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 2op5_1_B DATA FIRST_RESID 8 DATA SEQUENCE AFLNSLFXDF TSENELELFL KSLDEVWSED LYSRLSAAGL IRHVISKVWN DATA SEQUENCE XEQHRISXVF EYDSKEGYQK CQEIIDKEFG ITLKEKLKKF VFKIHNNRGV DATA SEQUENCE VVSEFIRS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.377 177.584 -0.345 0.000 1.274 8 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 8 A CB 0.000 19.148 19.000 0.246 0.000 0.831 9 F N -0.609 119.415 119.950 0.125 0.000 2.599 9 F HA 0.797 5.323 4.527 -0.002 0.000 0.311 9 F C -0.559 175.363 175.800 0.202 0.000 1.076 9 F CA -0.830 57.242 58.000 0.119 0.000 0.937 9 F CB 2.328 41.380 39.000 0.086 0.000 1.282 9 F HN 0.269 nan 8.300 nan 0.000 0.460 10 L N 2.581 123.976 121.223 0.286 0.000 2.543 10 L HA 0.494 4.833 4.340 -0.002 0.000 0.265 10 L C -1.768 175.224 176.870 0.203 0.000 0.945 10 L CA -0.519 54.466 54.840 0.241 0.000 0.869 10 L CB 1.682 43.806 42.059 0.110 0.000 1.294 10 L HN 0.616 nan 8.230 nan 0.000 0.405 11 N N 2.202 121.088 118.700 0.311 0.000 2.469 11 N HA 0.372 5.111 4.740 -0.002 0.000 0.253 11 N C -1.139 174.507 175.510 0.226 0.000 0.970 11 N CA -0.363 52.834 53.050 0.245 0.000 0.940 11 N CB 1.421 40.078 38.487 0.284 0.000 1.128 11 N HN 0.526 nan 8.380 nan 0.000 0.503 12 S N 3.832 119.577 115.700 0.075 0.000 2.543 12 S HA 0.354 4.823 4.470 -0.002 0.000 0.299 12 S C 0.140 174.570 174.600 -0.284 0.000 1.125 12 S CA -0.907 57.242 58.200 -0.086 0.000 1.098 12 S CB 0.275 63.439 63.200 -0.060 0.000 1.063 12 S HN 0.583 nan 8.310 nan 0.000 0.493 13 L N 3.113 124.168 121.223 -0.280 0.000 2.344 13 L HA 0.821 5.160 4.340 -0.002 0.000 0.272 13 L C -1.465 175.044 176.870 -0.601 0.000 1.035 13 L CA -0.814 53.873 54.840 -0.253 0.000 0.807 13 L CB 1.009 43.133 42.059 0.109 0.000 1.237 13 L HN 0.522 nan 8.230 nan 0.000 0.442 17 F N 0.239 120.298 119.950 0.182 0.000 2.411 17 F HA 0.349 4.875 4.527 -0.003 0.000 0.324 17 F C 2.279 178.203 175.800 0.206 0.000 1.086 17 F CA -0.553 57.565 58.000 0.197 0.000 1.028 17 F CB 1.177 40.264 39.000 0.145 0.000 1.284 17 F HN 0.283 nan 8.300 nan 0.000 0.501 18 T N -3.177 111.597 114.554 0.368 0.000 3.081 18 T HA 0.169 4.518 4.350 -0.002 0.000 0.255 18 T C 0.250 175.036 174.700 0.142 0.000 1.113 18 T CA 0.601 62.843 62.100 0.238 0.000 1.082 18 T CB -0.396 68.571 68.868 0.165 0.000 0.939 18 T HN 0.521 nan 8.240 nan 0.000 0.506 19 S N -0.791 114.921 115.700 0.021 0.000 2.565 19 S HA 0.533 5.001 4.470 -0.002 0.000 0.269 19 S C 0.205 174.522 174.600 -0.472 0.000 1.153 19 S CA -0.737 57.260 58.200 -0.339 0.000 0.835 19 S CB 2.007 65.137 63.200 -0.116 0.000 1.122 19 S HN -0.033 nan 8.310 nan 0.000 0.462 20 E N 1.308 121.121 120.200 -0.645 0.000 2.107 20 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 20 E C 1.397 177.908 176.600 -0.148 0.000 0.982 20 E CA 1.620 57.840 56.400 -0.300 0.000 0.809 20 E CB -0.244 29.379 29.700 -0.128 0.000 0.756 20 E HN 0.607 nan 8.360 nan 0.000 0.459 21 N N 0.698 119.330 118.700 -0.113 0.000 2.166 21 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 21 N C 1.520 177.018 175.510 -0.021 0.000 1.019 21 N CA 1.111 54.133 53.050 -0.047 0.000 0.856 21 N CB -0.171 38.302 38.487 -0.025 0.000 0.993 21 N HN 0.340 nan 8.380 nan 0.000 0.426 22 E N 0.708 120.899 120.200 -0.014 0.000 2.051 22 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 22 E C 2.056 178.499 176.600 -0.261 0.000 0.991 22 E CA 0.557 57.008 56.400 0.085 0.000 0.799 22 E CB -0.191 29.670 29.700 0.268 0.000 0.748 22 E HN 0.257 nan 