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 3ba4_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRIDPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPVSS 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.166 121.880 118.700 0.024 0.000 2.430 2 N HA 0.469 5.209 4.740 -0.001 0.000 0.265 2 N C -0.526 174.911 175.510 -0.122 0.000 1.100 2 N CA 0.182 53.214 53.050 -0.030 0.000 0.961 2 N CB 1.536 40.037 38.487 0.023 0.000 1.075 2 N HN 0.307 nan 8.380 nan 0.000 0.478 3 L N 3.447 124.560 121.223 -0.183 0.000 2.334 3 L HA 0.582 4.922 4.340 -0.001 0.000 0.272 3 L C -1.949 174.858 176.870 -0.104 0.000 1.020 3 L CA -1.876 52.844 54.840 -0.199 0.000 0.812 3 L CB 1.582 43.460 42.059 -0.302 0.000 1.264 3 L HN 0.260 nan 8.230 nan 0.000 0.439 4 P HA 0.340 nan 4.420 nan 0.000 0.278 4 P C -2.575 174.679 177.300 -0.077 0.000 1.258 4 P CA -1.141 61.923 63.100 -0.061 0.000 0.811 4 P CB 0.139 31.812 31.700 -0.045 0.000 1.063 5 P HA 0.287 nan 4.420 nan 0.000 0.333 5 P C 0.154 177.388 177.300 -0.110 0.000 1.315 5 P CA 0.197 63.252 63.100 -0.076 0.000 0.746 5 P CB -0.206 31.464 31.700 -0.051 0.000 1.575 6 G N -0.013 108.723 108.800 -0.108 0.000 2.856 6 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.674 6 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.674 6 G C -0.555 174.188 174.900 -0.262 0.000 1.519 6 G CA 0.011 45.026 45.100 -0.141 0.000 0.940 6 G HN 1.088 nan 8.290 nan 0.000 0.564 7 N N -2.095 116.426 118.700 -0.299 0.000 3.283 7 N HA 0.694 5.433 4.740 -0.001 0.000 0.338 7 N C -0.110 175.089 175.510 -0.517 0.000 1.517 7 N CA -0.837 51.921 53.050 -0.487 0.000 0.733 7 N CB 0.544 38.907 38.487 -0.207 0.000 1.797 7 N HN 0.496 nan 8.380 nan 0.000 0.637 8 Y N -1.109 119.211 120.300 0.033 0.000 2.636 8 Y HA 0.476 5.026 4.550 -0.001 0.000 0.260 8 Y C 1.154 177.070 175.900 0.026 0.000 1.177 8 Y CA -0.590 57.531 58.100 0.035 0.000 1.209 8 Y CB 0.198 38.685 38.460 0.046 0.000 1.166 8 Y HN 0.416 nan 8.280 nan 0.000 0.531 9 K N 0.891 121.350 120.400 0.097 0.000 2.097 9 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 9 K C 0.363 176.998 176.600 0.058 0.000 1.049 9 K CA 1.196 57.526 56.287 0.072 0.000 0.933 9 K CB 0.164 32.684 32.500 0.034 0.000 0.717 9 K HN 0.209 nan 8.250 nan 0.000 0.442 10 K N 0.427 120.855 120.400 0.048 0.000 2.340 10 K HA 0.322 4.642 4.320 -0.001 0.000 0.244 10 K C -2.669 173.955 176.600 0.040 0.000 0.973 10 K CA -2.223 54.084 56.287 0.033 0.000 0.828 10 K CB 1.777 34.286 32.500 0.015 0.000 1.226 10 K HN -0.160 nan 8.250 nan 0.000 0.437 11 P HA 0.113 nan 4.420 nan 0.000 0.272 11 P C -0.973 176.336 177.300 0.016 0.000 1.240 11 P CA -0.153 62.956 63.100 0.015 0.000 0.791 11 P CB 0.741 32.436 31.700 -0.009 0.000 0.978 12 K N 0.328 120.738 120.400 0.017 0.000 2.533 12 K HA 0.518 4.838 4.320 -0.001 0.000 0.272 12 K C -0.547 176.072 176.600 0.031 0.000 0.985 12 K CA -0.857 55.449 56.287 0.031 0.000 0.876 12 K CB 1.552 34.089 32.500 0.062 0.000 1.452 12 K HN 0.397 nan 8.250 nan 0.000 0.439 13 L N 1.859 123.121 121.223 0.066 0.000 2.309 13 L HA 0.490 4.830 4.340 -0.001 0.000 0.282 13 L C -0.070 176.959 176.870 0.266 0.000 1.036 13 L CA -0.929 53.986 54.840 0.125 0.000 0.806 13 L CB 0.775 42.876 42.059 0.070 0.000 1.220 13 L HN 0.287 nan 8.230 nan 0.000 0.429 14 L N 3.876 125.274 121.223 0.291 0.000 2.287 14 L HA 0.289 4.629 4.340 -0.001 0.000 0.280 14 L C -0.760 176.456 176.870 0.576 0.000 1.055 14 L CA -0.456 54.581 54.840 0.328 0.000 0.863 14 L CB 0.457 42.512 42.059 -0.007 0.000 1.245 14 L HN 0.485 nan 8.230 nan 0.000 0.432 15 Y N 3.662 124.216 120.300 0.424 0.000 2.365 15 Y HA 0.213 4.762 4.550 -0.001 0.000 0.340 15 Y C 0.043 175.998 175.900 0.092 0.000 1.016 15 Y CA -0.329 57.879 58.100 0.180 0.000 1.196 15 Y CB 1.095 39.615 38.460 0.100 0.000 1.167 15 Y HN 0.556 nan 8.280 nan 0.000 0.509 16 C N 6.707 125.653 119.300 -0.590 0.000 2.325 16 C HA 0.282 4.741 4.460 -0.001 0.000 0.347 16 C C 1.512 175.942 174.990 -0.933 0.000 1.263 16 C CA 0.236 58.727 59.018 -0.877 0.000 1.806 16 C CB -0.903 26.355 27.740 -0.804 0.000 2.405 16 C HN 1.044 nan 8.230 nan 0.000 0.537 17 S N 4.122 119.460 115.700 -0.603 0.000 2.555 17 S HA -0.128 4.341 4.470 -0.001 0.000 0.230 17 S C 1.504 175.913 174.600 -0.318 0.000 0.978 17 S CA 1.250 59.240 58.200 -0.350 0.000 0.934 17 S CB -0.435 62.735 63.200 -0.049 0.000 0.766 17 S HN 0.885 nan 8.310 nan 0.000 0.533 18 N N 2.619 121.093 118.700 -0.376 0.000 2.062 18 N HA 0.013 4.753 4.740 -0.001 0.000 0.191 18 N C 1.589 176.984 175.510 -0.192 0.000 1.042 18 N CA 2.010 54.904 53.050 -0.262 0.000 0.845 18 N CB -0.901 37.420 38.487 -0.277 0.000 1.024 18 N HN 0.490 nan 8.380 nan 0.000 0.424 19 G N -2.849 105.844 108.800 -0.178 0.000 3.228 19 G HA2 0.358 4.317 3.960 -0.001 0.000 0.245 19 G HA3 0.358 4.317 3.960 -0.001 0.000 0.245 19 G C 0.604 175.295 174.900 -0.349 0.000 1.051 19 G CA 0.262 45.292 45.100 -0.117 0.000 0.809 19 G HN 0.660 nan 8.290 nan 0.000 0.531 20 G N -0.032 108.464 108.800 -0.506 0.000 2.137 20 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.237 20 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.237 20 G C -0.038 174.406 174.900 -0.759 0.000 1.002 20 G CA 0.165 44.849 45.100 -0.693 0.000 0.702 20 G HN 0.712 nan 8.290 nan 0.000 0.515 21 H N -1.110 117.603 119.070 -0.597 0.000 2.483 21 H HA 0.668 5.223 4.556 -0.000 0.000 0.338 21 H C 0.045 175.099 175.328 -0.457 0.000 1.152 21 H CA -0.361 55.436 56.048 -0.418 0.000 1.264 21 H CB 0.704 30.350 29.762 -0.194 0.000 1.510 21 H HN 0.127 nan 8.280 nan 0.000 0.530 22 F N 1.272 121.332 119.950 0.183 0.000 2.399 22 F HA 0.172 4.699 4.527 -0.001 0.000 0.334 22 F C 0.082 175.974 175.800 0.153 0.000 1.097 22 F CA -0.945 57.166 58.000 0.186 0.000 1.076 22 F CB 0.647 39.745 39.000 0.163 0.000 1.162 22 F HN 0.289 nan 8.300 nan 0.000 0.495 23 L N 4.035 125.450 121.223 0.319 0.000 2.453 23 L HA 0.301 4.640 4.340 -0.001 0.000 0.272 23 L C -0.100 176.846 176.870 0.127 0.000 1.182 23 L CA 0.241 55.179 54.840 0.164 0.000 0.858 23 L CB 0.197 42.272 42.059 0.026 0.000 1.120 23 L HN 0.713 nan 8.230 nan 0.000 0.474 24 R N 5.221 125.773 120.500 0.086 0.000 2.628 24 R HA 0.625 4.964 4.340 -0.001 0.000 0.288 24 R C -1.578 174.744 176.300 0.036 0.000 0.980 24 R CA -0.614 55.536 56.100 0.084 0.000 0.891 24 R CB 1.100 31.468 30.300 0.113 0.000 1.188 24 R HN 0.739 nan 8.270 nan 0.000 0.450 25 I N 3.762 124.349 120.570 0.029 0.000 2.390 25 I HA 0.182 4.351 4.170 -0.001 0.000 0.283 25 I C -0.175 175.903 176.117 -0.065 0.000 1.016 25 I CA -0.685 60.606 61.300 -0.015 0.000 1.151 25 I CB 1.532 39.514 38.000 -0.030 0.000 1.293 25 I HN 0.571 nan 8.210 nan 0.000 0.458 26 D N 7.866 128.202 120.400 -0.106 0.000 2.372 26 D HA 0.112 4.751 4.640 -0.001 0.000 0.243 26 D C -1.694 174.463 176.300 -0.238 0.000 1.121 26 D CA -1.423 52.430 54.000 -0.246 0.000 0.898 26 D CB 2.135 42.853 40.800 -0.136 0.000 1.202 26 D HN 0.198 nan 8.370 nan 0.000 0.428 27 P HA -0.139 nan 4.420 nan 0.000 0.219 27 P C 0.517 177.766 177.300 -0.085 0.000 1.146 27 P CA 1.012 64.004 63.100 -0.180 0.000 0.808 27 P CB 0.090 31.689 31.700 -0.168 0.000 0.779 28 D N -2.069 118.283 120.400 -0.079 0.000 2.349 28 D HA 0.059 4.698 4.640 -0.001 0.000 0.224 28 D C 1.440 177.740 176.300 -0.000 0.000 1.029 28 D CA 0.777 54.759 54.000 -0.030 0.000 0.879 28 D CB -0.906 39.878 40.800 -0.026 0.000 0.906 28 D HN 0.222 nan 8.370 nan 0.000 0.528 29 G N -0.246 108.555 108.800 0.001 0.000 2.194 29 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 29 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 29 G C 0.462 175.402 174.900 0.067 0.000 0.987 29 G CA 0.297 45.430 45.100 0.056 0.000 0.635 29 G HN 0.765 nan 8.290 nan 0.000 0.520 30 T N -1.038 113.531 114.554 0.025 0.000 2.910 30 T HA 0.672 5.022 4.350 -0.001 0.000 0.293 30 T C -0.028 174.681 174.700 0.016 0.000 1.015 30 T CA -0.220 61.897 62.100 0.028 0.000 1.094 30 T CB 2.742 71.614 68.868 0.008 0.000 0.968 30 T HN 0.878 nan 8.240 nan 0.000 0.521 31 V N 3.547 123.475 119.914 0.024 0.000 2.656 31 V HA 0.692 4.812 4.120 -0.001 0.000 0.307 31 V C -0.620 175.474 176.094 0.001 0.000 1.051 31 V CA -0.683 61.622 62.300 0.009 0.000 0.893 31 V CB 1.594 33.423 31.823 0.010 0.000 0.999 31 V HN 1.245 nan 8.190 nan 0.000 0.426 32 D N 2.665 123.064 120.400 -0.001 0.000 3.145 32 D HA 0.571 5.210 4.640 -0.001 0.000 0.345 32 D C -0.323 175.971 176.300 -0.010 0.000 1.391 32 D CA -0.141 53.846 54.000 -0.023 0.000 0.930 32 D CB 1.470 42.253 40.800 -0.028 0.000 1.451 32 D HN 0.777 nan 8.370 nan 0.000 0.555 33 G N -1.589 107.177 108.800 -0.057 0.000 2.563 33 G HA2 0.556 4.516 3.960 -0.001 0.000 0.302 33 G HA3 0.556 4.516 3.960 -0.001 0.000 0.302 33 G C -1.362 173.600 174.900 0.103 0.000 1.301 33 G CA -0.464 44.639 45.100 0.004 0.000 0.965 33 G HN 0.534 nan 8.290 nan 0.000 0.480 34 T N -0.642 114.071 114.554 0.266 0.000 2.909 34 T HA 0.432 4.782 4.350 -0.001 0.000 0.299 34 T C 0.745 175.650 174.700 0.343 0.000 1.073 34 T CA -0.671 61.619 62.100 0.316 0.000 0.999 34 T CB 1.651 70.656 68.868 0.229 0.000 1.098 34 T HN 0.403 nan 8.240 nan 0.000 0.477 35 R N 1.152 121.781 120.500 0.215 0.000 2.300 35 R HA 0.122 4.462 4.340 -0.001 0.000 0.199 35 R C -0.165 176.305 176.300 0.284 0.000 0.920 35 R CA -0.066 56.110 56.100 0.127 0.000 1.046 35 R CB 0.129 30.391 30.300 -0.064 0.000 0.984 35 R HN 0.528 nan 8.270 nan 0.000 0.493 36 D N 1.256 121.802 120.400 0.243 0.000 2.359 36 D HA -0.024 4.615 4.640 -0.001 0.000 0.250 36 D C 0.883 177.268 176.300 0.142 0.000 1.264 36 D CA 0.051 54.152 54.000 0.168 0.000 0.911 36 D CB 0.711 41.576 40.800 0.108 0.000 1.056 