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 2owz_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTLGEFIVEK QHEFSHATGE LTALLSAIKL GAKIIHRDIN KAGLXXXXXX DATA SEQUENCE XXXXXXXXXX XQKLDLFANE KLKAALKARD IVAGIASEEE DEIVVFEGCE DATA SEQUENCE HAKYVVLXDP LDGSSNIDVN VSVGTIFSIY RRVTPVGTPV TEEDFLQPGN DATA SEQUENCE KQVAAGYVVY GSSTXLVYTT GCGVHAFTYD PSLGVFCLCQ ERXRFPEKGK DATA SEQUENCE TYSINEGNYI KFPNGVKKYI KFCQEEDKST NRPYTSRYIG SLVADFHRNL DATA SEQUENCE LKGGIYLYPS TASHPDGKLR LLYECNPXAF LAEQAGGKAS DGKERILDII DATA SEQUENCE PETLHQRRSF FVGNDHXVED VERFIREFPD A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.708 176.600 0.180 0.000 0.988 2 K CA 0.000 56.364 56.287 0.128 0.000 0.838 2 K CB 0.000 32.598 32.500 0.164 0.000 1.064 3 T N 0.767 115.425 114.554 0.173 0.000 2.849 3 T HA 0.181 4.554 4.350 0.039 0.000 0.284 3 T C 1.258 176.103 174.700 0.242 0.000 1.004 3 T CA -0.728 61.489 62.100 0.194 0.000 1.021 3 T CB 0.955 69.895 68.868 0.121 0.000 1.013 3 T HN 0.523 nan 8.240 nan 0.000 0.527 4 L N 2.062 123.362 121.223 0.127 0.000 2.012 4 L HA 0.150 4.513 4.340 0.039 0.000 0.210 4 L C 2.543 179.371 176.870 -0.070 0.000 1.073 4 L CA 2.614 57.301 54.840 -0.254 0.000 0.748 4 L CB -1.500 40.183 42.059 -0.627 0.000 0.891 4 L HN 0.957 nan 8.230 nan 0.000 0.431 5 G N -1.136 107.641 108.800 -0.038 0.000 2.440 5 G HA2 -0.253 3.730 3.960 0.039 0.000 0.218 5 G HA3 -0.253 3.730 3.960 0.039 0.000 0.218 5 G C 1.424 176.342 174.900 0.030 0.000 1.154 5 G CA 0.863 45.946 45.100 -0.028 0.000 0.767 5 G HN 0.586 nan 8.290 nan 0.000 0.552 6 E N -0.509 119.741 120.200 0.082 0.000 2.106 6 E HA -0.055 4.318 4.350 0.039 0.000 0.192 6 E C 2.079 178.749 176.600 0.115 0.000 0.984 6 E CA 0.510 56.961 56.400 0.085 0.000 0.806 6 E CB -0.217 29.540 29.700 0.095 0.000 0.750 6 E HN 0.454 nan 8.360 nan 0.000 0.458 7 F N 1.733 121.716 119.950 0.055 0.000 2.126 7 F HA -0.195 4.356 4.527 0.040 0.000 0.299 7 F C 2.013 177.832 175.800 0.031 0.000 1.096 7 F CA 1.333 59.381 58.000 0.080 0.000 1.255 7 F CB -0.063 39.085 39.000 0.247 0.000 0.997 7 F HN -0.095 nan 8.300 nan 0.000 0.479 8 I N -0.763 119.898 120.570 0.150 0.000 2.208 8 I HA -0.321 3.872 4.170 0.039 0.000 0.245 8 I C 2.255 178.330 176.117 -0.071 0.000 1.097 8 I CA 1.234 62.548 61.300 0.024 0.000 1.363 8 I CB -0.685 37.295 38.000 -0.033 0.000 1.051 8 I HN -0.004 nan 8.210 nan 0.000 0.413 9 V N 0.827 120.707 119.914 -0.056 0.000 2.295 9 V HA -0.322 3.821 4.120 0.039 0.000 0.246 9 V C 2.514 178.541 176.094 -0.111 0.000 1.049 9 V CA 2.298 64.561 62.300 -0.063 0.000 1.024 9 V CB -0.729 31.072 31.823 -0.037 0.000 0.648 9 V HN 0.523 nan 8.190 nan 0.000 0.447 10 E N 0.357 120.464 120.200 -0.154 0.000 2.160 10 E HA -0.223 4.150 4.350 0.039 0.000 0.195 10 E C 0.752 177.185 176.600 -0.278 0.000 0.991 10 E CA 0.914 57.190 56.400 -0.206 0.000 0.810 10 E CB 0.097 29.661 29.700 -0.228 0.000 0.742 10 E HN 0.363 nan 8.360 nan 0.000 0.466 11 K N 1.518 121.708 120.400 -0.351 0.000 2.765 11 K HA 0.094 4.438 4.320 0.039 0.000 0.246 11 K C 0.598 177.100 176.600 -0.165 0.000 1.254 11 K CA 0.051 56.161 56.287 -0.296 0.000 1.219 11 K CB 0.564 32.834 32.500 -0.382 0.000 1.747 11 K HN 0.311 nan 8.250 nan 0.000 0.372 12 Q N -0.121 119.551 119.800 -0.213 0.000 2.181 12 Q HA -0.158 4.205 4.340 0.039 0.000 0.205 12 Q C 1.052 177.045 176.000 -0.011 0.000 0.980 12 Q CA 1.263 56.987 55.803 -0.131 0.000 0.862 12 Q CB 0.017 28.640 28.738 -0.192 0.000 0.905 12 Q HN 0.521 nan 8.270 nan 0.000 0.429 13 H N 0.613 119.743 119.070 0.100 0.000 2.462 13 H HA 0.085 4.665 4.556 0.039 0.000 0.292 13 H C 0.659 175.861 175.328 -0.210 0.000 1.049 13 H CA 0.503 56.533 56.048 -0.030 0.000 1.334 13 H CB -0.011 29.797 29.762 0.078 0.000 1.404 13 H HN 0.345 nan 8.280 nan 0.000 0.544 14 E N 0.093 120.334 120.200 0.069 0.000 2.451 14 E HA -0.074 4.299 4.350 0.039 0.000 0.256 14 E C -0.034 176.667 176.600 0.167 0.000 1.294 14 E CA -0.406 56.068 56.400 0.124 0.000 1.005 14 E CB 0.406 30.230 29.700 0.207 0.000 0.990 14 E HN 0.061 nan 8.360 nan 0.000 0.505 15 F N 1.191 121.170 119.950 0.048 0.000 3.082 15 F HA -0.343 4.209 4.527 0.041 0.000 0.272 15 F C 0.846 176.665 175.800 0.032 0.000 0.936 15 F CA 1.361 59.396 58.000 0.058 0.000 0.920 15 F CB -1.611 37.425 39.000 0.060 0.000 0.901 15 F HN 0.433 nan 8.300 nan 0.000 0.695 16 S N 0.367 116.000 115.700 -0.112 0.000 3.641 16 S HA -0.292 4.201 4.470 0.039 0.000 0.346 16 S C 0.621 175.201 174.600 -0.034 0.000 1.074 16 S CA 1.341 59.446 58.200 -0.158 0.000 1.026 16 S CB -1.736 61.366 63.200 -0.163 0.000 0.908 16 S HN 1.136 nan 8.310 nan 0.000 0.479 17 H N -3.255 115.890 119.070 0.124 0.000 3.366 17 H HA -0.263 4.316 4.556 0.039 0.000 0.233 17 H C 0.705 176.109 175.328 0.127 0.000 1.102 17 H CA 1.448 57.569 56.048 0.122 0.000 1.184 17 H CB -1.980 27.844 29.762 0.103 0.000 1.216 17 H HN 1.080 nan 8.280 nan 0.000 0.317 18 A N 1.280 124.248 122.820 0.247 0.000 3.135 18 A HA 0.294 4.637 4.320 0.039 0.000 0.253 18 A C 1.701 179.487 177.584 0.338 0.000 1.638 18 A CA 0.491 52.696 52.037 0.279 0.000 1.295 18 A CB -0.359 18.808 19.000 0.279 0.000 1.106 18 A HN 0.337 nan 8.150 nan 0.000 0.648 19 T N 0.382 115.066 114.554 0.217 0.000 2.635 19 T HA -0.202 4.171 4.350 0.039 0.000 0.267 19 T C 2.145 176.889 174.700 0.073 0.000 1.040 19 T CA 2.148 64.323 62.100 0.125 0.000 1.156 19 T CB -0.332 68.576 68.868 0.067 0.000 0.863 19 T HN 0.684 nan 8.240 nan 0.000 0.430 20 G N 0.994 109.843 108.800 0.083 0.000 2.469 20 G HA2 -0.235 3.749 3.960 0.039 0.000 0.220 20 G HA3 -0.235 3.749 3.960 0.039 0.000 0.220 20 G C 1.462 176.394 174.900 0.053 0.000 1.136 20 G CA 0.912 46.044 45.100 0.053 0.000 0.759 20 G HN 0.552 nan 8.290 nan 0.000 0.562 21 E N -0.609 119.670 120.200 0.131 0.000 2.112 21 E HA 0.020 4.393 4.350 0.039 0.000 0.190 21 E C 2.336 178.884 176.600 -0.087 0.000 0.979 21 E CA 0.237 56.723 56.400 0.144 0.000 0.814 21 E CB -0.097 29.858 29.700 0.426 0.000 0.762 21 E HN 0.331 nan 8.360 nan 0.000 0.460 22 L N 1.036 122.134 121.223 -0.208 0.000 2.017 22 L HA -0.162 4.202 4.340 0.039 0.000 0.208 22 L C 2.205 178.827 176.870 -0.413 0.000 1.073 22 L CA 1.904 56.359 54.840 -0.642 0.000 0.745 22 L CB -0.793 40.846 42.059 -0.700 0.000 0.894 22 L HN 0.025 nan 8.230 nan 0.000 0.432 23 T N -0.016 114.393 114.554 -0.242 0.000 2.665 23 T HA -0.263 4.110 4.350 0.039 0.000 0.268 23 T C 1.870 176.452 174.700 -0.197 0.000 1.035 23 T CA 1.708 63.689 62.100 -0.198 0.000 1.151 23 T CB -0.591 68.211 68.868 -0.109 0.000 0.862 23 T HN 0.567 nan 8.240 nan 0.000 0.438 24 A N 0.792 123.522 122.820 -0.150 0.000 1.902 24 A HA 0.021 4.364 4.320 0.039 0.000 0.217 24 A C 2.331 179.804 177.584 -0.186 0.000 1.181 24 A CA 1.192 53.154 52.037 -0.124 0.000 0.623 24 A CB -0.808 18.161 19.000 -0.051 0.000 0.818 24 A HN 0.478 nan 8.150 nan 0.000 0.443 25 L N -0.690 120.378 121.223 -0.259 0.000 1.989 25 L HA -0.188 4.175 4.340 0.039 0.000 0.211 25 L C 2.513 179.143 176.870 -0.400 0.000 1.071 25 L CA 1.341 55.985 54.840 -0.327 0.000 0.749 25 L CB -0.488 41.302 42.059 -0.447 0.000 0.890 25 L HN 0.371 nan 8.230 nan 0.000 0.431 26 L N -1.393 119.554 121.223 -0.461 0.000 2.291 26 L HA -0.127 4.236 4.340 0.039 0.000 0.214 26 L C 2.597 179.219 176.870 -0.414 0.000 1.120 26 L CA 0.464 54.989 54.840 -0.525 0.000 0.799 26 L CB -0.352 41.342 42.059 -0.608 0.000 0.925 26 L HN 0.188 nan 8.230 nan 0.000 0.446 27 S N 0.054 115.573 