8.360 nan 0.000 0.449 23 L N 1.346 122.206 121.223 -0.605 0.000 2.012 23 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 23 L C 2.306 178.974 176.870 -0.338 0.000 1.073 23 L CA 1.517 55.824 54.840 -0.889 0.000 0.748 23 L CB -0.079 41.730 42.059 -0.417 0.000 0.891 23 L HN 0.047 nan 8.230 nan 0.000 0.431 24 E N -0.122 119.990 120.200 -0.147 0.000 2.077 24 E HA -0.242 4.106 4.350 -0.002 0.000 0.193 24 E C 2.122 178.730 176.600 0.014 0.000 0.989 24 E CA 1.395 57.769 56.400 -0.044 0.000 0.800 24 E CB -0.497 29.190 29.700 -0.022 0.000 0.746 24 E HN 0.428 nan 8.360 nan 0.000 0.452 25 L N 0.482 121.752 121.223 0.077 0.000 2.012 25 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 25 L C 2.263 179.266 176.870 0.222 0.000 1.073 25 L CA 1.511 56.461 54.840 0.184 0.000 0.748 25 L CB -0.795 41.429 42.059 0.275 0.000 0.891 25 L HN 0.032 nan 8.230 nan 0.000 0.431 26 F N -0.372 119.571 119.950 -0.012 0.000 2.069 26 F HA -0.261 4.264 4.527 -0.002 0.000 0.298 26 F C 2.164 177.865 175.800 -0.165 0.000 1.113 26 F CA 1.983 59.771 58.000 -0.354 0.000 1.214 26 F CB -0.271 38.244 39.000 -0.808 0.000 0.978 26 F HN 0.044 nan 8.300 nan 0.000 0.474 27 L N 0.054 121.306 121.223 0.048 0.000 2.079 27 L HA -0.245 4.093 4.340 -0.002 0.000 0.210 27 L C 2.122 178.967 176.870 -0.041 0.000 1.081 27 L CA 1.603 56.451 54.840 0.013 0.000 0.752 27 L CB -0.690 41.387 42.059 0.030 0.000 0.896 27 L HN 0.104 nan 8.230 nan 0.000 0.433 28 K N -0.716 119.672 120.400 -0.020 0.000 2.525 28 K HA 0.024 4.343 4.320 -0.002 0.000 0.192 28 K C 1.240 177.828 176.600 -0.020 0.000 1.029 28 K CA 0.335 56.616 56.287 -0.010 0.000 1.029 28 K CB 0.174 32.681 32.500 0.013 0.000 0.814 28 K HN 0.122 nan 8.250 nan 0.000 0.503 29 S N 0.516 116.172 115.700 -0.074 0.000 2.650 29 S HA 0.209 4.678 4.470 -0.002 0.000 0.240 29 S C 1.248 175.750 174.600 -0.164 0.000 1.007 29 S CA -0.339 57.812 58.200 -0.081 0.000 0.984 29 S CB 0.265 63.455 63.200 -0.017 0.000 0.910 29 S HN 0.165 nan 8.310 nan 0.000 0.509 30 L N 2.122 123.246 121.223 -0.164 0.000 2.042 30 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 30 L C 2.650 179.561 176.870 0.069 0.000 1.076 30 L CA 1.951 56.740 54.840 -0.084 0.000 0.749 30 L CB -0.823 41.235 42.059 -0.001 0.000 0.893 30 L HN 0.543 nan 8.230 nan 0.000 0.432 31 D N -1.574 118.865 120.400 0.065 0.000 2.309 31 D HA -0.188 4.450 4.640 -0.002 0.000 0.212 31 D C 1.538 177.886 176.300 0.080 0.000 0.968 31 D CA 1.189 55.252 54.000 0.105 0.000 0.882 31 D CB -0.338 40.509 40.800 0.077 0.000 0.918 31 D HN 0.623 nan 8.370 nan 0.000 0.503 32 E N -0.559 119.662 120.200 0.035 0.000 2.250 32 E HA 0.052 4.401 4.350 -0.002 0.000 0.192 32 E C 2.226 178.832 176.600 0.009 0.000 0.986 32 E CA 0.498 56.912 56.400 0.023 0.000 0.849 32 E CB 0.541 30.253 29.700 0.021 0.000 0.797 32 E HN 0.436 nan 8.360 nan 0.000 0.482 33 V N -0.421 119.480 119.914 -0.021 0.000 2.581 33 V HA -0.027 4.091 4.120 -0.002 0.000 0.240 33 V C 0.295 176.276 176.094 -0.189 0.000 1.054 33 V CA 0.653 62.906 62.300 -0.078 0.000 1.076 33 V CB -0.040 31.651 31.823 -0.219 0.000 0.748 33 V HN 0.273 nan 8.190 nan 0.000 0.474 34 W N 1.997 123.342 121.300 0.074 0.000 2.024 34 W HA 0.540 5.199 4.660 -0.002 0.000 0.318 34 W C 0.815 177.354 176.519 0.034 0.000 0.817 34 W CA -0.292 57.059 57.345 0.011 0.000 1.745 34 W CB 0.463 29.978 29.460 0.091 0.000 1.940 34 W HN 0.116 nan 8.180 nan 0.000 0.346 35 S N -0.950 114.812 115.700 0.103 0.000 2.624 35 S HA 0.425 4.894 4.470 -0.002 0.000 0.263 35 