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 1eez_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.296 176.300 -0.007 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 I N 1.962 122.508 120.570 -0.040 0.000 2.752 1 I HA -0.011 4.158 4.170 -0.001 0.000 0.287 1 I C -0.257 175.878 176.117 0.029 0.000 1.188 1 I CA 0.894 62.165 61.300 -0.049 0.000 1.427 1 I CB 0.477 38.375 38.000 -0.170 0.000 1.365 1 I HN 0.556 nan 8.210 nan 0.000 0.585 2 Q N 5.771 125.616 119.800 0.074 0.000 2.296 2 Q HA 0.420 4.759 4.340 -0.001 0.000 0.254 2 Q C -1.207 174.903 176.000 0.183 0.000 0.936 2 Q CA -0.852 55.059 55.803 0.179 0.000 0.834 2 Q CB 2.474 31.304 28.738 0.153 0.000 1.340 2 Q HN 0.465 nan 8.270 nan 0.000 0.428 3 R N 0.694 121.348 120.500 0.256 0.000 2.445 3 R HA 0.419 4.759 4.340 -0.001 0.000 0.308 3 R C -0.524 175.874 176.300 0.164 0.000 0.961 3 R CA -0.247 55.966 56.100 0.188 0.000 0.862 3 R CB 1.910 32.317 30.300 0.179 0.000 1.144 3 R HN 0.395 nan 8.270 nan 0.000 0.447 4 T N 4.751 119.363 114.554 0.097 0.000 2.832 4 T HA 0.331 4.680 4.350 -0.001 0.000 0.296 4 T C -2.158 172.543 174.700 0.002 0.000 0.968 4 T CA -1.758 60.354 62.100 0.020 0.000 1.107 4 T CB 0.608 69.503 68.868 0.045 0.000 0.916 4 T HN 0.340 nan 8.240 nan 0.000 0.517 5 P HA 0.234 nan 4.420 nan 0.000 0.271 5 P C -0.806 176.493 177.300 -0.001 0.000 1.216 5 P CA -0.345 62.737 63.100 -0.030 0.000 0.771 5 P CB 0.663 32.169 31.700 -0.323 0.000 0.864 6 K N 2.988 123.421 120.400 0.056 0.000 2.144 6 K HA 0.556 4.876 4.320 -0.001 0.000 0.270 6 K C 0.087 176.712 176.600 0.043 0.000 1.005 6 K CA -0.598 55.720 56.287 0.052 0.000 0.932 6 K CB 0.852 33.398 32.500 0.076 0.000 1.021 6 K HN 0.449 nan 8.250 nan 0.000 0.462 7 I N 1.990 122.596 120.570 0.061 0.000 2.498 7 I HA 0.238 4.408 4.170 -0.001 0.000 0.290 7 I C -0.727 175.482 176.117 0.153 0.000 1.032 7 I CA -0.754 60.596 61.300 0.084 0.000 1.073 7 I CB 2.003 40.031 38.000 0.046 0.000 1.251 7 I HN 0.406 nan 8.210 nan 0.000 0.426 8 Q N 5.174 125.123 119.800 0.248 0.000 2.274 8 Q HA 0.515 4.854 4.340 -0.001 0.000 0.268 8 Q C -1.476 174.810 176.000 0.477 0.000 1.015 8 Q CA -0.690 55.310 55.803 0.329 0.000 0.775 8 Q CB 3.482 32.404 28.738 0.308 0.000 1.256 8 Q HN 0.419 nan 8.270 nan 0.000 0.442 9 V N 4.142 124.309 119.914 0.421 0.000 2.357 9 V HA 0.588 4.708 4.120 -0.001 0.000 0.284 9 V C -0.949 175.479 176.094 0.556 0.000 1.018 9 V CA -0.613 61.904 62.300 0.361 0.000 0.841 9 V CB -0.024 31.961 31.823 0.271 0.000 0.991 9 V HN 0.698 nan 8.190 nan 0.000 0.437 10 Y N 1.754 122.156 120.300 0.169 0.000 2.689 10 Y HA 0.778 5.327 4.550 -0.001 0.000 0.333 10 Y C -0.257 175.667 175.900 0.041 0.000 1.208 10 Y CA -1.491 56.760 58.100 0.252 0.000 1.055 10 Y CB 0.917 39.504 38.460 0.211 0.000 1.304 10 Y HN 0.534 nan 8.280 nan 0.000 0.455 11 S N 0.900 116.728 115.700 0.214 0.000 2.654 11 S HA 0.434 4.904 4.470 -0.001 0.000 0.283 11 S C 0.833 175.531 174.600 0.163 0.000 1.180 11 S CA -0.497 57.755 58.200 0.086 0.000 1.021 11 S CB 2.105 65.483 63.200 0.296 0.000 1.018 11 S HN 1.026 nan 8.310 nan 0.000 0.532 12 R N 0.646 121.206 120.500 0.101 0.000 2.075 12 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 12 R C 0.173 176.382 176.300 -0.151 0.000 1.126 12 R CA 1.136 57.212 56.100 -0.040 0.000 0.963 12 R CB -0.131 30.099 30.300 -0.116 0.000 0.858 12 R HN 0.788 nan 8.270 nan 0.000 0.435 13 H N -0.647 118.522 119.070 0.164 