115.700 -0.303 0.000 2.383 27 S HA -0.121 4.372 4.470 0.039 0.000 0.227 27 S C 2.227 176.705 174.600 -0.203 0.000 1.026 27 S CA 1.159 59.229 58.200 -0.217 0.000 0.981 27 S CB -0.099 63.011 63.200 -0.151 0.000 0.818 27 S HN 0.506 nan 8.310 nan 0.000 0.472 28 A N 1.971 124.661 122.820 -0.217 0.000 1.877 28 A HA -0.055 4.288 4.320 0.039 0.000 0.216 28 A C 1.975 179.420 177.584 -0.233 0.000 1.186 28 A CA 1.123 53.046 52.037 -0.190 0.000 0.620 28 A CB -0.608 18.290 19.000 -0.170 0.000 0.822 28 A HN 0.393 nan 8.150 nan 0.000 0.443 29 I N 1.155 121.512 120.570 -0.355 0.000 2.099 29 I HA -0.298 3.896 4.170 0.039 0.000 0.239 29 I C 2.554 178.478 176.117 -0.321 0.000 1.066 29 I CA 2.284 63.326 61.300 -0.431 0.000 1.324 29 I CB -1.404 36.142 38.000 -0.757 0.000 1.037 29 I HN 0.598 nan 8.210 nan 0.000 0.401 30 K N 1.166 121.346 120.400 -0.367 0.000 2.103 30 K HA -0.212 4.131 4.320 0.039 0.000 0.207 30 K C 2.204 178.768 176.600 -0.059 0.000 1.048 30 K CA 1.407 57.516 56.287 -0.298 0.000 0.930 30 K CB -0.812 31.433 32.500 -0.425 0.000 0.716 30 K HN 0.192 nan 8.250 nan 0.000 0.444 31 L N 2.047 123.222 121.223 -0.080 0.000 2.017 31 L HA 0.004 4.367 4.340 0.039 0.000 0.208 31 L C 2.423 179.273 176.870 -0.032 0.000 1.073 31 L CA 2.305 57.124 54.840 -0.035 0.000 0.745 31 L CB -1.054 40.970 42.059 -0.058 0.000 0.894 31 L HN 0.326 nan 8.230 nan 0.000 0.432 32 G N -1.080 107.680 108.800 -0.067 0.000 2.422 32 G HA2 -0.245 3.739 3.960 0.039 0.000 0.218 32 G HA3 -0.245 3.739 3.960 0.039 0.000 0.218 32 G C 1.592 176.507 174.900 0.024 0.000 1.146 32 G CA 0.826 45.893 45.100 -0.054 0.000 0.769 32 G HN 0.662 nan 8.290 nan 0.000 0.547 33 A N 0.707 123.564 122.820 0.060 0.000 1.933 33 A HA 0.021 4.365 4.320 0.039 0.000 0.218 33 A C 2.302 180.022 177.584 0.226 0.000 1.175 33 A CA 1.920 54.092 52.037 0.225 0.000 0.628 33 A CB -0.308 18.788 19.000 0.160 0.000 0.814 33 A HN 0.384 nan 8.150 nan 0.000 0.444 34 K N -0.546 119.911 120.400 0.095 0.000 2.097 34 K HA 0.004 4.348 4.320 0.039 0.000 0.205 34 K C 1.751 178.395 176.600 0.073 0.000 1.050 34 K CA 1.363 57.650 56.287 -0.001 0.000 0.938 34 K CB -0.302 32.173 32.500 -0.041 0.000 0.718 34 K HN 0.524 nan 8.250 nan 0.000 0.442 35 I N 0.953 121.561 120.570 0.063 0.000 2.202 35 I HA -0.279 3.915 4.170 0.039 0.000 0.242 35 I C 2.194 178.399 176.117 0.147 0.000 1.091 35 I CA 1.265 62.614 61.300 0.082 0.000 1.368 35 I CB -0.209 37.795 38.000 0.006 0.000 1.058 35 I HN 0.098 nan 8.210 nan 0.000 0.410 36 I N 0.064 120.692 120.570 0.097 0.000 2.179 36 I HA -0.359 3.835 4.170 0.039 0.000 0.242 36 I C 2.707 178.771 176.117 -0.088 0.000 1.088 36 I CA 1.676 63.003 61.300 0.045 0.000 1.357 36 I CB -0.675 37.256 38.000 -0.114 0.000 1.051 36 I HN 0.327 nan 8.210 nan 0.000 0.409 37 H N 1.467 120.452 119.070 -0.141 0.000 2.319 37 H HA -0.251 4.314 4.556 0.014 0.000 0.297 37 H C 2.380 177.672 175.328 -0.060 0.000 1.097 37 H CA 2.205 58.195 56.048 -0.096 0.000 1.285 37 H CB -0.189 29.583 29.762 0.017 0.000 1.368 37 H HN 0.119 nan 8.280 nan 0.000 0.495 38 R N -0.105 120.307 120.500 -0.147 0.000 2.091 38 R HA -0.148 4.215 4.340 0.039 0.000 0.238 38 R C 1.580 177.776 176.300 -0.173 0.000 1.136 38 R CA 2.165 58.158 56.100 -0.178 0.000 0.959 38 R CB -0.279 30.005 30.300 -0.026 0.000 0.856 38 R HN 0.407 nan 8.270 nan 0.000 0.437 39 D N -0.142 120.186 120.400 -0.121 0.000 2.183 39 D HA -0.050 4.613 4.640 0.039 0.000 0.203 39 D C 1.780 177.959 176.300 -0.202 0.000 0.969 39 D CA 0.989 54.867 54.000 -0.204 0.000 0.842 39 D CB 0.126 40.719 40.800 -0.344 0.000 0.957 39 D HN 0.296 nan 8.370 nan 0.000 0.484 40 I N 0.073 120.524 120.570 -0.198 0.000 2.333 40 I HA -0.150 4.043 4.170 0.039 0.000 0.246 40 I C 1.992 178.017 176.117 -0.154 0.000 1.106 40 I CA 0.644 61.839 61.300 -0.175 0.000 1.411 40 I CB -0.247 37.632 38.000 -0.202 0.000 1.082 40 I HN 0.022 nan 8.210 nan 0.000 0.420 41 N N 1.103 119.667 118.700 -0.226 0.000 2.573 41 N HA -0.114 4.649 4.740 0.039 0.000 0.187 41 N C 0.680 176.111 175.510 -0.132 0.000 1.107 41 N CA 0.683 53.614 53.050 -0.198 0.000 0.918 41 N CB 0.251 38.519 38.487 -0.366 0.000 0.966 41 N HN 0.305 nan 8.380 nan 0.000 0.448 42 K N -0.845 119.475 120.400 -0.133 0.000 2.734 42 K HA 0.221 4.565 4.320 0.039 0.000 0.200 42 K C 0.439 176.977 176.600 -0.103 0.000 1.120 42 K CA -0.231 55.994 56.287 -0.103 0.000 1.067 42 K CB 1.054 33.493 32.500 -0.102 0.000 0.771 42 K HN 0.018 nan 8.250 nan 0.000 0.481 43 A N 0.856 123.615 122.820 -0.102 0.000 1.902 43 A HA -0.069 4.274 4.320 0.039 0.000 0.217 43 A C 2.100 179.641 177.584 -0.072 0.000 1.181 43 A CA 2.089 54.067 52.037 -0.097 0.000 0.623 43 A CB -0.693 18.257 19.000 -0.084 0.000 0.818 43 A HN 0.428 nan 8.150 nan 0.000 0.443 44 G N -0.141 108.626 108.800 -0.056 0.000 2.402 44 G HA2 0.043 4.026 3.960 0.039 0.000 0.216 44 G HA3 0.043 4.026 3.960 0.039 0.000 0.216 44 G C 0.934 175.808 174.900 -0.044 0.000 1.162 44 G CA 0.616 45.692 45.100 -0.041 0.000 0.777 44 G HN 0.440 nan 8.290 nan 0.000 0.539 64 K N 1.282 121.687 120.400 0.009 0.000 2.103 64 K HA -0.090 4.253 4.320 0.039 0.000 0.207 64 K C 1.870 178.494 176.600 0.040 0.000 1.048 64 K CA 1.265 57.560 56.287 0.014 0.000 0.930 64 K CB 0.062 32.553 32.500 -0.014 0.000 0.716 64 K HN 0.062 nan 8.250 nan 0.000 0.444 65 L N 1.581 122.820 121.223 0.027 0.000 2.201 65 L HA -0.131 4.232 4.340 0.039 0.000 0.212 65 L C 1.405 178.338 176.870 0.104 0.000 1.105 65 L CA 1.671 56.551 54.840 0.067 0.000 0.775 65 L CB -0.272 41.794 42.059 0.011 0.000 0.913 65 L HN 0.180 nan 8.230 nan 0.000 0.440 66 D N -0.610 119.827 120.400 0.061 0.000 2.097 66 D HA -0.206 4.457 4.640 0.039 0.000 0.195 66 D C 2.102 178.432 176.300 0.050 0.000 0.989 66 D CA 1.430 55.457 54.000 0.046 0.000 0.827 66 D CB -0.049 40.765 40.800 0.023 0.000 0.966 66 D HN 0.294 nan 8.370 nan 0.000 0.456 67 L N 0.296 121.557 121.223 0.062 0.000 2.056 67 L HA -0.101 4.262 4.340 0.039 0.000 0.207 67 L C 2.129 179.049 176.870 0.084 0.000 1.078 67 L CA 1.284 56.159 54.840 0.058 0.000 0.749 67 L CB -0.847 41.247 42.059 0.059 0.000 0.901 67 L HN -0.094 nan 8.230 nan 0.000 0.433 68 F N 0.424 120.360 119.950 -0.023 0.000 2.069 68 F HA -0.205 4.342 4.527 0.034 0.000 0.298 68 F C 2.345 178.130 175.800 -0.024 0.000 1.113 68 F CA 1.770 59.753 58.000 -0.027 0.000 1.214 68 F CB -0.814 38.162 39.000 -0.040 0.000 0.978 68 F HN 0.149 nan 8.300 nan 0.000 0.474 69 A N 0.106 122.934 122.820 0.014 0.000 1.883 69 A HA -0.289 4.054 4.320 0.039 0.000 0.217 69 A C 2.050 179.574 177.584 -0.100 0.000 1.186 69 A CA 2.076 54.068 52.037 -0.075 0.000 0.624 69 A CB -1.339 17.680 19.000 0.031 0.000 0.822 69 A HN 0.575 nan 8.150 nan 0.000 0.444 70 N N -0.354 118.317 118.700 -0.049 0.000 2.069 70 N HA -0.174 4.589 4.740 0.039 0.000 0.191 70 N C 1.661 177.133 175.510 -0.063 0.000 1.031 70 N CA 1.871 54.899 53.050 -0.038 0.000 0.852 70 N CB -0.174 38.300 38.487 -0.020 0.000 1.018 70 N HN 0.426 nan 8.380 nan 0.000 0.423 71 E N 0.429 120.568 120.200 -0.101 0.000 2.047 71 E HA -0.120 4.253 4.350 0.039 0.000 0.191 71 E C 1.814 178.309 176.600 -0.175 0.000 0.987 71 E CA 0.858 57.189 56.400 -0.115 0.000 0.799 71 E CB -0.186 29.447 29.700 -0.112 0.000 0.752 71 E HN 0.377 nan 8.360 nan 0.000 0.449 72 K N 0.721 120.930 120.400 -0.319 0.000 2.057 72 K HA -0.044 4.299 4.320 0.039 0.000 0.207 72 K C 2.426 178.919 176.600 -0.179 0.000 1.049 72 K CA 0.602 56.697 