S C 1.398 176.134 174.600 0.226 0.000 1.287 35 S CA 0.125 58.409 58.200 0.139 0.000 0.990 35 S CB 1.315 64.544 63.200 0.048 0.000 0.950 35 S HN 0.510 nan 8.310 nan 0.000 0.561 36 E N 0.376 120.708 120.200 0.220 0.000 2.110 36 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 36 E C 1.643 178.353 176.600 0.183 0.000 0.988 36 E CA 1.569 58.113 56.400 0.240 0.000 0.804 36 E CB -1.162 28.624 29.700 0.144 0.000 0.745 36 E HN 0.822 nan 8.360 nan 0.000 0.458 37 D N -0.169 120.292 120.400 0.101 0.000 2.097 37 D HA -0.122 4.517 4.640 -0.002 0.000 0.195 37 D C 2.105 178.429 176.300 0.041 0.000 0.989 37 D CA 1.481 55.514 54.000 0.056 0.000 0.827 37 D CB -0.159 40.651 40.800 0.017 0.000 0.966 37 D HN 0.350 nan 8.370 nan 0.000 0.456 38 L N 0.170 121.391 121.223 -0.003 0.000 2.017 38 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 38 L C 2.202 179.083 176.870 0.018 0.000 1.073 38 L CA 1.601 56.395 54.840 -0.076 0.000 0.745 38 L CB -0.997 40.929 42.059 -0.221 0.000 0.894 38 L HN 0.050 nan 8.230 nan 0.000 0.432 39 Y N -0.194 120.198 120.300 0.153 0.000 2.274 39 Y HA -0.130 4.418 4.550 -0.002 0.000 0.290 39 Y C 2.831 178.794 175.900 0.106 0.000 1.145 39 Y CA 1.315 59.515 58.100 0.166 0.000 1.203 39 Y CB -1.084 37.477 38.460 0.169 0.000 0.984 39 Y HN 0.423 nan 8.280 nan 0.000 0.533 40 S N 0.402 116.238 115.700 0.225 0.000 2.368 40 S HA -0.204 4.264 4.470 -0.002 0.000 0.225 40 S C 2.125 176.788 174.600 0.105 0.000 1.030 40 S CA 1.530 59.812 58.200 0.137 0.000 0.999 40 S CB -0.433 62.823 63.200 0.093 0.000 0.844 40 S HN 0.395 nan 8.310 nan 0.000 0.459 41 R N 0.105 120.654 120.500 0.081 0.000 2.075 41 R HA 0.111 4.449 4.340 -0.002 0.000 0.232 41 R C 2.160 178.502 176.300 0.069 0.000 1.126 41 R CA 1.214 57.342 56.100 0.048 0.000 0.963 41 R CB -0.489 29.813 30.300 0.003 0.000 0.858 41 R HN 0.459 nan 8.270 nan 0.000 0.435 42 L N -0.047 121.242 121.223 0.110 0.000 2.093 42 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 42 L C 2.666 179.645 176.870 0.182 0.000 1.085 42 L CA 0.953 55.887 54.840 0.157 0.000 0.755 42 L CB -0.479 41.716 42.059 0.227 0.000 0.904 42 L HN 0.207 nan 8.230 nan 0.000 0.435 43 S N 0.230 116.042 115.700 0.187 0.000 2.351 43 S HA -0.237 4.232 4.470 -0.002 0.000 0.220 43 S C 2.140 176.807 174.600 0.112 0.000 1.035 43 S CA 1.499 59.791 58.200 0.153 0.000 1.031 43 S CB -0.181 63.100 63.200 0.136 0.000 0.928 43 S HN 0.431 nan 8.310 nan 0.000 0.433 44 A N 0.603 123.477 122.820 0.090 0.000 2.070 44 A HA 0.288 4.607 4.320 -0.002 0.000 0.220 44 A C 2.142 179.762 177.584 0.060 0.000 1.159 44 A CA 1.652 53.728 52.037 0.064 0.000 0.656 44 A CB -0.858 18.171 19.000 0.048 0.000 0.800 44 A HN 0.792 nan 8.150 nan 0.000 0.453 45 A N -2.381 120.482 122.820 0.071 0.000 2.275 45 A HA 0.463 4.782 4.320 -0.002 0.000 0.212 45 A C 1.533 179.170 177.584 0.088 0.000 1.201 45 A CA 1.196 53.267 52.037 0.056 0.000 0.843 45 A CB -0.318 18.702 19.000 0.033 0.000 0.873 45 A HN 1.610 nan 8.150 nan 0.000 0.492 46 G N -1.642 107.238 108.800 0.133 0.000 2.425 46 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.177 46 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.177 46 G C -0.047 175.014 174.900 0.267 0.000 0.999 46 G CA -0.083 45.128 45.100 0.185 0.000 0.723 46 G HN 0.640 nan 8.290 nan 0.000 0.491 47 L N 2.990 124.373 121.223 0.267 0.000 2.418 47 L HA 0.492 4.830 4.340 -0.002 0.000 0.274 47 L C 1.441 178.375 176.870 0.105 0.000 1.135 47 L CA -0.133 54.829 54.840 0.203 0.000 0.870 47 L CB 0.200 42.412 