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 2hsj_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXAVQLLE NWLLKEQEKI QTKYRHLNHI SVVEPNILFI GDSIVEYYPL DATA SEQUENCE QELFGTSKTI VNRGIRGYQT GLLLENLDAH LYGGAVDKIF LLIGTNDIGK DATA SEQUENCE DVPVNEALNN LEAIIQSVAR DYPLTEIKLL SILPVNEREE YQQAVYIRSN DATA SEQUENCE EKIQNWNQAY QELASAYXQV EFVPVFDCLT DQAGQLKKEY TTDGLHLSIA DATA SEQUENCE GYQALSKSLK DYLY 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.612 174.600 0.020 0.000 1.055 -2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 -2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 -1 N N 0.593 119.306 118.700 0.022 0.000 2.478 -1 N HA 0.552 5.292 4.740 -0.000 0.000 0.291 -1 N C -0.414 175.110 175.510 0.023 0.000 1.090 -1 N CA -0.112 52.950 53.050 0.021 0.000 0.911 -1 N CB 1.924 40.423 38.487 0.020 0.000 1.546 -1 N HN 0.841 nan 8.380 nan 0.000 0.500 3 V N 1.030 120.970 119.914 0.043 0.000 2.231 3 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 3 V C 2.692 178.817 176.094 0.051 0.000 1.054 3 V CA 2.646 64.971 62.300 0.042 0.000 1.015 3 V CB -0.578 31.263 31.823 0.029 0.000 0.638 3 V HN 0.605 nan 8.190 nan 0.000 0.444 4 Q N -0.387 119.441 119.800 0.045 0.000 2.077 4 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 4 Q C 2.153 178.191 176.000 0.063 0.000 0.989 4 Q CA 1.988 57.819 55.803 0.048 0.000 0.853 4 Q CB -0.573 28.187 28.738 0.037 0.000 0.907 4 Q HN 0.652 nan 8.270 nan 0.000 0.418 5 L N -0.254 121.007 121.223 0.064 0.000 2.141 5 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 5 L C 2.416 179.374 176.870 0.147 0.000 1.094 5 L CA 0.503 55.387 54.840 0.073 0.000 0.763 5 L CB -0.362 41.718 42.059 0.035 0.000 0.908 5 L HN 0.175 nan 8.230 nan 0.000 0.437 6 L N -0.387 120.941 121.223 0.175 0.000 2.056 6 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 6 L C 2.629 179.614 176.870 0.192 0.000 1.078 6 L CA 1.343 56.337 54.840 0.258 0.000 0.749 6 L CB -0.470 41.695 42.059 0.177 0.000 0.901 6 L HN 0.362 nan 8.230 nan 0.000 0.433 7 E N 0.471 120.742 120.200 0.118 0.000 2.085 7 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 7 E C 1.837 178.509 176.600 0.119 0.000 0.994 7 E CA 1.425 57.881 56.400 0.092 0.000 0.801 7 E CB 0.134 29.873 29.700 0.065 0.000 0.743 7 E HN 0.442 nan 8.360 nan 0.000 0.453 8 N N 0.277 119.054 118.700 0.128 0.000 2.166 8 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 8 N C 1.246 176.876 175.510 0.200 0.000 1.019 8 N CA 0.994 54.120 53.050 0.126 0.000 0.856 8 N CB -0.653 37.885 38.487 0.085 0.000 0.993 8 N HN 0.381 nan 8.380 nan 0.000 0.426 9 W N 1.900 123.210 121.300 0.017 0.000 2.333 9 W HA -0.094 4.566 4.660 -0.000 0.000 0.316 9 W C 2.061 178.594 176.519 0.023 0.000 1.215 9 W CA 0.733 58.087 57.345 0.016 0.000 1.278 9 W CB -0.994 28.474 29.460 0.013 0.000 1.154 9 W HN 0.099 nan 8.180 nan 0.000 0.486 10 L N 0.745 122.097 121.223 0.215 0.000 2.017 10 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 10 L C 2.518 179.454 176.870 0.111 0.000 1.073 10 L CA 2.040 56.922 54.840 0.070 0.000 0.745 10 L CB -1.240 40.834 42.059 0.025 0.000 0.894 10 L HN -0.005 nan 8.230 nan 0.000 0.432 11 L N -0.656 120.641 121.223 0.124 0.000 2.012 11 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 11 L C 2.620 179.558 176.870 0.114 0.000 1.073 11 L CA 1.677 56.585 54.840 0.113 0.000 0.748 11 L CB -0.751 41.366 42.059 0.097 0.000 0.891 11 L HN 0.236 nan 8.230 nan 0.000 0.431 12 K N -0.224 120.256 120.400 0.133 0.000 2.001 12 K HA -0.210 4.110 4.320 -0.000 0.000 0.214 12 K C 2.153 178.821 176.600 0.114 0.000 1.050 12 K CA 1.596 57.955 56.287 0.120 0.000 0.934 12 K CB -0.180 32.402 32.500 0.137 0.000 0.718 12 K HN 0.232 nan 8.250 nan 0.000 0.443 13 E N 1.005 121.298 120.200 0.154 0.000 2.085 13 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 13 E C 2.115 178.737 176.600 0.037 0.000 0.994 13 E CA 1.374 57.837 56.400 0.104 0.000 0.801 13 E CB -0.158 29.604 29.700 0.103 0.000 0.743 13 E HN 0.411 nan 8.360 nan 0.000 0.453 14 Q N 0.368 120.200 119.800 0.054 0.000 2.084 14 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 14 Q C 2.248 178.271 176.000 0.037 0.000 0.978 14 Q CA 1.375 57.206 55.803 0.046 0.000 0.844 14 Q CB -0.144 28.680 28.738 0.142 0.000 0.898 14 Q HN 0.352 nan 8.270 nan 0.000 0.426 15 E N 1.264 121.501 120.200 0.060 0.000 2.077 15 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 15 E C 1.663 178.267 176.600 0.007 0.000 0.989 15 E CA 1.058 57.487 56.400 0.049 0.000 0.800 15 E CB 0.161 29.896 29.700 0.058 0.000 0.746 15 E HN 0.199 nan 8.360 nan 0.000 0.452 16 K N 0.136 120.535 120.400 -0.002 0.000 2.057 16 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 16 K C 2.152 178.690 176.600 -0.103 0.000 1.049 16 K CA 1.492 57.763 56.287 -0.028 0.000 0.931 16 K CB -0.089 32.408 32.500 -0.006 0.000 0.714 16 K HN 0.226 nan 8.250 nan 0.000 0.440 17 I N 1.052 121.520 120.570 -0.171 0.000 2.353 17 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 17 I C 2.283 178.100 176.117 -0.500 0.000 1.119 17 I CA 1.149 62.207 61.300 -0.404 0.000 1.417 17 I CB -0.192 37.524 38.000 -0.473 0.000 1.078 17 I HN 0.185 nan 8.210 nan 0.000 0.421 18 Q N 0.158 119.815 119.800 -0.239 0.000 2.096 18 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 18 Q C 2.225 178.200 176.000 -0.043 0.000 0.982 18 Q CA 2.141 57.881 55.803 -0.105 0.000 0.850 18 Q CB -0.283 28.479 28.738 0.039 0.000 0.901 18 Q HN 0.467 nan 8.270 nan 0.000 0.422 19 T N 0.877 115.410 114.554 -0.034 0.000 2.746 19 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 19 T C 1.661 176.383 174.700 0.036 0.000 1.039 19 T CA 1.299 63.408 62.100 0.015 0.000 1.142 19 T CB -0.122 68.757 68.868 0.017 0.000 0.866 19 T HN 0.245 nan 8.240 nan 0.000 0.444 20 K N -0.150 120.230 120.400 -0.033 0.000 2.009 20 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 20 K C 2.087 178.749 176.600 0.104 0.000 1.049 20 K CA 1.469 57.752 56.287 -0.008 0.000 0.929 20 K CB -0.246 32.184 32.500 -0.118 0.000 0.714 20 K HN 0.277 nan 8.250 nan 0.000 0.440 21 Y N 1.041 121.309 120.300 -0.054 0.000 2.224 21 Y HA -0.102 4.448 4.550 -0.000 0.000 0.289 21 Y C 2.362 178.208 175.900 -0.090 0.000 1.146 21 Y CA 0.977 59.018 58.100 -0.098 0.000 1.182 21 Y CB -0.532 37.824 38.460 -0.173 0.000 0.983 21 Y HN 0.102 nan 8.280 nan 0.000 0.524 22 R N -1.114 119.462 120.500 0.127 0.000 2.096 22 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 22 R C 2.078 178.455 176.300 0.129 0.000 1.127 22 R CA 1.652 57.797 56.100 0.076 0.000 0.968 22 R CB -0.548 29.804 30.300 0.087 0.000 0.861 22 R HN 0.525 nan 8.270 nan 0.000 0.440 23 H N 0.196 119.300 119.070 0.056 0.000 2.372 23 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 23 H C 2.094 177.424 175.328 0.003 0.000 1.065 23 H CA 0.801 56.895 56.048 0.078 0.000 1.364 23 H CB 0.225 30.014 29.762 0.046 0.000 1.406 23 H HN 0.069 nan 8.280 nan 0.000 0.521 24 L N 0.603 121.863 121.223 0.060 0.000 2.131 24 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 24 L C 1.948 178.604 176.870 -0.357 0.000 1.092 24 L CA 0.718 55.487 54.840 -0.119 0.000 0.759 24 L CB -0.331 41.670 42.059 -0.097 0.000 0.903 24 L HN 0.399 nan 8.230 nan 0.000 0.435 25 N N -0.845 117.591 118.700 -0.440 0.000 2.272 25 N HA -0.193 4.546 4.740 -0.000 0.000 0.185 25 N C 1.715 176.888 175.510 -0.562 0.000 1.014 25 N CA 1.149 53.721 53.050 -0.797 0.000 0.870 25 N CB -0.256 37.952 38.487 -0.466 0.000 0.975 25 N HN 0.449 nan 8.380 nan 0.000 0.433 26 