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 2h8k_1_B DATA FIRST_RESID 18 DATA SEQUENCE FNIMEVDGVP TLILSKEWWE KVCNFQAKPD DLILATYPKS GTTWMHEILD DATA SEQUENCE MILNXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXQLIKTH DATA SEQUENCE LPSHLIPPSI WKENCKIVYV ARNPKDCLVS YYHFHRMASF MPDPQNLEEF DATA SEQUENCE YEKFMSGKVV GGSWFDHVKG WWAAKDMHRI LYLFYEDIKK DPKREIEKIL DATA SEQUENCE KFLEKDISEE ILNKIIYHTS FDVMKQNPMT NYTTLPTSIM DHSISPFMRK DATA SEQUENCE GMPGDWKNYF TVAQNEEFDK DYQKKMAGST LTFRT 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 18 F HA 0.000 nan 4.527 nan 0.000 0.279 18 F C 0.000 175.834 175.800 0.056 0.000 0.967 18 F CA 0.000 58.028 58.000 0.047 0.000 1.383 18 F CB 0.000 39.025 39.000 0.042 0.000 1.145 19 N N 0.832 119.705 118.700 0.287 0.000 2.519 19 N HA 0.695 5.437 4.740 0.003 0.000 0.286 19 N C -0.384 175.220 175.510 0.157 0.000 1.079 19 N CA 0.540 53.694 53.050 0.173 0.000 0.878 19 N CB 1.893 40.462 38.487 0.136 0.000 1.375 19 N HN 0.515 nan 8.380 nan 0.000 0.514 20 I N -0.666 119.980 120.570 0.128 0.000 3.971 20 I HA 1.011 5.183 4.170 0.003 0.000 0.253 20 I C -0.041 176.128 176.117 0.086 0.000 1.103 20 I CA -0.780 60.585 61.300 0.108 0.000 1.343 20 I CB 0.351 38.401 38.000 0.083 0.000 1.364 20 I HN 0.491 nan 8.210 nan 0.000 0.444 21 M N -0.082 119.544 119.600 0.043 0.000 2.520 21 M HA 0.882 5.364 4.480 0.003 0.000 0.280 21 M C -0.494 175.769 176.300 -0.061 0.000 1.232 21 M CA -0.174 55.127 55.300 0.002 0.000 0.892 21 M CB 0.279 32.896 32.600 0.028 0.000 1.728 21 M HN 2.483 nan 8.290 nan 0.000 0.475 22 E N 0.738 120.910 120.200 -0.046 0.000 2.227 22 E HA 0.887 5.239 4.350 0.003 0.000 0.282 22 E C -0.422 176.108 176.600 -0.117 0.000 1.015 22 E CA -0.049 56.322 56.400 -0.048 0.000 0.823 22 E CB 0.712 30.416 29.700 0.006 0.000 1.081 22 E HN 2.599 nan 8.360 nan 0.000 0.396 23 V N 0.313 120.107 119.914 -0.199 0.000 3.145 23 V HA 0.833 4.955 4.120 0.003 0.000 0.311 23 V C -0.689 175.301 176.094 -0.173 0.000 1.238 23 V CA -0.517 61.605 62.300 -0.296 0.000 1.066 23 V CB 2.550 34.035 31.823 -0.562 0.000 1.144 23 V HN 0.633 nan 8.190 nan 0.000 0.465 24 D N -0.311 119.993 120.400 -0.160 0.000 2.823 24 D HA 0.435 5.077 4.640 0.003 0.000 0.255 24 D C 0.748 177.024 176.300 -0.041 0.000 1.257 24 D CA 0.508 54.464 54.000 -0.073 0.000 0.803 24 D CB 0.854 41.627 40.800 -0.046 0.000 1.384 24 D HN 0.807 nan 8.370 nan 0.000 0.541 25 G N 0.655 109.434 108.800 -0.035 0.000 2.396 25 G HA2 0.359 4.321 3.960 0.003 0.000 0.214 25 G HA3 0.359 4.321 3.960 0.003 0.000 0.214 25 G C 0.811 175.719 174.900 0.013 0.000 1.166 25 G CA 1.176 46.274 45.100 -0.004 0.000 0.793 25 G HN 0.597 nan 8.290 nan 0.000 0.533 26 V N -0.188 119.732 119.914 0.009 0.000 2.851 26 V HA 0.602 4.724 4.120 0.003 0.000 0.307 26 V C -2.614 173.481 176.094 0.002 0.000 1.129 26 V CA -2.237 60.083 62.300 0.032 0.000 0.932 26 V CB 2.270 34.114 31.823 0.035 0.000 1.024 26 V HN -0.011 nan 8.190 nan 0.000 0.426 27 P HA 0.445 nan 4.420 nan 0.000 0.257 27 P C -0.067 177.209 177.300 -0.039 0.000 1.162 27 P CA 1.593 64.673 63.100 -0.034 0.000 0.762 27 P CB 0.173 31.837 31.700 -0.061 0.000 0.753 28 T N 1.942 116.462 114.554 -0.056 0.000 2.802 28 T HA 0.525 4.877 4.350 0.003 0.000 0.311 28 T C -0.673 173.983 174.700 -0.074 0.000 1.405 28 T CA -0.779 61.287 62.100 -0.057 0.000 1.016 28 T CB 0.762 69.598 68.868 -0.054 0.000 1.352 28 T HN 0.216 nan 8.240 nan 0.000 0.498 29 L N 2.118 123.310 121.223 -0.051 0.000 2.260 29 L HA 0.671 5.013 4.340 0.003 0.000 0.289 29 L C 0.528 177.369 176.870 -0.047 0.000 1.057 29 L CA -0.812 54.003 54.840 -0.043 0.000 0.811 29 L CB 0.577 42.631 42.059 -0.008 0.000 1.184 29 L HN 0.838 nan 8.230 nan 0.000 0.429 30 I N 2.801 123.318 120.570 -0.087 0.000 2.359 30 I HA 0.687 4.859 4.170 0.003 0.000 0.294 30 I C 0.559 176.707 176.117 0.052 0.000 0.987 30 I CA -0.853 60.422 61.300 -0.042 0.000 1.225 30 I CB 1.237 39.127 38.000 -0.182 0.000 1.366 30 I HN 0.548 nan 8.210 nan 0.000 0.466 31 L N 4.526 125.815 121.223 0.109 0.000 2.584 31 L HA 0.586 4.928 4.340 0.003 0.000 0.272 31 L C 1.735 178.739 176.870 0.225 0.000 1.195 31 L CA 0.573 55.499 54.840 0.143 0.000 0.920 31 L CB -1.418 40.718 42.059 0.128 0.000 1.173 31 L HN 1.880 nan 8.230 nan 0.000 0.489 32 S N 2.756 118.588 115.700 0.219 0.000 2.372 32 S HA -0.179 4.293 4.470 0.003 0.000 0.227 32 S C 2.350 177.162 174.600 0.353 0.000 1.044 32 S CA 3.279 61.660 58.200 0.301 0.000 1.050 32 S CB -0.550 62.779 63.200 0.215 0.000 0.901 32 S HN 1.618 nan 8.310 nan 0.000 0.447 33 K N -0.016 120.545 120.400 0.267 0.000 1.973 33 K HA 0.103 4.425 4.320 0.003 0.000 0.210 33 K C 2.376 179.154 176.600 0.298 0.000 1.045 33 K CA 2.334 58.797 56.287 0.294 0.000 0.937 33 K CB -1.945 30.681 32.500 0.210 0.000 0.721 33 K HN 0.838 nan 8.250 nan 0.000 0.438 34 E N 0.316 120.653 120.200 0.228 0.000 2.108 34 E HA -0.269 4.083 4.350 0.003 0.000 0.203 34 E C 1.943 178.675 176.600 0.221 0.000 1.022 34 E CA 1.967 58.478 56.400 0.185 0.000 0.823 34 E CB -1.346 28.455 29.700 0.168 0.000 0.744 34 E HN 0.777 nan 8.360 nan 0.000 0.456 35 W N -0.912 120.451 121.300 0.105 0.000 2.363 35 W HA -0.145 4.517 4.660 0.003 0.000 0.296 35 W C 2.182 178.776 176.519 0.125 0.000 1.212 35 W CA 1.425 58.827 57.345 0.096 0.000 1.260 35 W CB -0.373 29.147 29.460 0.100 0.000 1.131 35 W HN 0.512 nan 8.180 nan 0.000 0.530 36 W N 2.427 123.621 121.300 -0.176 0.000 2.436 36 W HA -0.111 4.551 4.660 0.004 0.000 0.284 36 W C 2.671 179.047 176.519 -0.238 0.000 1.225 36 W CA 3.474 60.642 57.345 -0.295 0.000 1.271 36 W CB -0.778 28.612 29.460 -0.117 0.000 1.114 36 W HN 0.035 nan 8.180 nan 0.000 0.559 37 E N 1.073 121.101 120.200 -0.286 0.000 2.085 37 E HA -0.248 4.104 4.350 0.003 0.000 0.194 37 E C 1.747 178.096 176.600 -0.419 0.000 0.994 37 E CA 2.094 58.231 56.400 -0.438 0.000 0.801 37 E CB -0.878 28.728 29.700 -0.157 0.000 0.743 37 E HN 0.545 nan 8.360 nan 0.000 0.453 38 K N -0.664 119.545 120.400 -0.319 0.000 2.097 38 K HA 0.064 4.386 4.320 0.003 0.000 0.205 38 K C 2.436 178.806 176.600 -0.383 0.000 1.050 38 K CA 1.315 57.433 56.287 -0.281 0.000 0.938 38 K CB -0.217 32.180 32.500 -0.171 0.000 0.718 38 K HN 0.407 nan 8.250 nan 0.000 0.442 39 V N 0.779 120.337 119.914 -0.594 0.000 3.235 39 V HA -0.093 4.029 4.120 0.003 0.000 0.259 39 V C 2.575 178.432 176.094 -0.396 0.000 1.133 39 V CA 1.750 63.743 62.300 -0.513 0.000 1.128 39 V CB -1.554 29.827 31.823 -0.736 0.000 0.757 39 V HN 0.540 nan 8.190 nan 0.000 0.469 40 C N 1.307 120.223 119.300 -0.640 0.000 2.320 40 C HA -0.291 4.172 4.460 0.003 0.000 0.266 40 C C 2.176 176.983 174.990 -0.305 0.000 1.119 40 C CA 2.712 61.305 59.018 -0.708 0.000 1.813 40 C CB -1.739 25.463 27.740 -0.897 0.000 2.057 40 C HN 0.937 nan 8.230 nan 0.000 0.433 41 N N -0.734 117.834 118.700 -0.219 0.000 2.635 41 N HA 0.495 5.237 4.740 0.003 0.000 0.307 41 N C -0.103 175.369 175.510 -0.063 0.000 1.433 41 N CA 0.036 53.017 53.050 -0.116 0.000 0.973 41 N CB -0.311 38.101 38.487 -0.124 0.000 1.304 41 N HN 0.823 nan 8.380 nan 0.000 0.507 42 F N 1.620 121.463 119.950 -0.178 0.000 2.538 42 F HA 0.444 4.973 4.527 0.004 0.000 0.371 42 F C 0.619 176.355 175.800 -0.108 0.000 1.087 42 F CA -0.173 57.740 58.000 -0.145 0.000 1.250 42 F CB 0.516 39.420 39.000 -0.160 0.000 1.110 42 F HN 0.491 nan 8.300 nan 0.000 0.570 43 Q N 4.661 123.918 119.800 -0.904 0.000 2.241 43 Q HA 0.744 5.086 4.340 0.003 0.000 0.254 43 Q C -1.082 174.318 176.000 -1.000 0.000 0.917 43 Q CA -0.530 54.856 55.803 -0.694 0.000 0.919 43 Q CB 1.395 29.886 28.738 -0.412 0.000 1.237 43 Q HN 1.277 nan 8.270 nan 0.000 0.434 44 A N 1.531 124.088 122.820 -0.438 0.000 2.310 44 A HA 0.739 5.061 4.320 0.003 0.000 0.304 44 A C 0.321 177.852 177.584 -0.088 0.000 1.231 44 A CA -0.090 51.837 52.037 -0.184 0.000 0.799 44 A CB 0.148 19.211 19.000 0.106 0.000 1.162 44 A HN 1.360 nan 8.150 nan 0.000 0.486 45 K N 3.751 124.106 120.400 -0.074 0.000 2.412 45 K HA 0.452 4.774 4.320 0.003 0.000 0.281 45 K C -1.922 174.676 176.600 -0.004 0.000 1.027 45 K CA -0.918 55.346 56.287 -0.039 0.000 0.989 45 K CB -0.702 31.778 32.500 -0.034 0.000 0.935 45 K HN 0.535 nan 8.250 nan 0.000 0.475 46 P HA -0.231 nan 4.420 nan 0.000 0.215 46 P C 1.439 178.738 177.300 -0.001 0.000 1.163 46 P CA 2.055 65.158 63.100 0.005 0.000 0.894 46 P CB -0.151 31.549 31.700 -0.000 0.000 0.791 47 D N -0.921 119.473 120.400 -0.009 0.000 2.315 47 D HA -0.095 4.547 4.640 0.003 0.000 0.211 47 D C 0.858 177.153 176.300 -0.008 