36 D HN -0.078 nan 8.370 nan 0.000 0.499 37 R N 2.126 122.687 120.500 0.102 0.000 2.316 37 R HA -0.078 4.261 4.340 -0.001 0.000 0.202 37 R C 1.413 177.637 176.300 -0.127 0.000 1.029 37 R CA 1.158 57.185 56.100 -0.122 0.000 1.018 37 R CB 0.096 30.343 30.300 -0.089 0.000 0.888 37 R HN 0.416 nan 8.270 nan 0.000 0.471 38 S N -0.949 114.722 115.700 -0.049 0.000 2.593 38 S HA -0.021 4.449 4.470 -0.001 0.000 0.217 38 S C 0.438 174.999 174.600 -0.065 0.000 0.966 38 S CA -0.365 57.801 58.200 -0.056 0.000 0.914 38 S CB -0.000 63.184 63.200 -0.027 0.000 0.776 38 S HN 0.241 nan 8.310 nan 0.000 0.523 39 D N 1.631 122.000 120.400 -0.051 0.000 2.455 39 D HA 0.009 4.648 4.640 -0.001 0.000 0.241 39 D C 0.326 176.550 176.300 -0.128 0.000 1.138 39 D CA 0.223 54.196 54.000 -0.046 0.000 0.877 39 D CB 0.750 41.568 40.800 0.029 0.000 1.187 39 D HN 0.224 nan 8.370 nan 0.000 0.451 40 Q N 2.114 121.771 119.800 -0.238 0.000 2.320 40 Q HA -0.011 4.328 4.340 -0.001 0.000 0.201 40 Q C 0.071 175.753 176.000 -0.531 0.000 0.910 40 Q CA 0.375 55.951 55.803 -0.378 0.000 0.946 40 Q CB 0.086 28.570 28.738 -0.424 0.000 1.062 40 Q HN 0.554 nan 8.270 nan 0.000 0.503 41 H N -0.484 118.573 119.070 -0.022 0.000 2.510 41 H HA 0.219 4.775 4.556 -0.001 0.000 0.266 41 H C 1.317 176.636 175.328 -0.016 0.000 1.146 41 H CA -0.062 55.975 56.048 -0.019 0.000 0.993 41 H CB 0.369 30.127 29.762 -0.007 0.000 1.727 41 H HN 0.167 nan 8.280 nan 0.000 0.590 42 I N -2.644 117.940 120.570 0.024 0.000 4.154 42 I HA 0.256 4.426 4.170 -0.001 0.000 0.334 42 I C -0.408 175.694 176.117 -0.025 0.000 1.371 42 I CA -0.382 60.931 61.300 0.022 0.000 1.110 42 I CB 0.457 38.465 38.000 0.013 0.000 1.085 42 I HN -0.120 nan 8.210 nan 0.000 0.398 43 Q N 3.023 122.792 119.800 -0.052 0.000 2.307 43 Q HA 0.608 4.947 4.340 -0.001 0.000 0.259 43 Q C -0.946 175.028 176.000 -0.043 0.000 0.998 43 Q CA 0.561 56.330 55.803 -0.057 0.000 0.923 43 Q CB 1.497 30.192 28.738 -0.071 0.000 1.196 43 Q HN 0.445 nan 8.270 nan 0.000 0.416 44 L N 1.879 123.079 121.223 -0.039 0.000 2.342 44 L HA 0.554 4.893 4.340 -0.001 0.000 0.271 44 L C -0.409 176.439 176.870 -0.037 0.000 1.008 44 L CA -1.258 53.550 54.840 -0.054 0.000 0.818 44 L CB 1.922 43.937 42.059 -0.075 0.000 1.296 44 L HN 0.419 nan 8.230 nan 0.000 0.427 45 Q N 2.362 122.132 119.800 -0.049 0.000 2.348 45 Q HA 0.579 4.919 4.340 -0.001 0.000 0.265 45 Q C -1.560 174.439 176.000 -0.001 0.000 0.998 45 Q CA -0.322 55.473 55.803 -0.014 0.000 0.831 45 Q CB 1.633 30.352 28.738 -0.032 0.000 1.251 45 Q HN 0.437 nan 8.270 nan 0.000 0.456 46 L N 2.335 123.600 121.223 0.069 0.000 2.360 46 L HA 0.748 5.088 4.340 -0.001 0.000 0.271 46 L C -0.383 176.470 176.870 -0.027 0.000 1.057 46 L CA 0.020 54.900 54.840 0.066 0.000 0.803 46 L CB 1.948 44.130 42.059 0.205 0.000 1.207 46 L HN 0.862 nan 8.230 nan 0.000 0.445 47 S N 0.539 116.124 115.700 -0.191 0.000 2.536 47 S HA 0.880 5.350 4.470 -0.001 0.000 0.271 47 S C -0.881 173.419 174.600 -0.501 0.000 1.134 47 S CA -0.840 57.170 58.200 -0.315 0.000 0.897 47 S CB 1.655 64.850 63.200 -0.008 0.000 1.094 47 S HN 0.758 nan 8.310 nan 0.000 0.473 48 A N 1.394 123.834 122.820 -0.633 0.000 2.276 48 A HA 0.606 4.926 4.320 -0.001 0.000 0.300 48 A C 0.855 178.333 177.584 -0.176 0.000 1.235 48 A CA -0.455 51.339 52.037 -0.405 0.000 0.867 48 A CB 0.393 19.236 19.000 -0.262 0.000 1.137 48 A HN 0.887 nan 8.150 nan 0.000 0.527 49 E N 1.143 121.228 120.200 -0.192 0.000 2.318 49 E HA 0.122 4.472 4.350 -0.001 0.000 0.193 49 E C -0.156 176.394 176.600 -0.082 0.000 0.998 49 E CA 0.748 57.056 56.400 -0.153 0.000 0.859 49 E CB 0.394 29.898 29.700 -0.326 0.000 0.812 49 E HN 0.593 nan 8.360 nan 0.000 0.492 50 S N -1.177 114.486 115.700 -0.062 0.000 2.588 50 S HA 0.298 4.767 4.470 -0.001 0.000 0.269 50 S C -1.033 173.598 174.600 0.052 0.000 1.157 50 S CA -0.697 57.504 58.200 0.001 0.000 0.824 50 S CB 1.961 65.160 63.200 -0.003 0.000 1.126 50 S HN -0.099 nan 8.310 nan 0.000 0.464 51 V N 2.501 122.483 119.914 0.113 0.000 2.493 51 V HA 0.368 4.487 4.120 -0.001 0.000 0.292 51 V C 1.516 177.732 176.094 0.204 0.000 1.016 51 V CA 1.739 64.143 62.300 0.173 0.000 1.097 51 V CB -0.102 31.867 31.823 0.244 0.000 0.947 51 V HN 1.408 nan 8.190 nan 0.000 0.479 52 G N 4.079 112.952 108.800 0.122 0.000 2.179 52 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.260 52 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.260 52 G C 0.051 175.013 174.900 0.103 0.000 0.977 52 G CA 0.200 45.346 45.100 0.076 0.000 0.641 52 G HN 0.671 nan 8.290 nan 0.000 0.533 53 E N 0.248 120.487 120.200 0.066 0.000 2.129 53 E HA 0.527 4.877 4.350 -0.001 0.000 0.268 53 E C 0.148 176.710 176.600 -0.065 0.000 0.900 53 E CA -0.377 56.026 56.400 0.007 0.000 0.755 53 E CB 2.290 31.958 29.700 -0.053 0.000 1.117 53 E HN 0.685 nan 