H N -0.374 118.611 119.070 -0.141 0.000 2.486 26 H HA 0.182 4.737 4.556 -0.000 0.000 0.287 26 H C 1.814 177.132 175.328 -0.016 0.000 1.010 26 H CA 0.763 56.791 56.048 -0.033 0.000 1.324 26 H CB 0.604 30.381 29.762 0.025 0.000 1.446 26 H HN 0.332 nan 8.280 nan 0.000 0.537 27 I N -1.620 119.007 120.570 0.094 0.000 4.082 27 I HA 0.239 4.409 4.170 -0.000 0.000 0.337 27 I C 0.801 176.909 176.117 -0.015 0.000 1.352 27 I CA -0.257 61.075 61.300 0.054 0.000 1.097 27 I CB 0.480 38.517 38.000 0.061 0.000 1.048 27 I HN -0.156 nan 8.210 nan 0.000 0.393 28 S N 1.726 117.372 115.700 -0.091 0.000 2.558 28 S HA 0.046 4.516 4.470 -0.000 0.000 0.291 28 S C 1.226 175.851 174.600 0.042 0.000 1.306 28 S CA 0.246 58.417 58.200 -0.048 0.000 1.056 28 S CB 1.133 64.274 63.200 -0.099 0.000 0.836 28 S HN 0.429 nan 8.310 nan 0.000 0.504 29 V N 3.472 123.414 119.914 0.046 0.000 3.647 29 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 29 V C 0.438 176.571 176.094 0.064 0.000 1.314 29 V CA 0.471 62.801 62.300 0.050 0.000 1.125 29 V CB -0.768 31.072 31.823 0.029 0.000 0.907 29 V HN 0.725 nan 8.190 nan 0.000 0.434 30 V N -2.568 117.403 119.914 0.096 0.000 2.881 30 V HA 0.698 4.818 4.120 -0.000 0.000 0.316 30 V C -0.432 175.720 176.094 0.096 0.000 1.070 30 V CA -0.753 61.593 62.300 0.077 0.000 0.976 30 V CB 2.019 33.875 31.823 0.054 0.000 1.038 30 V HN 0.228 nan 8.190 nan 0.000 0.446 31 E N 3.190 123.402 120.200 0.020 0.000 2.081 31 E HA 0.432 4.782 4.350 -0.000 0.000 0.276 31 E C -2.683 173.842 176.600 -0.125 0.000 0.950 31 E CA -1.922 54.454 56.400 -0.041 0.000 0.776 31 E CB 1.677 31.360 29.700 -0.028 0.000 1.094 31 E HN 0.636 nan 8.360 nan 0.000 0.402 32 P HA 0.046 nan 4.420 nan 0.000 0.271 32 P C 0.533 177.702 177.300 -0.218 0.000 1.226 32 P CA 0.060 62.993 63.100 -0.279 0.000 0.765 32 P CB 0.824 32.243 31.700 -0.469 0.000 0.835 33 N N 3.274 121.865 118.700 -0.181 0.000 2.290 33 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 33 N C -0.090 175.303 175.510 -0.195 0.000 1.016 33 N CA 0.741 53.689 53.050 -0.170 0.000 0.871 33 N CB 0.308 38.695 38.487 -0.166 0.000 0.987 33 N HN 0.257 nan 8.380 nan 0.000 0.431 34 I N 2.108 122.541 120.570 -0.230 0.000 2.498 34 I HA 0.370 4.539 4.170 -0.000 0.000 0.290 34 I C -0.529 175.449 176.117 -0.232 0.000 1.032 34 I CA -0.611 60.541 61.300 -0.246 0.000 1.073 34 I CB 1.922 39.692 38.000 -0.382 0.000 1.251 34 I HN -0.060 nan 8.210 nan 0.000 0.426 35 L N 5.607 126.709 121.223 -0.202 0.000 2.295 35 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 35 L C -0.721 176.099 176.870 -0.083 0.000 1.035 35 L CA -0.431 54.316 54.840 -0.155 0.000 0.806 35 L CB 1.624 43.572 42.059 -0.184 0.000 1.214 35 L HN 0.408 nan 8.230 nan 0.000 0.426 36 F N 4.688 124.564 119.950 -0.124 0.000 2.361 36 F HA 0.524 5.050 4.527 -0.000 0.000 0.364 36 F C -0.096 175.701 175.800 -0.006 0.000 1.117 36 F CA -0.531 57.432 58.000 -0.061 0.000 1.071 36 F CB 0.751 39.663 39.000 -0.148 0.000 1.188 36 F HN 0.266 nan 8.300 nan 0.000 0.464 37 I N 4.712 125.495 120.570 0.356 0.000 2.530 37 I HA 0.782 4.952 4.170 -0.000 0.000 0.297 37 I C 0.291 176.567 176.117 0.264 0.000 1.011 37 I CA -0.404 61.034 61.300 0.231 0.000 1.107 37 I CB 1.747 39.803 38.000 0.092 0.000 1.285 37 I HN 0.730 nan 8.210 nan 0.000 0.436 38 G N 4.422 113.340 108.800 0.197 0.000 2.441 38 G HA2 0.072 4.032 3.960 -0.000 0.000 0.222 38 G HA3 0.072 4.032 3.960 -0.000 0.000 0.222 38 G C -1.701 173.293 174.900 0.157 0.000 1.254 38 G CA -0.207 45.016 45.100 0.205 0.000 0.959 38 G HN 0.593 nan 8.290 nan 0.000 0.474 39 D N -0.561 119.920 120.400 0.134 0.000 2.509 39 D HA 0.543 5.183 4.640 -0.000 0.000 0.275 39 D C 1.869 178.127 176.300 -0.070 0.000 1.189 39 D CA 0.697 54.744 54.000 0.078 0.000 1.098 39 D CB -0.268 40.600 40.800 0.114 0.000 1.177 39 D HN 0.314 nan 8.370 nan 0.000 0.599 40 S N -0.741 114.883 115.700 -0.128 0.000 2.370 40 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 40 S C 1.976 176.355 174.600 -0.367 0.000 1.033 40 S CA 0.708 58.653 58.200 -0.425 0.000 1.011 40 S CB -0.419 62.690 63.200 -0.151 0.000 0.852 40 S HN 0.406 nan 8.310 nan 0.000 0.457 41 I N 1.510 122.045 120.570 -0.058 0.000 2.264 41 I HA -0.108 4.061 4.170 -0.000 0.000 0.248 41 I C 2.245 178.439 176.117 0.128 0.000 1.111 41 I CA 1.038 62.387 61.300 0.082 0.000 1.382 41 I CB -1.620 36.392 38.000 0.020 0.000 1.060 41 I HN 0.179 nan 8.210 nan 0.000 0.418 42 V N 0.700 120.626 119.914 0.021 0.000 2.283 42 V HA -0.232 3.887 4.120 -0.000 0.000 0.243 42 V C 2.569 178.628 176.094 -0.059 0.000 1.039 42 V CA 1.781 64.047 62.300 -0.057 0.000 1.016 42 V CB -0.716 31.100 31.823 -0.012 0.000 0.650 42 V HN 0.411 nan 8.190 nan 0.000 0.449 43 E N -0.274 119.848 120.200 -0.129 0.000 2.130 43 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 43 E C 1.824 178.450 176.600 0.042 0.000 0.998 43 E CA 1.813 58.151 56.400 -0.103 0.000 0.806 43 E CB -0.069 29.478 29.700 -0.255 0.000 0.738 43 E HN 0.744 nan 8.360 nan 0.000 0.459 44 Y N -1.387 118.939 120.300 0.043 0.000 2.466 44 Y HA 0.115 4.664 4.550 -0.000 0.000 0.272 44 Y C -0.009 175.769 175.900 -0.203 0.000 1.169 44 Y CA -0.553 57.538 58.100 -0.016 0.000 1.285 44 Y CB -0.895 37.599 38.460 0.057 0.000 1.078 44 Y HN 0.052 nan 8.280 nan 0.000 0.523 45 Y N 5.307 125.441 120.300 -0.278 0.000 2.496 45 Y HA 0.162 4.711 4.550 -0.000 0.000 0.334 45 Y C -1.866 173.731 175.900 -0.505 0.000 1.080 45 Y CA -2.603 55.060 58.100 -0.728 0.000 1.355 45 Y CB 0.870 39.053 38.460 -0.462 0.000 1.193 45 Y HN -0.040 nan 8.280 nan 0.000 0.523 46 P HA 0.047 nan 4.420 nan 0.000 0.244 46 P C 0.290 177.594 177.300 0.006 0.000 1.769 46 P CA 0.321 63.361 63.100 -0.099 0.000 1.102 46 P CB 0.024 31.627 31.700 -0.163 0.000 1.937 47 L N 0.746 121.960 121.223 -0.014 0.000 2.017 47 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 47 L C 2.839 179.753 176.870 0.073 0.000 1.073 47 L CA 1.683 56.517 54.840 -0.011 0.000 0.745 47 L CB -0.791 41.215 42.059 -0.088 0.000 0.894 47 L HN 0.263 nan 8.230 nan 0.000 0.432 48 Q N 0.527 120.342 119.800 0.026 0.000 2.061 48 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 48 Q C 1.926 177.941 176.000 0.025 0.000 0.984 48 Q CA 1.958 57.780 55.803 0.031 0.000 0.846 48 Q CB -0.014 28.729 28.738 0.009 0.000 0.902 48 Q HN 0.555 nan 8.270 nan 0.000 0.421 49 E N -0.269 119.928 120.200 -0.005 0.000 2.358 49 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 49 E C 1.826 178.402 176.600 -0.039 0.000 1.010 49 E CA 0.448 56.837 56.400 -0.018 0.000 0.856 49 E CB 0.259 29.942 29.700 -0.029 0.000 0.795 49 E HN 0.415 nan 8.360 nan 0.000 0.504 50 L N -1.176 120.000 121.223 -0.078 0.000 2.470 50 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 50 L C 1.372 178.094 176.870 -0.247 0.000 1.071 50 L CA 0.168 54.897 54.840 -0.185 0.000 0.850 50 L CB 0.203 42.107 42.059 -0.258 0.000 1.040 50 L HN 0.063 nan 8.230 nan 0.000 0.475 51 F N 0.230 120.191 119.950 0.019 0.000 2.678 51 F HA 0.410 4.937 4.527 -0.000 0.000 0.291 51 F C 1.551 177.352 175.800 0.002 0.000 1.123 51 F CA 0.370 58.373 58.000 0.005 0.000 1.395 51 F CB -0.041 38.929 39.000 -0.050 0.000 1.121 51 F HN 0.082 nan 8.300 nan 0.000 0.592 52 G N 0.353 109.246 108.800 0.155 0.000 2.698 52 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 52 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 52 G C 0.557 175.501 174.900 0.072 0.000 1.345 52 G CA -0.050 45.106 45.100 0.093 0.000 0.871 52 G HN 0.372 nan 8.290 