.360 nan 0.000 0.451 102 D N -0.759 119.692 120.400 0.085 0.000 2.479 102 D HA 0.116 4.756 4.640 -0.000 0.000 0.216 102 D C -0.326 176.007 176.300 0.055 0.000 1.110 102 D CA 0.528 54.563 54.000 0.058 0.000 0.841 102 D CB 0.410 41.235 40.800 0.042 0.000 1.040 102 D HN 0.334 nan 8.370 nan 0.000 0.505 103 D N -1.335 119.108 120.400 0.072 0.000 2.825 103 D HA 0.290 4.930 4.640 -0.000 0.000 0.327 103 D C -0.913 175.427 176.300 0.067 0.000 1.277 103 D CA -0.804 53.225 54.000 0.049 0.000 0.950 103 D CB 1.349 42.155 40.800 0.010 0.000 1.438 103 D HN -0.277 nan 8.370 nan 0.000 0.526 104 V N 0.080 120.002 119.914 0.013 0.000 2.540 104 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 104 V C -0.515 175.430 176.094 -0.250 0.000 1.035 104 V CA -0.566 61.716 62.300 -0.029 0.000 0.873 104 V CB 1.354 33.170 31.823 -0.011 0.000 0.992 104 V HN 0.449 nan 8.190 nan 0.000 0.428 105 Q N 3.046 122.646 119.800 -0.333 0.000 2.399 105 Q HA 0.621 4.961 4.340 -0.000 0.000 0.276 105 Q C -1.446 174.203 176.000 -0.585 0.000 1.098 105 Q CA -0.932 54.557 55.803 -0.524 0.000 0.827 105 Q CB 2.819 31.177 28.738 -0.633 0.000 1.386 105 Q HN 0.712 nan 8.270 nan 0.000 0.443 106 H N 0.791 119.729 119.070 -0.221 0.000 2.538 106 H HA 0.449 5.005 4.556 -0.000 0.000 0.353 106 H C -1.153 173.945 175.328 -0.383 0.000 1.109 106 H CA -0.335 55.644 56.048 -0.116 0.000 1.192 106 H CB 0.929 30.632 29.762 -0.098 0.000 1.555 106 H HN 0.422 nan 8.280 nan 0.000 0.518 107 F N 0.931 120.909 119.950 0.045 0.000 2.522 107 F HA 0.314 4.841 4.527 -0.000 0.000 0.324 107 F C 0.614 176.383 175.800 -0.052 0.000 1.077 107 F CA -0.896 57.063 58.000 -0.069 0.000 0.944 107 F CB 1.906 40.828 39.000 -0.130 0.000 1.175 107 F HN 0.231 nan 8.300 nan 0.000 0.468 108 K N 2.012 122.432 120.400 0.034 0.000 2.211 108 K HA 0.524 4.844 4.320 -0.000 0.000 0.275 108 K C -1.171 175.410 176.600 -0.032 0.000 1.024 108 K CA -0.492 55.792 56.287 -0.004 0.000 0.887 108 K CB 1.079 33.538 32.500 -0.069 0.000 1.084 108 K HN 0.520 nan 8.250 nan 0.000 0.463 109 V N 6.619 126.552 119.914 0.033 0.000 2.421 109 V HA 0.040 4.160 4.120 -0.000 0.000 0.271 109 V C 0.455 176.480 176.094 -0.114 0.000 1.031 109 V CA -0.066 62.247 62.300 0.021 0.000 1.032 109 V CB 0.373 32.299 31.823 0.173 0.000 1.009 109 V HN 0.793 nan 8.190 nan 0.000 0.477 110 M N 5.949 125.336 119.600 -0.355 0.000 2.288 110 M HA 0.585 5.064 4.480 -0.000 0.000 0.334 110 M C -0.004 175.885 176.300 -0.684 0.000 1.150 110 M CA -0.128 54.754 55.300 -0.697 0.000 1.118 110 M CB 1.159 32.885 32.600 -1.455 0.000 1.501 110 M HN 0.456 nan 8.290 nan 0.000 0.462 111 R N 1.045 121.280 120.500 -0.442 0.000 2.771 111 R HA 0.564 4.904 4.340 -0.000 0.000 0.274 111 R C -1.120 175.228 176.300 0.082 