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 1hpc_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNVLDGLKYA PSHEWVKHEG SVATIGITDH AQDHLGEVVF VELPEPGVSV DATA SEQUENCE TKGKGFGAVE SVKATSDVNS PISGEVIEVN TGLTGKPGLI NSSPYEDGWM DATA SEQUENCE IKIKPTSPDE LESLLGAKEY TKFCEEEDAA H 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.690 174.600 0.150 0.000 1.055 1 S CA 0.000 58.275 58.200 0.125 0.000 1.107 1 S CB 0.000 63.294 63.200 0.157 0.000 0.593 2 N N 2.060 120.879 118.700 0.198 0.000 2.518 2 N HA 0.020 nan 4.740 nan 0.000 0.266 2 N C -1.279 174.392 175.510 0.269 0.000 1.196 2 N CA 0.757 53.930 53.050 0.205 0.000 0.947 2 N CB 0.856 39.482 38.487 0.233 0.000 1.098 2 N HN -0.052 8.677 8.380 0.199 -0.230 0.450 3 V N 2.781 122.757 119.914 0.103 0.000 2.588 3 V HA 0.406 nan 4.120 nan 0.000 0.304 3 V C -0.746 175.287 176.094 -0.101 0.000 1.042 3 V CA -0.988 61.335 62.300 0.038 0.000 0.877 3 V CB 2.197 34.032 31.823 0.020 0.000 0.996 3 V HN 0.069 8.291 8.190 0.054 0.000 0.425 4 L N 5.721 126.805 121.223 -0.232 0.000 2.343 4 L HA 0.353 nan 4.340 nan 0.000 0.275 4 L C 1.029 177.874 176.870 -0.041 0.000 1.056 4 L CA -1.136 53.552 54.840 -0.253 0.000 0.804 4 L CB 1.966 43.684 42.059 -0.568 0.000 1.203 4 L HN 0.694 8.825 8.230 -0.166 0.000 0.440 5 D N 4.229 124.596 120.400 -0.056 0.000 2.194 5 D HA -0.113 nan 4.640 nan 0.000 0.204 5 D C 0.984 177.281 176.300 -0.005 0.000 0.964 5 D CA 2.413 56.411 54.000 -0.003 0.000 0.846 5 D CB -0.010 40.781 40.800 -0.016 0.000 0.962 5 D HN 0.509 8.824 8.370 -0.091 0.000 0.490 6 G N -3.019 105.747 108.800 -0.057 0.000 3.371 6 G HA2 0.124 nan 3.960 nan 0.000 0.248 6 G HA3 0.124 nan 3.960 nan 0.000 0.248 6 G C -1.026 173.824 174.900 -0.083 0.000 1.161 6 G CA -0.581 44.486 45.100 -0.055 0.000 0.796 6 G HN 0.016 8.249 8.290 -0.096 0.000 0.539 7 L N -1.337 119.811 121.223 -0.125 0.000 2.334 7 L HA 0.544 nan 4.340 nan 0.000 0.270 7 L C -1.463 175.188 176.870 -0.365 0.000 1.018 7 L CA -1.184 53.481 54.840 -0.292 0.000 0.811 7 L CB 1.802 43.537 42.059 -0.541 0.000 1.271 7 L HN -0.930 7.208 8.230 -0.039 0.068 0.443 8 K N -2.384 117.775 120.400 -0.403 0.000 2.208 8 K HA 0.572 nan 4.320 nan 0.000 0.247 8 K C -1.360 174.917 176.600 -0.537 0.000 0.953 8 K CA -2.503 53.610 56.287 -0.290 0.000 0.837 8 K CB 2.958 35.392 32.500 -0.110 0.000 1.131 8 K HN -0.023 8.045 8.250 -0.304 0.000 0.431 9 Y N -1.553 118.685 120.300 -0.104 0.000 2.477 9 Y HA 0.384 nan 4.550 nan 0.000 0.347 9 Y C -1.773 173.993 175.900 -0.224 0.000 0.981 9 Y CA -1.570 56.381 58.100 -0.248 0.000 1.033 9 Y CB 4.332 42.410 38.460 -0.636 0.000 1.245 9 Y HN 0.482 8.799 8.280 0.062 0.000 0.455 10 A N 1.725 124.501 122.820 -0.073 0.000 2.295 10 A HA 0.613 nan 4.320 nan 0.000 0.318 10 A C -1.528 175.929 177.584 -0.211 0.000 1.134 10 A CA -3.520 48.447 52.037 -0.117 0.000 0.827 10 A CB -0.060 18.890 19.000 -0.085 0.000 1.136 10 A HN 0.738 8.855 8.150 -0.054 0.000 0.493 11 P HA -0.237 nan 4.420 nan 0.000 0.221 11 P C -0.457 176.618 177.300 -0.375 0.000 1.145 11 P CA 2.180 64.948 63.100 -0.553 0.000 0.795 11 P CB 0.031 31.425 31.700 -0.511 0.000 0.775 12 S N -5.534 110.033 115.700 -0.221 0.000 2.701 12 S HA -0.052 nan 4.470 nan 0.000 0.220 12 S C 0.176 174.734 174.600 -0.068 0.000 0.954 12 S CA 0.275 58.396 58.200 -0.131 0.000 0.936 12 S CB -0.234 62.946 63.200 -0.033 0.000 0.777 12 S HN -0.114 8.084 8.310 -0.158 0.017 0.518 13 H N -2.778 116.395 119.070 0.171 0.000 2.973 13 H HA -0.287 nan 4.556 nan 0.000 0.285 13 H C -1.439 173.979 175.328 0.150 0.000 1.277 13 H CA 1.096 57.280 56.048 0.226 0.000 1.137 13 H CB -2.486 27.449 29.762 0.289 0.000 1.326 13 H HN 0.198 8.142 8.280 -0.250 0.186 0.398 14 E N -2.529 117.736 120.200 0.108 0.000 2.212 14 E HA 0.674 nan 4.350 nan 0.000 0.270 14 E C -1.420 175.211 176.600 0.051 0.000 0.956 14 E CA -1.324 55.087 56.400 0.019 0.000 0.825 14 E CB 1.975 31.644 29.700 -0.052 0.000 1.167 14 E HN -0.461 7.921 8.360 0.037 0.000 0.400 15 W N -2.900 118.414 121.300 0.024 0.000 2.655 15 W HA 0.910 nan 4.660 nan 0.000 0.358 15 W C -1.429 175.012 176.519 -0.131 0.000 1.100 15 W CA -1.800 55.441 57.345 -0.172 0.000 1.195 15 W CB 2.527 31.924 29.460 -0.105 0.000 1.403 15 W HN 0.503 8.374 8.180 -0.514 0.000 0.589 16 V N -1.317 118.690 119.914 0.156 0.000 2.623 16 V HA 0.449 nan 4.120 nan 0.000 0.304 16 V C -1.965 174.246 176.094 0.195 0.000 1.054 16 V CA -1.219 61.154 62.300 0.121 0.000 0.882 16 V CB 2.264 34.071 31.823 -0.026 0.000 1.002 16 V HN 0.663 8.839 8.190 -0.022 0.000 