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 3h8j_1_A DATA FIRST_RESID 9 DATA SEQUENCE EDYKEGICLI DFSQIALSTA LVNFPDKEKI NLSMVRHLIL NSIKFNVKKA DATA SEQUENCE KTLGYTKIVL CIDNAKSGYW RRDFAYYYKK NRGKAREEST WDWEGYFESS DATA SEQUENCE HKVIDELKAY MPYIVMDIDK YEADDHIAVL VKKFSLEGHK ILIISSDGDF DATA SEQUENCE TQLHKYPNVK QWSPMHKKWV KIKSGSAEID CMTKILKGDK KDNVASVKVR DATA SEQUENCE SDFWFTRVEG ERTPSMKTSI VEAIANDREQ AKVLLTESEY NRYKENLVLI DATA SEQUENCE DFDYIPDNIA SNIVNYYNSY KLPPRGKIYS YFVKAGLSKL TNSINEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.590 176.600 -0.017 0.000 1.382 9 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 9 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 10 D N 0.635 121.020 120.400 -0.025 0.000 2.294 10 D HA 0.163 4.586 4.640 -0.361 0.000 0.250 10 D C 0.484 176.811 176.300 0.046 0.000 1.058 10 D CA -0.369 53.636 54.000 0.008 0.000 0.950 10 D CB 0.824 41.612 40.800 -0.020 0.000 1.158 10 D HN 0.456 nan 8.370 nan 0.000 0.453 11 Y N 1.451 121.722 120.300 -0.050 0.000 2.128 11 Y HA -0.159 4.176 4.550 -0.360 0.000 0.284 11 Y C 0.639 176.505 175.900 -0.056 0.000 1.154 11 Y CA 1.316 59.390 58.100 -0.043 0.000 1.149 11 Y CB 0.312 38.746 38.460 -0.043 0.000 0.976 11 Y HN 0.022 nan 8.280 nan 0.000 0.505 12 K N 3.309 123.648 120.400 -0.102 0.000 2.219 12 K HA 0.060 4.163 4.320 -0.361 0.000 0.280 12 K C -0.224 176.301 176.600 -0.125 0.000 1.104 12 K CA -0.067 56.025 56.287 -0.324 0.000 0.925 12 K CB -0.189 31.967 32.500 -0.574 0.000 1.261 12 K HN 0.576 nan 8.250 nan 0.000 0.445 13 E N 0.887 121.112 120.200 0.042 0.000 2.422 13 E HA 0.156 4.289 4.350 -0.361 0.000 0.260 13 E C 0.290 176.968 176.600 0.130 0.000 1.108 13 E CA -0.547 55.886 56.400 0.054 0.000 0.943 13 E CB 0.454 30.159 29.700 0.008 0.000 0.961 13 E HN 0.396 nan 8.360 nan 0.000 0.443 14 G N 2.018 110.820 108.800 0.004 0.000 2.406 14 G HA2 0.377 4.120 3.960 -0.361 0.000 0.251 14 G HA3 0.377 4.120 3.960 -0.361 0.000 0.251 14 G C -0.399 174.590 174.900 0.148 0.000 1.271 14 G CA -0.604 44.523 45.100 0.044 0.000 0.859 14 G HN 0.500 nan 8.290 nan 0.000 0.540 15 I N 1.065 121.744 120.570 0.181 0.000 2.433 15 I HA 0.252 4.206 4.170 -0.361 0.000 0.292 15 I C -0.275 175.877 176.117 0.059 0.000 1.001 15 I CA -0.688 60.601 61.300 -0.017 0.000 1.119 15 I CB 2.144 39.883 38.000 -0.436 0.000 1.289 15 I HN 0.447 nan 8.210 nan 0.000 0.438 16 C N 8.034 127.344 119.300 0.017 0.000 2.281 16 C HA 0.590 4.834 4.460 -0.361 0.000 0.325 16 C C -0.222 174.750 174.990 -0.030 0.000 1.282 16 C CA -0.550 58.433 59.018 -0.059 0.000 1.640 16 C CB -0.528 27.180 27.740 -0.053 0.000 2.288 16 C HN 0.644 nan 8.230 nan 0.000 0.507 17 L N 7.723 128.923 121.223 -0.038 0.000 2.265 17 L HA 0.536 4.659 4.340 -0.361 0.000 0.289 17 L C -0.058 176.803 176.870 -0.014 0.000 1.033 17 L CA -0.139 54.693 54.840 -0.014 0.000 0.814 17 L CB 0.973 43.010 42.059 -0.036 0.000 1.203 17 L HN 0.557 nan 8.230 nan 0.000 0.423 18 I N 2.494 123.082 120.570 0.029 0.000 2.336 18 I HA 0.131 4.085 4.170 -0.361 0.000 0.292 18 I C 0.067 176.284 176.117 0.166 0.000 0.991 18 I CA -0.440 60.916 61.300 0.094 0.000 1.227 18 I CB 1.571 39.632 38.000 0.102 0.000 1.366 18 I HN 0.516 nan 8.210 nan 0.000 0.466 19 D N 5.772 126.279 120.400 0.180 0.000 2.600 19 D HA -0.027 4.397 4.640 -0.361 0.000 0.226 19 D C 0.657 177.098 176.300 0.235 0.000 1.119 19 D CA 0.185 54.318 54.000 0.222 0.000 1.051 19 D CB 0.007 40.956 40.800 0.249 0.000 1.106 19 D HN 0.407 nan 8.370 nan 0.000 0.491 20 F N 1.293 121.312 119.950 0.115 0.000 2.270 20 F HA -0.059 4.248 4.527 -0.368 0.000 0.295 20 F C 2.208 178.087 175.800 0.132 0.000 1.087 20 F CA 0.652 58.715 58.000 0.105 0.000 1.365 20 F CB 0.016 39.066 39.000 0.083 0.000 1.056 20 F HN 0.125 nan 8.300 nan 0.000 0.506 21 S N 0.048 115.798 115.700 0.082 0.000 2.370 21 S HA -0.265 3.989 4.470 -0.361 0.000 0.226 21 S C 1.867 176.457 174.600 -0.016 0.000 1.033 21 S CA 1.482 59.705 58.200 0.039 0.000 1.011 21 S CB -0.415 62.905 63.200 0.199 0.000 0.852 21 S HN 0.395 nan 8.310 nan 0.000 0.457 22 Q N 1.153 120.966 119.800 0.021 0.000 2.119 22 Q HA 0.082 4.206 4.340 -0.361 0.000 0.201 22 Q C 1.842 177.789 176.000 -0.088 0.000 0.972 22 Q CA 1.309 57.115 55.803 0.005 0.000 0.847 22 Q CB -0.466 28.300 28.738 0.046 0.000 0.903 22 Q HN 0.592 nan 8.270 nan 0.000 0.433 23 I N -0.218 120.265 120.570 -0.145 0.000 2.179 23 I HA -0.280 3.673 4.170 -0.361 0.000 0.242 23 I C 2.151 178.107 176.117 -0.268 0.000 1.088 23 I CA 1.070 62.258 61.300 -0.187 0.000 1.357 23 I CB -0.526 37.394 38.000 -0.133 0.000 1.051 23 I HN 0.226 nan 8.210 nan 0.000 0.409 24 A N 0.699 123.250 122.820 -0.448 0.000 1.877 24 A HA -0.222 3.881 4.320 -0.361 0.000 0.216 24 A C 2.250 179.754 177.584 -0.135 0.000 1.186 24 A CA 1.616 53.467 52.037 -0.309 0.000 0.620 24 A CB -0.835 17.941 19.000 -0.374 0.000 0.822 24 A HN 0.389 nan 8.150 nan 0.000 0.443 25 L N -0.041 121.119 121.223 -0.105 0.000 2.046 25 L HA -0.079 4.044 4.340 -0.361 0.000 0.208 25 L C 2.461 179.137 176.870 -0.322 0.000 1.077 25 L CA 2.573 57.281 54.840 -0.219 0.000 0.747 25 L CB -0.761 41.245 42.059 -0.087 0.000 0.896 25 L HN 0.280 nan 8.230 nan 0.000 0.432 26 S N -0.965 114.594 115.700 -0.235 0.000 2.368 26 S HA -0.182 4.072 4.470 -0.361 0.000 0.225 26 S C 1.779 176.211 174.600 -0.280 0.000 1.030 26 S CA 1.747 59.799 58.200 -0.246 0.000 0.999 26 S CB -0.559 62.529 63.200 -0.186 0.000 0.844 26 S HN 0.613 nan 8.310 nan 0.000 0.459 27 T N 2.245 116.643 114.554 -0.260 0.000 2.777 27 T HA 0.005 4.138 4.350 -0.361 0.000 0.266 27 T C 2.138 176.610 174.700 -0.380 0.000 1.040 27 T CA 1.146 63.082 62.100 -0.273 0.000 1.141 27 T CB -0.448 68.288 68.868 -0.220 0.000 0.868 27 T HN 0.457 nan 8.240 nan 0.000 0.444 28 A N 1.260 123.822 122.820 -0.430 0.000 1.933 28 A HA 0.057 4.160 4.320 -0.361 0.000 0.218 28 A C 2.223 179.550 177.584 -0.427 0.000 1.175 28 A CA 1.079 52.749 52.037 -0.613 0.000 0.628 28 A CB -0.812 17.983 19.000 -0.342 0.000 0.814 28 A HN 0.481 nan 8.150 nan 0.000 0.444 29 L N -0.605 120.286 121.223 -0.553 0.000 2.362 29 L HA -0.108 4.015 4.340 -0.361 0.000 0.219 29 L C 2.183 178.813 176.870 -0.399 0.000 1.134 29 L CA 0.478 54.887 54.840 -0.719 0.000 0.807 29 L CB -0.189 41.396 42.059 -0.791 0.000 0.927 29 L HN 0.261 nan 8.230 nan 0.000 0.447 30 V N -0.797 118.931 119.914 -0.309 0.000 2.575 30 V HA -0.076 3.827 4.120 -0.361 0.000 0.242 30 V C 1.875 177.875 176.094 -0.156 0.000 1.045 30 V CA 1.194 63.369 62.300 -0.209 0.000 1.065 30 V CB -0.296 31.409 31.823 -0.197 0.000 0.717 30 V HN 0.402 nan 8.190 nan 0.000 0.467 31 N N -0.380 118.172 118.700 -0.246 0.000 2.300 31 N HA 0.029 4.553 4.740 -0.361 0.000 0.179 31 N C 0.122 175.651 175.510 0.033 0.000 1.016 31 N CA 0.651 53.582 53.050 -0.199 0.000 0.876 31 N CB -0.108 38.154 38.487 -0.375 0.000 0.979 31 N HN 0.324 nan 8.380 nan 0.000 0.432 32 F N 2.373 122.383 119.950 0.100 0.000 2.405 32 F HA 0.394 4.701 4.527 -0.366 0.000 0.355 32 F C -1.783 174.133 175.800 0.193 0.000 1.121 32 F CA -3.696 54.372 58.000 0.114 0.000 1.112 32 F CB 0.373 39.424 39.000 0.085 0.000 1.126 32 F HN -0.123 nan 8.300 nan 0.000 0.481 33 P HA 0.041 nan 4.420 nan 0.000 0.271 33 P C -0.295 177.110 177.300 0.175 0.000 1.218 33 P CA -0.290 62.914 63.100 0.174 0.000 0.780 33 P CB 0.966 32.715 31.700 0.082 0.000 0.901 34 D N 1.617 122.143 120.400 0.211 0.000 2.406 34 D HA -0.035 4.388 4.640 -0.361 0.000 0.234 34 D C 0.640 176.971 176.300 0.052 0.000 1.196 34 D CA 0.664 54.773 54.000 0.181 0.000 0.881 34 D CB 0.045 40.935 40.800 0.151 0.000 1.205 34 D HN 0.309 nan 8.370 nan 0.000 0.453 35 K N -0.158 120.255 120.400 0.022 0.000 3.077 35 K HA -0.269 3.834 4.320 -0.361 0.000 0.264 35 K C -0.276 176.298 176.600 -0.045 0.000 1.008 35 K CA 0.707 56.990 56.287 -0.007 0.000 0.740 35 K CB -1.111 31.398 32.500 0.016 0.000 1.273 35 K HN 0.594 nan 8.250 nan 0.000 0.477 36 E N 1.028 121.167 120.200 -0.102 0.000 2.321 36 E HA 0.208 4.341 4.350 -0.361 0.000 0.278 36 E C -0.970 175.508 176.600 -0.204 0.000 0.902 36 E CA -1.039 55.285 56.400 -0.127 0.000 0.758 36 E CB 1.497 31.129 29.700 -0.113 0.000 1.213 36 E HN 0.188 nan 8.360 nan 0.000 0.426 37 K N 5.238 125.535 120.400 -0.172 0.000 2.447 37 K HA 0.091 4.194 4.320 -0.361 0.000 0.281 37 K C -0.630 175.798 176.600 -0.286 0.000 1.031 37 K CA -0.014 56.154 56.287 -0.198 0.000 1.019 37 K CB 0.345 32.766 32.500 -0.132 0.000 0.918 37 K HN 0.497 nan 8.250 nan 0.000 0.476 38 I N 5.258 125.611 120.570 -0.361 0.000 2.297 38 I HA 0.048 4.002 4.170 -0.361 0.000 0.291 38 I C -0.037 175.890 176.117 -0.317 0.000 1.033 38 I CA -0.827 60.187 61.300 -0.477 0.000 1.253 38 I CB 0.782 38.423 38.000 -0.598 0.000 1.396 38 I HN 0.754 nan 8.210 nan 0.000 0.476 39 N N 5.535 124.059 118.700 -0.292 0.000 2.502 39 N HA 0.223 4.747 4.740 -0.361 0.000 0.280 39 N C 0.555 175.992 175.510 -0.121 0.000 1.223 39 N CA -0.853 52.097 53.050 -0.166 0.000 0.966 39 N CB 0.764 39.176 38.487 -0.125 0.000 1.203 39 N HN 0.363 nan 8.380 nan 0.000 0.565 40 L N -0.064 121.124 121.223 -0.058 0.000 2.042 40 L HA -0.098 4.025 4.340 -0.361 0.000 0.210 40 L C 2.123 179.000 176.870 0.011 0.000 1.076 40 L CA 1.887 56.718 54.840 -0.016 0.000 0.749 40 L CB -1.265 40.798 42.059 0.007 0.000 0.893 40 L HN 0.816 nan 8.230 nan 0.000 0.432 41 S N -1.262 114.449 115.700 0.017 0.000 2.368 41 S HA -0.203 4.051 4.470 -0.361 0.000 0.224 41 S C 2.030 176.738 174.600 0.181 0.000 1.029 41 S CA 1.541 59.792 58.200 0.086 0.000 0.988 41 S CB -0.211 63.050 63.200 0.101 0.000 0.838 41 S HN 0.506 nan 8.310 nan 0.000 0.462 42 M N 0.546 120.179 119.600 0.054 0.000 2.082 42 M HA -0.108 4.155 4.480 -0.361 0.000 0.258 42 M C 2.099 178.537 176.300 0.230 0.000 1.069 42 M CA 1.617 56.940 55.300 0.038 0.000 1.102 42 M CB -0.563 31.813 32.600 -0.373 0.000 1.336 42 M HN 0.220 nan 8.290 nan 0.000 0.404 43 V N -0.231 119.763 119.914 0.133 0.000 2.453 43 V HA -0.221 3.682 4.120 -0.361 0.000 0.247 43 V C 2.351 178.571 176.094 0.210 0.000 1.048 43 V CA 1.714 64.154 62.300 0.234 0.000 1.049 43 V CB -0.848 31.010 31.823 0.059 0.000 0.672 43 V HN 0.453 nan 8.190 nan 0.000 0.457 44 R N -0.826 119.756 120.500 0.138 0.000 2.073 44 R HA -0.170 3.953 4.340 -0.361 0.000 0.234 44 R C 2.464 178.806 176.300 0.070 0.000 1.134 44 R CA 1.653 57.809 56.100 0.093 0.000 0.952 44 R CB -0.346 29.954 30.300 -0.000 0.000 0.850 44 R HN 0.566 nan 8.270 nan 0.000 0.433 45 H N 0.564 119.686 119.070 0.086 0.000 2.319 45 H HA -0.188 4.151 4.556 -0.361 0.000 0.299 