8.360 nan 0.000 0.410 54 V N 0.523 120.438 119.914 0.002 0.000 3.046 54 V HA 0.571 4.690 4.120 -0.001 0.000 0.316 54 V C -1.124 174.981 176.094 0.018 0.000 1.104 54 V CA -0.835 61.438 62.300 -0.044 0.000 1.006 54 V CB 1.202 33.069 31.823 0.073 0.000 1.058 54 V HN 0.439 nan 8.190 nan 0.000 0.440 55 Y N 1.330 121.677 120.300 0.079 0.000 2.420 55 Y HA 0.763 5.312 4.550 -0.001 0.000 0.334 55 Y C 0.067 176.012 175.900 0.074 0.000 1.094 55 Y CA -1.389 56.810 58.100 0.166 0.000 1.126 55 Y CB 1.856 40.452 38.460 0.226 0.000 1.217 55 Y HN 0.571 nan 8.280 nan 0.000 0.462 56 I N 3.465 124.179 120.570 0.240 0.000 2.411 56 I HA 0.332 4.501 4.170 -0.001 0.000 0.284 56 I C -0.600 175.473 176.117 -0.075 0.000 1.012 56 I CA -0.626 60.664 61.300 -0.016 0.000 1.119 56 I CB 1.285 39.155 38.000 -0.216 0.000 1.261 56 I HN 0.383 nan 8.210 nan 0.000 0.448 57 K N 4.498 124.801 120.400 -0.161 0.000 2.259 57 K HA 0.470 4.790 4.320 -0.001 0.000 0.252 57 K C -0.332 176.146 176.600 -0.203 0.000 0.936 57 K CA -0.487 55.613 56.287 -0.311 0.000 0.810 57 K CB 1.999 34.173 32.500 -0.543 0.000 1.143 57 K HN 0.521 nan 8.250 nan 0.000 0.427 58 S N 1.830 117.423 115.700 -0.180 0.000 2.510 58 S HA -0.005 4.465 4.470 -0.001 0.000 0.279 58 S C 1.183 175.725 174.600 -0.097 0.000 1.284 58 S CA 0.089 58.231 58.200 -0.096 0.000 1.059 58 S CB 0.647 63.819 63.200 -0.047 0.000 0.901 58 S HN 0.727 nan 8.310 nan 0.000 0.491 59 T N 1.829 116.343 114.554 -0.068 0.000 3.023 59 T HA 0.006 4.355 4.350 -0.001 0.000 0.266 59 T C 1.389 176.063 174.700 -0.042 0.000 1.093 59 T CA 0.990 63.052 62.100 -0.063 0.000 1.129 59 T CB -0.263 68.573 68.868 -0.053 0.000 0.899 59 T HN 0.655 nan 8.240 nan 0.000 0.491 60 E N 2.040 122.230 120.200 -0.018 0.000 2.112 60 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 60 E C 2.158 178.781 176.600 0.039 0.000 0.979 60 E CA 1.623 58.028 56.400 0.009 0.000 0.814 60 E CB -0.257 29.459 29.700 0.026 0.000 0.762 60 E HN 0.736 nan 8.360 nan 0.000 0.460 61 T N -4.762 109.815 114.554 0.038 0.000 3.003 61 T HA 0.344 4.694 4.350 -0.001 0.000 0.261 61 T C 1.503 176.187 174.700 -0.027 0.000 1.003 61 T CA 0.439 62.551 62.100 0.019 0.000 0.917 61 T CB 0.562 69.442 68.868 0.021 0.000 1.084 61 T HN 0.271 nan 8.240 nan 0.000 0.522 62 G N 1.473 110.229 108.800 -0.074 0.000 2.184 62 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.264 62 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.264 62 G C -0.068 174.714 174.900 -0.198 0.000 0.975 62 G CA 0.295 45.313 45.100 -0.136 0.000 0.642 62 G HN 0.699 nan 8.290 nan 0.000 0.536 63 Q N -0.701 119.023 119.800 -0.126 0.000 2.373 63 Q HA 0.518 4.858 4.340 -0.001 0.000 0.255 63 Q C -0.455 175.432 176.000 -0.188 0.000 0.980 63 Q CA -0.168 55.594 55.803 -0.068 0.000 0.882 63 Q CB 0.568 29.294 28.738 -0.020 0.000 1.249 63 Q HN 0.421 nan 8.270 nan 0.000 0.438 64 Y N 0.768 121.014 120.300 -0.090 0.000 2.361 64 Y HA 0.277 4.827 4.550 -0.001 0.000 0.332 64 Y C -0.072 175.766 175.900 -0.103 0.000 1.101 64 Y CA -0.885 57.158 58.100 -0.095 0.000 1.137 64 Y CB 0.803 39.187 38.460 -0.126 0.000 1.207 64 Y HN 0.499 nan 8.280 nan 0.000 0.463 65 L N 3.056 124.325 121.223 0.077 0.000 2.397 65 L HA 0.670 5.010 4.340 -0.001 0.000 0.271 65 L C -0.276 176.677 176.870 0.138 0.000 1.148 65 L CA 0.222 55.066 54.840 0.006 0.000 0.825 65 L CB 0.079 42.076 42.059 -0.103 0.000 1.117 65 L HN 0.748 nan 8.230 nan 0.000 0.456 66 A N 5.881 128.658 122.820 -0.072 0.000 2.594 66 A HA 0.732 5.051 4.320 -0.001 0.000 0.291 66 A C -1.296 176.327 177.584 0.065 0.000 1.105 66 A CA -0.673 51.319 52.037 -0.074 0.000 0.694 66 A CB 1.398 20.031 19.000 -0.612 0.000 1.291 66 A HN 0.784 nan 8.150 nan 0.000 0.410 67 M N 2.137 121.900 119.600 0.272 0.000 2.259 67 M HA 0.456 4.936 4.480 -0.001 0.000 0.304 67 M C -1.068 175.516 176.300 0.472 0.000 1.019 67 M CA -0.581 54.958 55.300 0.398 0.000 0.922 67 M CB 1.333 34.201 32.600 0.447 0.000 1.600 67 M HN 0.952 nan 8.290 nan 0.000 0.433 68 D N 2.005 122.692 120.400 0.478 0.000 2.433 68 D HA 0.088 4.728 4.640 -0.001 0.000 0.255 68 D C 0.739 177.219 176.300 0.300 0.000 1.226 68 D CA -0.236 53.972 54.000 0.347 0.000 1.015 68 D CB 0.398 41.263 40.800 0.108 0.000 1.091 68 D HN 0.603 nan 8.370 nan 0.000 0.527 69 T N -1.643 113.056 114.554 0.243 0.000 2.897 69 T HA -0.136 4.214 4.350 -0.001 0.000 0.271 69 T C 0.448 175.286 174.700 0.231 0.000 1.084 69 T CA 1.213 63.468 62.100 0.259 0.000 1.123 69 T CB -0.429 68.547 68.868 0.179 0.000 0.865 69 T HN 0.337 nan 8.240 nan 0.000 0.496 70 D N -0.427 120.054 120.400 0.134 0.000 2.424 70 D HA 0.302 4.941 4.640 -0.001 0.000 0.220 70 D C 1.363 177.562 176.300 -0.169 0.000 1.150 70 D CA 0.597 54.619 54.000 0.037 0.000 0.831 70 D CB 0.203 41.005 40.800 0.002 0.000 0.981 70 D HN 0.508 nan 8.370 nan 0.000 0.500 71 G