0.424 17 K N 5.755 126.325 120.400 0.282 0.000 2.367 17 K HA 0.478 nan 4.320 nan 0.000 0.263 17 K C -2.083 174.607 176.600 0.150 0.000 1.000 17 K CA -1.436 54.951 56.287 0.166 0.000 0.891 17 K CB 2.542 35.146 32.500 0.174 0.000 1.117 17 K HN 0.235 8.682 8.250 0.327 0.000 0.443 18 H N 7.168 126.233 119.070 -0.009 0.000 2.552 18 H HA 0.307 nan 4.556 nan 0.000 0.311 18 H C -0.955 174.354 175.328 -0.033 0.000 1.071 18 H CA -1.442 54.591 56.048 -0.025 0.000 1.307 18 H CB 1.239 30.983 29.762 -0.030 0.000 1.416 18 H HN 0.568 8.929 8.280 0.136 0.000 0.464 19 E N 7.823 127.937 120.200 -0.144 0.000 2.255 19 E HA 0.250 nan 4.350 nan 0.000 0.256 19 E C -0.482 175.975 176.600 -0.239 0.000 0.887 19 E CA -0.839 55.440 56.400 -0.202 0.000 0.782 19 E CB 2.360 31.996 29.700 -0.106 0.000 1.214 19 E HN 0.574 8.943 8.360 0.014 0.000 0.417 20 G N 6.025 114.637 108.800 -0.314 0.000 2.561 20 G HA2 -0.458 nan 3.960 nan 0.000 0.289 20 G HA3 -0.458 nan 3.960 nan 0.000 0.289 20 G C -0.310 174.480 174.900 -0.183 0.000 1.169 20 G CA 1.238 46.211 45.100 -0.211 0.000 0.980 20 G HN 0.466 8.542 8.290 -0.357 0.000 0.550 21 S N 2.416 118.091 115.700 -0.041 0.000 2.614 21 S HA 0.145 nan 4.470 nan 0.000 0.230 21 S C -0.701 173.955 174.600 0.092 0.000 0.952 21 S CA -0.594 57.647 58.200 0.067 0.000 0.949 21 S CB 0.161 63.377 63.200 0.026 0.000 0.786 21 S HN 0.033 8.315 8.310 -0.047 0.000 0.478 22 V N 2.655 122.609 119.914 0.067 0.000 2.667 22 V HA 0.301 nan 4.120 nan 0.000 0.308 22 V C -2.307 173.875 176.094 0.146 0.000 1.048 22 V CA -0.649 61.682 62.300 0.051 0.000 0.928 22 V CB 3.237 35.042 31.823 -0.030 0.000 1.004 22 V HN -0.273 7.752 8.190 0.004 0.167 0.444 23 A N 6.363 129.224 122.820 0.068 0.000 2.343 23 A HA 0.771 nan 4.320 nan 0.000 0.308 23 A C -1.861 175.715 177.584 -0.014 0.000 1.092 23 A CA -1.657 50.415 52.037 0.058 0.000 0.751 23 A CB 2.874 21.848 19.000 -0.043 0.000 1.203 23 A HN 0.571 8.724 8.150 0.005 0.000 0.452 24 T N 6.132 120.702 114.554 0.026 0.000 2.829 24 T HA 0.811 nan 4.350 nan 0.000 0.282 24 T C -1.375 173.293 174.700 -0.053 0.000 0.990 24 T CA -0.053 62.057 62.100 0.017 0.000 1.028 24 T CB 0.919 69.828 68.868 0.068 0.000 0.951 24 T HN 0.370 8.663 8.240 0.089 0.000 0.460 25 I N 4.770 125.189 120.570 -0.251 0.000 2.608 25 I HA 0.712 nan 4.170 nan 0.000 0.295 25 I C -1.837 173.764 176.117 -0.860 0.000 1.049 25 I CA -1.462 59.486 61.300 -0.587 0.000 1.063 25 I CB 3.859 41.671 38.000 -0.313 0.000 1.248 25 I HN 0.718 8.869 8.210 -0.098 0.000 0.424 26 G N 2.734 110.620 108.800 -1.523 0.000 2.706 26 G HA2 0.509 nan 3.960 nan 0.000 0.307 26 G HA3 0.509 nan 3.960 nan 0.000 0.307 26 G C -2.899 171.547 174.900 -0.756 0.000 1.307 26 G CA -0.802 43.724 45.100 -0.957 0.000 0.790 26 G HN -0.427 6.776 8.290 -1.811 0.000 0.503 27 I N -1.028 119.439 120.570 -0.172 0.000 2.525 27 I HA 0.602 nan 4.170 nan 0.000 0.301 27 I C -0.067 176.234 176.117 0.307 0.000 0.992 27 I CA -2.125 59.209 61.300 0.058 0.000 1.162 27 I CB 3.879 41.900 38.000 0.034 0.000 1.332 27 I HN 0.195 8.414 8.210 0.015 0.000 0.458 28 T N 2.749 117.534 114.554 0.385 0.000 2.754 28 T HA 0.126 nan 4.350 nan 0.000 0.286 28 T C 0.818 175.563 174.700 0.075 0.000 0.997 28 T CA -0.476 61.840 62.100 0.360 0.000 0.982 28 T CB 0.936 70.168 68.868 0.608 0.000 1.027 28 T HN 0.226 8.687 8.240 0.369 0.000 0.529 29 D N 2.057 122.442 120.400 -0.024 0.000 2.117 29 D HA -0.331 nan 4.640 nan 0.000 0.197 29 D C 0.940 177.310 176.300 0.118 0.000 0.987 29 D CA 3.746 57.763 54.000 0.027 0.000 0.829 29 D CB 0.205 41.100 40.800 0.160 0.000 0.961 29 D HN -0.092 8.287 8.370 0.015 0.000 0.460 30 H N -0.155 118.962 119.070 0.078 0.000 2.352 30 H HA -0.300 nan 4.556 nan 0.000 0.299 30 H C 1.524 176.743 175.328 -0.181 0.000 1.097 30 H CA 3.526 59.528 56.048 -0.077 0.000 1.311 30 H CB 0.045 29.729 29.762 -0.130 0.000 1.377 30 H HN 0.142 8.644 8.280 0.369 0.000 0.504 31 A N -1.905 120.987 122.820 0.119 0.000 1.873 31 A HA -0.347 nan 4.320 nan 0.000 0.215 31 A C 2.054 179.658 177.584 0.033 0.000 1.186 31 A CA 3.053 55.129 52.037 0.065 0.000 0.616 31 A CB -0.638 18.471 19.000 0.182 0.000 0.823 31 A HN -0.478 7.679 8.150 0.233 0.133 0.442 32 Q N -1.867 117.957 119.800 0.041 0.000 2.167 32 Q HA -0.340 nan 4.340 nan 0.000 0.202 32 Q C 2.067 178.083 176.000 0.026 0.000 0.970 32 Q CA 2.374 58.194 55.803 0.029 0.000 0.855 32 Q CB -0.725 28.024 28.738 0.017 0.000 0.911 32 Q HN -0.233 8.070 8.270 0.054 0.000 0.438 33 D N -0.136 120.278 120.400 0.023 0.000 2.104 33 D HA -0.264 nan 4.640 nan 0.000 0.194 33 D C 1.972 178.316 176.300 0.073 0.000 0.994 33 D CA 2.869 56.894 54.000 0.041 0.000 0.830 33 D CB 0.075 40.903 40.800 0.047 0.000 0.959 33 D HN -0.126 8.252 8.370 0.014 0.000 0.452 34 H N -3.067 115.903 119.070 -0.167 0.000 2.529 34 H HA -0.153 nan 4.556 nan 0.000 0.277 34 H C 1.041 176.326 175.328 -0.070 0.000 0.999 34 H CA 0.857 56.816 56.048 -0.150 0.000 1.256 34 H CB 1.022 30.657 29.762 -0.213 0.000 1.402 34 H HN -0.561 7.761 8.280 0.070 0.000 0.566 35 L N -1.773 119.494 121.223 0.073 0.000 2.162 35 L HA -0.097 nan 4.340 nan 0.000 0.205 35 L C -0.412 176.471 176.870 0.022 0.000 1.086 35 L CA 0.515 55.382 54.840 0.045 0.000 0.778 35 L CB 1.310 43.395 42.059 0.043 0.000 0.928 35 L HN -0.417 7.709 8.230 0.071 0.146 0.446 36 G N -2.436 106.372 108.800 0.015 0.000 2.685 36 G HA2 -0.367 nan 3.960 nan 0.000 0.387 36 G HA3 -0.367 nan 3.960 nan 0.000 0.387 36 G C -2.402 172.505 174.900 0.011 0.000 1.324 36 G CA -0.882 44.222 45.100 0.006 0.000 0.878 36 G HN -0.684 7.618 8.290 0.020 0.000 0.527 37 E N 0.815 121.021 120.200 0.010 0.000 2.498 37 E HA -0.194 nan 4.350 nan 0.000 0.252 37 E C -0.167 176.445 176.600 0.019 0.000 1.025 37 E CA 0.268 56.675 56.400 0.013 0.000 0.938 37 E CB 0.138 29.845 29.700 0.012 0.000 0.947 37 E HN -0.082 8.282 8.360 0.007 0.000 0.478 38 V N 7.569 127.493 119.914 0.017 0.000 2.521 38 V HA -0.041 nan 4.120 nan 0.000 0.286 38 V C 0.266 176.380 176.094 0.032 0.000 1.034 38 V CA 1.269 63.581 62.300 0.020 0.000 1.045 38 V CB -0.590 31.233 31.823 -0.000 0.000 0.974 38 V HN 0.132 8.638 8.190 0.012 -0.309 0.480 39 V N 2.336 122.287 119.914 0.063 0.000 3.604 39 V HA 0.491 nan 4.120 nan 0.000 0.277 39 V C -0.649 175.550 176.094 0.175 0.000 1.399 39 V CA -0.325 62.028 62.300 0.089 0.000 1.034 39 V CB 1.330 33.199 31.823 0.077 0.000 0.824 39 V HN 0.666 8.900 8.190 0.074 0.000 0.439 40 F N -0.330 119.610 119.950 -0.017 0.000 2.650 40 F HA 0.370 nan 4.527 nan 0.000 0.310 40 F C -3.338 172.447 175.800 -0.024 0.000 1.112 40 F CA -0.479 57.509 58.000 -0.019 0.000 0.986 40 F CB 3.331 42.321 39.000 -0.016 0.000 1.285 40 F HN -0.424 7.963 8.300 0.144 0.000 0.440 41 V N 5.358 124.754 119.914 -0.863 0.000 2.686 41 V HA 0.456 nan 4.120 nan 0.000 0.306 41 V C -2.366 173.165 176.094 -0.940 0.000 1.065 41 V CA -0.989 60.903 62.300 -0.680 0.000 0.894 41 V CB 2.904 34.524 31.823 -0.339 0.000 1.004 41 V HN 0.132 7.754 8.190 -0.947 0.000 0.424 42 E N 7.310 127.106 120.200 -0.674 0.000 2.158 42 E HA 0.387 nan 4.350 nan 0.000 0.271 42 E C -1.992 174.505 176.600 -0.171 0.000 0.911 42 E CA -1.230 54.928 56.400 -0.405 0.000 0.767 42 E CB 2.939 32.491 29.700 -0.245 0.000 1.120 42 E HN 0.509 8.571 8.360 -0.497 0.000 0.405 43 L N 4.977 126.148 121.223 -0.087 0.000 2.370 43 L HA 0.596 nan 4.340 nan 0.000 0.266 43 L C -1.686 175.208 176.870 0.040 0.000 1.002 43 L CA -3.552 51.294 54.840 0.010 0.000 0.818 43 L CB 0.804 42.838 42.059 -0.042 0.000 1.325 43 L HN 0.236 8.414 8.230 -0.087 0.000 0.418 44 P HA 0.282 nan 4.420 nan 0.000 0.289 44 P C -2.001 175.309 177.300 0.016 0.000 1.299 44 P CA -0.607 62.523 63.100 0.050 0.000 0.766 44 P CB 1.182 32.919 31.700 0.061 0.000 1.226 45 E N -1.694 118.513 120.200 0.012 0.000 2.242 45 E HA 0.275 nan 4.350 nan 0.000 0.275 45 E C -1.974 174.626 176.600 -0.001 0.000 1.002 45 E CA -2.432 53.972 56.400 0.007 0.000 0.841 45 E CB -0.044 29.662 29.700 0.009 0.000 1.109 45 E HN 0.167 8.537 8.360 0.016 0.000 0.394 46 P HA -0.375 nan 4.420 nan 0.000 0.264 46 P C -0.484 176.813 177.300 -0.004 0.000 1.183 46 P CA 1.079 64.178 63.100 -0.001 0.000 0.763 46 P CB -0.009 31.697 31.700 0.009 0.000 0.807 47 G N 1.687 110.481 108.800 -0.011 0.000 2.259 47 G HA2 -0.421 nan 3.960 nan 0.000 0.217 47 G HA3 -0.421 nan 3.960 nan 0.000 0.217 47 G C -0.892 174.001 174.900 -0.011 0.000 1.001 47 G CA -0.153 44.942 45.100 -0.009 0.000 0.627 47 G HN 0.470 8.644 8.290 -0.017 0.106 0.501 48 V N 3.352 123.258 119.914 -0.013 0.000 2.649 48 V HA 0.155 nan 4.120 nan 0.000 0.292 48 V C -0.761 175.319 176.094 -0.022 0.000 1.055 48 V CA -0.325 61.969 62.300 -0.011 0.000 1.023 48 V CB 0.881 32.703 31.823 -0.003 0.000 0.992 48 V HN -0.664 7.437 8.190 -0.014 0.081 0.480 49 S N 5.369 121.059 115.700 -0.018 0.000 2.586 49 S HA 0.593 nan 4.470 nan 0.000 0.274 49 S C -0.881 173.706 174.600 -0.022 0.000 1.281 49 S CA -0.872 57.312 58.200 -0.026 0.000 1.035 49 S CB 0.887 64.076 63.200 -0.019 0.000 0.962 49 S HN -0.106 8.198 8.310 -0.010 0.000 0.512 50 V N -3.515 116.376 