0.000 0.977 47 D CA 1.327 55.316 54.000 -0.017 0.000 0.894 47 D CB -1.736 39.054 40.800 -0.016 0.000 0.910 47 D HN 0.461 nan 8.370 nan 0.000 0.490 48 D N -0.928 119.480 120.400 0.015 0.000 2.443 48 D HA 0.477 5.119 4.640 0.003 0.000 0.239 48 D C 0.080 176.396 176.300 0.027 0.000 1.136 48 D CA 0.000 54.023 54.000 0.039 0.000 0.879 48 D CB 0.745 41.599 40.800 0.090 0.000 1.195 48 D HN 0.517 nan 8.370 nan 0.000 0.443 49 L N 2.087 123.325 121.223 0.024 0.000 2.324 49 L HA 0.593 4.935 4.340 0.003 0.000 0.274 49 L C 0.284 177.171 176.870 0.028 0.000 1.012 49 L CA -0.466 54.384 54.840 0.018 0.000 0.859 49 L CB 0.800 42.856 42.059 -0.004 0.000 1.224 49 L HN 0.737 nan 8.230 nan 0.000 0.429 50 I N 3.544 124.136 120.570 0.037 0.000 2.474 50 I HA 0.532 4.704 4.170 0.003 0.000 0.287 50 I C -0.725 175.405 176.117 0.022 0.000 1.048 50 I CA -0.319 60.990 61.300 0.016 0.000 1.383 50 I CB 1.091 39.090 38.000 -0.001 0.000 1.412 50 I HN 0.697 nan 8.210 nan 0.000 0.531 51 L N 6.038 127.258 121.223 -0.005 0.000 2.372 51 L HA 0.920 5.262 4.340 0.003 0.000 0.274 51 L C 0.043 176.876 176.870 -0.061 0.000 0.988 51 L CA -0.572 54.251 54.840 -0.028 0.000 0.833 51 L CB 1.190 43.241 42.059 -0.013 0.000 1.236 51 L HN 1.200 nan 8.230 nan 0.000 0.410 52 A N 3.055 125.801 122.820 -0.123 0.000 2.374 52 A HA 0.988 5.310 4.320 0.003 0.000 0.317 52 A C -0.568 176.890 177.584 -0.209 0.000 1.094 52 A CA 0.131 52.088 52.037 -0.133 0.000 0.765 52 A CB 1.525 20.278 19.000 -0.412 0.000 1.268 52 A HN 0.902 nan 8.150 nan 0.000 0.438 53 T N -1.622 112.929 114.554 -0.005 0.000 2.886 53 T HA 0.466 4.818 4.350 0.003 0.000 0.330 53 T C -0.938 173.784 174.700 0.037 0.000 1.488 53 T CA -0.532 61.480 62.100 -0.147 0.000 1.054 53 T CB 0.345 69.150 68.868 -0.105 0.000 1.348 53 T HN 0.788 nan 8.240 nan 0.000 0.489 54 Y N 3.468 123.603 120.300 -0.274 0.000 2.457 54 Y HA 0.400 4.952 4.550 0.003 0.000 0.341 54 Y C -2.004 173.545 175.900 -0.585 0.000 1.240 54 Y CA -1.260 56.489 58.100 -0.585 0.000 1.437 54 Y CB 0.709 38.937 38.460 -0.386 0.000 1.328 54 Y HN 0.482 nan 8.280 nan 0.000 0.588 55 P HA -0.115 nan 4.420 nan 0.000 0.268 55 P C -0.841 176.122 177.300 -0.561 0.000 1.208 55 P CA 0.195 62.650 63.100 -1.075 0.000 0.777 55 P CB 0.439 31.444 31.700 -1.159 0.000 0.875 56 K N -0.876 119.283 120.400 -0.401 0.000 3.077 56 K HA -0.157 4.165 4.320 0.003 0.000 0.264 56 K C 0.458 177.034 176.600 -0.040 0.000 1.008 56 K CA 0.782 56.963 56.287 -0.176 0.000 0.740 56 K CB -2.621 29.793 32.500 -0.143 0.000 1.273 56 K HN 0.561 nan 8.250 nan 0.000 0.477 57 S N -1.301 114.406 115.700 0.011 0.000 2.846 57 S HA 0.416 4.888 4.470 0.003 0.000 0.249 57 S C 0.885 175.635 174.600 0.250 0.000 1.028 57 S CA 0.810 59.064 58.200 0.090 0.000 1.043 57 S CB 0.528 63.786 63.200 0.097 0.000 0.990 57 S HN 0.841 nan 8.310 nan 0.000 0.564 58 G N 0.517 109.531 108.800 0.357 0.000 2.159 58 G HA2 -0.215 3.747 3.960 0.003 0.000 0.170 58 G HA3 -0.215 3.747 3.960 0.003 0.000 0.170 58 G C 0.670 175.762 174.900 0.320 0.000 1.007 58 G CA 0.356 45.782 45.100 0.543 0.000 0.672 58 G HN 0.459 nan 8.290 nan 0.000 0.507 59 T N 0.268 114.958 114.554 0.227 0.000 2.569 59 T HA -0.160 4.192 4.350 0.003 0.000 0.263 59 T C 2.301 177.146 174.700 0.241 0.000 1.074 59 T CA 2.323 64.541 62.100 0.197 0.000 1.176 59 T CB -0.666 68.352 68.868 0.250 0.000 0.863 59 T HN 0.370 nan 8.240 nan 0.000 0.410 60 T N 0.085 114.799 114.554 0.266 0.000 2.849 60 T HA -0.135 4.217 4.350 0.003 0.000 0.270 60 T C 1.512 176.418 174.700 0.343 0.000 1.066 60 T CA 1.359 63.620 62.100 0.269 0.000 1.130 60 T CB -0.396 68.656 68.868 0.306 0.000 0.864 60 T HN 0.505 nan 8.240 nan 0.000 0.481 61 W N 1.015 122.399 121.300 0.139 0.000 2.408 61 W HA 0.064 4.726 4.660 0.003 0.000 0.311 61 W C 2.000 178.566 176.519 0.078 0.000 1.190 61 W CA 0.909 58.313 57.345 0.099 0.000 1.321 61 W CB -1.074 28.431 29.460 0.075 0.000 1.143 61 W HN 0.221 nan 8.180 nan 0.000 0.501 62 M N 0.191 119.844 119.600 0.088 0.000 2.159 62 M HA -0.138 4.344 4.480 0.003 0.000 0.263 62 M C 2.249 178.543 176.300 -0.009 0.000 1.063 62 M CA 2.510 57.737 55.300 -0.121 0.000 1.110 62 M CB -1.489 31.034 32.600 -0.129 0.000 1.374 62 M HN 0.268 nan 8.290 nan 0.000 0.411 63 H N -0.476 118.602 119.070 0.013 0.000 2.251 63 H HA -0.169 4.389 4.556 0.003 0.000 0.294 63 H C 1.964 177.304 175.328 0.021 0.000 1.078 63 H CA 2.980 59.039 56.048 0.017 0.000 1.246 63 H CB -0.493 29.296 29.762 0.044 0.000 1.358 63 H HN 0.394 nan 8.280 nan 0.000 0.488 64 E N -0.004 120.312 120.200 0.193 0.000 2.267 64 E HA -0.121 4.231 4.350 0.003 0.000 0.197 64 E C 2.342 178.949 176.600 0.012 0.000 0.998 64 E CA 1.118 57.589 56.400 0.119 0.000 0.830 64 E CB -0.504 29.326 29.700 0.215 0.000 0.751 64 E HN 0.655 nan 8.360 nan 0.000 0.491 65 I N -0.199 120.367 120.570 -0.007 0.000 2.202 65 I HA -0.210 3.962 4.170 0.003 0.000 0.242 65 I C 2.587 178.653 176.117 -0.086 0.000 1.091 65 I CA 1.184 62.452 61.300 -0.053 0.000 1.368 65 I CB -0.312 37.603 38.000 -0.142 0.000 1.058 65 I HN 0.264 nan 8.210 nan 0.000 0.410 66 L N 0.243 121.390 121.223 -0.127 0.000 1.976 66 L HA -0.254 4.088 4.340 0.003 0.000 0.209 66 L C 2.418 179.194 176.870 -0.157 0.000 1.071 66 L CA 1.551 56.310 54.840 -0.134 0.000 0.746 66 L CB -0.854 41.114 42.059 -0.151 0.000 0.890 66 L HN 0.260 nan 8.230 nan 0.000 0.432 67 D N -0.153 120.091 120.400 -0.261 0.000 2.191 67 D HA -0.242 4.400 4.640 0.003 0.000 0.195 67 D C 2.235 178.464 176.300 -0.119 0.000 1.003 67 D CA 1.532 55.400 54.000 -0.220 0.000 0.867 67 D CB 0.061 40.699 40.800 -0.269 0.000 0.926 67 D HN 0.101 nan 8.370 nan 0.000 0.450 68 M N -0.283 119.258 119.600 -0.099 0.000 2.064 68 M HA -0.112 4.370 4.480 0.003 0.000 0.260 68 M C 2.639 178.900 176.300 -0.065 0.000 1.073 68 M CA 0.888 56.142 55.300 -0.077 0.000 1.124 68 M CB -0.900 31.667 32.600 -0.056 0.000 1.326 68 M HN 0.109 nan 8.290 nan 0.000 0.410 69 I N 0.393 120.928 120.570 -0.058 0.000 2.248 69 I HA -0.347 3.825 4.170 0.003 0.000 0.248 69 I C 2.276 178.367 176.117 -0.044 0.000 1.107 69 I CA 1.270 62.544 61.300 -0.043 0.000 1.373 69 I CB -0.286 37.692 38.000 -0.037 0.000 1.055 69 I HN 0.233 nan 8.210 nan 0.000 0.418 70 L N 0.097 121.286 121.223 -0.056 0.000 2.013 70 L HA -0.057 4.285 4.340 0.003 0.000 0.204 70 L C 1.754 178.598 176.870 -0.044 0.000 1.081 70 L CA 1.158 55.969 54.840 -0.049 0.000 0.751 70 L CB -1.330 40.695 42.059 -0.056 0.000 0.901 70 L HN 0.357 nan 8.230 nan 0.000 0.440 113 L N 0.870 122.108 121.223 0.024 0.000 2.298 113 L HA 1.012 5.354 4.340 0.003 0.000 0.284 113 L C 0.671 177.570 176.870 0.047 0.000 1.013 113 L CA -0.353 54.501 54.840 0.023 0.000 0.824 113 L CB 0.451 42.504 42.059 -0.009 0.000 1.221 113 L HN 2.060 nan 8.230 nan 0.000 0.418 114 I N 1.777 122.364 120.570 0.029 0.000 2.301 114 I HA 0.794 4.966 4.170 0.003 0.000 0.292 114 I C 0.498 176.610 176.117 -0.010 0.000 1.046 114 I CA -0.543 60.757 61.300 0.000 0.000 1.282 114 I CB 0.230 38.194 38.000 -0.060 0.000 1.409 114 I HN 1.111 nan 8.210 nan 0.000 0.484 115 K N 3.262 123.658 120.400 -0.007 0.000 2.227 115 K HA 0.778 5.100 4.320 0.003 0.000 0.280 115 K C 0.025 176.564 176.600 -0.102 0.000 1.041 115 K CA 0.019 56.276 56.287 -0.051 0.000 0.905 115 K CB 1.157 33.621 32.500 -0.059 0.000 1.068 115 K HN 1.554 nan 8.250 nan 0.000 0.470 116 T N 0.820 115.308 114.554 -0.110 0.000 2.971 116 T HA 0.393 4.745 4.350 0.003 0.000 0.304 116 T C -0.465 174.245 174.700 0.017 0.000 1.038 116 T CA -0.422 61.659 62.100 -0.031 0.000 1.007 116 T CB 0.661 69.575 68.868 0.076 0.000 1.055 116 T HN 0.687 nan 8.240 nan 0.000 0.451 117 H N 3.490 122.640 119.070 0.133 0.000 2.524 117 H HA 0.357 4.916 4.556 0.004 0.000 0.299 117 H C -0.175 175.373 175.328 0.366 0.000 1.074 117 H CA -0.692 55.441 56.048 0.141 0.000 1.115 117 H CB 0.251 29.984 29.762 -0.048 0.000 1.522 117 H HN 0.150 nan 8.280 nan 0.000 0.543 118 L N 2.636 124.180 121.223 0.536 0.000 2.395 118 L HA 0.220 4.562 4.340 0.003 0.000 0.269 118 L C -1.931 175.310 176.870 0.618 0.000 1.133 118 L CA -2.491 52.666 54.840 0.529 0.000 0.812 118 L CB 0.179 42.474 42.059 0.394 0.000 1.125 118 L HN 0.075 nan 8.230 nan 0.000 0.452 119 P HA 0.090 nan 4.420 nan 0.000 0.275 119 P C 0.497 177.666 177.300 -0.218 0.000 1.228 119 P CA -0.301 62.775 63.100 -0.040 0.000 0.786 119 P CB 0.692 32.469 31.700 0.129 0.000 0.927 120 S N 1.779 116.811 115.700 -1.114 0.000 2.392 120 S HA -0.258 4.214 4.470 0.003 0.000 0.232 120 S C 1.498 175.949 174.600 -0.248 0.000 1.041 120 S CA 1.631 59.100 58.200 -1.219 0.000 1.026 120 S CB -1.553 60.815 63.200 -1.388 0.000 0.845 120 S HN 0.721 nan 8.310 nan 0.000 0.465 121 H N 1.056 119.932 119.070 -0.323 0.000 2.566 121 H HA 0.395 4.954 4.556 0.003 0.000 0.280 121 H C 0.954 176.203 175.328 -0.132 0.000 1.042 121 H CA -0.173 55.775 56.048 -0.167 0.000 1.168 121 H CB -0.570 29.078 29.762 -0.190 0.000 1.340 121 H HN 0.499 nan 8.280 nan 0.000 0.597 122 L N 0.699 121.786 121.223 -0.226 0.000 3.217 122 L HA 0.334 4.676 4.340 0.003 0.000 0.288 122 L C 1.012 177.920 176.870 0.063 0.000 1.202 122 L CA -0.005 54.695 54.840 -0.235 0.000 1.027 122 L CB 0.600 42.408 42.059 -0.419 0.000 1.427 122 L HN 0.152 nan 8.230 nan 0.000 0.600 123 I N 1.544 122.138 120.570 0.039 0.000 2.598 123 I HA 0.283 4.455 4.170 0.003 0.000 0.284 123 I C -1.845 174.204 176.117 -0.114 0.000 1.140 123 I CA -1.725 59.522 61.300 -0.088 0.000 1.420 123 I CB -0.775 37.015 38.000 -0.349 0.000 1.387 123 I HN -0.130 nan 8.210 nan 0.000 0.553 124 P HA 0.150 nan 4.420 nan 0.000 0.261 124 P C -2.041 175.192 177.300 -0.112 0.000 1.203 124 P CA -1.170 61.913 63.100 -0.028 0.000 0.767 124 P CB 0.224 31.943 31.700 0.033 0.000 0.785 125 P HA -0.246 nan 4.420 nan 0.000 0.218 125 P C 1.783 179.128 177.300 0.074 0.000 1.147 125 P CA 1.465 64.653 63.100 0.147 0.000 0.827 125 P CB -0.154 31.659 31.700 0.189 0.000 0.778 126 S N -0.342 115.374 115.700 0.027 0.000 2.372 126 S HA -0.218 4.254 4.470 0.003 0.000 0.227 126 S C 1.928 176.537 174.600 0.016 0.000 1.044 126 S CA 1.573 59.785 58.200 0.020 0.000 1.050 126 S CB -0.994 62.208 63.200 0.004 0.000 0.901 126 S HN 0.051 nan 8.310 nan 0.000 0.447 127 I N -0.349 120.184 120.570 -0.062 0.000 2.179 127 I HA -0.201 3.972 4.170 0.003 0.000 0.242 127 I C 2.361 178.443 176.117 -0.058 0.000 1.088 127 I CA 1.666 62.887 61.300 -0.132 0.000 1.357 127 I CB -0.586 37.197 38.000 -0.361 0.000 1.051 127 I HN 0.451 nan 8.210 nan 0.000 0.409 128 W N 1.212 122.512 121.300 0.001 0.000 2.329 128 W HA -0.306 4.356 4.660 0.003 0.000 0.324 128 W C 3.077 179.641 176.519 0.076 0.000 1.222 128 W CA 1.229 58.560 57.345 -0.024 0.000 1.270 128 W CB -0.873 28.548 29.460 -0.065 0.000 1.167 128 W HN -0.006 nan 8.180 nan 0.000 0.467 129 K N 0.944 121.525 120.400 0.303 0.000 2.032 129 K HA -0.269 4.053 4.320 0.003 0.000 0.218 129 K C 1.515 178.200 176.600 0.142 0.000 1.054 129 K CA 2.526 58.924 56.287 0.186 0.000 0.941 129 K CB -1.986 30.586 32.500 0.120 0.000 0.720 129 K HN 0.428 nan 8.250 nan 0.000 0.449 130 E N 0.400 120.665 120.200 0.107 0.000 2.321 130 E HA 0.299 4.651 4.350 0.003 0.000 0.189 130 E C 0.862 177.523 176.600 0.102 0.000 1.125 130 E CA 0.978 57.424 56.400 0.077 0.000 1.005 130 E CB -2.107 27.616 29.700 0.037 0.000 1.140 130 E HN 1.425 nan 8.360 nan 0.000 0.457 131 N N -0.600 118.199 118.700 0.164 0.000 2.759 131 N HA -0.155 4.588 4.740 0.003 0.000 0.277 131 N C 0.579 176.181 175.510 0.153 0.000 0.982 131 N CA 0.837 54.009 53.050 0.203 0.000 0.833 131 N CB -2.555 36.036 38.487 0.172 0.000 0.927 131 N HN 0.705 nan 8.380 nan 0.000 0.573 132 C N -0.471 118.910 119.300 0.135 0.000 2.657 132 C HA 0.727 5.189 4.460 0.003 0.000 0.404 132 C C 1.573 176.644 174.990 0.135 0.000 1.291 132 C CA -0.379 58.695 59.018 0.092 0.000 2.218 132 C CB 0.198 27.975 27.740 0.062 0.000 2.687 132 C HN 1.107 nan 8.230 nan 0.000 0.634 133 K N 2.168 122.608 120.400 0.066 0.000 2.349 133 K HA 0.533 4.855 4.320 0.003 0.000 0.288 133 K C -0.688 176.053 176.600 0.235 0.000 1.058 133 K CA 0.203 56.552 56.287 0.103 0.000 0.953 133 K CB -0.136 32.201 32.500 -0.271 0.000 0.997 133 K HN 0.687 nan 8.250 nan 0.000 0.477 134 I N 3.128 123.939 120.570 0.401 0.000 2.382 134 I HA 0.202 4.374 4.170 0.003 0.000 0.285 134 I C -0.541 175.727 176.117 0.251 0.000 1.007 134 I CA -1.277 60.185 61.300 0.270 0.000 1.142 134 I CB 1.955 40.117 38.000 0.269 0.000 1.289 134 I HN 0.306 nan 8.210 nan 0.000 0.453 135 V N 6.856 126.871 119.914 0.168 0.000 2.498 135 V HA 0.210 4.332 4.120 0.003 0.000 0.279 135 V C -0.679 175.388 176.094 -0.045 0.000 1.048 135 V CA -0.408 61.929 62.300 0.061 0.000 0.967 135 V CB 1.158 33.005 31.823 0.040 0.000 0.988 135 V HN 0.463 nan 8.190 nan 0.000 0.473 136 Y N 4.365 124.493 120.300 -0.286 0.000 2.409 136 Y HA 0.716 5.268 4.550 0.003 0.000 0.343 136 Y C -0.635 174.944 175.900 -0.535 0.000 0.973 136 Y CA -0.865 56.938 58.100 -0.494 0.000 1.064 136 Y CB 2.061 40.128 38.460 -0.655 0.000 1.207 136 Y HN 0.372 nan 8.280 nan 0.000 0.452 137 V N 5.628 124.729 119.914 -1.356 0.000 2.483 137 V HA 0.817 4.939 4.120 0.003 0.000 0.297 137 V C -0.442 175.083 176.094 -0.948 0.000 1.027 137 V CA -0.632 61.128 62.300 -0.900 0.000 0.855 137 V CB 1.174 32.744 31.823 -0.422 0.000 0.995 137 V HN 0.960 nan 8.190 nan 0.000 0.424 138 A N 5.272 127.732 122.820 -0.600 0.000 2.320 138 A HA 0.957 5.279 4.320 0.003 0.000 0.334 138 A C -0.323 177.421 177.584 0.267 0.000 1.147 138 A CA -0.759 51.220 52.037 -0.097 0.000 0.820 138 A CB 1.464 20.561 19.000 0.160 0.000 1.218 138 A HN 0.785 nan 8.150 nan 0.000 0.482 139 R N 0.813 121.552 120.500 0.398 0.000 2.621 139 R HA 0.282 4.624 4.340 0.003 0.000 0.284 139 R C -0.743 175.658 176.300 0.169 0.000 0.998 139 R CA -0.625 55.674 56.100 0.331 0.000 0.895 139 R CB 1.186 31.530 30.300 0.073 0.000 1.195 139 R HN 1.027 nan 8.270 nan 0.000 0.450 140 N N 4.797 123.512 118.700 0.025 0.000 2.353 140 N HA -0.032 4.711 4.740 0.003 0.000 0.248 140 N C -1.872 173.226 175.510 -0.688 0.000 1.240 140 N CA -0.660 52.120 53.050 -0.450 0.000 0.862 140 N CB 0.602 38.971 38.487 -0.198 0.000 1.086 140 N HN 0.279 nan 8.380 nan 0.000 0.453 141 P HA -0.170 nan 4.420 nan 0.000 0.215 141 P C 0.588 177.293 177.300 -0.991 0.000 1.157 141 P CA 1.630 63.826 63.100 -1.507 0.000 0.863 141 P CB 0.140 30.764 31.700 -1.795 0.000 0.787 142 K N -0.136 119.753 120.400 -0.853 0.000 2.000 142 K HA -0.192 4.130 4.320 0.003 0.000 0.218 142 K C 2.071 178.342 176.600 -0.548 0.000 1.053 142 K CA 1.938 57.748 56.287 -0.794 0.000 0.946 142 K CB -0.783 30.917 32.500 -1.334 0.000 0.723 142 K HN 0.076 nan 8.250 nan 0.000 0.446 143 D N 0.531 120.663 120.400 -0.446 0.000 2.106 143 D HA -0.196 4.446 4.640 0.003 0.000 0.191 143 D C 2.099 178.246 176.300 -0.256 0.000 0.997 143 D CA 1.166 55.063 54.000 -0.172 0.000 0.834 143 D CB -0.551 40.197 40.800 -0.087 0.000 0.956 143 D HN 0.277 nan 8.370 nan 0.000 0.448 144 C N 0.849 119.941 119.300 -0.347 0.000 2.401 144 C HA -0.137 4.325 4.460 0.003 0.000 0.276 144 C C 2.806 177.702 174.990 -0.157 0.000 1.233 144 C CA 0.614 59.490 59.018 -0.237 0.000 1.753 144 C CB -1.374 26.192 27.740 -0.291 0.000 2.029 144 C HN 0.362 nan 8.230 nan 0.000 0.478 145 L N 0.451 121.368 121.223 -0.511 0.000 1.976 145 L HA -0.097 4.245 4.340 0.003 0.000 0.209 145 L C 2.664 179.451 176.870 -0.138 0.000 1.071 145 L CA 2.273 56.732 54.840 -0.635 0.000 0.746 145 L CB -0.521 40.882 42.059 -1.094 0.000 0.890 145 L HN 0.289 nan 8.230 nan 0.000 0.432 146 V N -0.819 118.954 119.914 -0.234 0.000 2.332 146 V HA -0.320 3.802 4.120 0.003 0.000 0.248 146 V C 2.740 178.633 176.094 -0.334 0.000 1.055 146 V CA 2.006 64.114 62.300 -0.320 0.000 1.038 146 V CB -0.545 31.079 31.823 -0.332 0.000 0.651 146 V HN 0.574 nan 8.190 nan 0.000 0.450 147 S N -1.449 114.153 115.700 -0.162 0.000 2.356 147 S HA -0.226 4.246 4.470 0.003 0.000 0.223 147 S C 2.009 176.715 174.600 0.176 0.000 1.032 147 S CA 1.614 59.788 58.200 -0.042 0.000 1.005 147 S CB -0.402 62.789 63.200 -0.014 0.000 0.867 147 S HN 0.641 nan 8.310 nan 0.000 0.449 148 Y N 0.803 121.162 120.300 0.098 0.000 2.352 148 Y HA -0.059 4.494 4.550 0.004 0.000 0.292 148 Y C 1.966 178.013 175.900 0.245 0.000 1.136 148 Y CA 0.988 59.268 58.100 0.300 0.000 1.227 148 Y CB -0.958 37.822 38.460 0.533 0.000 0.991 148 Y HN 0.523 nan 8.280 nan 0.000 0.545 149 Y N -0.053 120.084 120.300 -0.272 0.000 2.109 149 Y HA -0.245 4.307 4.550 0.003 0.000 0.285 149 Y C 2.440 178.172 175.900 -0.279 0.000 1.131 149 Y CA 2.388 59.914 58.100 -0.958 0.000 1.121 149 Y CB -0.898 37.026 38.460 -0.895 0.000 0.987 149 Y HN 0.077 nan 8.280 nan 0.000 0.495 150 H N -0.843 118.100 119.070 -0.211 0.000 2.518 150 H HA -0.145 4.413 4.556 0.003 0.000 0.292 150 H C 1.768 177.012 175.328 -0.139 0.000 1.068 150 H CA 1.279 57.199 56.048 -0.213 0.000 1.275 150 H CB -0.842 28.888 29.762 -0.053 0.000 1.375 150 H HN 0.513 nan 8.280 nan 0.000 0.563 151 F N 0.459 120.389 119.950 -0.033 0.000 2.118 151 F HA -0.104 4.425 4.527 0.003 0.000 0.293 151 F C 2.195 177.921 175.800 -0.123 0.000 1.102 151 F CA 1.282 59.267 58.000 -0.024 0.000 1.247 151 F CB -0.235 38.827 39.000 0.102 0.000 1.017 151 F HN 0.120 nan 8.300 nan 0.000 0.475 152 H N 0.025 118.960 119.070 -0.224 0.000 2.390 152 H HA -0.096 4.462 4.556 0.004 0.000 0.298 152 H C 2.290 177.385 175.328 -0.388 0.000 1.106 152 H CA 2.103 57.965 56.048 -0.311 0.000 1.297 152 H CB -0.746 28.843 29.762 -0.288 0.000 1.375 152 H HN 0.209 nan 8.280 nan 0.000 0.509 153 R N 0.951 121.243 120.500 -0.347 0.000 2.343 153 R HA 0.152 4.495 4.340 0.003 0.000 0.202 153 R C 1.457 177.581 176.300 -0.292 0.000 1.023 153 R CA 1.377 57.259 56.100 -0.363 0.000 1.084 153 R CB -1.079 28.909 30.300 -0.521 0.000 0.956 153 R HN 0.720 nan 8.270 nan 0.000 0.478 154 M N -4.352 115.042 119.600 -0.344 0.000 1.957 154 M HA 0.515 4.998 4.480 0.003 0.000 0.281 154 M C 0.848 176.896 176.300 -0.420 0.000 1.076 154 M CA 0.216 55.310 55.300 -0.344 0.000 1.083 154 M CB 0.336 32.746 32.600 -0.316 0.000 1.933 154 M HN 0.016 nan 8.290 nan 0.000 0.667 155 A N 1.655 124.115 122.820 -0.600 0.000 2.310 155 A HA 0.793 5.115 4.320 0.003 0.000 0.300 155 A C 1.396 178.763 177.584 -0.363 0.000 1.269 155 A CA 0.277 51.958 52.037 -0.593 0.000 0.909 155 A CB -0.259 18.145 19.000 -0.995 0.000 1.144 155 A HN 0.705 nan 8.150 nan 0.000 0.540 156 S N 2.294 117.843 115.700 -0.252 0.000 2.399 156 S HA 0.023 4.495 4.470 0.003 0.000 0.231 156 S C 1.959 176.478 174.600 -0.135 0.000 1.022 156 S CA 2.119 60.220 58.200 -0.164 0.000 0.983 156 S CB -0.975 62.151 63.200 -0.124 0.000 0.803 156 S HN 1.705 nan 8.310 nan 0.000 0.480 157 F N 1.153 121.017 119.950 -0.142 0.000 2.236 157 F HA 0.162 4.691 4.527 0.003 0.000 0.302 157 F C 1.328 177.070 175.800 -0.098 0.000 1.073 157 F CA 0.938 58.878 58.000 -0.100 0.000 1.336 157 F CB -0.867 38.082 39.000 -0.086 0.000 1.040 157 F HN 0.279 nan 8.300 nan 0.000 0.507 158 M N 0.819 120.324 119.600 -0.158 0.000 2.291 158 M HA 0.360 4.842 4.480 0.003 0.000 0.324 158 M C -2.261 173.989 176.300 -0.082 0.000 1.148 158 M CA -2.776 52.420 55.300 -0.174 0.000 1.104 158 M CB 0.531 32.911 32.600 -0.366 0.000 1.483 158 M HN 0.001 nan 8.290 nan 0.000 0.467 159 P HA 0.165 nan 4.420 nan 0.000 0.274 159 P C -0.974 176.385 177.300 0.099 0.000 1.256 159 P CA -0.338 62.806 63.100 0.073 0.000 0.795 159 P CB 0.392 32.171 31.700 0.132 0.000 1.038 160 D N 0.540 120.986 120.400 0.077 0.000 2.348 160 D HA 0.105 4.747 4.640 0.003 0.000 0.253 160 D C -1.040 175.323 176.300 0.104 0.000 1.161 160 D CA -1.586 52.446 54.000 0.053 0.000 0.876 160 D CB 0.449 41.268 40.800 0.031 0.000 1.160 160 D HN 0.185 nan 8.370 nan 0.000 0.459 161 P HA -0.028 nan 4.420 nan 0.000 0.229 161 P C 0.788 178.209 177.300 0.202 0.000 1.160 161 P CA 1.376 64.544 63.100 0.114 0.000 0.777 161 P CB -0.044 31.463 31.700 -0.320 0.000 0.814 162 Q N -1.467 118.402 119.800 0.115 0.000 1.437 162 Q HA -0.334 4.008 4.340 0.003 0.000 0.341 162 Q C 0.814 176.926 176.000 0.187 0.000 0.937 162 Q CA 1.912 57.790 55.803 0.126 0.000 0.776 162 Q CB -3.098 25.715 28.738 0.124 0.000 3.953 162 Q HN 0.667 nan 8.270 nan 0.000 0.583 163 N N -0.714 118.092 118.700 0.177 0.000 2.326 163 N HA 0.780 5.522 4.740 0.003 0.000 0.239 163 N C 1.765 177.415 175.510 0.233 0.000 1.301 163 N CA 2.012 55.163 53.050 0.168 0.000 0.909 163 N CB 0.006 38.554 38.487 0.103 0.000 1.156 163 N HN 2.228 nan 8.380 nan 0.000 0.462 164 L N -1.157 120.097 121.223 0.051 0.000 2.341 164 L HA 0.180 4.522 4.340 0.003 0.000 0.214 164 L C 2.250 179.108 176.870 -0.020 0.000 1.115 164 L CA 1.983 56.675 54.840 -0.248 0.000 0.820 164 L CB -1.455 40.278 42.059 -0.543 0.000 0.944 164 L HN 0.825 nan 8.230 nan 0.000 0.452 165 E N 0.349 120.565 120.200 0.027 0.000 2.152 165 E HA 0.044 4.397 4.350 0.003 0.000 0.192 165 E C 2.434 179.123 176.600 0.147 0.000 0.983 165 E CA 1.406 57.832 56.400 0.043 0.000 0.818 165 E CB -0.228 29.467 29.700 -0.007 0.000 0.758 165 E HN 0.794 nan 8.360 nan 0.000 0.467 166 E N 0.503 120.799 120.200 0.161 0.000 2.047 166 E HA -0.178 4.175 4.350 0.003 0.000 0.191 166 E C 1.756 178.489 176.600 0.221 0.000 0.987 166 E CA 1.236 57.739 56.400 0.172 0.000 0.799 166 E CB -1.069 28.725 29.700 0.157 0.000 0.752 166 E HN 0.328 nan 8.360 nan 0.000 0.449 167 F N -0.013 120.022 119.950 0.140 0.000 2.069 167 F HA -0.140 4.389 4.527 0.003 0.000 0.298 167 F C 2.357 178.257 175.800 0.168 0.000 1.113 167 F CA 2.154 60.245 58.000 0.151 0.000 1.214 167 F CB -0.584 38.573 39.000 0.262 0.000 0.978 167 F HN 0.354 nan 8.300 nan 0.000 0.474 168 Y N 1.603 122.003 120.300 0.166 0.000 2.002 168 Y HA -0.367 4.185 4.550 0.003 0.000 0.268 168 Y C 2.623 178.536 175.900 0.021 0.000 1.177 168 Y CA 3.470 61.605 58.100 0.058 0.000 1.111 168 Y CB -1.321 37.154 38.460 0.024 0.000 0.952 168 Y HN 0.260 nan 8.280 nan 0.000 0.491 169 E N 0.331 120.681 120.200 0.249 0.000 2.086 169 E HA -0.369 3.983 4.350 0.003 0.000 0.205 169 E C 2.170 178.718 176.600 -0.087 0.000 1.027 169 E CA 3.275 59.729 56.400 0.091 0.000 0.830 169 E CB -1.585 28.193 29.700 0.130 0.000 0.751 169 E HN 0.706 nan 8.360 nan 0.000 0.456 170 K N -0.466 119.872 120.400 -0.104 0.000 2.026 170 K HA 0.087 4.409 4.320 0.003 0.000 0.208 170 K C 2.152 178.631 176.600 -0.201 0.000 1.048 170 K CA 1.545 57.729 56.287 -0.172 0.000 0.929 170 K CB -1.019 31.350 32.500 -0.219 0.000 0.713 170 K HN 0.547 nan 8.250 nan 0.000 0.439 171 F N 0.878 120.563 119.950 -0.443 0.000 2.095 171 F HA -0.201 4.327 4.527 0.003 0.000 0.298 171 F C 2.380 178.071 175.800 -0.181 0.000 1.104 171 F CA 1.871 59.668 58.000 -0.339 0.000 1.232 171 F CB 0.048 38.821 39.000 -0.378 0.000 0.987 171 F HN 0.059 nan 8.300 nan 0.000 0.475 172 M N -0.053 119.551 119.600 0.007 0.000 2.229 172 M HA -0.106 4.376 4.480 0.003 0.000 0.264 172 M C 2.546 178.791 176.300 -0.092 0.000 1.063 172 M CA 1.584 56.867 55.300 -0.027 0.000 1.114 172 M CB -2.007 30.389 32.600 -0.340 0.000 1.387 172 M HN 0.359 nan 8.290 nan 0.000 0.420 173 S N -0.125 115.506 115.700 -0.116 0.000 2.515 173 S HA 0.279 4.751 4.470 0.003 0.000 0.231 173 S C 1.781 176.328 174.600 -0.089 0.000 0.987 173 S CA 1.168 59.302 58.200 -0.109 0.000 0.936 173 S CB -0.555 62.579 63.200 -0.111 0.000 0.766 173 S HN 0.635 nan 8.310 nan 0.000 0.528 174 G N -0.846 107.905 108.800 -0.082 0.000 2.189 174 G HA2 -0.049 3.913 3.960 0.003 0.000 0.267 174 G HA3 -0.049 3.913 3.960 0.003 0.000 0.267 174 G C 0.532 175.389 174.900 -0.071 0.000 0.975 174 G CA 1.045 46.109 45.100 -0.059 0.000 0.644 174 G HN 1.500 nan 8.290 nan 0.000 0.537 175 K N -0.284 120.046 120.400 -0.117 0.000 2.751 175 K HA 0.722 5.044 4.320 0.003 0.000 0.252 175 K C 0.472 177.000 176.600 -0.119 0.000 1.277 175 K CA 0.484 56.687 56.287 -0.140 0.000 1.226 175 K CB -0.279 32.095 32.500 -0.210 0.000 1.658 175 K HN 1.980 nan 8.250 nan 0.000 0.303 176 V N -3.279 116.606 119.914 -0.048 0.000 3.087 176 V HA 0.566 4.688 4.120 0.003 0.000 0.306 176 V C 0.195 176.380 176.094 0.153 0.000 1.187 176 V CA -1.393 60.934 62.300 0.045 0.000 0.999 176 V CB 1.483 33.316 31.823 0.018 0.000 1.049 176 V HN 0.077 nan 8.190 nan 0.000 0.431 177 V N 3.072 123.123 119.914 0.227 0.000 2.644 177 V HA 0.370 4.492 4.120 0.003 0.000 0.303 177 V C 1.642 177.820 176.094 0.140 0.000 1.058 177 V CA 2.167 64.583 62.300 0.193 0.000 1.228 177 V CB -0.183 31.758 31.823 0.196 0.000 0.861 177 V HN 2.093 nan 8.190 nan 0.000 0.484 178 G N 2.954 111.773 108.800 0.032 0.000 2.154 178 G HA2 0.233 4.195 3.960 0.003 0.000 0.186 178 G HA3 0.233 4.195 3.960 0.003 0.000 0.186 178 G C 0.795 175.694 174.900 -0.002 0.000 1.000 178 G CA 0.081 45.102 45.100 -0.131 0.000 0.664 178 G HN 2.288 nan 8.290 nan 0.000 0.513 179 G N -0.682 108.186 108.800 0.113 0.000 2.698 179 G HA2 0.215 4.177 3.960 0.003 0.000 0.233 179 G HA3 0.215 4.177 3.960 0.003 0.000 0.233 179 G C 0.292 175.332 174.900 0.232 0.000 1.352 179 G CA 0.806 46.012 45.100 0.177 0.000 0.879 179 G HN 2.047 nan 8.290 nan 0.000 0.567 180 S N -0.566 115.261 115.700 0.212 0.000 2.465 180 S HA 0.331 4.803 4.470 0.003 0.000 0.279 180 S C 0.937 175.659 174.600 0.203 0.000 1.201 180 S CA 0.784 59.086 58.200 0.171 0.000 1.053 180 S CB 0.451 63.745 63.200 0.156 0.000 0.953 180 S HN 1.261 nan 8.310 nan 0.000 0.488 181 W N 6.153 127.221 121.300 -0.386 0.000 2.350 181 W HA -0.123 4.539 4.660 0.003 0.000 0.289 181 W C 0.789 177.088 176.519 -0.366 0.000 1.215 181 W CA 1.129 57.937 57.345 -0.894 0.000 1.236 181 W CB -0.298 