N 0.984 109.684 108.800 -0.167 0.000 2.159 71 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.256 71 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.256 71 G C 0.285 175.094 174.900 -0.151 0.000 0.977 71 G CA -0.114 44.711 45.100 -0.459 0.000 0.652 71 G HN 0.337 nan 8.290 nan 0.000 0.531 72 L N 0.698 121.918 121.223 -0.005 0.000 2.312 72 L HA 0.554 4.893 4.340 -0.001 0.000 0.281 72 L C 1.107 178.092 176.870 0.192 0.000 1.070 72 L CA -0.927 53.947 54.840 0.056 0.000 0.805 72 L CB 1.168 43.254 42.059 0.045 0.000 1.174 72 L HN 0.024 nan 8.230 nan 0.000 0.434 73 L N 3.831 125.147 121.223 0.155 0.000 2.397 73 L HA 0.330 4.669 4.340 -0.001 0.000 0.271 73 L C -0.556 176.459 176.870 0.241 0.000 1.148 73 L CA -0.207 54.741 54.840 0.179 0.000 0.825 73 L CB 0.506 42.614 42.059 0.080 0.000 1.117 73 L HN 0.512 nan 8.230 nan 0.000 0.456 74 Y N 0.158 120.506 120.300 0.081 0.000 2.638 74 Y HA 0.734 5.283 4.550 -0.001 0.000 0.335 74 Y C -0.323 175.621 175.900 0.073 0.000 1.155 74 Y CA -1.482 56.653 58.100 0.059 0.000 1.046 74 Y CB 1.184 39.676 38.460 0.054 0.000 1.303 74 Y HN 0.461 nan 8.280 nan 0.000 0.460 75 G N 1.053 109.892 108.800 0.064 0.000 2.322 75 G HA2 0.450 4.410 3.960 -0.001 0.000 0.309 75 G HA3 0.450 4.410 3.960 -0.001 0.000 0.309 75 G C -1.150 173.794 174.900 0.072 0.000 1.121 75 G CA -0.623 44.464 45.100 -0.021 0.000 0.886 75 G HN 0.688 nan 8.290 nan 0.000 0.447 76 S N 1.133 116.825 115.700 -0.013 0.000 2.508 76 S HA 0.230 4.699 4.470 -0.001 0.000 0.284 76 S C 1.123 175.821 174.600 0.163 0.000 1.192 76 S CA -0.676 57.603 58.200 0.132 0.000 1.070 76 S CB 1.365 64.594 63.200 0.048 0.000 1.004 76 S HN 0.556 nan 8.310 nan 0.000 0.493 77 Q N 1.807 121.691 119.800 0.141 0.000 2.297 77 Q HA 0.038 4.378 4.340 -0.001 0.000 0.204 77 Q C 0.796 176.871 176.000 0.126 0.000 0.962 77 Q CA 0.835 56.711 55.803 0.120 0.000 0.879 77 Q CB -0.123 28.661 28.738 0.077 0.000 0.947 77 Q HN 0.874 nan 8.270 nan 0.000 0.462 78 T N -1.430 113.150 114.554 0.043 0.000 2.906 78 T HA 0.531 4.881 4.350 -0.001 0.000 0.295 78 T C -2.856 171.611 174.700 -0.389 0.000 1.061 78 T CA -2.186 59.849 62.100 -0.108 0.000 1.000 78 T CB 2.724 71.548 68.868 -0.073 0.000 1.103 78 T HN -0.180 nan 8.240 nan 0.000 0.486 79 P HA 0.338 nan 4.420 nan 0.000 0.281 79 P C -1.204 175.890 177.300 -0.342 0.000 1.252 79 P CA -0.267 62.267 63.100 -0.944 0.000 0.778 79 P CB 0.667 31.560 31.700 -1.345 0.000 0.895 80 N N 0.424 119.020 118.700 -0.173 0.000 3.204 80 N HA 0.119 4.859 4.740 -0.001 0.000 0.285 80 N C 0.821 176.326 175.510 -0.009 0.000 1.536 80 N CA -0.885 52.133 53.050 -0.054 0.000 0.832 80 N CB 0.211 38.688 38.487 -0.017 0.000 1.645 80 N HN 0.357 nan 8.380 nan 0.000 0.586 81 E N -0.700 119.488 120.200 -0.020 0.000 2.265 81 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 81 E C 0.199 176.750 176.600 -0.081 0.000 0.996 81 E CA 1.217 57.584 56.400 -0.054 0.000 0.832 81 E CB -0.330 29.326 29.700 -0.073 0.000 0.756 81 E HN 0.695 nan 8.360 nan 0.000 0.491 82 E N -0.198 119.987 120.200 -0.025 0.000 2.502 82 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 82 E C 1.075 177.606 176.600 -0.115 0.000 1.062 82 E CA 0.315 56.705 56.400 -0.017 0.000 0.867 82 E CB 0.176 29.977 29.700 0.169 0.000 0.888 82 E HN 0.372 nan 8.360 nan 0.000 0.510 83 C N 0.660 119.920 119.300 -0.068 0.000 2.791 83 C HA 0.242 4.702 4.460 -0.001 0.000 0.270 83 C C 0.910 175.910 174.990 0.017 0.000 1.257 83 C CA -0.473 58.579 59.018 0.058 0.000 1.699 83 C CB -0.680 27.169 27.740 0.183 0.000 1.904 83 C HN 0.251 nan 8.230 nan 0.000 0.603 84 L N 0.957 122.018 121.223 -0.271 0.000 2.312 84 L HA 0.509 4.849 4.340 -0.001 0.000 0.281 84 L C -0.735 175.780 176.870 -0.592 0.000 1.070 84 L CA 0.089 54.736 54.840 -0.321 0.000 0.805 84 L CB 0.711 42.596 42.059 -0.289 0.000 1.174 84 L HN 0.111 nan 8.230 nan 0.000 0.434 85 F N 2.555 122.521 119.950 0.026 0.000 2.565 85 F HA 0.466 4.993 4.527 -0.000 0.000 0.313 85 F C -0.233 175.623 175.800 0.095 0.000 1.091 85 F CA -0.678 57.381 58.000 0.098 0.000 0.915 85 F CB 1.705 40.827 39.000 0.203 0.000 1.208 85 F HN 0.143 nan 8.300 nan 0.000 0.453 86 L N 2.488 123.849 121.223 0.232 0.000 2.283 86 L HA 0.321 4.661 4.340 -0.001 0.000 0.287 86 L C 0.064 177.012 176.870 0.130 0.000 1.073 86 L CA -0.223 54.703 54.840 0.144 0.000 0.822 86 L CB 0.826 42.937 42.059 0.087 0.000 1.186 86 L HN 0.646 nan 8.230 nan 0.000 0.436 87 E N 5.166 125.422 120.200 0.093 0.000 2.167 87 E HA 0.328 4.677 4.350 -0.001 0.000 0.284 87 E C -0.821 175.716 176.600 -0.105 0.000 1.016 87 E CA -0.686 55.656 56.400 -0.097 0.000 0.817 87 E CB 0.730 30.487 29.700 0.097 0.000 1.080 87 E HN 0.433 nan 8.360 nan 0.000 0.397 88 R N 3.146 123.556 120.500 -0.150 0.000 2.808 88 R HA 0.378 4.717 4.340 -0.001 0.000 0.272 88 R C -0.819 175.465 