0.000 0.987 111 R CA -0.797 55.203 56.100 -0.167 0.000 0.908 111 R CB 1.568 31.755 30.300 -0.188 0.000 1.213 111 R HN 0.774 nan 8.270 nan 0.000 0.468 112 D N -1.946 118.532 120.400 0.129 0.000 2.553 112 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 112 D C 0.797 177.105 176.300 0.013 0.000 1.062 112 D CA -0.540 53.522 54.000 0.103 0.000 1.085 112 D CB 0.296 41.171 40.800 0.124 0.000 1.350 112 D HN 0.419 nan 8.370 nan 0.000 0.575 113 T N -2.724 111.837 114.554 0.011 0.000 3.007 113 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 113 T C 1.102 175.794 174.700 -0.013 0.000 1.107 113 T CA 0.818 62.915 62.100 -0.005 0.000 1.118 113 T CB -0.319 68.548 68.868 -0.002 0.000 0.889 113 T HN 0.380 nan 8.240 nan 0.000 0.506 114 K N 0.621 121.013 120.400 -0.014 0.000 2.404 114 K HA 0.420 4.740 4.320 -0.000 0.000 0.194 114 K C 1.532 178.119 176.600 -0.022 0.000 1.023 114 K CA 0.386 56.663 56.287 -0.016 0.000 1.094 114 K CB 0.172 32.663 32.500 -0.016 0.000 0.841 114 K HN 0.450 nan 8.250 nan 0.000 0.523 115 G N 0.969 109.737 108.800 -0.052 0.000 2.159 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 115 G C -0.281 174.524 174.900 -0.157 0.000 0.986 115 G CA -0.464 44.572 45.100 -0.107 0.000 0.651 115 G HN 0.212 nan 8.290 nan 0.000 0.523 116 N N -0.149 118.516 118.700 -0.058 0.000 2.399 116 N HA 0.510 5.250 4.740 -0.000 0.000 0.250 116 N C -0.437 175.060 175.510 -0.021 0.000 1.272 116 N CA 0.370 53.451 53.050 0.052 0.000 0.928 116 N CB 0.355 38.892 38.487 0.084 0.000 1.158 116 N HN 0.297 nan 8.380 nan 0.000 0.463 117 Y N 0.036 120.480 120.300 0.240 0.000 2.393 117 Y HA 0.521 5.071 4.550 -0.000 0.000 0.341 117 Y C -0.126 176.049 175.900 0.458 0.000 0.988 117 Y CA -1.016 57.238 58.100 0.257 0.000 1.078 117 Y CB 1.201 39.770 38.460 0.182 0.000 1.203 117 Y HN 0.422 nan 8.280 nan 0.000 0.453 118 F N -0.400 119.719 119.950 0.281 0.000 2.693 118 F HA 0.608 5.135 4.527 -0.000 0.000 0.309 118 F C -1.403 174.502 175.800 0.175 0.000 1.129 118 F CA -1.223 56.929 58.000 0.254 0.000 0.948 118 F CB 0.893 39.969 39.000 0.127 0.000 1.315 118 F HN 0.320 nan 8.300 nan 0.000 0.447 119 L N -0.646 120.767 121.223 0.317 0.000 2.526 119 L HA 0.305 4.645 4.340 -0.000 0.000 0.210 119 L C 0.701 177.507 176.870 -0.106 0.000 1.048 119 L CA 0.368 55.167 54.840 -0.068 0.000 0.852 119 L CB 0.227 42.109 42.059 -0.294 0.000 1.128 119 L HN 0.767 nan 8.230 nan 0.000 0.482 120 W N 0.120 121.661 121.300 0.402 0.000 4.389 120 W HA 0.050 4.710 4.660 -0.000 0.000 0.235 120 W C 2.257 178.956 176.519 0.301 0.000 3.208 120 W CA 0.749 58.292 57.345 0.330 0.000 1.549 120 W CB -0.276 29.369 29.460 0.308 0.000 2.019 120 W HN -0.132 nan 8.180 nan 0.000 0.401 121 T N -2.768 112.057 114.554 0.453 