45 H C 2.204 177.611 175.328 0.131 0.000 1.092 45 H CA 1.922 58.013 56.048 0.072 0.000 1.302 45 H CB -0.256 29.543 29.762 0.061 0.000 1.373 45 H HN 0.259 nan 8.280 nan 0.000 0.497 46 L N 0.511 121.925 121.223 0.319 0.000 2.017 46 L HA -0.150 3.973 4.340 -0.361 0.000 0.208 46 L C 2.405 179.420 176.870 0.243 0.000 1.073 46 L CA 1.135 56.118 54.840 0.239 0.000 0.745 46 L CB -0.339 41.862 42.059 0.237 0.000 0.894 46 L HN 0.117 nan 8.230 nan 0.000 0.432 47 I N -0.477 120.267 120.570 0.290 0.000 2.179 47 I HA -0.333 3.620 4.170 -0.361 0.000 0.242 47 I C 2.363 178.728 176.117 0.414 0.000 1.088 47 I CA 1.394 62.938 61.300 0.405 0.000 1.357 47 I CB -0.193 38.049 38.000 0.402 0.000 1.051 47 I HN 0.297 nan 8.210 nan 0.000 0.409 48 L N 0.286 121.695 121.223 0.310 0.000 2.093 48 L HA -0.186 3.937 4.340 -0.361 0.000 0.208 48 L C 2.256 179.360 176.870 0.389 0.000 1.085 48 L CA 1.016 56.066 54.840 0.350 0.000 0.755 48 L CB -0.669 41.488 42.059 0.163 0.000 0.904 48 L HN 0.298 nan 8.230 nan 0.000 0.435 49 N N -0.687 118.179 118.700 0.278 0.000 2.120 49 N HA -0.193 4.331 4.740 -0.361 0.000 0.188 49 N C 2.074 177.721 175.510 0.229 0.000 1.024 49 N CA 1.628 54.813 53.050 0.225 0.000 0.852 49 N CB -0.341 38.243 38.487 0.161 0.000 1.003 49 N HN 0.159 nan 8.380 nan 0.000 0.424 50 S N 0.490 116.350 115.700 0.266 0.000 2.368 50 S HA 0.075 4.328 4.470 -0.361 0.000 0.224 50 S C 2.011 176.835 174.600 0.373 0.000 1.029 50 S CA 0.398 58.781 58.200 0.306 0.000 0.988 50 S CB -0.178 63.211 63.200 0.315 0.000 0.838 50 S HN 0.203 nan 8.310 nan 0.000 0.462 51 I N 1.295 122.072 120.570 0.346 0.000 2.163 51 I HA -0.209 3.744 4.170 -0.361 0.000 0.243 51 I C 2.625 178.774 176.117 0.054 0.000 1.085 51 I CA 1.539 62.915 61.300 0.127 0.000 1.347 51 I CB -0.332 37.720 38.000 0.087 0.000 1.044 51 I HN 0.340 nan 8.210 nan 0.000 0.408 52 K N 0.787 121.210 120.400 0.039 0.000 2.032 52 K HA -0.259 3.845 4.320 -0.361 0.000 0.209 52 K C 2.222 178.770 176.600 -0.086 0.000 1.048 52 K CA 1.829 57.947 56.287 -0.283 0.000 0.927 52 K CB -0.271 32.017 32.500 -0.354 0.000 0.712 52 K HN 0.184 nan 8.250 nan 0.000 0.441 53 F N 1.700 121.614 119.950 -0.060 0.000 2.102 53 F HA -0.177 4.132 4.527 -0.362 0.000 0.298 53 F C 1.833 177.621 175.800 -0.021 0.000 1.105 53 F CA 1.597 59.581 58.000 -0.028 0.000 1.239 53 F CB -0.116 38.893 39.000 0.015 0.000 0.991 53 F HN 0.123 nan 8.300 nan 0.000 0.474 54 N N 0.078 118.815 118.700 0.061 0.000 2.354 54 N HA -0.081 4.443 4.740 -0.361 0.000 0.179 54 N C 1.936 177.374 175.510 -0.120 0.000 1.021 54 N CA 1.151 54.185 53.050 -0.027 0.000 0.887 54 N CB -0.014 38.577 38.487 0.173 0.000 0.974 54 N HN 0.234 nan 8.380 nan 0.000 0.437 55 V N 1.868 121.706 119.914 -0.127 0.000 2.358 55 V HA -0.173 3.731 4.120 -0.361 0.000 0.246 55 V C 2.534 178.551 176.094 -0.128 0.000 1.047 55 V CA 1.347 63.574 62.300 -0.123 0.000 1.035 55 V CB -0.395 31.369 31.823 -0.099 0.000 0.658 55 V HN 0.279 nan 8.190 nan 0.000 0.452 56 K N 0.413 120.703 120.400 -0.184 0.000 2.063 56 K HA -0.297 3.806 4.320 -0.361 0.000 0.208 56 K C 2.243 178.706 176.600 -0.227 0.000 1.048 56 K CA 1.951 58.123 56.287 -0.192 0.000 0.928 56 K CB -0.102 32.263 32.500 -0.225 0.000 0.713 56 K HN 0.250 nan 8.250 nan 0.000 0.442 57 K N 0.787 120.989 120.400 -0.330 0.000 2.026 57 K HA -0.084 4.020 4.320 -0.361 0.000 0.208 57 K C 1.804 178.270 176.600 -0.224 0.000 1.048 57 K CA 1.706 57.778 56.287 -0.359 0.000 0.929 57 K CB -0.580 31.656 32.500 -0.440 0.000 0.713 57 K HN 0.252 nan 8.250 nan 0.000 0.439 58 A N 0.784 123.521 122.820 -0.138 0.000 1.877 58 A HA -0.199 3.904 4.320 -0.361 0.000 0.216 58 A C 2.009 179.627 177.584 0.055 0.000 1.186 58 A CA 2.056 54.078 52.037 -0.026 0.000 0.620 58 A CB -0.505 18.487 19.000 -0.013 0.000 0.822 58 A HN 0.388 nan 8.150 nan 0.000 0.443 59 K N -0.591 119.808 120.400 -0.002 0.000 2.097 59 K HA -0.121 3.983 4.320 -0.361 0.000 0.206 59 K C 2.262 178.857 176.600 -0.008 0.000 1.049 59 K CA 1.827 58.119 56.287 0.008 0.000 0.933 59 K CB -0.396 32.097 32.500 -0.011 0.000 0.717 59 K HN 0.752 nan 8.250 nan 0.000 0.442 60 T N -0.298 114.228 114.554 -0.046 0.000 2.821 60 T HA -0.059 4.074 4.350 -0.361 0.000 0.267 60 T C 1.822 176.510 174.700 -0.020 0.000 1.046 60 T CA 0.775 62.843 62.100 -0.052 0.000 1.139 60 T CB -0.282 68.527 68.868 -0.098 0.000 0.871 60 T HN 0.079 nan 8.240 nan 0.000 0.454 61 L N 0.744 121.979 121.223 0.020 0.000 2.465 61 L HA 0.275 4.398 4.340 -0.361 0.000 0.224 61 L C 2.011 178.959 176.870 0.131 0.000 1.145 61 L CA 0.733 55.652 54.840 0.132 0.000 0.834 61 L CB -0.520 41.678 42.059 0.231 0.000 0.944 61 L HN 0.700 nan 8.230 nan 0.000 0.451 62 G N -1.258 107.570 108.800 0.046 0.000 2.138 62 G HA2 -0.265 3.478 3.960 -0.361 0.000 0.193 62 G HA3 -0.265 3.478 3.960 -0.361 0.000 0.193 62 G C -0.269 174.449 174.900 -0.303 0.000 0.998 62 G CA -0.658 44.359 45.100 -0.139 0.000 0.668 62 G HN 0.263 nan 8.290 nan 0.000 0.516 63 Y N 0.805 121.099 120.300 -0.010 0.000 2.331 63 Y HA 0.506 4.840 4.550 -0.360 0.000 0.338 63 Y C 1.642 177.531 175.900 -0.017 0.000 0.976 63 Y CA -0.030 58.064 58.100 -0.010 0.000 1.137 63 Y CB 1.937 40.396 38.460 -0.003 0.000 1.172 63 Y HN 0.196 nan 8.280 nan 0.000 0.478 64 T N -1.767 112.837 114.554 0.083 0.000 3.018 64 T HA 0.105 4.239 4.350 -0.361 0.000 0.246 64 T C 0.497 175.227 174.700 0.050 0.000 1.026 64 T CA -0.214 61.915 62.100 0.048 0.000 1.081 64 T CB 0.099 68.973 68.868 0.010 0.000 0.970 64 T HN 0.178 nan 8.240 nan 0.000 0.475 65 K N 2.327 122.746 120.400 0.031 0.000 2.310 65 K HA 0.349 4.453 4.320 -0.361 0.000 0.290 65 K C -0.847 175.769 176.600 0.027 0.000 1.077 65 K CA -0.750 55.538 56.287 0.002 0.000 0.922 65 K CB -0.124 32.325 32.500 -0.085 0.000 1.057 65 K HN 0.233 nan 8.250 nan 0.000 0.479 66 I N 5.758 126.371 120.570 0.072 0.000 2.321 66 I HA 0.258 4.211 4.170 -0.361 0.000 0.291 66 I C -0.513 175.642 176.117 0.062 0.000 0.998 66 I CA -0.935 60.404 61.300 0.065 0.000 1.227 66 I CB 1.299 39.356 38.000 0.094 0.000 1.368 66 I HN 0.238 nan 8.210 nan 0.000 0.466 67 V N 7.318 127.248 119.914 0.026 0.000 2.407 67 V HA 0.391 4.294 4.120 -0.361 0.000 0.291 67 V C 0.137 176.229 176.094 -0.004 0.000 1.018 67 V CA -0.635 61.689 62.300 0.040 0.000 0.842 67 V CB 2.067 33.959 31.823 0.116 0.000 0.996 67 V HN 0.439 nan 8.190 nan 0.000 0.426 68 L N 4.352 125.554 121.223 -0.035 0.000 2.261 68 L HA 0.408 4.531 4.340 -0.361 0.000 0.289 68 L C -0.317 176.574 176.870 0.035 0.000 1.059 68 L CA -0.152 54.662 54.840 -0.043 0.000 0.816 68 L CB 0.898 42.856 42.059 -0.167 0.000 1.191 68 L HN 0.607 nan 8.230 nan 0.000 0.431 69 C N 5.061 124.426 119.300 0.109 0.000 2.285 69 C HA 0.534 4.778 4.460 -0.361 0.000 0.335 69 C C 0.396 175.529 174.990 0.239 0.000 1.267 69 C CA -0.757 58.342 59.018 0.135 0.000 1.762 69 C CB 0.077 27.921 27.740 0.174 0.000 2.365 69 C HN 0.458 nan 8.230 nan 0.000 0.527 70 I N 2.885 123.593 120.570 0.230 0.000 2.441 70 I HA 0.295 4.248 4.170 -0.361 0.000 0.295 70 I C -0.012 176.291 176.117 0.309 0.000 0.994 70 I CA -0.282 61.180 61.300 0.269 0.000 1.144 70 I CB 1.372 39.501 38.000 0.214 0.000 1.314 70 I HN 0.574 nan 8.210 nan 0.000 0.445 71 D N 4.865 125.431 120.400 0.276 0.000 2.316 71 D HA 0.132 4.555 4.640 -0.361 0.000 0.245 71 D C -0.113 176.321 176.300 0.223 0.000 1.171 71 D CA 0.172 54.326 54.000 0.258 0.000 0.856 71 D CB 1.066 42.016 40.800 0.249 0.000 1.090 71 D HN 0.303 nan 8.370 nan 0.000 0.476 72 N N 1.447 120.270 118.700 0.205 0.000 2.573 72 N HA 0.298 4.821 4.740 -0.361 0.000 0.262 72 N C -0.945 174.585 175.510 0.032 0.000 1.029 72 N CA -0.567 52.592 53.050 0.181 0.000 0.882 72 N CB 1.313 39.935 38.487 0.226 0.000 1.204 72 N HN 0.263 nan 8.380 nan 0.000 0.519 73 A N 3.558 126.318 122.820 -0.100 0.000 2.630 73 A HA 0.134 4.238 4.320 -0.361 0.000 0.290 73 A C 1.664 179.091 177.584 -0.261 0.000 1.267 73 A CA -0.375 51.435 52.037 -0.377 0.000 0.950 73 A CB -0.112 18.508 19.000 -0.634 0.000 1.144 73 A HN 0.682 nan 8.150 nan 0.000 0.527 74 K N 0.073 120.404 120.400 -0.116 0.000 2.074 74 K HA -0.110 3.993 4.320 -0.361 0.000 0.209 74 K C 0.847 177.373 176.600 -0.124 0.000 1.048 74 K CA 2.006 58.217 56.287 -0.127 0.000 0.926 74 K CB -0.033 32.335 32.500 -0.220 0.000 0.713 74 K HN 0.381 nan 8.250 nan 0.000 0.444 75 S N -0.457 115.178 115.700 -0.109 0.000 2.602 75 S HA 0.323 4.576 4.470 -0.361 0.000 0.240 75 S C 0.125 174.675 174.600 -0.084 0.000 0.992 75 S CA -0.103 58.054 58.200 -0.071 0.000 0.971 75 S CB 1.145 64.328 63.200 -0.027 0.000 0.855 75 S HN 0.722 nan 8.310 nan 0.000 0.481 76 G N 1.219 109.897 108.800 -0.203 0.000 2.501 76 G HA2 -0.120 3.624 3.960 -0.361 0.000 0.213 76 G HA3 -0.120 3.624 3.960 -0.361 0.000 0.213 76 G C -1.475 173.113 174.900 -0.520 0.000 1.158 76 G CA -0.855 44.082 45.100 -0.271 0.000 1.079 76 G HN 0.308 nan 8.290 nan 0.000 0.586 77 Y N 0.099 120.406 120.300 0.012 0.000 2.504 77 Y HA 0.461 4.824 4.550 -0.311 0.000 0.344 77 Y C 1.208 177.051 175.900 -0.096 0.000 1.023 77 Y CA -0.553 57.512 58.100 -0.058 0.000 1.020 77 Y CB 1.136 39.566 38.460 -0.051 0.000 1.282 77 Y HN 0.852 nan 8.280 nan 0.000 0.454 78 W N 1.700 123.008 121.300 0.012 0.000 2.374 78 W HA -0.088 4.350 4.660 -0.370 0.000 0.288 78 W C 0.721 177.187 176.519 -0.090 0.000 1.218 78 W CA 1.254 58.543 57.345 -0.092 0.000 1.245 78 W CB -0.400 28.890 29.460 -0.283 0.000 1.126 78 W HN 0.623 nan 8.180 nan 0.000 0.545 79 R N 0.718 120.678 120.500 -0.900 0.000 2.148 79 R HA -0.090 4.034 4.340 -0.361 0.000 0.227 79 R C 2.552 178.583 176.300 -0.450 0.000 1.103 79 R CA 1.548 57.041 56.100 -1.013 0.000 0.983 79 R CB -0.412 28.763 30.300 -1.875 0.000 0.874 79 R HN 0.179 nan 8.270 nan 0.000 0.451 80 R N 0.747 121.123 120.500 -0.207 0.000 2.119 80 R HA -0.090 4.033 4.340 -0.361 0.000 0.222 80 R C 0.899 177.203 176.300 0.007 0.000 1.088 80 R CA 1.350 57.425 56.100 -0.043 0.000 0.984 80 R CB 0.126 30.514 30.300 0.147 0.000 0.884 80 R HN 0.077 nan 8.270 nan 0.000 0.447 81 D N -0.058 120.383 120.400 0.068 0.000 2.218 81 D HA -0.180 4.244 4.640 -0.361 0.000 0.204 81 D C 1.320 177.690 176.300 0.117 0.000 0.976 81 D CA 0.978 55.039 54.000 0.102 0.000 0.853 81 D CB -0.120 40.766 40.800 0.142 0.000 0.939 81 D HN 0.265 nan 8.370 nan 0.000 0.481 82 F N 0.613 120.537 119.950 -0.042 0.000 2.262 82 F HA 0.269 4.577 4.527 -0.365 0.000 0.292 82 F C 0.363 176.106 175.800 -0.096 0.000 1.081 82 F CA 0.535 58.508 58.000 -0.046 0.000 1.355 82 F CB 0.396 39.368 39.000 -0.046 0.000 1.069 82 F HN -0.154 nan 8.300 nan 0.000 0.506 83 A N 0.027 122.721 122.820 -0.209 0.000 2.545 83 A HA 0.315 4.419 4.320 -0.361 0.000 0.300 83 A C 0.029 177.267 177.584 -0.576 0.000 1.252 83 A CA -0.465 51.268 52.037 -0.507 0.000 0.753 83 A CB -1.043 17.571 19.000 -0.643 0.000 1.144 83 A HN 0.586 nan 8.150 nan 0.000 0.457 84 Y N 1.639 121.726 120.300 -0.355 0.000 2.298 84 Y HA -0.344 3.987 4.550 -0.364 0.000 0.287 84 Y C 1.441 177.162 175.900 -0.298 0.000 1.164 84 Y CA 2.187 60.147 58.100 -0.233 0.000 1.229 84 Y CB -0.870 37.514 38.460 -0.126 0.000 0.977 84 Y HN 0.738 nan 8.280 nan 0.000 0.538 85 Y N -1.955 117.707 120.300 -1.062 0.000 2.544 85 Y HA 0.074 4.409 4.550 -0.357 0.000 0.286 85 Y C 0.746 176.404 175.900 -0.403 0.000 1.141 85 Y CA -1.327 56.170 58.100 -1.005 0.000 1.299 85 Y CB -1.433 36.487 38.460 -0.901 0.000 1.030 85 Y HN 0.124 nan 8.280 nan 0.000 0.543 86 Y N 4.216 124.073 120.300 -0.738 0.000 2.802 86 Y HA -0.008 4.321 4.550 -0.368 0.000 0.333 86 Y C 0.994 176.678 175.900 -0.360 0.000 1.244 86 Y CA -0.036 57.784 58.100 -0.468 0.000 1.558 86 Y CB 0.087 38.227 38.460 -0.534 0.000 1.233 86 Y HN 0.379 nan 8.280 nan 0.000 0.547 87 K N 2.865 122.824 120.400 -0.735 0.000 3.130 87 K HA -0.313 3.791 4.320 -0.361 0.000 0.282 87 K C 0.916 177.338 176.600 -0.296 0.000 1.145 87 K CA 1.047 56.935 56.287 -0.664 0.000 0.831 87 K CB -0.419 31.411 32.500 -1.117 0.000 1.226 87 K HN 0.663 nan 8.250 nan 0.000 0.478 88 K N 0.320 120.614 120.400 -0.178 0.000 2.288 88 K HA -0.104 4.000 4.320 -0.361 0.000 0.201 88 K C 1.425 178.056 176.600 0.051 0.000 1.048 88 K CA 1.804 58.059 56.287 -0.053 0.000 0.956 88 K CB -0.215 32.192 32.500 -0.155 0.000 0.746 88 K HN 0.672 nan 8.250 nan 0.000 0.461 89 N N 0.533 119.246 118.700 0.021 0.000 2.289 89 N HA -0.151 4.372 4.740 -0.361 0.000 0.184 89 N C 1.735 177.211 175.510 -0.057 0.000 1.016 89 N CA 0.658 53.710 53.050 0.002 0.000 0.872 89 N CB -0.126 38.330 38.487 -0.052 0.000 0.973 89 N HN 0.088 nan 8.380 nan 0.000 0.433 90 R N 0.273 120.713 120.500 -0.099 0.000 2.062 90 R HA 0.022 4.146 4.340 -0.361 0.000 0.229 90 R C 2.689 178.915 176.300 -0.122 0.000 1.128 90 R CA 1.362 57.389 56.100 -0.122 0.000 0.960 90 R CB -0.726 29.492 30.300 -0.137 0.000 0.855 90 R HN 0.384 nan 8.270 nan 0.000 0.432 91 G N 1.675 110.429 108.800 -0.077 0.000 2.442 91 G HA2 -0.317 3.426 3.960 -0.361 0.000 0.219 91 G HA3 -0.317 3.426 3.960 -0.361 0.000 0.219 91 G C 1.378 176.245 174.900 -0.054 0.000 1.141 91 G CA 0.730 45.789 45.100 -0.067 0.000 0.763 91 G HN 0.252 nan 8.290 nan 0.000 0.554 92 K N 0.478 120.869 120.400 -0.014 0.000 2.074 92 K HA -0.087 4.016 4.320 -0.361 0.000 0.209 92 K C 2.779 179.357 176.600 -0.036 0.000 1.048 92 K CA 1.397 57.684 56.287 -0.000 0.000 0.926 92 K CB -0.294 32.220 32.500 0.022 0.000 0.713 92 K HN 0.247 nan 8.250 nan 0.000 0.444 93 A N 0.995 123.770 122.820 -0.074 0.000 1.898 93 A HA -0.141 3.962 4.320 -0.361 0.000 0.216 93 A C 2.037 179.554 177.584 -0.110 0.000 1.181 93 A CA 1.442 53.429 52.037 -0.084 0.000 0.620 93 A CB -0.369 18.569 19.000 -0.104 0.000 0.819 93 A HN 0.314 nan 8.150 nan 0.000 0.442 94 R N -0.420 119.938 120.500 -0.236 0.000 2.115 94 R HA -0.051 4.073 4.340 -0.361 0.000 0.226 94 R C 2.034 178.276 176.300 -0.096 0.000 1.100 94 R CA 1.214 57.082 56.100 -0.387 0.000 0.980 94 R CB -0.261 29.547 30.300 -0.819 0.000 0.875 94 R HN 0.664 nan 8.270 nan 0.000 0.445 95 E N 0.742 120.918 120.200 -0.040 0.000 2.114 95 E HA -0.262 3.872 4.350 -0.361 0.000 0.199 95 E C 1.719 178.359 176.600 0.066 0.000 1.008 95 E CA 1.830 58.251 56.400 0.034 0.000 0.810 95 E CB 0.039 29.756 29.700 0.028 0.000 0.739 95 E HN 0.458 nan 8.360 nan 0.000 0.456 96 E N 0.625 120.857 120.200 0.054 0.000 2.015 96 E HA -0.064 4.069 4.350 -0.361 0.000 0.191 96 E C 1.093 177.765 176.600 0.119 0.000 0.991 96 E CA 0.321 56.763 56.400 0.070 0.000 0.802 96 E CB -0.182 29.547 29.700 0.047 0.000 0.759 96 E HN -0.055 nan 8.360 nan 0.000 0.447 97 S N -0.095 115.706 115.700 0.168 0.000 2.574 97 S HA -0.139 4.114 4.470 -0.361 0.000 0.302 97 S C 0.933 175.694 174.600 0.268 0.000 1.270 97 S CA 0.654 59.015 58.200 0.268 0.000 1.040 97 S CB 0.538 64.037 63.200 0.498 0.000 0.767 97 S HN 0.265 nan 8.310 nan 0.000 0.494 98 T N 4.154 118.851 114.554 0.238 0.000 3.069 98 T HA 0.141 4.274 4.350 -0.361 0.000 0.252 98 T C -0.124 174.700 174.700 0.207 0.000 1.053 98 T CA -0.455 61.756 62.100 0.185 0.000 0.964 98 T CB -0.166 68.775 68.868 0.121 0.000 1.005 98 T HN 0.574 nan 8.240 nan 0.000 0.532 99 W N 2.250 123.586 121.300 0.061 0.000 2.202 99 W HA 0.331 4.769 4.660 -0.370 0.000 0.332 99 W C 0.115 176.588 176.519 -0.077 0.000 1.263 99 W CA -0.882 56.410 57.345 -0.089 0.000 1.223 99 W CB 0.598 29.893 29.460 -0.274 0.000 1.128 99 W HN -0.003 nan 8.180 nan 0.000 0.573 100 D N 4.537 124.572 120.400 -0.607 0.000 2.688 100 D HA -0.001 4.422 4.640 -0.361 0.000 0.228 100 D C 0.755 176.816 176.300 -0.399 0.000 1.116 100 D CA 0.008 53.762 54.000 -0.411 0.000 1.023 100 D CB -0.502 40.028 40.800 -0.449 0.000 1.100 100 D HN 0.442 nan 8.370 nan 0.000 0.487 101 W N 0.953 122.244 121.300 -0.015 0.000 2.321 101 W HA -0.155 4.279 4.660 -0.377 0.000 0.306 101 W C 2.317 178.908 176.519 0.119 0.000 1.217 101 W CA 1.060 58.466 57.345 0.101 0.000 1.257 101 W CB -0.140 29.495 29.460 0.292 0.000 1.145 101 W HN 0.368 nan 8.180 nan 0.000 0.509 102 E N -0.030 120.399 120.200 0.382 0.000 2.058 102 E HA -0.185 3.949 4.350 -0.361 0.000 0.194 102 E C 2.455 179.177 176.600 0.202 0.000 0.997 102 E CA 1.699 58.292 56.400 0.322 0.000 0.801 102 E CB -0.714 29.115 29.700 0.214 0.000 0.746 102 E HN 0.246 nan 8.360 nan 0.000 0.450 103 G N -0.181 108.652 108.800 0.055 0.000 2.418 103 G HA2 -0.309 3.434 3.960 -0.361 0.000 0.217 103 G HA3 -0.309 3.434 3.960 -0.361 0.000 0.217 103 G C 1.383 176.257 174.900 -0.043 0.000 1.158 103 G CA 0.901 45.983 45.100 -0.029 0.000 0.771 103 G HN 0.414 nan 8.290 nan 0.000 0.545 104 Y N 0.765 120.928 120.300 -0.228 0.000 2.097 104 Y HA -0.112 4.222 4.550 -0.359 0.000 0.282 104 Y C 2.414 178.288 175.900 -0.043 0.000 1.152 104 Y CA 1.639 59.603 58.100 -0.227 0.000 1.136 104 Y CB -0.364 37.848 38.460 -0.413 0.000 0.975 104 Y HN 0.150 nan 8.280 nan 0.000 0.498 105 F N 0.864 120.907 119.950 0.155 0.000 2.146 105 F HA -0.140 4.212 4.527 -0.292 0.000 0.298 105 F C 2.647 178.482 175.800 0.058 0.000 1.096 105 F CA 1.778 59.826 58.000 0.079 0.000 1.275 105 F CB -1.112 38.063 39.000 0.292 0.000 1.008 105 F HN 0.228 nan 8.300 nan 0.000 0.480 106 E N 0.009 120.388 120.200 0.297 0.000 2.058 106 E HA -0.194 3.939 4.350 -0.361 0.000 0.194 106 E C 2.164 178.837 176.600 0.123 0.000 0.997 106 E CA 1.802 58.334 56.400 0.221 0.000 0.801 106 E CB -0.129 29.658 29.700 0.145 0.000 0.746 106 E HN 0.300 nan 8.360 nan 0.000 0.450 107 S N 0.365 116.072 115.700 0.013 0.000 2.387 107 S HA -0.145 4.109 4.470 -0.361 0.000 0.226 107 S C 2.165 176.732 174.600 -0.055 0.000 1.026 107 S CA 1.142 59.324 58.200 -0.030 0.000 0.972 107 S CB -0.216 62.934 63.200 -0.083 0.000 0.814 107 S HN 0.496 nan 8.310 nan 0.000 0.477 108 S N 1.801 117.382 115.700 -0.198 0.000 2.382 108 S HA -0.184 4.070 4.470 -0.361 0.000 0.228 108 S C 1.682 176.241 174.600 -0.069 0.000 1.027 108 S CA 1.051 59.122 58.200 -0.215 0.000 0.991 108 S CB -0.810 62.117 63.200 -0.455 0.000 0.823 108 S HN 0.542 nan 8.310 nan 0.000 0.469 109 H N 1.962 121.070 119.070 0.063 0.000 2.387 109 H HA 0.079 4.613 4.556 -0.036 0.000 0.299 109 H C 2.149 177.515 175.328 0.064 0.000 1.090 109 H CA 1.594 57.689 56.048 0.079 0.000 1.332 109 H CB -0.202 29.606 29.762 0.077 0.000 1.386 109 H HN 0.548 nan 8.280 nan 0.000 0.516 110 K N 0.218 120.718 120.400 0.167 0.000 2.057 110 K HA -0.072 4.032 4.320 -0.361 0.000 0.207 110 K C 2.315 178.980 176.600 0.109 0.000 1.049 110 K CA 1.171 57.527 56.287 0.115 0.000 0.931 110 K CB -0.041 32.514 32.500 0.092 0.000 0.714 110 K HN 0.004 nan 8.250 nan 0.000 0.440 111 V N 2.021 122.003 119.914 0.113 0.000 2.358 111 V HA -0.232 3.672 4.120 -0.361 0.000 0.246 111 V C 2.246 178.424 176.094 0.140 0.000 1.047 111 V CA 1.292 63.680 62.300 0.146 0.000 1.035 111 V CB -0.416 31.501 31.823 0.157 0.000 0.658 111 V HN 0.268 nan 8.190 nan 0.000 0.452 112 I N 0.486 121.137 120.570 0.136 0.000 2.208 112 I HA -0.225 3.729 4.170 -0.361 0.000 0.245 112 I C 2.250 178.423 176.117 0.093 0.000 1.097 112 I CA 1.758 63.142 61.300 0.141 0.000 1.363 112 I CB -1.257 36.842 38.000 0.165 0.000 1.051 112 I HN 0.350 nan 8.210 nan 0.000 0.413 113 D N 0.608 121.051 120.400 0.071 0.000 2.178 113 D HA -0.150 4.274 4.640 -0.361 0.000 0.202 113 D C 2.153 178.386 176.300 -0.111 0.000 0.974 113 D CA 0.857 54.855 54.000 -0.003 0.000 0.841 113 D CB -0.069 40.734 40.800 0.005 0.000 0.953 113 D HN 0.462 nan 8.370 nan 0.000 0.478 114 E N 0.193 120.346 120.200 -0.078 0.000 2.072 114 E HA -0.080 4.053 4.350 -0.361 0.000 0.191 114 E C 2.336 178.752 176.600 -0.306 0.000 0.985 114 E CA 0.370 56.643 56.400 -0.211 0.000 0.801 114 E CB -0.041 29.647 29.700 -0.019 0.000 0.750 114 E HN 0.267 nan 8.360 nan 0.000 0.452 115 L N 1.032 122.206 121.223 -0.080 0.000 2.042 115 L HA -0.235 3.889 4.340 -0.361 0.000 0.210 115 L C 2.388 179.232 176.870 -0.042 0.000 1.076 115 L CA 1.391 56.234 54.840 0.005 0.000 0.749 115 L CB -0.456 41.683 42.059 0.133 0.000 0.893 115 L HN 0.065 nan 8.230 nan 0.000 0.432 116 K N -0.012 120.359 120.400 -0.049 0.000 2.097 116 K HA -0.124 3.979 4.320 -0.361 0.000 0.206 116 K C 2.152 178.609 176.600 -0.238 0.000 1.049 116 K CA 1.371 57.629 56.287 -0.047 0.000 0.933 116 K CB -0.177 32.299 32.500 -0.040 0.000 0.717 116 K HN 0.308 nan 8.250 nan 0.000 0.442 117 A N -0.163 122.379 122.820 -0.462 0.000 2.021 117 A HA -0.043 4.060 4.320 -0.361 0.000 0.216 117 A C 1.142 178.311 177.584 -0.691 0.000 1.163 117 A CA 0.941 52.541 52.037 -0.730 0.000 0.676 117 A CB -0.077 18.209 19.000 -1.190 0.000 0.818 117 A HN 0.265 nan 8.150 nan 0.000 0.453 118 Y N -2.328 117.816 120.300 -0.260 0.000 2.512 118 Y HA 0.397 4.731 4.550 -0.359 0.000 0.268 118 Y C 0.693 176.458 175.900 -0.226 0.000 1.102 118 Y CA -0.792 57.142 58.100 -0.276 0.000 1.261 118 Y CB 0.104 38.279 38.460 -0.475 0.000 1.250 118 Y HN 0.031 nan 8.280 nan 0.000 0.506 119 M N 2.692 122.240 119.600 -0.087 0.000 2.478 119 M HA 0.337 4.601 4.480 -0.361 0.000 0.327 119 M C -2.266 173.813 176.300 -0.369 0.000 1.187 119 M CA -2.385 52.796 55.300 -0.198 0.000 1.022 119 M CB 0.560 33.126 32.600 -0.057 0.000 1.629 119 M HN -0.146 