119.914 -0.038 0.000 2.881 50 V HA 0.532 nan 4.120 nan 0.000 0.316 50 V C -1.490 174.599 176.094 -0.009 0.000 1.070 50 V CA -2.919 59.372 62.300 -0.014 0.000 0.976 50 V CB 3.055 34.837 31.823 -0.068 0.000 1.038 50 V HN 0.684 8.736 8.190 -0.056 0.105 0.446 51 T N 2.431 116.996 114.554 0.018 0.000 2.861 51 T HA 0.365 nan 4.350 nan 0.000 0.287 51 T C -1.419 173.290 174.700 0.014 0.000 1.003 51 T CA -0.727 61.377 62.100 0.007 0.000 0.977 51 T CB 2.325 71.198 68.868 0.009 0.000 0.996 51 T HN 0.144 8.412 8.240 0.047 0.000 0.448 52 K N 5.157 125.556 120.400 -0.003 0.000 2.491 52 K HA -0.488 nan 4.320 nan 0.000 0.279 52 K C 1.214 177.816 176.600 0.004 0.000 1.026 52 K CA 1.421 57.706 56.287 -0.003 0.000 1.070 52 K CB 0.245 32.733 32.500 -0.019 0.000 0.887 52 K HN 0.354 8.596 8.250 -0.013 0.000 0.481 53 G N 6.733 115.538 108.800 0.009 0.000 2.205 53 G HA2 -0.435 nan 3.960 nan 0.000 0.261 53 G HA3 -0.435 nan 3.960 nan 0.000 0.261 53 G C -0.560 174.347 174.900 0.011 0.000 0.980 53 G CA 0.493 45.595 45.100 0.004 0.000 0.632 53 G HN 0.679 8.977 8.290 0.014 0.000 0.533 54 K N 1.943 122.360 120.400 0.028 0.000 2.138 54 K HA 0.287 nan 4.320 nan 0.000 0.263 54 K C -0.053 176.571 176.600 0.041 0.000 0.965 54 K CA -1.730 54.574 56.287 0.029 0.000 0.868 54 K CB 1.040 33.561 32.500 0.035 0.000 1.083 54 K HN -0.289 7.917 8.250 0.038 0.066 0.443 55 G N 0.458 109.256 108.800 -0.003 0.000 2.398 55 G HA2 0.026 nan 3.960 nan 0.000 0.246 55 G HA3 0.026 nan 3.960 nan 0.000 0.246 55 G C -0.198 174.707 174.900 0.009 0.000 1.289 55 G CA 0.438 45.496 45.100 -0.070 0.000 0.869 55 G HN 0.396 8.682 8.290 -0.007 0.000 0.543 56 F N 1.501 121.431 119.950 -0.034 0.000 2.728 56 F HA 0.579 nan 4.527 nan 0.000 0.314 56 F C -0.729 175.045 175.800 -0.043 0.000 1.094 56 F CA -1.432 56.546 58.000 -0.037 0.000 1.217 56 F CB 1.250 40.222 39.000 -0.046 0.000 1.056 56 F HN 0.613 8.585 8.300 -0.547 0.000 0.577 57 G N -1.476 107.123 108.800 -0.335 0.000 2.490 57 G HA2 0.171 nan 3.960 nan 0.000 0.308 57 G HA3 0.171 nan 3.960 nan 0.000 0.308 57 G C -3.267 171.465 174.900 -0.281 0.000 1.286 57 G CA 0.473 45.441 45.100 -0.220 0.000 0.825 57 G HN -0.808 7.173 8.290 -0.515 0.000 0.479 58 A N -2.710 119.980 122.820 -0.216 0.000 2.589 58 A HA 0.904 nan 4.320 nan 0.000 0.296 58 A C -2.335 175.149 177.584 -0.166 0.000 1.062 58 A CA -0.450 51.490 52.037 -0.162 0.000 0.686 58 A CB 3.107 22.071 19.000 -0.059 0.000 1.282 58 A HN -0.097 7.927 8.150 -0.209 0.000 0.404 59 V N -4.038 115.809 119.914 -0.111 0.000 2.628 59 V HA 0.830 nan 4.120 nan 0.000 0.306 59 V C -1.898 174.198 176.094 0.004 0.000 1.045 59 V CA -2.948 59.298 62.300 -0.090 0.000 0.905 59 V CB 2.579 34.358 31.823 -0.074 0.000 0.997 59 V HN 0.725 8.862 8.190 -0.088 0.000 0.436 60 E N 3.587 123.826 120.200 0.064 0.000 2.185 60 E HA 0.726 nan 4.350 nan 0.000 0.261 60 E C -1.846 174.811 176.600 0.096 0.000 0.879 60 E CA -1.919 54.562 56.400 0.134 0.000 0.756 60 E CB 3.211 33.109 29.700 0.331 0.000 1.152 60 E HN 0.600 8.978 8.360 0.031 0.000 0.416 61 S N 4.070 119.807 115.700 0.061 0.000 2.768 61 S HA 0.730 nan 4.470 nan 0.000 0.300 61 S C 1.560 176.183 174.600 0.039 0.000 1.122 61 S CA -2.408 55.819 58.200 0.045 0.000 0.995 61 S CB 2.408 65.626 63.200 0.030 0.000 1.195 61 S HN 0.640 8.983 8.310 0.055 0.000 0.547 62 V N -0.022 119.909 119.914 0.027 0.000 2.828 62 V HA -0.252 nan 4.120 nan 0.000 0.260 62 V C 0.569 176.670 176.094 0.012 0.000 1.101 62 V CA 2.919 65.229 62.300 0.017 0.000 1.123 62 V CB -0.667 31.163 31.823 0.012 0.000 0.704 62 V HN 0.337 8.543 8.190 0.026 0.000 0.493 63 K N -3.464 116.944 120.400 0.014 0.000 2.529 63 K HA 0.128 nan 4.320 nan 0.000 0.215 63 K C -0.989 175.620 176.600 0.014 0.000 1.286 63 K CA 0.001 56.294 56.287 0.009 0.000 0.997 63 K CB 2.841 35.342 32.500 0.002 0.000 1.063 63 K HN -0.202 7.978 8.250 0.019 0.082 0.590 64 A N -1.540 121.294 122.820 0.023 0.000 2.597 64 A HA 0.178 nan 4.320 nan 0.000 0.292 64 A C -2.780 174.825 177.584 0.036 0.000 1.057 64 A CA 0.225 52.279 52.037 0.028 0.000 0.674 64 A CB 2.178 21.197 19.000 0.031 0.000 1.278 64 A HN -0.752 7.414 8.150 0.027 0.000 0.416 65 T N 1.844 116.419 114.554 0.036 0.000 2.823 65 T HA 0.705 nan 4.350 nan 0.000 0.279 65 T C -1.217 173.500 174.700 0.028 0.000 0.998 65 T CA -0.494 61.631 62.100 0.041 0.000 0.994 65 T CB 1.277 70.172 68.868 0.045 0.000 0.960 65 T HN -0.026 8.233 8.240 0.031 0.000 0.448 66 S N 3.750 119.460 115.700 0.016 0.000 2.557 66 S HA 0.323 nan 4.470 nan 0.000 0.291 66 S