nan 0.000 0.540 53 T N -3.617 110.963 114.554 0.044 0.000 3.040 53 T HA 0.445 4.795 4.350 -0.000 0.000 0.266 53 T C 2.059 176.767 174.700 0.012 0.000 1.005 53 T CA 1.360 63.473 62.100 0.021 0.000 0.906 53 T CB 0.456 69.333 68.868 0.016 0.000 1.082 53 T HN 0.805 nan 8.240 nan 0.000 0.531 54 S N 1.264 116.979 115.700 0.025 0.000 2.402 54 S HA 0.093 4.563 4.470 -0.000 0.000 0.229 54 S C 0.842 175.441 174.600 -0.001 0.000 1.021 54 S CA 0.647 58.861 58.200 0.023 0.000 0.974 54 S CB -0.129 63.099 63.200 0.047 0.000 0.800 54 S HN 0.614 nan 8.310 nan 0.000 0.484 55 K N 2.230 122.614 120.400 -0.027 0.000 2.235 55 K HA 0.240 4.560 4.320 -0.000 0.000 0.266 55 K C -1.230 175.305 176.600 -0.109 0.000 0.980 55 K CA -0.190 56.038 56.287 -0.098 0.000 0.849 55 K CB 0.987 33.377 32.500 -0.183 0.000 1.098 55 K HN -0.091 nan 8.250 nan 0.000 0.445 56 T N 5.705 120.193 114.554 -0.111 0.000 2.738 56 T HA 0.290 4.640 4.350 -0.000 0.000 0.294 56 T C 0.049 174.660 174.700 -0.149 0.000 0.914 56 T CA -0.172 61.867 62.100 -0.102 0.000 1.052 56 T CB -0.234 68.588 68.868 -0.078 0.000 0.897 56 T HN 0.422 nan 8.240 nan 0.000 0.522 57 I N 3.587 124.070 120.570 -0.145 0.000 2.378 57 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 57 I C -0.300 175.752 176.117 -0.110 0.000 0.992 57 I CA -1.072 60.120 61.300 -0.180 0.000 1.154 57 I CB 1.762 39.621 38.000 -0.235 0.000 1.315 57 I HN 0.235 nan 8.210 nan 0.000 0.448 58 V N 5.595 125.444 119.914 -0.108 0.000 2.513 58 V HA 0.308 4.427 4.120 -0.000 0.000 0.299 58 V C 0.101 176.166 176.094 -0.050 0.000 1.035 58 V CA -0.789 61.472 62.300 -0.065 0.000 0.889 58 V CB 1.934 33.724 31.823 -0.055 0.000 0.988 58 V HN 0.656 nan 8.190 nan 0.000 0.440 59 N N 4.140 122.811 118.700 -0.047 0.000 2.422 59 N HA 0.266 5.006 4.740 -0.000 0.000 0.264 59 N C -0.074 175.340 175.510 -0.159 0.000 1.063 59 N CA -0.271 52.755 53.050 -0.040 0.000 0.959 59 N CB 0.796 39.279 38.487 -0.007 0.000 1.087 59 N HN 0.459 nan 8.380 nan 0.000 0.483 60 R N 2.155 122.588 120.500 -0.112 0.000 2.776 60 R HA 0.297 4.637 4.340 -0.000 0.000 0.391 60 R C 0.132 176.541 176.300 0.183 0.000 1.116 60 R CA -0.473 55.463 56.100 -0.273 0.000 1.056 60 R CB 0.572 30.756 30.300 -0.193 0.000 1.369 60 R HN 0.536 nan 8.270 nan 0.000 0.590 61 G N 0.329 109.236 108.800 0.179 0.000 2.451 61 G HA2 0.649 4.609 3.960 -0.000 0.000 0.303 61 G HA3 0.649 4.609 3.960 -0.000 0.000 0.303 61 G C -0.283 174.665 174.900 0.080 0.000 1.166 61 G CA -0.349 44.826 45.100 0.126 0.000 0.884 61 G HN 0.161 nan 8.290 nan 0.000 0.514 62 I N 0.912 121.384 120.570 -0.164 0.000 2.571 62 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 62 I C 0.348 176.319 176.117 -0.243 0.000 1.115 62 I CA -0.985 60.129 61.300 -0.311 0.000 1.045 62 I CB 2.232 39.813 38.000 -0.698 0.000 1.238 62 I HN 0.697 nan 8.210 nan 0.000 0.424 63 R N 4.215 124.602 120.500 -0.188 0.000 2.638 63 R HA 0.209 4.549 4.340 -0.000 0.000 0.268 63 R C 0.766 177.071 176.300 0.009 0.000 1.006 63 R CA 0.716 56.739 56.100 -0.127 0.000 1.088 63 R CB 0.048 30.319 30.300 -0.048 0.000 0.950 63 R HN 0.963 nan 8.270 nan 0.000 0.419 64 G N 0.862 109.697 108.800 0.057 0.000 2.168 64 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 64 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 64 G C -0.408 174.613 174.900 0.202 0.000 0.977 64 G CA 0.439 45.605 45.100 0.108 0.000 0.659 64 G HN 0.685 nan 8.290 nan 0.000 0.533 65 Y N 1.129 121.446 120.300 0.028 0.000 2.379 65 Y HA 0.535 5.085 4.550 -0.000 0.000 0.337 65 Y C 1.018 176.946 175.900 0.046 0.000 1.238 65 Y CA -0.356 57.769 58.100 0.042 0.000 1.405 65 Y CB 0.664 39.151 38.460 0.045 0.000 1.310 65 Y HN 0.431 nan 8.280 nan 0.000 0.569 66 Q N -0.097 119.709 119.800 0.010 0.000 2.458 66 Q HA 0.244 4.583 4.340 -0.000 0.000 0.282 66 Q C 0.977 176.921 176.000 -0.093 0.000 1.106 66 Q CA -0.228 55.578 55.803 0.004 0.000 0.814 66 Q CB 1.833 30.580 28.738 0.014 0.000 1.425 66 Q HN 0.764 nan 8.270 nan 0.000 0.437 67 T N -2.555 112.001 114.554 0.004 0.000 2.720 67 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 67 T C 1.662 176.305 174.700 -0.094 0.000 1.037 67 T CA 1.539 63.623 62.100 -0.026 0.000 1.144 67 T CB -0.634 68.261 68.868 0.044 0.000 0.864 67 T HN 0.783 nan 8.240 nan 0.000 0.444 68 G N 1.455 110.211 108.800 -0.072 0.000 2.422 68 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 68 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 68 G C 1.570 176.383 174.900 -0.145 0.000 1.146 68 G CA 0.726 45.779 45.100 -0.080 0.000 0.769 68 G HN 0.541 nan 8.290 nan 0.000 0.547 69 L N -0.347 120.722 121.223 -0.257 0.000 2.093 69 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 69 L C 2.645 179.198 176.870 -0.527 0.000 1.085 69 L CA 0.390 54.999 54.840 -0.385 0.000 0.755 69 L CB -0.426 41.299 42.059 -0.557 0.000 0.904 69 L HN 0.231 nan 8.230 nan 0.000 0.435 70 L N -0.024 120.798 121.223 -0.668 0.000 2.027 70 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 70 L C 2.321 179.107 176.870 -0.141 0.000 1.074 70 L CA 1.580 56.170 54.840 -0.417 0.000 0.745 70 L CB -0.545 41.349 42.059 -0.275 0.000 0.898 70 L HN 0.115 nan 8.230 nan 0.000 0.433 71 L N -0.019 121.130 121.223 -0.122 0.000 2.012 71 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 71 L C 2.509 179.371 176.870 -0.013 0.000 1.073 71 L CA 2.215 57.023 54.840 -0.054 0.000 0.748 71 L CB -0.944 41.082 42.059 -0.054 0.000 0.891 71 L HN 0.561 nan 8.230 nan 0.000 0.431 72 E N -0.779 119.407 120.200 -0.024 0.000 2.110 72 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 72 E C 0.689 177.327 176.600 0.063 0.000 0.988 72 E CA 1.232 57.640 56.400 0.013 0.000 0.804 72 E CB 0.016 29.716 29.700 0.000 0.000 0.745 72 E HN 0.619 nan 8.360 nan 0.000 0.458 73 N N 0.687 119.448 118.700 0.103 0.000 2.328 73 N HA 0.002 4.742 4.740 -0.000 0.000 0.247 73 N C 1.037 176.736 175.510 0.316 0.000 1.165 73 N CA -0.075 53.102 53.050 0.212 0.000 0.873 73 N CB 0.720 39.392 38.487 0.307 0.000 1.125 73 N HN 0.142 nan 8.380 nan 0.000 0.513 74 L N 2.242 123.594 121.223 0.215 0.000 2.127 74 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 74 L C 2.046 179.080 176.870 0.272 0.000 1.089 74 L CA 1.859 56.840 54.840 0.236 0.000 0.757 74 L CB -0.389 41.735 42.059 0.107 0.000 0.899 74 L HN 0.238 nan 8.230 nan 0.000 0.434 75 D N -0.631 119.888 120.400 0.198 0.000 2.221 75 D HA -0.225 4.415 4.640 -0.000 0.000 0.204 75 D C 1.792 178.172 176.300 0.132 0.000 0.982 75 D CA 1.203 55.296 54.000 0.155 0.000 0.857 75 D CB -0.236 40.635 40.800 0.118 0.000 0.934 75 D HN 0.446 nan 8.370 nan 0.000 0.475 76 A N 0.351 123.254 122.820 0.138 0.000 2.121 76 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 76 A C 1.642 179.127 177.584 -0.165 0.000 1.154 76 A CA 0.788 52.818 52.037 -0.012 0.000 0.679 76 A CB -0.682 18.286 19.000 -0.053 0.000 0.795 76 A HN 0.398 nan 8.150 nan 0.000 0.458 77 H N -1.686 117.450 119.070 0.109 0.000 2.652 77 H HA 0.389 4.945 4.556 -0.000 0.000 0.274 77 H C -0.636 174.684 175.328 -0.013 0.000 1.021 77 H CA 0.055 56.124 56.048 0.035 0.000 1.187 77 H CB 0.379 30.188 29.762 0.078 0.000 1.505 77 H HN 0.285 nan 8.280 nan 0.000 0.530 78 L N 1.572 122.858 121.223 0.105 0.000 2.376 78 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 78 L C -1.002 175.979 176.870 0.185 0.000 0.987 78 L CA -1.111 53.737 54.840 0.013 0.000 0.828 78 L CB 1.613 43.653 42.059 -0.033 0.000 1.249 78 L HN 0.093 nan 8.230 nan 0.000 0.409 79 Y N 1.234 121.509 120.300 -0.043 0.000 2.689 79 Y HA 0.893 5.443 4.550 -0.000 0.000 0.333 79 Y C -0.273 175.668 175.900 0.068 0.000 1.208 79 Y CA -0.738 57.390 58.100 0.048 0.000 1.055 79 Y CB 1.858 40.297 38.460 -0.035 0.000 1.304 79 Y HN 0.758 nan 8.280 nan 0.000 0.455 80 G N -0.544 108.311 108.800 0.091 0.000 2.525 80 G HA2 0.367 4.327 3.960 -0.000 0.000 0.685 80 G HA3 0.367 4.327 3.960 -0.000 0.000 0.685 80 G C 0.085 175.036 174.900 0.084 0.000 1.285 80 G CA -0.269 44.804 45.100 -0.046 0.000 0.849 80 G HN 1.613 nan 8.290 nan 0.000 0.653 81 G N -0.789 108.036 108.800 0.042 0.000 3.088 81 G HA2 0.601 4.561 3.960 -0.000 0.000 0.217 81 G HA3 0.601 4.561 3.960 -0.000 0.000 0.217 81 G C 0.805 175.719 174.900 0.023 0.000 1.159 81 G CA 1.405 46.527 45.100 0.037 0.000 0.760 81 G HN 2.069 nan 8.290 nan 0.000 0.550 82 A N 0.277 123.100 122.820 0.005 0.000 3.339 82 A HA 0.531 4.851 4.320 -0.000 0.000 0.219 82 A C -0.445 177.118 177.584 -0.035 0.000 0.974 82 A CA -0.250 51.782 52.037 -0.008 0.000 1.050 82 A CB 0.371 19.359 19.000 -0.020 0.000 1.271 82 A HN 0.088 nan 8.150 nan 0.000 0.565 83 V N 1.393 121.299 119.914 -0.013 0.000 2.415 83 V HA 0.089 4.209 4.120 -0.000 0.000 0.267 83 V C 0.757 176.819 176.094 -0.052 0.000 1.042 83 V CA 0.212 62.466 62.300 -0.077 0.000 1.000 83 V CB 0.622 32.366 31.823 -0.132 0.000 1.015 83 V HN 0.581 nan 8.190 nan 0.000 0.478 84 D N 3.220 123.573 120.400 -0.078 0.000 2.137 84 D HA 0.059 4.699 4.640 -0.000 0.000 0.202 84 D C 0.666 176.931 176.300 -0.059 0.000 0.970 84 D CA 1.348 55.312 54.000 -0.060 0.000 0.837 84 D CB 0.308 41.061 40.800 -0.079 0.000 0.981 84 D HN 0.562 nan 8.370 nan 0.000 0.475 85 K N -0.341 120.013 120.400 -0.076 0.000 2.527 85 K HA 0.530 4.850 4.320 -0.000 0.000 0.260 85 K C -1.044 175.517 176.600 -0.065 0.000 0.937 85 K CA -0.574 55.684 56.287 -0.050 0.000 0.826 85 K CB 2.925 35.453 32.500 0.047 0.000 1.359 85 K HN -0.185 nan 8.250 nan 0.000 0.434 86 I N 2.452 122.969 120.570 -0.088 0.000 2.389 86 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 86 I C -0.992 175.062 176.117 -0.106 0.000 0.999 86 I CA -0.723 60.516 61.300 -0.101 0.000 1.129 86 I CB 0.780 38.687 38.000 -0.155 0.000 1.288 86 I HN 0.342 nan 8.210 nan 0.000 0.444 87 F N 6.815 126.490 119.950 -0.458 0.000 2.410 87 F HA 0.457 4.984 4.527 -0.000 0.000 0.349 87 F C -0.219 175.352 175.800 -0.382 0.000 1.117 87 F CA -0.684 56.945 58.000 -0.617 0.000 1.104 87 F CB 1.391 39.552 39.000 -1.399 0.000 1.122 87 F HN 0.187 nan 8.300 nan 0.000 0.483 88 L N 5.959 127.126 121.223 -0.093 0.000 2.349 88 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 88 L C -1.749 175.217 176.870 0.160 0.000 0.996 88 L CA -0.787 54.083 54.840 0.050 0.000 0.825 88 L CB 1.389 43.432 42.059 -0.027 0.000 1.243 88 L HN 0.482 nan 8.230 nan 0.000 0.412 89 L N 7.152 128.550 121.223 0.292 0.000 2.377 89 L HA 0.751 5.091 4.340 -0.000 0.000 0.270 89 L C -1.383 175.640 176.870 0.254 0.000 0.991 89 L CA -0.015 55.010 54.840 0.308 0.000 0.851 89 L CB 1.058 43.358 42.059 0.401 0.000 1.218 89 L HN 0.693 nan 8.230 nan 0.000 0.420 90 I N 3.078 123.808 120.570 0.265 0.000 2.882 90 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 90 I C 0.427 176.739 176.117 0.326 0.000 1.462 90 I CA 0.417 61.862 61.300 0.241 0.000 1.000 90 I CB 2.340 40.456 38.000 0.192 0.000 1.340 90 I HN 0.593 nan 8.210 nan 0.000 0.462 91 G N 2.502 111.453 108.800 0.252 0.000 2.624 91 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.190 91 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.190 91 G C 0.833 175.757 174.900 0.040 0.000 1.008 91 G CA 0.417 45.692 45.100 0.291 0.000 0.731 91 G HN 0.657 nan 8.290 nan 0.000 0.478 92 T N 0.993 115.546 114.554 -0.002 0.000 2.833 92 T HA -0.076 4.273 4.350 -0.000 0.000 0.269 92 T C 2.177 176.818 174.700 -0.100 0.000 1.054 92 T CA 2.130 64.166 62.100 -0.106 0.000 1.135 92 T CB -0.298 68.517 68.868 -0.088 0.000 0.869 92 T HN 0.349 nan 8.240 nan 0.000 0.466 93 N N 0.985 119.672 118.700 -0.020 0.000 2.376 93 N HA 0.008 4.748 4.740 -0.000 0.000 0.177 93 N C 1.372 176.890 175.510 0.014 0.000 1.024 93 N CA 0.912 53.966 53.050 0.007 0.000 0.893 93 N CB -0.303 38.213 38.487 0.049 0.000 0.980 93 N HN 0.518 nan 8.380 nan 0.000 0.439 94 D N 1.088 121.505 120.400 0.029 0.000 2.097 94 D HA -0.027 4.613 4.640 -0.000 0.000 0.195 94 D C 1.968 178.228 176.300 -0.066 0.000 0.989 94 D CA 0.701 54.751 54.000 0.083 0.000 0.827 94 D CB -0.073 40.907 40.800 0.301 0.000 0.966 94 D HN 0.205 nan 8.370 nan 0.000 0.456 95 I N 0.712 121.045 120.570 -0.394 0.000 2.163 95 I HA -0.177 3.992 4.170 -0.000 0.000 0.243 95 I C 2.475 178.475 176.117 -0.196 0.000 1.085 95 I CA 1.374 62.361 61.300 -0.522 0.000 1.347 95 I CB -0.529 37.010 38.000 -0.769 0.000 1.044 95 I HN 0.084 nan 8.210 nan 0.000 0.408 96 G N 0.364 109.105 108.800 -0.098 0.000 2.509 96 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 96 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 96 G C 1.570 176.553 174.900 0.138 0.000 1.124 96 G CA 0.425 45.556 45.100 0.052 0.000 0.776 96 G HN 0.184 nan 8.290 nan 0.000 0.547 97 K N 0.223 120.671 120.400 0.080 0.000 2.373 97 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 97 K C 0.392 177.046 176.600 0.089 0.000 1.025 97 K CA -0.008 56.341 56.287 0.104 0.000 1.115 97 K CB 0.577 33.129 32.500 0.087 0.000 0.858 97 K HN 0.107 nan 8.250 nan 0.000 0.525 98 D N 0.725 121.162 120.400 0.063 0.000 2.837 98 D HA -0.144 4.496 4.640 -0.000 0.000 0.230 98 D C -0.700 175.680 176.300 0.134 0.000 1.152 98 D CA 0.326 54.373 54.000 0.078 0.000 0.736 98 D CB -1.323 39.510 40.800 0.055 0.000 1.084 98 D HN -0.121 nan 8.370 nan 0.000 0.429 99 V N 0.746 120.766 119.914 0.177 0.000 2.599 99 V HA 0.158 4.278 4.120 -0.000 0.000 0.300 99 V C -1.468 174.799 176.094 0.288 0.000 1.034 99 V CA -0.630 61.799 62.300 0.216 0.000 1.115 99 V CB 0.704 32.677 31.823 0.249 0.000 0.934 99 V HN 0.143 nan 8.190 nan 0.000 0.485 100 P HA 0.028 nan 4.420 nan 0.000 0.268 100 P C 0.840 178.145 177.300 0.009 0.000 1.204 100 P CA 0.144 63.309 63.100 0.109 0.000 0.768 100 P CB 0.771 32.495 31.700 0.040 0.000 0.842 101 V N 3.623 123.456 119.914 -0.134 0.000 2.324 101 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 101 V C 1.690 177.502 176.094 -0.470 0.000 1.060 101 V CA 2.182 64.040 62.300 -0.736 0.000 1.042 101 V CB -0.797 30.438 31.823 -0.980 0.000 0.650 101 V HN 0.484 nan 8.190 nan 0.000 0.450 102 N N 0.030 118.583 118.700 -0.245 0.000 2.223 102 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 102 N C 1.812 177.251 175.510 -0.119 0.000 1.016 102 N CA 1.785 54.737 53.050 -0.163 0.000 0.863 102 N CB -0.305 38.121 38.487 -0.101 0.000 0.983 102 N HN 0.768 nan 8.380 nan 0.000 0.429 103 E N 0.609 120.758 120.200 -0.085 0.000 2.047 103 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 103 E C 1.832 178.405 176.600 -0.046 0.000 0.987 103 E CA 0.966 57.340 56.400 -0.043 0.000 0.799 103 E CB -0.027 29.673 29.700 0.000 0.000 0.752 103 E HN 0.282 nan 8.360 nan 0.000 0.449 104 A N 1.389 124.176 122.820 -0.056 0.000 1.908 104 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 104 A C 2.178 179.715 177.584 -0.078 0.000 1.181 104 A CA 1.122 53.152 52.037 -0.012 0.000 0.627 104 A CB -0.561 18.485 19.000 0.076 0.000 0.818 104 A HN 0.337 nan 8.150 nan 0.000 0.445 105 L N -0.047 121.082 121.223 -0.156 0.000 2.156 105 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 105 L C 1.929 178.732 176.870 -0.112 0.000 1.095 