nan 8.290 nan 0.000 0.461 120 P HA 0.185 nan 4.420 nan 0.000 0.228 120 P C -1.476 175.512 177.300 -0.519 0.000 1.764 120 P CA 0.228 63.034 63.100 -0.491 0.000 0.929 120 P CB -0.554 30.926 31.700 -0.367 0.000 1.675 121 Y N -0.396 119.912 120.300 0.014 0.000 2.524 121 Y HA 0.382 4.714 4.550 -0.363 0.000 0.344 121 Y C 0.990 176.800 175.900 -0.150 0.000 1.012 121 Y CA -2.117 55.955 58.100 -0.047 0.000 1.068 121 Y CB 0.904 39.338 38.460 -0.045 0.000 1.249 121 Y HN -0.185 nan 8.280 nan 0.000 0.468 122 I N 3.411 123.901 120.570 -0.134 0.000 2.421 122 I HA 0.087 4.041 4.170 -0.361 0.000 0.291 122 I C -0.264 175.644 176.117 -0.348 0.000 1.089 122 I CA -0.394 60.526 61.300 -0.633 0.000 1.354 122 I CB 0.057 37.786 38.000 -0.452 0.000 1.413 122 I HN 0.309 nan 8.210 nan 0.000 0.513 123 V N 7.796 127.520 119.914 -0.316 0.000 2.320 123 V HA 0.229 4.133 4.120 -0.361 0.000 0.265 123 V C 0.613 176.777 176.094 0.118 0.000 1.048 123 V CA -0.550 61.774 62.300 0.040 0.000 0.865 123 V CB 0.847 32.790 31.823 0.199 0.000 1.043 123 V HN 0.516 nan 8.190 nan 0.000 0.474 124 M N 4.275 123.835 119.600 -0.066 0.000 2.383 124 M HA 0.317 4.580 4.480 -0.361 0.000 0.337 124 M C -0.306 175.709 176.300 -0.476 0.000 1.422 124 M CA 0.189 55.255 55.300 -0.390 0.000 1.333 124 M CB -0.317 31.862 32.600 -0.701 0.000 1.488 124 M HN 0.686 nan 8.290 nan 0.000 0.454 125 D N 4.392 124.573 120.400 -0.364 0.000 2.476 125 D HA 0.590 5.013 4.640 -0.361 0.000 0.251 125 D C -1.420 174.753 176.300 -0.213 0.000 1.291 125 D CA -0.259 53.676 54.000 -0.108 0.000 0.939 125 D CB 1.076 41.923 40.800 0.078 0.000 1.221 125 D HN 0.515 nan 8.370 nan 0.000 0.567 126 I N 2.293 122.798 120.570 -0.109 0.000 2.534 126 I HA 0.246 4.199 4.170 -0.361 0.000 0.288 126 I C -0.419 175.711 176.117 0.023 0.000 1.077 126 I CA -1.150 60.026 61.300 -0.207 0.000 1.051 126 I CB 1.977 39.572 38.000 -0.676 0.000 1.234 126 I HN 0.309 nan 8.210 nan 0.000 0.425 127 D N 6.445 126.870 120.400 0.042 0.000 2.533 127 D HA 0.015 4.439 4.640 -0.361 0.000 0.236 127 D C 0.501 176.946 176.300 0.241 0.000 1.137 127 D CA 1.126 55.187 54.000 0.101 0.000 0.867 127 D CB 0.533 41.356 40.800 0.038 0.000 1.170 127 D HN 0.623 nan 8.370 nan 0.000 0.474 128 K N 0.995 121.511 120.400 0.194 0.000 3.509 128 K HA -0.229 3.874 4.320 -0.361 0.000 0.302 128 K C -0.726 176.099 176.600 0.375 0.000 1.355 128 K CA 0.641 57.049 56.287 0.202 0.000 0.953 128 K CB -1.572 31.063 32.500 0.225 0.000 1.321 128 K HN 0.395 nan 8.250 nan 0.000 0.461 129 Y N 1.529 121.929 120.300 0.166 0.000 2.409 129 Y HA 0.382 4.707 4.550 -0.374 0.000 0.339 129 Y C 0.613 176.595 175.900 0.136 0.000 1.033 129 Y CA -1.139 57.081 58.100 0.200 0.000 1.094 129 Y CB 1.266 39.755 38.460 0.049 0.000 1.210 129 Y HN -0.036 nan 8.280 nan 0.000 0.456 130 E N 0.683 121.021 120.200 0.230 0.000 2.222 130 E HA 0.540 4.673 4.350 -0.361 0.000 0.272 130 E C 0.249 176.950 176.600 0.168 0.000 0.982 130 E CA -0.460 56.071 56.400 0.219 0.000 0.842 130 E CB 1.752 31.586 29.700 0.223 0.000 1.144 130 E HN 0.780 nan 8.360 nan 0.000 0.397 131 A N 2.290 125.270 122.820 0.266 0.000 1.917 131 A HA -0.250 3.854 4.320 -0.361 0.000 0.219 131 A C 1.405 179.133 177.584 0.240 0.000 1.182 131 A CA 1.913 54.140 52.037 0.316 0.000 0.633 131 A CB -0.451 18.725 19.000 0.292 0.000 0.819 131 A HN 0.593 nan 8.150 nan 0.000 0.448 132 D N 0.121 120.653 120.400 0.219 0.000 2.218 132 D HA -0.092 4.332 4.640 -0.361 0.000 0.204 132 D C 1.286 177.581 176.300 -0.009 0.000 0.976 132 D CA 1.157 55.283 54.000 0.209 0.000 0.853 132 D CB -0.300 40.637 40.800 0.229 0.000 0.939 132 D HN 0.441 nan 8.370 nan 0.000 0.481 133 D N -0.099 120.297 120.400 -0.007 0.000 2.084 133 D HA -0.127 4.297 4.640 -0.361 0.000 0.196 133 D C 2.000 178.212 176.300 -0.146 0.000 0.985 133 D CA 0.908 54.858 54.000 -0.083 0.000 0.826 133 D CB -0.413 40.374 40.800 -0.022 0.000 0.978 133 D HN 0.378 nan 8.370 nan 0.000 0.456 134 H N 0.605 119.698 119.070 0.039 0.000 2.319 134 H HA -0.046 4.289 4.556 -0.369 0.000 0.299 134 H C 2.545 177.798 175.328 -0.125 0.000 1.092 134 H CA 0.678 56.711 56.048 -0.026 0.000 1.302 134 H CB -0.390 29.384 29.762 0.019 0.000 1.373 134 H HN 0.203 nan 8.280 nan 0.000 0.497 135 I N 0.659 121.231 120.570 0.004 0.000 2.142 135 I HA -0.249 3.704 4.170 -0.361 0.000 0.240 135 I C 2.866 178.824 176.117 -0.265 0.000 1.078 135 I CA 1.048 62.259 61.300 -0.148 0.000 1.343 135 I CB -0.389 37.491 38.000 -0.200 0.000 1.046 135 I HN 0.162 nan 8.210 nan 0.000 0.405 136 A N 0.329 122.939 122.820 -0.349 0.000 1.908 136 A HA -0.165 3.939 4.320 -0.361 0.000 0.218 136 A C 2.410 179.801 177.584 -0.322 0.000 1.181 136 A CA 1.995 53.747 52.037 -0.476 0.000 0.627 136 A CB -0.952 17.460 19.000 -0.980 0.000 0.818 136 A HN 0.265 nan 8.150 nan 0.000 0.445 137 V N -0.197 119.554 119.914 -0.272 0.000 2.488 137 V HA -0.151 3.753 4.120 -0.361 0.000 0.246 137 V C 2.476 178.345 176.094 -0.375 0.000 1.046 137 V CA 1.598 63.749 62.300 -0.249 0.000 1.053 137 V CB -0.590 31.131 31.823 -0.170 0.000 0.679 137 V HN 0.543 nan 8.190 nan 0.000 0.458 138 L N -0.654 120.298 121.223 -0.452 0.000 2.156 138 L HA -0.084 4.040 4.340 -0.361 0.000 0.208 138 L C 2.431 178.794 176.870 -0.845 0.000 1.095 138 L CA 0.720 55.053 54.840 -0.847 0.000 0.770 138 L CB -0.504 41.068 42.059 -0.811 0.000 0.914 138 L HN 0.190 nan 8.230 nan 0.000 0.439 139 V N 0.389 120.010 119.914 -0.488 0.000 2.295 139 V HA -0.316 3.587 4.120 -0.361 0.000 0.246 139 V C 2.606 178.370 176.094 -0.550 0.000 1.049 139 V CA 1.983 64.048 62.300 -0.392 0.000 1.024 139 V CB -0.471 31.148 31.823 -0.340 0.000 0.648 139 V HN 0.462 nan 8.190 nan 0.000 0.447 140 K N 0.547 120.558 120.400 -0.648 0.000 2.032 140 K HA -0.287 3.816 4.320 -0.361 0.000 0.209 140 K C 2.253 178.660 176.600 -0.320 0.000 1.048 140 K CA 2.247 58.165 56.287 -0.616 0.000 0.927 140 K CB -0.222 32.082 32.500 -0.325 0.000 0.712 140 K HN 0.430 nan 8.250 nan 0.000 0.441 141 K N -0.323 119.858 120.400 -0.365 0.000 1.973 141 K HA -0.162 3.941 4.320 -0.361 0.000 0.212 141 K C 1.966 178.502 176.600 -0.107 0.000 1.047 141 K CA 1.877 57.991 56.287 -0.289 0.000 0.937 141 K CB -0.259 31.939 32.500 -0.503 0.000 0.721 141 K HN 0.060 nan 8.250 nan 0.000 0.440 142 F N 1.182 121.053 119.950 -0.132 0.000 2.171 142 F HA -0.119 4.191 4.527 -0.362 0.000 0.300 142 F C 2.897 178.741 175.800 0.075 0.000 1.090 142 F CA 1.156 59.132 58.000 -0.040 0.000 1.293 142 F CB -1.281 37.630 39.000 -0.147 0.000 1.013 142 F HN 0.162 nan 8.300 nan 0.000 0.486 143 S N 0.220 116.013 115.700 0.155 0.000 2.356 143 S HA -0.116 4.137 4.470 -0.361 0.000 0.223 143 S C 2.148 176.842 174.600 0.156 0.000 1.032 143 S CA 0.943 59.229 58.200 0.143 0.000 1.005 143 S CB -0.402 62.845 63.200 0.077 0.000 0.867 143 S HN 0.330 nan 8.310 nan 0.000 0.449 144 L N 0.779 122.078 121.223 0.127 0.000 2.191 144 L HA -0.017 4.107 4.340 -0.361 0.000 0.212 144 L C 2.123 179.064 176.870 0.117 0.000 1.103 144 L CA 1.190 56.102 54.840 0.120 0.000 0.769 144 L CB -0.489 41.627 42.059 0.094 0.000 0.908 144 L HN 0.394 nan 8.230 nan 0.000 0.438 145 E N -0.138 120.162 120.200 0.166 0.000 2.489 145 E HA 0.065 4.199 4.350 -0.361 0.000 0.193 145 E C 1.180 177.816 176.600 0.060 0.000 1.057 145 E CA 0.429 56.932 56.400 0.171 0.000 0.866 145 E CB 0.268 30.162 29.700 0.324 0.000 0.916 145 E HN 0.513 nan 8.360 nan 0.000 0.500 146 G N 2.000 110.842 108.800 0.070 0.000 2.137 146 G HA2 -0.224 3.520 3.960 -0.361 0.000 0.237 146 G HA3 -0.224 3.520 3.960 -0.361 0.000 0.237 146 G C -0.233 174.606 174.900 -0.102 0.000 1.002 146 G CA -0.304 44.786 45.100 -0.016 0.000 0.702 146 G HN 0.368 nan 8.290 nan 0.000 0.515 147 H N 0.558 119.666 119.070 0.064 0.000 2.502 147 H HA 0.311 4.651 4.556 -0.359 0.000 0.327 147 H C 0.679 176.051 175.328 0.073 0.000 1.099 147 H CA -0.211 55.857 56.048 0.033 0.000 1.323 147 H CB 1.092 30.836 29.762 -0.031 0.000 1.450 147 H HN 0.224 nan 8.280 nan 0.000 0.502 148 K N 2.733 123.238 120.400 0.174 0.000 2.382 148 K HA 0.252 4.356 4.320 -0.361 0.000 0.275 148 K C -0.059 176.734 176.600 0.322 0.000 1.009 148 K CA 0.176 56.589 56.287 0.211 0.000 0.970 148 K CB 0.654 33.241 32.500 0.144 0.000 0.934 148 K HN 0.407 nan 8.250 nan 0.000 0.479 149 I N 3.180 123.931 120.570 0.301 0.000 2.498 149 I HA 0.230 4.184 4.170 -0.361 0.000 0.290 149 I C -1.197 174.928 176.117 0.013 0.000 1.032 149 I CA -1.056 60.356 61.300 0.186 0.000 1.073 149 I CB 1.698 39.770 38.000 0.120 0.000 1.251 149 I HN 0.321 nan 8.210 nan 0.000 0.426 150 L N 7.845 128.881 121.223 -0.313 0.000 2.325 150 L HA 0.602 4.725 4.340 -0.361 0.000 0.281 150 L C -0.916 175.831 176.870 -0.206 0.000 1.004 150 L CA -0.074 54.491 54.840 -0.459 0.000 0.823 150 L CB 1.130 42.483 42.059 -1.177 0.000 1.236 150 L HN 0.402 nan 8.230 nan 0.000 0.415 151 I N 6.372 126.890 120.570 -0.087 0.000 2.315 151 I HA 0.317 4.270 4.170 -0.361 0.000 0.291 151 I C -0.264 175.868 176.117 0.025 0.000 1.006 151 I CA -0.258 60.989 61.300 -0.089 0.000 1.265 151 I CB 1.084 38.961 38.000 -0.205 0.000 1.387 151 I HN 0.498 nan 8.210 nan 0.000 0.475 152 I N 5.834 126.427 120.570 0.039 0.000 2.291 152 I HA 0.245 4.199 4.170 -0.361 0.000 0.290 152 I C 0.121 176.317 176.117 0.132 0.000 1.050 152 I CA 0.141 61.515 61.300 0.125 0.000 1.245 152 I CB 1.035 39.116 38.000 0.135 0.000 1.405 152 I HN 0.507 nan 8.210 nan 0.000 0.478 153 S N 3.366 119.152 115.700 0.143 0.000 2.603 153 S HA 0.263 4.517 4.470 -0.361 0.000 0.274 153 S C 0.514 175.170 174.600 0.093 0.000 1.168 153 S CA -0.532 57.772 58.200 0.174 0.000 0.963 153 S CB 1.751 65.170 63.200 0.366 0.000 1.078 153 S HN 0.552 nan 8.310 nan 0.000 0.477 154 S N 2.738 118.451 115.700 0.022 0.000 2.383 154 S HA 0.016 4.269 4.470 -0.361 0.000 0.227 154 S C 0.591 175.185 174.600 -0.010 0.000 1.026 154 S CA 0.976 59.119 58.200 -0.095 0.000 0.981 154 S CB -0.100 62.985 63.200 -0.192 0.000 0.818 154 S HN 0.828 nan 8.310 nan 0.000 0.472 155 D N -0.294 120.135 120.400 0.048 0.000 2.516 155 D HA 0.168 4.592 4.640 -0.361 0.000 0.241 155 D C 0.630 176.954 176.300 0.039 0.000 1.246 155 D CA -0.001 54.044 54.000 0.075 0.000 0.808 155 D CB 0.569 41.408 40.800 0.064 0.000 1.147 155 D HN 0.295 nan 8.370 nan 0.000 0.527 156 G N 1.165 110.006 108.800 0.068 0.000 2.432 156 G HA2 0.069 3.812 3.960 -0.361 0.000 0.239 156 G HA3 0.069 3.812 3.960 -0.361 0.000 0.239 156 G C -0.203 174.569 174.900 -0.213 0.000 1.291 156 G CA 0.129 45.166 45.100 -0.105 0.000 0.863 156 G HN -0.101 nan 8.290 nan 0.000 