0.000 2.710 13 H HA 0.349 4.904 4.556 -0.001 0.000 0.361 13 H C -2.358 173.068 175.328 0.164 0.000 1.175 13 H CA -2.546 53.583 56.048 0.134 0.000 1.206 13 H CB 1.472 31.295 29.762 0.103 0.000 1.750 13 H HN 0.001 nan 8.280 nan 0.000 0.553 14 P HA 0.012 nan 4.420 nan 0.000 0.265 14 P C -0.718 176.716 177.300 0.224 0.000 1.193 14 P CA 0.031 63.260 63.100 0.216 0.000 0.765 14 P CB 0.387 32.176 31.700 0.149 0.000 0.823 15 A N 3.634 126.618 122.820 0.273 0.000 2.451 15 A HA 0.185 4.504 4.320 -0.001 0.000 0.266 15 A C 0.057 177.732 177.584 0.152 0.000 1.119 15 A CA 0.088 52.293 52.037 0.279 0.000 0.786 15 A CB -0.302 19.013 19.000 0.524 0.000 1.061 15 A HN 0.527 nan 8.150 nan 0.000 0.503 16 E N 2.782 123.032 120.200 0.083 0.000 2.216 16 E HA 0.164 4.513 4.350 -0.001 0.000 0.260 16 E C -0.929 175.680 176.600 0.014 0.000 0.880 16 E CA -1.020 55.405 56.400 0.042 0.000 0.765 16 E CB 1.190 30.900 29.700 0.017 0.000 1.174 16 E HN 0.699 nan 8.360 nan 0.000 0.417 17 N N 1.442 120.160 118.700 0.030 0.000 2.357 17 N HA -0.014 4.725 4.740 -0.001 0.000 0.257 17 N C 1.014 176.516 175.510 -0.013 0.000 1.250 17 N CA 1.454 54.516 53.050 0.020 0.000 0.862 17 N CB 0.910 39.419 38.487 0.036 0.000 1.066 17 N HN 0.940 nan 8.380 nan 0.000 0.468 18 G N 1.308 110.086 108.800 -0.036 0.000 2.159 18 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.256 18 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.256 18 G C -0.177 174.677 174.900 -0.076 0.000 0.977 18 G CA 0.112 45.183 45.100 -0.048 0.000 0.652 18 G HN 0.566 nan 8.290 nan 0.000 0.531 19 K N 0.938 121.273 120.400 -0.107 0.000 2.376 19 K HA 0.542 4.862 4.320 -0.001 0.000 0.257 19 K C 0.122 176.608 176.600 -0.189 0.000 0.939 19 K CA -0.562 55.653 56.287 -0.120 0.000 0.809 19 K CB 1.751 34.198 32.500 -0.087 0.000 1.121 19 K HN 0.121 nan 8.250 nan 0.000 0.425 20 S N 2.502 118.100 115.700 -0.171 0.000 2.593 20 S HA -0.029 4.440 4.470 -0.001 0.000 0.300 20 S C 0.140 174.628 174.600 -0.186 0.000 1.267 20 S CA 0.120 58.199 58.200 -0.203 0.000 1.065 20 S CB -0.046 63.070 63.200 -0.140 0.000 0.807 20 S HN 0.611 nan 8.310 nan 0.000 0.499 21 N N 0.216 118.772 118.700 -0.239 0.000 3.344 21 N HA 0.523 5.262 4.740 -0.001 0.000 0.296 21 N C -2.020 173.527 175.510 0.061 0.000 1.571 21 N CA -0.626 52.422 53.050 -0.004 0.000 0.844 21 N CB 0.889 39.312 38.487 -0.107 0.000 1.718 21 N HN 0.410 nan 8.380 nan 0.000 0.589 22 F N 0.920 121.036 119.950 0.276 0.000 2.547 22 F HA 0.489 5.015 4.527 -0.001 0.000 0.316 22 F C -0.218 175.597 175.800 0.025 0.000 1.121 22 F CA -0.727 57.395 58.000 0.205 0.000 0.911 22 F CB 1.654 40.700 39.000 0.078 0.000 1.179 22 F HN 0.221 nan 8.300 nan 0.000 0.443 23 L N 5.245 126.318 121.223 -0.250 0.000 2.264 23 L HA 0.522 4.861 4.340 -0.001 0.000 0.289 23 L C -0.857 175.774 176.870 -0.399 0.000 1.044 23 L CA -0.114 54.224 54.840 -0.836 0.000 0.807 23 L CB 0.274 41.341 42.059 -1.653 0.000 1.192 23 L HN 0.458 nan 8.230 nan 0.000 0.425 24 N N 3.622 122.037 118.700 -0.475 0.000 2.370 24 N HA 0.473 5.212 4.740 -0.001 0.000 0.303 24 N C -1.499 173.819 175.510 -0.320 0.000 1.103 24 N CA -0.342 52.465 53.050 -0.407 0.000 0.848 24 N CB 1.994 40.004 38.487 -0.795 0.000 1.235 24 N HN 0.631 nan 8.380 nan 0.000 0.496 25 c N 3.043 121.631 118.600 -0.020 0.000 2.478 25 c HA 0.389 4.959 4.570 -0.001 0.000 0.334 25 c C -1.207 173.076 174.090 0.321 0.000 1.106 25 c CA -0.761 55.647 56.329 