105 L CA 1.423 56.172 54.840 -0.150 0.000 0.770 105 L CB -1.553 40.408 42.059 -0.163 0.000 0.914 105 L HN 0.403 nan 8.230 nan 0.000 0.439 106 N N 0.430 119.078 118.700 -0.087 0.000 2.188 106 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 106 N C 1.547 177.019 175.510 -0.062 0.000 1.018 106 N CA 0.905 53.918 53.050 -0.061 0.000 0.858 106 N CB -0.286 38.174 38.487 -0.046 0.000 0.989 106 N HN 0.311 nan 8.380 nan 0.000 0.426 107 N N 0.959 119.622 118.700 -0.061 0.000 2.084 107 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 107 N C 1.888 177.345 175.510 -0.089 0.000 1.030 107 N CA 0.591 53.605 53.050 -0.060 0.000 0.849 107 N CB -0.483 37.978 38.487 -0.042 0.000 1.012 107 N HN 0.252 nan 8.380 nan 0.000 0.423 108 L N 0.991 122.142 121.223 -0.120 0.000 2.093 108 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 108 L C 2.399 179.160 176.870 -0.182 0.000 1.085 108 L CA 1.075 55.810 54.840 -0.175 0.000 0.755 108 L CB -0.328 41.561 42.059 -0.282 0.000 0.904 108 L HN 0.236 nan 8.230 nan 0.000 0.435 109 E N 0.226 120.337 120.200 -0.148 0.000 2.077 109 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 109 E C 2.217 178.729 176.600 -0.147 0.000 0.989 109 E CA 1.183 57.497 56.400 -0.144 0.000 0.800 109 E CB -0.002 29.673 29.700 -0.041 0.000 0.746 109 E HN 0.458 nan 8.360 nan 0.000 0.452 110 A N 0.737 123.500 122.820 -0.096 0.000 1.933 110 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 110 A C 2.118 179.649 177.584 -0.089 0.000 1.175 110 A CA 1.212 53.205 52.037 -0.074 0.000 0.628 110 A CB -0.566 18.406 19.000 -0.047 0.000 0.814 110 A HN 0.320 nan 8.150 nan 0.000 0.444 111 I N -0.342 120.165 120.570 -0.105 0.000 2.127 111 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 111 I C 2.319 178.355 176.117 -0.135 0.000 1.075 111 I CA 1.479 62.719 61.300 -0.100 0.000 1.334 111 I CB -0.349 37.587 38.000 -0.105 0.000 1.040 111 I HN 0.303 nan 8.210 nan 0.000 0.405 112 I N 0.266 120.704 120.570 -0.219 0.000 2.163 112 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 112 I C 2.615 178.570 176.117 -0.270 0.000 1.085 112 I CA 1.661 62.773 61.300 -0.313 0.000 1.347 112 I CB -0.435 37.219 38.000 -0.578 0.000 1.044 112 I HN 0.316 nan 8.210 nan 0.000 0.408 113 Q N -0.417 119.237 119.800 -0.243 0.000 2.124 113 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 113 Q C 2.394 178.367 176.000 -0.046 0.000 0.977 113 Q CA 1.745 57.478 55.803 -0.116 0.000 0.850 113 Q CB -0.197 28.509 28.738 -0.053 0.000 0.901 113 Q HN 0.403 nan 8.270 nan 0.000 0.429 114 S N -0.105 115.571 115.700 -0.039 0.000 2.368 114 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 114 S C 1.996 176.622 174.600 0.042 0.000 1.029 114 S CA 0.825 59.028 58.200 0.006 0.000 0.988 114 S CB -0.078 63.128 63.200 0.010 0.000 0.838 114 S HN 0.202 nan 8.310 nan 0.000 0.462 115 V N 2.269 122.198 119.914 0.026 0.000 2.407 115 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 115 V C 2.831 178.988 176.094 0.105 0.000 1.055 115 V CA 1.729 64.081 62.300 0.087 0.000 1.049 115 V CB -1.343 30.475 31.823 -0.008 0.000 0.662 115 V HN 0.600 nan 8.190 nan 0.000 0.455 116 A N -0.081 122.756 122.820 0.029 0.000 1.940 116 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 116 A C 2.381 179.987 177.584 0.037 0.000 1.176 116 A CA 1.965 54.022 52.037 0.034 0.000 0.631 116 A CB -0.456 18.556 19.000 0.020 0.000 0.814 116 A HN 0.530 nan 8.150 nan 0.000 0.446 117 R N -0.615 119.903 120.500 0.031 0.000 2.066 117 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 117 R C 1.219 177.510 176.300 -0.016 0.000 1.131 117 R CA 1.530 57.637 56.100 0.012 0.000 0.955 117 R CB -0.198 30.110 30.300 0.012 0.000 0.851 117 R HN 0.437 nan 8.270 nan 0.000 0.432 118 D N -1.446 118.953 120.400 -0.002 0.000 2.327 118 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 118 D C -0.196 175.850 176.300 -0.423 0.000 0.989 118 D CA 0.966 54.871 54.000 -0.158 0.000 0.873 118 D CB 0.446 41.195 40.800 -0.084 0.000 0.955 118 D HN 0.202 nan 8.370 nan 0.000 0.515 119 Y N 0.172 120.462 120.300 -0.016 0.000 2.511 119 Y HA 0.234 4.784 4.550 -0.000 0.000 0.356 119 Y C -1.713 174.174 175.900 -0.022 0.000 1.002 119 Y CA -1.571 56.516 58.100 -0.023 0.000 1.127 119 Y CB 1.590 40.030 38.460 -0.033 0.000 1.137 119 Y HN -0.104 nan 8.280 nan 0.000 0.652 120 P HA -0.106 nan 4.420 nan 0.000 0.223 120 P C 0.885 178.209 177.300 0.040 0.000 1.151 120 P CA 1.290 64.412 63.100 0.037 0.000 0.787 120 P CB 0.585 32.290 31.700 0.008 0.000 0.788 121 L N -1.325 119.924 121.223 0.043 0.000 2.607 121 L HA 0.155 4.495 4.340 -0.000 0.000 0.228 121 L C 0.534 177.424 176.870 0.033 0.000 1.123 121 L CA 0.125 54.984 54.840 0.032 0.000 0.890 121 L CB -0.466 41.606 42.059 0.021 0.000 1.103 121 L HN -0.165 nan 8.230 nan 0.000 0.468 122 T N 0.565 115.151 114.554 0.053 0.000 2.856 122 T HA 0.218 4.568 4.350 -0.000 0.000 0.292 122 T C 0.132 174.828 174.700 -0.007 0.000 0.980 122 T CA -0.334 61.780 62.100 0.024 0.000 1.091 122 T CB 1.272 70.163 68.868 0.038 0.000 0.936 122 T HN 0.113 nan 8.240 nan 0.000 0.503 123 E N 1.941 122.122 120.200 -0.032 0.000 2.313 123 E HA 0.395 4.745 4.350 -0.000 0.000 0.272 123 E C -0.408 176.133 176.600 -0.099 0.000 1.038 123 E CA -0.424 55.945 56.400 -0.051 0.000 0.863 123 E CB 1.182 30.854 29.700 -0.046 0.000 1.060 123 E HN 0.488 nan 8.360 nan 0.000 0.402 124 I N 2.995 123.495 120.570 -0.117 0.000 2.378 124 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 124 I C -0.315 175.659 176.117 -0.240 0.000 0.992 124 I CA -0.887 60.309 61.300 -0.175 0.000 1.154 124 I CB 1.021 38.930 38.000 -0.151 0.000 1.315 124 I HN 0.117 nan 8.210 nan 0.000 0.448 125 K N 6.870 127.015 120.400 -0.424 0.000 2.292 125 K HA 0.380 4.700 4.320 -0.000 0.000 0.270 125 K C -0.863 175.466 176.600 -0.451 0.000 1.062 125 K CA -0.791 55.144 56.287 -0.587 0.000 0.916 125 K CB 1.696 33.426 32.500 -1.283 0.000 1.166 125 K HN 0.353 nan 8.250 nan 0.000 0.458 126 L N 5.006 126.082 121.223 -0.245 0.000 2.259 126 L HA 0.262 4.602 4.340 -0.000 0.000 0.288 126 L C -0.877 175.939 176.870 -0.090 0.000 1.051 126 L CA -0.647 54.138 54.840 -0.092 0.000 0.824 126 L CB 0.251 42.325 42.059 0.025 0.000 1.206 126 L HN 0.365 nan 8.230 nan 0.000 0.429 127 L N 3.832 125.016 121.223 -0.064 0.000 2.417 127 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 127 L C 0.761 177.653 176.870 0.037 0.000 1.158 127 L CA 0.411 55.183 54.840 -0.114 0.000 0.819 127 L CB 1.009 43.094 42.059 0.045 0.000 1.112 127 L HN 0.826 nan 8.230 nan 0.000 0.458 128 S N 2.855 118.442 115.700 -0.189 0.000 2.552 128 S HA 0.222 4.692 4.470 -0.000 0.000 0.289 128 S C 0.254 174.943 174.600 0.149 0.000 1.304 128 S CA -0.669 57.596 58.200 0.108 0.000 1.063 128 S CB -0.250 62.999 63.200 0.081 0.000 0.848 128 S HN 0.370 nan 8.310 nan 0.000 0.499 129 I N 2.699 123.334 120.570 0.109 0.000 2.775 129 I HA -0.016 4.154 4.170 -0.000 0.000 0.290 129 I C 0.598 176.817 176.117 0.171 0.000 1.203 129 I CA -0.024 61.329 61.300 0.089 0.000 1.433 129 I CB -0.021 37.960 38.000 -0.030 0.000 1.354 129 I HN 0.532 nan 8.210 nan 0.000 0.579 130 L N 7.803 129.080 121.223 0.090 0.000 2.453 130 L HA 0.341 4.681 4.340 -0.000 0.000 0.261 130 L C -1.964 174.900 176.870 -0.010 0.000 1.179 130 L CA -1.783 53.072 54.840 0.025 0.000 0.813 130 L CB -0.067 41.945 42.059 -0.078 0.000 1.110 130 L HN 0.380 nan 8.230 nan 0.000 0.466 131 P HA 0.140 nan 4.420 nan 0.000 0.274 131 P C -0.759 176.430 177.300 -0.184 0.000 1.246 131 