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 1vit_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.129 176.117 0.021 0.000 1.063 16 I CA 0.000 61.311 61.300 0.018 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 17 V N 5.687 125.616 119.914 0.025 0.000 2.498 17 V HA 0.339 4.459 4.120 -0.000 0.000 0.279 17 V C 0.338 176.444 176.094 0.019 0.000 1.048 17 V CA -0.341 61.974 62.300 0.025 0.000 0.967 17 V CB 1.045 32.884 31.823 0.028 0.000 0.988 17 V HN 0.860 nan 8.190 nan 0.000 0.473 18 E N 1.591 121.801 120.200 0.017 0.000 2.252 18 E HA -0.179 4.171 4.350 -0.000 0.000 0.218 18 E C 0.333 176.939 176.600 0.009 0.000 1.253 18 E CA 1.071 57.480 56.400 0.014 0.000 0.705 18 E CB -1.170 28.539 29.700 0.016 0.000 1.172 18 E HN 1.108 nan 8.360 nan 0.000 0.369 19 G N 0.901 109.704 108.800 0.004 0.000 2.638 19 G HA2 0.496 4.456 3.960 -0.000 0.000 0.302 19 G HA3 0.496 4.456 3.960 -0.000 0.000 0.302 19 G C -0.032 174.863 174.900 -0.009 0.000 1.365 19 G CA -0.753 44.345 45.100 -0.004 0.000 0.987 19 G HN 0.125 nan 8.290 nan 0.000 0.495 20 Q N 1.334 121.129 119.800 -0.008 0.000 2.368 20 Q HA 0.213 4.553 4.340 -0.000 0.000 0.237 20 Q C -0.941 175.050 176.000 -0.015 0.000 0.987 20 Q CA -0.511 55.288 55.803 -0.006 0.000 0.896 20 Q CB 1.281 30.020 28.738 0.000 0.000 1.241 20 Q HN 0.411 nan 8.270 nan 0.000 0.485 21 D N 0.953 121.351 120.400 -0.003 0.000 2.487 21 D HA 0.123 4.763 4.640 -0.000 0.000 0.243 21 D C -0.284 176.026 176.300 0.016 0.000 1.154 21 D CA 0.471 54.472 54.000 0.003 0.000 0.876 21 D CB 0.721 41.544 40.800 0.037 0.000 1.161 21 D HN 0.646 nan 8.370 nan 0.000 0.478 22 A N 3.578 126.402 122.820 0.006 0.000 2.407 22 A HA 0.121 4.441 4.320 -0.000 0.000 0.248 22 A C 0.565 178.243 177.584 0.156 0.000 1.082 22 A CA -0.247 51.815 52.037 0.040 0.000 0.785 22 A CB 0.445 19.432 19.000 -0.022 0.000 1.020 22 A HN 0.525 nan 8.150 nan 0.000 0.489 23 E N 0.193 120.427 120.200 0.057 0.000 2.369 23 E HA 0.337 4.687 4.350 -0.000 0.000 0.255 23 E C -0.487 176.069 176.600 -0.073 0.000 1.172 23 E CA -0.536 55.866 56.400 0.003 0.000 0.932 23 E CB 0.695 30.379 29.700 -0.026 0.000 1.040 23 E HN 0.401 nan 8.360 nan 0.000 0.454 24 V N 2.177 121.990 119.914 -0.168 0.000 2.485 24 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 24 V C 1.245 177.299 176.094 -0.068 0.000 1.022 24 V CA 1.175 63.338 62.300 -0.228 0.000 1.067 24 V CB -0.033 31.712 31.823 -0.130 0.000 0.967 24 V HN 0.993 nan 8.190 nan 0.000 0.479 25 G N 4.191 112.990 108.800 -0.002 0.000 2.153 25 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 25 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 25 G C 0.491 175.302 174.900 -0.148 0.000 0.994 25 G CA 0.358 45.417 45.100 -0.068 0.000 0.698 25 G HN 0.814 nan 8.290 nan 0.000 0.521 26 L N 0.548 121.701 121.223 -0.117 0.000 2.376 26 L HA 0.441 4.781 4.340 -0.000 0.000 0.219 26 L C 0.925 177.641 176.870 -0.257 0.000 1.133 26 L CA 1.903 56.660 54.840 -0.139 0.000 0.816 26 L CB 0.254 42.267 42.059 -0.076 0.000 0.933 26 L HN 0.274 nan 8.230 nan 0.000 0.449 27 S N -0.915 114.572 115.700 -0.355 0.000 2.609 27 S HA 0.368 4.838 4.470 -0.000 0.000 0.250 27 S C -2.192 172.006 174.600 -0.671 0.000 1.112 27 S CA -0.585 57.196 58.200 -0.697 0.000 1.102 27 S CB 1.695 64.603 63.200 -0.487 0.000 1.124 27 S HN -0.070 nan 8.310 nan 0.000 0.460 28 P HA 0.087 nan 4.420 nan 0.000 0.226 28 P C 0.815 178.068 177.300 -0.080 0.000 1.161 28 P CA 0.297 63.193 63.100 -0.340 0.000 0.804 28 P CB 0.012 31.629 31.700 -0.139 0.000 0.829 29 W N -1.241 120.127 121.300 0.113 0.000 2.905 29 W HA 0.258 4.918 4.660 -0.000 0.000 0.251 29 W C 0.493 177.078 176.519 0.109 0.000 1.305 29 W CA -0.469 56.936 57.345 0.101 0.000 1.465 29 W CB -1.509 27.998 29.460 0.078 0.000 1.122 29 W HN -0.178 nan 8.180 nan 0.000 0.659 30 Q N 2.235 122.072 119.800 0.062 0.000 2.264 30 Q HA 0.144 4.484 4.340 -0.000 0.000 0.296 30 Q C -0.620 175.516 176.000 0.228 0.000 1.103 30 Q CA 0.520 56.395 55.803 0.120 0.000 0.967 30 Q CB 0.448 29.184 28.738 -0.004 0.000 1.090 30 Q HN 0.138 nan 8.270 nan 0.000 0.379 31 V N 5.393 125.460 119.914 0.256 0.000 2.864 31 V HA 0.522 4.642 4.120 -0.000 0.000 0.314 31 V C -0.366 175.898 176.094 0.284 0.000 1.073 31 V CA -0.941 61.504 62.300 0.240 0.000 0.956 31 V CB 2.047 33.985 31.823 0.193 0.000 1.023 31 V HN 0.900 nan 8.190 nan 0.000 0.435 32 M N 4.651 124.388 119.600 0.228 0.000 2.093 32 M HA 0.518 4.998 4.480 -0.000 0.000 0.297 32 M C -1.649 174.755 176.300 0.174 0.000 0.938 32 M CA -0.571 54.855 55.300 0.210 0.000 0.920 32 M CB 1.175 33.809 32.600 0.055 0.000 1.517 32 M HN 0.531 nan 8.290 nan 0.000 0.427 33 L N 5.755 127.074 121.223 0.160 