0.560 157 D N 1.412 121.570 120.400 -0.403 0.000 2.396 157 D HA 0.297 4.721 4.640 -0.361 0.000 0.225 157 D C -0.334 175.741 176.300 -0.376 0.000 1.121 157 D CA -0.703 53.151 54.000 -0.244 0.000 0.853 157 D CB 0.498 41.211 40.800 -0.146 0.000 1.043 157 D HN 0.135 nan 8.370 nan 0.000 0.500 158 F N 1.422 121.489 119.950 0.194 0.000 2.735 158 F HA 0.089 4.397 4.527 -0.364 0.000 0.304 158 F C 2.216 178.169 175.800 0.254 0.000 1.119 158 F CA -0.255 57.913 58.000 0.279 0.000 1.280 158 F CB 0.317 39.465 39.000 0.246 0.000 0.994 158 F HN 0.317 nan 8.300 nan 0.000 0.520 159 T N -3.367 111.349 114.554 0.270 0.000 3.007 159 T HA -0.196 3.938 4.350 -0.361 0.000 0.270 159 T C 1.668 176.552 174.700 0.306 0.000 1.107 159 T CA 1.069 63.314 62.100 0.242 0.000 1.118 159 T CB -0.171 68.771 68.868 0.123 0.000 0.889 159 T HN 0.365 nan 8.240 nan 0.000 0.506 160 Q N 0.457 120.397 119.800 0.234 0.000 2.291 160 Q HA 0.107 4.231 4.340 -0.361 0.000 0.206 160 Q C 1.634 177.821 176.000 0.311 0.000 0.976 160 Q CA 0.828 56.750 55.803 0.199 0.000 0.875 160 Q CB -0.356 28.273 28.738 -0.181 0.000 0.927 160 Q HN 0.587 nan 8.270 nan 0.000 0.450 161 L N 0.305 121.784 121.223 0.426 0.000 2.653 161 L HA 0.030 4.153 4.340 -0.361 0.000 0.232 161 L C 1.509 178.549 176.870 0.284 0.000 1.169 161 L CA -0.083 55.034 54.840 0.461 0.000 0.951 161 L CB -0.485 41.866 42.059 0.486 0.000 1.181 161 L HN 0.327 nan 8.230 nan 0.000 0.460 162 H N -1.125 118.060 119.070 0.192 0.000 2.489 162 H HA -0.127 4.213 4.556 -0.361 0.000 0.295 162 H C 1.789 177.145 175.328 0.047 0.000 1.082 162 H CA 1.068 57.187 56.048 0.118 0.000 1.295 162 H CB -0.217 29.592 29.762 0.079 0.000 1.380 162 H HN 0.213 nan 8.280 nan 0.000 0.548 163 K N -0.096 119.983 120.400 -0.535 0.000 2.365 163 K HA 0.007 4.110 4.320 -0.361 0.000 0.197 163 K C -0.501 175.895 176.600 -0.340 0.000 1.042 163 K CA 0.080 56.086 56.287 -0.467 0.000 0.987 163 K CB 0.175 32.273 32.500 -0.669 0.000 0.779 163 K HN 0.285 nan 8.250 nan 0.000 0.484 164 Y N 2.315 122.606 120.300 -0.016 0.000 2.335 164 Y HA 0.117 4.451 4.550 -0.360 0.000 0.331 164 Y C -1.925 174.005 175.900 0.050 0.000 1.094 164 Y CA -3.053 55.062 58.100 0.026 0.000 1.253 164 Y CB 0.048 38.531 38.460 0.039 0.000 1.203 164 Y HN 0.028 nan 8.280 nan 0.000 0.508 165 P HA 0.064 nan 4.420 nan 0.000 0.274 165 P C -0.874 176.514 177.300 0.146 0.000 1.231 165 P CA -0.300 62.880 63.100 0.135 0.000 0.790 165 P CB 0.615 32.378 31.700 0.105 0.000 0.951 166 N N -1.369 117.401 118.700 0.117 0.000 2.738 166 N HA -0.104 4.420 4.740 -0.361 0.000 0.249 166 N C -0.951 174.646 175.510 0.144 0.000 1.047 166 N CA 0.257 53.378 53.050 0.117 0.000 0.707 166 N CB -1.390 37.164 38.487 0.112 0.000 0.937 166 N HN 0.150 nan 8.380 nan 0.000 0.545 167 V N 0.252 120.250 119.914 0.140 0.000 2.409 167 V HA 0.410 4.314 4.120 -0.361 0.000 0.291 167 V C 0.310 176.480 176.094 0.127 0.000 1.020 167 V CA -0.443 61.938 62.300 0.135 0.000 0.848 167 V CB 1.982 33.896 31.823 0.152 0.000 0.990 167 V HN 0.122 nan 8.190 nan 0.000 0.430 168 K N 3.105 123.578 120.400 0.121 0.000 2.340 168 K HA 0.691 4.795 4.320 -0.361 0.000 0.244 168 K C -0.981 175.762 176.600 0.238 0.000 0.973 168 K CA -0.823 55.563 56.287 0.165 0.000 0.828 168 K CB 2.718 35.289 32.500 0.119 0.000 1.226 168 K HN 0.685 nan 8.250 nan 0.000 0.437 169 Q N 2.099 122.130 119.800 0.385 0.000 2.304 169 Q HA 0.217 4.341 4.340 -0.361 0.000 0.270 169 Q C -1.865 174.440 176.000 0.507 0.000 1.035 169 Q CA -0.708 55.313 55.803 0.362 0.000 0.781 169 Q CB 1.578 30.492 28.738 0.292 0.000 1.261 169 Q HN 0.698 nan 8.270 nan 0.000 0.444 170 W N 3.666 125.036 121.300 0.118 0.000 2.529 170 W HA 0.493 4.935 4.660 -0.362 0.000 0.321 170 W C -1.341 175.142 176.519 -0.061 0.000 1.047 170 W CA -0.680 56.583 57.345 -0.136 0.000 1.216 170 W CB 2.133 31.362 29.460 -0.386 0.000 1.357 170 W HN 0.647 nan 8.180 nan 0.000 0.489 171 S N 7.212 122.401 115.700 -0.852 0.000 2.420 171 S HA 0.332 4.586 4.470 -0.361 0.000 0.313 171 S C -1.716 172.407 174.600 -0.795 0.000 1.079 171 S CA -1.576 56.267 58.200 -0.595 0.000 1.104 171 S CB 1.623 64.619 63.200 -0.341 0.000 0.969 171 S HN 0.332 nan 8.310 nan 0.000 0.471 172 P HA -0.080 nan 4.420 nan 0.000 0.217 172 P C 1.603 178.801 177.300 -0.169 0.000 1.151 172 P CA 0.868 63.938 63.100 -0.050 0.000 0.828 172 P CB 0.042 31.832 31.700 0.149 0.000 0.788 173 M N -1.273 118.134 119.600 -0.321 0.000 2.132 173 M HA -0.157 4.106 4.480 -0.361 0.000 0.263 173 M C 1.214 177.256 176.300 -0.430 0.000 1.065 173 M CA 1.849 56.890 55.300 -0.432 0.000 1.122 173 M CB -0.223 31.992 32.600 -0.640 0.000 1.365 173 M HN 0.035 nan 8.290 nan 0.000 0.411 174 H N -0.084 118.861 119.070 -0.208 0.000 2.586 174 H HA 0.232 4.572 4.556 -0.360 0.000 0.273 174 H C -0.115 175.045 175.328 -0.280 0.000 0.997 174 H CA 0.158 56.081 56.048 -0.207 0.000 1.177 174 H CB -0.012 29.635 29.762 -0.192 0.000 1.471 174 H HN 0.318 nan 8.280 nan 0.000 0.538 175 K N 1.715 121.916 120.400 -0.331 0.000 3.451 175 K HA -0.237 3.867 4.320 -0.361 0.000 0.273 175 K C -0.157 176.061 176.600 -0.637 0.000 0.944 175 K CA 0.756 56.804 56.287 -0.399 0.000 0.734 175 K CB -0.971 31.529 32.500 0.000 0.000 1.437 175 K HN 0.614 nan 8.250 nan 0.000 0.454 176 K N -1.465 118.212 120.400 -1.205 0.000 2.579 176 K HA 0.381 4.485 4.320 -0.361 0.000 0.284 176 K C -1.210 174.917 176.600 -0.789 0.000 0.990 176 K CA -1.183 54.658 56.287 -0.743 0.000 0.880 176 K CB 0.849 33.211 32.500 -0.232 0.000 1.488 176 K HN 0.044 nan 8.250 nan 0.000 0.425 177 W N 1.315 122.601 121.300 -0.023 0.000 2.218 177 W HA 0.404 4.847 4.660 -0.361 0.000 0.326 177 W C -0.206 176.339 176.519 0.042 0.000 1.276 177 W CA -0.561 56.861 57.345 0.130 0.000 1.210 177 W CB 1.334 30.929 29.460 0.226 0.000 1.143 177 W HN 0.128 nan 8.180 nan 0.000 0.563 178 V N 4.310 124.428 119.914 0.339 0.000 2.459 178 V HA 0.236 4.140 4.120 -0.361 0.000 0.295 178 V C 0.288 176.523 176.094 0.234 0.000 1.029 178 V CA -1.673 60.758 62.300 0.217 0.000 0.874 178 V CB 1.288 33.217 31.823 0.177 0.000 0.985 178 V HN 0.275 nan 8.190 nan 0.000 0.438 179 K N 3.632 124.134 120.400 0.171 0.000 2.451 179 K HA 0.231 4.335 4.320 -0.361 0.000 0.280 179 K C 0.453 177.156 176.600 0.172 0.000 1.020 179 K CA 0.052 56.428 56.287 0.149 0.000 1.008 179 K CB 0.903 33.464 32.500 0.102 0.000 0.917 179 K HN 0.457 nan 8.250 nan 0.000 0.478 180 I N 1.926 122.604 120.570 0.181 0.000 2.947 180 I HA -0.030 3.923 4.170 -0.361 0.000 0.263 180 I C 0.453 176.689 176.117 0.198 0.000 1.130 180 I CA 0.656 62.086 61.300 0.217 0.000 1.448 180 I CB -0.179 37.960 38.000 0.231 0.000 1.222 180 I HN 0.378 nan 8.210 nan 0.000 0.453 181 K N 2.281 122.777 120.400 0.160 0.000 2.111 181 K HA 0.095 4.198 4.320 -0.361 0.000 0.249 181 K C 1.277 177.915 176.600 0.063 0.000 1.157 181 K CA -0.074 56.290 56.287 0.128 0.000 1.048 181 K CB 0.387 32.956 32.500 0.115 0.000 1.498 181 K HN 0.198 nan 8.250 nan 0.000 0.344 182 S N 0.907 116.626 115.700 0.032 0.000 2.470 182 S HA 0.034 4.287 4.470 -0.361 0.000 0.225 182 S C 1.587 176.174 174.600 -0.022 0.000 1.006 182 S CA 0.554 58.761 58.200 0.011 0.000 0.934 182 S CB -0.026 63.180 63.200 0.010 0.000 0.778 182 S HN 0.775 nan 8.310 nan 0.000 0.517 183 G N 1.021 109.784 108.800 -0.062 0.000 2.241 183 G HA2 -0.289 3.455 3.960 -0.361 0.000 0.244 183 G HA3 -0.289 3.455 3.960 -0.361 0.000 0.244 183 G C 0.733 175.583 174.900 -0.084 0.000 0.998 183 G CA 0.577 45.638 45.100 -0.065 0.000 0.621 183 G HN 1.611 nan 8.290 nan 0.000 0.519 184 S N -0.625 115.021 115.700 -0.089 0.000 2.952 184 S HA 0.724 4.978 4.470 -0.361 0.000 0.251 184 S C 1.793 176.334 174.600 -0.098 0.000 1.021 184 S CA 0.971 59.124 58.200 -0.079 0.000 1.067 184 S CB 0.785 63.957 63.200 -0.045 0.000 1.002 184 S HN 1.633 nan 8.310 nan 0.000 0.574 185 A N 2.746 125.460 122.820 -0.176 0.000 1.865 185 A HA -0.103 4.001 4.320 -0.361 0.000 0.217 185 A C 2.224 179.758 177.584 -0.085 0.000 1.191 185 A CA 1.596 53.541 52.037 -0.154 0.000 0.623 185 A CB -0.518 18.294 19.000 -0.313 0.000 0.826 185 A HN 0.489 nan 8.150 nan 0.000 0.444 186 E N -0.092 120.047 120.200 -0.102 0.000 2.106 186 E HA -0.125 4.009 4.350 -0.361 0.000 0.192 186 E C 2.020 178.617 176.600 -0.006 0.000 0.984 186 E CA 1.030 57.428 56.400 -0.003 0.000 0.806 186 E CB -0.424 29.291 29.700 0.025 0.000 0.750 186 E HN 0.741 nan 8.360 nan 0.000 0.458 187 I N 1.495 122.050 120.570 -0.025 0.000 2.252 187 I HA -0.238 3.715 4.170 -0.361 0.000 0.245 187 I C 1.751 177.858 176.117 -0.016 0.000 1.102 187 I CA 1.058 62.349 61.300 -0.015 0.000 1.385 187 I CB -0.225 37.763 38.000 -0.020 0.000 1.064 187 I HN -0.058 nan 8.210 nan 0.000 0.414 188 D N 0.138 120.522 120.400 -0.027 0.000 2.144 188 D HA -0.178 4.246 4.640 -0.361 0.000 0.200 188 D C 2.179 178.459 176.300 -0.033 0.000 0.978 188 D CA 1.005 54.987 54.000 -0.029 0.000 0.833 188 D CB -0.479 40.302 40.800 -0.033 0.000 0.961 188 D HN 0.368 nan 8.370 nan 0.000 0.470 189 C N 0.372 119.651 119.300 -0.036 0.000 2.453 189 C HA -0.076 4.167 4.460 -0.361 0.000 0.277 189 C C 2.583 177.554 174.990 -0.032 0.000 1.262 189 C CA 0.667 59.653 59.018 -0.053 0.000 1.718 189 C CB -0.882 26.827 27.740 -0.052 0.000 2.031 189 C HN 0.207 nan 8.230 nan 0.000 0.480 190 M N 0.948 120.546 119.600 -0.003 0.000 2.296 190 M HA -0.057 4.207 4.480 -0.361 0.000 0.265 190 M C 1.983 178.296 176.300 0.022 0.000 1.064 190 M CA 2.013 57.328 55.300 0.025 0.000 1.109 190 M CB -0.941 31.686 32.600 0.046 0.000 1.396 190 M HN 0.406 nan 8.290 nan 0.000 0.430 191 T N 0.360 114.917 114.554 0.005 0.000 2.788 191 T HA -0.137 3.997 4.350 -0.361 0.000 0.268 191 T C 1.770 176.475 174.700 0.008 0.000 1.044 191 T CA 1.573 63.677 62.100 0.006 0.000 1.139 191 T CB -0.112 68.754 68.868 -0.003 0.000 0.867 191 T HN 0.459 nan 8.240 nan 0.000 0.454 192 K N 0.527 120.924 120.400 -0.005 0.000 2.057 192 K HA 0.093 4.197 4.320 -0.361 0.000 0.206 192 K C 2.218 178.821 176.600 0.005 0.000 1.050 192 K CA 0.985 57.270 56.287 -0.003 0.000 0.935 192 K CB -0.258 32.224 32.500 -0.030 0.000 0.715 192 K HN 0.318 nan 8.250 nan 0.000 0.439 193 I N 1.053 121.617 120.570 -0.011 0.000 2.226 193 I HA -0.285 3.669 4.170 -0.361 0.000 0.245 193 I C 2.108 178.246 176.117 0.035 0.000 1.100 193 I CA 1.334 62.621 61.300 -0.021 0.000 1.374 193 I CB -0.129 37.839 38.000 -0.054 0.000 1.057 193 I HN 0.118 nan 8.210 nan 0.000 0.413 194 L N -0.260 120.998 121.223 0.058 0.000 2.221 194 L HA -0.018 4.105 4.340 -0.361 0.000 0.202 194 L C 2.167 179.055 