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 3alq_1_E DATA FIRST_RESID 9 DATA SEQUENCE SDMPVAHVVA NPQAEGQLQW LNRRANALLA NGVELRDNQL VVPSEGLYLI DATA SEQUENCE YSQVLFSGQG cPSTHVLLTH TISRIAVSYQ TPVNLLSAIR SPcQXXXXXX DATA SEQUENCE XXANPWYEPI YLGGVFQLEP GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.598 174.600 -0.003 0.000 1.055 9 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 9 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 10 D N -0.652 119.744 120.400 -0.006 0.000 2.502 10 D HA 0.236 4.876 4.640 0.000 0.000 0.232 10 D C 0.216 176.512 176.300 -0.007 0.000 1.137 10 D CA -0.066 53.931 54.000 -0.005 0.000 0.827 10 D CB -0.037 40.759 40.800 -0.006 0.000 1.141 10 D HN 0.311 nan 8.370 nan 0.000 0.517 11 M N 1.731 121.322 119.600 -0.015 0.000 2.243 11 M HA 0.290 4.770 4.480 0.000 0.000 0.341 11 M C -2.371 173.925 176.300 -0.007 0.000 1.130 11 M CA -2.149 53.134 55.300 -0.028 0.000 1.162 11 M CB 0.232 32.800 32.600 -0.052 0.000 1.497 11 M HN -0.256 nan 8.290 nan 0.000 0.456 12 P HA 0.150 nan 4.420 nan 0.000 0.266 12 P C -0.736 176.609 177.300 0.074 0.000 1.215 12 P CA -0.007 63.133 63.100 0.067 0.000 0.763 12 P CB 0.519 32.321 31.700 0.170 0.000 0.806 13 V N 2.664 122.605 119.914 0.047 0.000 3.147 13 V HA 0.882 5.002 4.120 0.000 0.000 0.306 13 V C -1.713 174.377 176.094 -0.007 0.000 1.209 13 V CA -0.837 61.482 62.300 0.032 0.000 1.023 13 V CB 2.265 34.108 31.823 0.034 0.000 1.059 13 V HN 0.616 nan 8.190 nan 0.000 0.435 14 A N 3.029 125.822 122.820 -0.045 0.000 2.555 14 A HA 0.764 5.084 4.320 0.000 0.000 0.297 14 A C -1.608 175.928 177.584 -0.080 0.000 1.060 14 A CA -0.222 51.760 52.037 -0.092 0.000 0.710 14 A CB 1.341 20.215 19.000 -0.210 0.000 1.282 14 A HN 1.532 nan 8.150 nan 0.000 0.399 15 H N 1.383 120.400 119.070 -0.090 0.000 2.651 15 H HA 0.501 5.057 4.556 0.000 0.000 0.252 15 H C -0.484 174.864 175.328 0.033 0.000 1.365 15 H CA -0.305 55.733 56.048 -0.017 0.000 1.539 15 H CB 0.761 30.585 29.762 0.104 0.000 1.621 15 H HN 0.917 nan 8.280 nan 0.000 0.526 16 V N 2.388 122.235 119.914 -0.110 0.000 2.834 16 V HA 0.627 4.748 4.120 0.000 0.000 0.301 16 V C 0.267 176.526 176.094 0.276 0.000 1.066 16 V CA -0.223 62.130 62.300 0.088 0.000 1.052 16 V CB 1.174 33.041 31.823 0.073 0.000 1.021 16 V HN 0.433 nan 8.190 nan 0.000 0.480 17 V N 0.641 120.796 119.914 0.401 0.000 2.960 17 V HA 0.980 5.100 4.120 0.000 0.000 0.315 17 V C 0.387 176.705 176.094 0.374 0.000 1.087 17 V CA -0.567 62.002 62.300 0.448 0.000 0.982 17 V CB 1.290 33.304 31.823 0.318 0.000 1.039 17 V HN 1.699 nan 8.190 nan 0.000 0.437 18 A N 2.185 125.137 122.820 0.220 0.000 2.450 18 A HA 0.392 4.712 4.320 0.000 0.000 0.255 18 A C 0.446 177.875 177.584 -0.259 0.000 1.096 18 A CA -0.105 51.843 52.037 -0.148 0.000 0.778 18 A CB -0.369 18.551 19.000 -0.133 0.000 1.031 18 A HN 1.053 nan 8.150 nan 0.000 0.494 19 N N 3.389 121.870 118.700 -0.366 0.000 2.406 19 N HA 0.125 4.865 4.740 0.000 0.000 0.274 19 N C -1.816 173.323 175.510 -0.618 0.000 1.249 19 N CA -1.834 51.007 53.050 -0.349 0.000 0.951 19 N CB 0.698 39.028 38.487 -0.262 0.000 1.241 19 N HN 0.234 nan 8.380 nan 0.000 0.485 20 P HA -0.120 nan 4.420 nan 0.000 0.218 20 P C 0.641 177.786 177.300 -0.258 0.000 1.148 20 P CA 1.200 64.071 63.100 -0.382 0.000 0.822 20 P CB 0.323 31.981 31.700 -0.069 0.000 0.784 21 Q N -1.095 118.592 119.800 -0.189 0.000 2.403 21 Q HA 0.190 4.530 4.340 0.000 0.000 0.203 21 Q C 0.808 176.736 176.000 -0.120 0.000 0.932 21 Q CA 0.251 55.993 55.803 -0.102 0.000 0.945 21 Q CB -0.182 28.516 28.738 -0.066 0.000 1.045 21 Q HN 0.134 nan 8.270 nan 0.000 0.511 22 A N 2.527 125.214 122.820 -0.220 0.000 3.016 22 A HA 0.266 4.586 4.320 0.000 0.000 0.303 22 A C 0.252 177.749 177.584 -0.146 0.000 1.507 22 A CA -0.589 51.340 52.037 -0.180 0.000 1.196 22 A CB -0.359 18.514 19.000 -0.212 0.000 1.169 22 A HN 0.232 nan 8.150 nan 0.000 0.544 23 E N 0.334 120.528 120.200 -0.011 0.000 2.345 23 E HA 0.548 4.898 4.350 0.000 0.000 0.259 23 E C 0.907 177.552 176.600 0.075 0.000 1.117 23 E CA -0.341 56.139 56.400 0.133 0.000 0.913 23 E CB 0.586 30.358 29.700 0.120 0.000 1.057 23 E HN 0.987 nan 8.360 nan 0.000 0.432 24 G N 0.833 109.688 108.800 0.092 0.000 2.245 24 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 24 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 24 G C 0.044 174.970 174.900 0.044 0.000 0.985 24 G CA 0.939 46.062 45.100 0.039 0.000 0.625 24 G HN 0.828 nan 8.290 nan 0.000 0.536 25 Q N -1.554 118.279 119.800 0.054 0.000 2.565 25 Q HA 0.793 5.133 4.340 0.000 0.000 0.294 25 Q C -1.482 174.500 176.000 -0.030 0.000 1.005 25 Q CA -1.329 54.478 55.803 0.005 0.000 0.771 25 Q CB 1.840 30.558 28.738 -0.032 0.000 1.486 25 Q HN 0.571 nan 8.270 nan 0.000 0.422 26 L N 1.742 