0.132 0.000 1.363 25 c CB -1.168 41.387 42.510 0.075 0.000 1.941 25 c HN 0.694 nan 8.230 nan 0.000 0.436 26 Y N 6.771 127.239 120.300 0.280 0.000 2.385 26 Y HA 0.577 5.127 4.550 -0.001 0.000 0.341 26 Y C -0.004 176.058 175.900 0.269 0.000 0.965 26 Y CA -0.493 57.800 58.100 0.321 0.000 1.180 26 Y CB 1.150 39.844 38.460 0.390 0.000 1.139 26 Y HN 0.672 nan 8.280 nan 0.000 0.502 27 V N 3.747 123.607 119.914 -0.091 0.000 2.435 27 V HA 0.925 5.045 4.120 -0.001 0.000 0.290 27 V C -0.398 175.656 176.094 -0.067 0.000 1.030 27 V CA -0.206 62.046 62.300 -0.080 0.000 0.881 27 V CB 0.799 32.563 31.823 -0.098 0.000 0.983 27 V HN 0.833 nan 8.190 nan 0.000 0.445 28 S N 1.763 117.494 115.700 0.051 0.000 2.656 28 S HA 0.822 5.292 4.470 -0.001 0.000 0.273 28 S C 0.675 175.429 174.600 0.257 0.000 1.168 28 S CA -0.017 58.272 58.200 0.148 0.000 0.817 28 S CB 1.123 64.269 63.200 -0.090 0.000 1.146 28 S HN 2.607 nan 8.310 nan 0.000 0.475 29 G N 0.365 109.264 108.800 0.165 0.000 2.187 29 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.261 29 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.261 29 G C -0.183 174.821 174.900 0.173 0.000 1.000 29 G CA 0.895 46.074 45.100 0.132 0.000 0.718 29 G HN 1.618 nan 8.290 nan 0.000 0.519 30 F N -1.303 118.699 119.950 0.087 0.000 2.450 30 F HA 0.922 5.448 4.527 -0.001 0.000 0.328 30 F C 0.138 176.115 175.800 0.295 0.000 1.068 30 F CA -1.929 56.094 58.000 0.038 0.000 1.007 30 F CB 1.433 40.289 39.000 -0.241 0.000 1.251 30 F HN 0.214 nan 8.300 nan 0.000 0.492 31 H N 0.607 119.947 119.070 0.449 0.000 3.139 31 H HA 0.268 4.823 4.556 -0.001 0.000 0.325 31 H C -3.085 172.540 175.328 0.495 0.000 1.146 31 H CA -1.330 54.991 56.048 0.455 0.000 1.351 31 H CB 2.756 32.643 29.762 0.208 0.000 2.005 31 H HN 0.499 nan 8.280 nan 0.000 0.517 32 P HA 0.023 nan 4.420 nan 0.000 0.282 32 P C 0.724 178.152 177.300 0.212 0.000 1.286 32 P CA 0.020 63.269 63.100 0.248 0.000 0.777 32 P CB 0.800 32.600 31.700 0.168 0.000 1.184 33 S N -2.275 113.297 115.700 -0.213 0.000 2.453 33 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 33 S C 0.450 175.063 174.600 0.022 0.000 1.005 33 S CA 0.450 58.418 58.200 -0.388 0.000 0.949 33 S CB -1.097 61.365 63.200 -1.230 0.000 0.774 33 S HN 0.337 nan 8.310 nan 0.000 0.510 34 D N 1.425 121.813 120.400 -0.019 0.000 2.472 34 D HA 0.478 5.117 4.640 -0.001 0.000 0.248 34 D C -0.607 175.704 176.300 0.019 0.000 1.174 34 D CA 0.683 54.666 54.000 -0.027 0.000 0.883 34 D CB 0.351 41.112 40.800 -0.065 0.000 1.149 34 D HN 0.430 nan 8.370 nan 0.000 0.488 35 I N 1.375 121.930 120.570 -0.024 0.000 2.775 35 I HA 0.180 4.349 4.170 -0.001 0.000 0.295 35 I C -1.388 174.649 176.117 -0.134 0.000 1.287 35 I CA -0.731 60.511 61.300 -0.097 0.000 1.029 35 I CB 1.868 39.667 38.000 -0.335 0.000 1.282 35 I HN 0.183 nan 8.210 nan 0.000 0.426 36 E N 6.893 127.001 120.200 -0.154 0.000 2.113 36 E HA 0.549 4.898 4.350 -0.001 0.000 0.273 36 E C -1.948 174.493 176.600 -0.265 0.000 0.924 36 E CA -0.543 55.759 56.400 -0.162 0.000 0.764 36 E CB 1.595 31.231 29.700 -0.107 0.000 1.104 36 E HN 0.415 nan 8.360 nan 0.000 0.406 37 V N 5.021 124.689 119.914 -0.409 0.000 2.483 37 V HA 0.369 4.488 4.120 -0.001 0.000 0.297 37 V C -0.620 175.204 176.094 -0.450 0.000 1.027 37 V CA -0.882 61.058 62.300 -0.599 0.000 0.855 37 V CB 1.811 32.835 31.823 -1.331 0.000 0.995 37 V HN 0.710 nan 8.190 nan 0.000 0.424 38 D N 3.756 124.000 