28.313 29.460 -1.415 0.000 1.130 181 W HN 0.844 nan 8.180 nan 0.000 0.541 182 F N 1.288 121.336 119.950 0.163 0.000 2.031 182 F HA -0.261 4.269 4.527 0.004 0.000 0.295 182 F C 2.522 178.267 175.800 -0.091 0.000 1.133 182 F CA 2.200 60.228 58.000 0.048 0.000 1.188 182 F CB -1.163 37.885 39.000 0.079 0.000 0.974 182 F HN -0.201 nan 8.300 nan 0.000 0.473 183 D N -1.187 119.318 120.400 0.176 0.000 2.149 183 D HA -0.220 4.422 4.640 0.003 0.000 0.198 183 D C 2.139 178.453 176.300 0.024 0.000 0.990 183 D CA 1.313 55.343 54.000 0.049 0.000 0.839 183 D CB -0.549 40.264 40.800 0.020 0.000 0.948 183 D HN 0.382 nan 8.370 nan 0.000 0.460 184 H N 1.175 120.250 119.070 0.008 0.000 2.253 184 H HA -0.126 4.432 4.556 0.003 0.000 0.299 184 H C 2.373 177.798 175.328 0.161 0.000 1.064 184 H CA 2.341 58.468 56.048 0.131 0.000 1.264 184 H CB -0.111 29.821 29.762 0.282 0.000 1.371 184 H HN 0.050 nan 8.280 nan 0.000 0.493 185 V N 0.010 119.951 119.914 0.045 0.000 2.392 185 V HA -0.207 3.915 4.120 0.003 0.000 0.249 185 V C 2.297 178.498 176.094 0.179 0.000 1.059 185 V CA 1.960 64.317 62.300 0.096 0.000 1.051 185 V CB -0.543 31.046 31.823 -0.390 0.000 0.658 185 V HN 0.245 nan 8.190 nan 0.000 0.455 186 K N 1.354 121.771 120.400 0.029 0.000 2.025 186 K HA -0.011 4.311 4.320 0.003 0.000 0.207 186 K C 2.427 179.073 176.600 0.076 0.000 1.049 186 K CA 1.528 57.859 56.287 0.072 0.000 0.933 186 K CB -0.893 31.622 32.500 0.026 0.000 0.714 186 K HN 0.593 nan 8.250 nan 0.000 0.438 187 G N 0.861 109.625 108.800 -0.060 0.000 2.446 187 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 187 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 187 G C 1.145 175.923 174.900 -0.204 0.000 1.168 187 G CA 0.782 45.751 45.100 -0.218 0.000 0.771 187 G HN 0.365 nan 8.290 nan 0.000 0.551 188 W N -0.601 120.647 121.300 -0.086 0.000 2.363 188 W HA 0.068 4.729 4.660 0.003 0.000 0.296 188 W C 2.359 178.956 176.519 0.130 0.000 1.212 188 W CA 0.249 57.522 57.345 -0.120 0.000 1.260 188 W CB -0.235 28.828 29.460 -0.661 0.000 1.131 188 W HN 0.226 nan 8.180 nan 0.000 0.530 189 W N 0.743 122.143 121.300 0.167 0.000 2.381 189 W HA -0.183 4.480 4.660 0.004 0.000 0.301 189 W C 2.114 178.575 176.519 -0.097 0.000 1.205 189 W CA 1.842 59.103 57.345 -0.140 0.000 1.285 189 W CB -0.515 28.805 29.460 -0.233 0.000 1.133 189 W HN -0.114 nan 8.180 nan 0.000 0.521 190 A N 0.704 123.544 122.820 0.032 0.000 1.972 190 A HA -0.064 4.258 4.320 0.003 0.000 0.219 190 A C 2.062 179.553 177.584 -0.155 0.000 1.169 190 A CA 2.184 54.162 52.037 -0.098 0.000 0.635 190 A CB -1.119 17.840 19.000 -0.067 0.000 0.810 190 A HN 0.286 nan 8.150 nan 0.000 0.446 191 A N 0.917 123.679 122.820 -0.098 0.000 1.968 191 A HA -0.106 4.216 4.320 0.003 0.000 0.217 191 A C 2.017 179.585 177.584 -0.028 0.000 1.169 191 A CA 1.674 53.674 52.037 -0.062 0.000 0.638 191 A CB -0.502 18.491 19.000 -0.011 0.000 0.812 191 A HN 0.702 nan 8.150 nan 0.000 0.446 192 K N -0.213 120.159 120.400 -0.046 0.000 2.362 192 K HA -0.208 4.114 4.320 0.003 0.000 0.202 192 K C 0.456 176.947 176.600 -0.181 0.000 1.045 192 K CA 1.810 58.047 56.287 -0.084 0.000 0.936 192 K CB -0.299 32.061 32.500 -0.233 0.000 0.747 192 K HN 0.312 nan 8.250 nan 0.000 0.467 193 D N 0.226 120.480 120.400 -0.242 0.000 2.249 193 D HA -0.033 4.609 4.640 0.003 0.000 0.205 193 D C 1.352 177.511 176.300 -0.236 0.000 0.962 193 D CA 0.882 54.737 54.000 -0.241 0.000 0.860 193 D CB 0.196 40.847 40.800 -0.248 0.000 0.955 193 D HN 0.306 nan 8.370 nan 0.000 0.505 194 M N -0.248 119.166 119.600 -0.311 0.000 2.313 194 M HA 0.136 4.618 4.480 0.003 0.000 0.273 194 M C -0.014 175.773 176.300 -0.855 0.000 1.049 194 M CA 0.169 55.123 55.300 -0.577 0.000 1.004 194 M CB 0.254 32.403 32.600 -0.752 0.000 1.461 194 M HN -0.092 nan 8.290 nan 0.000 0.514 195 H N -0.982 118.070 119.070 -0.031 0.000 2.966 195 H HA 0.381 4.939 4.556 0.003 0.000 0.330 195 H C -0.390 175.053 175.328 0.193 0.000 1.292 195 H CA -0.707 55.410 56.048 0.115 0.000 1.127 195 H CB 1.510 31.404 29.762 0.221 0.000 1.863 195 H HN -0.078 nan 8.280 nan 0.000 0.543 196 R N 1.393 122.160 120.500 0.446 0.000 4.576 196 R HA 0.251 4.593 4.340 0.003 0.000 0.185 196 R C -0.547 176.057 176.300 0.507 0.000 1.837 196 R CA 0.033 56.399 56.100 0.444 0.000 1.520 196 R CB -1.160 29.378 30.300 0.396 0.000 1.403 196 R HN 0.286 nan 8.270 nan 0.000 0.831 197 I N 2.162 122.908 120.570 0.294 0.000 2.404 197 I HA 0.207 4.379 4.170 0.003 0.000 0.293 197 I C -0.723 175.301 176.117 -0.156 0.000 0.992 197 I CA -1.127 60.282 61.300 0.182 0.000 1.149 197 I CB 1.835 40.011 38.000 0.293 0.000 1.315 197 I HN 0.146 nan 8.210 nan 0.000 0.446 198 L N 7.569 128.569 121.223 -0.372 0.000 2.282 198 L HA 0.387 4.729 4.340 0.003 0.000 0.288 198 L C -1.368 175.455 176.870 -0.079 0.000 1.033 198 L CA -0.185 54.381 54.840 -0.456 0.000 0.807 198 L CB 0.888 42.476 42.059 -0.785 0.000 1.209 198 L HN 0.402 nan 8.230 nan 0.000 0.423 199 Y N 5.691 125.950 120.300 -0.068 0.000 2.369 199 Y HA 0.601 5.153 4.550 0.003 0.000 0.337 199 Y C -0.915 174.962 175.900 -0.039 0.000 0.961 199 Y CA -0.425 57.705 58.100 0.049 0.000 1.186 199 Y CB 0.886 39.463 38.460 0.196 0.000 1.139 199 Y HN 0.512 nan 8.280 nan 0.000 0.494 200 L N 5.231 126.338 121.223 -0.194 0.000 2.319 200 L HA 0.552 4.894 4.340 0.003 0.000 0.267 200 L C -1.313 175.364 176.870 -0.323 0.000 1.011 200 L CA -1.025 53.742 54.840 -0.122 0.000 0.818 200 L CB 1.875 43.859 42.059 -0.124 0.000 1.316 200 L HN 0.473 nan 8.230 nan 0.000 0.432 201 F N 0.227 120.253 119.950 0.127 0.000 2.403 201 F HA 0.225 4.754 4.527 0.003 0.000 0.355 201 F C 0.767 176.696 175.800 0.215 0.000 1.119 201 F CA -0.510 57.614 58.000 0.208 0.000 1.007 201 F CB 1.064 40.198 39.000 0.225 0.000 1.194 201 F HN 0.356 nan 8.300 nan 0.000 0.443 202 Y N 1.963 122.419 120.300 0.259 0.000 2.181 202 Y HA -0.393 4.159 4.550 0.004 0.000 0.279 202 Y C 1.713 177.822 175.900 0.348 0.000 1.228 202 Y CA 2.308 60.573 58.100 0.275 0.000 1.164 202 Y CB 0.189 38.839 38.460 0.317 0.000 0.959 202 Y HN 0.624 nan 8.280 nan 0.000 0.521 203 E N -0.089 120.483 120.200 0.621 0.000 2.046 203 E HA -0.162 4.190 4.350 0.003 0.000 0.190 203 E C 1.781 178.566 176.600 0.309 0.000 0.982 203 E CA 1.314 57.996 56.400 0.470 0.000 0.800 203 E CB -0.293 29.639 29.700 0.386 0.000 0.756 203 E HN 0.487 nan 8.360 nan 0.000 0.449 204 D N 0.543 121.111 120.400 0.281 0.000 2.182 204 D HA -0.149 4.493 4.640 0.003 0.000 0.201 204 D C 1.907 178.293 176.300 0.142 0.000 0.986 204 D CA 0.860 54.975 54.000 0.191 0.000 0.847 204 D CB -0.155 40.769 40.800 0.207 0.000 0.942 204 D HN 0.237 nan 8.370 nan 0.000 0.467 205 I N 0.753 121.388 120.570 0.107 0.000 2.113 205 I HA -0.228 3.944 4.170 0.003 0.000 0.238 205 I C 2.435 178.661 176.117 0.181 0.000 1.070 205 I CA 0.866 62.173 61.300 0.011 0.000 1.332 205 I CB -0.274 37.509 38.000 -0.362 0.000 1.044 205 I HN -0.149 nan 8.210 nan 0.000 0.402 206 K N 1.423 122.017 120.400 0.322 0.000 2.089 206 K HA -0.274 4.048 4.320 0.003 0.000 0.210 206 K C 2.407 179.118 176.600 0.184 0.000 1.048 206 K CA 2.337 58.796 56.287 0.286 0.000 0.926 206 K CB -0.629 32.023 32.500 0.253 0.000 0.714 206 K HN 0.415 nan 8.250 nan 0.000 0.448 207 K N 0.833 121.332 120.400 0.165 0.000 1.978 207 K HA -0.154 4.168 4.320 0.003 0.000 0.214 207 K C 1.181 177.842 176.600 0.103 0.000 1.049 207 K CA 2.385 58.745 56.287 0.122 0.000 0.939 207 K CB -1.209 31.360 32.500 0.114 0.000 0.721 207 K HN 0.560 nan 8.250 nan 0.000 0.441 208 D N 0.456 120.916 120.400 0.099 0.000 2.405 208 D HA 0.436 5.078 4.640 0.003 0.000 0.264 208 D C -1.995 174.349 176.300 0.072 0.000 1.240 208 D CA -0.528 53.520 54.000 0.080 0.000 0.893 208 D CB 1.167 42.006 40.800 0.066 0.000 1.198 208 D HN 0.184 nan 8.370 nan 0.000 0.514 209 P HA -0.198 nan 4.420 nan 0.000 0.216 209 P C 2.123 179.451 177.300 0.046 0.000 1.153 209 P CA 2.492 65.636 63.100 0.072 0.000 0.858 209 P CB 0.219 31.995 31.700 0.126 0.000 0.789 210 K N 0.660 121.092 120.400 0.054 0.000 1.965 210 K HA -0.174 4.148 4.320 0.003 0.000 0.214 210 K C 2.601 179.224 176.600 0.038 0.000 1.046 210 K CA 2.813 59.126 56.287 0.044 0.000 0.944 210 K CB -2.208 30.319 32.500 0.045 0.000 0.726 210 K HN 0.211 nan 8.250 nan 0.000 0.441 211 R N 1.602 122.128 120.500 0.043 0.000 2.204 211 R HA -0.199 4.143 4.340 0.003 0.000 0.253 211 R C 2.188 178.512 176.300 0.041 0.000 1.172 211 R CA 2.214 58.340 56.100 0.043 0.000 0.994 211 R CB -0.989 29.340 30.300 0.048 0.000 0.874 