122.890 121.223 -0.125 0.000 2.295 26 L HA 0.382 4.722 4.340 0.000 0.000 0.281 26 L C -1.244 175.354 176.870 -0.454 0.000 1.018 26 L CA 0.071 54.721 54.840 -0.317 0.000 0.841 26 L CB 1.416 43.262 42.059 -0.355 0.000 1.218 26 L HN 0.760 nan 8.230 nan 0.000 0.424 27 Q N 4.823 124.340 119.800 -0.472 0.000 2.339 27 Q HA 0.282 4.622 4.340 0.000 0.000 0.268 27 Q C -1.602 174.219 176.000 -0.298 0.000 1.027 27 Q CA -0.618 54.986 55.803 -0.332 0.000 0.759 27 Q CB 0.758 29.384 28.738 -0.187 0.000 1.244 27 Q HN 0.678 nan 8.270 nan 0.000 0.464 28 W N 4.782 126.092 121.300 0.017 0.000 2.216 28 W HA 0.362 5.022 4.660 0.000 0.000 0.326 28 W C -0.280 176.253 176.519 0.024 0.000 1.319 28 W CA -0.424 56.948 57.345 0.045 0.000 1.213 28 W CB 0.535 30.061 29.460 0.111 0.000 1.171 28 W HN 0.405 nan 8.180 nan 0.000 0.557 29 L N 3.480 124.869 121.223 0.277 0.000 2.354 29 L HA 0.402 4.742 4.340 0.000 0.000 0.264 29 L C 0.775 177.740 176.870 0.157 0.000 1.008 29 L CA -0.941 53.994 54.840 0.158 0.000 0.819 29 L CB 1.868 43.978 42.059 0.085 0.000 1.339 29 L HN 0.586 nan 8.230 nan 0.000 0.420 30 N N 0.299 119.063 118.700 0.106 0.000 2.317 30 N HA 0.003 4.743 4.740 0.000 0.000 0.199 30 N C 0.527 176.081 175.510 0.073 0.000 1.145 30 N CA -0.210 52.894 53.050 0.090 0.000 0.882 30 N CB 0.440 38.964 38.487 0.061 0.000 1.113 30 N HN 0.469 nan 8.380 nan 0.000 0.486 31 R N 1.248 121.784 120.500 0.059 0.000 3.701 31 R HA 0.286 4.626 4.340 0.000 0.000 0.210 31 R C -0.479 175.848 176.300 0.046 0.000 1.598 31 R CA -0.064 56.062 56.100 0.045 0.000 1.427 31 R CB 0.087 30.407 30.300 0.033 0.000 1.339 31 R HN 0.064 nan 8.270 nan 0.000 0.720 32 R N 0.136 120.669 120.500 0.056 0.000 2.680 32 R HA 0.370 4.710 4.340 0.000 0.000 0.269 32 R C -0.869 175.462 176.300 0.051 0.000 1.026 32 R CA -1.126 55.006 56.100 0.053 0.000 0.889 32 R CB 1.184 31.525 30.300 0.069 0.000 1.241 32 R HN 0.360 nan 8.270 nan 0.000 0.463 33 A N 1.708 124.551 122.820 0.039 0.000 2.531 33 A HA 0.140 4.460 4.320 0.000 0.000 0.236 33 A C 0.541 178.143 177.584 0.030 0.000 1.062 33 A CA 0.462 52.515 52.037 0.028 0.000 0.760 33 A CB -0.123 18.889 19.000 0.019 0.000 0.995 33 A HN 0.847 nan 8.150 nan 0.000 0.501 34 N N -1.836 116.870 118.700 0.009 0.000 2.900 34 N HA -0.206 4.534 4.740 0.000 0.000 0.240 34 N C 0.208 175.715 175.510 -0.004 0.000 0.953 34 N CA 1.453 54.489 53.050 -0.023 0.000 0.950 34 N CB -1.804 36.662 38.487 -0.035 0.000 1.102 34 N HN 1.277 nan 8.380 nan 0.000 0.593 35 A N 0.368 123.228 122.820 0.067 0.000 2.269 35 A HA 0.848 5.168 4.320 0.000 0.000 0.319 35 A C 0.051 177.693 177.584 0.098 0.000 1.110 35 A CA -0.310 51.813 52.037 0.144 0.000 0.847 35 A CB 1.075 20.171 19.000 0.161 0.000 1.161 35 A HN 0.156 nan 8.150 nan 0.000 0.497 36 L N 0.183 121.481 121.223 0.124 0.000 2.424 36 L HA 0.694 5.034 4.340 0.000 0.000 0.258 36 L C -1.600 175.297 176.870 0.044 0.000 0.995 36 L CA -0.753 54.131 54.840 0.073 0.000 0.821 36 L CB 2.430 44.534 42.059 0.075 0.000 1.383 36 L HN 0.647 nan 8.230 nan 0.000 0.410 37 L N 2.988 124.224 121.223 0.023 0.000 2.929 37 L HA 0.751 5.091 4.340 0.000 0.000 0.246 37 L C -1.344 175.530 176.870 0.006 0.000 0.960 37 L CA 0.261 55.103 54.840 0.002 0.000 1.056 37 L CB 1.172 43.233 42.059 0.002 0.000 1.437 37 L HN 0.740 nan 8.230 nan 0.000 0.514 38 A N 2.948 125.770 122.820 0.004 0.000 2.564 38 A HA 0.746 5.066 4.320 0.000 0.000 0.291 38 A C -0.335 177.256 177.584 0.011 0.000 1.102 38 A CA -0.119 51.923 52.037 0.008 0.000 0.660 38 A CB 1.009 20.015 19.000 0.010 0.000 1.283 38 A HN 0.806 nan 8.150 nan 0.000 0.430 39 N N -0.791 117.916 118.700 0.012 0.000 2.754 39 N HA -0.152 4.588 4.740 0.000 0.000 0.248 39 N C 0.929 176.452 175.510 0.022 0.000 1.093 39 N CA 2.850 55.909 53.050 0.015 0.000 0.699 39 N CB -1.382 37.114 38.487 0.015 0.000 1.016 39 N HN 2.429 nan 8.380 nan 0.000 0.552 40 G N -2.908 105.902 108.800 0.017 0.000 2.376 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.208 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.208 40 G C -0.089 174.816 174.900 0.007 0.000 1.032 40 G CA -0.108 45.003 45.100 0.017 0.000 0.641 40 G HN 0.568 nan 8.290 nan 0.000 0.503 41 V N 3.200 123.117 119.914 0.005 0.000 2.540 41 V HA 0.424 4.544 4.120 0.000 0.000 0.297 41 V C 0.359 176.435 176.094 -0.031 0.000 1.024 41 V CA 0.226 62.511 62.300 -0.025 0.000 1.105 41 V CB 1.204 33.002 31.823 -0.042 0.000 0.938 41 V HN 0.421 nan 8.190 nan 0.000 0.482 42 E N 3.675 123.852 120.200 -0.039 0.000 2.249 42 E HA 0.571 4.921 4.350 0.000 0.000 0.263 42 E C -0.989 175.593 176.600 -0.030 0.000 0.950 42 E CA -1.089 55.296 56.400 -0.025 0.000 0.827 42 E CB 2.762 32.454 29.700 -0.015 0.000 1.220 42 E HN 0.416 nan 8.360 nan 0.000 0.411 43 L N 1.950 123.169 121.223 -0.007 0.000 2.366 