P CA -0.239 62.669 63.100 -0.319 0.000 0.795 131 P CB 1.135 32.337 31.700 -0.831 0.000 1.006 132 V N -1.806 118.040 119.914 -0.112 0.000 3.096 132 V HA 0.591 4.711 4.120 -0.000 0.000 0.319 132 V C -0.085 175.950 176.094 -0.098 0.000 1.103 132 V CA -1.048 61.183 62.300 -0.115 0.000 1.016 132 V CB 1.661 33.439 31.823 -0.075 0.000 1.090 132 V HN 0.529 nan 8.190 nan 0.000 0.449 133 N N 0.825 119.462 118.700 -0.105 0.000 2.425 133 N HA 0.305 5.045 4.740 -0.000 0.000 0.268 133 N C 0.213 175.778 175.510 0.092 0.000 0.991 133 N CA -0.219 52.819 53.050 -0.021 0.000 0.931 133 N CB 1.895 40.338 38.487 -0.074 0.000 1.130 133 N HN 0.870 nan 8.380 nan 0.000 0.493 134 E N 1.728 121.978 120.200 0.084 0.000 2.465 134 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 134 E C -0.044 176.608 176.600 0.087 0.000 1.053 134 E CA -0.100 56.346 56.400 0.076 0.000 0.869 134 E CB 0.533 30.257 29.700 0.039 0.000 0.977 134 E HN 0.374 nan 8.360 nan 0.000 0.483 135 R N 1.282 121.861 120.500 0.132 0.000 2.698 135 R HA -0.035 4.304 4.340 -0.000 0.000 0.266 135 R C 1.281 177.575 176.300 -0.011 0.000 1.026 135 R CA 0.148 56.270 56.100 0.037 0.000 1.102 135 R CB 0.419 30.706 30.300 -0.023 0.000 0.978 135 R HN 0.194 nan 8.270 nan 0.000 0.436 136 E N 2.651 122.821 120.200 -0.050 0.000 2.130 136 E HA -0.287 4.062 4.350 -0.000 0.000 0.196 136 E C 1.211 177.759 176.600 -0.086 0.000 0.998 136 E CA 1.978 58.350 56.400 -0.047 0.000 0.806 136 E CB 0.163 29.836 29.700 -0.045 0.000 0.738 136 E HN 0.704 nan 8.360 nan 0.000 0.459 137 E N -0.891 119.180 120.200 -0.215 0.000 2.333 137 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 137 E C 0.768 177.220 176.600 -0.246 0.000 1.007 137 E CA 0.968 57.192 56.400 -0.293 0.000 0.845 137 E CB -0.226 29.194 29.700 -0.466 0.000 0.766 137 E HN 0.406 nan 8.360 nan 0.000 0.507 138 Y N 0.954 121.257 120.300 0.005 0.000 2.507 138 Y HA 0.248 4.798 4.550 -0.000 0.000 0.254 138 Y C 1.641 177.554 175.900 0.022 0.000 1.171 138 Y CA -0.493 57.613 58.100 0.010 0.000 1.238 138 Y CB 0.187 38.648 38.460 0.002 0.000 1.148 138 Y HN 0.011 nan 8.280 nan 0.000 0.525 139 Q N 0.090 119.973 119.800 0.139 0.000 2.181 139 Q HA -0.298 4.042 4.340 -0.000 0.000 0.205 139 Q C 1.960 178.041 176.000 0.134 0.000 0.980 139 Q CA 1.797 57.670 55.803 0.117 0.000 0.862 139 Q CB -0.012 28.771 28.738 0.076 0.000 0.905 139 Q HN 0.467 nan 8.270 nan 0.000 0.429 140 Q N 0.546 120.413 119.800 0.113 0.000 2.014 140 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 140 Q C 1.872 177.924 176.000 0.086 0.000 0.993 140 Q CA 2.169 58.025 55.803 0.088 0.000 0.850 140 Q CB -0.323 28.452 28.738 0.061 0.000 0.916 140 Q HN 0.383 nan 8.270 nan 0.000 0.417 141 A N -0.982 121.899 122.820 0.102 0.000 1.930 141 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 141 A C 2.245 179.878 177.584 0.083 0.000 1.176 141 A CA 1.200 53.288 52.037 0.085 0.000 0.632 141 A CB -0.510 18.551 19.000 0.102 0.000 0.819 141 A HN 0.279 nan 8.150 nan 0.000 0.445 142 V N -1.757 118.216 119.914 0.098 0.000 2.358 142 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 142 V C 1.556 177.739 176.094 0.148 0.000 1.047 142 V CA 1.751 64.097 62.300 0.076 0.000 1.035 142 V CB -1.130 30.730 31.823 0.062 0.000 0.658 142 V HN 0.641 nan 8.190 nan 0.000 0.452 143 Y N -0.179 120.121 120.300 0.000 0.000 2.896 143 Y HA -0.405 4.145 4.550 -0.000 0.000 0.466 143 Y C 1.367 177.257 175.900 -0.016 0.000 1.196 143 Y CA 1.502 59.599 58.100 -0.005 0.000 2.514 143 Y CB -1.321 37.133 38.460 -0.009 0.000 1.231 143 Y HN 0.219 nan 8.280 nan 0.000 0.632 144 I N 0.909 121.188 120.570 -0.486 0.000 3.564 144 I HA 0.183 4.353 4.170 -0.000 0.000 0.294 144 I C 0.875 176.877 176.117 -0.191 0.000 1.289 144 I CA 0.405 61.460 61.300 -0.409 0.000 1.325 144 I CB -0.461 37.211 38.000 -0.545 0.000 1.039 144 I HN 0.281 nan 8.210 nan 0.000 0.474 145 R N 2.288 122.720 120.500 -0.113 0.000 2.643 145 R HA 0.335 4.675 4.340 -0.000 0.000 0.270 145 R C 0.180 176.431 176.300 -0.083 0.000 1.061 145 R CA 0.409 56.442 56.100 -0.112 0.000 1.107 145 R CB 0.711 30.957 30.300 -0.090 0.000 0.999 145 R HN 0.546 nan 8.270 nan 0.000 0.460 146 S N 0.261 115.911 115.700 -0.084 0.000 2.588 146 S HA 0.266 4.736 4.470 -0.000 0.000 0.275 146 S C 0.133 174.726 174.600 -0.012 0.000 1.130 146 S CA -1.121 57.056 58.200 -0.038 0.000 0.855 146 S CB 1.709 64.888 63.200 -0.036 0.000 1.116 146 S HN 0.536 nan 8.310 nan 0.000 0.472 147 N N 1.112 119.838 118.700 0.044 0.000 2.396 147 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 147 N C 1.063 176.608 175.510 0.058 0.000 1.028 147 N CA 1.268 54.396 53.050 0.130 0.000 0.893 147 N CB -0.248 38.373 38.487 0.224 0.000 0.967 147 N HN 0.729 nan 8.380 nan 0.000 0.440 148 E N 1.193 121.405 120.200 0.019 0.000 2.072 148 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 148 E C 1.835 178.426 176.600 -0.015 0.000 0.985 148 E CA 1.000 57.397 56.400 -0.005 0.000 0.801 148 E CB -0.015 29.686 29.700 0.002 0.000 0.750 148 E HN 0.314 nan 8.360 nan 0.000 0.452 149 K N 0.427 120.810 120.400 -0.028 0.000 2.026 149 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 149 K C 2.175 178.722 176.600 -0.088 0.000 1.048 149 K CA 1.240 57.501 56.287 -0.043 0.000 0.929 149 K CB -0.238 32.173 32.500 -0.149 0.000 0.713 149 K HN 0.073 nan 8.250 nan 0.000 0.439 150 I N 1.496 121.988 120.570 -0.131 0.000 2.163 150 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 150 I C 2.505 178.547 176.117 -0.125 0.000 1.085 150 I CA 1.466 62.691 61.300 -0.125 0.000 1.347 150 I CB -0.249 37.761 38.000 0.017 0.000 1.044 150 I HN 0.236 nan 8.210 nan 0.000 0.408 151 Q N 0.309 119.985 119.800 -0.208 0.000 2.124 151 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 151 Q C 2.010 177.936 176.000 -0.124 0.000 0.977 151 Q CA 1.397 57.015 55.803 -0.308 0.000 0.850 151 Q CB -0.172 28.364 28.738 -0.336 0.000 0.901 151 Q HN 0.515 nan 8.270 nan 0.000 0.429 152 N N -0.258 118.436 118.700 -0.009 0.000 2.120 152 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 152 N C 1.228 176.806 175.510 0.113 0.000 1.024 152 N CA 1.033 54.119 53.050 0.060 0.000 0.852 152 N CB -0.286 38.273 38.487 0.121 0.000 1.003 152 N HN 0.333 nan 8.380 nan 0.000 0.424 153 W N 2.043 123.247 121.300 -0.160 0.000 2.363 153 W HA 0.037 4.696 4.660 -0.000 0.000 0.296 153 W C 1.974 178.301 176.519 -0.320 0.000 1.212 153 W CA 0.431 57.652 57.345 -0.206 0.000 1.260 153 W CB -0.853 28.451 29.460 -0.260 0.000 1.131 153 W HN 0.105 nan 8.180 nan 0.000 0.530 154 N N -0.128 118.514 118.700 -0.097 0.000 2.223 154 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 154 N C 1.633 177.014 175.510 -0.215 0.000 1.016 154 N CA 1.343 54.313 53.050 -0.134 0.000 0.863 154 N CB -0.757 37.714 38.487 -0.026 0.000 0.983 154 N HN 0.375 nan 8.380 nan 0.000 0.429 155 Q N 0.347 120.048 119.800 -0.165 0.000 2.079 155 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 155 Q C 1.885 177.782 176.000 -0.172 0.000 0.974 155 Q CA 1.480 57.171 55.803 -0.186 0.000 0.840 155 Q CB -0.041 28.626 28.738 -0.118 0.000 0.898 155 Q HN 0.367 nan 8.270 nan 0.000 0.430 156 A N -0.236 122.525 122.820 -0.099 0.000 1.902 156 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 156 A C 1.732 179.338 177.584 0.036 0.000 1.181 156 A CA 1.290 53.295 52.037 -0.054 0.000 0.623 156 A CB -0.921 18.026 19.000 -0.090 0.000 0.818 156 A HN 0.502 nan 8.150 nan 0.000 0.443 157 Y N -0.062 120.138 120.300 -0.166 0.000 2.165 157 Y HA -0.235 