211 R HN 0.766 nan 8.270 nan 0.000 0.462 212 E N 0.015 120.235 120.200 0.032 0.000 2.045 212 E HA 0.113 4.465 4.350 0.003 0.000 0.190 212 E C 2.222 178.824 176.600 0.004 0.000 0.968 212 E CA 0.872 57.282 56.400 0.017 0.000 0.813 212 E CB -0.274 29.418 29.700 -0.013 0.000 0.780 212 E HN 0.600 nan 8.360 nan 0.000 0.455 213 I N 1.759 122.326 120.570 -0.006 0.000 2.335 213 I HA -0.255 3.917 4.170 0.003 0.000 0.251 213 I C 2.256 178.386 176.117 0.022 0.000 1.129 213 I CA 0.981 62.279 61.300 -0.003 0.000 1.402 213 I CB -0.250 37.748 38.000 -0.003 0.000 1.069 213 I HN 0.143 nan 8.210 nan 0.000 0.424 214 E N 1.066 121.284 120.200 0.029 0.000 2.086 214 E HA -0.312 4.040 4.350 0.003 0.000 0.205 214 E C 2.179 178.808 176.600 0.050 0.000 1.027 214 E CA 1.774 58.197 56.400 0.038 0.000 0.830 214 E CB -0.099 29.624 29.700 0.039 0.000 0.751 214 E HN 0.505 nan 8.360 nan 0.000 0.456 215 K N 0.311 120.742 120.400 0.052 0.000 2.002 215 K HA -0.148 4.174 4.320 0.003 0.000 0.209 215 K C 2.312 178.975 176.600 0.105 0.000 1.048 215 K CA 1.308 57.636 56.287 0.068 0.000 0.930 215 K CB -0.331 32.198 32.500 0.050 0.000 0.714 215 K HN 0.129 nan 8.250 nan 0.000 0.438 216 I N 1.661 122.284 120.570 0.088 0.000 2.091 216 I HA -0.395 3.777 4.170 0.003 0.000 0.240 216 I C 2.396 178.607 176.117 0.156 0.000 1.046 216 I CA 1.583 62.966 61.300 0.139 0.000 1.306 216 I CB -0.637 37.402 38.000 0.066 0.000 1.018 216 I HN 0.154 nan 8.210 nan 0.000 0.404 217 L N 0.717 121.991 121.223 0.086 0.000 1.978 217 L HA -0.330 4.012 4.340 0.003 0.000 0.218 217 L C 3.174 180.090 176.870 0.077 0.000 1.075 217 L CA 2.441 57.317 54.840 0.060 0.000 0.767 217 L CB -1.321 40.761 42.059 0.038 0.000 0.890 217 L HN 0.321 nan 8.230 nan 0.000 0.434 218 K N 0.035 120.493 120.400 0.096 0.000 2.059 218 K HA -0.299 4.023 4.320 0.003 0.000 0.212 218 K C 1.896 178.589 176.600 0.154 0.000 1.050 218 K CA 2.354 58.704 56.287 0.105 0.000 0.927 218 K CB -1.720 30.843 32.500 0.105 0.000 0.714 218 K HN 0.344 nan 8.250 nan 0.000 0.447 219 F N 0.738 120.701 119.950 0.021 0.000 2.216 219 F HA 0.099 4.628 4.527 0.004 0.000 0.300 219 F C 1.769 177.582 175.800 0.022 0.000 1.085 219 F CA 1.054 59.070 58.000 0.026 0.000 1.326 219 F CB 0.071 39.090 39.000 0.031 0.000 1.027 219 F HN 0.096 nan 8.300 nan 0.000 0.497 220 L N -0.107 121.071 121.223 -0.075 0.000 2.607 220 L HA 0.198 4.540 4.340 0.003 0.000 0.228 220 L C 1.750 178.558 176.870 -0.102 0.000 1.123 220 L CA 0.859 55.594 54.840 -0.174 0.000 0.890 220 L CB -1.094 40.913 42.059 -0.086 0.000 1.103 220 L HN 0.248 nan 8.230 nan 0.000 0.468 221 E N -0.928 119.244 120.200 -0.048 0.000 3.812 221 E HA -0.364 3.988 4.350 0.003 0.000 0.321 221 E C 0.808 177.399 176.600 -0.016 0.000 0.674 221 E CA 1.635 58.022 56.400 -0.023 0.000 1.113 221 E CB -2.210 27.469 29.700 -0.035 0.000 1.602 221 E HN 0.570 nan 8.360 nan 0.000 0.440 222 K N 0.700 121.087 120.400 -0.021 0.000 2.414 222 K HA 0.488 4.810 4.320 0.003 0.000 0.272 222 K C 0.048 176.647 176.600 -0.002 0.000 0.993 222 K CA 0.552 56.830 56.287 -0.015 0.000 0.964 222 K CB 0.500 32.987 32.500 -0.021 0.000 0.925 222 K HN 0.838 nan 8.250 nan 0.000 0.487 223 D N -0.053 120.346 120.400 -0.002 0.000 2.386 223 D HA 0.511 5.154 4.640 0.003 0.000 0.247 223 D C -0.400 175.902 176.300 0.003 0.000 1.336 223 D CA 0.205 54.207 54.000 0.004 0.000 0.976 223 D CB 0.551 41.355 40.800 0.005 0.000 1.257 223 D HN 0.679 nan 8.370 nan 0.000 0.570 224 I N 0.974 121.547 120.570 0.005 0.000 3.674 224 I HA 0.776 4.948 4.170 0.003 0.000 0.287 224 I C 1.063 177.185 176.117 0.008 0.000 1.270 224 I CA -0.598 60.704 61.300 0.004 0.000 0.949 224 I CB 1.009 39.011 38.000 0.003 0.000 1.474 224 I HN 0.454 nan 8.210 nan 0.000 0.636 225 S N -1.209 114.496 115.700 0.008 0.000 2.652 225 S HA 0.257 4.729 4.470 0.003 0.000 0.267 225 S C 1.018 175.627 174.600 0.016 0.000 1.201 225 S CA 0.552 58.758 58.200 0.011 0.000 0.996 225 S CB 0.659 63.865 63.200 0.010 0.000 1.054 225 S HN 0.736 nan 8.310 nan 0.000 0.561 226 E N 0.635 120.845 120.200 0.017 0.000 2.166 226 E HA 0.078 4.430 4.350 0.003 0.000 0.192 226 E C 2.433 179.048 176.600 0.024 0.000 0.967 226 E CA 1.263 57.676 56.400 0.021 0.000 0.840 226 E CB -0.950 28.762 29.700 0.020 0.000 0.795 226 E HN 0.793 nan 8.360 nan 0.000 0.470 227 E N 1.460 121.673 120.200 0.023 0.000 2.028 227 E HA -0.087 4.266 4.350 0.003 0.000 0.190 227 E C 2.330 178.948 176.600 0.029 0.000 0.984 227 E CA 1.585 58.001 56.400 0.027 0.000 0.800 227 E CB -1.476 28.238 29.700 0.023 0.000 0.758 227 E HN 0.228 nan 8.360 nan 0.000 0.448 228 I N 0.643 121.225 120.570 0.021 0.000 2.248 228 I HA 0.013 4.185 4.170 0.003 0.000 0.248 228 I C 2.831 178.961 176.117 0.021 0.000 1.107 228 I CA 2.258 63.567 61.300 0.016 0.000 1.373 228 I CB -1.158 36.845 38.000 0.005 0.000 1.055 228 I HN 0.484 nan 8.210 nan 0.000 0.418 229 L N 1.244 122.481 121.223 0.024 0.000 1.943 229 L HA -0.269 4.073 4.340 0.003 0.000 0.215 229 L C 2.292 179.189 176.870 0.045 0.000 1.074 229 L CA 3.106 57.964 54.840 0.030 0.000 0.759 229 L CB -1.203 40.873 42.059 0.029 0.000 0.888 229 L HN 0.528 nan 8.230 nan 0.000 0.433 230 N N 0.152 118.882 118.700 0.050 0.000 2.205 230 N HA -0.185 4.557 4.740 0.003 0.000 0.186 230 N C 1.862 177.426 175.510 0.090 0.000 1.015 230 N CA 1.952 55.041 53.050 0.064 0.000 0.862 230 N CB -0.631 37.888 38.487 0.053 0.000 0.986 230 N HN 0.558 nan 8.380 nan 0.000 0.429 231 K N 0.951 121.404 120.400 0.089 0.000 2.074 231 K HA -0.098 4.224 4.320 0.003 0.000 0.209 231 K C 2.349 179.067 176.600 0.195 0.000 1.048 231 K CA 1.923 58.292 56.287 0.137 0.000 0.926 231 K CB -1.818 30.727 32.500 0.075 0.000 0.713 231 K HN 0.307 nan 8.250 nan 0.000 0.444 232 I N 0.566 121.198 120.570 0.103 0.000 2.110 232 I HA 0.014 4.186 4.170 0.003 0.000 0.236 232 I C 2.702 178.911 176.117 0.153 0.000 1.068 232 I CA 1.958 63.314 61.300 0.093 0.000 1.333 232 I CB -0.994 37.030 38.000 0.041 0.000 1.054 232 I HN 0.405 nan 8.210 nan 0.000 0.402 233 I N 0.698 121.342 120.570 0.123 0.000 2.143 233 I HA -0.337 3.835 4.170 0.003 0.000 0.245 233 I C 3.014 179.219 176.117 0.146 0.000 1.068 233 I CA 3.284 64.664 61.300 0.133 0.000 1.326 233 I CB -1.281 36.779 38.000 0.100 0.000 1.028 233 I HN 0.606 nan 8.210 nan 0.000 0.412 234 Y N -0.296 120.082 120.300 0.130 0.000 2.097 234 Y HA -0.362 4.190 4.550 0.003 0.000 0.282 234 Y C 2.620 178.544 175.900 0.040 0.000 1.152 234 Y CA 2.555 60.695 58.100 0.068 0.000 1.136 234 Y CB -1.782 36.696 38.460 0.031 0.000 0.975 234 Y HN 0.316 nan 8.280 nan 0.000 0.498 235 H N -0.171 118.930 119.070 0.053 0.000 2.387 235 H HA -0.056 4.502 4.556 0.003 0.000 0.299 235 H C 2.092 177.464 175.328 0.074 0.000 1.090 235 H CA 2.209 58.285 56.048 0.047 0.000 1.332 235 H CB -0.429 29.358 29.762 0.041 0.000 1.386 235 H HN 0.622 nan 8.280 nan 0.000 0.516 236 T N -0.763 113.948 114.554 0.262 0.000 3.366 236 T HA 0.135 4.487 4.350 0.003 0.000 0.249 236 T C 0.427 175.320 174.700 0.322 0.000 1.028 236 T CA -0.129 62.176 62.100 0.341 0.000 0.938 236 T CB -0.621 68.505 68.868 0.430 0.000 1.046 236 T HN 0.261 nan 8.240 nan 0.000 0.587 237 S N 0.114 115.897 115.700 0.139 0.000 2.610 237 S HA 0.469 4.941 4.470 0.003 0.000 0.273 237 S C 0.654 175.230 174.600 -0.042 0.000 1.274 237 S CA -0.988 57.252 58.200 0.065 0.000 1.023 237 S CB 0.865 64.100 63.200 0.058 0.000 0.962 237 S HN 0.248 nan 8.310 nan 0.000 0.523 238 F N 2.159 121.964 119.950 -0.241 0.000 2.126 238 F HA -0.066 4.463 4.527 0.003 0.000 0.299 238 F C 2.380 178.110 175.800 -0.117 0.000 1.096 238 F CA 2.495 60.349 58.000 -0.244 0.000 1.255 238 F CB -1.019 37.828 39.000 -0.255 0.000 0.997 238 F HN 0.832 nan 8.300 nan 0.000 0.479 239 D N -0.219 120.245 120.400 0.107 0.000 2.092 239 D HA -0.181 4.461 4.640 0.003 0.000 0.193 239 D C 2.218 178.464 176.300 -0.090 0.000 0.994 239 D CA 2.163 56.191 54.000 0.047 0.000 0.828 239 D CB -1.236 39.605 40.800 0.068 0.000 0.963 239 D HN 0.201 nan 8.370 nan 0.000 0.450 240 V N 0.193 120.054 119.914 -0.089 0.000 2.295 240 V HA -0.244 3.878 4.120 0.003 0.000 0.246 240 V C 2.854 178.864 176.094 -0.140 0.000 1.049 240 V CA 2.063 64.294 62.300 -0.115 0.000 1.024 240 V CB -0.491 31.253 31.823 -0.131 0.000 0.648 240 V HN 0.499 nan 8.190 nan 0.000 0.447 241 M N -0.082 119.414 119.600 -0.173 0.000 2.213 241 M HA -0.179 4.303 4.480 0.003 0.000 0.263 241 M C 2.534 178.668 176.300 -0.277 0.000 1.062 241 M CA 2.311 57.497 55.300 -0.190 0.000 1.105 241 M CB -0.477 32.014 32.600 -0.182 