43 L HA 0.336 4.676 4.340 0.000 0.000 0.266 43 L C -0.959 175.931 176.870 0.033 0.000 1.010 43 L CA -0.092 54.756 54.840 0.014 0.000 0.879 43 L CB 0.278 42.356 42.059 0.032 0.000 1.228 43 L HN 0.362 nan 8.230 nan 0.000 0.439 44 R N 3.700 124.220 120.500 0.033 0.000 2.621 44 R HA 0.438 4.778 4.340 0.000 0.000 0.292 44 R C -0.887 175.442 176.300 0.049 0.000 0.969 44 R CA -0.833 55.288 56.100 0.035 0.000 0.887 44 R CB 1.663 31.974 30.300 0.019 0.000 1.180 44 R HN 0.525 nan 8.270 nan 0.000 0.450 45 D N 1.975 122.404 120.400 0.050 0.000 2.689 45 D HA -0.206 4.434 4.640 0.000 0.000 0.237 45 D C -0.042 176.312 176.300 0.090 0.000 1.148 45 D CA 1.064 55.097 54.000 0.055 0.000 0.656 45 D CB -0.835 39.989 40.800 0.040 0.000 1.050 45 D HN 0.835 nan 8.370 nan 0.000 0.426 46 N N -0.511 118.264 118.700 0.124 0.000 2.681 46 N HA -0.272 4.468 4.740 0.000 0.000 0.250 46 N C -0.764 174.915 175.510 0.281 0.000 1.133 46 N CA 1.683 54.870 53.050 0.229 0.000 0.732 46 N CB -0.379 38.222 38.487 0.190 0.000 1.107 46 N HN 0.656 nan 8.380 nan 0.000 0.559 47 Q N -0.432 119.467 119.800 0.166 0.000 2.413 47 Q HA 0.587 4.927 4.340 0.000 0.000 0.276 47 Q C -0.389 175.646 176.000 0.057 0.000 1.099 47 Q CA -0.887 54.994 55.803 0.131 0.000 0.814 47 Q CB 1.657 30.442 28.738 0.077 0.000 1.379 47 Q HN 0.177 nan 8.270 nan 0.000 0.436 48 L N 1.522 122.753 121.223 0.012 0.000 2.292 48 L HA 0.491 4.831 4.340 0.000 0.000 0.284 48 L C -0.693 176.117 176.870 -0.100 0.000 1.065 48 L CA -0.893 53.881 54.840 -0.110 0.000 0.806 48 L CB 1.100 42.982 42.059 -0.295 0.000 1.175 48 L HN 0.293 nan 8.230 nan 0.000 0.431 49 V N 3.982 123.838 119.914 -0.096 0.000 2.350 49 V HA 0.199 4.319 4.120 0.000 0.000 0.285 49 V C 0.269 176.294 176.094 -0.114 0.000 1.014 49 V CA -0.774 61.473 62.300 -0.089 0.000 0.831 49 V CB 1.668 33.462 31.823 -0.048 0.000 1.000 49 V HN 0.448 nan 8.190 nan 0.000 0.433 50 V N 8.031 127.844 119.914 -0.169 0.000 2.557 50 V HA 0.068 4.188 4.120 0.000 0.000 0.301 50 V C -1.148 174.898 176.094 -0.079 0.000 1.026 50 V CA -0.371 61.803 62.300 -0.210 0.000 1.137 50 V CB 0.803 32.421 31.823 -0.342 0.000 0.917 50 V HN 0.777 nan 8.190 nan 0.000 0.484 51 P HA 0.054 nan 4.420 nan 0.000 0.226 51 P C 0.235 177.565 177.300 0.051 0.000 1.161 51 P CA 0.666 63.781 63.100 0.024 0.000 0.804 51 P CB 0.377 32.104 31.700 0.044 0.000 0.829 52 S N -2.275 113.487 115.700 0.103 0.000 2.547 52 S HA 0.328 4.798 4.470 0.000 0.000 0.270 52 S C -0.642 174.069 174.600 0.186 0.000 1.150 52 S CA -0.952 57.317 58.200 0.115 0.000 0.850 52 S CB 1.479 64.737 63.200 0.096 0.000 1.118 52 S HN -0.010 nan 8.310 nan 0.000 0.461 53 E N 0.386 120.664 120.200 0.130 0.000 2.468 53 E HA 0.435 4.785 4.350 0.000 0.000 0.263 53 E C 0.521 177.230 176.600 0.181 0.000 1.192 53 E CA 1.020 57.508 56.400 0.146 0.000 1.016 53 E CB -0.019 29.730 29.700 0.083 0.000 0.980 53 E HN 1.512 nan 8.360 nan 0.000 0.467 54 G N 0.384 109.285 108.800 0.168 0.000 2.357 54 G HA2 -0.050 3.910 3.960 0.000 0.000 0.643 54 G HA3 -0.050 3.910 3.960 0.000 0.000 0.643 54 G C -1.086 173.885 174.900 0.119 0.000 1.358 54 G CA -0.606 44.537 45.100 0.071 0.000 0.986 54 G HN 0.506 nan 8.290 nan 0.000 0.620 55 L N -0.134 121.089 121.223 -0.001 0.000 2.417 55 L HA 0.566 4.906 4.340 0.000 0.000 0.268 55 L C -0.373 176.458 176.870 -0.066 0.000 1.158 55 L CA -0.321 54.551 54.840 0.052 0.000 0.819 55 L CB 0.703 42.767 42.059 0.009 0.000 1.112 55 L HN 0.550 nan 8.230 nan 0.000 0.458 56 Y N 2.059 122.402 120.300 0.073 0.000 2.354 56 Y HA 0.284 4.834 4.550 0.000 0.000 0.330 56 Y C -0.268 175.701 175.900 0.115 0.000 1.011 56 Y CA -0.862 57.281 58.100 0.071 0.000 1.099 56 Y CB 1.899 40.389 38.460 0.049 0.000 1.179 56 Y HN 0.314 nan 8.280 nan 0.000 0.442 57 L N 5.628 126.980 121.223 0.215 0.000 2.477 57 L HA 0.382 4.723 4.340 0.000 0.000 0.272 57 L C -0.850 176.162 176.870 0.236 0.000 1.157 57 L CA 0.315 55.297 54.840 0.237 0.000 0.889 57 L CB -0.358 41.837 42.059 0.226 0.000 1.158 57 L HN 0.471 nan 8.230 nan 0.000 0.473 58 I N 7.271 128.004 120.570 0.272 0.000 2.418 58 I HA 0.365 4.535 4.170 0.000 0.000 0.287 58 I C -0.988 175.238 176.117 0.182 0.000 1.008 58 I CA -0.771 60.603 61.300 0.124 0.000 1.104 58 I CB 1.133 39.203 38.000 0.117 0.000 1.264 58 I HN 0.659 nan 8.210 nan 0.000 0.438 59 Y N 3.709 124.080 120.300 0.118 0.000 2.638 59 Y HA 0.864 5.414 4.550 0.000 0.000 0.339 59 Y C -0.628 175.304 175.900 0.053 0.000 1.084 59 Y CA -1.587 56.542 58.100 0.048 0.000 1.068 59 Y CB 1.818 40.370 38.460 0.154 0.000 1.294 59 Y HN 0.450 nan 8.280 nan 0.000 0.480 60 S N 0.867 116.626 115.700 0.098 0.000 2.580 60 S HA 0.369 4.839 4.470 0.000 0.000 0.281 60 S C -2.203 172.253 174.600 -0.240 0.000 1.129 60 S CA -0.718 57.515 58.200 0.054 0.000 0.862 60 S CB 