176.870 0.031 0.000 1.074 194 L CA 0.900 55.779 54.840 0.065 0.000 0.795 194 L CB -0.252 41.843 42.059 0.060 0.000 0.960 194 L HN 0.066 nan 8.230 nan 0.000 0.458 195 K N -0.013 120.405 120.400 0.030 0.000 2.361 195 K HA 0.266 4.369 4.320 -0.361 0.000 0.194 195 K C 0.631 177.273 176.600 0.071 0.000 1.032 195 K CA 0.493 56.798 56.287 0.030 0.000 1.048 195 K CB 0.802 33.319 32.500 0.028 0.000 0.842 195 K HN 0.304 nan 8.250 nan 0.000 0.526 196 G N 1.920 110.769 108.800 0.081 0.000 2.655 196 G HA2 -0.185 3.559 3.960 -0.361 0.000 0.680 196 G HA3 -0.185 3.559 3.960 -0.361 0.000 0.680 196 G C -1.520 173.451 174.900 0.119 0.000 1.302 196 G CA -0.607 44.579 45.100 0.144 0.000 0.872 196 G HN 0.175 nan 8.290 nan 0.000 0.540 197 D N -0.489 119.986 120.400 0.126 0.000 2.364 197 D HA 0.306 4.729 4.640 -0.361 0.000 0.251 197 D C 1.131 177.396 176.300 -0.057 0.000 1.282 197 D CA -0.379 53.635 54.000 0.023 0.000 0.927 197 D CB 0.904 41.706 40.800 0.003 0.000 1.267 197 D HN 0.590 nan 8.370 nan 0.000 0.531 198 K N 2.339 122.631 120.400 -0.179 0.000 2.160 198 K HA -0.196 3.907 4.320 -0.361 0.000 0.206 198 K C 1.695 178.021 176.600 -0.457 0.000 1.047 198 K CA 1.456 57.379 56.287 -0.606 0.000 0.930 198 K CB 0.229 32.207 32.500 -0.869 0.000 0.720 198 K HN 0.290 nan 8.250 nan 0.000 0.450 199 K N -0.653 119.578 120.400 -0.283 0.000 2.280 199 K HA -0.127 3.977 4.320 -0.361 0.000 0.202 199 K C 0.301 176.760 176.600 -0.235 0.000 1.047 199 K CA 1.729 57.876 56.287 -0.234 0.000 0.942 199 K CB 0.192 32.589 32.500 -0.171 0.000 0.739 199 K HN 0.065 nan 8.250 nan 0.000 0.457 200 D N 0.243 120.508 120.400 -0.224 0.000 2.501 200 D HA 0.080 4.503 4.640 -0.361 0.000 0.224 200 D C -0.496 175.686 176.300 -0.198 0.000 1.202 200 D CA -0.159 53.666 54.000 -0.291 0.000 0.829 200 D CB 0.373 41.001 40.800 -0.287 0.000 1.023 200 D HN 0.131 nan 8.370 nan 0.000 0.499 201 N N -0.317 118.318 118.700 -0.108 0.000 2.800 201 N HA -0.152 4.372 4.740 -0.361 0.000 0.250 201 N C -0.658 175.093 175.510 0.401 0.000 1.078 201 N CA 0.339 53.467 53.050 0.131 0.000 0.804 201 N CB -1.286 37.305 38.487 0.174 0.000 1.135 201 N HN 0.066 nan 8.380 nan 0.000 0.565 202 V N 0.221 120.320 119.914 0.308 0.000 2.488 202 V HA 0.647 4.550 4.120 -0.361 0.000 0.277 202 V C 0.996 177.364 176.094 0.456 0.000 1.046 202 V CA -0.082 62.440 62.300 0.370 0.000 0.986 202 V CB 1.268 33.227 31.823 0.228 0.000 0.989 202 V HN 0.341 nan 8.190 nan 0.000 0.475 203 A N 3.949 126.950 122.820 0.301 0.000 2.281 203 A HA 0.726 4.830 4.320 -0.361 0.000 0.329 203 A C 0.384 177.978 177.584 0.018 0.000 1.122 203 A CA -0.369 51.738 52.037 0.117 0.000 0.850 203 A CB 1.250 20.148 19.000 -0.170 0.000 1.207 203 A HN 0.848 nan 8.150 nan 0.000 0.495 204 S N -0.501 115.140 115.700 -0.100 0.000 2.566 204 S HA 0.119 4.373 4.470 -0.361 0.000 0.280 204 S C 1.240 175.772 174.600 -0.113 0.000 1.343 204 S CA 0.039 58.177 58.200 -0.103 0.000 1.036 204 S CB 0.418 63.508 63.200 -0.183 0.000 0.866 204 S HN 1.771 nan 8.310 nan 0.000 0.526 205 V N 1.930 121.812 119.914 -0.053 0.000 3.305 205 V HA 0.140 4.043 4.120 -0.361 0.000 0.269 205 V C 1.402 177.456 176.094 -0.067 0.000 1.157 205 V CA 1.242 63.523 62.300 -0.031 0.000 1.157 205 V CB -0.947 30.893 31.823 0.029 0.000 0.772 205 V HN 0.835 nan 8.190 nan 0.000 0.498 206 K N 1.088 121.416 120.400 -0.119 0.000 2.417 206 K HA 0.342 4.445 4.320 -0.361 0.000 0.196 206 K C 0.310 176.789 176.600 -0.202 0.000 1.023 206 K CA 0.505 56.711 56.287 -0.136 0.000 1.122 206 K CB 0.831 33.251 32.500 -0.133 0.000 0.850 206 K HN 0.658 nan 8.250 nan 0.000 0.521 207 V N -1.706 118.053 119.914 -0.259 0.000 3.141 207 V HA 0.442 4.346 4.120 -0.361 0.000 0.312 207 V C -0.411 175.579 176.094 -0.173 0.000 1.157 207 V CA -1.727 60.391 62.300 -0.303 0.000 1.041 207 V CB 1.590 32.986 31.823 -0.712 0.000 1.071 207 V HN 0.212 nan 8.190 nan 0.000 0.441 208 R N 0.950 121.394 120.500 -0.092 0.000 2.756 208 R HA 0.209 4.333 4.340 -0.361 0.000 0.264 208 R C 1.299 177.544 176.300 -0.093 0.000 1.026 208 R CA 0.447 56.519 56.100 -0.047 0.000 1.121 208 R CB 0.374 30.675 30.300 0.003 0.000 0.999 208 R HN 1.057 nan 8.270 nan 0.000 0.449 209 S N 0.664 116.308 115.700 -0.093 0.000 2.383 209 S HA -0.202 4.051 4.470 -0.361 0.000 0.229 209 S C 0.919 175.102 174.600 -0.696 0.000 1.030 209 S CA 1.238 59.321 58.200 -0.196 0.000 1.002 209 S CB -0.386 62.832 63.200 0.030 0.000 0.829 209 S HN 0.882 nan 8.310 nan 0.000 0.467 210 D N 0.117 120.208 120.400 -0.516 0.000 2.370 210 D HA 0.111 4.535 4.640 -0.361 0.000 0.230 210 D C 0.978 177.141 176.300 -0.230 0.000 1.143 210 D CA -0.634 52.984 54.000 -0.637 0.000 0.834 210 D CB -0.840 39.906 40.800 -0.090 0.000 0.944 210 D HN 0.367 nan 8.370 nan 0.000 0.504 211 F N 0.657 120.382 119.950 -0.375 0.000 2.063 211 F HA -0.208 4.102 4.527 -0.361 0.000 0.298 211 F C 1.455 177.098 175.800 -0.261 0.000 1.109 211 F CA 1.793 59.581 58.000 -0.354 0.000 1.212 211 F CB -0.391 38.281 39.000 -0.548 0.000 0.973 211 F HN 0.010 nan 8.300 nan 0.000 0.480 212 W N -1.502 119.761 121.300 -0.062 0.000 2.392 212 W HA -0.181 4.262 4.660 -0.361 0.000 0.279 212 W C 2.164 178.623 176.519 -0.100 0.000 1.225 212 W CA 0.552 57.828 57.345 -0.113 0.000 1.233 212 W CB -0.478 29.003 29.460 0.036 0.000 1.122 212 W HN 0.123 nan 8.180 nan 0.000 0.561 213 F N 0.340 120.288 119.950 -0.003 0.000 2.619 213 F HA 0.013 4.325 4.527 -0.358 0.000 0.293 213 F C 2.180 177.962 175.800 -0.030 0.000 1.119 213 F CA 1.525 59.525 58.000 -0.001 0.000 1.445 213 F CB -0.181 38.822 39.000 0.004 0.000 1.119 213 F HN -0.231 nan 8.300 nan 0.000 0.573 214 T N -2.308 112.195 114.554 -0.084 0.000 3.132 214 T HA 0.240 4.373 4.350 -0.361 0.000 0.274 214 T C 0.737 175.293 174.700 -0.240 0.000 1.011 214 T CA -0.506 61.511 62.100 -0.139 0.000 0.899 214 T CB -0.387 68.488 68.868 0.012 0.000 1.089 214 T HN 0.047 nan 8.240 nan 0.000 0.543 215 R N 2.242 122.514 120.500 -0.380 0.000 2.502 215 R HA 0.299 4.423 4.340 -0.361 0.000 0.292 215 R C 0.221 176.356 176.300 -0.276 0.000 0.998 215 R CA 0.028 55.821 56.100 -0.513 0.000 1.056 215 R CB 0.321 30.228 30.300 -0.654 0.000 0.939 215 R HN 0.404 nan 8.270 nan 0.000 0.411 216 V N 1.136 120.924 119.914 -0.209 0.000 2.716 216 V HA 0.335 4.238 4.120 -0.361 0.000 0.304 216 V C -0.087 175.953 176.094 -0.091 0.000 1.053 216 V CA -0.919 61.308 62.300 -0.121 0.000 0.984 216 V CB 1.579 33.354 31.823 -0.080 0.000 1.021 216 V HN 0.766 nan 8.190 nan 0.000 0.467 217 E N 2.002 122.164 120.200 -0.063 0.000 2.558 217 E HA 0.353 4.486 4.350 -0.361 0.000 0.255 217 E C 1.195 177.780 176.600 -0.023 0.000 0.968 217 E CA 1.128 57.505 56.400 -0.039 0.000 0.939 217 E CB 0.320 30.002 29.700 -0.030 0.000 0.921 217 E HN 1.409 nan 8.360 nan 0.000 0.477 218 G N 3.311 112.105 108.800 -0.009 0.000 2.232 218 G HA2 -0.315 3.429 3.960 -0.361 0.000 0.226 218 G HA3 -0.315 3.429 3.960 -0.361 0.000 0.226 218 G C 0.229 175.141 174.900 0.020 0.000 0.996 218 G CA 0.052 45.155 45.100 0.005 0.000 0.626 218 G HN 0.558 nan 8.290 nan 0.000 0.509 219 E N 1.062 121.273 120.200 0.018 0.000 2.384 219 E HA 0.495 4.628 4.350 -0.361 0.000 0.266 219 E C 0.446 177.130 176.600 0.141 0.000 1.012 219 E CA -0.125 56.317 56.400 0.069 0.000 0.901 219 E CB 0.358 30.079 29.700 0.034 0.000 0.967 219 E HN 0.198 nan 8.360 nan 0.000 0.435 220 R N 1.896 122.475 120.500 0.131 0.000 2.807 220 R HA 0.380 4.504 4.340 -0.361 0.000 0.276 220 R C -0.970 175.291 176.300 -0.066 0.000 0.979 220 R CA -0.791 55.361 56.100 0.086 0.000 0.928 220 R CB 1.882 32.201 30.300 0.033 0.000 1.191 220 R HN 0.458 nan 8.270 nan 0.000 0.471 221 T N 3.852 118.302 114.554 -0.175 0.000 2.743 221 T HA 0.329 4.463 4.350 -0.361 0.000 0.293 221 T C -2.121 172.463 174.700 -0.194 0.000 0.945 221 T CA -1.127 60.745 62.100 -0.380 0.000 1.030 221 T CB 0.844 69.454 68.868 -0.429 0.000 0.912 221 T HN 0.182 nan 8.240 nan 0.000 0.483 222 P HA 0.143 nan 4.420 nan 0.000 0.265 222 P C 0.008 177.252 177.300 -0.094 0.000 1.193 222 P CA -0.374 62.658 63.100 -0.113 0.000 0.765 222 P CB 0.325 31.959 31.700 -0.111 0.000 0.823 223 S N 2.855 118.520 115.700 -0.058 0.000 2.584 223 S HA 0.382 4.635 4.470 -0.361 0.000 0.270 223 S C -0.010 174.565 174.600 -0.042 0.000 1.346 223 S CA -0.641 57.534 58.200 -0.041 0.000 1.018 223 S CB 0.479 63.664 63.200 -0.026 0.000 0.899 223 S HN 0.568 nan 8.310 nan 0.000 0.542 224 M N 1.248 120.829 119.600 -0.032 0.000 2.393 224 M HA 0.386 4.649 4.480 -0.361 0.000 0.299 224 M C -1.221 175.068 176.300 -0.019 0.000 1.103 224 M CA -0.768 54.515 55.300 -0.028 0.000 0.910 224 M CB 1.606 34.189 32.600 -0.028 0.000 1.659 224 M HN 0.525 nan 8.290 nan 0.000 0.445 225 K N 2.677 123.066 120.400 -0.019 0.000 2.447 225 K HA 0.072 4.176 4.320 -0.361 0.000 0.281 225 K C 0.780 177.372 176.600 -0.013 0.000 1.031 225 K CA 0.238 56.515 56.287 -0.015 0.000 1.019 225 K CB 0.665 33.155 32.500 -0.016 0.000 0.918 225 K HN 0.774 nan 8.250 nan 0.000 0.476 226 T N 1.259 115.807 114.554 -0.010 0.000 2.803 226 T HA -0.159 3.975 4.350 -0.361 0.000 0.269 226 T C 1.870 176.564 174.700 -0.009 0.000 1.052 226 T CA 2.092 64.187 62.100 -0.008 0.000 1.136 226 T CB -0.009 68.855 68.868 -0.008 0.000 0.864 226 T HN 0.735 nan 8.240 nan 0.000 0.467 227 S N 1.088 116.781 115.700 -0.011 0.000 2.402 227 S HA -0.008 4.245 4.470 -0.361 0.000 0.229 227 S C 2.024 176.616 174.600 -0.013 0.000 1.021 227 S CA 0.678 58.872 58.200 -0.011 0.000 0.974 227 S CB -0.656 62.538 63.200 -0.011 0.000 0.800 227 S HN 0.517 nan 8.310 nan 0.000 0.484 228 I N 1.335 121.896 120.570 -0.015 0.000 2.252 228 I HA -0.121 3.833 4.170 -0.361 0.000 0.245 228 I C 2.446 178.554 176.117 -0.016 0.000 1.102 228 I CA 0.934 62.222 61.300 -0.020 0.000 1.385 228 I CB -0.492 37.493 38.000 -0.024 0.000 1.064 228 I HN 0.209 nan 8.210 nan 0.000 0.414 229 V N 0.876 120.785 119.914 -0.009 0.000 2.255 229 V HA -0.304 3.599 4.120 -0.361 0.000 0.247 229 V C 2.343 178.438 176.094 0.002 0.000 1.051 229 V CA 2.040 64.341 62.300 0.000 0.000 1.018 229 V CB -0.748 31.076 31.823 0.002 0.000 0.641 229 V HN 0.441 nan 8.190 nan 0.000 0.445 230 E N 0.202 120.400 120.200 -0.003 0.000 2.077 230 E HA -0.198 3.936 4.350 -0.361 0.000 0.193 230 E C 2.329 178.928 176.600 -0.001 0.000 0.989 230 E CA 1.303 57.701 56.400 -0.002 0.000 0.800 230 E CB -0.368 29.329 29.700 -0.006 0.000 0.746 230 E HN 0.607 nan 8.360 nan 0.000 0.452 231 A N 1.147 123.963 122.820 -0.006 0.000 1.877 231 A HA -0.174 3.929 4.320 -0.361 0.000 0.216 231 A C 2.163 179.744 