4.314 4.550 -0.000 0.000 0.286 157 Y C 2.649 178.368 175.900 -0.301 0.000 1.155 157 Y CA 1.293 59.320 58.100 -0.121 0.000 1.164 157 Y CB -0.945 37.560 38.460 0.075 0.000 0.978 157 Y HN 0.542 nan 8.280 nan 0.000 0.513 158 Q N 0.260 119.727 119.800 -0.554 0.000 2.124 158 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 158 Q C 1.825 177.676 176.000 -0.248 0.000 0.977 158 Q CA 1.905 57.275 55.803 -0.722 0.000 0.850 158 Q CB -0.034 28.166 28.738 -0.897 0.000 0.901 158 Q HN 0.574 nan 8.270 nan 0.000 0.429 159 E N 0.064 120.160 120.200 -0.174 0.000 2.107 159 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 159 E C 2.006 178.578 176.600 -0.046 0.000 0.982 159 E CA 0.845 57.188 56.400 -0.094 0.000 0.809 159 E CB -0.070 29.578 29.700 -0.087 0.000 0.756 159 E HN 0.261 nan 8.360 nan 0.000 0.459 160 L N 1.187 122.392 121.223 -0.031 0.000 2.046 160 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 160 L C 2.225 179.153 176.870 0.096 0.000 1.077 160 L CA 2.028 56.883 54.840 0.026 0.000 0.747 160 L CB -0.655 41.390 42.059 -0.023 0.000 0.896 160 L HN 0.028 nan 8.230 nan 0.000 0.432 161 A N -0.796 122.061 122.820 0.061 0.000 1.978 161 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 161 A C 2.421 180.065 177.584 0.100 0.000 1.170 161 A CA 1.892 53.995 52.037 0.110 0.000 0.636 161 A CB -1.131 17.953 19.000 0.141 0.000 0.810 161 A HN 0.695 nan 8.150 nan 0.000 0.448 162 S N -0.610 115.114 115.700 0.039 0.000 2.515 162 S HA 0.258 4.728 4.470 -0.000 0.000 0.231 162 S C 1.548 176.128 174.600 -0.034 0.000 0.987 162 S CA 0.895 59.100 58.200 0.007 0.000 0.936 162 S CB -0.279 62.910 63.200 -0.020 0.000 0.766 162 S HN 0.857 nan 8.310 nan 0.000 0.528 163 A N -0.604 122.184 122.820 -0.053 0.000 2.275 163 A HA 0.545 4.865 4.320 -0.000 0.000 0.212 163 A C 0.102 177.350 177.584 -0.561 0.000 1.201 163 A CA -0.219 51.657 52.037 -0.268 0.000 0.843 163 A CB -0.097 18.721 19.000 -0.304 0.000 0.873 163 A HN 0.555 nan 8.150 nan 0.000 0.492 167 V N 2.512 122.460 119.914 0.057 0.000 2.398 167 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 167 V C -0.383 175.737 176.094 0.045 0.000 1.026 167 V CA -0.343 61.971 62.300 0.023 0.000 0.868 167 V CB 1.651 33.496 31.823 0.038 0.000 0.982 167 V HN 0.291 nan 8.190 nan 0.000 0.443 168 E N 3.544 123.748 120.200 0.008 0.000 2.176 168 E HA 0.404 4.754 4.350 -0.000 0.000 0.267 168 E C -1.384 175.246 176.600 0.050 0.000 0.893 168 E CA -0.763 55.667 56.400 0.051 0.000 0.761 168 E CB 1.475 31.203 29.700 0.046 0.000 1.133 168 E HN 0.524 nan 8.360 nan 0.000 0.409 169 F N 4.663 124.599 119.950 -0.024 0.000 2.484 169 F HA 0.230 4.757 4.527 -0.000 0.000 0.360 169 F C -0.799 174.954 175.800 -0.079 0.000 1.101 169 F CA -0.211 57.773 58.000 -0.028 0.000 1.251 169 F CB 0.801 39.818 39.000 0.028 0.000 1.132 169 F HN 0.167 nan 8.300 nan 0.000 0.570 170 V N 8.517 127.893 119.914 -0.897 0.000 2.293 170 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 170 V C -2.187 173.346 176.094 -0.934 0.000 1.021 170 V CA -1.595 60.167 62.300 -0.895 0.000 0.815 170 V CB 0.990 32.249 31.823 -0.940 0.000 1.025 170 V HN 0.604 nan 8.190 nan 0.000 0.448 171 P HA 0.141 nan 4.420 nan 0.000 0.273 171 P C 0.558 177.803 177.300 -0.092 0.000 1.428 171 P CA 0.111 63.036 63.100 -0.291 0.000 0.995 171 P CB 1.267 32.996 31.700 0.048 0.000 1.286 172 V N 0.277 120.146 119.914 -0.075 0.000 3.661 172 V HA 0.091 4.211 4.120 -0.000 0.000 0.271 172 V C 1.898 178.049 176.094 0.094 0.000 1.315 172 V CA 0.109 62.422 62.300 0.022 0.000 1.072 172 V CB -1.501 30.328 31.823 0.009 0.000 0.830 172 V HN 0.145 nan 8.190 nan 0.000 0.443 173 F N 2.898 122.843 119.950 -0.008 0.000 2.063 173 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 173 F C 2.077 177.898 175.800 0.034 0.000 1.109 173 F CA 2.637 60.647 58.000 0.017 0.000 1.212 173 F CB -0.178 38.845 39.000 0.038 0.000 0.973 173 F HN 0.185 nan 8.300 nan 0.000 0.480 174 D N -0.360 120.249 120.400 0.349 0.000 2.219 174 D HA -0.159 4.481 4.640 -0.000 0.000 0.205 174 D C 2.364 178.719 176.300 0.092 0.000 0.970 174 D CA 1.322 55.464 54.000 0.236 0.000 0.851 174 D CB -0.815 40.131 40.800 0.243 0.000 0.943 174 D HN 0.366 nan 8.370 nan 0.000 0.488 175 C N 0.219 119.568 119.300 0.083 0.000 2.419 175 C HA -0.010 4.450 4.460 -0.000 0.000 0.283 175 C C 2.455 177.495 174.990 0.083 0.000 1.373 175 C CA 0.285 59.348 59.018 0.076 0.000 1.781 175 C CB -0.888 26.894 27.740 0.069 0.000 1.886 175 C HN 0.353 nan 8.230 nan 0.000 0.520 176 L N 0.307 121.535 121.223 0.009 0.000 2.640 176 L HA 0.095 4.435 4.340 -0.000 0.000 0.230 176 L C 1.218 178.093 176.870 0.008 0.000 1.123 176 L CA 0.194 55.076 54.840 0.069 0.000 0.900 176 L CB -0.493 41.514 42.059 -0.086 0.000 1.146 176 L HN 0.372 nan 8.230 nan 0.000 0.484 177 T N -2.581 111.908 114.554 -0.108 0.000 2.913 177 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 177 T C -0.088 174.561 174.700 -0.084 0.000 1.008 177 T CA -0.926 61.086 62.100 -0.147 0.000 1.067 177 T CB 1.647 70.423 68.868 -0.154 0.000 0.996 177 T HN 0.095 nan 8.240 nan 0.000 0.513 178 D N 1.190 121.530 120.400 -0.099 0.000 2.478 178 D HA 0.124 4.764 4.640 -0.000 0.000 0.274 178 D C 1.148 177.426 176.300 -0.035 0.000 1.234 178 D CA -0.658 53.291 54.000 -0.085 0.000 1.069 178 D CB 0.304 41.044 40.800 -0.101 0.000 1.113 178 D HN 0.363 nan 8.370 nan 0.000 0.571 179 Q N -1.000 118.785 119.800 -0.026 0.000 2.436 179 Q HA 0.093 4.433 4.340 -0.000 0.000 0.209 179 Q C 1.322 177.326 176.000 0.007 0.000 0.965 179 Q CA 1.003 56.804 55.803 -0.003 0.000 0.910 179 Q CB -0.258 28.478 28.738 -0.004 0.000 0.980 179 Q HN 0.640 nan 8.270 nan 0.000 0.491 180 A N -0.258 122.562 122.820 0.000 0.000 2.275 180 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 180 A C 1.381 178.980 177.584 0.026 0.000 1.201 180 A CA 0.623 52.667 52.037 0.011 0.000 0.843 180 A CB -0.037 18.965 19.000 0.004 0.000 0.873 180 A HN 0.346 nan 8.150 nan 0.000 0.492 181 G N -0.960 107.857 108.800 0.028 0.000 2.143 181 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 181 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 181 G C -0.070 174.843 174.900 0.023 0.000 0.991 181 G CA 0.287 45.426 45.100 0.066 0.000 0.689 181 G HN 0.498 nan 8.290 nan 0.000 0.522 182 Q N -0.647 119.136 119.800 -0.029 0.000 2.226 182 Q HA 0.590 4.930 4.340 -0.000 0.000 0.256 182 Q C 0.430 176.351 176.000 -0.132 0.000 0.962 182 Q CA -1.199 54.568 55.803 -0.060 0.000 0.887 182 Q CB 1.859 30.583 28.738 -0.025 0.000 1.282 182 Q HN 0.473 nan 8.270 nan 0.000 0.449 183 L N 1.976 123.100 121.223 -0.165 0.000 2.628 183 L HA -0.054 4.286 4.340 -0.000 0.000 0.274 183 L C -0.071 176.717 176.870 -0.137 0.000 1.209 183 L CA 0.727 55.465 54.840 -0.170 0.000 0.930 183 L CB -0.007 41.942 42.059 -0.183 0.000 1.183 183 L HN 0.362 nan 8.230 nan 0.000 0.492 184 K N 4.702 125.005 120.400 -0.162 0.000 2.524 184 K HA -0.123 4.197 4.320 -0.000 0.000 0.279 184 K C 1.063 177.542 176.600 -0.202 0.000 0.993 184 K CA 0.357 56.476 56.287 -0.280 0.000 1.030 184 K CB 0.509 32.581 32.500 -0.713 0.000 0.891 184 K HN 0.588 nan 8.250 nan 0.000 0.488 185 K N 3.028 123.350 120.400 -0.130 0.000 2.074 185 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 185 K C 1.654 178.220 176.600 -0.056 0.000 1.048 185 K CA 2.256 58.522 56.287 -0.035 0.000 0.926 185 K CB 0.100 32.618 32.500 0.029 0.000 0.713 185 K HN 0.694 nan 8.250 nan 0.000 0.444 186 E N -1.098 119.025 120.200 -0.129 0.000 2.338 186 