1.576 64.819 63.200 0.071 0.000 1.090 60 S HN 1.094 nan 8.310 nan 0.000 0.451 61 Q N 2.699 122.200 119.800 -0.500 0.000 2.397 61 Q HA 0.798 5.138 4.340 0.000 0.000 0.275 61 Q C -1.280 174.474 176.000 -0.410 0.000 1.090 61 Q CA -0.817 54.728 55.803 -0.429 0.000 0.809 61 Q CB 2.051 30.508 28.738 -0.470 0.000 1.362 61 Q HN 0.879 nan 8.270 nan 0.000 0.431 62 V N 0.340 120.003 119.914 -0.418 0.000 3.141 62 V HA 0.815 4.936 4.120 0.000 0.000 0.312 62 V C -1.732 174.141 176.094 -0.368 0.000 1.157 62 V CA -0.984 61.037 62.300 -0.464 0.000 1.041 62 V CB 2.023 33.381 31.823 -0.774 0.000 1.071 62 V HN 0.745 nan 8.190 nan 0.000 0.441 63 L N 1.620 122.585 121.223 -0.429 0.000 2.409 63 L HA 0.795 5.135 4.340 0.000 0.000 0.272 63 L C -1.310 175.300 176.870 -0.433 0.000 0.980 63 L CA -0.244 54.434 54.840 -0.271 0.000 0.826 63 L CB 1.616 43.633 42.059 -0.069 0.000 1.268 63 L HN 0.694 nan 8.230 nan 0.000 0.407 64 F N 2.395 122.376 119.950 0.052 0.000 2.458 64 F HA 0.800 5.327 4.527 0.000 0.000 0.330 64 F C 0.350 176.137 175.800 -0.021 0.000 1.082 64 F CA -0.343 57.706 58.000 0.083 0.000 0.995 64 F CB 2.248 41.406 39.000 0.263 0.000 1.170 64 F HN 0.506 nan 8.300 nan 0.000 0.478 65 S N 0.563 116.177 115.700 -0.142 0.000 2.536 65 S HA 0.906 5.376 4.470 0.000 0.000 0.271 65 S C -0.867 173.012 174.600 -1.202 0.000 1.134 65 S CA -0.744 56.933 58.200 -0.871 0.000 0.897 65 S CB 1.640 64.276 63.200 -0.939 0.000 1.094 65 S HN 1.061 nan 8.310 nan 0.000 0.473 66 G N 0.337 107.813 108.800 -2.206 0.000 2.619 66 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 66 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 66 G C -0.252 174.043 174.900 -1.008 0.000 1.334 66 G CA -0.722 43.543 45.100 -1.392 0.000 0.934 66 G HN 0.647 nan 8.290 nan 0.000 0.476 67 Q N -0.488 119.061 119.800 -0.418 0.000 2.398 67 Q HA 0.385 4.725 4.340 0.000 0.000 0.204 67 Q C 0.968 176.940 176.000 -0.046 0.000 0.932 67 Q CA 1.184 56.854 55.803 -0.220 0.000 0.916 67 Q CB 0.335 28.992 28.738 -0.136 0.000 1.024 67 Q HN 0.872 nan 8.270 nan 0.000 0.504 68 G N -2.150 106.699 108.800 0.082 0.000 2.608 68 G HA2 0.417 4.377 3.960 0.000 0.000 0.291 68 G HA3 0.417 4.377 3.960 0.000 0.000 0.291 68 G C -1.646 173.483 174.900 0.383 0.000 1.425 68 G CA -0.622 44.607 45.100 0.216 0.000 0.787 68 G HN -0.008 nan 8.290 nan 0.000 0.484 69 c N 1.890 120.642 118.600 0.254 0.000 2.251 69 c HA 0.608 5.178 4.570 0.000 0.000 0.323 69 c C -1.579 172.572 174.090 0.102 0.000 1.241 69 c CA -0.956 55.475 56.329 0.170 0.000 1.601 69 c CB 0.180 42.723 42.510 0.054 0.000 2.251 69 c HN 0.584 nan 8.230 nan 0.000 0.488 70 P HA 0.124 nan 4.420 nan 0.000 0.270 70 P C 0.703 178.017 177.300 0.022 0.000 1.227 70 P CA 0.107 63.245 63.100 0.062 0.000 0.788 70 P CB 0.550 32.291 31.700 0.068 0.000 0.926 71 S N -1.252 114.456 115.700 0.013 0.000 2.584 71 S HA -0.025 4.445 4.470 0.000 0.000 0.240 71 S C 0.939 175.530 174.600 -0.015 0.000 0.975 71 S CA 0.951 59.154 58.200 0.005 0.000 0.949 71 S CB -0.902 62.301 63.200 0.006 0.000 0.761 71 S HN 0.781 nan 8.310 nan 0.000 0.536 72 T N 0.457 114.981 114.554 -0.050 0.000 2.934 72 T HA 0.292 4.642 4.350 0.000 0.000 0.283 72 T C -0.247 174.371 174.700 -0.137 0.000 1.005 72 T CA -0.941 61.069 62.100 -0.150 0.000 1.041 72 T CB 0.684 69.435 68.868 -0.195 0.000 1.042 72 T HN 0.392 nan 8.240 nan 0.000 0.505 73 H N 1.354 120.377 119.070 -0.077 0.000 3.008 73 H HA 0.438 4.994 4.556 0.000 0.000 0.268 73 H C -0.535 174.702 175.328 -0.151 0.000 1.323 73 H CA -0.727 55.251 56.048 -0.117 0.000 1.401 73 H CB -0.756 28.943 29.762 -0.105 0.000 1.556 73 H HN 0.313 nan 8.280 nan 0.000 0.502 74 V N 5.609 125.419 119.914 -0.174 0.000 2.555 74 V HA 0.067 4.187 4.120 0.000 0.000 0.286 74 V C 0.653 176.567 176.094 -0.300 0.000 1.044 74 V CA -0.229 61.916 62.300 -0.259 0.000 1.026 74 V CB 0.798 32.409 31.823 -0.354 0.000 0.981 74 V HN 0.624 nan 8.190 nan 0.000 0.480 75 L N 6.086 127.153 121.223 -0.259 0.000 2.342 75 L HA 0.653 4.993 4.340 0.000 0.000 0.271 75 L C -0.752 175.916 176.870 -0.336 0.000 1.008 75 L CA -0.662 54.025 54.840 -0.255 0.000 0.818 75 L CB 1.916 43.894 42.059 -0.135 0.000 1.296 75 L HN 0.416 nan 8.230 nan 0.000 0.427 76 L N 1.904 122.894 121.223 -0.388 0.000 2.349 76 L HA 0.528 4.868 4.340 0.000 0.000 0.278 76 L C -0.261 176.477 176.870 -0.220 0.000 0.996 76 L CA -0.483 54.038 54.840 -0.532 0.000 0.825 76 L CB 1.999 43.350 42.059 -1.180 0.000 1.243 76 L HN 0.599 nan 8.230 nan 0.000 0.412 77 T N -2.012 112.503 114.554 -0.065 0.000 2.823 77 T HA 0.549 4.899 4.350 0.000 0.000 0.279 77 T C -0.796 174.042 174.700 0.230 0.000 0.998 77 T CA -0.716 61.425 62.100 0.068 0.000 0.994 77 T CB 1.847 70.736 68.868 0.035 0.000 0.960 77 T HN 0.502 nan 8.240 nan 0.000 0.448 78 H N 1.010 