C -1.661 172.917 174.600 -0.038 0.000 1.116 66 S CA -1.072 57.130 58.200 0.005 0.000 0.992 66 S CB 2.251 65.463 63.200 0.019 0.000 1.028 66 S HN 0.782 9.099 8.310 0.012 0.000 0.484 67 D N 6.580 126.952 120.400 -0.046 0.000 2.382 67 D HA 0.149 nan 4.640 nan 0.000 0.245 67 D C -0.569 175.631 176.300 -0.167 0.000 1.120 67 D CA 0.762 54.700 54.000 -0.103 0.000 0.890 67 D CB 0.637 41.391 40.800 -0.077 0.000 1.201 67 D HN 0.229 8.588 8.370 -0.020 0.000 0.433 68 V N 4.572 124.288 119.914 -0.330 0.000 2.370 68 V HA 0.128 nan 4.120 nan 0.000 0.283 68 V C -0.997 174.702 176.094 -0.658 0.000 1.023 68 V CA -1.418 60.580 62.300 -0.502 0.000 0.857 68 V CB 1.151 32.535 31.823 -0.731 0.000 0.985 68 V HN 0.407 8.283 8.190 -0.364 0.096 0.443 69 N N 6.837 125.342 118.700 -0.326 0.000 2.430 69 N HA 0.488 nan 4.740 nan 0.000 0.292 69 N C -1.374 174.199 175.510 0.105 0.000 1.051 69 N CA -1.552 51.430 53.050 -0.113 0.000 0.917 69 N CB 1.854 40.313 38.487 -0.047 0.000 1.164 69 N HN 0.121 8.665 8.380 -0.221 -0.297 0.484 70 S N 2.528 118.404 115.700 0.293 0.000 2.531 70 S HA 0.345 nan 4.470 nan 0.000 0.279 70 S C -0.241 174.409 174.600 0.084 0.000 1.305 70 S CA -2.084 56.283 58.200 0.278 0.000 1.058 70 S CB 0.803 64.105 63.200 0.169 0.000 0.899 70 S HN 0.039 8.499 8.310 0.250 0.000 0.493 71 P HA -0.066 nan 4.420 nan 0.000 0.221 71 P C -1.432 175.844 177.300 -0.040 0.000 1.150 71 P CA 0.921 64.007 63.100 -0.024 0.000 0.800 71 P CB 0.295 31.965 31.700 -0.050 0.000 0.787 72 I N -10.245 110.295 120.570 -0.050 0.000 3.095 72 I HA 0.491 nan 4.170 nan 0.000 0.310 72 I C -2.145 173.934 176.117 -0.063 0.000 1.196 72 I CA -2.775 58.486 61.300 -0.066 0.000 0.985 72 I CB 3.617 41.555 38.000 -0.103 0.000 1.250 72 I HN -0.990 7.157 8.210 -0.047 0.035 0.446 73 S N 0.130 115.793 115.700 -0.060 0.000 2.585 73 S HA 0.639 nan 4.470 nan 0.000 0.277 73 S C -0.595 173.964 174.600 -0.068 0.000 1.241 73 S CA -0.494 57.674 58.200 -0.053 0.000 1.041 73 S CB 0.939 64.116 63.200 -0.039 0.000 0.987 73 S HN 0.387 9.035 8.310 -0.061 -0.375 0.512 74 G N 1.022 109.783 108.800 -0.065 0.000 2.317 74 G HA2 0.121 nan 3.960 nan 0.000 0.293 74 G HA3 0.121 nan 3.960 nan 0.000 0.293 74 G C -3.581 171.281 174.900 -0.063 0.000 1.287 74 G CA 0.643 45.703 45.100 -0.066 0.000 0.850 74 G HN 0.249 8.505 8.290 -0.057 0.000 0.515 75 E N -1.012 119.153 120.200 -0.058 0.000 2.171 75 E HA 0.676 nan 4.350 nan 0.000 0.271 75 E C -0.470 176.091 176.600 -0.065 0.000 0.916 75 E CA -2.506 53.863 56.400 -0.052 0.000 0.774 75 E CB 3.000 32.679 29.700 -0.035 0.000 1.128 75 E HN -0.354 7.972 8.360 -0.057 0.000 0.403 76 V N 6.001 125.872 119.914 -0.071 0.000 2.485 76 V HA 0.012 nan 4.120 nan 0.000 0.287 76 V C 0.553 176.623 176.094 -0.040 0.000 1.022 76 V CA 1.722 63.977 62.300 -0.076 0.000 1.067 76 V CB -1.046 30.728 31.823 -0.081 0.000 0.967 76 V HN 0.839 8.991 8.190 -0.064 0.000 0.479 77 I N 1.896 122.448 120.570 -0.030 0.000 4.187 77 I HA 0.389 nan 4.170 nan 0.000 0.326 77 I C -0.097 176.028 176.117 0.013 0.000 1.302 77 I CA 0.571 61.863 61.300 -0.012 0.000 1.196 77 I CB 1.784 39.772 38.000 -0.021 0.000 1.095 77 I HN 0.549 8.736 8.210 -0.040 0.000 0.411 78 E N -0.369 119.856 120.200 0.043 0.000 2.372 78 E HA 0.251 nan 4.350 nan 0.000 0.279 78 E C -2.400 174.322 176.600 0.203 0.000 0.946 78 E CA -0.533 55.938 56.400 0.119 0.000 0.769 78 E CB 4.731 34.513 29.700 0.136 0.000 1.230 78 E HN -0.652 7.725 8.360 0.029 0.000 0.442 79 V N -1.259 118.762 119.914 0.179 0.000 2.914 79 V HA 0.688 nan 4.120 nan 0.000 0.314 79 V C -1.606 174.439 176.094 -0.082 0.000 1.084 79 V CA -3.001 59.342 62.300 0.072 0.000 0.963 79 V CB 3.049 34.861 31.823 -0.018 0.000 1.025 79 V HN 0.049 8.333 8.190 0.156 0.000 0.432 80 N N 2.434 120.810 118.700 -0.540 0.000 2.508 80 N HA 0.204 nan 4.740 nan 0.000 0.253 80 N C 1.586 176.881 175.510 -0.357 0.000 1.145 80 N CA -0.897 51.675 53.050 -0.798 0.000 0.973 80 N CB -0.179 37.429 38.487 -1.464 0.000 1.305 80 N HN 0.207 8.268 8.380 -0.531 0.000 0.506 81 T N 1.330 115.780 114.554 -0.173 0.000 2.962 81 T HA -0.110 nan 4.350 nan 0.000 0.270 81 T C 1.517 176.158 174.700 -0.098 0.000 1.088 81 T CA 2.607 64.648 62.100 -0.100 0.000 1.127 81 T CB -0.447 68.400 68.868 -0.035 0.000 0.883 81 T HN -0.118 8.056 8.240 -0.110 0.000 0.493 82 G N 2.086 110.817 108.800 -0.116 0.000 2.450 82 G HA2 -0.286 nan 3.960 nan 0.000 0.220 82 G HA3 -0.286 nan 3.960 nan 0.000 0.220 82 G C 0.705 175.540 174.900 -0.107 0.000 1.130 82 G CA 1.878 46.924 45.100 -0.089 0.000 