0.000 2.433 33 L HA 0.234 4.574 4.340 -0.000 0.000 0.284 33 L C -0.915 176.040 176.870 0.141 0.000 1.120 33 L CA 0.056 54.971 54.840 0.126 0.000 0.879 33 L CB -0.314 41.792 42.059 0.077 0.000 1.232 33 L HN 0.652 nan 8.230 nan 0.000 0.454 34 F N 4.809 124.754 119.950 -0.007 0.000 2.410 34 F HA 0.403 4.930 4.527 -0.000 0.000 0.349 34 F C 0.911 176.698 175.800 -0.021 0.000 1.117 34 F CA -0.753 57.231 58.000 -0.028 0.000 1.104 34 F CB 0.763 39.733 39.000 -0.050 0.000 1.122 34 F HN 0.462 nan 8.300 nan 0.000 0.483 35 R N 2.244 122.442 120.500 -0.504 0.000 2.611 35 R HA 0.420 4.760 4.340 -0.000 0.000 0.243 35 R C -0.089 176.048 176.300 -0.272 0.000 1.260 35 R CA -0.752 55.166 56.100 -0.304 0.000 1.095 35 R CB -0.214 29.929 30.300 -0.262 0.000 1.259 35 R HN 0.517 nan 8.270 nan 0.000 0.575 36 S N 1.327 116.999 115.700 -0.048 0.000 2.509 36 S HA 0.148 4.618 4.470 -0.000 0.000 0.287 36 S C -1.509 173.052 174.600 -0.066 0.000 1.248 36 S CA -1.286 56.885 58.200 -0.048 0.000 1.089 36 S CB -0.153 63.029 63.200 -0.029 0.000 0.900 36 S HN 0.532 nan 8.310 nan 0.000 0.496 37 P HA 0.208 nan 4.420 nan 0.000 0.276 37 P C -1.006 176.212 177.300 -0.137 0.000 1.244 37 P CA -0.714 62.339 63.100 -0.078 0.000 0.801 37 P CB 0.483 32.140 31.700 -0.071 0.000 1.006 38 Q N 1.373 121.119 119.800 -0.090 0.000 2.262 38 Q HA 0.138 4.478 4.340 -0.000 0.000 0.272 38 Q C -0.401 175.360 176.000 -0.397 0.000 1.076 38 Q CA 0.597 56.314 55.803 -0.143 0.000 0.905 38 Q CB 0.840 29.722 28.738 0.241 0.000 1.182 38 Q HN 0.683 nan 8.270 nan 0.000 0.390 39 E N 3.220 122.813 120.200 -1.012 0.000 2.378 39 E HA 0.190 4.540 4.350 -0.000 0.000 0.283 39 E C -1.562 174.563 176.600 -0.791 0.000 0.979 39 E CA -0.927 55.064 56.400 -0.681 0.000 0.795 39 E CB 1.419 30.931 29.700 -0.312 0.000 1.221 39 E HN 0.507 nan 8.360 nan 0.000 0.428 40 L N 5.925 126.965 121.223 -0.305 0.000 2.600 40 L HA 0.153 4.493 4.340 -0.000 0.000 0.278 40 L C 0.260 177.099 176.870 -0.051 0.000 1.139 40 L CA 0.624 55.428 54.840 -0.061 0.000 0.933 40 L CB -0.186 41.927 42.059 0.090 0.000 1.266 40 L HN 0.854 nan 8.230 nan 0.000 0.471 41 L N 3.658 124.841 121.223 -0.066 0.000 1.993 41 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 41 L C 0.351 177.249 176.870 0.047 0.000 1.074 41 L CA 0.983 55.810 54.840 -0.023 0.000 0.746 41 L CB 0.249 42.282 42.059 -0.043 0.000 0.896 41 L HN 0.696 nan 8.230 nan 0.000 0.435 42 c N -2.514 116.132 118.600 0.076 0.000 3.306 42 c HA 0.555 5.125 4.570 -0.000 0.000 0.335 42 c C 0.515 174.695 174.090 0.150 0.000 1.382 42 c CA -1.027 55.364 56.329 0.104 0.000 1.254 42 c CB 0.791 43.331 42.510 0.050 0.000 1.555 42 c HN 0.528 nan 8.230 nan 0.000 0.463 43 G N 0.229 109.130 108.800 0.169 0.000 2.535 43 G HA2 0.793 4.753 3.960 -0.000 0.000 0.282 43 G HA3 0.793 4.753 3.960 -0.000 0.000 0.282 43 G C -0.425 174.572 174.900 0.163 0.000 1.350 43 G CA 0.512 45.739 45.100 0.213 0.000 1.039 43 G HN 1.707 nan 8.290 nan 0.000 0.509 44 A N -1.690 121.237 122.820 0.179 0.000 2.483 44 A HA 0.785 5.105 4.320 -0.000 0.000 0.294 44 A C -0.367 177.332 177.584 0.190 0.000 1.077 44 A CA 0.227 52.358 52.037 0.156 0.000 0.633 44 A CB 0.736 19.824 19.000 0.146 0.000 1.318 44 A HN 2.027 nan 8.150 nan 0.000 0.455 45 S N -0.912 114.897 115.700 0.181 0.000 2.627 45 S HA 0.777 5.247 4.470 -0.000 0.000 0.283 45 S C -1.125 173.596 174.600 0.202 0.000 1.127 45 S CA -0.565 57.771 58.200 0.226 0.000 0.863 45 S CB 1.605 64.912 63.200 0.179 0.000 1.121 45 S HN 1.732 nan 8.310 nan 0.000 0.479 46 L N 2.163 123.527 121.223 0.235 0.000 2.356 46 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 46 L C 0.066 177.015 176.870 0.131 0.000 1.029 46 L CA -0.994 53.958 54.840 0.188 0.000 0.897 46 L CB 0.398 42.579 42.059 0.203 0.000 1.256 46 L HN 0.883 nan 8.230 nan 0.000 0.444 47 I N 1.230 121.863 120.570 0.105 0.000 3.735 47 I HA 0.295 4.465 4.170 -0.000 0.000 0.310 47 I C 0.446 176.602 176.117 0.065 0.000 1.270 47 I CA 0.191 61.516 61.300 0.041 0.000 1.207 47 I CB -0.363 37.643 38.000 0.010 0.000 1.013 47 I HN 0.540 nan 8.210 nan 0.000 0.452 48 S N -0.218 115.542 115.700 0.100 0.000 2.688 48 S HA 0.060 4.530 4.470 -0.000 0.000 0.266 48 S C -0.008 174.625 174.600 0.055 0.000 1.061 48 S CA -0.231 58.018 58.200 0.082 0.000 0.844 48 S CB 0.354 63.654 63.200 0.166 0.000 1.103 48 S HN 0.345 nan 8.310 nan 0.000 0.471 49 D N 0.093 120.500 120.400 0.012 0.000 2.378 49 D HA -0.022 4.618 4.640 -0.000 0.000 0.222 49 D C 1.149 177.412 176.300 -0.062 0.000 0.980 49 D CA 0.599 54.590 54.000 -0.015 0.000 0.907 49 D CB -0.140 40.646 40.800 -0.022 0.000 0.899 49 D HN 0.502 nan 8.370 nan 0.000 0.527 50 R N -1.209 119.219 120.500 -0.120 0.000 2.320 50 R HA 0.224 4.564 4.340 -0.000 0.000 0.193 50 R C 0.088 176.190 176.300 -0.329 0.000 0.885 50 R CA -0.045 55.860 56.100 -0.324 0.000 1.085 50 R CB -0.099 29.831 30.300 -0.617 0.000 1.253 50 R HN 0.043 nan 8.270 nan 0.000 0.636 51 W N 1.015 122.328 121.300 0.022 0.000 2.365 51 W HA 0.530 5.190 4.660 -0.000 0.000 0.316 51 W C -0.504 176.035 176.519 0.033 0.000 1.164 51 W CA -0.733 56.628 57.345 0.026 0.000 1.204 51 W CB 1.135 30.599 29.460 0.007 0.000 1.213 51 W HN -0.274 nan 8.180 nan 0.000 0.539 52 V N 5.105 125.218 119.914 0.332 0.000 2.444 52 V HA 0.309 4.429 4.120 -0.000 0.000 0.294 52 V C -0.799 175.406 176.094 0.185 0.000 1.022 52 V CA -1.011 61.417 62.300 0.212 0.000 0.850 52 V CB 1.386 33.308 31.823 0.164 0.000 0.992 52 V HN 0.310 nan 8.190 nan 0.000 0.426 53 L N 6.446 127.747 121.223 0.130 0.000 2.282 53 L HA 0.848 5.188 4.340 -0.000 0.000 0.288 53 L C 0.367 177.275 176.870 0.064 0.000 1.033 53 L CA 0.766 55.650 54.840 0.073 0.000 0.807 53 L CB 1.541 43.618 42.059 0.030 0.000 1.209 53 L HN 0.926 nan 8.230 nan 0.000 0.423 54 T N 1.592 116.167 114.554 0.035 0.000 2.669 54 T HA 0.875 5.225 4.350 -0.000 0.000 0.283 54 T C -0.541 174.142 174.700 -0.027 0.000 1.019 54 T CA -0.567 61.541 62.100 0.013 0.000 1.039 54 T CB 1.056 69.926 68.868 0.004 0.000 1.374 54 T HN 0.727 nan 8.240 nan 0.000 0.523 55 A N 0.067 122.838 122.820 -0.082 0.000 2.274 55 A HA 0.766 5.086 4.320 -0.000 0.000 0.309 55 A C 1.566 179.021 177.584 -0.216 0.000 1.226 55 A CA -0.218 51.745 52.037 -0.123 0.000 0.853 55 A CB 0.100 18.995 19.000 -0.174 0.000 1.146 55 A HN 1.359 nan 8.150 nan 0.000 0.518 56 A N 2.189 124.909 122.820 -0.167 0.000 1.894 56 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 56 A C 1.871 179.353 177.584 -0.170 0.000 1.237 56 A CA 2.238 54.091 52.037 -0.306 0.000 0.660 56 A CB -1.539 16.950 19.000 -0.853 0.000 0.835 56 A HN 1.304 nan 8.150 nan 0.000 0.461 57 H N -1.428 117.702 119.070 0.101 0.000 2.554 57 H HA -0.144 4.412 4.556 -0.000 0.000 0.292 57 H C 1.629 177.026 175.328 0.115 0.000 1.066 57 H CA 1.304 57.482 56.048 0.216 0.000 1.206 57 H CB -0.825 29.100 29.762 0.271 0.000 1.351 57 H HN 0.461 nan 8.280 nan 0.000 0.598 58 c N 0.968 119.439 118.600 -0.216 0.000 2.563 58 c HA 0.241 4.811 4.570 -0.000 0.000 0.268 58 c C 1.007 175.083 174.090 -0.023 0.000 1.365 58 c CA -0.493 55.774 56.329 -0.104 0.000 1.754 58 c CB -0.403 42.008 42.510 -0.166 0.000 1.932 58 c HN 0.351 nan 8.230 nan 0.000 0.536 59 L N 0.207 121.413 121.223 -0.029 0.000 2.332 59 L HA 0.446 4.786 4.340 -0.000 0.000 0.269 59 L C 0.385 177.262 176.870 0.011 0.000 1.016 59 L CA 0.607 55.437 54.840 -0.017 0.000 0.809 59 L CB 0.948 42.983 42.059 -0.040 0.000 1.280 59 L HN 0.007 nan 8.230 nan 0.000 0.447 60 T N -0.659 113.880 114.554 -0.024 0.000 2.929 60 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 60 T C 1.450 176.138 174.700 -0.021 0.000 1.014 60 T CA -0.615 61.470 62.100 -0.025 0.000 1.051 60 T CB 1.252 70.104 68.868 -0.026 0.000 1.028 60 T HN 0.274 nan 8.240 nan 0.000 0.485 61 V N 2.946 122.847 119.914 -0.021 0.000 2.357 61 V HA -0.225 3.895 4.120 -0.000 0.000 0.257 61 V C 2.050 178.137 176.094 -0.012 0.000 1.082 61 V CA 2.396 64.687 62.300 -0.015 0.000 1.078 61 V CB -0.620 31.190 31.823 -0.021 0.000 0.663 61 V HN 0.871 nan 8.190 nan 0.000 0.455 62 D N 0.007 120.397 120.400 -0.015 0.000 2.392 62 D HA -0.097 4.543 4.640 -0.000 0.000 0.228 62 D C 0.962 177.254 176.300 -0.014 0.000 1.003 62 D CA 0.958 54.949 54.000 -0.014 0.000 0.917 62 D CB -0.185 40.605 40.800 -0.017 0.000 0.890 62 D HN 0.563 nan 8.370 nan 0.000 0.532 63 D N -0.145 120.246 120.400 -0.015 0.000 2.469 63 D HA 0.171 4.811 4.640 -0.000 0.000 0.213 63 D C 0.347 176.639 176.300 -0.014 0.000 1.135 63 D CA -0.089 53.899 54.000 -0.020 0.000 0.834 63 D CB 1.267 42.050 40.800 -0.027 0.000 1.009 63 D HN 0.150 nan 8.370 nan 0.000 0.507 64 L N 1.113 122.337 121.223 0.001 0.000 2.381 64 L HA 0.440 4.780 4.340 -0.000 0.000 0.274 64 L C -0.809 176.087 176.870 0.042 0.000 0.988 64 L CA -0.576 54.276 54.840 0.019 0.000 0.824 64 L CB 2.478 44.548 42.059 0.018 0.000 1.263 64 L HN -0.315 nan 8.230 nan 0.000 0.410 65 L N 3.773 125.044 121.223 0.079 0.000 2.325 65 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 65 L C -0.655 176.283 176.870 0.113 0.000 1.023 65 L CA -0.877 54.022 54.840 0.099 0.000 0.811 65 L CB 2.243 44.396 42.059 0.157 0.000 1.249 65 L HN 0.222 nan 8.230 nan 0.000 0.431 66 V N 2.887 122.851 119.914 0.083 0.000 2.409 66 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 66 V C -0.361 175.773 176.094 0.067 0.000 1.020 66 V CA -0.567 61.785 62.300 0.087 0.000 