0.000 1.385 241 M HN 0.458 nan 8.290 nan 0.000 0.417 242 K N 0.135 120.273 120.400 -0.436 0.000 2.097 242 K HA -0.107 4.215 4.320 0.003 0.000 0.206 242 K C 1.774 178.248 176.600 -0.210 0.000 1.049 242 K CA 1.936 57.978 56.287 -0.408 0.000 0.933 242 K CB -1.807 30.390 32.500 -0.505 0.000 0.717 242 K HN 0.636 nan 8.250 nan 0.000 0.442 243 Q N 1.045 120.749 119.800 -0.161 0.000 2.253 243 Q HA 0.190 4.532 4.340 0.003 0.000 0.210 243 Q C 0.514 176.458 176.000 -0.093 0.000 0.907 243 Q CA 0.244 55.983 55.803 -0.106 0.000 0.948 243 Q CB -0.484 28.207 28.738 -0.079 0.000 1.033 243 Q HN 0.619 nan 8.270 nan 0.000 0.471 244 N N 0.400 119.037 118.700 -0.106 0.000 2.706 244 N HA 0.294 5.036 4.740 0.003 0.000 0.240 244 N C -2.468 172.989 175.510 -0.088 0.000 1.039 244 N CA -2.453 50.551 53.050 -0.078 0.000 0.888 244 N CB 1.947 40.400 38.487 -0.057 0.000 1.128 244 N HN -0.102 nan 8.380 nan 0.000 0.512 245 P HA -0.141 nan 4.420 nan 0.000 0.218 245 P C 1.408 178.650 177.300 -0.098 0.000 1.146 245 P CA 1.136 64.186 63.100 -0.083 0.000 0.820 245 P CB 0.229 31.893 31.700 -0.058 0.000 0.778 246 M N -1.561 117.988 119.600 -0.084 0.000 2.630 246 M HA -0.008 4.474 4.480 0.003 0.000 0.254 246 M C 1.320 177.526 176.300 -0.157 0.000 1.092 246 M CA 1.664 56.907 55.300 -0.094 0.000 1.087 246 M CB -1.174 31.398 32.600 -0.046 0.000 1.453 246 M HN 0.144 nan 8.290 nan 0.000 0.509 247 T N -4.048 110.394 114.554 -0.187 0.000 3.098 247 T HA 0.030 4.382 4.350 0.003 0.000 0.256 247 T C 1.044 175.557 174.700 -0.312 0.000 0.921 247 T CA 0.237 62.183 62.100 -0.257 0.000 0.916 247 T CB -0.541 68.268 68.868 -0.098 0.000 1.246 247 T HN 0.241 nan 8.240 nan 0.000 0.511 248 N N 1.439 120.034 118.700 -0.176 0.000 2.609 248 N HA -0.064 4.678 4.740 0.003 0.000 0.190 248 N C 0.195 175.759 175.510 0.089 0.000 1.157 248 N CA 0.237 53.249 53.050 -0.063 0.000 0.918 248 N CB -1.289 37.131 38.487 -0.112 0.000 0.978 248 N HN 0.657 nan 8.380 nan 0.000 0.448 249 Y N -1.340 118.991 120.300 0.051 0.000 4.236 249 Y HA -0.340 4.212 4.550 0.004 0.000 0.220 249 Y C 1.758 177.752 175.900 0.156 0.000 1.115 249 Y CA 0.970 59.146 58.100 0.127 0.000 1.811 249 Y CB -2.615 35.966 38.460 0.201 0.000 1.581 249 Y HN 0.445 nan 8.280 nan 0.000 0.643 250 T N -4.763 109.787 114.554 -0.007 0.000 2.737 250 T HA -0.127 4.225 4.350 0.003 0.000 0.265 250 T C 1.541 176.268 174.700 0.044 0.000 1.038 250 T CA 1.317 63.299 62.100 -0.197 0.000 1.144 250 T CB -0.706 68.004 68.868 -0.264 0.000 0.866 250 T HN 0.603 nan 8.240 nan 0.000 0.434 251 T N 2.392 116.964 114.554 0.030 0.000 4.282 251 T HA 0.553 4.905 4.350 0.003 0.000 0.231 251 T C -0.045 174.711 174.700 0.093 0.000 1.004 251 T CA 0.262 62.387 62.100 0.042 0.000 1.146 251 T CB -1.257 67.615 68.868 0.007 0.000 1.285 251 T HN 0.448 nan 8.240 nan 0.000 0.971 252 L N 1.061 122.359 121.223 0.125 0.000 2.540 252 L HA 0.449 4.791 4.340 0.003 0.000 0.256 252 L C -2.369 174.553 176.870 0.087 0.000 1.001 252 L CA -2.431 52.485 54.840 0.126 0.000 0.843 252 L CB 2.507 44.678 42.059 0.187 0.000 1.436 252 L HN 0.120 nan 8.230 nan 0.000 0.410 253 P HA 0.082 nan 4.420 nan 0.000 0.268 253 P C 0.507 177.811 177.300 0.006 0.000 1.204 253 P CA -0.206 62.907 63.100 0.023 0.000 0.768 253 P CB 0.635 32.338 31.700 0.006 0.000 0.842 254 T N -2.156 112.400 114.554 0.004 0.000 3.085 254 T HA -0.088 4.264 4.350 0.003 0.000 0.263 254 T C 1.540 176.208 174.700 -0.054 0.000 1.127 254 T CA 0.942 63.028 62.100 -0.023 0.000 1.103 254 T CB -0.624 68.245 68.868 0.000 0.000 0.921 254 T HN 0.386 nan 8.240 nan 0.000 0.510 255 S N 1.220 116.896 115.700 -0.041 0.000 2.387 255 S HA 0.034 4.506 4.470 0.003 0.000 0.226 255 S C 2.314 176.871 174.600 -0.072 0.000 1.026 255 S CA 0.747 58.916 58.200 -0.050 0.000 0.972 255 S CB -1.084 62.096 63.200 -0.033 0.000 0.814 255 S HN 0.712 nan 8.310 nan 0.000 0.477 256 I N 0.725 121.254 120.570 -0.069 0.000 2.206 256 I HA 0.452 4.624 4.170 0.003 0.000 0.239 256 I C 1.552 177.575 176.117 -0.157 0.000 1.078 256 I CA 1.035 62.279 61.300 -0.092 0.000 1.367 256 I CB -0.796 37.169 38.000 -0.058 0.000 1.078 256 I HN 0.462 nan 8.210 nan 0.000 0.413 257 M N 0.906 120.405 119.600 -0.168 0.000 2.124 257 M HA 0.364 4.846 4.480 0.003 0.000 0.280 257 M C -1.876 174.225 176.300 -0.332 0.000 0.954 257 M CA -0.566 54.558 55.300 -0.293 0.000 0.958 257 M CB 1.952 34.352 32.600 -0.332 0.000 1.611 257 M HN 0.459 nan 8.290 nan 0.000 0.449 258 D N 2.250 122.468 120.400 -0.303 0.000 2.274 258 D HA 0.224 4.866 4.640 0.003 0.000 0.239 258 D C 0.734 176.871 176.300 -0.271 0.000 1.104 258 D CA 0.021 53.890 54.000 -0.219 0.000 0.840 258 D CB 0.924 41.652 40.800 -0.120 0.000 1.100 258 D HN 0.607 nan 8.370 nan 0.000 0.477 259 H N 2.257 121.313 119.070 -0.023 0.000 2.535 259 H HA -0.003 4.556 4.556 0.004 0.000 0.273 259 H C 1.834 177.161 175.328 -0.003 0.000 0.983 259 H CA 0.926 56.974 56.048 -0.001 0.000 1.238 259 H CB 0.255 30.029 29.762 0.022 0.000 1.412 259 H HN 0.507 nan 8.280 nan 0.000 0.562 260 S N 1.335 117.083 115.700 0.081 0.000 2.447 260 S HA -0.035 4.437 4.470 0.003 0.000 0.233 260 S C 2.183 176.785 174.600 0.004 0.000 1.006 260 S CA 0.719 58.942 58.200 0.039 0.000 0.957 260 S CB -0.245 62.968 63.200 0.022 0.000 0.773 260 S HN 0.178 nan 8.310 nan 0.000 0.507 261 I N -0.496 120.055 120.570 -0.032 0.000 2.315 261 I HA 0.095 4.267 4.170 0.003 0.000 0.233 261 I C 1.083 177.171 176.117 -0.048 0.000 1.067 261 I CA 0.488 61.750 61.300 -0.063 0.000 1.376 261 I CB -0.152 37.780 38.000 -0.113 0.000 1.143 261 I HN 0.293 nan 8.210 nan 0.000 0.421 262 S N 1.047 116.713 115.700 -0.057 0.000 2.575 262 S HA 0.489 4.961 4.470 0.003 0.000 0.278 262 S C -2.778 171.853 174.600 0.052 0.000 1.139 262 S CA -1.476 56.727 58.200 0.005 0.000 0.954 262 S CB 1.740 64.932 63.200 -0.014 0.000 1.054 262 S HN -0.162 nan 8.310 nan 0.000 0.483 263 P HA 0.310 nan 4.420 nan 0.000 0.285 263 P C 1.156 178.639 177.300 0.305 0.000 1.259 263 P CA -0.350 62.944 63.100 0.324 0.000 0.794 263 P CB 0.090 31.959 31.700 0.280 0.000 0.940 264 F N 1.492 121.656 119.950 0.356 0.000 2.043 264 F HA -0.166 4.363 4.527 0.003 0.000 0.297 264 F C 1.889 177.890 175.800 0.335 0.000 1.118 264 F CA 2.435 60.650 58.000 0.357 0.000 1.202 264 F CB -1.777 37.465 39.000 0.404 0.000 0.965 264 F HN 0.427 nan 8.300 nan 0.000 0.482 265 M N 1.473 121.243 119.600 0.284 0.000 2.821 265 M HA 0.499 4.981 4.480 0.003 0.000 0.305 265 M C 1.000 177.545 176.300 0.410 0.000 1.466 265 M CA 0.067 55.517 55.300 0.249 0.000 1.526 265 M CB -1.519 31.007 32.600 -0.122 0.000 1.321 265 M HN 0.619 nan 8.290 nan 0.000 0.492 266 R N 0.872 121.637 120.500 0.441 0.000 2.062 266 R HA 0.031 4.373 4.340 0.003 0.000 0.213 266 R C 2.010 178.498 176.300 0.313 0.000 1.214 266 R CA 1.974 58.276 56.100 0.337 0.000 0.951 266 R CB 0.257 30.703 30.300 0.243 0.000 0.804 266 R HN 0.588 nan 8.270 nan 0.000 0.473 267 K N -1.701 118.739 120.400 0.066 0.000 2.344 267 K HA 0.192 4.514 4.320 0.003 0.000 0.200 267 K C 0.615 176.658 176.600 -0.927 0.000 1.132 267 K CA 0.545 56.683 56.287 -0.249 0.000 0.935 267 K CB 0.545 32.986 32.500 -0.100 0.000 1.089 267 K HN 0.755 nan 8.250 nan 0.000 0.496 268 G N 1.538 110.003 108.800 -0.559 0.000 2.249 268 G HA2 -0.228 3.734 3.960 0.003 0.000 0.273 268 G HA3 -0.228 3.734 3.960 0.003 0.000 0.273 268 G C -0.001 174.655 174.900 -0.406 0.000 1.036 268 G CA 0.707 45.469 45.100 -0.562 0.000 0.824 268 G HN 0.244 nan 8.290 nan 0.000 0.504 269 M N 0.112 119.574 119.600 -0.229 0.000 2.243 269 M HA 0.407 4.889 4.480 0.003 0.000 0.324 269 M C -2.425 173.894 176.300 0.032 0.000 1.031 269 M CA -2.875 52.372 55.300 -0.087 0.000 0.949 269 M CB 1.582 34.111 32.600 -0.119 0.000 1.615 269 M HN -0.099 nan 8.290 nan 0.000 0.430 270 P HA 0.405 nan 4.420 nan 0.000 0.276 270 P C 0.689 178.046 177.300 0.096 0.000 1.230 270 P CA 0.508 63.712 63.100 0.173 0.000 0.776 270 P CB 0.744 32.604 31.700 0.267 0.000 0.888 271 G N 2.576 111.444 108.800 0.115 0.000 2.179 271 G HA2 -0.265 3.697 3.960 0.003 0.000 0.220 271 G HA3 -0.265 3.697 3.960 0.003 0.000 0.220 271 G C 0.987 175.616 174.900 -0.452 0.000 0.990 271 G CA 0.409 45.395 45.100 -0.190 0.000 0.646 271 G HN 0.537 nan 8.290 nan 0.000 0.517 272 D N 0.363 120.667 120.400 -0.160 0.000 2.117 272 D HA -0.113 4.529 4.640 0.003 0.000 0.197 272 D C 2.399 178.683 176.300 -0.026 0.000 0.987 272 D CA 1.984 55.936 54.000 -0.079 0.000 0.829 272 D CB -0.354 40.469 40.800 0.039 0.000 0.961 272 D HN 0.688 nan 8.370 nan 