176.300 -0.026 0.000 0.995 88 R CA -1.120 54.949 56.100 -0.051 0.000 0.917 88 R CB 1.109 31.446 30.300 0.062 0.000 1.217 88 R HN 0.539 nan 8.270 nan 0.000 0.471 89 L N 1.187 122.412 121.223 0.003 0.000 2.436 89 L HA 0.332 4.671 4.340 -0.001 0.000 0.265 89 L C -0.247 176.693 176.870 0.117 0.000 1.168 89 L CA 0.340 55.206 54.840 0.042 0.000 0.815 89 L CB 0.631 42.703 42.059 0.022 0.000 1.109 89 L HN 0.606 nan 8.230 nan 0.000 0.462 90 E N 2.070 122.371 120.200 0.168 0.000 2.331 90 E HA 0.313 4.662 4.350 -0.001 0.000 0.275 90 E C -0.876 175.877 176.600 0.255 0.000 0.895 90 E CA -0.309 56.223 56.400 0.221 0.000 0.753 90 E CB 1.160 31.012 29.700 0.252 0.000 1.216 90 E HN 0.594 nan 8.360 nan 0.000 0.434 91 E N 2.734 123.057 120.200 0.204 0.000 2.403 91 E HA -0.332 4.018 4.350 -0.001 0.000 0.241 91 E C -0.631 176.067 176.600 0.165 0.000 1.201 91 E CA 0.784 57.302 56.400 0.196 0.000 0.721 91 E CB -1.612 28.262 29.700 0.292 0.000 1.245 91 E HN 0.783 nan 8.360 nan 0.000 0.392 92 N N -2.012 116.761 118.700 0.122 0.000 2.681 92 N HA -0.285 4.455 4.740 -0.001 0.000 0.250 92 N C 0.371 175.949 175.510 0.114 0.000 1.133 92 N CA 1.728 54.829 53.050 0.086 0.000 0.732 92 N CB -0.784 37.734 38.487 0.051 0.000 1.107 92 N HN 0.636 nan 8.380 nan 0.000 0.559 93 H N -2.662 116.382 119.070 -0.043 0.000 2.129 93 H HA 0.264 4.820 4.556 -0.001 0.000 0.165 93 H C -0.360 174.834 175.328 -0.224 0.000 0.928 93 H CA 0.267 56.192 56.048 -0.206 0.000 0.904 93 H CB 0.315 29.822 29.762 -0.425 0.000 0.940 93 H HN 0.177 nan 8.280 nan 0.000 0.394 94 Y N 0.782 121.084 120.300 0.002 0.000 2.392 94 Y HA 0.401 4.951 4.550 -0.001 0.000 0.323 94 Y C 0.189 176.092 175.900 0.005 0.000 1.291 94 Y CA -0.764 57.311 58.100 -0.042 0.000 1.345 94 Y CB 0.536 39.017 38.460 0.034 0.000 1.320 94 Y HN 0.133 nan 8.280 nan 0.000 0.518 95 N N -0.107 118.736 118.700 0.239 0.000 2.399 95 N HA 0.450 5.190 4.740 -0.001 0.000 0.295 95 N C -0.969 174.595 175.510 0.089 0.000 1.048 95 N CA -0.632 52.465 53.050 0.079 0.000 0.886 95 N CB 1.596 40.145 38.487 0.105 0.000 1.185 95 N HN 0.645 nan 8.380 nan 0.000 0.487 96 T N -1.544 112.938 114.554 -0.119 0.000 2.907 96 T HA 0.624 4.973 4.350 -0.001 0.000 0.292 96 T C -1.244 173.240 174.700 -0.361 0.000 1.043 96 T CA -0.620 61.501 62.100 0.035 0.000 1.003 96 T CB 0.920 69.951 68.868 0.272 0.000 1.084 96 T HN 0.272 nan 8.240 nan 0.000 0.483 97 Y N 0.651 121.128 120.300 0.295 0.000 2.332 97 Y HA 0.571 5.120 4.550 -0.001 0.000 0.326 97 Y C -0.170 175.898 175.900 0.280 0.000 0.978 97 Y CA -1.146 57.073 58.100 0.198 0.000 1.205 97 Y CB 1.292 39.702 38.460 -0.085 0.000 1.131 97 Y HN 0.591 nan 8.280 nan 0.000 0.462 98 I N 2.226 122.950 120.570 0.258 0.000 2.359 98 I HA 0.212 4.381 4.170 -0.001 0.000 0.294 98 I C 0.396 176.651 176.117 0.231 0.000 0.987 98 I CA -0.793 60.529 61.300 0.036 0.000 1.225 98 I CB 1.647 39.478 38.000 -0.283 0.000 1.366 98 I HN 0.533 nan 8.210 nan 0.000 0.466 99 S N 5.855 121.699 115.700 0.241 0.000 2.546 99 S HA -0.050 4.420 4.470 -0.001 0.000 0.290 99 S C 1.225 175.757 174.600 -0.113 0.000 1.262 99 S CA 0.030 58.250 58.200 0.033 0.000 1.083 99 S CB 0.310 63.651 63.200 0.236 0.000 0.859 99 S HN 0.756 nan 8.310 nan 0.000 0.495 100 K N 4.087 124.339 120.400 -0.245 0.000 2.026 100 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 100 K C 1.998 178.462 176.600 -0.226 0.000 1.048 100 K CA 1.524 57.697 56.287 -0.190 0.000 0.929 100 K CB -0.245 32.138 32.500 -0.196 0.000 0.713 100 K HN 0.568 nan 8.250 nan 0.000 0.439 101 K N 0.324 120.551 120.400 -0.287 0.000 2.152 101 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 101 K C 0.673 176.883 176.600 -0.651 0.000 1.048 101 K CA 1.555 57.588 56.287 -0.423 0.000 0.933 101 K CB -0.011 32.230 32.500 -0.431 0.000 0.721 101 K HN 0.358 nan 8.250 nan 0.000 0.447 102 H N -1.198 117.710 119.070 -0.270 0.000 2.467 102 H HA 0.362 4.918 4.556 -0.001 0.000 0.275 102 H C 0.722 175.817 175.328 -0.389 0.000 1.131 102 H CA 0.424 56.184 56.048 -0.480 0.000 0.989 102 H CB 0.707 29.986 29.762 -0.805 0.000 1.696 102 H HN 0.245 nan 8.280 nan 0.000 0.574 103 A N 0.816 123.516 122.820 -0.200 0.000 2.015 103 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 103 A C 2.231 179.735 177.584 -0.133 0.000 1.163 103 A CA 1.442 53.390 52.037 -0.149 0.000 0.646 103 A CB 0.023 18.956 19.000 -0.110 0.000 0.806 103 A HN 0.233 nan 8.150 nan 0.000 0.448 104 E N 0.498 120.610 120.200 -0.147 0.000 2.268 104 E HA -0.099 4.250 4.350 -0.001 0.000 0.195 104 E C 1.383 177.933 176.600 -0.084 0.000 0.995 104 E CA 1.321 57.662 56.400 -0.098 0.000 0.836 104 E CB -0.214 29.426 29.700 -0.101 0.000 0.763 104 E HN 0.618 nan 8.360 nan 0.000 0.491 105 K N -0.087 120.212 120.400 -0.169 0.000 2.372 105 K HA 0.151 4.470 4.320 -0.001 0.000 0.200 105 K C -0.247 176.402 