56.287 -0.320 0.000 0.931 72 K CB -0.553 31.629 32.500 -0.530 0.000 0.714 72 K HN 0.176 nan 8.250 nan 0.000 0.440 73 L N 0.831 121.975 121.223 -0.130 0.000 2.093 73 L HA -0.124 4.240 4.340 0.039 0.000 0.208 73 L C 2.662 179.518 176.870 -0.022 0.000 1.085 73 L CA 1.136 55.935 54.840 -0.068 0.000 0.755 73 L CB -0.320 41.722 42.059 -0.029 0.000 0.904 73 L HN 0.164 nan 8.230 nan 0.000 0.435 74 K N 0.396 120.798 120.400 0.004 0.000 2.026 74 K HA -0.176 4.168 4.320 0.039 0.000 0.208 74 K C 2.149 178.754 176.600 0.008 0.000 1.048 74 K CA 1.387 57.731 56.287 0.095 0.000 0.929 74 K CB -0.118 32.442 32.500 0.101 0.000 0.713 74 K HN 0.240 nan 8.250 nan 0.000 0.439 75 A N 0.894 123.673 122.820 -0.068 0.000 1.933 75 A HA -0.085 4.258 4.320 0.039 0.000 0.218 75 A C 2.309 179.805 177.584 -0.146 0.000 1.175 75 A CA 1.830 53.791 52.037 -0.126 0.000 0.628 75 A CB -0.817 18.116 19.000 -0.112 0.000 0.814 75 A HN 0.494 nan 8.150 nan 0.000 0.444 76 A N -0.209 122.542 122.820 -0.115 0.000 1.877 76 A HA -0.031 4.313 4.320 0.039 0.000 0.216 76 A C 2.171 179.688 177.584 -0.112 0.000 1.186 76 A CA 1.461 53.431 52.037 -0.111 0.000 0.620 76 A CB -0.643 18.294 19.000 -0.105 0.000 0.822 76 A HN 0.459 nan 8.150 nan 0.000 0.443 77 L N -0.583 120.596 121.223 -0.074 0.000 2.042 77 L HA -0.220 4.143 4.340 0.039 0.000 0.210 77 L C 2.676 179.485 176.870 -0.102 0.000 1.076 77 L CA 1.987 56.817 54.840 -0.016 0.000 0.749 77 L CB -0.381 41.766 42.059 0.148 0.000 0.893 77 L HN 0.477 nan 8.230 nan 0.000 0.432 78 K N 0.369 120.533 120.400 -0.392 0.000 2.057 78 K HA -0.168 4.175 4.320 0.039 0.000 0.207 78 K C 2.042 178.432 176.600 -0.350 0.000 1.049 78 K CA 1.275 57.094 56.287 -0.781 0.000 0.931 78 K CB -0.085 31.701 32.500 -1.190 0.000 0.714 78 K HN 0.271 nan 8.250 nan 0.000 0.440 79 A N 1.212 123.891 122.820 -0.235 0.000 2.125 79 A HA -0.089 4.254 4.320 0.039 0.000 0.219 79 A C 1.720 179.252 177.584 -0.086 0.000 1.156 79 A CA 0.920 52.874 52.037 -0.138 0.000 0.671 79 A CB -0.247 18.685 19.000 -0.113 0.000 0.794 79 A HN 0.203 nan 8.150 nan 0.000 0.459 80 R N -0.707 119.747 120.500 -0.077 0.000 2.297 80 R HA 0.001 4.365 4.340 0.039 0.000 0.197 80 R C 0.101 176.409 176.300 0.013 0.000 0.943 80 R CA 0.724 56.803 56.100 -0.034 0.000 1.038 80 R CB -0.851 29.425 30.300 -0.040 0.000 0.957 80 R HN 0.600 nan 8.270 nan 0.000 0.484 81 D N 0.216 120.622 120.400 0.009 0.000 2.686 81 D HA -0.216 4.447 4.640 0.039 0.000 0.235 81 D C 0.321 176.716 176.300 0.160 0.000 1.160 81 D CA 0.661 54.712 54.000 0.085 0.000 0.645 81 D CB -1.113 39.761 40.800 0.124 0.000 1.039 81 D HN 0.468 nan 8.370 nan 0.000 0.423 82 I N -1.038 119.611 120.570 0.132 0.000 4.779 82 I HA 0.182 4.375 4.170 0.039 0.000 0.339 82 I C -0.547 175.708 176.117 0.230 0.000 1.293 82 I CA -0.136 61.280 61.300 0.192 0.000 1.324 82 I CB 0.768 38.863 38.000 0.158 0.000 1.424 82 I HN -0.020 nan 8.210 nan 0.000 0.489 83 V N 1.930 121.973 119.914 0.215 0.000 2.459 83 V HA 0.481 4.624 4.120 0.039 0.000 0.295 83 V C 1.150 177.407 176.094 0.271 0.000 1.029 83 V CA 0.113 62.573 62.300 0.268 0.000 0.874 83 V CB 1.433 33.452 31.823 0.327 0.000 0.985 83 V HN 0.225 nan 8.190 nan 0.000 0.438 84 A N 3.666 126.557 122.820 0.119 0.000 1.968 84 A HA 0.525 4.868 4.320 0.039 0.000 0.217 84 A C 1.077 178.634 177.584 -0.046 0.000 1.169 84 A CA 1.326 53.388 52.037 0.043 0.000 0.638 84 A CB -0.198 18.790 19.000 -0.020 0.000 0.812 84 A HN 1.354 nan 8.150 nan 0.000 0.446 85 G N -1.820 106.868 108.800 -0.187 0.000 2.368 85 G HA2 0.511 4.495 3.960 0.039 0.000 0.293 85 G HA3 0.511 4.495 3.960 0.039 0.000 0.293 85 G C -1.118 173.655 174.900 -0.211 0.000 1.467 85 G CA -0.139 44.625 45.100 -0.560 0.000 0.804 85 G HN 0.935 nan 8.290 nan 0.000 0.535 86 I N -2.359 118.020 120.570 -0.318 0.000 3.145 86 I HA 1.003 5.196 4.170 0.039 0.000 0.313 86 I C -0.124 175.899 176.117 -0.157 0.000 1.122 86 I CA -1.588 59.722 61.300 0.018 0.000 0.987 86 I CB 2.323 40.327 38.000 0.006 0.000 1.236 86 I HN 1.238 nan 8.210 nan 0.000 0.453 87 A N 1.951 124.772 122.820 0.001 0.000 2.353 87 A HA 0.809 5.152 4.320 0.039 0.000 0.299 87 A C -0.785 176.924 177.584 0.208 0.000 1.089 87 A CA -0.441 51.545 52.037 -0.085 0.000 0.736 87 A CB 1.178 20.078 19.000 -0.167 0.000 1.195 87 A HN 0.841 nan 8.150 nan 0.000 0.447 88 S N 0.772 116.479 115.700 0.012 0.000 2.532 88 S HA 0.361 4.854 4.470 0.039 0.000 0.301 88 S C 0.813 175.066 174.600 -0.577 0.000 1.083 88 S CA -0.302 57.801 58.200 -0.162 0.000 1.025 88 S CB 1.606 64.755 63.200 -0.085 0.000 1.056 88 S HN 0.790 nan 8.310 nan 0.000 0.494 89 E N 1.676 121.351 120.200 -0.875 0.000 2.265 89 E HA -0.146 4.228 4.350 0.039 0.000 0.196 89 E C 1.017 177.432 176.600 -0.310 0.000 0.996 89 E CA 1.204 57.078 56.400 -0.875 0.000 0.832 89 E CB 0.151 29.515 29.700 -0.559 0.000 0.756 89 E HN 0.627 nan 8.360 nan 0.000 0.491 90 E N 0.765 120.842 120.200 -0.204 0.000 2.051 90 E HA -0.058 4.315 4.350 0.039 0.000 0.189 90 E C 0.399 176.967 176.600 -0.054 0.000 0.979 90 E CA 0.547 56.891 56.400 -0.093 0.000 0.803 90 E CB -0.111 29.551 29.700 -0.065 0.000 0.761 90 E HN 0.264 nan 8.360 nan 0.000 0.451 91 E N 1.855 122.023 120.200 -0.054 0.000 2.392 91 E HA -0.014 4.360 4.350 0.039 0.000 0.264 91 E C 0.492 177.128 176.600 0.060 0.000 1.024 91 E CA 0.128 56.518 56.400 -0.016 0.000 0.903 91 E CB 0.702 30.380 29.700 -0.036 0.000 0.963 91 E HN 0.130 nan 8.360 nan 0.000 0.432 92 D N 1.225 121.639 120.400 0.024 0.000 2.201 92 D HA -0.035 4.628 4.640 0.039 0.000 0.209 92 D C 0.181 176.543 176.300 0.104 0.000 0.961 92 D CA 0.988 55.001 54.000 0.021 0.000 0.861 92 D CB 0.587 41.353 40.800 -0.057 0.000 0.997 92 D HN 0.359 nan 8.370 nan 0.000 0.486 93 E N 0.718 120.930 120.200 0.022 0.000 2.243 93 E HA 0.358 4.732 4.350 0.039 0.000 0.260 93 E C 0.560 177.101 176.600 -0.098 0.000 0.985 93 E CA -0.809 55.578 56.400 -0.022 0.000 0.858 93 E CB 1.895 31.574 29.700 -0.034 0.000 1.210 93 E HN 0.115 nan 8.360 nan 0.000 0.411 94 I N -2.318 118.135 120.570 -0.194 0.000 2.945 94 I HA 0.314 4.507 4.170 0.039 0.000 0.292 94 I C -0.171 175.801 176.117 -0.242 0.000 1.093 94 I CA -0.873 60.202 61.300 -0.375 0.000 1.336 94 I CB 0.694 38.313 38.000 -0.636 0.000 1.435 94 I HN -0.058 nan 8.210 nan 0.000 0.593 95 V N 5.130 124.878 119.914 -0.276 0.000 2.350 95 V HA 0.276 4.419 4.120 0.039 0.000 0.285 95 V C 0.155 176.084 176.094 -0.274 0.000 1.014 95 V CA -0.636 61.549 62.300 -0.191 0.000 0.831 95 V CB 1.091 32.834 31.823 -0.133 0.000 1.000 95 V HN 0.561 nan 8.190 nan 0.000 0.433 96 V N 5.513 125.349 119.914 -0.131 0.000 2.461 96 V HA 0.357 4.500 4.120 0.039 0.000 0.275 96 V C -0.157 175.960 176.094 0.039 0.000 1.047 96 V CA -0.307 61.940 62.300 -0.088 0.000 0.955 96 V CB 1.029 32.850 31.823 -0.003 0.000 0.988 96 V HN 0.609 nan 8.190 nan 0.000 0.471 97 F N 3.201 123.172 119.950 0.034 0.000 2.405 97 F HA 0.280 4.830 4.527 0.039 0.000 0.358 97 F C 0.858 176.661 175.800 0.003 0.000 1.151 97 F CA -1.057 56.951 58.000 0.014 0.000 1.161 97 F CB 0.112 39.116 39.000 0.007 0.000 1.245 97 F HN 0.564 nan 8.300 nan 0.000 0.545 98 E N 1.948 122.269 120.200 0.202 0.000 2.415 98 E HA 0.344 4.717 4.350 0.039 0.000 0.260 98 E C 1.117 177.771 176.600 0.091 0.000 1.016 98 E CA 0.834 57.300 56.400 0.111 0.000 0.924 98 E CB 0.174 29.923 29.700 0.081 0.000 0.961 98 E HN 0.929 nan 8.360 nan 0.000 0.459 99 G N 3.199 112.047 108.800 0.080 0.000 2.179 