42.059 0.254 0.000 1.154 47 L HN 0.113 nan 8.230 nan 0.000 0.462 48 I N 3.803 124.389 120.570 0.027 0.000 2.512 48 I HA 0.157 4.326 4.170 -0.002 0.000 0.247 48 I C 0.909 177.018 176.117 -0.014 0.000 1.094 48 I CA 0.760 62.069 61.300 0.015 0.000 1.427 48 I CB -0.628 37.377 38.000 0.007 0.000 1.149 48 I HN 0.625 nan 8.210 nan 0.000 0.438 49 R N -0.713 119.760 120.500 -0.046 0.000 2.739 49 R HA 0.496 4.835 4.340 -0.002 0.000 0.271 49 R C -0.824 175.449 176.300 -0.045 0.000 1.010 49 R CA -0.649 55.415 56.100 -0.060 0.000 0.897 49 R CB 2.517 32.765 30.300 -0.085 0.000 1.236 49 R HN 0.141 nan 8.270 nan 0.000 0.466 50 H N 1.198 120.129 119.070 -0.232 0.000 3.149 50 H HA 0.368 4.923 4.556 -0.002 0.000 0.334 50 H C -1.730 173.374 175.328 -0.374 0.000 1.000 50 H CA -0.604 55.204 56.048 -0.401 0.000 1.415 50 H CB 1.539 31.084 29.762 -0.361 0.000 1.819 50 H HN 0.272 nan 8.280 nan 0.000 0.486 51 V N 7.089 126.615 119.914 -0.646 0.000 2.540 51 V HA 0.426 4.545 4.120 -0.002 0.000 0.302 51 V C 0.106 175.805 176.094 -0.657 0.000 1.035 51 V CA -0.664 61.313 62.300 -0.538 0.000 0.873 51 V CB 1.916 33.560 31.823 -0.298 0.000 0.992 51 V HN 0.569 nan 8.190 nan 0.000 0.428 52 I N 4.040 124.288 120.570 -0.536 0.000 2.436 52 I HA 0.681 4.850 4.170 -0.002 0.000 0.289 52 I C -0.104 175.888 176.117 -0.207 0.000 1.010 52 I CA -0.099 60.963 61.300 -0.397 0.000 1.098 52 I CB 2.167 39.931 38.000 -0.393 0.000 1.266 52 I HN 0.810 nan 8.210 nan 0.000 0.434 53 S N 4.482 120.109 115.700 -0.122 0.000 2.588 53 S HA 0.588 5.056 4.470 -0.002 0.000 0.275 53 S C -0.819 173.781 174.600 -0.000 0.000 1.130 53 S CA -1.183 56.982 58.200 -0.058 0.000 0.855 53 S CB 2.156 65.326 63.200 -0.050 0.000 1.116 53 S HN 0.448 nan 8.310 nan 0.000 0.472 54 K N 0.309 120.714 120.400 0.009 0.000 2.138 54 K HA 0.612 4.931 4.320 -0.002 0.000 0.251 54 K C -1.120 175.507 176.600 0.046 0.000 1.015 54 K CA -0.586 55.721 56.287 0.034 0.000 0.917 54 K CB 0.839 33.352 32.500 0.023 0.000 1.021 54 K HN 0.461 nan 8.250 nan 0.000 0.485 55 V N 1.399 121.346 119.914 0.055 0.000 2.443 55 V HA 0.238 4.357 4.120 -0.002 0.000 0.293 55 V C -0.133 175.972 176.094 0.018 0.000 1.021 55 V CA -0.828 61.497 62.300 0.042 0.000 0.848 55 V CB 1.005 32.860 31.823 0.053 0.000 0.998 55 V HN 0.871 nan 8.190 nan 0.000 0.424 56 W N 3.655 124.959 121.300 0.006 0.000 2.308 56 W HA 0.654 5.313 4.660 -0.002 0.000 0.324 56 W C 0.043 176.551 176.519 -0.019 0.000 1.387 56 W CA -0.053 57.291 57.345 -0.002 0.000 1.250 56 W CB -0.195 29.263 29.460 -0.004 0.000 1.257 56 W HN 0.941 nan 8.180 nan 0.000 0.554 60 Q N 1.554 121.203 119.800 -0.253 0.000 2.288 60 Q HA 0.344 4.682 4.340 -0.002 0.000 0.254 60 Q C -0.836 174.982 176.000 -0.305 0.000 0.932 60 Q CA -0.219 55.427 55.803 -0.262 0.000 0.902 60 Q CB 0.801 29.464 28.738 -0.126 0.000 1.203 60 Q HN 0.630 nan 8.270 nan 0.000 0.415 61 H N 2.205 121.332 119.070 0.095 0.000 2.565 61 H HA 0.253 4.808 4.556 -0.002 0.000 0.231 61 H C 0.040 175.490 175.328 0.203 0.000 1.692 61 H CA -0.104 56.026 56.048 0.137 0.000 1.269 61 H CB 0.183 30.050 29.762 0.175 0.000 1.615 61 H HN 0.304 nan 8.280 nan 0.000 0.554 62 R N 2.115 122.730 120.500 0.192 0.000 2.514 62 R HA 0.516 4.854 4.340 -0.002 0.000 0.301 62 R C -0.961 175.454 176.300 0.192 0.000 0.962 62 R CA -0.631 55.582 56.100 0.188 0.000 0.882 62 R CB 1.097 31.445 30.300 0.080 0.000 1.143 62 R HN 0.263 nan 8.270 nan 0.000 0.452 63 I N 2.535 123.239 120.570 0.224 0.000 2.433 63 I HA 0.234 4.403 4.170 -0.002 0.000 