0.760 82 G HN -0.244 8.060 8.290 -0.133 -0.095 0.557 83 L N -0.707 120.414 121.223 -0.171 0.000 2.265 83 L HA -0.169 nan 4.340 nan 0.000 0.215 83 L C 1.234 178.036 176.870 -0.112 0.000 1.117 83 L CA 2.052 56.797 54.840 -0.158 0.000 0.782 83 L CB -0.390 41.535 42.059 -0.223 0.000 0.914 83 L HN -0.562 7.523 8.230 -0.238 0.002 0.441 84 T N -5.509 108.992 114.554 -0.090 0.000 2.857 84 T HA -0.014 nan 4.350 nan 0.000 0.266 84 T C 1.217 175.911 174.700 -0.010 0.000 1.048 84 T CA 2.156 64.227 62.100 -0.048 0.000 1.139 84 T CB -0.049 68.802 68.868 -0.028 0.000 0.874 84 T HN -0.311 7.730 8.240 -0.093 0.143 0.455 85 G N 1.147 109.937 108.800 -0.017 0.000 2.603 85 G HA2 -0.121 nan 3.960 nan 0.000 0.214 85 G HA3 -0.121 nan 3.960 nan 0.000 0.214 85 G C -0.270 174.628 174.900 -0.004 0.000 1.140 85 G CA 0.156 45.254 45.100 -0.002 0.000 0.800 85 G HN -0.490 7.780 8.290 -0.033 0.000 0.533 86 K N 1.107 121.495 120.400 -0.019 0.000 2.954 86 K HA 0.588 nan 4.320 nan 0.000 0.171 86 K C -2.055 174.528 176.600 -0.027 0.000 1.079 86 K CA -3.479 52.799 56.287 -0.015 0.000 0.908 86 K CB 0.495 32.986 32.500 -0.015 0.000 1.142 86 K HN -0.314 7.915 8.250 -0.035 0.000 0.613 87 P HA -0.113 nan 4.420 nan 0.000 0.221 87 P C 1.035 178.321 177.300 -0.023 0.000 1.145 87 P CA 1.764 64.843 63.100 -0.034 0.000 0.795 87 P CB 0.071 31.765 31.700 -0.010 0.000 0.775 88 G N -2.889 105.906 108.800 -0.007 0.000 2.559 88 G HA2 -0.127 nan 3.960 nan 0.000 0.216 88 G HA3 -0.127 nan 3.960 nan 0.000 0.216 88 G C 0.975 175.875 174.900 -0.000 0.000 1.126 88 G CA 1.190 46.290 45.100 0.000 0.000 0.778 88 G HN 0.290 8.535 8.290 -0.003 0.044 0.543 89 L N 1.160 122.378 121.223 -0.008 0.000 2.265 89 L HA -0.367 nan 4.340 nan 0.000 0.215 89 L C 1.815 178.689 176.870 0.008 0.000 1.117 89 L CA 2.295 57.135 54.840 0.001 0.000 0.782 89 L CB -0.310 41.741 42.059 -0.014 0.000 0.914 89 L HN -0.233 7.935 8.230 -0.019 0.051 0.441 90 I N -2.187 118.380 120.570 -0.005 0.000 2.394 90 I HA -0.516 nan 4.170 nan 0.000 0.251 90 I C 0.733 176.855 176.117 0.010 0.000 1.136 90 I CA 3.449 64.753 61.300 0.006 0.000 1.425 90 I CB -0.339 37.654 38.000 -0.012 0.000 1.079 90 I HN -0.400 7.775 8.210 -0.020 0.023 0.425 91 N N -2.267 116.438 118.700 0.008 0.000 2.251 91 N HA -0.111 nan 4.740 nan 0.000 0.181 91 N C 1.324 176.843 175.510 0.015 0.000 1.019 91 N CA 2.402 55.459 53.050 0.010 0.000 0.862 91 N CB 0.623 39.117 38.487 0.011 0.000 0.992 91 N HN -0.590 7.661 8.380 0.006 0.132 0.429 92 S N -1.761 113.951 115.700 0.020 0.000 2.414 92 S HA -0.079 nan 4.470 nan 0.000 0.227 92 S C 0.863 175.486 174.600 0.040 0.000 1.022 92 S CA 2.225 60.442 58.200 0.028 0.000 0.958 92 S CB 0.849 64.066 63.200 0.028 0.000 0.797 92 S HN -0.269 8.051 8.310 0.017 0.000 0.493 93 S N 0.717 116.443 115.700 0.044 0.000 2.300 93 S HA 0.545 nan 4.470 nan 0.000 0.172 93 S C -1.702 172.943 174.600 0.077 0.000 1.484 93 S CA -3.206 55.037 58.200 0.070 0.000 1.265 93 S CB 0.236 63.488 63.200 0.087 0.000 1.313 93 S HN -0.209 8.015 8.310 0.037 0.108 0.387 94 P HA -0.074 nan 4.420 nan 0.000 0.217 94 P C 0.771 178.126 177.300 0.092 0.000 1.150 94 P CA 2.013 65.090 63.100 -0.038 0.000 0.832 94 P CB 0.147 31.686 31.700 -0.268 0.000 0.787 95 Y N -5.453 114.915 120.300 0.114 0.000 2.482 95 Y HA 0.052 nan 4.550 nan 0.000 0.270 95 Y C 0.595 176.452 175.900 -0.071 0.000 1.152 95 Y CA 0.872 58.839 58.100 -0.222 0.000 1.292 95 Y CB -0.438 37.788 38.460 -0.389 0.000 1.070 95 Y HN -0.310 7.915 8.280 -0.060 0.018 0.528 96 E N -2.363 117.983 120.200 0.244 0.000 3.275 96 E HA 0.198 nan 4.350 nan 0.000 0.182 96 E C 1.757 178.581 176.600 0.373 0.000 1.217 96 E CA 0.340 56.885 56.400 0.242 0.000 1.276 96 E CB 1.825 31.614 29.700 0.148 0.000 1.980 96 E HN -0.789 7.716 8.360 0.242 0.000 0.516 97 D N -0.362 120.200 120.400 0.270 0.000 2.317 97 D HA -0.043 nan 4.640 nan 0.000 0.211 97 D C 1.439 177.831 176.300 0.153 0.000 0.966 97 D CA 1.992 56.145 54.000 0.254 0.000 0.876 97 D CB 0.461 41.346 40.800 0.143 0.000 0.927 97 D HN -0.029 8.459 8.370 0.196 0.000 0.519 98 G N -1.673 107.225 108.800 0.162 0.000 3.262 98 G HA2 0.126 nan 3.960 nan 0.000 0.228 98 G HA3 0.126 nan 3.960 nan 0.000 0.228 98 G C -0.204 174.765 174.900 0.115 0.000 1.197 98 G CA -0.573 44.571 45.100 0.072 0.000 0.819 98 G HN -0.219 8.167 8.290 0.202 0.025 0.531 99 W N -2.125 119.305 121.300 0.217 0.000 2.187 99 W HA -0.236 nan 4.660 nan 0.000 0.348 99 W C -1.871 174.673 176.519 0.042 0.000 1.282 99 W CA 0.011 57.469 57.345 0.188 0.000 1.271 99 W