176.600 0.081 0.000 1.022 105 K CA 0.201 56.430 56.287 -0.096 0.000 1.125 105 K CB 0.316 32.606 32.500 -0.349 0.000 0.855 105 K HN -0.035 nan 8.250 nan 0.000 0.524 106 N N 0.665 119.359 118.700 -0.011 0.000 2.727 106 N HA -0.164 4.575 4.740 -0.001 0.000 0.251 106 N C -1.630 173.932 175.510 0.087 0.000 1.040 106 N CA 0.737 53.738 53.050 -0.083 0.000 0.712 106 N CB -1.166 37.382 38.487 0.101 0.000 0.912 106 N HN 0.241 nan 8.380 nan 0.000 0.545 107 W N 0.746 121.962 121.300 -0.140 0.000 2.358 107 W HA 0.467 5.127 4.660 -0.001 0.000 0.307 107 W C 0.499 176.999 176.519 -0.032 0.000 1.203 107 W CA -0.470 56.877 57.345 0.003 0.000 1.279 107 W CB -0.319 29.168 29.460 0.045 0.000 1.264 107 W HN 0.006 nan 8.180 nan 0.000 0.474 108 F N 1.333 121.421 119.950 0.230 0.000 2.497 108 F HA 0.489 5.015 4.527 -0.000 0.000 0.331 108 F C 0.398 176.304 175.800 0.177 0.000 1.060 108 F CA -1.392 56.720 58.000 0.186 0.000 0.989 108 F CB 0.483 39.526 39.000 0.073 0.000 1.245 108 F HN -0.281 nan 8.300 nan 0.000 0.486 109 V N 1.424 121.588 119.914 0.416 0.000 2.555 109 V HA 0.607 4.727 4.120 -0.001 0.000 0.286 109 V C 0.367 176.661 176.094 0.332 0.000 1.044 109 V CA 0.024 62.452 62.300 0.214 0.000 1.026 109 V CB 0.448 32.225 31.823 -0.077 0.000 0.981 109 V HN 0.883 nan 8.190 nan 0.000 0.480 110 G N 4.415 113.353 108.800 0.230 0.000 2.720 110 G HA2 0.665 4.624 3.960 -0.001 0.000 0.295 110 G HA3 0.665 4.624 3.960 -0.001 0.000 0.295 110 G C -1.729 173.215 174.900 0.072 0.000 1.437 110 G CA -0.719 44.486 45.100 0.174 0.000 0.886 110 G HN 0.568 nan 8.290 nan 0.000 0.509 111 L N 1.176 122.379 121.223 -0.034 0.000 2.362 111 L HA 0.491 4.831 4.340 -0.001 0.000 0.275 111 L C 0.372 177.137 176.870 -0.175 0.000 0.998 111 L CA -0.922 53.853 54.840 -0.108 0.000 0.820 111 L CB 2.315 44.302 42.059 -0.121 0.000 1.270 111 L HN 0.414 nan 8.230 nan 0.000 0.415 112 K N 1.558 121.857 120.400 -0.168 0.000 2.120 112 K HA 0.202 4.522 4.320 -0.001 0.000 0.245 112 K C 0.701 177.218 176.600 -0.140 0.000 1.024 112 K CA -0.485 55.713 56.287 -0.148 0.000 0.906 112 K CB 0.936 33.363 32.500 -0.122 0.000 1.051 112 K HN 0.431 nan 8.250 nan 0.000 0.491 113 K N 0.970 121.321 120.400 -0.081 0.000 2.280 113 K HA -0.148 4.171 4.320 -0.001 0.000 0.202 113 K C 1.152 177.799 176.600 0.079 0.000 1.047 113 K CA 1.439 57.724 56.287 -0.002 0.000 0.942 113 K CB -0.157 32.328 32.500 -0.024 0.000 0.739 113 K HN 0.507 nan 8.250 nan 0.000 0.457 114 N N -0.275 118.411 118.700 -0.023 0.000 2.336 114 N HA 0.009 4.749 4.740 -0.001 0.000 0.189 114 N C 0.925 176.350 175.510 -0.143 0.000 1.113 114 N CA 0.824 53.865 53.050 -0.014 0.000 0.858 114 N CB 0.618 39.088 38.487 -0.028 0.000 0.970 114 N HN 0.209 nan 8.380 nan 0.000 0.471 115 G N -1.267 107.241 108.800 -0.486 0.000 2.176 115 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.253 115 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.253 115 G C -0.149 174.521 174.900 -0.384 0.000 0.979 115 G CA 0.284 44.855 45.100 -0.881 0.000 0.641 115 G HN 0.448 nan 8.290 nan 0.000 0.530 116 S N -0.279 115.283 115.700 -0.230 0.000 2.586 116 S HA 0.531 5.001 4.470 -0.001 0.000 0.274 116 S C 0.919 175.447 174.600 -0.121 0.000 1.281 116 S CA -0.184 57.934 58.200 -0.136 0.000 1.035 116 S CB 1.226 64.369 63.200 -0.095 0.000 0.962 116 S HN 0.564 nan 8.310 nan 0.000 0.512 117 C N 2.996 122.250 119.300 -0.077 0.000 2.652 117 C HA 0.270 4.730 4.460 -0.001 0.000 0.412 117 C C 1.014 175.968 174.990 -0.059 0.000 1.294 117 C CA -0.549 58.439 59.018 -0.050 0.000 2.127 117 C CB -0.485 27.244 27.740 -0.019 0.000 2.691 117 C HN 0.722 nan 8.230 nan 0.000 0.615 118 K N 1.341 121.708 120.400 -0.055 0.000 2.144 118 K HA 0.325 4.645 4.320 -0.001 0.000 0.270 118 K C 0.239 176.787 176.600 -0.087 0.000 1.005 118 K CA -0.321 55.919 56.287 -0.079 0.000 0.932 118 K CB 0.725 33.171 32.500 -0.091 0.000 1.021 118 K HN 0.598 nan 8.250 nan 0.000 0.462 119 R N 0.763 121.184 120.500 -0.132 0.000 2.490 119 R HA 0.040 4.380 4.340 -0.001 0.000 0.280 119 R C 1.315 177.418 176.300 -0.328 0.000 1.077 119 R CA 0.289 56.264 56.100 -0.208 0.000 1.065 119 R CB 0.727 30.897 30.300 -0.216 0.000 1.003 119 R HN 0.897 nan 8.270 nan 0.000 0.470 120 G N 4.566 113.053 108.800 -0.523 0.000 2.681 120 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 120 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 120 G C -1.055 173.262 174.900 -0.971 0.000 1.210 120 G CA 0.632 45.241 45.100 -0.817 0.000 0.783 120 G HN 0.590 nan 8.290 nan 0.000 0.609 121 P HA -0.038 nan 4.420 nan 0.000 0.221 121 P C 1.622 178.837 177.300 -0.142 0.000 1.145 121 P CA 0.771 63.602 63.100 -0.448 0.000 0.795 121 P CB 0.098 31.636 31.700 -0.270 0.000 0.775 122 R N -0.811 119.581 120.500 -0.180 0.000 2.310 122 R HA 0.118 4.457 4.340 -0.001 0.000 0.202 122 R C 0.999 