99 G HA2 -0.246 3.737 3.960 0.039 0.000 0.220 99 G HA3 -0.246 3.737 3.960 0.039 0.000 0.220 99 G C 0.525 175.475 174.900 0.083 0.000 0.990 99 G CA 0.024 45.174 45.100 0.082 0.000 0.646 99 G HN 0.624 nan 8.290 nan 0.000 0.517 100 C N 0.866 120.184 119.300 0.031 0.000 3.125 100 C HA 0.418 4.902 4.460 0.039 0.000 0.284 100 C C 1.956 176.803 174.990 -0.237 0.000 1.386 100 C CA 0.097 59.021 59.018 -0.157 0.000 1.763 100 C CB 0.063 27.823 27.740 0.033 0.000 2.377 100 C HN 0.524 nan 8.230 nan 0.000 0.620 101 E N 1.519 121.676 120.200 -0.072 0.000 2.219 101 E HA -0.247 4.127 4.350 0.039 0.000 0.198 101 E C 1.567 178.141 176.600 -0.044 0.000 0.998 101 E CA 1.742 58.124 56.400 -0.030 0.000 0.818 101 E CB -0.485 29.232 29.700 0.028 0.000 0.741 101 E HN 0.911 nan 8.360 nan 0.000 0.477 102 H N -0.793 118.301 119.070 0.039 0.000 2.524 102 H HA 0.344 4.923 4.556 0.038 0.000 0.282 102 H C 0.571 175.912 175.328 0.021 0.000 1.016 102 H CA 0.423 56.485 56.048 0.023 0.000 1.270 102 H CB -0.274 29.503 29.762 0.025 0.000 1.394 102 H HN 0.096 nan 8.280 nan 0.000 0.568 103 A N 1.742 124.330 122.820 -0.386 0.000 2.445 103 A HA 0.179 4.522 4.320 0.039 0.000 0.242 103 A C 0.986 178.527 177.584 -0.072 0.000 1.075 103 A CA 0.053 52.005 52.037 -0.141 0.000 0.777 103 A CB 0.278 19.202 19.000 -0.128 0.000 1.013 103 A HN 0.772 nan 8.150 nan 0.000 0.493 104 K N 0.541 120.874 120.400 -0.111 0.000 2.438 104 K HA 0.282 4.625 4.320 0.039 0.000 0.205 104 K C -1.301 175.073 176.600 -0.377 0.000 1.033 104 K CA -0.138 55.996 56.287 -0.256 0.000 1.089 104 K CB 0.286 32.581 32.500 -0.341 0.000 0.857 104 K HN 0.536 nan 8.250 nan 0.000 0.522 105 Y N 1.023 121.336 120.300 0.021 0.000 2.485 105 Y HA 0.436 5.010 4.550 0.040 0.000 0.345 105 Y C -0.126 175.768 175.900 -0.010 0.000 0.998 105 Y CA -1.382 56.738 58.100 0.033 0.000 1.059 105 Y CB 2.208 40.728 38.460 0.099 0.000 1.234 105 Y HN -0.043 nan 8.280 nan 0.000 0.461 106 V N -0.215 119.783 119.914 0.141 0.000 2.914 106 V HA 0.935 5.078 4.120 0.039 0.000 0.314 106 V C -1.265 174.902 176.094 0.122 0.000 1.084 106 V CA -1.028 61.258 62.300 -0.023 0.000 0.963 106 V CB 1.720 33.214 31.823 -0.549 0.000 1.025 106 V HN 0.464 nan 8.190 nan 0.000 0.432 107 V N 3.913 123.951 119.914 0.206 0.000 2.638 107 V HA 0.618 4.761 4.120 0.039 0.000 0.306 107 V C -0.483 175.824 176.094 0.354 0.000 1.052 107 V CA -0.282 62.172 62.300 0.257 0.000 0.885 107 V CB 1.487 33.427 31.823 0.196 0.000 0.999 107 V HN 0.851 nan 8.190 nan 0.000 0.424 111 P HA -0.092 nan 4.420 nan 0.000 0.216 111 P C 0.458 177.817 177.300 0.098 0.000 1.154 111 P CA 0.599 63.738 63.100 0.065 0.000 0.865 111 P CB 0.855 32.569 31.700 0.023 0.000 0.789 112 L N 0.161 121.427 121.223 0.072 0.000 2.514 112 L HA 0.352 4.715 4.340 0.039 0.000 0.257 112 L C -1.091 175.819 176.870 0.067 0.000 1.101 112 L CA -0.904 53.993 54.840 0.094 0.000 0.911 112 L CB 0.799 42.899 42.059 0.068 0.000 1.162 112 L HN -0.276 nan 8.230 nan 0.000 0.477 113 D N 3.280 123.723 120.400 0.072 0.000 2.343 113 D HA 0.515 5.178 4.640 0.039 0.000 0.255 113 D C 0.973 177.298 176.300 0.043 0.000 1.187 113 D CA 1.164 55.184 54.000 0.033 0.000 0.875 113 D CB 0.718 41.517 40.800 -0.001 0.000 1.136 113 D HN 0.819 nan 8.370 nan 0.000 0.469 114 G N 3.013 111.835 108.800 0.036 0.000 2.327 114 G HA2 -0.244 3.739 3.960 0.039 0.000 0.159 114 G HA3 -0.244 3.739 3.960 0.039 0.000 0.159 114 G C 1.041 175.969 174.900 0.046 0.000 1.056 114 G CA 0.321 45.447 45.100 0.042 0.000 0.751 114 G HN 0.763 nan 8.290 nan 0.000 0.488 115 S N 0.013 115.738 115.700 0.042 0.000 2.381 115 S HA -0.252 4.241 4.470 0.039 0.000 0.230 115 S C 2.601 177.224 174.600 0.038 0.000 1.052 115 S CA 2.444 60.666 58.200 0.037 0.000 1.068 115 S CB -0.786 62.434 63.200 0.034 0.000 0.918 115 S HN 2.001 nan 8.310 nan 0.000 0.448 116 S N 1.734 117.462 115.700 0.047 0.000 2.595 116 S HA 0.079 4.572 4.470 0.039 0.000 0.235 116 S C 1.221 175.845 174.600 0.040 0.000 0.974 116 S CA 0.507 58.736 58.200 0.047 0.000 0.942 116 S CB -0.561 62.677 63.200 0.063 0.000 0.766 116 S HN 0.618 nan 8.310 nan 0.000 0.536 117 N N 0.738 119.460 118.700 0.037 0.000 2.348 117 N HA 0.226 4.989 4.740 0.039 0.000 0.183 117 N C 1.270 176.797 175.510 0.028 0.000 1.094 117 N CA 0.107 53.177 53.050 0.034 0.000 0.885 117 N CB 0.024 38.534 38.487 0.037 0.000 1.065 117 N HN 0.300 nan 8.380 nan 0.000 0.472 118 I N 2.592 123.176 120.570 0.023 0.000 2.118 118 I HA -0.259 3.935 4.170 0.039 0.000 0.241 118 I C 1.414 177.532 176.117 0.001 0.000 1.070 118 I CA 1.613 62.917 61.300 0.008 0.000 1.327 118 I CB -1.013 36.985 38.000 -0.003 0.000 1.034 118 I HN 0.080 nan 8.210 nan 0.000 0.405 119 D N 0.703 121.105 120.400 0.003 0.000 2.310 119 D HA -0.078 4.585 4.640 0.039 0.000 0.212 119 D C 1.778 178.081 176.300 0.005 0.000 0.965 119 D CA 0.964 54.964 54.000 -0.001 0.000 0.879 119 D CB 0.002 40.804 40.800 0.002 0.000 0.921 119 D HN 0.431 nan 8.370 nan 0.000 0.510 120 V N -1.804 118.118 119.914 0.013 0.000 3.342 120 V HA 0.228 4.371 4.120 0.039 0.000 0.322 120 V C 0.543 176.648 176.094 0.018 0.000 1.370 120 V CA -0.314 61.996 62.300 0.016 0.000 1.170 120 V CB -0.730 31.106 31.823 0.022 0.000 1.101 120 V HN -0.056 nan 8.190 nan 0.000 0.442 121 N N -0.197 118.512 118.700 0.016 0.000 2.714 121 N HA -0.175 4.588 4.740 0.039 0.000 0.250 121 N C -0.339 175.191 175.510 0.034 0.000 1.117 121 N CA 1.083 54.146 53.050 0.021 0.000 0.719 121 N CB -1.487 37.011 38.487 0.017 0.000 1.081 121 N HN 0.565 nan 8.380 nan 0.000 0.557 122 V N 0.115 120.051 119.914 0.036 0.000 2.713 122 V HA 0.419 4.563 4.120 0.039 0.000 0.307 122 V C 0.843 176.972 176.094 0.058 0.000 1.052 122 V CA -0.762 61.563 62.300 0.043 0.000 0.967 122 V CB 1.771 33.614 31.823 0.034 0.000 1.019 122 V HN 0.280 nan 8.190 nan 0.000 0.459 123 S N 2.286 118.024 115.700 0.065 0.000 2.573 123 S HA 0.278 4.771 4.470 0.039 0.000 0.297 123 S C -0.081 174.573 174.600 0.088 0.000 1.280 123 S CA -0.116 58.135 58.200 0.086 0.000 1.061 123 S CB 0.345 63.584 63.200 0.065 0.000 0.812 123 S HN 0.865 nan 8.310 nan 0.000 0.500 124 V N 0.400 120.404 119.914 0.149 0.000 3.167 124 V HA 1.105 5.248 4.120 0.039 0.000 0.310 124 V C 0.166 176.408 176.094 0.247 0.000 1.207 124 V CA -0.438 61.959 62.300 0.161 0.000 1.059 124 V CB 1.760 33.678 31.823 0.157 0.000 1.079 124 V HN 0.939 nan 8.190 nan 0.000 0.446 125 G N -0.633 108.297 108.800 0.217 0.000 2.721 125 G HA2 0.689 4.673 3.960 0.039 0.000 0.296 125 G HA3 0.689 4.673 3.960 0.039 0.000 0.296 125 G C -1.278 173.761 174.900 0.231 0.000 1.383 125 G CA -0.331 44.867 45.100 0.165 0.000 0.788 125 G HN 0.940 nan 8.290 nan 0.000 0.500 126 T N 0.467 115.116 114.554 0.159 0.000 2.861 126 T HA 0.629 5.003 4.350 0.039 0.000 0.287 126 T C -0.551 174.258 174.700 0.182 0.000 1.003 126 T CA -0.132 62.089 62.100 0.203 0.000 0.977 126 T CB 1.225 70.251 68.868 0.263 0.000 0.996 126 T HN 0.419 nan 8.240 nan 0.000 0.448 127 I N 3.931 124.598 120.570 0.162 0.000 2.509 127 I HA 0.676 4.869 4.170 0.039 0.000 0.293 127 I C -0.948 175.303 176.117 0.224 0.000 1.020 127 I CA -1.179 60.196 61.300 0.124 0.000 1.088 127 I CB 1.638 39.642 38.000 0.007 0.000 1.267 127 I HN 0.631 nan 8.210 nan 0.000 0.430 128 F N 2.796 122.771 119.950 0.042 0.000 2.599 128 F HA 0.816 5.366 4.527 0.038 0.000 0.311 128 F C -0.640 175.182 175.800 0.037 0.000 1.076 128 F CA -0.999 57.027 58.000 0.043 0.000 0.937 