120.400 -0.259 0.000 2.575 38 D HA 0.597 5.237 4.640 -0.001 0.000 0.236 38 D C -0.783 175.460 176.300 -0.095 0.000 1.075 38 D CA -0.335 53.582 54.000 -0.138 0.000 0.860 38 D CB 2.971 43.720 40.800 -0.084 0.000 1.475 38 D HN 0.314 nan 8.370 nan 0.000 0.474 39 L N 1.965 123.158 121.223 -0.050 0.000 2.295 39 L HA 0.476 4.815 4.340 -0.001 0.000 0.285 39 L C -0.320 176.554 176.870 0.006 0.000 1.035 39 L CA -0.648 54.175 54.840 -0.028 0.000 0.806 39 L CB 1.105 43.137 42.059 -0.045 0.000 1.214 39 L HN 0.122 nan 8.230 nan 0.000 0.426 40 L N 3.807 125.050 121.223 0.032 0.000 2.334 40 L HA 0.549 4.888 4.340 -0.001 0.000 0.276 40 L C -0.258 176.626 176.870 0.024 0.000 1.014 40 L CA -0.685 54.169 54.840 0.024 0.000 0.815 40 L CB 1.930 43.992 42.059 0.004 0.000 1.268 40 L HN 0.506 nan 8.230 nan 0.000 0.428 41 K N 3.155 123.513 120.400 -0.071 0.000 2.507 41 K HA 0.256 4.575 4.320 -0.001 0.000 0.253 41 K C -0.547 175.913 176.600 -0.234 0.000 0.969 41 K CA -0.436 55.664 56.287 -0.311 0.000 0.908 41 K CB 0.516 32.912 32.500 -0.173 0.000 1.127 41 K HN 0.653 nan 8.250 nan 0.000 0.437 42 N N 3.111 121.660 118.700 -0.252 0.000 2.735 42 N HA -0.208 4.532 4.740 -0.001 0.000 0.248 42 N C 0.545 176.010 175.510 -0.076 0.000 1.083 42 N CA 1.505 54.474 53.050 -0.136 0.000 0.703 42 N CB -1.243 37.173 38.487 -0.119 0.000 1.005 42 N HN 1.106 nan 8.380 nan 0.000 0.550 43 G N -0.651 108.113 108.800 -0.060 0.000 2.253 43 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.251 43 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.251 43 G C -0.154 174.728 174.900 -0.029 0.000 0.998 43 G CA 0.675 45.755 45.100 -0.033 0.000 0.621 43 G HN 0.657 nan 8.290 nan 0.000 0.524 44 E N 0.607 120.785 120.200 -0.037 0.000 2.231 44 E HA 0.518 4.867 4.350 -0.001 0.000 0.277 44 E C 0.518 177.108 176.600 -0.017 0.000 0.999 44 E CA -0.971 55.415 56.400 -0.024 0.000 0.827 44 E CB 0.563 30.249 29.700 -0.023 0.000 1.101 44 E HN 0.303 nan 8.360 nan 0.000 0.393 45 R N 4.601 125.094 120.500 -0.012 0.000 2.449 45 R HA 0.109 4.448 4.340 -0.001 0.000 0.296 45 R C -0.171 176.129 176.300 0.000 0.000 1.047 45 R CA -0.109 55.986 56.100 -0.009 0.000 1.018 45 R CB 0.238 30.531 30.300 -0.012 0.000 0.962 45 R HN 0.536 nan 8.270 nan 0.000 0.428 46 I N 4.809 125.384 120.570 0.009 0.000 2.496 46 I HA -0.050 4.119 4.170 -0.001 0.000 0.285 46 I C 1.215 177.337 176.117 0.008 0.000 1.080 46 I CA 0.177 61.488 61.300 0.017 0.000 1.404 46 I CB 1.378 39.395 38.000 0.030 0.000 1.403 46 I HN 0.735 nan 8.210 nan 0.000 0.539 47 E N 4.245 124.449 120.200 0.007 0.000 2.046 47 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 47 E C 0.896 177.494 176.600 -0.004 0.000 0.982 47 E CA 0.870 57.271 56.400 0.002 0.000 0.800 47 E CB 0.095 29.796 29.700 0.002 0.000 0.756 47 E HN 0.395 nan 8.360 nan 0.000 0.449 48 K N 1.982 122.376 120.400 -0.010 0.000 2.187 48 K HA 0.155 4.474 4.320 -0.001 0.000 0.242 48 K C -1.410 175.160 176.600 -0.050 0.000 1.179 48 K CA -0.101 56.170 56.287 -0.026 0.000 1.097 48 K CB 0.169 32.656 32.500 -0.021 0.000 1.634 48 K HN -0.136 nan 8.250 nan 0.000 0.335 49 V N 3.706 123.589 119.914 -0.051 0.000 2.409 49 V HA 0.253 4.372 4.120 -0.001 0.000 0.291 49 V C -0.425 175.569 176.094 -0.167 0.000 1.020 49 V CA -0.848 61.405 62.300 -0.079 0.000 0.848 49 V CB 1.490 33.332 31.823 0.032 0.000 0.990 49 V HN 0.645 nan 8.190 nan 0.000 0.430 50 E N 3.171 123.102 120.200 -0.448 0.000 