0.848 66 V CB 1.786 33.655 31.823 0.077 0.000 0.990 66 V HN 0.601 nan 8.190 nan 0.000 0.430 67 R N 4.790 125.328 120.500 0.064 0.000 2.247 67 R HA 0.612 4.952 4.340 -0.000 0.000 0.329 67 R C -0.890 175.452 176.300 0.070 0.000 1.014 67 R CA -0.159 55.954 56.100 0.021 0.000 0.907 67 R CB 0.719 30.970 30.300 -0.082 0.000 1.146 67 R HN 0.612 nan 8.270 nan 0.000 0.499 68 I N 0.832 121.450 120.570 0.080 0.000 2.385 68 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 68 I C 1.282 177.467 176.117 0.113 0.000 0.988 68 I CA -0.277 61.093 61.300 0.117 0.000 1.265 68 I CB 1.868 39.935 38.000 0.111 0.000 1.388 68 I HN 0.712 nan 8.210 nan 0.000 0.480 69 G N 3.111 112.003 108.800 0.153 0.000 2.160 69 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 69 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 69 G C 0.175 175.151 174.900 0.127 0.000 1.022 69 G CA -0.036 45.157 45.100 0.156 0.000 0.741 69 G HN 0.678 nan 8.290 nan 0.000 0.508 70 K N -1.102 119.409 120.400 0.185 0.000 2.090 70 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 70 K C 0.837 177.696 176.600 0.432 0.000 0.995 70 K CA -0.403 55.988 56.287 0.174 0.000 0.914 70 K CB 0.868 33.370 32.500 0.004 0.000 1.057 70 K HN 0.278 nan 8.250 nan 0.000 0.462 71 H N -0.783 118.447 119.070 0.267 0.000 2.627 71 H HA 0.286 4.842 4.556 -0.000 0.000 0.211 71 H C -0.575 175.015 175.328 0.437 0.000 0.873 71 H CA 0.080 56.344 56.048 0.360 0.000 0.969 71 H CB 0.662 30.504 29.762 0.134 0.000 1.328 71 H HN 0.422 nan 8.280 nan 0.000 0.423 72 S N 1.969 117.792 115.700 0.204 0.000 2.465 72 S HA 0.162 4.632 4.470 -0.000 0.000 0.279 72 S C 1.186 175.710 174.600 -0.127 0.000 1.201 72 S CA -0.392 57.854 58.200 0.075 0.000 1.053 72 S CB 1.433 64.654 63.200 0.034 0.000 0.953 72 S HN 0.392 nan 8.310 nan 0.000 0.488 73 R N 2.090 122.490 120.500 -0.168 0.000 2.133 73 R HA -0.175 4.165 4.340 -0.000 0.000 0.247 73 R C 1.895 177.973 176.300 -0.371 0.000 1.151 73 R CA 2.290 58.076 56.100 -0.523 0.000 0.971 73 R CB -0.314 29.890 30.300 -0.160 0.000 0.866 73 R HN 0.838 nan 8.270 nan 0.000 0.447 74 T N -2.525 111.916 114.554 -0.188 0.000 3.026 74 T HA 0.058 4.408 4.350 -0.000 0.000 0.245 74 T C 0.834 175.457 174.700 -0.128 0.000 1.004 74 T CA -0.319 61.700 62.100 -0.135 0.000 1.069 74 T CB -0.160 68.677 68.868 -0.052 0.000 1.005 74 T HN 0.278 nan 8.240 nan 0.000 0.472 75 R N 1.125 121.572 120.500 -0.089 0.000 2.489 75 R HA 0.269 4.609 4.340 -0.000 0.000 0.287 75 R C 0.220 176.492 176.300 -0.048 0.000 1.053 75 R CA -0.746 55.324 56.100 -0.049 0.000 1.036 75 R CB 0.036 30.317 30.300 -0.031 0.000 0.966 75 R HN 0.423 nan 8.270 nan 0.000 0.432 76 Y N 3.366 123.582 120.300 -0.140 0.000 2.296 76 Y HA 0.142 4.692 4.550 0.000 0.000 0.396 76 Y C 0.901 176.738 175.900 -0.106 0.000 1.347 76 Y CA -0.237 57.776 58.100 -0.144 0.000 1.875 76 Y CB 0.581 38.963 38.460 -0.130 0.000 1.685 76 Y HN 0.787 nan 8.280 nan 0.000 0.642 77 R N -0.872 119.091 120.500 -0.894 0.000 2.729 77 R HA 0.171 4.511 4.340 -0.000 0.000 0.215 77 R C 1.091 177.166 176.300 -0.375 0.000 0.970 77 R CA 0.318 55.915 56.100 -0.839 0.000 1.196 77 R CB 0.298 30.279 30.300 -0.532 0.000 1.670 77 R HN 0.697 nan 8.270 nan 0.000 0.575 78 K N 0.027 120.256 120.400 -0.285 0.000 2.286 78 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 78 K C 1.730 178.232 176.600 -0.163 0.000 1.078 78 K CA 1.046 57.225 56.287 -0.179 0.000 0.957 78 K CB 0.577 32.986 32.500 -0.150 0.000 1.018 78 K HN 0.061 nan 8.250 nan 0.000 0.484 79 V N 0.459 120.240 119.914 -0.223 0.000 2.992 79 V HA 0.020 4.140 4.120 -0.000 0.000 0.250 79 V C 0.423 176.427 176.094 -0.150 0.000 1.090 79 V CA 0.127 62.279 62.300 -0.246 0.000 1.101 79 V CB -0.664 30.845 31.823 -0.525 0.000 0.743 79 V HN 0.254 nan 8.190 nan 0.000 0.468 80 E N 1.670 121.789 120.200 -0.134 0.000 2.167 80 E HA 0.410 4.760 4.350 -0.000 0.000 0.284 80 E C -0.697 175.892 176.600 -0.018 0.000 1.016 80 E CA -0.765 55.600 56.400 -0.059 0.000 0.817 80 E CB 0.989 30.647 29.700 -0.070 0.000 1.080 80 E HN 0.154 nan 8.360 nan 0.000 0.397 81 K N 4.296 124.707 120.400 0.018 0.000 2.281 81 K HA 0.298 4.618 4.320 -0.000 0.000 0.272 81 K C -0.565 176.055 176.600 0.034 0.000 1.048 81 K CA -0.739 55.566 56.287 0.031 0.000 0.898 81 K CB 0.832 33.355 32.500 0.038 0.000 1.128 81 K HN 0.571 nan 8.250 nan 0.000 0.460 82 I N 1.488 122.078 120.570 0.034 0.000 2.337 82 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 82 I C 0.998 177.128 176.117 0.023 0.000 1.046 82 I CA 0.182 61.495 61.300 0.023 0.000 1.324 82 I CB 0.969 38.975 38.000 0.010 0.000 1.409 82 I HN 0.346 nan 8.210 nan 0.000 0.494 83 S N 5.502 121.218 115.700 0.026 0.000 