128 F CB 1.799 40.803 39.000 0.008 0.000 1.282 128 F HN 0.304 nan 8.300 nan 0.000 0.460 129 S N 2.686 118.506 115.700 0.200 0.000 2.571 129 S HA 0.798 5.291 4.470 0.039 0.000 0.284 129 S C -1.315 173.355 174.600 0.116 0.000 1.128 129 S CA -0.586 57.650 58.200 0.060 0.000 0.970 129 S CB 0.912 64.138 63.200 0.043 0.000 1.039 129 S HN 0.655 nan 8.310 nan 0.000 0.485 130 I N 4.604 125.178 120.570 0.006 0.000 2.436 130 I HA 0.459 4.652 4.170 0.039 0.000 0.289 130 I C -1.330 174.733 176.117 -0.089 0.000 1.010 130 I CA -0.651 60.684 61.300 0.059 0.000 1.098 130 I CB 1.508 39.583 38.000 0.124 0.000 1.266 130 I HN 0.578 nan 8.210 nan 0.000 0.434 131 Y N 3.955 124.318 120.300 0.106 0.000 2.524 131 Y HA 0.547 5.120 4.550 0.039 0.000 0.344 131 Y C 0.139 176.100 175.900 0.101 0.000 1.012 131 Y CA -0.829 57.303 58.100 0.053 0.000 1.068 131 Y CB 1.821 40.235 38.460 -0.077 0.000 1.249 131 Y HN 0.440 nan 8.280 nan 0.000 0.468 132 R N 2.743 123.381 120.500 0.230 0.000 2.297 132 R HA 0.348 4.711 4.340 0.039 0.000 0.308 132 R C -0.154 176.134 176.300 -0.021 0.000 1.029 132 R CA -0.771 55.367 56.100 0.063 0.000 0.929 132 R CB 0.629 30.924 30.300 -0.008 0.000 1.046 132 R HN 0.826 nan 8.270 nan 0.000 0.461 133 R N 2.483 122.923 120.500 -0.100 0.000 2.784 133 R HA 0.026 4.389 4.340 0.039 0.000 0.266 133 R C 0.664 176.898 176.300 -0.110 0.000 1.044 133 R CA -0.084 55.934 56.100 -0.136 0.000 1.151 133 R CB 0.408 30.622 30.300 -0.143 0.000 1.037 133 R HN 0.521 nan 8.270 nan 0.000 0.478 134 V N -2.044 117.803 119.914 -0.111 0.000 3.085 134 V HA 0.034 4.177 4.120 0.039 0.000 0.245 134 V C 0.928 176.981 176.094 -0.068 0.000 1.114 134 V CA 0.684 62.934 62.300 -0.084 0.000 1.108 134 V CB -0.304 31.469 31.823 -0.084 0.000 0.798 134 V HN 0.910 nan 8.190 nan 0.000 0.471 135 T N 0.107 114.620 114.554 -0.069 0.000 2.918 135 T HA 0.433 4.806 4.350 0.039 0.000 0.302 135 T C -2.515 172.158 174.700 -0.046 0.000 1.045 135 T CA -1.335 60.736 62.100 -0.048 0.000 1.114 135 T CB 0.429 69.274 68.868 -0.038 0.000 0.965 135 T HN 0.303 nan 8.240 nan 0.000 0.540 136 P HA 0.152 nan 4.420 nan 0.000 0.265 136 P C 0.391 177.677 177.300 -0.023 0.000 1.193 136 P CA -0.526 62.558 63.100 -0.027 0.000 0.765 136 P CB 0.170 31.860 31.700 -0.017 0.000 0.823 137 V N 0.638 120.539 119.914 -0.022 0.000 3.332 137 V HA 0.336 4.479 4.120 0.039 0.000 0.305 137 V C 1.576 177.675 176.094 0.009 0.000 1.114 137 V CA 0.551 62.845 62.300 -0.010 0.000 1.194 137 V CB -0.718 31.105 31.823 0.000 0.000 1.027 137 V HN 0.953 nan 8.190 nan 0.000 0.492 138 G N 1.564 110.380 108.800 0.026 0.000 2.304 138 G HA2 -0.231 3.752 3.960 0.039 0.000 0.252 138 G HA3 -0.231 3.752 3.960 0.039 0.000 0.252 138 G C 0.466 175.380 174.900 0.023 0.000 1.014 138 G CA 0.879 46.000 45.100 0.035 0.000 0.619 138 G HN 1.971 nan 8.290 nan 0.000 0.525 139 T N 0.074 114.634 114.554 0.010 0.000 2.943 139 T HA 0.711 5.084 4.350 0.039 0.000 0.284 139 T C -2.459 172.246 174.700 0.008 0.000 1.015 139 T CA -1.352 60.753 62.100 0.008 0.000 1.042 139 T CB 2.926 71.795 68.868 0.002 0.000 1.055 139 T HN 0.232 nan 8.240 nan 0.000 0.500 140 P HA 0.263 nan 4.420 nan 0.000 0.275 140 P C 0.418 177.730 177.300 0.021 0.000 1.227 140 P CA -0.513 62.598 63.100 0.019 0.000 0.781 140 P CB 0.780 32.493 31.700 0.023 0.000 0.906 141 V N 0.935 120.868 119.914 0.032 0.000 3.237 141 V HA 0.496 4.640 4.120 0.039 0.000 0.305 141 V C 0.571 176.724 176.094 0.098 0.000 1.096 141 V CA 0.144 62.476 62.300 0.054 0.000 1.130 141 V CB -0.002 31.873 31.823 0.086 0.000 1.048 141 V HN 0.865 nan 8.190 nan 0.000 0.484 142 T N -1.426 113.197 114.554 0.115 0.000 2.865 142 T HA 0.464 4.837 4.350 0.039 0.000 0.294 142 T C 0.570 175.391 174.700 0.202 0.000 1.119 142 T CA -0.302 61.866 62.100 0.112 0.000 1.007 142 T CB 1.833 70.729 68.868 0.047 0.000 1.225 142 T HN 0.698 nan 8.240 nan 0.000 0.515 143 E N 0.117 120.397 120.200 0.132 0.000 2.219 143 E HA -0.232 4.142 4.350 0.039 0.000 0.198 143 E C 1.697 178.370 176.600 0.122 0.000 0.998 143 E CA 1.339 57.826 56.400 0.145 0.000 0.818 143 E CB -0.018 29.704 29.700 0.037 0.000 0.741 143 E HN 0.813 nan 8.360 nan 0.000 0.477 144 E N 0.881 121.111 120.200 0.051 0.000 2.130 144 E HA -0.226 4.148 4.350 0.039 0.000 0.196 144 E C 1.398 177.954 176.600 -0.073 0.000 0.998 144 E CA 1.239 57.629 56.400 -0.016 0.000 0.806 144 E CB 0.133 29.818 29.700 -0.024 0.000 0.738 144 E HN 0.221 nan 8.360 nan 0.000 0.459 145 D N -0.698 119.653 120.400 -0.082 0.000 2.224 145 D HA -0.119 4.545 4.640 0.039 0.000 0.205 145 D C 1.142 177.143 176.300 -0.497 0.000 0.965 145 D CA 0.815 54.639 54.000 -0.293 0.000 0.852 145 D CB -0.032 40.539 40.800 -0.381 0.000 0.947 145 D HN 0.282 nan 8.370 nan 0.000 0.494 146 F N -0.087 119.738 119.950 -0.208 0.000 2.727 146 F HA 0.222 4.772 4.527 0.038 0.000 0.302 146 F C 1.711 177.302 175.800 -0.348 0.000 1.097 146 F CA 0.081 57.915 58.000 -0.275 0.000 1.330 146 F CB 0.206 39.099 39.000 -0.180 0.000 1.084 146 F HN -0.189 nan 8.300 nan 0.000 0.578 147 L N 0.212 121.346 121.223 -0.148 0.000 2.791 147 L HA 0.223 4.586 4.340 0.039 0.000 0.239 147 L C 0.166 176.902 176.870 -0.222 0.000 1.203 147 L CA -0.051 54.691 54.840 -0.164 0.000 1.002 147 L CB -0.464 41.545 42.059 -0.084 0.000 1.295 147 L HN 0.060 nan 8.230 nan 0.000 0.504 148 Q N 1.899 121.467 119.800 -0.388 0.000 2.306 148 Q HA 0.258 4.621 4.340 0.039 0.000 0.241 148 Q C -2.088 173.771 176.000 -0.235 0.000 0.948 148 Q CA -1.929 53.677 55.803 -0.329 0.000 0.886 148 Q CB 0.561 29.039 28.738 -0.434 0.000 1.227 148 Q HN -0.016 nan 8.270 nan 0.000 0.457 149 P HA -0.069 nan 4.420 nan 0.000 0.269 149 P C 0.293 177.650 177.300 0.094 0.000 1.215 149 P CA 0.121 63.216 63.100 -0.009 0.000 0.780 149 P CB 0.624 32.319 31.700 -0.008 0.000 0.898 150 G N 2.893 111.749 108.800 0.093 0.000 2.499 150 G HA2 -0.295 3.688 3.960 0.039 0.000 0.221 150 G HA3 -0.295 3.688 3.960 0.039 0.000 0.221 150 G C 1.066 175.937 174.900 -0.048 0.000 1.109 150 G CA 0.838 45.995 45.100 0.094 0.000 0.749 150 G HN 0.709 nan 8.290 nan 0.000 0.568 151 N N -0.104 118.569 118.700 -0.045 0.000 2.571 151 N HA 0.002 4.765 4.740 0.039 0.000 0.189 151 N C 1.582 177.007 175.510 -0.142 0.000 1.154 151 N CA 0.621 53.593 53.050 -0.129 0.000 0.907 151 N CB 0.099 38.549 38.487 -0.062 0.000 0.977 151 N HN 0.109 nan 8.380 nan 0.000 0.449 152 K N 0.011 120.397 120.400 -0.024 0.000 2.367 152 K HA 0.103 4.446 4.320 0.039 0.000 0.194 152 K C 0.006 176.569 176.600 -0.062 0.000 1.027 152 K CA 0.023 56.328 56.287 0.029 0.000 1.075 152 K CB 0.264 32.861 32.500 0.162 0.000 0.845 152 K HN 0.501 nan 8.250 nan 0.000 0.529 153 Q N 1.059 120.643 119.800 -0.361 0.000 2.349 153 Q HA -0.021 4.342 4.340 0.039 0.000 0.287 153 Q C 1.285 177.116 176.000 -0.282 0.000 1.044 153 Q CA -0.023 55.383 55.803 -0.662 0.000 0.918 153 Q CB 0.797 29.129 28.738 -0.677 0.000 1.242 153 Q HN 0.004 nan 8.270 nan 0.000 0.405 154 V N -1.454 118.428 119.914 -0.052 0.000 3.471 154 V HA 0.537 4.680 4.120 0.039 0.000 0.258 154 V C 0.334 176.688 176.094 0.434 0.000 1.192 154 V CA 0.620 63.027 62.300 0.179 0.000 1.116 154 V CB 0.015 31.933 31.823 0.157 0.000 0.792 154 V HN 0.664 nan 8.190 nan 0.000 0.459 155 A N -0.505 122.529 122.820 0.357 0.000 2.594 155 A HA 0.956 5.300 4.320 0.039 0.000 0.296 155 A C -0.781 176.918 177.584 0.192 0.000 1.061 155 A CA 0.041 52.281 52.037 0.338 0.000 0.689 155 A CB 1.414 20.560 