0.000 0.460 273 W N 1.328 122.654 121.300 0.043 0.000 2.296 273 W HA -0.247 4.415 4.660 0.003 0.000 0.296 273 W C 1.273 177.838 176.519 0.077 0.000 1.220 273 W CA 0.763 58.146 57.345 0.064 0.000 1.223 273 W CB -1.034 28.384 29.460 -0.070 0.000 1.139 273 W HN 0.034 nan 8.180 nan 0.000 0.534 274 K N 0.721 120.630 120.400 -0.819 0.000 2.360 274 K HA -0.144 4.178 4.320 0.003 0.000 0.201 274 K C 1.251 177.627 176.600 -0.373 0.000 1.046 274 K CA 1.361 57.176 56.287 -0.787 0.000 0.940 274 K CB -0.320 31.588 32.500 -0.985 0.000 0.748 274 K HN 0.145 nan 8.250 nan 0.000 0.465 275 N N -0.406 118.093 118.700 -0.335 0.000 2.383 275 N HA -0.001 4.741 4.740 0.003 0.000 0.192 275 N C 0.234 175.248 175.510 -0.826 0.000 1.141 275 N CA 0.743 53.455 53.050 -0.564 0.000 0.851 275 N CB 0.399 38.478 38.487 -0.680 0.000 0.976 275 N HN 0.332 nan 8.380 nan 0.000 0.465 276 Y N -1.758 118.520 120.300 -0.036 0.000 2.460 276 Y HA 0.268 4.820 4.550 0.003 0.000 0.276 276 Y C 0.893 176.782 175.900 -0.018 0.000 1.119 276 Y CA -0.726 57.365 58.100 -0.015 0.000 1.181 276 Y CB 0.004 38.463 38.460 -0.002 0.000 1.304 276 Y HN -0.056 nan 8.280 nan 0.000 0.536 277 F N 2.872 122.923 119.950 0.169 0.000 2.413 277 F HA 0.558 5.088 4.527 0.003 0.000 0.359 277 F C 0.889 176.725 175.800 0.060 0.000 1.122 277 F CA -0.884 57.193 58.000 0.128 0.000 1.160 277 F CB -0.873 38.280 39.000 0.255 0.000 1.146 277 F HN 0.027 nan 8.300 nan 0.000 0.514 278 T N 0.466 115.020 114.554 0.001 0.000 2.932 278 T HA 0.214 4.566 4.350 0.003 0.000 0.312 278 T C 1.199 175.894 174.700 -0.008 0.000 1.071 278 T CA 0.173 62.261 62.100 -0.019 0.000 1.128 278 T CB 0.959 69.803 68.868 -0.039 0.000 0.984 278 T HN 0.941 nan 8.240 nan 0.000 0.549 279 V N 2.754 122.664 119.914 -0.007 0.000 2.636 279 V HA -0.213 3.909 4.120 0.003 0.000 0.258 279 V C 2.737 178.825 176.094 -0.011 0.000 1.092 279 V CA 2.250 64.551 62.300 0.002 0.000 1.110 279 V CB -1.799 30.019 31.823 -0.008 0.000 0.685 279 V HN 1.085 nan 8.190 nan 0.000 0.481 280 A N -0.936 121.866 122.820 -0.031 0.000 1.844 280 A HA -0.146 4.176 4.320 0.003 0.000 0.212 280 A C 2.225 179.763 177.584 -0.078 0.000 1.221 280 A CA 1.325 53.334 52.037 -0.047 0.000 0.607 280 A CB -0.646 18.323 19.000 -0.052 0.000 0.878 280 A HN 0.429 nan 8.150 nan 0.000 0.451 281 Q N 0.172 119.902 119.800 -0.116 0.000 2.242 281 Q HA -0.237 4.105 4.340 0.003 0.000 0.211 281 Q C 2.230 178.131 176.000 -0.166 0.000 0.992 281 Q CA 1.673 57.343 55.803 -0.222 0.000 0.889 281 Q CB -0.995 27.603 28.738 -0.233 0.000 0.913 281 Q HN 0.832 nan 8.270 nan 0.000 0.422 282 N N 0.350 119.016 118.700 -0.056 0.000 2.109 282 N HA -0.158 4.584 4.740 0.003 0.000 0.188 282 N C 1.999 177.499 175.510 -0.016 0.000 1.034 282 N CA 2.056 55.102 53.050 -0.008 0.000 0.846 282 N CB -0.340 38.199 38.487 0.087 0.000 1.010 282 N HN 0.586 nan 8.380 nan 0.000 0.425 283 E N 1.013 121.206 120.200 -0.011 0.000 2.333 283 E HA -0.148 4.204 4.350 0.003 0.000 0.198 283 E C 1.730 178.329 176.600 -0.003 0.000 1.007 283 E CA 1.263 57.659 56.400 -0.006 0.000 0.845 283 E CB -0.714 28.982 29.700 -0.006 0.000 0.766 283 E HN 0.736 nan 8.360 nan 0.000 0.507 284 E N -1.539 118.649 120.200 -0.020 0.000 2.051 284 E HA -0.011 4.341 4.350 0.003 0.000 0.189 284 E C 2.186 178.841 176.600 0.092 0.000 0.979 284 E CA 1.076 57.476 56.400 0.001 0.000 0.803 284 E CB -0.346 29.299 29.700 -0.093 0.000 0.761 284 E HN 0.610 nan 8.360 nan 0.000 0.451 285 F N 1.849 121.861 119.950 0.104 0.000 2.161 285 F HA -0.235 4.294 4.527 0.003 0.000 0.300 285 F C 2.007 177.893 175.800 0.144 0.000 1.089 285 F CA 2.109 60.241 58.000 0.220 0.000 1.282 285 F CB -1.051 38.041 39.000 0.152 0.000 1.010 285 F HN 0.052 nan 8.300 nan 0.000 0.485 286 D N 0.113 120.541 120.400 0.047 0.000 2.078 286 D HA -0.046 4.596 4.640 0.003 0.000 0.193 286 D C 2.459 178.816 176.300 0.094 0.000 0.990 286 D CA 2.430 56.439 54.000 0.016 0.000 0.827 286 D CB -0.881 39.896 40.800 -0.038 0.000 0.975 286 D HN 0.461 nan 8.370 nan 0.000 0.451 287 K N 0.905 121.348 120.400 0.073 0.000 2.044 287 K HA -0.206 4.116 4.320 0.003 0.000 0.210 287 K C 2.071 178.725 176.600 0.090 0.000 1.049 287 K CA 2.582 58.912 56.287 0.071 0.000 0.927 287 K CB -1.834 30.694 32.500 0.047 0.000 0.713 287 K HN 0.448 nan 8.250 nan 0.000 0.443 288 D N -1.079 119.383 120.400 0.102 0.000 2.097 288 D HA -0.150 4.492 4.640 0.003 0.000 0.195 288 D C 1.900 178.230 176.300 0.051 0.000 0.989 288 D CA 1.518 55.552 54.000 0.058 0.000 0.827 288 D CB -0.586 40.260 40.800 0.076 0.000 0.966 288 D HN 0.731 nan 8.370 nan 0.000 0.456 289 Y N 0.757 121.076 120.300 0.032 0.000 2.036 289 Y HA -0.119 4.433 4.550 0.003 0.000 0.273 289 Y C 3.437 179.390 175.900 0.088 0.000 1.135 289 Y CA 3.658 61.832 58.100 0.124 0.000 1.106 289 Y CB -0.684 37.873 38.460 0.161 0.000 0.976 289 Y HN 0.320 nan 8.280 nan 0.000 0.483 290 Q N 0.471 120.592 119.800 0.534 0.000 2.242 290 Q HA -0.300 4.042 4.340 0.003 0.000 0.211 290 Q C 2.101 178.193 176.000 0.153 0.000 0.992 290 Q CA 3.315 59.330 55.803 0.352 0.000 0.889 290 Q CB -1.599 27.254 28.738 0.192 0.000 0.913 290 Q HN 0.730 nan 8.270 nan 0.000 0.422 291 K N 1.525 121.968 120.400 0.072 0.000 1.967 291 K HA -0.124 4.198 4.320 0.003 0.000 0.212 291 K C 2.223 178.787 176.600 -0.059 0.000 1.044 291 K CA 1.629 57.913 56.287 -0.005 0.000 0.942 291 K CB -0.800 31.678 32.500 -0.036 0.000 0.726 291 K HN 0.734 nan 8.250 nan 0.000 0.440 292 K N 0.009 120.304 120.400 -0.174 0.000 2.362 292 K HA -0.029 4.293 4.320 0.003 0.000 0.202 292 K C 1.298 177.831 176.600 -0.111 0.000 1.045 292 K CA 1.145 57.280 56.287 -0.254 0.000 0.936 292 K CB -0.078 32.019 32.500 -0.671 0.000 0.747 292 K HN 0.293 nan 8.250 nan 0.000 0.467 293 M N 0.182 119.747 119.600 -0.059 0.000 2.576 293 M HA 0.212 4.694 4.480 0.003 0.000 0.322 293 M C -0.143 176.199 176.300 0.071 0.000 1.184 293 M CA -0.274 55.034 55.300 0.015 0.000 0.967 293 M CB 0.444 33.023 32.600 -0.035 0.000 1.372 293 M HN -0.090 nan 8.290 nan 0.000 0.509 294 A N 0.199 123.045 122.820 0.043 0.000 2.454 294 A HA 0.538 4.860 4.320 0.003 0.000 0.260 294 A C 1.376 178.984 177.584 0.040 0.000 1.106 294 A CA 1.012 53.077 52.037 0.047 0.000 0.780 294 A CB -0.174 18.842 19.000 0.027 0.000 1.044 294 A HN 0.874 nan 8.150 nan 0.000 0.498 295 G N 1.152 109.981 108.800 0.049 0.000 2.358 295 G HA2 0.051 4.013 3.960 0.003 0.000 0.224 295 G HA3 0.051 4.013 3.960 0.003 0.000 0.224 295 G C 0.976 175.914 174.900 0.063 0.000 1.073 295 G CA 0.534 45.661 45.100 0.046 0.000 0.635 295 G HN 2.137 nan 8.290 nan 0.000 0.509 296 S N 0.669 116.411 115.700 0.069 0.000 2.558 296 S HA 0.487 4.959 4.470 0.003 0.000 0.291 296 S C 1.404 176.049 174.600 0.075 0.000 1.306 296 S CA 1.680 59.925 58.200 0.075 0.000 1.056 296 S CB 0.081 63.310 63.200 0.049 0.000 0.836 296 S HN 1.663 nan 8.310 nan 0.000 0.504 297 T N 0.787 115.411 114.554 0.117 0.000 3.086 297 T HA 0.328 4.680 4.350 0.003 0.000 0.250 297 T C 0.390 175.046 174.700 -0.073 0.000 1.074 297 T CA -0.367 61.815 62.100 0.137 0.000 0.988 297 T CB -0.289 68.789 68.868 0.349 0.000 0.988 297 T HN 0.376 nan 8.240 nan 0.000 0.530 298 L N 2.893 123.903 121.223 -0.355 0.000 2.416 298 L HA 0.492 4.834 4.340 0.003 0.000 0.272 298 L C -0.403 176.216 176.870 -0.417 0.000 1.161 298 L CA 0.929 55.304 54.840 -0.775 0.000 0.845 298 L CB 0.494 42.152 42.059 -0.668 0.000 1.119 298 L HN 0.185 nan 8.230 nan 0.000 0.464 299 T N 4.854 118.987 114.554 -0.702 0.000 3.041 299 T HA 0.558 4.910 4.350 0.003 0.000 0.321 299 T C -1.183 173.022 174.700 -0.825 0.000 1.184 299 T CA -0.247 61.568 62.100 -0.475 0.000 1.050 299 T CB 0.740 69.418 68.868 -0.317 0.000 1.159 299 T HN 0.208 nan 8.240 nan 0.000 0.469 300 F N 0.834 120.721 119.950 -0.106 0.000 2.551 300 F HA 0.747 5.276 4.527 0.004 0.000 0.316 300 F C 0.741 176.492 175.800 -0.082 0.000 1.089 300 F CA -1.149 56.795 58.000 -0.093 0.000 0.915 300 F CB 1.248 40.293 39.000 0.076 0.000 1.186 300 F HN 0.631 nan 8.300 nan 0.000 0.456 301 R N 0.145 120.718 120.500 0.121 0.000 2.459 301 R HA 0.836 5.178 4.340 0.003 0.000 0.281 301 R C -0.088 176.321 176.300 0.181 0.000 1.050 301 R CA 0.048 56.215 56.100 0.112 0.000 1.055 301 R CB 0.790 31.140 30.300 0.084 0.000 1.045 301 R HN 0.910 nan 8.270 nan 0.000 0.495 302 T N 0.000 114.662 114.554 0.180 0.000 3.816 302 T HA 0.000 4.352 4.350 0.003 0.000 0.228 302 T CA 0.000 62.273 62.100 0.289 0.000 1.349 302 T CB 0.000 69.011 68.868 0.238 0.000 0.612 302 T HN 0.000 nan 8.240 nan 0.000 0.658