2.718 83 S HA 0.728 5.198 4.470 -0.000 0.000 0.292 83 S C -0.288 174.323 174.600 0.018 0.000 1.125 83 S CA -0.629 57.582 58.200 0.018 0.000 1.013 83 S CB 0.945 64.155 63.200 0.017 0.000 1.192 83 S HN 0.436 nan 8.310 nan 0.000 0.535 84 M N 1.812 121.416 119.600 0.007 0.000 2.593 84 M HA 0.510 4.990 4.480 -0.000 0.000 0.290 84 M C -1.499 174.799 176.300 -0.004 0.000 1.244 84 M CA -0.618 54.685 55.300 0.006 0.000 0.857 84 M CB 1.651 34.250 32.600 -0.001 0.000 1.738 84 M HN 0.367 nan 8.290 nan 0.000 0.461 85 L N 0.918 122.142 121.223 0.001 0.000 2.358 85 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 85 L C -0.507 176.351 176.870 -0.019 0.000 1.032 85 L CA -0.157 54.679 54.840 -0.005 0.000 0.805 85 L CB 1.079 43.148 42.059 0.018 0.000 1.253 85 L HN 0.704 nan 8.230 nan 0.000 0.452 86 D N 1.103 121.486 120.400 -0.029 0.000 2.337 86 D HA 0.318 4.958 4.640 -0.000 0.000 0.238 86 D C -1.309 174.974 176.300 -0.028 0.000 1.331 86 D CA -0.249 53.730 54.000 -0.035 0.000 0.967 86 D CB 0.405 41.176 40.800 -0.049 0.000 1.382 86 D HN 0.462 nan 8.370 nan 0.000 0.549 87 K N 2.211 122.590 120.400 -0.036 0.000 5.768 87 K HA -0.091 4.229 4.320 -0.000 0.000 0.816 87 K C -0.876 175.701 176.600 -0.038 0.000 2.295 87 K CA 0.510 56.747 56.287 -0.082 0.000 1.687 87 K CB -0.527 31.916 32.500 -0.094 0.000 2.715 87 K HN 0.623 nan 8.250 nan 0.000 0.182 88 I N 0.054 120.558 120.570 -0.109 0.000 2.603 88 I HA 0.573 4.743 4.170 -0.000 0.000 0.300 88 I C -0.857 175.175 176.117 -0.141 0.000 1.017 88 I CA -0.988 60.306 61.300 -0.010 0.000 1.098 88 I CB 1.499 39.504 38.000 0.009 0.000 1.279 88 I HN 0.386 nan 8.210 nan 0.000 0.437 89 Y N 5.556 125.894 120.300 0.063 0.000 2.447 89 Y HA 0.561 5.111 4.550 0.000 0.000 0.325 89 Y C -0.130 175.757 175.900 -0.022 0.000 0.976 89 Y CA -0.513 57.596 58.100 0.015 0.000 1.280 89 Y CB 1.428 39.872 38.460 -0.027 0.000 1.104 89 Y HN 0.403 nan 8.280 nan 0.000 0.486 90 I N 2.990 123.623 120.570 0.106 0.000 2.353 90 I HA 0.155 4.325 4.170 -0.000 0.000 0.293 90 I C 0.592 176.782 176.117 0.122 0.000 0.992 90 I CA -0.693 60.629 61.300 0.037 0.000 1.268 90 I CB 0.915 38.886 38.000 -0.048 0.000 1.387 90 I HN 0.619 nan 8.210 nan 0.000 0.478 91 H N 7.844 126.901 119.070 -0.021 0.000 3.094 91 H HA -0.020 4.536 4.556 -0.000 0.000 0.320 91 H C -1.299 174.081 175.328 0.087 0.000 1.000 91 H CA -1.026 55.040 56.048 0.030 0.000 1.413 91 H CB 1.127 30.908 29.762 0.032 0.000 1.405 91 H HN 0.409 nan 8.280 nan 0.000 0.586 92 P HA -0.179 nan 4.420 nan 0.000 0.210 92 P C 0.113 177.424 177.300 0.018 0.000 1.189 92 P CA 1.317 64.469 63.100 0.086 0.000 0.920 92 P CB 0.158 31.906 31.700 0.080 0.000 0.782 93 R N -0.360 120.032 120.500 -0.180 0.000 4.860 93 R HA 0.097 4.437 4.340 -0.000 0.000 0.191 93 R C 0.040 176.278 176.300 -0.104 0.000 1.936 93 R CA -0.366 55.645 56.100 -0.150 0.000 1.609 93 R CB -1.235 28.956 30.300 -0.180 0.000 1.392 93 R HN 0.270 nan 8.270 nan 0.000 0.844 94 Y N 1.663 121.917 120.300 -0.076 0.000 2.316 94 Y HA 0.099 4.649 4.550 -0.000 0.000 0.331 94 Y C 0.088 176.011 175.900 0.038 0.000 1.083 94 Y CA -1.468 56.655 58.100 0.039 0.000 1.206 94 Y CB 0.661 39.221 38.460 0.166 0.000 1.195 94 Y HN 0.080 nan 8.280 nan 0.000 0.497 95 N N 7.741 126.293 118.700 -0.246 0.000 3.234 95 N HA 0.028 4.768 4.740 -0.000 0.000 0.272 95 N C 0.377 175.476 175.510 -0.685 0.000 1.254 95 N CA -0.549 52.224 53.050 -0.461 0.000 1.087 95 N CB -0.225 38.091 38.487 -0.285 0.000 1.356 95 N HN 0.858 nan 8.380 nan 0.000 0.511 96 W N 1.847 122.689 121.300 -0.763 0.000 3.003 96 W HA 0.032 4.691 4.660 -0.000 0.000 0.244 96 W C 0.883 177.230 176.519 -0.286 0.000 1.304 96 W CA -0.333 56.606 57.345 -0.676 0.000 1.420 96 W CB -0.566 28.604 29.460 -0.484 0.000 1.127 96 W HN 0.413 nan 8.180 nan 0.000 0.702 97 E N 3.142 123.094 120.200 -0.413 0.000 2.629 97 E HA -0.360 3.990 4.350 -0.000 0.000 0.258 97 E C 0.591 177.088 176.600 -0.172 0.000 1.151 97 E CA 2.995 59.246 56.400 -0.248 0.000 1.248 97 E CB -0.539 29.020 29.700 -0.234 0.000 1.073 97 E HN 0.657 nan 8.360 nan 0.000 0.437 98 N N -2.423 116.171 118.700 -0.178 0.000 2.093 98 N HA 0.028 4.768 4.740 -0.000 0.000 0.226 98 N C 0.287 175.750 175.510 -0.079 0.000 1.388 98 N CA 0.477 53.464 53.050 -0.106 0.000 0.752 98 N CB -0.215 38.223 38.487 -0.082 0.000 1.240 98 N HN 0.067 nan 8.380 nan 0.000 0.529 99 L N 0.204 121.355 121.223 -0.120 0.000 4.367 99 L HA -0.209 4.131 4.340 -0.000 0.000 0.424 99 L C -0.260 176.642 176.870 0.053 0.000 1.152 99 L CA 0.741 55.551 54.840 -0.050 0.000 0.974 99 L CB -1.656 40.424 42.059 0.035 0.000 2.012 99 L HN 0.537 nan 8.230 nan 0.000 0.922 100 D N 0.524 120.919 120.400 -0.009 