0.000 2.989 121 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 121 T C 0.178 174.860 174.700 -0.029 0.000 0.981 121 T CA -0.179 62.008 62.100 0.146 0.000 0.980 121 T CB -0.054 68.879 68.868 0.108 0.000 1.133 121 T HN -0.096 nan 8.240 nan 0.000 0.489 122 E N 2.074 122.270 120.200 -0.005 0.000 2.376 122 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 122 E C -0.608 175.661 176.600 -0.552 0.000 1.009 122 E CA 0.123 56.315 56.400 -0.347 0.000 0.902 122 E CB 0.496 29.872 29.700 -0.540 0.000 0.972 122 E HN 0.332 nan 8.360 nan 0.000 0.439 123 K N 3.241 123.191 120.400 -0.749 0.000 2.208 123 K HA 0.504 4.824 4.320 -0.000 0.000 0.247 123 K C -1.076 174.941 176.600 -0.970 0.000 0.953 123 K CA -0.736 55.209 56.287 -0.570 0.000 0.837 123 K CB 1.097 33.391 32.500 -0.344 0.000 1.131 123 K HN 0.365 nan 8.250 nan 0.000 0.431 124 F N 1.206 121.199 119.950 0.073 0.000 2.601 124 F HA 0.288 4.815 4.527 -0.000 0.000 0.309 124 F C -1.754 174.148 175.800 0.169 0.000 1.089 124 F CA -1.985 56.049 58.000 0.058 0.000 0.940 124 F CB 1.818 40.827 39.000 0.015 0.000 1.273 124 F HN 0.382 nan 8.300 nan 0.000 0.450 125 P HA 0.053 nan 4.420 nan 0.000 0.245 125 P C -0.169 177.292 177.300 0.268 0.000 1.206 125 P CA 0.512 63.755 63.100 0.239 0.000 0.781 125 P CB 0.714 32.486 31.700 0.119 0.000 0.994 126 S N -1.460 114.302 115.700 0.102 0.000 2.618 126 S HA 0.335 4.805 4.470 -0.000 0.000 0.277 126 S C 0.551 174.694 174.600 -0.763 0.000 1.138 126 S CA -0.741 57.272 58.200 -0.313 0.000 0.844 126 S CB 1.167 64.233 63.200 -0.222 0.000 1.127 126 S HN -0.137 nan 8.310 nan 0.000 0.474 127 L N 1.897 122.361 121.223 -1.265 0.000 2.083 127 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 127 L C 2.091 178.670 176.870 -0.485 0.000 1.083 127 L CA 2.265 56.568 54.840 -0.896 0.000 0.752 127 L CB -1.267 40.297 42.059 -0.824 0.000 0.899 127 L HN 0.932 nan 8.230 nan 0.000 0.433 128 N N -0.408 118.039 118.700 -0.422 0.000 2.120 128 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 128 N C 1.832 177.186 175.510 -0.259 0.000 1.024 128 N CA 1.557 54.437 53.050 -0.283 0.000 0.852 128 N CB -0.034 38.311 38.487 -0.237 0.000 1.003 128 N HN 0.328 nan 8.380 nan 0.000 0.424 129 K N 0.009 120.246 120.400 -0.271 0.000 2.097 129 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 129 K C 1.983 178.195 176.600 -0.646 0.000 1.050 129 K CA 0.804 56.915 56.287 -0.294 0.000 0.938 129 K CB -0.224 32.213 32.500 -0.105 0.000 0.718 129 K HN 0.238 nan 8.250 nan 0.000 0.442 130 L N 0.741 121.565 121.223 -0.665 0.000 2.046 130 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 130 L C 2.027 178.664 176.870 -0.388 0.000 1.077 130 L CA 1.191 55.566 54.840 -0.775 0.000 0.747 130 L CB -0.146 41.805 42.059 -0.179 