19.000 0.244 0.000 1.280 155 A HN 1.668 nan 8.150 nan 0.000 0.406 156 A N 0.061 122.894 122.820 0.021 0.000 2.604 156 A HA 1.022 5.365 4.320 0.039 0.000 0.295 156 A C -0.155 177.086 177.584 -0.571 0.000 1.067 156 A CA 0.080 51.954 52.037 -0.272 0.000 0.683 156 A CB 1.324 20.315 19.000 -0.016 0.000 1.281 156 A HN 2.719 nan 8.150 nan 0.000 0.407 157 G N -0.737 107.398 108.800 -1.108 0.000 2.430 157 G HA2 0.717 4.701 3.960 0.039 0.000 0.300 157 G HA3 0.717 4.701 3.960 0.039 0.000 0.300 157 G C -1.502 172.932 174.900 -0.777 0.000 1.330 157 G CA 0.290 44.840 45.100 -0.917 0.000 0.813 157 G HN 2.166 nan 8.290 nan 0.000 0.487 158 Y N -2.595 117.541 120.300 -0.272 0.000 2.670 158 Y HA 0.813 5.386 4.550 0.037 0.000 0.334 158 Y C -1.222 174.673 175.900 -0.008 0.000 1.185 158 Y CA -1.717 56.321 58.100 -0.104 0.000 1.053 158 Y CB 1.433 39.780 38.460 -0.189 0.000 1.298 158 Y HN 0.579 nan 8.280 nan 0.000 0.459 159 V N 2.537 122.553 119.914 0.171 0.000 2.444 159 V HA 0.570 4.714 4.120 0.039 0.000 0.294 159 V C -0.984 174.954 176.094 -0.259 0.000 1.022 159 V CA -0.856 61.382 62.300 -0.103 0.000 0.850 159 V CB 1.477 33.151 31.823 -0.248 0.000 0.992 159 V HN 0.808 nan 8.190 nan 0.000 0.426 160 V N 6.731 126.519 119.914 -0.210 0.000 2.398 160 V HA 0.562 4.705 4.120 0.039 0.000 0.286 160 V C -1.207 174.707 176.094 -0.299 0.000 1.026 160 V CA -0.274 61.890 62.300 -0.226 0.000 0.868 160 V CB 1.344 33.092 31.823 -0.126 0.000 0.982 160 V HN 0.753 nan 8.190 nan 0.000 0.443 161 Y N 6.599 126.949 120.300 0.082 0.000 2.804 161 Y HA 0.732 5.302 4.550 0.033 0.000 0.330 161 Y C 0.902 176.853 175.900 0.085 0.000 1.092 161 Y CA 0.116 58.279 58.100 0.105 0.000 1.315 161 Y CB 1.059 39.595 38.460 0.127 0.000 1.188 161 Y HN 0.800 nan 8.280 nan 0.000 0.512 162 G N 0.133 109.032 108.800 0.165 0.000 3.211 162 G HA2 0.225 4.208 3.960 0.039 0.000 0.167 162 G HA3 0.225 4.208 3.960 0.039 0.000 0.167 162 G C 0.800 175.776 174.900 0.126 0.000 1.212 162 G CA -0.211 44.964 45.100 0.124 0.000 0.928 162 G HN 0.387 nan 8.290 nan 0.000 0.607 163 S N -0.630 115.127 115.700 0.094 0.000 2.402 163 S HA -0.044 4.449 4.470 0.039 0.000 0.233 163 S C 1.289 175.949 174.600 0.100 0.000 1.030 163 S CA 1.497 59.750 58.200 0.087 0.000 1.003 163 S CB -0.627 62.613 63.200 0.067 0.000 0.813 163 S HN 1.401 nan 8.310 nan 0.000 0.477 164 S N -0.763 114.992 115.700 0.091 0.000 2.632 164 S HA 0.722 5.215 4.470 0.039 0.000 0.289 164 S C -0.523 174.121 174.600 0.074 0.000 1.115 164 S CA -0.803 57.446 58.200 0.082 0.000 0.889 164 S CB 1.868 65.098 63.200 0.050 0.000 1.116 164 S HN 0.144 nan 8.310 nan 0.000 0.486 168 V N 4.986 124.742 119.914 -0.263 0.000 2.588 168 V HA 0.694 4.837 4.120 0.039 0.000 0.304 168 V C -1.065 174.858 176.094 -0.285 0.000 1.042 168 V CA -0.387 61.690 62.300 -0.371 0.000 0.877 168 V CB 1.760 33.048 31.823 -0.892 0.000 0.996 168 V HN 0.735 nan 8.190 nan 0.000 0.425 169 Y N 1.869 122.036 120.300 -0.221 0.000 2.670 169 Y HA 0.862 5.434 4.550 0.037 0.000 0.334 169 Y C -0.822 174.941 175.900 -0.227 0.000 1.185 169 Y CA -0.838 57.128 58.100 -0.222 0.000 1.053 169 Y CB 2.059 40.499 38.460 -0.033 0.000 1.298 169 Y HN 0.549 nan 8.280 nan 0.000 0.459 170 T N 0.160 114.583 114.554 -0.219 0.000 2.889 170 T HA 0.458 4.831 4.350 0.039 0.000 0.315 170 T C -0.212 174.445 174.700 -0.072 0.000 1.291 170 T CA 0.051 61.925 62.100 -0.377 0.000 1.028 170 T CB 1.326 69.802 68.868 -0.654 0.000 1.235 170 T HN 1.209 nan 8.240 nan 0.000 0.491 171 T N -0.517 114.074 114.554 0.063 0.000 3.043 171 T HA 0.505 4.878 4.350 0.039 0.000 0.272 171 T C 1.365 176.249 174.700 0.307 0.000 0.990 171 T CA 0.700 62.981 62.100 0.302 0.000 0.897 171 T CB 0.391 69.523 68.868 0.440 0.000 1.111 171 T HN 1.557 nan 8.240 nan 0.000 0.529 172 G N 0.342 109.215 108.800 0.122 0.000 2.227 172 G HA2 -0.146 3.837 3.960 0.039 0.000 0.168 172 G HA3 -0.146 3.837 3.960 0.039 0.000 0.168 172 G C 0.168 175.135 174.900 0.112 0.000 1.006 172 G CA -0.260 44.971 45.100 0.217 0.000 0.684 172 G HN 0.586 nan 8.290 nan 0.000 0.489 173 C N 1.748 121.089 119.300 0.068 0.000 3.163 173 C HA 0.753 5.237 4.460 0.039 0.000 0.228 173 C C 1.202 176.205 174.990 0.022 0.000 1.593 173 C CA 0.088 59.156 59.018 0.085 0.000 1.489 173 C CB -0.783 27.049 27.740 0.155 0.000 2.294 173 C HN 2.020 nan 8.230 nan 0.000 0.508 174 G N 0.716 109.453 108.800 -0.104 0.000 2.712 174 G HA2 0.046 4.030 3.960 0.039 0.000 0.683 174 G HA3 0.046 4.030 3.960 0.039 0.000 0.683 174 G C -1.108 173.448 174.900 -0.574 0.000 1.320 174 G CA -0.563 44.402 45.100 -0.225 0.000 0.847 174 G HN 0.520 nan 8.290 nan 0.000 0.553 175 V N 2.709 122.291 119.914 -0.552 0.000 2.384 175 V HA 0.594 4.737 4.120 0.039 0.000 0.287 175 V C -0.284 175.415 176.094 -0.658 0.000 1.020 175 V CA -0.901 61.024 62.300 -0.625 0.000 0.850 175 V CB 1.502 33.125 31.823 -0.333 0.000 0.987 175 V HN 0.802 nan 8.190 nan 0.000 0.436 176 H N 3.324 122.131 119.070 -0.437 0.000 2.466 176 H HA 0.799 5.377 4.556 0.038 0.000 0.338 176 H C -0.042 175.032 175.328 -0.423 0.000 1.091 176 H CA -0.509 55.237 56.048 -0.504 0.000 1.207 176 H CB 2.092 31.501 29.762 -0.588 0.000 1.466 176 H HN 0.736 nan 8.280 nan 0.000 0.493 177 A N 3.390 125.956 122.820 -0.424 0.000 2.350 177 A HA 0.731 5.074 4.320 0.039 0.000 0.324 177 A C -1.218 176.038 177.584 -0.547 0.000 1.118 177 A CA -0.564 51.320 52.037 -0.255 0.000 0.783 177 A CB 0.789 19.721 19.000 -0.114 0.000 1.236 177 A HN 0.519 nan 8.150 nan 0.000 0.457 178 F N 0.015 119.963 119.950 -0.004 0.000 2.576 178 F HA 0.557 5.105 4.527 0.035 0.000 0.313 178 F C 0.401 176.310 175.800 0.182 0.000 1.078 178 F CA -0.416 57.631 58.000 0.079 0.000 0.921 178 F CB 2.939 42.017 39.000 0.130 0.000 1.232 178 F HN 0.422 nan 8.300 nan 0.000 0.459 179 T N 1.526 116.250 114.554 0.283 0.000 2.797 179 T HA 0.210 4.583 4.350 0.039 0.000 0.279 179 T C -1.287 173.440 174.700 0.045 0.000 0.991 179 T CA -0.453 61.744 62.100 0.161 0.000 0.979 179 T CB 0.597 69.497 68.868 0.053 0.000 0.943 179 T HN 0.403 nan 8.240 nan 0.000 0.444 180 Y N 3.312 123.418 120.300 -0.322 0.000 2.465 180 Y HA 0.253 4.810 4.550 0.012 0.000 0.331 180 Y C 0.227 175.912 175.900 -0.358 0.000 1.102 180 Y CA -0.646 57.015 58.100 -0.731 0.000 1.358 180 Y CB 0.459 38.279 38.460 -1.067 0.000 1.213 180 Y HN 0.458 nan 8.280 nan 0.000 0.525 181 D N 8.768 128.613 120.400 -0.926 0.000 2.454 181 D HA 0.275 4.938 4.640 0.039 0.000 0.225 181 D C -2.099 173.655 176.300 -0.910 0.000 1.081 181 D CA -2.477 51.128 54.000 -0.659 0.000 0.864 181 D CB 1.744 42.330 40.800 -0.357 0.000 1.040 181 D HN 0.349 nan 8.370 nan 0.000 0.517 182 P HA -0.117 nan 4.420 nan 0.000 0.216 182 P C 1.352 178.523 177.300 -0.216 0.000 1.150 182 P CA 0.859 63.743 63.100 -0.360 0.000 0.843 182 P CB 0.409 32.085 31.700 -0.040 0.000 0.787 183 S N -0.990 114.598 115.700 -0.188 0.000 2.370 183 S HA -0.107 4.387 4.470 0.039 0.000 0.226 183 S C 1.725 176.255 174.600 -0.116 0.000 1.033 183 S CA 1.160 59.292 58.200 -0.114 0.000 1.011 183 S CB -0.819 62.324 63.200 -0.095 0.000 0.852 183 S HN 0.144 nan 8.310 nan 0.000 0.457 184 L N -0.590 120.527 121.223 -0.176 0.000 2.357 184 L HA 0.262 4.625 4.340 0.039 0.000 0.211 184 L C 1.591 178.387 176.870 -0.122 0.000 1.075 184 L CA 0.520 55.282 54.840 -0.130 0.000 0.830 184 L CB -0.220 41.765 42.059 -0.123 0.000 0.996 184 L HN 0.498 nan 8.230 nan 0.000 0.467 185 G N 1.246 109.901 