0.000 2.443 100 D HA 0.050 4.690 4.640 -0.000 0.000 0.234 100 D C 1.072 177.487 176.300 0.192 0.000 1.172 100 D CA 0.475 54.510 54.000 0.057 0.000 0.878 100 D CB 0.424 41.218 40.800 -0.010 0.000 1.204 100 D HN 0.272 nan 8.370 nan 0.000 0.453 101 R N 0.874 121.500 120.500 0.211 0.000 3.405 101 R HA -0.230 4.110 4.340 -0.000 0.000 0.258 101 R C -0.236 176.306 176.300 0.403 0.000 1.030 101 R CA 0.782 57.078 56.100 0.326 0.000 0.691 101 R CB -1.426 29.050 30.300 0.294 0.000 1.093 101 R HN 0.321 nan 8.270 nan 0.000 0.448 102 D N 1.057 121.667 120.400 0.350 0.000 2.948 102 D HA 0.063 4.703 4.640 -0.000 0.000 0.241 102 D C 0.331 176.712 176.300 0.134 0.000 1.198 102 D CA 0.140 54.343 54.000 0.339 0.000 0.926 102 D CB -0.142 40.893 40.800 0.391 0.000 1.151 102 D HN 0.528 nan 8.370 nan 0.000 0.441 103 I N -2.836 117.774 120.570 0.067 0.000 2.910 103 I HA 0.878 5.048 4.170 -0.000 0.000 0.310 103 I C -0.593 175.487 176.117 -0.062 0.000 1.043 103 I CA -1.467 59.828 61.300 -0.009 0.000 1.053 103 I CB 2.323 40.302 38.000 -0.035 0.000 1.242 103 I HN -0.073 nan 8.210 nan 0.000 0.452 104 A N 4.284 127.070 122.820 -0.056 0.000 2.532 104 A HA 0.705 5.025 4.320 -0.000 0.000 0.296 104 A C -1.392 176.195 177.584 0.005 0.000 1.058 104 A CA -0.450 51.565 52.037 -0.037 0.000 0.729 104 A CB 1.139 20.103 19.000 -0.060 0.000 1.285 104 A HN 0.707 nan 8.150 nan 0.000 0.396 105 L N 1.757 123.004 121.223 0.039 0.000 2.344 105 L HA 0.740 5.080 4.340 -0.000 0.000 0.272 105 L C -0.703 176.332 176.870 0.276 0.000 1.035 105 L CA -0.644 54.259 54.840 0.105 0.000 0.807 105 L CB 1.597 43.600 42.059 -0.094 0.000 1.237 105 L HN 0.652 nan 8.230 nan 0.000 0.442 106 L N 2.229 123.690 121.223 0.396 0.000 2.441 106 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 106 L C -0.618 176.495 176.870 0.406 0.000 0.973 106 L CA -0.859 54.189 54.840 0.346 0.000 0.842 106 L CB 1.671 43.840 42.059 0.183 0.000 1.239 106 L HN 0.367 nan 8.230 nan 0.000 0.406 107 K N 3.059 123.627 120.400 0.280 0.000 2.270 107 K HA 0.506 4.826 4.320 -0.000 0.000 0.276 107 K C -0.874 175.609 176.600 -0.195 0.000 1.023 107 K CA 0.011 56.096 56.287 -0.336 0.000 0.955 107 K CB 0.788 33.035 32.500 -0.423 0.000 0.975 107 K HN 0.537 nan 8.250 nan 0.000 0.471 108 L N 4.879 125.930 121.223 -0.286 0.000 2.312 108 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 108 L C 1.359 178.140 176.870 -0.148 0.000 1.070 108 L CA -0.330 54.419 54.840 -0.152 0.000 0.805 108 L CB 1.346 43.330 42.059 -0.125 0.000 1.174 108 L HN 0.833 nan 8.230 nan 0.000 0.434 109 K N 2.017 122.365 120.400 -0.086 0.000 2.211 109 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 109 K C 0.076 176.635 176.600 -0.069 0.000 1.050 109 K CA 0.998 57.242 56.287 -0.071 0.000 0.945 109 K CB 0.351 32.825 32.500 -0.043 0.000 0.732 109 K HN 0.428 nan 8.250 nan 0.000 0.451 110 R N 0.804 121.266 120.500 -0.063 0.000 2.532 110 R HA 0.303 4.643 4.340 -0.000 0.000 0.297 110 R C -2.838 173.428 176.300 -0.057 0.000 0.984 110 R CA -2.337 53.732 56.100 -0.052 0.000 0.884 110 R CB 1.448 31.730 30.300 -0.029 0.000 1.182 110 R HN -0.082 nan 8.270 nan 0.000 0.442 111 P HA 0.067 nan 4.420 nan 0.000 0.271 111 P C -0.085 177.199 177.300 -0.026 0.000 1.233 111 P CA -0.380 62.687 63.100 -0.056 0.000 0.764 111 P CB 0.270 31.938 31.700 -0.054 0.000 0.825 112 I N 0.241 120.803 120.570 -0.013 0.000 2.938 112 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 112 I C 0.682 176.810 176.117 0.019 0.000 1.182 112 I CA -0.477 60.828 61.300 0.009 0.000 1.388 112 I CB -0.133 37.882 38.000 0.026 0.000 1.390 112 I HN 0.182 nan 8.210 nan 0.000 0.600 113 E N 3.461 123.678 120.200 0.029 0.000 1.893 113 E HA 0.326 4.676 4.350 -0.000 0.000 0.269 113 E C -0.861 175.773 176.600 0.056 0.000 1.129 113 E CA -0.281 56.140 56.400 0.036 0.000 0.904 113 E CB -0.296 29.423 29.700 0.032 0.000 1.077 113 E HN 0.620 nan 8.360 nan 0.000 0.407 114 L N 3.722 124.981 121.223 0.059 0.000 2.700 114 L HA -0.028 4.312 4.340 -0.000 0.000 0.272 114 L C 0.423 177.359 176.870 0.109 0.000 1.176 114 L CA 0.597 55.490 54.840 0.088 0.000 0.961 114 L CB -0.097 42.006 42.059 0.074 0.000 1.249 114 L HN 0.608 nan 8.230 nan 0.000 0.487 115 S N 0.956 116.735 115.700 0.133 0.000 2.776 115 S HA 0.376 4.846 4.470 -0.000 0.000 0.306 115 S C 0.464 175.118 174.600 0.090 0.000 1.114 115 S CA -0.868 57.412 58.200 0.133 0.000 0.973 115 S CB 1.001 64.318 63.200 0.194 0.000 1.250 115 S HN 0.522 nan 8.310 nan 0.000 0.549 116 D N -0.264 120.128 120.400 -0.013 0.000 2.371 116 D HA 0.146 4.786 4.640 -0.000 0.000 0.234 116 D C 0.010 175.936 176.300 -0.624 0.000 1.049 116 D CA 0.890 54.697 54.000 -0.322 0.000 0.907 