0.000 0.896 130 L HN -0.040 nan 8.230 nan 0.000 0.432 131 V N 0.191 119.944 119.914 -0.268 0.000 2.295 131 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 131 V C 2.189 178.162 176.094 -0.202 0.000 1.049 131 V CA 2.132 64.311 62.300 -0.202 0.000 1.024 131 V CB -0.693 31.040 31.823 -0.151 0.000 0.648 131 V HN 0.506 nan 8.190 nan 0.000 0.447 132 D N -1.218 119.051 120.400 -0.220 0.000 2.144 132 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 132 D C 1.893 178.062 176.300 -0.218 0.000 0.984 132 D CA 1.461 55.349 54.000 -0.187 0.000 0.834 132 D CB -0.279 40.428 40.800 -0.156 0.000 0.955 132 D HN 0.621 nan 8.370 nan 0.000 0.465 133 Y N -0.008 119.997 120.300 -0.492 0.000 2.224 133 Y HA -0.254 4.296 4.550 -0.000 0.000 0.289 133 Y C 1.590 177.182 175.900 -0.514 0.000 1.146 133 Y CA 1.489 59.269 58.100 -0.534 0.000 1.182 133 Y CB -0.308 37.663 38.460 -0.814 0.000 0.983 133 Y HN 0.006 nan 8.280 nan 0.000 0.524 134 Y N -0.171 120.060 120.300 -0.115 0.000 2.529 134 Y HA 0.050 4.600 4.550 -0.000 0.000 0.290 134 Y C 2.018 177.827 175.900 -0.153 0.000 1.177 134 Y CA 0.135 58.159 58.100 -0.126 0.000 1.305 134 Y CB -0.044 38.351 38.460 -0.109 0.000 1.047 134 Y HN 0.017 nan 8.280 nan 0.000 0.522 135 R N -0.650 119.766 120.500 -0.140 0.000 2.189 135 R HA -0.057 4.283 4.340 -0.000 0.000 0.218 135 R C 1.667 177.721 176.300 -0.410 0.000 1.074 135 R CA 1.736 57.728 56.100 -0.179 0.000 0.991 135 R CB -0.153 30.040 30.300 -0.178 0.000 0.883 135 R HN 0.328 nan 8.270 nan 0.000 0.457 136 T N -4.929 109.328 114.554 -0.494 0.000 3.016 136 T HA 0.155 4.505 4.350 -0.000 0.000 0.271 136 T C 0.452 174.814 174.700 -0.563 0.000 0.968 136 T CA -0.314 61.328 62.100 -0.764 0.000 0.891 136 T CB 0.802 69.359 68.868 -0.517 0.000 1.149 136 T HN -0.193 nan 8.240 nan 0.000 0.524 137 T N 2.300 116.645 114.554 -0.348 0.000 2.823 137 T HA 0.596 4.946 4.350 -0.000 0.000 0.279 137 T C -0.213 174.682 174.700 0.326 0.000 0.998 137 T CA -0.378 61.659 62.100 -0.105 0.000 0.994 137 T CB 1.731 70.216 68.868 -0.638 0.000 0.960 137 T HN 0.244 nan 8.240 nan 0.000 0.448 138 S N 1.901 117.819 115.700 0.363 0.000 2.552 138 S HA 0.111 4.581 4.470 -0.000 0.000 0.289 138 S C 1.336 176.109 174.600 0.289 0.000 1.304 138 S CA -0.424 57.885 58.200 0.182 0.000 1.063 138 S CB -0.150 63.019 63.200 -0.051 0.000 0.848 138 S HN 0.691 nan 8.310 nan 0.000 0.499 139 I N 4.104 124.764 120.570 0.151 0.000 3.059 139 I HA 0.045 4.215 4.170 -0.000 0.000 0.270 139 I C 0.903 177.153 176.117 0.222 0.000 1.238 139 I CA 0.370 61.608 61.300 -0.104 0.000 1.478 139 I CB 0.091 37.770 38.000 -0.536 0.000 1.097 139 I HN 0.554 nan 8.210 nan 0.000 0.455 140 S N 0.186 116.013 115.700 0.211 0.000 2.565 140 S HA 0.258 4.728 4.470 -0.000 0.000 0.290 140 S C 0.712 175.323 174.600 0.019 0.000 1.150 140 S CA -0.704 57.684 58.200 0.314 0.000 1.058 140 S CB 1.036 64.408 63.200 0.287 0.000 1.032 140 S HN 0.070 nan 8.310 nan 0.000 0.510 141 K N 2.673 123.014 120.400 -0.099 0.000 2.374 141 K HA 0.221 4.541 4.320 -0.000 0.000 0.196 141 K C 0.809 177.348 176.600 -0.101 0.000 1.023 141 K CA 0.437 56.571 56.287 -0.255 0.000 1.103 141 K CB 0.274 32.459 32.500 -0.525 0.000 0.848 141 K HN 0.676 nan 8.250 nan 0.000 0.528 142 Q N -0.610 119.179 119.800 -0.018 0.000 2.288 142 Q HA 0.175 4.515 4.340 -0.000 0.000 0.256 142 Q C -0.148 175.852 176.000 0.001 0.000 0.835 142 Q CA 0.311 56.113 55.803 -0.002 0.000 0.958 142 Q CB 1.213 29.965 28.738 0.025 0.000 1.125 142 Q HN -0.043 nan 8.270 nan 0.000 0.513 143 K N 0.257 120.662 120.400 0.007 0.000 2.466 143 K HA 0.286 4.606 4.320 -0.000 0.000 0.260 143 K C -1.286 175.261 176.600 -0.089 0.000 1.011 143 K CA -0.581 55.694 56.287 -0.019 0.000 0.871 143 K CB 2.214 34.734 32.500 0.032 0.000 1.404 143 K HN -0.182 nan 8.250 nan 0.000 0.450 144 Q N 1.894 121.595 119.800 -0.166 0.000 2.377 144 Q HA 0.346 4.686 4.340 -0.000 0.000 0.249 144 Q C -1.489 174.242 176.000 -0.448 0.000 1.005 144 Q CA -0.416 55.175 55.803 -0.353 0.000 0.912 144 Q CB 0.645 29.148 28.738 -0.393 0.000 1.223 144 Q HN 0.278 nan 8.270 nan 0.000 0.459 145 V N 5.776 125.415 119.914 -0.459 0.000 2.419 145 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 145 V C -1.002 174.918 176.094 -0.290 0.000 1.017 145 V CA -0.701 61.371 62.300 -0.380 0.000 0.844 145 V CB 0.638 32.246 31.823 -0.358 0.000 1.011 145 V HN 0.600 nan 8.190 nan 0.000 0.429 146 F N 3.754 123.651 119.950 -0.089 0.000 2.422 146 F HA 0.594 5.121 4.527 -0.000 0.000 0.333 146 F C 0.406 176.130 175.800 -0.126 0.000 1.095 146 F CA -1.413 56.531 58.000 -0.095 0.000 1.038 146 F CB 1.215 40.161 39.000 -0.089 0.000 1.156 146 F HN 0.207 nan 8.300 nan 0.000 0.483 147 L N 4.212 125.463 121.223 0.047 0.000 2.416 147 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 147 L C 0.156 177.011 176.870 -0.025 0.000 1.161 147 L CA -0.163 54.620 54.840 -0.094 0.000 0.845 147 L CB 0.508 42.314 42.059 -0.423 0.000 1.119 147 L HN 0.600 nan 8.230 nan 0.000 0.464 148 R N 1.878 122.363 120.500 -0.026 0.000 2.725 148 R HA 0.529 4.869 4.340 -0.000 0.000 0.277 148 R C -1.638 174.437 176.300 -0.375 0.000 0.987 148 R CA -0.878 55.044 56.100 -0.296 0.000 0.901 148 R CB 2.457 32.296 30.300 -0.769 0.000 1.207 148 R HN 0.714 nan 8.270 nan 0.000 0.463 149 D N 0.000 120.250 120.400 -0.250 0.000 6.856 149 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 149 D CA 0.000 53.950 54.000 -0.084 0.000 0.868 149 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683