120.143 119.070 0.104 0.000 2.609 78 H HA 0.646 5.202 4.556 0.000 0.000 0.344 78 H C -1.197 174.147 175.328 0.026 0.000 1.040 78 H CA -0.418 55.688 56.048 0.098 0.000 1.216 78 H CB 1.697 31.534 29.762 0.125 0.000 1.529 78 H HN 0.804 nan 8.280 nan 0.000 0.519 79 T N 6.668 121.080 114.554 -0.237 0.000 3.109 79 T HA 0.348 4.698 4.350 0.000 0.000 0.311 79 T C -0.239 174.271 174.700 -0.318 0.000 1.011 79 T CA -0.585 61.363 62.100 -0.253 0.000 1.026 79 T CB 0.514 69.323 68.868 -0.098 0.000 1.047 79 T HN 0.487 nan 8.240 nan 0.000 0.448 80 I N 3.955 124.318 120.570 -0.345 0.000 2.291 80 I HA 0.319 4.489 4.170 0.000 0.000 0.290 80 I C 0.765 176.743 176.117 -0.231 0.000 1.050 80 I CA -0.391 60.718 61.300 -0.319 0.000 1.245 80 I CB 0.791 38.607 38.000 -0.307 0.000 1.405 80 I HN 0.637 nan 8.210 nan 0.000 0.478 81 S N 6.823 122.416 115.700 -0.180 0.000 2.651 81 S HA 0.601 5.071 4.470 0.000 0.000 0.291 81 S C -0.341 174.181 174.600 -0.131 0.000 1.141 81 S CA -0.942 57.176 58.200 -0.136 0.000 1.027 81 S CB 2.357 65.508 63.200 -0.081 0.000 1.043 81 S HN 0.655 nan 8.310 nan 0.000 0.530 82 R N 1.454 121.882 120.500 -0.120 0.000 2.393 82 R HA 0.494 4.834 4.340 0.000 0.000 0.315 82 R C -1.310 174.969 176.300 -0.034 0.000 0.952 82 R CA -0.625 55.413 56.100 -0.103 0.000 0.842 82 R CB 0.621 30.831 30.300 -0.151 0.000 1.163 82 R HN 0.813 nan 8.270 nan 0.000 0.450 83 I N 4.644 125.201 120.570 -0.022 0.000 2.287 83 I HA 0.267 4.437 4.170 0.000 0.000 0.290 83 I C 0.309 176.433 176.117 0.012 0.000 1.069 83 I CA -0.400 60.906 61.300 0.011 0.000 1.237 83 I CB 1.359 39.361 38.000 0.002 0.000 1.418 83 I HN 0.616 nan 8.210 nan 0.000 0.481 84 A N 5.523 128.374 122.820 0.052 0.000 2.293 84 A HA 0.471 4.791 4.320 0.000 0.000 0.302 84 A C 1.042 178.657 177.584 0.052 0.000 1.119 84 A CA -0.509 51.557 52.037 0.048 0.000 0.823 84 A CB 1.147 20.191 19.000 0.074 0.000 1.097 84 A HN 0.520 nan 8.150 nan 0.000 0.491 85 V N 1.641 121.575 119.914 0.032 0.000 2.453 85 V HA -0.176 3.944 4.120 0.000 0.000 0.247 85 V C 2.506 178.624 176.094 0.039 0.000 1.048 85 V CA 2.551 64.865 62.300 0.023 0.000 1.049 85 V CB -0.790 31.041 31.823 0.014 0.000 0.672 85 V HN 1.037 nan 8.190 nan 0.000 0.457 86 S N -1.769 113.970 115.700 0.065 0.000 2.603 86 S HA -0.049 4.421 4.470 0.000 0.000 0.229 86 S C 0.314 175.014 174.600 0.166 0.000 0.972 86 S CA 0.441 58.694 58.200 0.088 0.000 0.935 86 S CB -0.353 62.897 63.200 0.082 0.000 0.769 86 S HN 0.670 nan 8.310 nan 0.000 0.536 87 Y N 1.231 121.529 120.300 -0.003 0.000 2.299 87 Y HA 0.251 4.801 4.550 0.000 0.000 0.327 87 Y C -1.090 174.805 175.900 -0.009 0.000 1.187 87 Y CA -0.596 57.501 58.100 -0.004 0.000 1.378 87 Y CB 0.538 38.997 38.460 -0.001 0.000 1.205 87 Y HN 0.077 nan 8.280 nan 0.000 0.441 88 Q N 5.004 124.716 119.800 -0.148 0.000 2.844 88 Q HA 0.359 4.699 4.340 0.000 0.000 0.235 88 Q C -0.715 175.215 176.000 -0.116 0.000 1.336 88 Q CA -0.031 55.722 55.803 -0.084 0.000 1.026 88 Q CB 0.450 29.143 28.738 -0.075 0.000 1.513 88 Q HN 0.625 nan 8.270 nan 0.000 0.577 89 T N -2.030 112.517 114.554 -0.012 0.000 2.957 89 T HA 0.358 4.708 4.350 0.000 0.000 0.336 89 T C -2.984 171.777 174.700 0.101 0.000 1.462 89 T CA -1.997 60.118 62.100 0.025 0.000 1.073 89 T CB 1.442 70.315 68.868 0.009 0.000 1.319 89 T HN -0.015 nan 8.240 nan 0.000 0.485 90 P HA 0.352 nan 4.420 nan 0.000 0.263 90 P C -0.960 176.371 177.300 0.050 0.000 1.195 90 P CA -0.302 62.819 63.100 0.035 0.000 0.762 90 P CB 0.370 32.078 31.700 0.013 0.000 0.799 91 V N 4.285 124.211 119.914 0.019 0.000 2.482 91 V HA 0.214 4.334 4.120 0.000 0.000 0.295 91 V C -0.126 175.933 176.094 -0.058 0.000 1.026 91 V CA -0.912 61.383 62.300 -0.007 0.000 0.856 91 V CB 1.619 33.426 31.823 -0.027 0.000 1.001 91 V HN 0.402 nan 8.190 nan 0.000 0.424 92 N N 4.266 122.935 118.700 -0.051 0.000 2.447 92 N HA 0.191 4.931 4.740 0.000 0.000 0.263 92 N C 0.729 176.186 175.510 -0.087 0.000 1.226 92 N CA 0.118 53.124 53.050 -0.074 0.000 0.906 92 N CB 1.239 39.698 38.487 -0.046 0.000 1.060 92 N HN 0.604 nan 8.380 nan 0.000 0.468 93 L N 1.225 122.347 121.223 -0.169 0.000 2.286 93 L HA 0.272 4.612 4.340 0.000 0.000 0.203 93 L C 0.282 177.146 176.870 -0.011 0.000 1.068 93 L CA 0.693 55.399 54.840 -0.223 0.000 0.811 93 L CB 0.079 41.642 42.059 -0.827 0.000 0.989 93 L HN 0.296 nan 8.230 nan 0.000 0.467 94 L N -0.847 120.327 121.223 -0.080 0.000 2.436 94 L HA 0.528 4.868 4.340 0.000 0.000 0.268 94 L C -0.705 176.113 176.870 -0.087 0.000 0.974 94 L CA -0.188 54.640 54.840 -0.021 0.000 0.826 94 L CB 2.175 44.220 42.059 -0.023 0.000 1.291 94 L HN -0.148 nan 8.230 nan 0.000 0.406 95 S N 1.782 117.460 115.700 -0.037 0.000 2.537 95 S HA 0.947 5.418 4.470 0.000 0.000 0.270 95 S C -1.697 172.910 174.600 0.013 0.000 1.142 