2.239 50 E HA 0.781 5.130 4.350 -0.001 0.000 0.261 50 E C -0.989 175.149 176.600 -0.770 0.000 1.016 50 E CA -0.754 55.262 56.400 -0.640 0.000 0.882 50 E CB 1.534 30.810 29.700 -0.706 0.000 1.190 50 E HN 0.977 nan 8.360 nan 0.000 0.415 51 H N -2.577 116.192 119.070 -0.502 0.000 3.046 51 H HA 0.444 4.999 4.556 -0.001 0.000 0.363 51 H C -0.883 174.387 175.328 -0.097 0.000 1.203 51 H CA -1.159 54.618 56.048 -0.453 0.000 1.169 51 H CB 0.454 29.520 29.762 -1.159 0.000 1.851 51 H HN 0.446 nan 8.280 nan 0.000 0.546 52 S N 0.904 116.751 115.700 0.245 0.000 2.587 52 S HA 0.062 4.532 4.470 -0.001 0.000 0.260 52 S C -0.224 174.505 174.600 0.215 0.000 1.353 52 S CA -0.452 57.878 58.200 0.216 0.000 0.995 52 S CB 0.293 63.629 63.200 0.227 0.000 0.912 52 S HN 0.673 nan 8.310 nan 0.000 0.568 53 D N 0.916 121.398 120.400 0.136 0.000 2.351 53 D HA 0.197 4.836 4.640 -0.001 0.000 0.251 53 D C 0.137 176.471 176.300 0.056 0.000 1.137 53 D CA -0.351 53.709 54.000 0.100 0.000 0.879 53 D CB 0.577 41.412 40.800 0.059 0.000 1.181 53 D HN 0.511 nan 8.370 nan 0.000 0.448 54 L N 2.312 123.556 121.223 0.035 0.000 2.601 54 L HA 0.038 4.377 4.340 -0.001 0.000 0.277 54 L C 0.186 177.047 176.870 -0.016 0.000 1.219 54 L CA 1.093 55.929 54.840 -0.006 0.000 0.915 54 L CB 0.131 42.166 42.059 -0.039 0.000 1.160 54 L HN 0.297 nan 8.230 nan 0.000 0.494 55 S N 3.740 119.341 115.700 -0.164 0.000 2.705 55 S HA 0.876 5.345 4.470 -0.001 0.000 0.280 55 S C -1.078 173.245 174.600 -0.463 0.000 1.174 55 S CA -0.461 57.512 58.200 -0.378 0.000 0.823 55 S CB 0.861 63.722 63.200 -0.565 0.000 1.162 55 S HN 0.554 nan 8.310 nan 0.000 0.487 56 F N -0.640 119.064 119.950 -0.411 0.000 2.692 56 F HA 0.856 5.383 4.527 -0.001 0.000 0.320 56 F C -0.117 175.708 175.800 0.041 0.000 1.123 56 F CA -0.977 56.857 58.000 -0.277 0.000 0.961 56 F CB 0.835 39.614 39.000 -0.368 0.000 1.383 56 F HN 0.406 nan 8.300 nan 0.000 0.483 57 S N -0.023 115.860 115.700 0.305 0.000 2.738 57 S HA 0.324 4.793 4.470 -0.001 0.000 0.284 57 S C 0.837 175.431 174.600 -0.009 0.000 1.146 57 S CA -0.880 57.420 58.200 0.168 0.000 0.997 57 S CB 1.442 64.729 63.200 0.146 0.000 1.081 57 S HN 0.683 nan 8.310 nan 0.000 0.553 58 K N 1.312 121.650 120.400 -0.102 0.000 2.127 58 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 58 K C 1.150 177.504 176.600 -0.410 0.000 1.047 58 K CA 1.750 57.889 56.287 -0.247 0.000 0.927 58 K CB -0.194 32.211 32.500 -0.159 0.000 0.716 58 K HN 0.646 nan 8.250 nan 0.000 0.450 59 D N -1.427 118.836 120.400 -0.228 0.000 2.319 59 D HA -0.124 4.515 4.640 -0.001 0.000 0.230 59 D C -0.201 176.067 176.300 -0.054 0.000 1.094 59 D CA 0.024 53.925 54.000 -0.166 0.000 0.856 59 D CB -0.388 40.397 40.800 -0.025 0.000 0.915 59 D HN 0.436 nan 8.370 nan 0.000 0.517 60 W N 0.160 121.437 121.300 -0.038 0.000 1.446 60 W HA -0.299 4.360 4.660 -0.001 0.000 0.238 60 W C 0.630 176.934 176.519 -0.359 0.000 0.976 60 W CA 0.558 57.751 57.345 -0.254 0.000 0.404 60 W CB -2.333 26.935 29.460 -0.320 0.000 1.980 60 W HN 0.213 nan 8.180 nan 0.000 1.274 61 S N 1.154 116.859 115.700 0.008 0.000 2.562 61 S HA 0.458 4.927 4.470 -0.001 0.000 0.281 61 S C -0.091 174.381 174.600 -0.213 0.000 1.333 61 S CA -0.503 57.658 58.200 -0.065 0.000 1.052 61 S CB 0.587 63.810 63.200 0.039 0.000 0.884 61 S HN 0.072 nan 8.310 nan 0.000 0.506 62 F N 1.926 121.677 119.950 -0.332 0.000 2.378 62 F HA 0.532 5.058 4.527 -0.001 0.000 0.319 