CB -0.085 29.524 29.460 0.248 0.000 1.170 99 W HN -1.031 7.337 8.180 0.448 0.080 0.583 100 M N -0.588 119.021 119.600 0.017 0.000 2.906 100 M HA 0.206 nan 4.480 nan 0.000 0.252 100 M C -0.335 175.933 176.300 -0.053 0.000 1.359 100 M CA 2.162 57.378 55.300 -0.140 0.000 1.239 100 M CB 3.272 35.882 32.600 0.017 0.000 1.229 100 M HN 0.301 8.664 8.290 0.121 0.000 0.547 101 I N -6.942 113.714 120.570 0.144 0.000 2.969 101 I HA 0.715 nan 4.170 nan 0.000 0.307 101 I C -2.510 173.717 176.117 0.184 0.000 1.149 101 I CA -1.872 59.512 61.300 0.139 0.000 1.008 101 I CB 3.808 41.659 38.000 -0.249 0.000 1.232 101 I HN -0.682 7.595 8.210 0.112 0.000 0.435 102 K N 0.701 121.165 120.400 0.108 0.000 2.345 102 K HA 0.903 nan 4.320 nan 0.000 0.255 102 K C -1.142 175.416 176.600 -0.071 0.000 0.934 102 K CA -1.154 55.109 56.287 -0.041 0.000 0.801 102 K CB 2.694 35.123 32.500 -0.117 0.000 1.137 102 K HN 0.288 8.627 8.250 0.148 0.000 0.424 103 I N -1.728 118.787 120.570 -0.093 0.000 3.002 103 I HA 0.877 nan 4.170 nan 0.000 0.310 103 I C -2.089 173.991 176.117 -0.062 0.000 1.087 103 I CA -3.009 58.235 61.300 -0.093 0.000 1.017 103 I CB 3.800 41.721 38.000 -0.132 0.000 1.226 103 I HN 0.867 9.024 8.210 -0.090 0.000 0.443 104 K N 1.661 122.029 120.400 -0.053 0.000 2.281 104 K HA 0.522 nan 4.320 nan 0.000 0.272 104 K C -2.295 174.276 176.600 -0.049 0.000 1.048 104 K CA -3.487 52.780 56.287 -0.033 0.000 0.898 104 K CB 1.676 34.161 32.500 -0.025 0.000 1.128 104 K HN 0.351 8.567 8.250 -0.058 0.000 0.460 105 P HA -0.043 nan 4.420 nan 0.000 0.267 105 P C -1.085 176.177 177.300 -0.062 0.000 1.205 105 P CA 0.300 63.341 63.100 -0.097 0.000 0.765 105 P CB 0.416 32.006 31.700 -0.184 0.000 0.828 106 T N 4.802 119.319 114.554 -0.063 0.000 2.901 106 T HA -0.009 nan 4.350 nan 0.000 0.252 106 T C 0.275 174.950 174.700 -0.043 0.000 1.035 106 T CA 1.633 63.707 62.100 -0.044 0.000 1.142 106 T CB 0.466 69.309 68.868 -0.041 0.000 0.869 106 T HN 0.392 8.487 8.240 -0.073 0.101 0.442 107 S N 0.066 115.733 115.700 -0.055 0.000 2.395 107 S HA 0.553 nan 4.470 nan 0.000 0.207 107 S C -1.787 172.773 174.600 -0.067 0.000 1.454 107 S CA -3.622 54.549 58.200 -0.048 0.000 1.211 107 S CB 0.500 63.677 63.200 -0.038 0.000 1.093 107 S HN -0.546 7.725 8.310 -0.066 0.000 0.472 108 P HA -0.181 nan 4.420 nan 0.000 0.218 108 P C 0.069 177.326 177.300 -0.072 0.000 1.146 108 P CA 1.837 64.878 63.100 -0.099 0.000 0.813 108 P CB 0.099 31.775 31.700 -0.040 0.000 0.778 109 D N -3.393 116.981 120.400 -0.043 0.000 2.348 109 D HA -0.209 nan 4.640 nan 0.000 0.216 109 D C 2.045 178.323 176.300 -0.036 0.000 0.970 109 D CA 2.328 56.309 54.000 -0.030 0.000 0.889 109 D CB -1.217 39.572 40.800 -0.019 0.000 0.912 109 D HN 0.446 8.742 8.370 -0.038 0.051 0.524 110 E N 0.614 120.784 120.200 -0.050 0.000 2.268 110 E HA -0.301 nan 4.350 nan 0.000 0.195 110 E C 1.769 178.337 176.600 -0.052 0.000 0.995 110 E CA 2.250 58.621 56.400 -0.048 0.000 0.836 110 E CB -0.390 29.277 29.700 -0.056 0.000 0.763 110 E HN -0.127 8.150 8.360 -0.058 0.048 0.491 111 L N -1.952 119.232 121.223 -0.065 0.000 2.187 111 L HA -0.359 nan 4.340 nan 0.000 0.213 111 L C 2.277 179.128 176.870 -0.032 0.000 1.100 111 L CA 2.858 57.663 54.840 -0.058 0.000 0.765 111 L CB -0.296 41.724 42.059 -0.065 0.000 0.904 111 L HN -0.354 7.700 8.230 -0.078 0.130 0.437 112 E N -1.809 118.377 120.200 -0.024 0.000 2.347 112 E HA -0.234 nan 4.350 nan 0.000 0.196 112 E C 0.956 177.549 176.600 -0.013 0.000 1.008 112 E CA 2.167 58.560 56.400 -0.012 0.000 0.852 112 E CB -0.237 29.458 29.700 -0.009 0.000 0.783 112 E HN -0.062 8.120 8.360 -0.028 0.161 0.505 113 S N -2.114 113.573 115.700 -0.021 0.000 2.593 113 S HA -0.010 nan 4.470 nan 0.000 0.217 113 S C 0.662 175.246 174.600 -0.027 0.000 0.966 113 S CA 0.695 58.882 58.200 -0.022 0.000 0.914 113 S CB 0.507 63.692 63.200 -0.025 0.000 0.776 113 S HN -0.507 7.656 8.310 -0.027 0.130 0.523 114 L N 0.857 122.064 121.223 -0.027 0.000 2.456 114 L HA 0.135 nan 4.340 nan 0.000 0.257 114 L C -0.089 176.782 176.870 0.001 0.000 1.162 114 L CA -0.542 54.281 54.840 -0.027 0.000 0.808 114 L CB 0.846 42.883 42.059 -0.036 0.000 1.136 114 L HN -0.626 7.420 8.230 -0.024 0.170 0.466 115 L N -0.069 121.166 121.223 0.019 0.000 2.349 115 L HA 0.117 nan 4.340 nan 0.000 0.275 115 L C 0.124 177.094 176.870 0.167 0.000 1.115 115 L CA -0.676 54.210 54.840 0.076 0.000 0.820 115 L CB -0.251 41.857 42.059 0.081 0.000 1.135 115 L HN 0.361 8.590 8.230 -0.002 0.000 0.445 116 G N 0.885 109.774 108.800 