177.236 176.300 -0.105 0.000 0.933 122 R CA 0.489 56.539 56.100 -0.084 0.000 1.054 122 R CB -1.475 28.761 30.300 -0.106 0.000 0.985 122 R HN 0.305 nan 8.270 nan 0.000 0.489 123 T N -0.216 114.290 114.554 -0.079 0.000 2.934 123 T HA 0.507 4.857 4.350 -0.001 0.000 0.283 123 T C 0.078 174.782 174.700 0.007 0.000 1.005 123 T CA -0.601 61.425 62.100 -0.123 0.000 1.041 123 T CB 1.636 70.548 68.868 0.073 0.000 1.042 123 T HN 0.446 nan 8.240 nan 0.000 0.505 124 H N -1.049 118.019 119.070 -0.004 0.000 3.024 124 H HA 0.218 4.774 4.556 -0.001 0.000 0.324 124 H C -1.632 173.601 175.328 -0.158 0.000 1.347 124 H CA -1.043 55.052 56.048 0.078 0.000 1.182 124 H CB -0.027 29.815 29.762 0.134 0.000 1.889 124 H HN 0.543 nan 8.280 nan 0.000 0.528 125 Y N 0.568 121.000 120.300 0.220 0.000 2.805 125 Y HA 0.229 4.778 4.550 -0.001 0.000 0.337 125 Y C 1.813 177.771 175.900 0.098 0.000 1.252 125 Y CA 2.810 60.941 58.100 0.052 0.000 1.515 125 Y CB 0.308 38.878 38.460 0.184 0.000 1.305 125 Y HN 1.065 nan 8.280 nan 0.000 0.600 126 G N 1.400 110.309 108.800 0.182 0.000 2.232 126 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.226 126 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.226 126 G C 0.069 174.982 174.900 0.021 0.000 0.996 126 G CA -0.229 44.941 45.100 0.117 0.000 0.626 126 G HN 0.549 nan 8.290 nan 0.000 0.509 127 Q N 0.150 119.902 119.800 -0.081 0.000 2.306 127 Q HA 0.550 4.889 4.340 -0.001 0.000 0.241 127 Q C 1.003 176.863 176.000 -0.234 0.000 0.948 127 Q CA -0.226 55.468 55.803 -0.181 0.000 0.886 127 Q CB 1.070 29.600 28.738 -0.346 0.000 1.227 127 Q HN 0.299 nan 8.270 nan 0.000 0.457 128 K N 0.821 121.087 120.400 -0.223 0.000 2.305 128 K HA -0.026 4.294 4.320 -0.001 0.000 0.199 128 K C 1.765 178.154 176.600 -0.352 0.000 1.047 128 K CA 0.744 56.858 56.287 -0.288 0.000 0.976 128 K CB 0.060 32.420 32.500 -0.232 0.000 0.765 128 K HN 0.667 nan 8.250 nan 0.000 0.474 129 A N 2.007 124.643 122.820 -0.307 0.000 2.032 129 A HA -0.162 4.158 4.320 -0.001 0.000 0.221 129 A C 2.024 179.398 177.584 -0.351 0.000 1.165 129 A CA 1.421 53.272 52.037 -0.311 0.000 0.645 129 A CB -0.760 18.096 19.000 -0.239 0.000 0.807 129 A HN 0.501 nan 8.150 nan 0.000 0.453 130 I N -3.323 117.039 120.570 -0.347 0.000 3.793 130 I HA 0.303 4.473 4.170 -0.001 0.000 0.315 130 I C -0.190 175.822 176.117 -0.174 0.000 1.275 130 I CA -0.181 60.983 61.300 -0.227 0.000 1.214 130 I CB -0.059 37.637 38.000 -0.507 0.000 1.018 130 I HN -0.005 nan 8.210 nan 0.000 0.439 131 L N 2.063 123.026 121.223 -0.433 0.000 2.265 131 L HA 0.468 4.808 4.340 -0.001 0.000 0.288 131 L C -0.956 175.644 176.870 -0.450 0.000 1.058 131 L CA -0.175 54.417 54.840 -0.414 0.000 0.809 131 L CB 0.646 42.189 42.059 -0.860 0.000 1.179 131 L HN 0.027 nan 8.230 nan 0.000 0.429 132 F N 3.344 123.360 119.950 0.109 0.000 2.561 132 F HA 0.629 5.156 4.527 -0.001 0.000 0.321 132 F C -0.185 175.798 175.800 0.305 0.000 1.065 132 F CA -0.661 57.465 58.000 0.209 0.000 0.934 132 F CB 1.970 41.124 39.000 0.257 0.000 1.215 132 F HN 0.170 nan 8.300 nan 0.000 0.471 133 L N 4.121 125.651 121.223 0.511 0.000 2.376 133 L HA 0.443 4.782 4.340 -0.001 0.000 0.275 133 L C -2.579 174.481 176.870 0.316 0.000 0.987 133 L CA -1.982 53.052 54.840 0.324 0.000 0.828 133 L CB 2.364 44.578 42.059 0.258 0.000 1.249 133 L HN 0.272 nan 8.230 nan 0.000 0.409 134 P HA 0.249 nan 4.420 nan 0.000 0.281 134 P C -1.063 176.316 177.300 0.131 0.000 1.286 134 P CA -0.089 63.123 63.100 0.188 0.000 0.772 134 P CB 0.865 32.654 31.700 0.147 0.000 0.862 135 L N 6.001 127.314 121.223 0.150 0.000 2.334 135 L HA 0.542 4.881 4.340 -0.001 0.000 0.272 135 L C -2.234 174.668 176.870 0.054 0.000 1.020 135 L CA -3.025 51.870 54.840 0.092 0.000 0.812 135 L CB 1.564 43.694 42.059 0.118 0.000 1.264 135 L HN 0.100 nan 8.230 nan 0.000 0.439 136 P HA 0.019 nan 4.420 nan 0.000 0.269 136 P C -0.726 176.562 177.300 -0.019 0.000 1.209 136 P CA -0.337 62.763 63.100 0.001 0.000 0.776 136 P CB 0.578 32.274 31.700 -0.007 0.000 0.876 137 V N 0.145 120.041 119.914 -0.030 0.000 2.649 137 V HA 0.305 4.425 4.120 -0.001 0.000 0.292 137 V C 0.677 176.736 176.094 -0.059 0.000 1.055 137 V CA -0.540 61.724 62.300 -0.060 0.000 1.023 137 V CB 0.823 32.613 31.823 -0.056 0.000 0.992 137 V HN 0.567 nan 8.190 nan 0.000 0.480 138 S N 3.152 118.804 115.700 -0.080 0.000 2.560 138 S HA 0.252 4.722 4.470 -0.001 0.000 0.276 138 S C 0.466 175.035 174.600 -0.050 0.000 1.350 138 S CA 0.229 58.389 58.200 -0.066 0.000 1.024 138 S CB 0.180 63.331 63.200 -0.081 0.000 0.864 138 S HN 1.115 nan 8.310 nan 0.000 0.536 139 S N 0.000 115.676 115.700 -0.040 0.000 2.498 139 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 139 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 139 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517