62 F C 0.291 175.808 175.800 -0.472 0.000 1.155 62 F CA -0.438 57.227 58.000 -0.558 0.000 1.157 62 F CB 0.606 38.977 39.000 -1.048 0.000 1.252 62 F HN 0.765 nan 8.300 nan 0.000 0.550 63 Y N -0.291 120.024 120.300 0.025 0.000 2.482 63 Y HA 0.781 5.330 4.550 -0.001 0.000 0.334 63 Y C -2.164 173.861 175.900 0.209 0.000 1.091 63 Y CA -1.972 56.184 58.100 0.094 0.000 1.027 63 Y CB 0.682 39.178 38.460 0.059 0.000 1.306 63 Y HN 0.483 nan 8.280 nan 0.000 0.446 64 L N 4.167 125.650 121.223 0.433 0.000 2.434 64 L HA 0.611 4.951 4.340 -0.001 0.000 0.260 64 L C -1.589 175.544 176.870 0.437 0.000 0.983 64 L CA -1.114 53.952 54.840 0.377 0.000 0.820 64 L CB 2.597 44.842 42.059 0.310 0.000 1.361 64 L HN 0.755 nan 8.230 nan 0.000 0.410 65 L N 2.010 123.479 121.223 0.409 0.000 2.298 65 L HA 0.538 4.878 4.340 -0.001 0.000 0.284 65 L C -1.412 175.670 176.870 0.353 0.000 1.013 65 L CA 0.053 55.175 54.840 0.471 0.000 0.824 65 L CB 0.766 43.073 42.059 0.414 0.000 1.221 65 L HN 0.278 nan 8.230 nan 0.000 0.418 66 Y N 5.569 126.052 120.300 0.304 0.000 2.342 66 Y HA 0.617 5.166 4.550 -0.001 0.000 0.334 66 Y C -0.577 175.445 175.900 0.203 0.000 1.067 66 Y CA -0.076 58.138 58.100 0.191 0.000 1.128 66 Y CB 1.352 39.859 38.460 0.078 0.000 1.200 66 Y HN 0.597 nan 8.280 nan 0.000 0.464 67 Y N -0.774 119.605 120.300 0.131 0.000 2.592 67 Y HA 0.733 5.282 4.550 -0.001 0.000 0.334 67 Y C -1.050 174.914 175.900 0.107 0.000 1.136 67 Y CA -1.293 56.853 58.100 0.077 0.000 1.042 67 Y CB 1.646 40.151 38.460 0.074 0.000 1.325 67 Y HN 0.514 nan 8.280 nan 0.000 0.457 68 T N 1.074 115.728 114.554 0.168 0.000 2.894 68 T HA 0.389 4.739 4.350 -0.001 0.000 0.309 68 T C -1.631 173.063 174.700 -0.009 0.000 1.208 68 T CA -0.823 61.309 62.100 0.053 0.000 1.016 68 T CB 1.371 70.201 68.868 -0.063 0.000 1.192 68 T HN 0.787 nan 8.240 nan 0.000 0.491 69 E N 2.955 123.036 120.200 -0.197 0.000 2.331 69 E HA 0.573 4.923 4.350 -0.001 0.000 0.272 69 E C -0.699 175.833 176.600 -0.113 0.000 1.036 69 E CA -0.572 55.501 56.400 -0.544 0.000 0.864 69 E CB 0.825 30.172 29.700 -0.588 0.000 1.035 69 E HN 0.479 nan 8.360 nan 0.000 0.408 70 F N -1.622 118.086 119.950 -0.403 0.000 2.773 70 F HA 0.458 4.985 4.527 -0.001 0.000 0.314 70 F C -1.514 174.153 175.800 -0.222 0.000 1.160 70 F CA -1.323 56.512 58.000 -0.275 0.000 0.920 70 F CB 1.240 40.023 39.000 -0.361 0.000 1.323 70 F HN 0.126 nan 8.300 nan 0.000 0.457 71 T N 3.904 118.154 114.554 -0.507 0.000 2.912 71 T HA 0.421 4.770 4.350 -0.001 0.000 0.326 71 T C -2.884 171.530 174.700 -0.476 0.000 1.080 71 T CA -1.135 60.652 62.100 -0.522 0.000 1.000 71 T CB 0.995 69.739 68.868 -0.208 0.000 1.008 71 T HN 0.474 nan 8.240 nan 0.000 0.473 72 P HA 0.140 nan 4.420 nan 0.000 0.263 72 P C -0.233 177.102 177.300 0.058 0.000 1.195 72 P CA 0.069 63.083 63.100 -0.143 0.000 0.762 72 P CB 0.718 32.425 31.700 0.012 0.000 0.799 73 T N 1.101 115.774 114.554 0.198 0.000 2.950 73 T HA 0.146 4.496 4.350 -0.001 0.000 0.288 73 T C 1.342 176.143 174.700 0.168 0.000 1.035 73 T CA -0.517 61.667 62.100 0.141 0.000 1.028 73 T CB 1.130 70.076 68.868 0.129 0.000 1.109 73 T HN 0.496 nan 8.240 nan 0.000 0.514 74 E N 1.536 121.800 120.200 0.106 0.000 2.274 74 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 74 E C 1.694 178.347 176.600 0.089 0.000 0.996 74 E CA 1.062 57.516 56.400 0.090 0.000 0.840 74 E CB 0.104 29.837 29.700 0.054 0.000 0.772 74 E HN 0.524 nan 