95 S CA -0.087 58.089 58.200 -0.040 0.000 0.870 95 S CB 2.062 65.247 63.200 -0.025 0.000 1.112 95 S HN 0.891 nan 8.310 nan 0.000 0.466 96 A N 3.279 126.122 122.820 0.039 0.000 2.589 96 A HA 0.806 5.126 4.320 0.000 0.000 0.296 96 A C -1.580 176.050 177.584 0.077 0.000 1.062 96 A CA -0.640 51.441 52.037 0.073 0.000 0.686 96 A CB 1.013 20.083 19.000 0.116 0.000 1.282 96 A HN 0.782 nan 8.150 nan 0.000 0.404 97 I N 0.336 120.932 120.570 0.044 0.000 2.740 97 I HA 0.782 4.952 4.170 0.000 0.000 0.303 97 I C -0.143 175.968 176.117 -0.009 0.000 1.044 97 I CA -0.958 60.346 61.300 0.008 0.000 1.064 97 I CB 2.361 40.350 38.000 -0.018 0.000 1.249 97 I HN 0.715 nan 8.210 nan 0.000 0.433 98 R N 2.420 122.879 120.500 -0.068 0.000 2.651 98 R HA 0.518 4.858 4.340 0.000 0.000 0.278 98 R C -1.434 174.752 176.300 -0.191 0.000 1.010 98 R CA -0.554 55.490 56.100 -0.093 0.000 0.896 98 R CB 1.959 32.232 30.300 -0.045 0.000 1.211 98 R HN 0.723 nan 8.270 nan 0.000 0.456 99 S N 3.568 119.157 115.700 -0.185 0.000 2.733 99 S HA 0.466 4.936 4.470 0.000 0.000 0.307 99 S C -2.204 172.215 174.600 -0.300 0.000 1.127 99 S CA -1.107 56.949 58.200 -0.240 0.000 1.097 99 S CB 1.808 64.910 63.200 -0.164 0.000 1.003 99 S HN 0.580 nan 8.310 nan 0.000 0.477 100 P HA 0.294 nan 4.420 nan 0.000 0.234 100 P C -0.426 176.552 177.300 -0.536 0.000 1.175 100 P CA 0.044 62.751 63.100 -0.654 0.000 0.801 100 P CB 0.120 30.953 31.700 -1.445 0.000 0.891 101 c N 1.414 119.761 118.600 -0.422 0.000 2.301 101 c HA 0.499 5.069 4.570 0.000 0.000 0.323 101 c C 0.147 174.152 174.090 -0.142 0.000 1.265 101 c CA -0.605 55.561 56.329 -0.271 0.000 1.503 101 c CB 0.593 42.951 42.510 -0.254 0.000 2.195 101 c HN 0.180 nan 8.230 nan 0.000 0.477 112 N N 2.754 121.505 118.700 0.085 0.000 2.524 112 N HA 0.511 5.251 4.740 0.000 0.000 0.283 112 N C -2.761 172.815 175.510 0.110 0.000 1.142 112 N CA -0.982 52.125 53.050 0.096 0.000 0.984 112 N CB 1.329 39.883 38.487 0.111 0.000 1.155 112 N HN 0.326 nan 8.380 nan 0.000 0.467 113 P HA 0.248 nan 4.420 nan 0.000 0.277 113 P C -0.695 176.673 177.300 0.113 0.000 1.240 113 P CA -0.329 62.752 63.100 -0.031 0.000 0.798 113 P CB 0.548 32.287 31.700 0.066 0.000 0.979 114 W N 1.418 122.688 121.300 -0.050 0.000 3.032 114 W HA 0.559 5.219 4.660 -0.000 0.000 0.335 114 W C -2.261 174.162 176.519 -0.160 0.000 1.154 114 W CA -0.887 56.472 57.345 0.023 0.000 1.204 114 W CB 0.569 30.037 29.460 0.013 0.000 1.416 114 W HN 0.283 nan 8.180 nan 0.000 0.521 115 Y N 1.141 121.674 120.300 0.388 0.000 2.406 115 Y HA 0.333 4.884 4.550 0.000 0.000 0.340 115 Y C -0.103 176.003 175.900 0.343 0.000 0.975 115 Y CA -0.967 57.304 58.100 0.285 0.000 1.056 115 Y CB 2.227 40.764 38.460 0.127 0.000 1.210 115 Y HN 0.247 nan 8.280 nan 0.000 0.448 116 E N 4.687 125.186 120.200 0.499 0.000 2.325 116 E HA 0.334 4.685 4.350 0.000 0.000 0.248 116 E C -2.927 173.881 176.600 0.347 0.000 0.912 116 E CA -2.089 54.548 56.400 0.395 0.000 0.782 116 E CB 2.060 31.985 29.700 0.375 0.000 1.264 116 E HN 0.296 nan 8.360 nan 0.000 0.417 117 P HA 0.415 nan 4.420 nan 0.000 0.282 117 P C -0.234 177.183 177.300 0.195 0.000 1.249 117 P CA -0.369 62.839 63.100 0.179 0.000 0.806 117 P CB 1.125 32.923 31.700 0.164 0.000 0.984 118 I N 2.588 123.257 120.570 0.165 0.000 2.512 118 I HA 0.324 4.494 4.170 0.000 0.000 0.287 118 I C -1.049 175.221 176.117 0.256 0.000 1.069 118 I CA -0.844 60.588 61.300 0.220 0.000 1.056 118 I CB 1.737 39.897 38.000 0.266 0.000 1.229 118 I HN 0.329 nan 8.210 nan 0.000 0.429 119 Y N 7.216 127.616 120.300 0.166 0.000 2.377 119 Y HA 0.763 5.313 4.550 0.000 0.000 0.339 119 Y C -1.315 174.697 175.900 0.187 0.000 1.011 119 Y CA -0.586 57.618 58.100 0.174 0.000 1.093 119 Y CB 1.393 39.943 38.460 0.150 0.000 1.201 119 Y HN 0.353 nan 8.280 nan 0.000 0.455 120 L N 5.145 126.184 121.223 -0.306 0.000 2.401 120 L HA 0.921 5.261 4.340 0.000 0.000 0.266 120 L C -0.450 176.316 176.870 -0.173 0.000 0.991 120 L CA -1.035 53.740 54.840 -0.108 0.000 0.818 120 L CB 2.381 44.365 42.059 -0.125 0.000 1.321 120 L HN 0.845 nan 8.230 nan 0.000 0.413 121 G N 0.605 109.492 108.800 0.145 0.000 2.717 121 G HA2 0.623 4.583 3.960 0.000 0.000 0.300 121 G HA3 0.623 4.583 3.960 0.000 0.000 0.300 121 G C -1.237 173.839 174.900 0.293 0.000 1.424 121 G CA 0.002 45.270 45.100 0.281 0.000 1.033 121 G HN 0.919 nan 8.290 nan 0.000 0.577 122 G N -0.890 108.103 108.800 0.322 0.000 2.523 122 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 122 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 122 G C -1.449 173.523 174.900 0.120 0.000 1.450 122 G CA -0.397 44.805 45.100 0.168 0.000 0.790 122 G HN 1.172 nan 8.290 nan 0.000 0.496 123 V N 0.373 120.195 119.914 -0.154 0.000 2.509 123 V HA 0.718 4.838 4.120 0.000 0.000 0.284 