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 186 E C 0.922 177.574 176.600 0.087 0.000 1.007 186 E CA 0.919 57.286 56.400 -0.055 0.000 0.849 186 E CB -0.164 29.483 29.700 -0.088 0.000 0.774 186 E HN 0.355 nan 8.360 nan 0.000 0.506 187 Y N 0.866 121.108 120.300 -0.097 0.000 2.466 187 Y HA 0.281 4.830 4.550 -0.000 0.000 0.272 187 Y C 0.557 176.345 175.900 -0.185 0.000 1.169 187 Y CA -0.107 57.908 58.100 -0.141 0.000 1.285 187 Y CB 0.313 38.678 38.460 -0.160 0.000 1.078 187 Y HN -0.024 nan 8.280 nan 0.000 0.523 188 T N -0.858 113.676 114.554 -0.033 0.000 2.893 188 T HA 0.358 4.707 4.350 -0.000 0.000 0.291 188 T C 1.143 175.777 174.700 -0.110 0.000 1.028 188 T CA 0.053 62.067 62.100 -0.144 0.000 0.995 188 T CB 1.446 70.133 68.868 -0.301 0.000 1.051 188 T HN 0.243 nan 8.240 nan 0.000 0.470 189 T N 0.104 114.605 114.554 -0.088 0.000 2.953 189 T HA 0.092 4.442 4.350 -0.000 0.000 0.247 189 T C 0.851 175.540 174.700 -0.019 0.000 1.029 189 T CA 1.125 63.209 62.100 -0.026 0.000 1.144 189 T CB -0.097 68.770 68.868 -0.002 0.000 0.870 189 T HN 0.679 nan 8.240 nan 0.000 0.446 190 D N -0.339 120.008 120.400 -0.089 0.000 2.556 190 D HA 0.356 4.995 4.640 -0.000 0.000 0.237 190 D C 1.391 177.534 176.300 -0.261 0.000 1.296 190 D CA 0.236 54.225 54.000 -0.019 0.000 0.807 190 D CB -0.047 40.813 40.800 0.101 0.000 1.084 190 D HN 0.606 nan 8.370 nan 0.000 0.510 191 G N 0.287 108.646 108.800 -0.736 0.000 2.234 191 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.235 191 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.235 191 G C 0.498 175.204 174.900 -0.324 0.000 0.997 191 G CA 0.463 45.122 45.100 -0.735 0.000 0.623 191 G HN 0.431 nan 8.290 nan 0.000 0.514 192 L N -0.090 120.989 121.223 -0.239 0.000 2.638 192 L HA 0.596 4.936 4.340 -0.000 0.000 0.195 192 L C 1.040 177.713 176.870 -0.329 0.000 1.065 192 L CA 0.630 55.312 54.840 -0.264 0.000 0.859 192 L CB -0.139 41.756 42.059 -0.273 0.000 1.269 192 L HN 0.279 nan 8.230 nan 0.000 0.484 193 H N 0.473 119.476 119.070 -0.111 0.000 2.607 193 H HA 0.464 5.020 4.556 -0.000 0.000 0.367 193 H C -0.522 174.694 175.328 -0.187 0.000 1.181 193 H CA -0.143 55.848 56.048 -0.096 0.000 1.402 193 H CB 0.506 30.274 29.762 0.010 0.000 1.474 193 H HN 0.113 nan 8.280 nan 0.000 0.596 194 L N 1.785 122.904 121.223 -0.173 0.000 2.334 194 L HA 0.238 4.578 4.340 -0.000 0.000 0.277 194 L C 0.636 177.385 176.870 -0.202 0.000 1.075 194 L CA -0.713 53.888 54.840 -0.399 0.000 0.804 194 L CB 1.211 42.634 42.059 -1.060 0.000 1.174 194 L HN 0.736 nan 8.230 nan 0.000 0.438 195 S N 2.115 117.739 115.700 -0.127 0.000 2.634 195 S HA 0.233 4.703 4.470 -0.000 0.000 0.261 195 S C 1.308 175.929 174.600 0.035 0.000 1.271 195 S CA -0.784 57.408 58.200 -0.013 0.000 0.985 195 S CB 1.005 64.209 63.200 0.008 0.000 0.968 195 S HN 0.443 nan 8.310 nan 0.000 0.568 196 I N 1.022 121.637 120.570 0.075 0.000 2.226 196 I HA -0.148 4.021 4.170 -0.000 0.000 0.245 196 I C 2.864 178.991 176.117 0.017 0.000 1.100 196 I CA 1.733 63.080 61.300 0.079 0.000 1.374 196 I CB -2.309 35.711 38.000 0.034 0.000 1.057 196 I HN 0.863 nan 8.210 nan 0.000 0.413 197 A N 0.890 123.719 122.820 0.015 0.000 1.940 197 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 197 A C 2.524 179.997 177.584 -0.184 0.000 1.176 197 A CA 1.882 53.927 52.037 0.013 0.000 0.631 197 A CB -1.306 17.785 19.000 0.152 0.000 0.814 197 A HN 0.429 nan 8.150 nan 0.000 0.446 198 G N -1.612 107.060 108.800 -0.214 0.000 2.421 198 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 198 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 198 G C 1.452 176.030 174.900 -0.536 0.000 1.171 198 G CA 1.216 45.992 45.100 -0.539 0.000 0.775 198 G HN 0.520 nan 8.290 nan 0.000 0.543 199 Y N 0.554 120.634 120.300 -0.367 0.000 2.274 199 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 199 Y C 3.002 178.688 175.900 -0.358 0.000 1.145 199 Y CA 1.529 59.352 58.100 -0.462 0.000 1.203 199 Y CB -0.345 37.819 38.460 -0.493 0.000 0.984 199 Y HN 0.307 nan 8.280 nan 0.000 0.533 200 Q N -0.109 119.613 119.800 -0.131 0.000 2.084 200 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 200 Q C 2.374 178.276 176.000 -0.163 0.000 0.978 200 Q CA 1.479 57.204 55.803 -0.131 0.000 0.844 200 Q CB -0.222 28.462 28.738 -0.090 0.000 0.898 200 Q HN 0.452 nan 8.270 nan 0.000 0.426 201 A N 0.746 123.385 122.820 -0.301 0.000 1.898 201 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 201 A C 1.976 179.449 177.584 -0.186 0.000 1.181 201 A CA 1.220 53.066 52.037 -0.318 0.000 0.620 201 A CB -0.726 17.806 19.000 -0.780 0.000 0.819 201 A HN 0.485 nan 8.150 nan 0.000 0.442 202 L N 0.177 121.274 121.223 -0.209 0.000 2.042 202 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 202 L C 2.465 179.426 176.870 0.153 0.000 1.076 202 L CA 2.618 57.439 54.840 -0.031 0.000 0.749 202 L CB -0.756 41.258 42.059 -0.074 0.000 0.893 202 L HN 0.294 nan 8.230 nan 0.000 0.432 203 S N -0.554 115.202 115.700 0.092 0.000 2.368 203 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 203 S C 1.954 176.667 174.600 0.189 0.000 1.030 203 S CA 1.532 59.776 58.200 0.073 0.000 0.999 203 S CB -0.328 62.616 63.200 -0.428 0.000 0.844 203 S HN 0.481 nan 8.310 nan 0.000 0.459 204 K N 1.489 121.943 120.400 0.090 0.000 2.057 204 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 204 K C 2.294 179.003 176.600 0.181 0.000 1.049 204 K CA 1.611 57.969 56.287 0.119 0.000 0.931 204 K CB -0.247 32.288 32.500 0.058 0.000 0.714 204 K HN 0.458 nan 8.250 nan 0.000 0.440 205 S N 0.414 116.221 115.700 0.179 0.000 2.428 205 S HA -0.072 4.397 4.470 -0.000 0.000 0.230 205 S C 1.886 176.701 174.600 0.357 0.000 1.014 205 S CA 0.721 59.054 58.200 0.223 0.000 0.957 205 S CB -0.288 63.008 63.200 0.159 0.000 0.784 205 S HN 0.327 nan 8.310 nan 0.000 0.499 206 L N 0.863 122.336 121.223 0.416 0.000 2.446 206 L HA 0.200 4.540 4.340 -0.000 0.000 0.219 206 L C 2.661 179.861 176.870 0.549 0.000 1.116 206 L CA 0.578 55.746 54.840 0.547 0.000 0.844 206 L CB -0.345 42.075 42.059 0.602 0.000 0.970 206 L HN 0.340 nan 8.230 nan 0.000 0.457 207 K N 0.801 121.479 120.400 0.464 0.000 2.044 207 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 207 K C 1.426 178.211 176.600 0.307 0.000 1.049 207 K CA 2.139 58.656 56.287 0.382 0.000 0.927 207 K CB 0.022 32.722 32.500 0.333 0.000 0.713 207 K HN 0.179 nan 8.250 nan 0.000 0.443 208 D N -0.412 120.118 120.400 0.217 0.000 2.218 208 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 208 D C 1.393 177.725 176.300 0.054 0.000 0.976 208 D CA 1.070 55.112 54.000 0.071 0.000 0.853 208 D CB -0.172 40.554 40.800 -0.123 0.000 0.939 208 D HN 0.375 nan 8.370 nan 0.000 0.481 209 Y N 0.159 120.579 120.300 0.199 0.000 2.561 209 Y HA 0.090 4.640 4.550 -0.000 0.000 0.291 209 Y C 2.040 178.096 175.900 0.259 0.000 1.141 209 Y CA 0.159 58.369 58.100 0.182 0.000 1.303 209 Y CB -0.188 38.355 38.460 0.139 0.000 1.015 209 Y HN -0.034 nan 8.280 nan 0.000 0.547 210 L N -1.424 119.983 121.223 0.308 0.000 2.376 210 L HA -0.111 4.228 4.340 -0.000 0.000 0.219 210 L C 0.012 176.733 176.870 -0.249 0.000 1.133 210 L CA 0.698 55.517 54.840 -0.035 0.000 0.816 210 L CB -0.311 41.561 42.059 -0.313 0.000 0.933 210 L HN 0.186 nan 8.230 nan 0.000 0.449 211 Y N 0.000 120.321 120.300 0.035 0.000 2.660 211 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 211 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 211 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758