0.292 63 I C 0.089 176.324 176.117 0.197 0.000 1.001 63 I CA -0.453 60.950 61.300 0.171 0.000 1.119 63 I CB 2.071 40.158 38.000 0.145 0.000 1.289 63 I HN 0.641 nan 8.210 nan 0.000 0.438 67 F N 2.134 122.089 119.950 0.009 0.000 2.443 67 F HA 0.704 5.230 4.527 -0.002 0.000 0.335 67 F C 0.589 176.225 175.800 -0.273 0.000 1.104 67 F CA -0.450 57.475 58.000 -0.125 0.000 1.013 67 F CB 1.933 40.875 39.000 -0.097 0.000 1.136 67 F HN 0.419 nan 8.300 nan 0.000 0.470 68 E N 2.458 122.497 120.200 -0.267 0.000 2.224 68 E HA 0.391 4.739 4.350 -0.002 0.000 0.265 68 E C -1.664 174.713 176.600 -0.370 0.000 0.878 68 E CA -0.835 55.440 56.400 -0.208 0.000 0.759 68 E CB 2.074 31.734 29.700 -0.067 0.000 1.164 68 E HN 0.458 nan 8.360 nan 0.000 0.414 69 Y N 0.910 121.341 120.300 0.219 0.000 2.468 69 Y HA 0.118 4.667 4.550 -0.002 0.000 0.342 69 Y C 1.115 177.135 175.900 0.200 0.000 1.021 69 Y CA -0.981 57.248 58.100 0.216 0.000 1.079 69 Y CB 1.063 39.680 38.460 0.261 0.000 1.226 69 Y HN 0.534 nan 8.280 nan 0.000 0.460 70 D N -0.998 119.584 120.400 0.303 0.000 2.347 70 D HA 0.020 4.659 4.640 -0.002 0.000 0.215 70 D C 0.001 176.454 176.300 0.256 0.000 0.976 70 D CA 0.766 54.897 54.000 0.219 0.000 0.884 70 D CB 0.056 40.945 40.800 0.147 0.000 0.915 70 D HN 0.387 nan 8.370 nan 0.000 0.526 71 S N -2.443 113.447 115.700 0.316 0.000 2.655 71 S HA 0.293 4.762 4.470 -0.002 0.000 0.266 71 S C 0.290 174.886 174.600 -0.006 0.000 1.149 71 S CA -0.926 57.444 58.200 0.284 0.000 0.818 71 S CB 1.944 65.229 63.200 0.142 0.000 1.130 71 S HN -0.074 nan 8.310 nan 0.000 0.476 72 K N 0.212 120.291 120.400 -0.535 0.000 2.062 72 K HA 0.037 4.356 4.320 -0.002 0.000 0.205 72 K C 2.441 178.821 176.600 -0.367 0.000 1.051 72 K CA 1.591 57.258 56.287 -1.034 0.000 0.941 72 K CB -0.788 31.023 32.500 -1.149 0.000 0.719 72 K HN 0.763 nan 8.250 nan 0.000 0.440 73 E N 0.382 120.455 120.200 -0.213 0.000 2.118 73 E HA -0.119 4.229 4.350 -0.002 0.000 0.195 73 E C 1.899 178.422 176.600 -0.128 0.000 0.992 73 E CA 1.485 57.803 56.400 -0.137 0.000 0.804 73 E CB -1.309 28.347 29.700 -0.074 0.000 0.741 73 E HN 0.615 nan 8.360 nan 0.000 0.458 74 G N -0.690 108.068 108.800 -0.071 0.000 2.433 74 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 74 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 74 G C 1.687 176.492 174.900 -0.159 0.000 1.186 74 G CA 1.320 46.417 45.100 -0.005 0.000 0.779 74 G HN 0.625 nan 8.290 nan 0.000 0.543 75 Y N 1.364 121.391 120.300 -0.454 0.000 2.081 75 Y HA -0.245 4.304 4.550 -0.002 0.000 0.280 75 Y C 2.943 178.477 175.900 -0.609 0.000 1.163 75 Y CA 2.540 60.048 58.100 -0.987 0.000 1.135 75 Y CB -0.530 37.453 38.460 -0.796 0.000 0.970 75 Y HN 0.324 nan 8.280 nan 0.000 0.498 76 Q N 0.119 119.470 119.800 -0.748 0.000 2.050 76 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 76 Q C 2.588 178.303 176.000 -0.474 0.000 0.980 76 Q CA 2.480 57.870 55.803 -0.688 0.000 0.840 76 Q CB -0.322 28.213 28.738 -0.339 0.000 0.898 76 Q HN 0.597 nan 8.270 nan 0.000 0.424 77 K N 0.311 120.523 120.400 -0.313 0.000 2.063 77 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 77 K C 2.031 178.509 176.600 -0.204 0.000 1.048 77 K CA 1.712 57.877 56.287 -0.203 0.000 0.928 77 K CB -1.425 31.004 32.500 -0.118 0.000 0.713 77 K HN 0.342 nan 8.250 nan 0.000 0.442 78 C N 0.134 119.298 119.300 -0.225 0.000 2.440 78 C HA -0.060 4.399 4.460 -0.002 0.000 0.278 78 C C 2.937 177.787 174.990 -0.234 0.000 1.295 78 C CA 1.071 60.007 59.018 -0.138 0.000 1.738 78 