123 V C -0.699 175.148 176.094 -0.411 0.000 1.047 123 V CA -0.082 62.154 62.300 -0.107 0.000 0.952 123 V CB 0.613 32.395 31.823 -0.068 0.000 0.988 123 V HN 0.514 nan 8.190 nan 0.000 0.469 124 F N 1.887 121.890 119.950 0.089 0.000 2.591 124 F HA 0.457 4.984 4.527 0.000 0.000 0.309 124 F C 0.026 175.891 175.800 0.109 0.000 1.098 124 F CA -0.718 57.327 58.000 0.075 0.000 0.937 124 F CB 2.095 41.126 39.000 0.052 0.000 1.250 124 F HN 0.422 nan 8.300 nan 0.000 0.447 125 Q N 3.324 123.279 119.800 0.258 0.000 2.286 125 Q HA 0.671 5.012 4.340 0.000 0.000 0.257 125 Q C -1.651 174.462 176.000 0.188 0.000 0.941 125 Q CA -0.099 55.826 55.803 0.203 0.000 0.912 125 Q CB 0.866 29.678 28.738 0.124 0.000 1.192 125 Q HN 0.708 nan 8.270 nan 0.000 0.410 126 L N 2.226 123.562 121.223 0.189 0.000 2.303 126 L HA 0.649 4.989 4.340 0.000 0.000 0.256 126 L C -0.592 176.318 176.870 0.068 0.000 1.034 126 L CA -1.134 53.740 54.840 0.057 0.000 0.832 126 L CB 2.352 44.313 42.059 -0.164 0.000 1.403 126 L HN 0.657 nan 8.230 nan 0.000 0.419 127 E N 0.426 120.631 120.200 0.007 0.000 2.340 127 E HA 0.396 4.746 4.350 0.000 0.000 0.273 127 E C -2.624 173.973 176.600 -0.005 0.000 0.891 127 E CA -2.066 54.349 56.400 0.025 0.000 0.757 127 E CB 2.169 31.886 29.700 0.028 0.000 1.231 127 E HN 0.169 nan 8.360 nan 0.000 0.439 128 P HA 0.022 nan 4.420 nan 0.000 0.262 128 P C 0.776 178.069 177.300 -0.010 0.000 1.182 128 P CA 1.300 64.400 63.100 0.000 0.000 0.761 128 P CB 0.325 32.033 31.700 0.015 0.000 0.795 129 G N 2.438 111.224 108.800 -0.024 0.000 2.254 129 G HA2 -0.198 3.762 3.960 0.000 0.000 0.225 129 G HA3 -0.198 3.762 3.960 0.000 0.000 0.225 129 G C -0.137 174.744 174.900 -0.032 0.000 1.003 129 G CA -0.356 44.731 45.100 -0.021 0.000 0.622 129 G HN 0.506 nan 8.290 nan 0.000 0.507 130 D N 1.726 122.098 120.400 -0.046 0.000 2.520 130 D HA 0.375 5.015 4.640 0.000 0.000 0.243 130 D C 1.001 177.255 176.300 -0.077 0.000 1.160 130 D CA 0.550 54.514 54.000 -0.061 0.000 0.877 130 D CB 0.358 41.105 40.800 -0.088 0.000 1.150 130 D HN 0.464 nan 8.370 nan 0.000 0.494 131 R N 2.202 122.669 120.500 -0.054 0.000 2.407 131 R HA 0.556 4.896 4.340 0.000 0.000 0.303 131 R C -0.326 175.945 176.300 -0.049 0.000 0.981 131 R CA -0.730 55.342 56.100 -0.046 0.000 0.905 131 R CB 1.293 31.581 30.300 -0.020 0.000 1.099 131 R HN 0.297 nan 8.270 nan 0.000 0.459 132 L N 1.801 123.002 121.223 -0.037 0.000 2.346 132 L HA 0.509 4.849 4.340 0.000 0.000 0.276 132 L C -0.223 176.693 176.870 0.077 0.000 1.006 132 L CA -0.648 54.193 54.840 0.001 0.000 0.817 132 L CB 2.072 44.135 42.059 0.006 0.000 1.272 132 L HN 0.727 nan 8.230 nan 0.000 0.421 133 S N 1.409 117.109 115.700 0.001 0.000 2.536 133 S HA 0.855 5.325 4.470 0.000 0.000 0.287 133 S C -0.766 173.669 174.600 -0.275 0.000 1.101 133 S CA -0.767 57.401 58.200 -0.052 0.000 0.950 133 S CB 2.203 65.399 63.200 -0.007 0.000 1.056 133 S HN 0.693 nan 8.310 nan 0.000 0.481 134 A N 2.553 125.112 122.820 -0.434 0.000 2.285 134 A HA 0.738 5.059 4.320 0.000 0.000 0.310 134 A C -0.298 177.288 177.584 0.003 0.000 1.266 134 A CA -0.639 51.118 52.037 -0.466 0.000 0.832 134 A CB 0.480 18.805 19.000 -1.124 0.000 1.163 134 A HN 0.860 nan 8.150 nan 0.000 0.499 135 E N 1.419 121.629 120.200 0.016 0.000 2.336 135 E HA 0.738 5.088 4.350 0.000 0.000 0.267 135 E C -0.764 175.942 176.600 0.176 0.000 0.906 135 E CA -0.745 55.711 56.400 0.093 0.000 0.781 135 E CB 2.656 32.383 29.700 0.044 0.000 1.261 135 E HN 0.740 nan 8.360 nan 0.000 0.436 136 I N -1.351 119.316 120.570 0.162 0.000 3.074 136 I HA 0.419 4.589 4.170 0.000 0.000 0.310 136 I C 0.430 176.640 176.117 0.154 0.000 1.153 136 I CA -1.017 60.414 61.300 0.219 0.000 0.993 136 I CB 1.784 39.961 38.000 0.294 0.000 1.237 136 I HN 0.404 nan 8.210 nan 0.000 0.443 137 N N 1.699 120.485 118.700 0.142 0.000 2.395 137 N HA 0.000 4.740 4.740 0.000 0.000 0.175 137 N C 0.336 175.907 175.510 0.101 0.000 1.029 137 N CA 0.573 53.672 53.050 0.082 0.000 0.897 137 N CB 0.060 38.562 38.487 0.026 0.000 0.991 137 N HN 0.539 nan 8.380 nan 0.000 0.441 138 R N 0.713 121.314 120.500 0.168 0.000 2.651 138 R HA 0.336 4.676 4.340 0.000 0.000 0.282 138 R C -2.046 174.452 176.300 0.329 0.000 1.565 138 R CA -1.827 54.414 56.100 0.236 0.000 1.661 138 R CB 1.054 31.485 30.300 0.219 0.000 1.189 138 R HN 0.142 nan 8.270 nan 0.000 0.621 139 P HA -0.138 nan 4.420 nan 0.000 0.223 139 P C 0.584 177.947 177.300 0.105 0.000 1.144 139 P CA 1.115 64.298 63.100 0.138 0.000 0.783 139 P CB 0.287 32.034 31.700 0.079 0.000 0.771 140 D N -2.459 118.005 120.400 0.107 0.000 2.355 140 D HA -0.124 4.516 4.640 0.000 0.000 0.218 140 D C 0.901 177.109 176.300 -0.152 0.000 1.004 140 D CA 0.666 54.646 54.000 -0.033 0.000 0.880 140 D CB -0.725 40.028 40.800 -0.079 