116 D CB -0.314 40.207 40.800 -0.465 0.000 0.891 116 D HN 0.592 nan 8.370 nan 0.000 0.531 117 Y N -1.186 119.124 120.300 0.017 0.000 2.437 117 Y HA 0.345 4.895 4.550 0.000 0.000 0.266 117 Y C 0.758 176.683 175.900 0.043 0.000 1.077 117 Y CA -0.328 57.774 58.100 0.003 0.000 1.235 117 Y CB 1.120 39.578 38.460 -0.003 0.000 1.303 117 Y HN -0.172 nan 8.280 nan 0.000 0.536 118 I N 1.337 122.034 120.570 0.212 0.000 2.442 118 I HA 0.245 4.415 4.170 -0.000 0.000 0.279 118 I C -1.018 175.240 176.117 0.234 0.000 1.081 118 I CA -0.183 61.233 61.300 0.194 0.000 1.197 118 I CB 0.337 38.431 38.000 0.156 0.000 1.394 118 I HN 0.114 nan 8.210 nan 0.000 0.488 119 H N 6.728 125.893 119.070 0.160 0.000 2.771 119 H HA 0.498 5.054 4.556 -0.000 0.000 0.361 119 H C -2.713 172.851 175.328 0.393 0.000 1.108 119 H CA -1.524 54.652 56.048 0.213 0.000 1.201 119 H CB 2.782 32.652 29.762 0.181 0.000 1.681 119 H HN 0.170 nan 8.280 nan 0.000 0.534 120 P HA 0.069 nan 4.420 nan 0.000 0.274 120 P C -0.711 176.592 177.300 0.004 0.000 1.256 120 P CA -0.296 62.866 63.100 0.103 0.000 0.795 120 P CB 1.702 33.357 31.700 -0.075 0.000 1.038 121 V N 0.428 120.135 119.914 -0.345 0.000 2.994 121 V HA 0.367 4.487 4.120 -0.000 0.000 0.318 121 V C 0.062 175.908 176.094 -0.413 0.000 1.085 121 V CA -0.576 61.208 62.300 -0.860 0.000 0.998 121 V CB 1.749 32.717 31.823 -1.424 0.000 1.063 121 V HN 0.726 nan 8.190 nan 0.000 0.447 122 C N 3.233 122.313 119.300 -0.366 0.000 2.345 122 C HA 0.619 5.079 4.460 -0.000 0.000 0.369 122 C C 0.042 174.923 174.990 -0.181 0.000 1.273 122 C CA -0.770 58.124 59.018 -0.206 0.000 2.310 122 C CB 0.534 28.184 27.740 -0.149 0.000 2.219 122 C HN 0.731 nan 8.230 nan 0.000 0.587 123 L N 1.947 123.095 121.223 -0.125 0.000 2.330 123 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 123 L C -1.957 174.862 176.870 -0.086 0.000 1.013 123 L CA -1.314 53.463 54.840 -0.106 0.000 0.816 123 L CB 1.308 43.309 42.059 -0.097 0.000 1.287 123 L HN 0.556 nan 8.230 nan 0.000 0.435 124 P HA 0.147 nan 4.420 nan 0.000 0.276 124 P C -0.967 176.302 177.300 -0.051 0.000 1.230 124 P CA -0.293 62.771 63.100 -0.059 0.000 0.776 124 P CB 1.124 32.793 31.700 -0.052 0.000 0.888 125 D N 1.617 121.991 120.400 -0.044 0.000 2.376 125 D HA 0.034 4.674 4.640 -0.000 0.000 0.268 125 D C 0.569 176.849 176.300 -0.033 0.000 1.252 125 D CA -0.094 53.884 54.000 -0.036 0.000 1.041 125 D CB 0.849 41.632 40.800 -0.029 0.000 1.109 125 D HN 0.423 nan 8.370 nan 0.000 0.552 126 K N 0.211 120.595 120.400 -0.027 0.000 2.699 126 K HA 0.026 4.346 4.320 -0.000 0.000 0.210 126 K C 0.387 176.976 176.600 -0.018 0.000 1.076 126 K CA 0.157 56.430 56.287 -0.024 0.000 1.109 126 K CB 0.390 32.878 32.500 -0.020 0.000 0.862 126 K HN 0.136 nan 8.250 nan 0.000 0.470 127 Q N -0.900 118.889 119.800 -0.018 0.000 2.398 127 Q HA 0.111 4.451 4.340 -0.000 0.000 0.238 127 Q C -0.668 175.324 176.000 -0.012 0.000 0.761 127 Q CA 0.501 56.298 55.803 -0.010 0.000 0.960 127 Q CB 1.030 29.764 28.738 -0.006 0.000 1.288 127 Q HN 0.139 nan 8.270 nan 0.000 0.503 128 T N 1.519 116.061 114.554 -0.020 0.000 2.752 128 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 128 T C 0.295 174.975 174.700 -0.033 0.000 0.923 128 T CA 0.241 62.328 62.100 -0.022 0.000 1.112 128 T CB 1.196 70.047 68.868 -0.028 0.000 0.884 128 T HN 0.300 nan 8.240 nan 0.000 0.525 129 L N 1.581 122.820 121.223 0.028 0.000 2.099 129 L HA -0.144 4.196 4.340 -0.000 0.000 0.484 129 L C 0.539 177.512 176.870 0.172 0.000 0.718 129 L CA 0.982 55.911 54.840 0.148 0.000 3.119 129 L CB -1.116 40.973 42.059 0.050 0.000 0.745 129 L HN 0.699 nan 8.230 nan 0.000 0.741 130 L N 1.295 122.465 121.223 -0.087 0.000 2.404 130 L HA 0.238 4.578 4.340 -0.000 0.000 0.277 130 L C -0.122 176.576 176.870 -0.287 0.000 1.184 130 L CA 0.406 55.181 54.840 -0.108 0.000 1.013 130 L CB -0.332 41.666 42.059 -0.101 0.000 1.318 130 L HN 0.228 nan 8.230 nan 0.000 0.435 131 H N 1.242 120.227 119.070 -0.142 0.000 2.759 131 H HA 0.471 5.027 4.556 -0.000 0.000 0.354 131 H C -0.006 175.021 175.328 -0.501 0.000 1.074 131 H CA -0.952 54.810 56.048 -0.477 0.000 1.226 131 H CB 1.732 30.864 29.762 -1.050 0.000 1.648 131 H HN 0.622 nan 8.280 nan 0.000 0.529 132 A N 2.098 124.815 122.820 -0.171 0.000 2.587 132 A HA 0.335 4.655 4.320 -0.000 0.000 0.235 132 A C 1.559 179.031 177.584 -0.187 0.000 1.044 132 A CA 1.260 53.219 52.037 -0.130 0.000 0.754 132 A CB -0.780 18.166 19.000 -0.090 0.000 0.968 132 A HN 1.221 nan 8.150 nan 0.000 0.509 133 G N 1.304 110.070 108.800 -0.056 0.000 2.317 133 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.227 133 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.227 