C CB -0.221 27.556 27.740 0.061 0.000 1.987 78 C HN 0.798 nan 8.230 nan 0.000 0.492 79 Q N 1.689 121.212 119.800 -0.461 0.000 2.096 79 Q HA -0.116 4.223 4.340 -0.002 0.000 0.204 79 Q C 2.218 178.052 176.000 -0.277 0.000 0.982 79 Q CA 2.882 58.426 55.803 -0.432 0.000 0.850 79 Q CB -0.470 27.831 28.738 -0.728 0.000 0.901 79 Q HN 0.711 nan 8.270 nan 0.000 0.422 80 E N 0.489 120.527 120.200 -0.270 0.000 2.058 80 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 80 E C 1.927 178.426 176.600 -0.168 0.000 0.997 80 E CA 1.647 57.934 56.400 -0.189 0.000 0.801 80 E CB -1.027 28.573 29.700 -0.167 0.000 0.746 80 E HN 0.580 nan 8.360 nan 0.000 0.450 81 I N 0.060 120.529 120.570 -0.169 0.000 2.127 81 I HA -0.254 3.915 4.170 -0.002 0.000 0.241 81 I C 2.798 178.777 176.117 -0.231 0.000 1.075 81 I CA 1.694 62.893 61.300 -0.169 0.000 1.334 81 I CB -0.291 37.630 38.000 -0.130 0.000 1.040 81 I HN 0.269 nan 8.210 nan 0.000 0.405 82 I N 0.468 120.910 120.570 -0.215 0.000 2.179 82 I HA -0.314 3.854 4.170 -0.002 0.000 0.242 82 I C 2.142 178.134 176.117 -0.207 0.000 1.088 82 I CA 1.419 62.566 61.300 -0.254 0.000 1.357 82 I CB -0.540 37.422 38.000 -0.064 0.000 1.051 82 I HN 0.242 nan 8.210 nan 0.000 0.409 83 D N 0.825 121.152 120.400 -0.122 0.000 2.133 83 D HA -0.244 4.394 4.640 -0.002 0.000 0.195 83 D C 2.089 178.335 176.300 -0.090 0.000 0.997 83 D CA 1.397 55.358 54.000 -0.065 0.000 0.840 83 D CB -0.175 40.581 40.800 -0.073 0.000 0.947 83 D HN 0.275 nan 8.370 nan 0.000 0.452 84 K N 0.385 120.698 120.400 -0.144 0.000 2.103 84 K HA -0.143 4.175 4.320 -0.002 0.000 0.204 84 K C 1.927 178.403 176.600 -0.206 0.000 1.052 84 K CA 0.906 57.107 56.287 -0.142 0.000 0.945 84 K CB 0.134 32.552 32.500 -0.137 0.000 0.722 84 K HN -0.157 nan 8.250 nan 0.000 0.443 85 E N -0.084 119.894 120.200 -0.371 0.000 2.058 85 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 85 E C 1.341 177.611 176.600 -0.550 0.000 0.997 85 E CA 1.892 57.926 56.400 -0.610 0.000 0.801 85 E CB -0.093 28.943 29.700 -1.107 0.000 0.746 85 E HN 0.348 nan 8.360 nan 0.000 0.450 86 F N -1.414 118.479 119.950 -0.097 0.000 2.437 86 F HA 0.345 4.871 4.527 -0.002 0.000 0.288 86 F C 2.238 178.041 175.800 0.005 0.000 1.085 86 F CA 0.661 58.640 58.000 -0.035 0.000 1.430 86 F CB -0.829 38.166 39.000 -0.008 0.000 1.120 86 F HN 0.125 nan 8.300 nan 0.000 0.556 87 G N 0.084 108.963 108.800 0.132 0.000 2.443 87 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.219 87 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.219 87 G C 1.468 176.388 174.900 0.033 0.000 1.131 87 G CA 1.186 46.330 45.100 0.074 0.000 0.775 87 G HN 0.357 nan 8.290 nan 0.000 0.547 88 I N -1.373 119.197 120.570 0.001 0.000 3.746 88 I HA 0.043 4.212 4.170 -0.002 0.000 0.262 88 I C 2.592 178.699 176.117 -0.016 0.000 1.153 88 I CA 0.589 61.881 61.300 -0.013 0.000 1.395 88 I CB -0.351 37.627 38.000 -0.036 0.000 1.589 88 I HN -0.092 nan 8.210 nan 0.000 0.441 89 T N 2.410 116.932 114.554 -0.053 0.000 2.622 89 T HA -0.077 4.271 4.350 -0.002 0.000 0.266 89 T C 1.658 176.353 174.700 -0.010 0.000 1.047 89 T CA 1.495 63.563 62.100 -0.055 0.000 1.159 89 T CB -0.274 68.524 68.868 -0.116 0.000 0.863 89 T HN 0.158 nan 8.240 nan 0.000 0.422 90 L N 1.001 122.237 121.223 0.022 0.000 2.611 90 L HA 0.232 4.571 4.340 -0.002 0.000 0.229 90 L C 2.137 179.100 176.870 0.155 0.000 1.137 90 L CA -0.115 54.791 54.840 0.109 0.000 0.901 90 L CB -0.236 41.943 42.059 0.199 0.000 1.098 90 L HN 0.156 nan 8.230 nan 0.000 0.456 91 