0.000 0.911 140 D HN 0.260 nan 8.370 nan 0.000 0.528 141 Y N 0.485 120.840 120.300 0.092 0.000 2.467 141 Y HA 0.310 4.860 4.550 0.000 0.000 0.250 141 Y C 1.249 177.182 175.900 0.055 0.000 1.155 141 Y CA -0.519 57.655 58.100 0.123 0.000 1.249 141 Y CB 0.458 39.103 38.460 0.309 0.000 1.146 141 Y HN -0.178 nan 8.280 nan 0.000 0.524 142 L N 0.766 121.971 121.223 -0.029 0.000 2.473 142 L HA -0.001 4.340 4.340 0.000 0.000 0.265 142 L C -0.082 176.404 176.870 -0.639 0.000 1.243 142 L CA 0.628 55.203 54.840 -0.442 0.000 0.822 142 L CB 0.323 42.033 42.059 -0.582 0.000 1.101 142 L HN 0.083 nan 8.230 nan 0.000 0.507 143 D N 0.044 119.958 120.400 -0.810 0.000 2.616 143 D HA 0.230 4.870 4.640 0.000 0.000 0.238 143 D C -0.671 175.295 176.300 -0.556 0.000 1.354 143 D CA -0.355 53.285 54.000 -0.599 0.000 0.970 143 D CB 0.815 41.469 40.800 -0.244 0.000 1.369 143 D HN 0.225 nan 8.370 nan 0.000 0.585 144 F N 1.880 121.814 119.950 -0.027 0.000 2.708 144 F HA 0.363 4.890 4.527 0.000 0.000 0.300 144 F C 2.012 177.820 175.800 0.014 0.000 1.118 144 F CA -0.549 57.447 58.000 -0.007 0.000 1.307 144 F CB 0.348 39.333 39.000 -0.025 0.000 0.986 144 F HN 0.404 nan 8.300 nan 0.000 0.522 145 A N 0.172 123.055 122.820 0.105 0.000 1.903 145 A HA -0.152 4.168 4.320 0.000 0.000 0.219 145 A C 1.043 178.686 177.584 0.098 0.000 1.191 145 A CA 1.515 53.606 52.037 0.090 0.000 0.638 145 A CB -0.335 18.705 19.000 0.067 0.000 0.823 145 A HN 0.453 nan 8.150 nan 0.000 0.451 146 E N -1.069 119.194 120.200 0.105 0.000 2.339 146 E HA 0.474 4.824 4.350 0.000 0.000 0.262 146 E C -0.197 176.483 176.600 0.133 0.000 0.934 146 E CA -0.304 56.156 56.400 0.100 0.000 0.802 146 E CB 1.555 31.301 29.700 0.077 0.000 1.275 146 E HN 0.404 nan 8.360 nan 0.000 0.427 147 S N -0.700 115.072 115.700 0.119 0.000 2.617 147 S HA 0.403 4.873 4.470 0.000 0.000 0.259 147 S C 1.159 175.862 174.600 0.173 0.000 1.301 147 S CA -0.063 58.224 58.200 0.144 0.000 0.984 147 S CB 0.673 63.939 63.200 0.110 0.000 0.954 147 S HN 0.979 nan 8.310 nan 0.000 0.572 148 G N 0.042 108.976 108.800 0.223 0.000 2.187 148 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 148 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 148 G C 0.488 175.622 174.900 0.390 0.000 1.000 148 G CA 0.864 46.122 45.100 0.264 0.000 0.718 148 G HN 0.734 nan 8.290 nan 0.000 0.519 149 Q N -1.638 118.371 119.800 0.348 0.000 2.396 149 Q HA 0.355 4.695 4.340 0.000 0.000 0.220 149 Q C 0.417 176.547 176.000 0.218 0.000 0.900 149 Q CA 0.855 56.819 55.803 0.270 0.000 0.925 149 Q CB 1.141 29.978 28.738 0.165 0.000 1.065 149 Q HN 0.438 nan 8.270 nan 0.000 0.535 150 V N 1.905 121.998 119.914 0.299 0.000 2.419 150 V HA 0.329 4.449 4.120 0.000 0.000 0.287 150 V C -1.283 175.088 176.094 0.461 0.000 1.017 150 V CA -0.859 61.568 62.300 0.211 0.000 0.844 150 V CB 0.437 32.365 31.823 0.175 0.000 1.011 150 V HN 0.198 nan 8.190 nan 0.000 0.429 151 Y N 3.102 123.659 120.300 0.429 0.000 2.638 151 Y HA 0.913 5.463 4.550 0.000 0.000 0.339 151 Y C -1.406 174.605 175.900 0.185 0.000 1.084 151 Y CA -2.051 56.259 58.100 0.350 0.000 1.068 151 Y CB 1.947 40.487 38.460 0.134 0.000 1.294 151 Y HN 0.385 nan 8.280 nan 0.000 0.480 152 F N 0.888 120.637 119.950 -0.334 0.000 2.630 152 F HA 0.800 5.327 4.527 0.000 0.000 0.325 152 F C -0.941 174.460 175.800 -0.666 0.000 1.184 152 F CA -1.220 56.350 58.000 -0.716 0.000 1.011 152 F CB 1.767 39.729 39.000 -1.729 0.000 1.268 152 F HN 0.955 nan 8.300 nan 0.000 0.480 153 G N 5.931 114.146 108.800 -0.974 0.000 2.696 153 G HA2 0.716 4.676 3.960 0.000 0.000 0.295 153 G HA3 0.716 4.676 3.960 0.000 0.000 0.295 153 G C -1.812 172.364 174.900 -1.207 0.000 1.398 153 G CA -0.766 43.621 45.100 -1.188 0.000 0.920 153 G HN 0.980 nan 8.290 nan 0.000 0.492 154 I N -1.547 118.628 120.570 -0.658 0.000 3.095 154 I HA 0.897 5.067 4.170 0.000 0.000 0.310 154 I C -1.514 174.581 176.117 -0.038 0.000 1.196 154 I CA -1.465 59.652 61.300 -0.305 0.000 0.985 154 I CB 2.767 40.620 38.000 -0.245 0.000 1.250 154 I HN 0.622 nan 8.210 nan 0.000 0.446 155 I N 2.666 123.308 120.570 0.119 0.000 2.731 155 I HA 0.602 4.772 4.170 0.000 0.000 0.289 155 I C -0.730 175.362 176.117 -0.042 0.000 1.399 155 I CA -0.524 60.831 61.300 0.091 0.000 1.048 155 I CB 1.919 39.968 38.000 0.081 0.000 1.345 155 I HN 0.979 nan 8.210 nan 0.000 0.425 156 A N 7.950 130.594 122.820 -0.294 0.000 2.491 156 A HA 0.501 4.821 4.320 0.000 0.000 0.261 156 A C -0.415 176.992 177.584 -0.296 0.000 1.101 156 A CA 0.044 51.670 52.037 -0.685 0.000 0.772 156 A CB 0.067 18.632 19.000 -0.726 0.000 1.043 156 A HN 0.710 nan 8.150 nan 0.000 0.501 157 L N 0.000 121.081 121.223 -0.236 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 157 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502