8.360 nan 0.000 0.491 75 K N 0.474 120.927 120.400 0.088 0.000 2.284 75 K HA 0.013 4.332 4.320 -0.001 0.000 0.198 75 K C -0.173 176.472 176.600 0.075 0.000 1.048 75 K CA 0.164 56.492 56.287 0.067 0.000 0.987 75 K CB 0.362 32.889 32.500 0.045 0.000 0.800 75 K HN 0.047 nan 8.250 nan 0.000 0.486 76 D N 2.441 122.914 120.400 0.121 0.000 2.389 76 D HA 0.048 4.688 4.640 -0.001 0.000 0.247 76 D C -0.567 175.808 176.300 0.126 0.000 1.128 76 D CA 0.470 54.514 54.000 0.074 0.000 0.884 76 D CB 1.292 42.159 40.800 0.112 0.000 1.194 76 D HN 0.206 nan 8.370 nan 0.000 0.441 77 E N 1.326 121.493 120.200 -0.055 0.000 2.195 77 E HA 0.414 4.764 4.350 -0.001 0.000 0.271 77 E C -0.848 175.666 176.600 -0.142 0.000 0.923 77 E CA -0.685 55.751 56.400 0.059 0.000 0.790 77 E CB 1.610 31.334 29.700 0.040 0.000 1.155 77 E HN 0.352 nan 8.360 nan 0.000 0.402 78 Y N 0.132 120.591 120.300 0.266 0.000 2.570 78 Y HA 0.727 5.277 4.550 -0.001 0.000 0.345 78 Y C -0.003 175.994 175.900 0.163 0.000 1.014 78 Y CA -0.711 57.485 58.100 0.159 0.000 1.063 78 Y CB 2.361 40.853 38.460 0.054 0.000 1.272 78 Y HN 0.641 nan 8.280 nan 0.000 0.477 79 A N 0.120 123.077 122.820 0.228 0.000 2.564 79 A HA 0.673 4.993 4.320 -0.001 0.000 0.291 79 A C -2.024 175.609 177.584 0.081 0.000 1.102 79 A CA -0.728 51.403 52.037 0.156 0.000 0.660 79 A CB 1.140 20.203 19.000 0.105 0.000 1.283 79 A HN 0.845 nan 8.150 nan 0.000 0.430 80 c N 0.775 119.410 118.600 0.058 0.000 2.364 80 c HA 0.792 5.361 4.570 -0.001 0.000 0.324 80 c C -0.137 173.943 174.090 -0.016 0.000 1.234 80 c CA -0.460 55.873 56.329 0.006 0.000 1.417 80 c CB 0.139 42.656 42.510 0.011 0.000 2.101 80 c HN 0.879 nan 8.230 nan 0.000 0.466 81 R N 5.027 125.498 120.500 -0.048 0.000 2.255 81 R HA 0.763 5.102 4.340 -0.001 0.000 0.326 81 R C -1.414 174.824 176.300 -0.103 0.000 0.986 81 R CA -0.252 55.815 56.100 -0.056 0.000 0.847 81 R CB 1.154 31.427 30.300 -0.046 0.000 1.111 81 R HN 0.664 nan 8.270 nan 0.000 0.452 82 V N 4.066 123.921 119.914 -0.098 0.000 2.680 82 V HA 0.445 4.565 4.120 -0.001 0.000 0.309 82 V C -0.527 175.508 176.094 -0.099 0.000 1.052 82 V CA -0.913 61.303 62.300 -0.140 0.000 0.908 82 V CB 2.033 33.761 31.823 -0.159 0.000 1.001 82 V HN 0.885 nan 8.190 nan 0.000 0.431 83 N N 1.359 119.997 118.700 -0.104 0.000 2.260 83 N HA 0.557 5.296 4.740 -0.001 0.000 0.293 83 N C -1.662 173.844 175.510 -0.006 0.000 1.058 83 N CA -0.560 52.461 53.050 -0.048 0.000 0.824 83 N CB 1.495 39.951 38.487 -0.051 0.000 1.551 83 N HN 0.925 nan 8.380 nan 0.000 0.475 84 H N 1.510 120.520 119.070 -0.099 0.000 3.014 84 H HA 0.107 4.662 4.556 -0.001 0.000 0.337 84 H C 0.622 175.933 175.328 -0.029 0.000 1.320 84 H CA -0.477 55.520 56.048 -0.084 0.000 1.128 84 H CB 1.423 31.112 29.762 -0.121 0.000 1.862 84 H HN 0.345 nan 8.280 nan 0.000 0.536 85 V N 1.050 120.685 119.914 -0.465 0.000 2.828 85 V HA -0.158 3.961 4.120 -0.001 0.000 0.260 85 V C 1.617 177.715 176.094 0.007 0.000 1.101 85 V CA 2.398 64.570 62.300 -0.213 0.000 1.123 85 V CB -1.533 30.134 31.823 -0.261 0.000 0.704 85 V HN 0.764 nan 8.190 nan 0.000 0.493 86 T N -1.936 112.764 114.554 0.245 0.000 3.144 86 T HA 0.406 4.756 4.350 -0.001 0.000 0.249 86 T C 0.274 175.056 174.700 0.137 0.000 1.089 86 T CA -0.084 62.148 62.100 0.220 0.000 0.989 86 T CB -0.587 68.454 68.868 0.289 0.000 0.992 86 T HN 0.481 nan 8.240 nan 0.000 0.540 87 L N 1.830 123.119 121.223 0.109 0.000 2.356 87 L