K N 1.656 122.125 120.400 0.116 0.000 2.032 91 K HA -0.303 4.015 4.320 -0.002 0.000 0.218 91 K C 1.846 178.510 176.600 0.106 0.000 1.054 91 K CA 2.212 58.565 56.287 0.109 0.000 0.941 91 K CB -0.112 32.424 32.500 0.061 0.000 0.720 91 K HN 0.085 nan 8.250 nan 0.000 0.449 92 E N -0.083 120.164 120.200 0.078 0.000 2.208 92 E HA -0.057 4.291 4.350 -0.002 0.000 0.193 92 E C 1.539 178.191 176.600 0.087 0.000 0.988 92 E CA 1.090 57.529 56.400 0.065 0.000 0.828 92 E CB 0.125 29.849 29.700 0.042 0.000 0.763 92 E HN 0.294 nan 8.360 nan 0.000 0.478 93 K N -0.245 120.223 120.400 0.114 0.000 2.155 93 K HA -0.008 4.311 4.320 -0.002 0.000 0.203 93 K C 1.847 178.586 176.600 0.230 0.000 1.052 93 K CA 0.689 57.060 56.287 0.141 0.000 0.948 93 K CB -0.006 32.576 32.500 0.138 0.000 0.728 93 K HN 0.259 nan 8.250 nan 0.000 0.448 94 L N 1.094 122.493 121.223 0.293 0.000 2.554 94 L HA -0.007 4.332 4.340 -0.002 0.000 0.226 94 L C 1.716 178.824 176.870 0.397 0.000 1.137 94 L CA 0.239 55.367 54.840 0.480 0.000 0.863 94 L CB -0.081 42.268 42.059 0.483 0.000 0.985 94 L HN -0.084 nan 8.230 nan 0.000 0.451 95 K N 1.232 121.750 120.400 0.197 0.000 2.362 95 K HA -0.134 4.184 4.320 -0.002 0.000 0.200 95 K C 1.825 178.464 176.600 0.065 0.000 1.046 95 K CA 0.865 57.215 56.287 0.105 0.000 0.952 95 K CB -0.215 32.315 32.500 0.050 0.000 0.753 95 K HN 0.491 nan 8.250 nan 0.000 0.466 96 K N -0.389 120.016 120.400 0.008 0.000 2.362 96 K HA -0.030 4.288 4.320 -0.002 0.000 0.200 96 K C -0.026 176.415 176.600 -0.266 0.000 1.046 96 K CA 0.625 56.797 56.287 -0.192 0.000 0.952 96 K CB -0.099 32.182 32.500 -0.365 0.000 0.753 96 K HN -0.119 nan 8.250 nan 0.000 0.466 97 F N 1.223 121.341 119.950 0.280 0.000 2.469 97 F HA 0.347 4.873 4.527 -0.002 0.000 0.332 97 F C -0.374 175.592 175.800 0.277 0.000 1.103 97 F CA -1.303 56.952 58.000 0.424 0.000 0.979 97 F CB 1.960 41.410 39.000 0.751 0.000 1.137 97 F HN -0.360 nan 8.300 nan 0.000 0.463 98 V N 5.096 125.252 119.914 0.404 0.000 2.370 98 V HA 0.578 4.697 4.120 -0.002 0.000 0.283 98 V C -0.652 175.518 176.094 0.128 0.000 1.023 98 V CA -0.655 61.702 62.300 0.094 0.000 0.857 98 V CB 0.719 32.582 31.823 0.067 0.000 0.985 98 V HN 0.623 nan 8.190 nan 0.000 0.443 99 F N 2.325 122.202 119.950 -0.122 0.000 2.686 99 F HA 0.775 5.301 4.527 -0.002 0.000 0.311 99 F C -0.943 174.708 175.800 -0.250 0.000 1.128 99 F CA -1.469 56.308 58.000 -0.372 0.000 0.946 99 F CB 1.972 40.386 39.000 -0.976 0.000 1.336 99 F HN 0.323 nan 8.300 nan 0.000 0.457 100 K N 2.156 122.550 120.400 -0.011 0.000 2.345 100 K HA 0.654 4.972 4.320 -0.002 0.000 0.255 100 K C -1.636 174.963 176.600 -0.002 0.000 0.934 100 K CA -0.711 55.543 56.287 -0.054 0.000 0.801 100 K CB 1.413 33.876 32.500 -0.061 0.000 1.137 100 K HN 0.697 nan 8.250 nan 0.000 0.424 101 I N 4.550 125.088 120.570 -0.054 0.000 2.359 101 I HA 0.232 4.400 4.170 -0.002 0.000 0.294 101 I C -0.266 175.746 176.117 -0.176 0.000 0.987 101 I CA -0.535 60.761 61.300 -0.006 0.000 1.225 101 I CB 1.277 39.321 38.000 0.073 0.000 1.366 101 I HN 0.644 nan 8.210 nan 0.000 0.466 102 H N 5.600 124.763 119.070 0.155 0.000 2.638 102 H HA 0.371 4.926 4.556 -0.002 0.000 0.317 102 H C -0.410 175.019 175.328 0.168 0.000 1.006 102 H CA -0.570 55.585 56.048 0.179 0.000 1.222 102 H CB 1.391 31.306 29.762 0.255 0.000 1.419 102 H HN 0.493 nan 8.280 nan 0.000 0.489 103 N N 2.409 121.226 118.700 0.195 0.000 2.495 103 N HA 0.178 4.916 4.740 -0.002 0.000 0.280 103 N C -0.164 175.433 175.510 0.145 0.000 1.168 