133 G C 0.093 175.109 174.900 0.193 0.000 1.042 133 G CA 0.134 45.251 45.100 0.027 0.000 0.623 133 G HN 0.771 nan 8.290 nan 0.000 0.509 134 F N 3.003 122.988 119.950 0.058 0.000 2.543 134 F HA 0.478 5.005 4.527 -0.000 0.000 0.375 134 F C 1.250 177.073 175.800 0.039 0.000 1.075 134 F CA -0.603 57.429 58.000 0.054 0.000 1.225 134 F CB 0.593 39.636 39.000 0.071 0.000 1.099 134 F HN 0.086 nan 8.300 nan 0.000 0.561 135 K N 1.458 121.987 120.400 0.215 0.000 2.107 135 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 135 K C 0.552 177.212 176.600 0.101 0.000 1.012 135 K CA -0.382 55.980 56.287 0.124 0.000 0.920 135 K CB 0.881 33.431 32.500 0.083 0.000 1.033 135 K HN 0.805 nan 8.250 nan 0.000 0.478 136 G N 0.318 109.166 108.800 0.080 0.000 2.818 136 G HA2 0.504 4.464 3.960 -0.000 0.000 0.286 136 G HA3 0.504 4.464 3.960 -0.000 0.000 0.286 136 G C -1.399 173.539 174.900 0.062 0.000 1.364 136 G CA -0.612 44.531 45.100 0.071 0.000 0.938 136 G HN 0.422 nan 8.290 nan 0.000 0.490 137 R N -0.187 120.354 120.500 0.069 0.000 2.476 137 R HA 0.571 4.911 4.340 -0.000 0.000 0.305 137 R C -1.506 174.833 176.300 0.066 0.000 0.965 137 R CA -0.385 55.752 56.100 0.063 0.000 0.867 137 R CB 2.017 32.360 30.300 0.073 0.000 1.176 137 R HN 0.309 nan 8.270 nan 0.000 0.447 138 V N 3.264 123.204 119.914 0.042 0.000 2.495 138 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 138 V C 0.056 176.149 176.094 -0.003 0.000 1.031 138 V CA -0.658 61.663 62.300 0.036 0.000 0.871 138 V CB 1.805 33.650 31.823 0.036 0.000 0.988 138 V HN 0.935 nan 8.190 nan 0.000 0.432 139 T N 0.591 115.131 114.554 -0.023 0.000 2.893 139 T HA 0.939 5.289 4.350 -0.000 0.000 0.291 139 T C -0.240 174.371 174.700 -0.149 0.000 1.028 139 T CA -0.370 61.661 62.100 -0.115 0.000 0.995 139 T CB 2.027 70.805 68.868 -0.150 0.000 1.051 139 T HN 1.532 nan 8.240 nan 0.000 0.470 140 G N 0.893 109.529 108.800 -0.274 0.000 2.402 140 G HA2 0.381 4.341 3.960 -0.000 0.000 0.301 140 G HA3 0.381 4.341 3.960 -0.000 0.000 0.301 140 G C -1.662 173.106 174.900 -0.220 0.000 1.615 140 G CA -1.088 43.873 45.100 -0.233 0.000 0.889 140 G HN 0.719 nan 8.290 nan 0.000 0.647 141 W N 0.978 122.290 121.300 0.019 0.000 2.331 141 W HA 0.634 5.295 4.660 0.000 0.000 0.306 141 W C 0.567 177.106 176.519 0.033 0.000 1.162 141 W CA 0.363 57.716 57.345 0.012 0.000 1.232 141 W CB 1.704 31.171 29.460 0.013 0.000 1.235 141 W HN 1.219 nan 8.180 nan 0.000 0.479 142 G N 2.268 111.195 108.800 0.212 0.000 2.384 142 G HA2 0.011 3.971 3.960 -0.000 0.000 0.300 142 G HA3 0.011 3.971 3.960 -0.000 0.000 0.300 142 G C -0.970 173.992 174.900 0.104 0.000 1.582 142 G CA -1.341 43.851 45.100 0.153 0.000 0.875 142 G HN 0.306 nan 8.290 nan 0.000 0.628 143 N N -0.200 118.554 118.700 0.091 0.000 1.361 143 N HA -0.155 4.585 4.740 -0.000 0.000 0.405 143 N C 1.496 177.043 175.510 0.062 0.000 1.165 143 N CA 0.752 53.846 53.050 0.073 0.000 0.746 143 N CB 0.387 38.916 38.487 0.070 0.000 0.945 143 N HN 0.609 nan 8.380 nan 0.000 0.560 144 R N 1.327 121.861 120.500 0.056 0.000 2.280 144 R HA 0.096 4.436 4.340 -0.000 0.000 0.195 144 R C 0.755 177.081 176.300 0.043 0.000 0.935 144 R CA 0.507 56.634 56.100 0.045 0.000 1.033 144 R CB 0.247 30.573 30.300 0.043 0.000 0.964 144 R HN 0.672 nan 8.270 nan 0.000 0.489 145 R N -1.193 119.336 120.500 0.048 0.000 3.015 145 R HA 0.276 4.616 4.340 -0.000 0.000 0.258 145 R C 0.116 176.448 176.300 0.054 0.000 1.172 145 R CA -0.843 55.286 56.100 0.047 0.000 1.003 145 R CB 0.620 30.948 30.300 0.047 0.000 1.326 145 R HN -0.291 nan 8.270 nan 0.000 0.449 146 E N 0.364 120.596 120.200 0.054 0.000 2.021 146 E HA 0.057 4.407 4.350 -0.000 0.000 0.189 146 E C -0.101 176.549 176.600 0.084 0.000 0.980 146 E CA 2.026 58.462 56.400 0.059 0.000 0.803 146 E CB 0.065 29.792 29.700 0.046 0.000 0.766 146 E HN 0.746 nan 8.360 nan 0.000 0.449 147 T N -1.009 113.603 114.554 0.097 0.000 4.947 147 T HA -0.231 4.119 4.350 -0.000 0.000 0.160 147 T C -0.399 174.439 174.700 0.230 0.000 1.732 147 T CA 0.199 62.389 62.100 0.150 0.000 1.222 147 T CB -1.486 67.469 68.868 0.145 0.000 2.611 147 T HN 0.515 nan 8.240 nan 0.000 0.222 148 W N 3.687 124.996 121.300 0.014 0.000 2.493 148 W HA 0.289 4.949 4.660 -0.000 0.000 0.337 148 W C 0.521 177.046 176.519 0.010 0.000 1.234 148 W CA 1.642 58.994 57.345 0.012 0.000 1.286 148 W CB 0.070 29.536 29.460 0.011 0.000 1.188 148 W HN 0.904 nan 8.180 nan 0.000 0.564 149 T N 0.000 114.179 114.554 -0.625 0.000 3.816 149 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 149 T CA 0.000 61.878 62.100 -0.370 0.000 1.349 149 T CB 0.000 68.630 68.868 -0.397 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658