0.148 0.000 2.599 116 G HA2 0.184 nan 3.960 nan 0.000 0.264 116 G HA3 0.184 nan 3.960 nan 0.000 0.264 116 G C -0.488 174.568 174.900 0.259 0.000 1.200 116 G CA -1.141 44.069 45.100 0.184 0.000 0.896 116 G HN -0.208 8.493 8.290 0.103 -0.349 0.536 117 A N 0.825 123.807 122.820 0.270 0.000 1.892 117 A HA -0.394 nan 4.320 nan 0.000 0.218 117 A C 2.242 179.881 177.584 0.091 0.000 1.188 117 A CA 3.342 55.487 52.037 0.180 0.000 0.631 117 A CB -0.749 18.352 19.000 0.170 0.000 0.822 117 A HN 0.718 9.022 8.150 0.257 0.000 0.447 118 K N -1.749 118.699 120.400 0.081 0.000 2.009 118 K HA -0.415 nan 4.320 nan 0.000 0.210 118 K C 2.013 178.651 176.600 0.063 0.000 1.049 118 K CA 3.681 60.001 56.287 0.055 0.000 0.929 118 K CB -0.543 31.986 32.500 0.047 0.000 0.714 118 K HN 0.212 8.514 8.250 0.086 0.000 0.440 119 E N -1.111 119.142 120.200 0.089 0.000 2.110 119 E HA -0.255 nan 4.350 nan 0.000 0.193 119 E C 2.254 178.934 176.600 0.132 0.000 0.988 119 E CA 3.357 59.817 56.400 0.100 0.000 0.804 119 E CB -0.636 29.123 29.700 0.098 0.000 0.745 119 E HN 0.047 8.465 8.360 0.097 0.000 0.458 120 Y N 0.200 120.493 120.300 -0.013 0.000 2.181 120 Y HA -0.372 nan 4.550 nan 0.000 0.288 120 Y C 1.686 177.585 175.900 -0.001 0.000 1.146 120 Y CA 3.460 61.531 58.100 -0.049 0.000 1.164 120 Y CB 0.004 38.287 38.460 -0.294 0.000 0.982 120 Y HN 0.043 8.452 8.280 0.215 0.000 0.515 121 T N 1.714 116.189 114.554 -0.131 0.000 2.720 121 T HA -0.438 nan 4.350 nan 0.000 0.268 121 T C 2.267 176.893 174.700 -0.123 0.000 1.037 121 T CA 4.941 66.942 62.100 -0.165 0.000 1.144 121 T CB -0.678 68.157 68.868 -0.056 0.000 0.864 121 T HN 0.028 8.188 8.240 -0.003 0.078 0.444 122 K N 0.879 121.256 120.400 -0.038 0.000 2.057 122 K HA -0.187 nan 4.320 nan 0.000 0.206 122 K C 1.868 178.466 176.600 -0.003 0.000 1.050 122 K CA 1.664 57.947 56.287 -0.007 0.000 0.935 122 K CB -1.071 31.449 32.500 0.034 0.000 0.715 122 K HN -0.424 7.816 8.250 -0.006 0.006 0.439 123 F N 1.846 121.715 119.950 -0.135 0.000 2.134 123 F HA -0.347 nan 4.527 nan 0.000 0.299 123 F C 1.461 177.161 175.800 -0.168 0.000 1.097 123 F CA 3.773 61.702 58.000 -0.118 0.000 1.264 123 F CB 0.156 39.103 39.000 -0.089 0.000 1.001 123 F HN -0.056 8.250 8.300 0.146 0.081 0.479 124 C N -2.375 116.750 119.300 -0.290 0.000 2.419 124 C HA -0.397 nan 4.460 nan 0.000 0.281 124 C C 2.124 176.996 174.990 -0.195 0.000 1.336 124 C CA 3.848 62.629 59.018 -0.395 0.000 1.770 124 C CB -2.075 25.337 27.740 -0.547 0.000 1.929 124 C HN 0.284 8.353 8.230 -0.268 0.000 0.509 125 E N -0.408 119.708 120.200 -0.139 0.000 2.072 125 E HA -0.348 nan 4.350 nan 0.000 0.190 125 E C 2.126 178.689 176.600 -0.062 0.000 0.982 125 E CA 3.038 59.396 56.400 -0.069 0.000 0.803 125 E CB -0.398 29.273 29.700 -0.048 0.000 0.755 125 E HN -0.485 7.653 8.360 -0.148 0.133 0.453 126 E N -0.324 119.823 120.200 -0.087 0.000 2.038 126 E HA -0.325 nan 4.350 nan 0.000 0.195 126 E C 2.635 179.260 176.600 0.042 0.000 1.000 126 E CA 3.097 59.482 56.400 -0.025 0.000 0.803 126 E CB -0.227 29.420 29.700 -0.088 0.000 0.750 126 E HN -0.545 7.745 8.360 -0.117 0.000 0.448 127 E N -0.865 119.259 120.200 -0.127 0.000 2.097 127 E HA -0.311 nan 4.350 nan 0.000 0.196 127 E C 2.545 179.211 176.600 0.110 0.000 1.000 127 E CA 2.879 59.267 56.400 -0.019 0.000 0.804 127 E CB -0.175 29.428 29.700 -0.160 0.000 0.740 127 E HN -0.390 7.781 8.360 -0.315 0.000 0.454 128 D N -2.799 117.629 120.400 0.046 0.000 2.347 128 D HA -0.039 nan 4.640 nan 0.000 0.213 128 D C -0.356 175.883 176.300 -0.101 0.000 0.985 128 D CA 0.515 54.535 54.000 0.033 0.000 0.879 128 D CB -0.196 40.657 40.800 0.089 0.000 0.919 128 D HN -0.432 7.929 8.370 0.006 0.013 0.526 129 A N -0.651 122.061 122.820 -0.180 0.000 2.386 129 A HA -0.026 nan 4.320 nan 0.000 0.248 129 A C -0.518 176.712 177.584 -0.591 0.000 1.082 129 A CA -0.005 51.863 52.037 -0.281 0.000 0.789 129 A CB 1.014 19.904 19.000 -0.183 0.000 1.025 129 A HN -0.640 7.292 8.150 -0.101 0.157 0.490 130 A N 3.590 126.194 122.820 -0.360 0.000 2.462 130 A HA -0.008 nan 4.320 nan 0.000 0.243 130 A C -1.353 176.023 177.584 -0.347 0.000 1.076 130 A CA 0.694 52.537 52.037 -0.324 0.000 0.773 130 A CB 0.467 19.383 19.000 -0.141 0.000 1.010 130 A HN 0.483 8.499 8.150 -0.222 0.000 0.493 131 H N 0.000 119.062 119.070 -0.013 0.000 2.539 131 H HA 0.000 nan 4.556 nan 0.000 0.296 131 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 131 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 131 H HN 0.000 8.233 8.280 -0.079 0.000 0.496