103 N CA -0.291 52.845 53.050 0.144 0.000 0.978 103 N CB 1.249 39.802 38.487 0.110 0.000 1.191 103 N HN 0.578 nan 8.380 nan 0.000 0.497 104 N N 1.475 120.237 118.700 0.103 0.000 2.685 104 N HA 0.147 4.885 4.740 -0.002 0.000 0.252 104 N C -1.130 174.413 175.510 0.056 0.000 1.261 104 N CA -0.287 52.817 53.050 0.090 0.000 0.768 104 N CB 1.495 40.047 38.487 0.109 0.000 1.304 104 N HN 0.275 nan 8.380 nan 0.000 0.536 105 R N 0.481 120.996 120.500 0.025 0.000 2.254 105 R HA 0.714 5.052 4.340 -0.002 0.000 0.318 105 R C 0.469 176.750 176.300 -0.031 0.000 1.031 105 R CA -0.619 55.450 56.100 -0.052 0.000 0.905 105 R CB 1.478 31.699 30.300 -0.131 0.000 1.050 105 R HN 0.375 nan 8.270 nan 0.000 0.456 106 G N 0.738 109.529 108.800 -0.016 0.000 2.677 106 G HA2 0.337 4.295 3.960 -0.002 0.000 0.291 106 G HA3 0.337 4.295 3.960 -0.002 0.000 0.291 106 G C -1.651 173.226 174.900 -0.038 0.000 1.435 106 G CA -0.604 44.494 45.100 -0.002 0.000 0.826 106 G HN 0.405 nan 8.290 nan 0.000 0.491 107 V N 1.047 120.880 119.914 -0.134 0.000 2.498 107 V HA 0.493 4.612 4.120 -0.002 0.000 0.279 107 V C 0.318 176.237 176.094 -0.292 0.000 1.048 107 V CA -0.415 61.614 62.300 -0.452 0.000 0.967 107 V CB 1.184 32.736 31.823 -0.452 0.000 0.988 107 V HN 0.613 nan 8.190 nan 0.000 0.473 108 V N 7.962 127.676 119.914 -0.334 0.000 2.450 108 V HA 0.023 4.142 4.120 -0.002 0.000 0.281 108 V C 1.228 177.239 176.094 -0.138 0.000 1.019 108 V CA 0.910 63.106 62.300 -0.172 0.000 1.062 108 V CB 0.975 32.717 31.823 -0.135 0.000 0.979 108 V HN 0.952 nan 8.190 nan 0.000 0.477 109 V N 2.456 122.321 119.914 -0.081 0.000 2.599 109 V HA 0.228 4.346 4.120 -0.002 0.000 0.245 109 V C 0.796 176.870 176.094 -0.033 0.000 1.046 109 V CA 1.129 63.395 62.300 -0.056 0.000 1.065 109 V CB 0.203 32.004 31.823 -0.037 0.000 0.703 109 V HN 0.879 nan 8.190 nan 0.000 0.464 110 S N -0.870 114.819 115.700 -0.019 0.000 2.547 110 S HA 0.672 5.141 4.470 -0.002 0.000 0.270 110 S C -1.156 173.455 174.600 0.019 0.000 1.150 110 S CA -0.484 57.718 58.200 0.004 0.000 0.850 110 S CB 2.556 65.764 63.200 0.015 0.000 1.118 110 S HN 0.662 nan 8.310 nan 0.000 0.461 111 E N 1.035 121.258 120.200 0.039 0.000 2.308 111 E HA 0.594 4.942 4.350 -0.002 0.000 0.275 111 E C -2.025 174.643 176.600 0.114 0.000 0.890 111 E CA -0.779 55.653 56.400 0.054 0.000 0.754 111 E CB 1.575 31.282 29.700 0.011 0.000 1.207 111 E HN 0.594 nan 8.360 nan 0.000 0.426 112 F N 5.558 125.500 119.950 -0.013 0.000 2.495 112 F HA 0.637 5.163 4.527 -0.001 0.000 0.327 112 F C -1.427 174.366 175.800 -0.012 0.000 1.103 112 F CA -0.721 57.272 58.000 -0.011 0.000 0.949 112 F CB 0.897 39.890 39.000 -0.011 0.000 1.142 112 F HN 0.383 nan 8.300 nan 0.000 0.457 113 I N 6.652 126.599 120.570 -1.039 0.000 2.497 113 I HA 0.316 4.484 4.170 -0.002 0.000 0.284 113 I C -0.174 175.333 176.117 -1.017 0.000 1.060 113 I CA -0.856 59.932 61.300 -0.853 0.000 1.071 113 I CB 1.636 39.415 38.000 -0.369 0.000 1.216 113 I HN 0.608 nan 8.210 nan 0.000 0.442 114 R N 3.508 123.449 120.500 -0.931 0.000 2.678 114 R HA 0.099 4.437 4.340 -0.002 0.000 0.264 114 R C 0.237 176.416 176.300 -0.201 0.000 0.995 114 R CA 0.339 56.213 56.100 -0.376 0.000 1.098 114 R CB 0.644 30.880 30.300 -0.106 0.000 0.949 114 R HN 0.659 nan 8.270 nan 0.000 0.422 115 S N 0.000 115.654 115.700 -0.077 0.000 2.498 115 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 115 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 115 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517