108.800 -0.243 0.000 2.149 185 G HA2 -0.198 3.785 3.960 0.039 0.000 0.235 185 G HA3 -0.198 3.785 3.960 0.039 0.000 0.235 185 G C -0.048 174.866 174.900 0.024 0.000 1.018 185 G CA 0.207 45.263 45.100 -0.072 0.000 0.728 185 G HN 0.312 nan 8.290 nan 0.000 0.508 186 V N -3.546 116.266 119.914 -0.170 0.000 3.078 186 V HA 0.908 5.052 4.120 0.039 0.000 0.311 186 V C -0.196 175.867 176.094 -0.051 0.000 1.138 186 V CA -2.169 60.141 62.300 0.017 0.000 1.007 186 V CB 1.820 33.663 31.823 0.033 0.000 1.045 186 V HN 0.343 nan 8.190 nan 0.000 0.432 187 F N 1.383 121.401 119.950 0.114 0.000 2.404 187 F HA 0.703 5.266 4.527 0.061 0.000 0.345 187 F C 0.530 176.416 175.800 0.142 0.000 1.110 187 F CA -0.019 58.064 58.000 0.138 0.000 1.130 187 F CB 1.127 40.179 39.000 0.086 0.000 1.129 187 F HN 0.650 nan 8.300 nan 0.000 0.500 188 C N 4.476 123.957 119.300 0.301 0.000 2.456 188 C HA 0.513 4.996 4.460 0.039 0.000 0.325 188 C C -0.159 174.980 174.990 0.248 0.000 1.217 188 C CA -1.176 57.987 59.018 0.241 0.000 1.687 188 C CB 1.296 29.084 27.740 0.080 0.000 2.270 188 C HN 0.691 nan 8.230 nan 0.000 0.499 189 L N 3.428 124.738 121.223 0.145 0.000 2.462 189 L HA 0.243 4.606 4.340 0.039 0.000 0.272 189 L C 0.930 177.657 176.870 -0.238 0.000 1.166 189 L CA 0.539 55.194 54.840 -0.307 0.000 0.880 189 L CB 0.359 42.245 42.059 -0.287 0.000 1.142 189 L HN 1.016 nan 8.230 nan 0.000 0.473 190 C N 2.024 121.130 119.300 -0.323 0.000 3.123 190 C HA 0.409 4.892 4.460 0.039 0.000 0.399 190 C C 0.552 175.424 174.990 -0.197 0.000 1.320 190 C CA -0.421 58.490 59.018 -0.179 0.000 1.949 190 C CB -0.705 26.977 27.740 -0.097 0.000 2.692 190 C HN 0.823 nan 8.230 nan 0.000 0.623 191 Q N 0.923 120.541 119.800 -0.304 0.000 2.296 191 Q HA 0.206 4.569 4.340 0.039 0.000 0.254 191 Q C 0.047 175.864 176.000 -0.306 0.000 0.936 191 Q CA 0.119 55.781 55.803 -0.236 0.000 0.834 191 Q CB 1.544 30.180 28.738 -0.170 0.000 1.340 191 Q HN 0.501 nan 8.270 nan 0.000 0.428 192 E N 3.210 123.289 120.200 -0.202 0.000 2.299 192 E HA 0.034 4.407 4.350 0.039 0.000 0.193 192 E C 0.238 176.890 176.600 0.087 0.000 0.998 192 E CA 0.450 56.793 56.400 -0.096 0.000 0.851 192 E CB 0.656 30.372 29.700 0.025 0.000 0.795 192 E HN 0.424 nan 8.360 nan 0.000 0.492 196 F N 3.583 123.494 119.950 -0.066 0.000 2.518 196 F HA 0.210 4.762 4.527 0.040 0.000 0.359 196 F C -0.870 174.907 175.800 -0.037 0.000 1.118 196 F CA -0.527 57.431 58.000 -0.071 0.000 1.287 196 F CB 0.163 39.121 39.000 -0.069 0.000 1.132 196 F HN 0.239 nan 8.300 nan 0.000 0.587 197 P HA -0.041 nan 4.420 nan 0.000 0.272 197 P C 0.544 177.913 177.300 0.114 0.000 1.254 197 P CA -0.199 62.955 63.100 0.090 0.000 0.795 197 P CB 0.626 32.362 31.700 0.060 0.000 1.022 198 E N -0.084 120.160 120.200 0.074 0.000 2.097 198 E HA -0.181 4.192 4.350 0.039 0.000 0.196 198 E C 0.085 176.731 176.600 0.076 0.000 1.000 198 E CA 1.337 57.773 56.400 0.060 0.000 0.804 198 E CB 0.150 29.866 29.700 0.026 0.000 0.740 198 E HN 0.254 nan 8.360 nan 0.000 0.454 199 K N -0.608 119.848 120.400 0.093 0.000 2.426 199 K HA 0.431 4.774 4.320 0.039 0.000 0.251 199 K C -0.476 176.253 176.600 0.216 0.000 0.941 199 K CA -0.449 55.937 56.287 0.165 0.000 0.808 199 K CB 1.991 34.509 32.500 0.029 0.000 1.265 199 K HN 0.104 nan 8.250 nan 0.000 0.432 200 G N 0.816 109.814 108.800 0.331 0.000 2.400 200 G HA2 0.506 4.489 3.960 0.039 0.000 0.333 200 G HA3 0.506 4.489 3.960 0.039 0.000 0.333 200 G C -0.265 174.620 174.900 -0.024 0.000 1.143 200 G CA -0.434 44.712 45.100 0.078 0.000 0.914 200 G HN 0.452 nan 8.290 nan 0.000 0.480 201 K N 0.229 120.585 120.400 -0.073 0.000 2.644 201 K HA 0.250 4.593 4.320 0.039 0.000 0.198 201 K C -0.481 176.095 176.600 -0.039 0.000 1.113 201 K CA -0.096 56.156 56.287 -0.059 0.000 1.073 201 K CB 1.509 34.087 32.500 0.130 0.000 0.811 201 K HN 0.429 nan 8.250 nan 0.000 0.508 202 T N 0.834 115.324 114.554 -0.107 0.000 2.916 202 T HA 0.376 4.750 4.350 0.039 0.000 0.298 202 T C -1.459 173.286 174.700 0.074 0.000 1.031 202 T CA -0.759 61.359 62.100 0.030 0.000 0.993 202 T CB 0.919 69.804 68.868 0.029 0.000 1.045 202 T HN 0.165 nan 8.240 nan 0.000 0.454 203 Y N -0.359 119.956 120.300 0.025 0.000 2.429 203 Y HA 0.837 5.411 4.550 0.040 0.000 0.342 203 Y C -0.560 175.402 175.900 0.102 0.000 1.004 203 Y CA -1.365 56.781 58.100 0.076 0.000 1.075 203 Y CB 1.415 39.959 38.460 0.139 0.000 1.214 203 Y HN 0.423 nan 8.280 nan 0.000 0.455 204 S N 5.612 121.371 115.700 0.097 0.000 2.669 204 S HA 0.685 5.178 4.470 0.039 0.000 0.315 204 S C -1.072 173.493 174.600 -0.059 0.000 1.106 204 S CA -0.551 57.718 58.200 0.115 0.000 1.107 204 S CB 0.186 63.598 63.200 0.355 0.000 0.990 204 S HN 0.773 nan 8.310 nan 0.000 0.471 205 I N 2.465 122.783 120.570 -0.419 0.000 3.004 205 I HA 0.383 4.576 4.170 0.039 0.000 0.305 205 I C -1.450 173.938 176.117 -1.214 0.000 1.312 205 I CA -0.714 60.121 61.300 -0.775 0.000 0.992 205 I CB 1.954 39.777 38.000 -0.294 0.000 1.282 205 I HN 0.425 nan 8.210 nan 0.000 0.449 206 N N 4.354 122.399 118.700 -1.093 0.000 2.663 206 N HA 0.100 4.863 4.740 0.039 0.000 0.250 206 N C 0.431 175.897 175.510 -0.073 0.000 1.129 206 N CA 0.376 53.065 53.050 -0.602 0.000 0.995 206 N CB 0.503 38.823 38.487 -0.279 0.000 1.324 206 N HN 0.607 nan 8.380 nan 0.000 0.512 207 E N 1.458 121.633 120.200 -0.041 0.000 2.409 207 E HA -0.075 4.298 4.350 0.039 0.000 0.198 207 E C 1.464 178.103 176.600 0.064 0.000 1.024 207 E CA 0.499 56.980 56.400 0.134 0.000 0.861 207 E CB 0.128 29.881 29.700 0.088 0.000 0.788 207 E HN 0.748 nan 8.360 nan 0.000 0.521 208 G N 0.712 109.513 108.800 0.002 0.000 2.470 208 G HA2 -0.242 3.741 3.960 0.039 0.000 0.220 208 G HA3 -0.242 3.741 3.960 0.039 0.000 0.220 208 G C 1.080 175.921 174.900 -0.098 0.000 1.121 208 G CA 0.396 45.482 45.100 -0.023 0.000 0.766 208 G HN 0.251 nan 8.290 nan 0.000 0.553 209 N N -0.597 117.970 118.700 -0.222 0.000 2.362 209 N HA 0.095 4.858 4.740 0.039 0.000 0.204 209 N C 1.147 175.971 175.510 -1.143 0.000 1.166 209 N CA -0.464 52.246 53.050 -0.566 0.000 0.831 209 N CB 0.004 38.150 38.487 -0.568 0.000 1.008 209 N HN 0.353 nan 8.380 nan 0.000 0.472 210 Y N 2.611 122.492 120.300 -0.698 0.000 2.014 210 Y HA -0.313 4.260 4.550 0.038 0.000 0.272 210 Y C 2.107 177.789 175.900 -0.362 0.000 1.164 210 Y CA 1.838 59.667 58.100 -0.451 0.000 1.114 210 Y CB -0.390 38.003 38.460 -0.112 0.000 0.961 210 Y HN 0.167 nan 8.280 nan 0.000 0.489 211 I N -0.516 119.873 120.570 -0.302 0.000 2.502 211 I HA -0.274 3.919 4.170 0.039 0.000 0.258 211 I C 1.558 177.501 176.117 -0.291 0.000 1.172 211 I CA 2.134 63.254 61.300 -0.300 0.000 1.430 211 I CB -0.602 37.330 38.000 -0.114 0.000 1.086 211 I HN 0.317 nan 8.210 nan 0.000 0.440 212 K N 0.197 120.389 120.400 -0.347 0.000 2.367 212 K HA 0.192 4.535 4.320 0.039 0.000 0.194 212 K C 0.022 176.574 176.600 -0.080 0.000 1.027 212 K CA -0.227 55.938 56.287 -0.205 0.000 1.075 212 K CB -0.184 32.216 32.500 -0.168 0.000 0.845 212 K HN 0.104 nan 8.250 nan 0.000 0.529 213 F N 3.061 122.948 119.950 -0.105 0.000 2.444 213 F HA 0.242 4.792 4.527 0.038 0.000 0.331 213 F C -1.896 173.866 175.800 -0.064 0.000 1.167 213 F CA -2.953 55.010 58.000 -0.061 0.000 1.262 213 F CB -0.334 38.623 39.000 -0.072 0.000 1.196 213 F HN -0.197 nan 8.300 nan 0.000 0.583 214 P HA 0.046 nan 4.420 nan 0.000 0.269 214 P C 0.457 177.795 177.300 0.064 0.000 1.209 214 P CA 0.142 63.315 63.100 0.122 