HA 0.434 4.773 4.340 -0.001 0.000 0.277 87 L C 1.424 178.313 176.870 0.031 0.000 0.996 87 L CA -0.852 54.023 54.840 0.059 0.000 0.822 87 L CB 2.069 44.157 42.059 0.049 0.000 1.256 87 L HN 0.129 nan 8.230 nan 0.000 0.413 88 S N 1.753 117.466 115.700 0.023 0.000 2.382 88 S HA -0.123 4.347 4.470 -0.001 0.000 0.228 88 S C 0.496 175.099 174.600 0.005 0.000 1.027 88 S CA 0.565 58.772 58.200 0.012 0.000 0.991 88 S CB -0.244 62.963 63.200 0.012 0.000 0.823 88 S HN 0.753 nan 8.310 nan 0.000 0.469 89 Q N 0.155 119.958 119.800 0.005 0.000 2.456 89 Q HA 0.679 5.019 4.340 -0.001 0.000 0.283 89 Q C -3.451 172.547 176.000 -0.004 0.000 1.084 89 Q CA -2.766 53.036 55.803 -0.001 0.000 0.801 89 Q CB 0.749 29.487 28.738 -0.001 0.000 1.434 89 Q HN -0.081 nan 8.270 nan 0.000 0.419 90 P HA -0.039 nan 4.420 nan 0.000 0.264 90 P C -1.240 176.051 177.300 -0.015 0.000 1.179 90 P CA 0.058 63.146 63.100 -0.020 0.000 0.763 90 P CB 0.378 32.063 31.700 -0.024 0.000 0.806 91 K N 3.841 124.228 120.400 -0.021 0.000 2.240 91 K HA 0.447 4.766 4.320 -0.001 0.000 0.271 91 K C -1.076 175.516 176.600 -0.014 0.000 1.018 91 K CA -0.158 56.121 56.287 -0.013 0.000 0.874 91 K CB 0.022 32.513 32.500 -0.015 0.000 1.098 91 K HN 0.315 nan 8.250 nan 0.000 0.458 92 I N 5.066 125.636 120.570 0.001 0.000 2.362 92 I HA 0.322 4.492 4.170 -0.001 0.000 0.289 92 I C -0.862 175.273 176.117 0.030 0.000 0.994 92 I CA -1.277 60.029 61.300 0.010 0.000 1.158 92 I CB 1.888 39.895 38.000 0.010 0.000 1.315 92 I HN 0.245 nan 8.210 nan 0.000 0.451 93 V N 6.705 126.646 119.914 0.045 0.000 2.448 93 V HA 0.327 4.447 4.120 -0.001 0.000 0.295 93 V C 0.105 176.265 176.094 0.108 0.000 1.025 93 V CA -0.938 61.405 62.300 0.073 0.000 0.859 93 V CB 1.680 33.553 31.823 0.083 0.000 0.988 93 V HN 0.637 nan 8.190 nan 0.000 0.431 94 K N 3.038 123.507 120.400 0.115 0.000 2.185 94 K HA 0.221 4.541 4.320 -0.001 0.000 0.271 94 K C -0.604 176.138 176.600 0.237 0.000 1.013 94 K CA -0.442 55.939 56.287 0.158 0.000 0.943 94 K CB 1.163 33.729 32.500 0.109 0.000 0.998 94 K HN 0.667 nan 8.250 nan 0.000 0.468 95 W N 3.365 124.726 121.300 0.102 0.000 2.238 95 W HA 0.099 4.758 4.660 -0.002 0.000 0.321 95 W C -0.619 175.972 176.519 0.119 0.000 1.293 95 W CA -0.111 57.304 57.345 0.118 0.000 1.204 95 W CB 0.544 30.085 29.460 0.136 0.000 1.167 95 W HN 0.432 nan 8.180 nan 0.000 0.553 96 D N 4.908 125.092 120.400 -0.360 0.000 2.620 96 D HA 0.236 4.875 4.640 -0.001 0.000 0.252 96 D C 0.879 176.798 176.300 -0.634 0.000 1.207 96 D CA -0.482 53.260 54.000 -0.429 0.000 0.884 96 D CB 1.232 41.947 40.800 -0.142 0.000 1.262 96 D HN 0.578 nan 8.370 nan 0.000 0.552 97 R N 1.853 121.863 120.500 -0.817 0.000 2.371 97 R HA -0.079 4.260 4.340 -0.001 0.000 0.226 97 R C -0.019 176.179 176.300 -0.171 0.000 1.132 97 R CA 0.859 56.640 56.100 -0.531 0.000 1.027 97 R CB 0.213 30.273 30.300 -0.400 0.000 0.848 97 R HN 0.422 nan 8.270 nan 0.000 0.479 98 D N -0.443 119.870 120.400 -0.145 0.000 2.501 98 D HA 0.215 4.854 4.640 -0.001 0.000 0.226 98 D C 0.319 176.612 176.300 -0.012 0.000 1.198 98 D CA 0.293 54.262 54.000 -0.051 0.000 0.830 98 D CB 0.559 41.327 40.800 -0.053 0.000 1.014 98 D HN 0.122 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.610 119.600 0.017 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.333 55.300 0.054 0.000 0.988 99 M CB 0.000 32.630 32.600 0.051 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411