177.584 -0.005 0.000 1.186 231 A CA 1.189 53.222 52.037 -0.007 0.000 0.620 231 A CB -0.531 18.460 19.000 -0.015 0.000 0.822 231 A HN 0.149 nan 8.150 nan 0.000 0.443 232 I N -0.535 120.030 120.570 -0.009 0.000 2.500 232 I HA -0.163 3.791 4.170 -0.361 0.000 0.252 232 I C 2.894 179.030 176.117 0.031 0.000 1.142 232 I CA 0.732 62.028 61.300 -0.007 0.000 1.451 232 I CB -0.330 37.644 38.000 -0.044 0.000 1.093 232 I HN 0.347 nan 8.210 nan 0.000 0.430 233 A N 1.469 124.308 122.820 0.032 0.000 1.908 233 A HA -0.215 3.889 4.320 -0.361 0.000 0.218 233 A C 1.993 179.601 177.584 0.039 0.000 1.181 233 A CA 2.013 54.075 52.037 0.041 0.000 0.627 233 A CB -0.603 18.412 19.000 0.024 0.000 0.818 233 A HN 0.399 nan 8.150 nan 0.000 0.445 234 N N -0.273 118.442 118.700 0.025 0.000 2.354 234 N HA 0.003 4.527 4.740 -0.361 0.000 0.179 234 N C -0.318 175.210 175.510 0.030 0.000 1.021 234 N CA 1.205 54.269 53.050 0.023 0.000 0.887 234 N CB 0.034 38.528 38.487 0.012 0.000 0.974 234 N HN 0.525 nan 8.380 nan 0.000 0.437 235 D N -0.783 119.635 120.400 0.030 0.000 2.365 235 D HA 0.219 4.642 4.640 -0.361 0.000 0.235 235 D C 0.161 176.484 176.300 0.040 0.000 1.368 235 D CA -0.328 53.693 54.000 0.035 0.000 1.001 235 D CB 0.713 41.526 40.800 0.021 0.000 1.364 235 D HN -0.187 nan 8.370 nan 0.000 0.577 236 R N 1.556 122.099 120.500 0.071 0.000 2.285 236 R HA -0.008 4.116 4.340 -0.361 0.000 0.213 236 R C 1.176 177.523 176.300 0.078 0.000 1.068 236 R CA 0.687 56.846 56.100 0.098 0.000 1.004 236 R CB 0.369 30.780 30.300 0.186 0.000 0.873 236 R HN 0.524 nan 8.270 nan 0.000 0.467 237 E N 0.429 120.666 120.200 0.062 0.000 2.265 237 E HA -0.157 3.976 4.350 -0.361 0.000 0.196 237 E C 1.576 178.176 176.600 0.000 0.000 0.996 237 E CA 0.575 57.002 56.400 0.045 0.000 0.832 237 E CB 0.169 29.889 29.700 0.034 0.000 0.756 237 E HN 0.228 nan 8.360 nan 0.000 0.491 238 Q N -0.439 119.352 119.800 -0.014 0.000 2.488 238 Q HA -0.017 4.107 4.340 -0.361 0.000 0.211 238 Q C 1.870 177.823 176.000 -0.079 0.000 0.967 238 Q CA 0.598 56.377 55.803 -0.041 0.000 0.926 238 Q CB 0.148 28.867 28.738 -0.032 0.000 0.992 238 Q HN 0.252 nan 8.270 nan 0.000 0.506 239 A N 1.290 124.045 122.820 -0.109 0.000 1.933 239 A HA -0.188 3.915 4.320 -0.361 0.000 0.218 239 A C 1.935 179.465 177.584 -0.090 0.000 1.175 239 A CA 1.328 53.243 52.037 -0.204 0.000 0.628 239 A CB -0.200 18.489 19.000 -0.517 0.000 0.814 239 A HN 0.271 nan 8.150 nan 0.000 0.444 240 K N -0.543 119.773 120.400 -0.139 0.000 2.439 240 K HA 0.061 4.165 4.320 -0.361 0.000 0.197 240 K C 1.352 177.841 176.600 -0.185 0.000 1.041 240 K CA 0.977 57.070 56.287 -0.323 0.000 0.970 240 K CB 0.018 32.305 32.500 -0.354 0.000 0.773 240 K HN 0.362 nan 8.250 nan 0.000 0.479 241 V N 0.373 120.218 119.914 -0.115 0.000 2.788 241 V HA -0.014 3.889 4.120 -0.361 0.000 0.241 241 V C 1.625 177.680 176.094 -0.066 0.000 1.083 241 V CA 0.787 63.037 62.300 -0.082 0.000 1.103 241 V CB 0.031 31.817 31.823 -0.061 0.000 0.800 241 V HN 0.187 nan 8.190 nan 0.000 0.476 242 L N -0.223 120.960 121.223 -0.065 0.000 2.554 242 L HA 0.301 4.424 4.340 -0.361 0.000 0.225 242 L C 0.311 177.152 176.870 -0.048 0.000 1.104 242 L CA 0.426 55.234 54.840 -0.052 0.000 0.866 242 L CB 0.130 42.158 42.059 -0.051 0.000 1.047 242 L HN 0.193 nan 8.230 nan 0.000 0.468 243 L N -0.318 120.876 121.223 -0.049 0.000 2.331 243 L HA 0.389 4.512 4.340 -0.361 0.000 0.275 243 L C 0.664 177.530 176.870 -0.007 0.000 1.022 243 L CA -0.658 54.170 54.840 -0.021 0.000 0.812 243 L CB 1.836 43.895 42.059 0.000 0.000 1.257 243 L HN 0.050 nan 8.230 nan 0.000 0.435 244 T N -2.835 111.722 114.554 0.006 0.000 2.766 244 T HA 0.029 4.162 4.350 -0.361 0.000 0.295 244 T C 0.929 175.658 174.700 0.049 0.000 1.024 244 T CA -0.300 61.806 62.100 0.009 0.000 1.018 244 T CB 1.168 70.038 68.868 0.005 0.000 1.002 244 T HN 0.783 nan 8.240 nan 0.000 0.532 245 E N 0.088 120.310 120.200 0.038 0.000 2.085 245 E HA -0.180 3.953 4.350 -0.361 0.000 0.194 245 E C 2.252 178.927 176.600 0.125 0.000 0.994 245 E CA 1.386 57.833 56.400 0.079 0.000 0.801 245 E CB -0.358 29.367 29.700 0.042 0.000 0.743 245 E HN 0.724 nan 8.360 nan 0.000 0.453 246 S N 0.014 115.758 115.700 0.074 0.000 2.368 246 S HA -0.204 4.050 4.470 -0.361 0.000 0.225 246 S C 1.740 176.382 174.600 0.070 0.000 1.030 246 S CA 1.630 59.867 58.200 0.062 0.000 0.999 246 S CB -0.231 62.986 63.200 0.028 0.000 0.844 246 S HN 0.326 nan 8.310 nan 0.000 0.459 247 E N -0.853 119.387 120.200 0.067 0.000 2.106 247 E HA -0.134 4.000 4.350 -0.361 0.000 0.192 247 E C 1.811 178.482 176.600 0.119 0.000 0.984 247 E CA 1.314 57.752 56.400 0.063 0.000 0.806 247 E CB -0.285 29.435 29.700 0.033 0.000 0.750 247 E HN 0.765 nan 8.360 nan 0.000 0.458 248 Y N 1.981 122.298 120.300 0.028 0.000 2.242 248 Y HA -0.166 4.169 4.550 -0.359 0.000 0.291 248 Y C 1.793 177.786 175.900 0.155 0.000 1.137 248 Y CA 1.355 59.494 58.100 0.064 0.000 1.181 248 Y CB 0.010 38.479 38.460 0.014 0.000 0.989 248 Y HN -0.030 nan 8.280 nan 0.000 0.527 249 N N 0.133 118.910 118.700 0.128 0.000 2.244 249 N HA -0.127 4.396 4.740 -0.361 0.000 0.183 249 N C 1.800 177.315 175.510 0.009 0.000 1.016 249 N CA 0.979 54.057 53.050 0.047 0.000 0.866 249 N CB -0.219 38.330 38.487 0.103 0.000 0.980 249 N HN 0.345 nan 8.380 nan 0.000 0.430 250 R N 0.142 120.663 120.500 0.035 0.000 2.090 250 R HA -0.075 4.049 4.340 -0.361 0.000 0.228 250 R C 1.968 178.281 176.300 0.022 0.000 1.110 250 R CA 0.464 56.582 56.100 0.030 0.000 0.973 250 R CB -0.918 29.396 30.300 0.024 0.000 0.869 250 R HN 0.396 nan 8.270 nan 0.000 0.440 251 Y N 2.399 122.621 120.300 -0.129 0.000 2.114 251 Y HA -0.265 4.070 4.550 -0.359 0.000 0.282 251 Y C 2.036 177.794 175.900 -0.237 0.000 1.165 251 Y CA 1.730 59.721 58.100 -0.181 0.000 1.148 251 Y CB -0.112 38.218 38.460 -0.216 0.000 0.972 251 Y HN -0.112 nan 8.280 nan 0.000 0.504 252 K N 0.155 120.356 120.400 -0.332 0.000 2.063 252 K HA -0.221 3.883 4.320 -0.361 0.000 0.208 252 K C 1.969 178.444 176.600 -0.208 0.000 1.048 252 K CA 2.005 58.070 56.287 -0.369 0.000 0.928 252 K CB -0.248 32.123 32.500 -0.216 0.000 0.713 252 K HN 0.547 nan 8.250 nan 0.000 0.442 253 E N 0.645 120.823 120.200 -0.037 0.000 2.077 253 E HA -0.151 3.983 4.350 -0.361 0.000 0.193 253 E C 1.771 178.420 176.600 0.082 0.000 0.989 253 E CA 0.997 57.502 56.400 0.176 0.000 0.800 253 E CB -0.035 29.765 29.700 0.167 0.000 0.746 253 E HN 0.243 nan 8.360 nan 0.000 0.452 254 N N 0.545 119.208 118.700 -0.060 0.000 2.331 254 N HA -0.059 4.465 4.740 -0.361 0.000 0.180 254 N C 1.759 177.124 175.510 -0.242 0.000 1.019 254 N CA 0.496 53.493 53.050 -0.089 0.000 0.881 254 N CB -0.079 38.371 38.487 -0.062 0.000 0.972 254 N HN 0.123 nan 8.380 nan 0.000 0.435 255 L N -0.006 120.939 121.223 -0.463 0.000 2.042 255 L HA -0.159 3.964 4.340 -0.361 0.000 0.210 255 L C 1.923 178.531 176.870 -0.437 0.000 1.076 255 L CA 0.937 55.375 54.840 -0.670 0.000 0.749 255 L CB -0.436 40.874 42.059 -1.249 0.000 0.893 255 L HN 0.014 nan 8.230 nan 0.000 0.432 256 V N -0.199 119.504 119.914 -0.353 0.000 2.515 256 V HA -0.244 3.660 4.120 -0.361 0.000 0.250 256 V C 2.221 178.166 176.094 -0.249 0.000 1.058 256 V CA 1.361 63.487 62.300 -0.291 0.000 1.064 256 V CB -0.321 31.069 31.823 -0.722 0.000 0.675 256 V HN 0.372 nan 8.190 nan 0.000 0.461 257 L N -1.053 120.028 121.223 -0.236 0.000 2.270 257 L HA 0.015 4.138 4.340 -0.361 0.000 0.210 257 L C 2.065 178.854 176.870 -0.135 0.000 1.104 257 L CA 0.779 55.473 54.840 -0.243 0.000 0.804 257 L CB -0.142 41.851 42.059 -0.110 0.000 0.937 257 L HN 0.265 nan 8.230 nan 0.000 0.450 258 I N -1.841 118.666 120.570 -0.104 0.000 3.443 258 I HA 0.083 4.036 4.170 -0.361 0.000 0.277 258 I C 0.728 176.782 176.117 -0.106 0.000 1.169 258 I CA 0.400 61.648 61.300 -0.088 0.000 1.419 258 I CB -0.243 37.693 38.000 -0.106 0.000 1.331 258 I HN 0.030 nan 8.210 nan 0.000 0.458 259 D N 1.493 121.846 120.400 -0.078 0.000 2.325 259 D HA 0.051 4.474 4.640 -0.361 0.000 0.251 259 D C 0.961 177.379 176.300 0.197 0.000 1.196 259 D CA -0.239 53.749 54.000 -0.019 0.000 0.866 259 D CB 1.071 41.887 40.800 0.028 0.000 1.101 259 D HN -0.146 nan 8.370 nan 0.000 0.476 260 F N 1.797 121.828 119.950 0.135 0.000 2.202 260 F HA -0.148 4.163 4.527 -0.361 0.000 0.301 260 F C 2.016 177.881 175.800 0.108 0.000 1.082 260 F CA 0.664 58.742 58.000 0.130 0.000 1.313 260 F CB -0.408 38.675 39.000 0.139 0.000 1.024 260 F HN 0.423 nan 8.300 nan 0.000 0.495 261 D N -1.820 118.761 120.400 0.300 0.000 2.348 261 D HA -0.140 4.284 4.640 -0.361 0.000 0.216 261 D C 1.189 177.458 176.300 -0.052 0.000 0.970 261 D CA 0.858 54.928 54.000 0.116 0.000 0.889 261 D CB -0.221 40.622 40.800 0.073 0.000 0.912 261 D HN 0.327 nan 8.370 nan 0.000 0.524 262 Y N 0.258 120.577 120.300 0.032 0.000 2.524 262 Y HA 0.280 4.613 4.550 -0.362 0.000 0.266 262 Y C 0.836 176.715 175.900 -0.036 0.000 1.180 262 Y CA -0.468 57.615 58.100 -0.028 0.000 1.244 262 Y CB 0.132 38.548 38.460 -0.074 0.000 1.125 262 Y HN -0.186 nan 8.280 nan 0.000 0.524 263 I N 3.328 123.948 120.570 0.084 0.000 2.662 263 I HA 0.012 3.966 4.170 -0.361 0.000 0.285 263 I C -1.955 174.013 176.117 -0.248 0.000 1.161 263 I CA -1.640 59.605 61.300 -0.091 0.000 1.415 263 I CB 0.392 38.341 38.000 -0.084 0.000 1.385 263 I HN -0.048 nan 8.210 nan 0.000 0.552 264 P HA 0.000 nan 4.420 nan 0.000 0.268 264 P C 0.172 177.313 177.300 -0.264 0.000 1.208 264 P CA -0.151 62.767 63.100 -0.303 0.000 0.777 264 P CB 0.549 32.039 31.700 -0.349 0.000 0.875 265 D N 1.308 121.606 120.400 -0.171 0.000 2.116 265 D HA -0.193 4.231 4.640 -0.361 0.000 0.193 265 D C 1.571 177.798 176.300 -0.123 0.000 0.998 265 D CA 1.490 55.414 54.000 -0.127 0.000 0.836 265 D CB -0.521 40.228 40.800 -0.086 0.000 0.951 265 D HN 0.530 nan 8.370 nan 0.000 0.449 266 N N 1.003 119.627 118.700 -0.127 0.000 2.188 266 N HA -0.152 4.372 4.740 -0.361 0.000 0.184 266 N C 1.836 177.281 175.510 -0.109 0.000 1.018 266 N CA 0.687 53.682 53.050 -0.092 0.000 0.858 266 N CB -0.368 38.078 38.487 -0.069 0.000 0.989 266 N HN 0.178 nan 8.380 nan 0.000 0.426 267 I N 1.896 122.313 120.570 -0.256 0.000 2.163 267 I HA -0.105 3.849 4.170 -0.361 0.000 0.240 267 I C 2.742 178.763 176.117 -0.159 0.000 1.081 267 I CA 1.079 62.169 61.300 -0.351 0.000 1.353 267 I CB -1.630 35.775 38.000 -0.992 0.000 1.054 267 I HN 0.183 nan 8.210 nan 0.000 0.407 268 A N 0.924 123.622 122.820 -0.203 0.000 1.902 268 A HA -0.226 3.877 4.320 -0.361 0.000 0.217 268 A C 2.576 180.132 177.584 -0.047 0.000 1.181 268 A CA 2.489 54.456 52.037 -0.118 0.000 0.623 268 A CB -0.869 18.052 19.000 -0.131 0.000 0.818 268 A HN 0.547 nan 8.150 nan 0.000 0.443 269 S N 0.144 115.819 115.700 -0.042 0.000 2.402 269 S HA -0.164 4.090 4.470 -0.361 0.000 0.229 269 S C 1.724 176.344 174.600 0.032 0.000 1.021 269 S CA 1.328 59.523 58.200 -0.008 0.000 0.974 269 S CB -0.625 62.567 63.200 -0.014 0.000 0.800 269 S HN 0.538 nan 8.310 nan 0.000 0.484 270 N N 1.917 120.646 118.700 0.047 0.000 2.166 270 N HA 0.059 4.582 4.740 -0.361 0.000 0.186 270 N C 1.697 177.267 175.510 0.099 0.000 1.019 270 N CA 1.515 54.610 53.050 0.074 0.000 0.856 270 N CB -0.552 37.990 38.487 0.092 0.000 0.993 270 N HN 0.516 nan 8.380 nan 0.000 0.426 271 I N 0.197 120.836 120.570 0.115 0.000 2.179 271 I HA -0.209 3.745 4.170 -0.361 0.000 0.242 271 I C 2.021 178.239 176.117 0.170 0.000 1.088 271 I CA 0.762 62.155 61.300 0.154 0.000 1.357 271 I CB -0.211 37.877 38.000 0.147 0.000 1.051 271 I HN -0.089 nan 8.210 nan 0.000 0.409 272 V N 1.094 121.064 119.914 0.092 0.000 2.343 272 V HA -0.286 3.618 4.120 -0.361 0.000 0.247 272 V C 1.935 178.131 176.094 0.169 0.000 1.051 272 V CA 2.310 64.664 62.300 0.091 0.000 1.036 272 V CB -1.029 30.805 31.823 0.019 0.000 0.654 272 V HN 0.476 nan 8.190 nan 0.000 0.451 273 N N -0.954 117.826 118.700 0.134 0.000 2.166 273 N HA -0.228 4.296 4.740 -0.361 0.000 0.186 273 N C 1.936 177.536 175.510 0.150 0.000 1.019 273 N CA 1.491 54.612 53.050 0.118 0.000 0.856 273 N CB -0.276 38.259 38.487 0.079 0.000 0.993 273 N HN 0.597 nan 8.380 nan 0.000 0.426 274 Y N 0.662 121.006 120.300 0.074 0.000 2.181 274 Y HA -0.287 4.049 4.550 -0.357 0.000 0.288 274 Y C 2.308 178.300 175.900 0.154 0.000 1.146 274 Y CA 1.376 59.527 58.100 0.085 0.000 1.164 274 Y CB -0.478 38.017 38.460 0.059 0.000 0.982 274 Y HN 0.107 nan 8.280 nan 0.000 0.515 275 Y N 1.127 121.582 120.300 0.258 0.000 2.145 275 Y HA -0.266 4.065 4.550 -0.364 0.000 0.286 275 Y C 2.214 178.169 175.900 0.092 0.000 1.145 275 Y CA 2.220 60.417 58.100 0.162 0.000 1.148 275 Y CB -0.686 37.848 38.460 0.124 0.000 0.981 275 Y HN 0.135 nan 8.280 nan 0.000 0.507 276 N N -0.240 118.553 118.700 0.155 0.000 2.166 276 N HA -0.150 4.374 4.740 -0.361 0.000 0.186 276 N C 1.853 177.333 175.510 -0.050 0.000 1.019 276 N CA 1.646 54.727 53.050 0.052 0.000 0.856 276 N CB -0.610 37.944 38.487 0.112 0.000 0.993 276 N HN 0.495 nan 8.380 nan 0.000 0.426 277 S N -1.116 114.546 115.700 -0.062 0.000 2.575 277 S HA 0.033 4.286 4.470 -0.361 0.000 0.215 277 S C 0.490 174.979 174.600 -0.185 0.000 0.966 277 S CA -0.587 57.546 58.200 -0.112 0.000 0.911 277 S CB -0.612 62.523 63.200 -0.109 0.000 0.780 277 S HN 0.260 nan 8.310 nan 0.000 0.514 278 Y N 3.634 123.731 120.300 -0.338 0.000 2.717 278 Y HA 0.114 4.444 4.550 -0.366 0.000 0.330 278 Y C 0.318 176.051 175.900 -0.277 0.000 1.217 278 Y CA 0.248 58.116 58.100 -0.388 0.000 1.506 278 Y CB 0.407 38.623 38.460 -0.407 0.000 1.268 278 Y HN 0.135 nan 8.280 nan 0.000 0.561 279 K N 7.728 127.727 120.400 -0.667 0.000 2.231 279 K HA 0.172 4.275 4.320 -0.361 0.000 0.275 279 K C -1.062 175.347 176.600 -0.318 0.000 1.105 279 K CA -0.659 55.383 56.287 -0.409 0.000 0.931 279 K CB 0.491 32.754 32.500 -0.394 0.000 1.296 279 K HN 0.445 nan 8.250 nan 0.000 0.446 280 L N 5.238 126.431 121.223 -0.049 0.000 2.410 280 L HA 0.184 4.307 4.340 -0.361 0.000 0.273 280 L C -2.302 174.537 176.870 -0.052 0.000 1.144 280 L CA -1.617 53.249 54.840 0.044 0.000 0.863 280 L CB 0.078 42.157 42.059 0.035 0.000 1.140 280 L HN 0.382 nan 8.230 nan 0.000 0.463 281 P HA 0.267 nan 4.420 nan 0.000 0.275 281 P C -2.571 174.688 177.300 -0.069 0.000 1.227 281 P CA -1.099 61.954 63.100 -0.080 0.000 0.781 281 P CB -0.070 31.577 31.700 -0.089 0.000 0.906 282 P HA 0.101 nan 4.420 nan 0.000 0.269 282 P C 0.567 177.834 177.300 -0.056 0.000 1.209 282 P CA 0.009 63.078 63.100 -0.050 0.000 0.776 282 P CB 0.983 32.659 31.700 -0.039 0.000 0.876 283 R N 1.736 122.201 120.500 -0.059 0.000 2.293 283 R HA -0.068 4.056 4.340 -0.361 0.000 0.219 283 R C 2.278 178.543 176.300 -0.059 0.000 1.091 283 R CA 1.300 57.359 56.100 -0.068 0.000 1.004 283 R CB -0.808 29.460 30.300 -0.053 0.000 0.865 283 R HN 0.659 nan 8.270 nan 0.000 0.469 284 G N 1.192 109.968 108.800 -0.040 0.000 2.470 284 G HA2 -0.213 3.531 3.960 -0.361 0.000 0.220 284 G HA3 -0.213 3.531 3.960 -0.361 0.000 0.220 284 G C 1.292 176.185 174.900 -0.012 0.000 1.121 284 G CA 0.335 45.422 45.100 -0.023 0.000 0.766 284 G HN 0.130 nan 8.290 nan 0.000 0.553 285 K N 0.284 120.671 120.400 -0.021 0.000 2.365 285 K HA 0.143 4.246 4.320 -0.361 0.000 0.199 285 K C 2.265 178.819 176.600 -0.077 0.000 1.045 285 K CA 0.141 56.426 56.287 -0.003 0.000 0.962 285 K CB -0.154 32.396 32.500 0.082 0.000 0.759 285 K HN 0.426 nan 8.250 nan 0.000 0.469 286 I N 0.021 120.499 120.570 -0.153 0.000 2.142 286 I HA -0.328 3.626 4.170 -0.361 0.000 0.240 286 I C 2.424 178.208 176.117 -0.555 0.000 1.078 286 I CA 1.395 62.456 61.300 -0.398 0.000 1.343 286 I CB -0.492 37.238 38.000 -0.449 0.000 1.046 286 I HN 0.026 nan 8.210 nan 0.000 0.405 287 Y N 2.303 122.368 120.300 -0.392 0.000 2.097 287 Y HA -0.344 3.990 4.550 -0.360 0.000 0.282 287 Y C 2.909 178.701 175.900 -0.180 0.000 1.152 287 Y CA 1.999 59.937 58.100 -0.270 0.000 1.136 287 Y CB -0.499 37.878 38.460 -0.139 0.000 0.975 287 Y HN 0.260 nan 8.280 nan 0.000 0.498 288 S N -0.692 114.895 115.700 -0.189 0.000 2.399 288 S HA -0.268 3.985 4.470 -0.361 0.000 0.231 288 S C 1.947 176.369 174.600 -0.297 0.000 1.022 288 S CA 1.182 59.231 58.200 -0.252 0.000 0.983 288 S CB -1.359 61.785 63.200 -0.094 0.000 0.803 288 S HN 0.665 nan 8.310 nan 0.000 0.480 289 Y N 2.089 122.099 120.300 -0.482 0.000 2.163 289 Y HA 0.008 4.341 4.550 -0.361 0.000 0.288 289 Y C 1.822 177.624 175.900 -0.164 0.000 1.136 289 Y CA 0.655 58.447 58.100 -0.514 0.000 1.147 289 Y CB -0.873 37.277 38.460 -0.517 0.000 0.987 289 Y HN 0.205 nan 8.280 nan 0.000 0.509 290 F N -0.445 119.182 119.950 -0.539 0.000 2.134 290 F HA -0.179 4.130 4.527 -0.363 0.000 0.299 290 F C 2.621 178.141 175.800 -0.467 0.000 1.097 290 F CA 1.162 58.811 58.000 -0.585 0.000 1.264 290 F CB -1.412 37.332 39.000 -0.428 0.000 1.001 290 F HN -0.054 nan 8.300 nan 0.000 0.479 291 V N 0.217 119.950 119.914 -0.302 0.000 2.295 291 V HA -0.307 3.597 4.120 -0.361 0.000 0.246 291 V C 2.484 178.455 176.094 -0.205 0.000 1.049 291 V CA 2.162 64.281 62.300 -0.302 0.000 1.024 291 V CB -0.720 30.839 31.823 -0.441 0.000 0.648 291 V HN 0.239 nan 8.190 nan 0.000 0.447 292 K N 0.599 120.880 120.400 -0.200 0.000 2.063 292 K HA -0.162 3.941 4.320 -0.361 0.000 0.208 292 K C 1.848 178.381 176.600 -0.111 0.000 1.048 292 K CA 1.750 57.959 56.287 -0.130 0.000 0.928 292 K CB -0.311 32.120 32.500 -0.115 0.000 0.713 292 K HN 0.446 nan 8.250 nan 0.000 0.442 293 A N 0.002 122.718 122.820 -0.173 0.000 2.238 293 A HA 0.220 4.324 4.320 -0.361 0.000 0.208 293 A C 1.219 178.694 177.584 -0.182 0.000 1.177 293 A CA 0.669 52.598 52.037 -0.181 0.000 0.804 293 A CB -0.415 18.388 19.000 -0.329 0.000 0.823 293 A HN 0.574 nan 8.150 nan 0.000 0.482 294 G N -0.595 108.109 108.800 -0.161 0.000 2.198 294 G HA2 -0.233 3.510 3.960 -0.361 0.000 0.260 294 G HA3 -0.233 3.510 3.960 -0.361 0.000 0.260 294 G C 0.132 174.954 174.900 -0.131 0.000 1.025 294 G CA 0.377 45.408 45.100 -0.115 0.000 0.769 294 G HN 0.560 nan 8.290 nan 0.000 0.507 295 L N 1.871 122.952 121.223 -0.236 0.000 2.423 295 L HA 0.281 4.405 4.340 -0.361 0.000 0.249 295 L C 2.005 178.770 176.870 -0.175 0.000 1.276 295 L CA 0.226 54.897 54.840 -0.280 0.000 1.199 295 L CB 0.320 42.012 42.059 -0.611 0.000 1.407 295 L HN 0.367 nan 8.230 nan 0.000 0.410 296 S N -0.443 115.214 115.700 -0.073 0.000 2.453 296 S HA -0.118 4.136 4.470 -0.361 0.000 0.231 296 S C 1.644 176.246 174.600 0.004 0.000 1.005 296 S CA 0.450 58.634 58.200 -0.027 0.000 0.949 296 S CB -0.045 63.150 63.200 -0.008 0.000 0.774 296 S HN 0.555 nan 8.310 nan 0.000 0.510 297 K N 0.602 121.001 120.400 -0.001 0.000 2.366 297 K HA 0.283 4.387 4.320 -0.361 0.000 0.198 297 K C 1.443 178.067 176.600 0.040 0.000 1.044 297 K CA 0.560 56.863 56.287 0.027 0.000 0.973 297 K CB -0.136 32.384 32.500 0.034 0.000 0.767 297 K HN 0.391 nan 8.250 nan 0.000 0.475 298 L N 0.117 121.327 121.223 -0.022 0.000 2.556 298 L HA 0.005 4.129 4.340 -0.361 0.000 0.226 298 L C 2.059 179.085 176.870 0.260 0.000 1.089 298 L CA 0.467 55.314 54.840 0.012 0.000 0.864 298 L CB -0.096 41.668 42.059 -0.492 0.000 1.067 298 L HN 0.217 nan 8.230 nan 0.000 0.477 299 T N -3.479 111.209 114.554 0.224 0.000 3.098 299 T HA -0.071 4.062 4.350 -0.361 0.000 0.266 299 T C 1.369 176.241 174.700 0.286 0.000 1.145 299 T CA 0.827 63.121 62.100 0.325 0.000 1.092 299 T CB -0.287 68.713 68.868 0.219 0.000 0.908 299 T HN 0.243 nan 8.240 nan 0.000 0.526 300 N N 1.324 120.155 118.700 0.218 0.000 2.415 300 N HA 0.069 4.593 4.740 -0.361 0.000 0.176 300 N C 0.801 176.427 175.510 0.194 0.000 1.042 300 N CA 0.545 53.698 53.050 0.172 0.000 0.902 300 N CB 0.225 38.787 38.487 0.125 0.000 0.986 300 N HN 0.446 nan 8.380 nan 0.000 0.447 301 S N 0.596 116.463 115.700 0.279 0.000 2.651 301 S HA 0.248 4.502 4.470 -0.361 0.000 0.246 301 S C 1.353 176.223 174.600 0.451 0.000 1.039 301 S CA -0.425 57.961 58.200 0.311 0.000 1.013 301 S CB 0.329 63.717 63.200 0.313 0.000 0.861 301 S HN 0.035 nan 8.310 nan 0.000 0.485 302 I N 3.729 124.522 120.570 0.373 0.000 2.236 302 I HA -0.228 3.726 4.170 -0.361 0.000 0.249 302 I C 2.232 178.529 176.117 0.300 0.000 1.102 302 I CA 1.300 62.788 61.300 0.313 0.000 1.365 302 I CB -1.409 36.677 38.000 0.144 0.000 1.051 302 I HN 0.501 nan 8.210 nan 0.000 0.420 303 N N 1.090 119.916 118.700 0.209 0.000 2.520 303 N HA -0.185 4.339 4.740 -0.361 0.000 0.185 303 N C 1.170 176.763 175.510 0.138 0.000 1.068 303 N CA 0.734 53.869 53.050 0.142 0.000 0.911 303 N CB -0.386 38.155 38.487 0.090 0.000 0.961 303 N HN 0.542 nan 8.380 nan 0.000 0.446 304 E N -0.760 119.540 120.200 0.167 0.000 2.479 304 E HA 0.171 4.304 4.350 -0.361 0.000 0.193 304 E C -0.408 176.118 176.600 -0.123 0.000 1.049 304 E CA -0.066 56.333 56.400 -0.002 0.000 0.870 304 E CB 0.184 29.832 29.700 -0.086 0.000 0.944 304 E HN 0.234 nan 8.360 nan 0.000 0.492 305 F N 0.000 120.053 119.950 0.172 0.000 2.286 305 F HA 0.000 4.310 4.527 -0.362 0.000 0.279 305 F CA 0.000 58.148 58.000 0.247 0.000 1.383 305 F CB 0.000 39.173 39.000 0.289 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574