0.000 0.776 214 P CB 0.529 32.312 31.700 0.139 0.000 0.876 215 N N 2.163 120.886 118.700 0.039 0.000 2.137 215 N HA -0.166 4.597 4.740 0.039 0.000 0.190 215 N C 1.932 177.423 175.510 -0.031 0.000 1.017 215 N CA 2.209 55.254 53.050 -0.008 0.000 0.859 215 N CB -0.780 37.739 38.487 0.053 0.000 1.002 215 N HN 0.549 nan 8.380 nan 0.000 0.428 216 G N -0.655 108.187 108.800 0.071 0.000 2.432 216 G HA2 -0.158 3.825 3.960 0.039 0.000 0.219 216 G HA3 -0.158 3.825 3.960 0.039 0.000 0.219 216 G C 1.525 176.422 174.900 -0.005 0.000 1.135 216 G CA 0.964 46.128 45.100 0.106 0.000 0.767 216 G HN 0.252 nan 8.290 nan 0.000 0.550 217 V N 0.663 120.571 119.914 -0.011 0.000 2.453 217 V HA -0.102 4.042 4.120 0.039 0.000 0.247 217 V C 2.692 178.792 176.094 0.010 0.000 1.048 217 V CA 1.966 64.258 62.300 -0.013 0.000 1.049 217 V CB -0.333 31.481 31.823 -0.015 0.000 0.672 217 V HN 0.354 nan 8.190 nan 0.000 0.457 218 K N -0.091 120.300 120.400 -0.014 0.000 2.147 218 K HA -0.131 4.213 4.320 0.039 0.000 0.205 218 K C 2.237 178.794 176.600 -0.073 0.000 1.049 218 K CA 0.894 57.193 56.287 0.020 0.000 0.936 218 K CB -0.160 32.213 32.500 -0.212 0.000 0.722 218 K HN 0.271 nan 8.250 nan 0.000 0.446 219 K N 0.347 120.568 120.400 -0.298 0.000 2.062 219 K HA -0.132 4.211 4.320 0.039 0.000 0.205 219 K C 2.072 178.197 176.600 -0.791 0.000 1.051 219 K CA 1.180 57.115 56.287 -0.587 0.000 0.941 219 K CB -0.416 31.570 32.500 -0.858 0.000 0.719 219 K HN 0.202 nan 8.250 nan 0.000 0.440 220 Y N 1.877 121.669 120.300 -0.847 0.000 2.224 220 Y HA -0.134 4.439 4.550 0.038 0.000 0.289 220 Y C 1.996 177.706 175.900 -0.316 0.000 1.146 220 Y CA 1.127 58.809 58.100 -0.698 0.000 1.182 220 Y CB -0.299 37.966 38.460 -0.326 0.000 0.983 220 Y HN -0.070 nan 8.280 nan 0.000 0.524 221 I N -0.109 120.300 120.570 -0.268 0.000 2.226 221 I HA -0.313 3.880 4.170 0.039 0.000 0.245 221 I C 2.247 178.145 176.117 -0.365 0.000 1.100 221 I CA 1.225 62.328 61.300 -0.328 0.000 1.374 221 I CB -0.373 37.622 38.000 -0.008 0.000 1.057 221 I HN 0.092 nan 8.210 nan 0.000 0.413 222 K N 0.515 120.757 120.400 -0.264 0.000 2.057 222 K HA -0.186 4.157 4.320 0.039 0.000 0.207 222 K C 2.035 178.468 176.600 -0.280 0.000 1.049 222 K CA 1.475 57.619 56.287 -0.239 0.000 0.931 222 K CB -0.856 31.536 32.500 -0.180 0.000 0.714 222 K HN 0.237 nan 8.250 nan 0.000 0.440 223 F N 1.795 121.453 119.950 -0.488 0.000 2.065 223 F HA -0.307 4.243 4.527 0.038 0.000 0.298 223 F C 2.211 177.711 175.800 -0.499 0.000 1.112 223 F CA 1.531 59.287 58.000 -0.407 0.000 1.212 223 F CB -0.581 38.179 39.000 -0.400 0.000 0.975 223 F HN -0.025 nan 8.300 nan 0.000 0.476 224 C N 0.450 119.374 119.300 -0.628 0.000 2.410 224 C HA -0.203 4.280 4.460 0.039 0.000 0.281 224 C C 2.391 176.987 174.990 -0.657 0.000 1.318 224 C CA 1.382 59.915 59.018 -0.809 0.000 1.776 224 C CB -1.567 25.622 27.740 -0.918 0.000 1.942 224 C HN 0.586 nan 8.230 nan 0.000 0.508 225 Q N 0.062 119.574 119.800 -0.479 0.000 2.319 225 Q HA 0.114 4.477 4.340 0.039 0.000 0.202 225 Q C 0.416 176.243 176.000 -0.288 0.000 0.896 225 Q CA 0.039 55.658 55.803 -0.307 0.000 0.942 225 Q CB 0.332 28.941 28.738 -0.214 0.000 1.083 225 Q HN 0.720 nan 8.270 nan 0.000 0.510 226 E N 1.390 121.366 120.200 -0.373 0.000 2.392 226 E HA 0.041 4.414 4.350 0.039 0.000 0.256 226 E C -0.155 176.277 176.600 -0.280 0.000 1.145 226 E CA -0.075 56.146 56.400 -0.299 0.000 0.929 226 E CB 0.596 30.102 29.700 -0.323 0.000 0.998 226 E HN -0.056 nan 8.360 nan 0.000 0.442 227 E N 1.998 122.081 120.200 -0.194 0.000 2.046 227 E HA 0.110 4.484 4.350 0.039 0.000 0.279 227 E C -1.472 175.038 176.600 -0.150 0.000 0.989 227 E CA -0.112 56.195 56.400 -0.155 0.000 0.798 227 E CB 0.627 30.265 29.700 -0.103 0.000 1.086 227 E HN 0.368 nan 8.360 nan 0.000 0.399 228 D N 3.489 123.789 120.400 -0.167 0.000 2.668 228 D HA 0.125 4.788 4.640 0.039 0.000 0.247 228 D C 0.464 176.702 176.300 -0.103 0.000 1.268 228 D CA -0.213 53.706 54.000 -0.135 0.000 0.842 228 D CB 0.306 40.998 40.800 -0.180 0.000 1.399 228 D HN 0.153 nan 8.370 nan 0.000 0.530 229 K N -0.220 120.139 120.400 -0.068 0.000 2.228 229 K HA -0.190 4.153 4.320 0.039 0.000 0.205 229 K C 1.881 178.468 176.600 -0.022 0.000 1.045 229 K CA 1.614 57.878 56.287 -0.039 0.000 0.931 229 K CB -0.089 32.395 32.500 -0.026 0.000 0.727 229 K HN 0.415 nan 8.250 nan 0.000 0.458 230 S N 0.179 115.864 115.700 -0.025 0.000 2.442 230 S HA -0.113 4.380 4.470 0.039 0.000 0.236 230 S C 1.661 176.263 174.600 0.004 0.000 1.007 230 S CA 1.435 59.630 58.200 -0.009 0.000 0.965 230 S CB -0.401 62.794 63.200 -0.009 0.000 0.773 230 S HN 0.401 nan 8.310 nan 0.000 0.504 231 T N -1.799 112.753 114.554 -0.004 0.000 3.252 231 T HA 0.370 4.743 4.350 0.039 0.000 0.286 231 T C 0.123 174.869 174.700 0.077 0.000 1.013 231 T CA -0.444 61.680 62.100 0.039 0.000 0.914 231 T CB -0.350 68.544 68.868 0.043 0.000 1.131 231 T HN 0.271 nan 8.240 nan 0.000 0.529 232 N N 1.175 119.904 118.700 0.047 0.000 2.776 232 N HA -0.140 4.624 4.740 0.039 0.000 0.250 232 N C -0.386 175.149 175.510 0.042 0.000 1.112 232 N CA 0.584 53.688 53.050 0.090 0.000 0.733 232 N CB -1.001 37.603 38.487 0.194 0.000 1.097 232 N HN 0.641 nan 8.380 nan 0.000 0.558 233 R N 0.746 121.161 120.500 -0.142 0.000 2.540 233 R HA 0.424 4.787 4.340 0.039 0.000 0.287 233 R C -2.126 174.047 176.300 -0.211 0.000 0.980 233 R CA -1.491 54.407 56.100 -0.337 0.000 0.966 233 R CB 1.261 31.192 30.300 -0.615 0.000 1.106 233 R HN -0.041 nan 8.270 nan 0.000 0.480 234 P HA -0.024 nan 4.420 nan 0.000 0.271 234 P C -0.949 176.311 177.300 -0.066 0.000 1.218 234 P CA 0.109 63.068 63.100 -0.235 0.000 0.780 234 P CB 0.475 32.092 31.700 -0.140 0.000 0.901 235 Y N -0.097 120.200 120.300 -0.005 0.000 2.296 235 Y HA 0.172 4.746 4.550 0.039 0.000 0.343 235 Y C 1.679 177.672 175.900 0.156 0.000 1.292 235 Y CA -0.071 58.089 58.100 0.101 0.000 1.490 235 Y CB -0.401 38.173 38.460 0.190 0.000 1.359 235 Y HN 0.239 nan 8.280 nan 0.000 0.599 236 T N 0.409 115.150 114.554 0.312 0.000 2.922 236 T HA 0.319 4.692 4.350 0.039 0.000 0.285 236 T C -0.277 174.460 174.700 0.061 0.000 1.005 236 T CA -0.718 61.476 62.100 0.156 0.000 1.061 236 T CB 0.998 69.920 68.868 0.090 0.000 1.007 236 T HN 0.509 nan 8.240 nan 0.000 0.502 237 S N 1.979 117.630 115.700 -0.081 0.000 2.451 237 S HA 0.627 5.121 4.470 0.039 0.000 0.301 237 S C -0.875 173.623 174.600 -0.170 0.000 1.116 237 S CA -0.872 57.107 58.200 -0.368 0.000 1.093 237 S CB 0.163 63.132 63.200 -0.385 0.000 1.017 237 S HN 0.470 nan 8.310 nan 0.000 0.482 238 R N 3.163 123.573 120.500 -0.150 0.000 2.533 238 R HA 0.343 4.707 4.340 0.039 0.000 0.288 238 R C -2.144 174.227 176.300 0.118 0.000 1.039 238 R CA -0.540 55.560 56.100 -0.000 0.000 0.909 238 R CB 1.494 31.807 30.300 0.022 0.000 1.195 238 R HN 0.787 nan 8.270 nan 0.000 0.438 239 Y N 3.240 123.524 120.300 -0.026 0.000 2.278 239 Y HA 0.305 4.880 4.550 0.041 0.000 0.328 239 Y C 0.364 176.295 175.900 0.052 0.000 1.166 239 Y CA -0.434 57.676 58.100 0.017 0.000 1.211 239 Y CB 0.814 39.261 38.460 -0.022 0.000 1.167 239 Y HN 0.651 nan 8.280 nan 0.000 0.434 240 I N 3.070 123.532 120.570 -0.179 0.000 2.617 240 I HA 0.051 4.244 4.170 0.039 0.000 0.256 240 I C 1.748 177.742 176.117 -0.205 0.000 1.167 240 I CA 1.556 62.781 61.300 -0.125 0.000 1.469 240 I CB -0.011 37.957 38.000 -0.054 0.000 1.098 240 I HN 0.985 nan 8.210 nan 0.000 0.436 241 G N 0.671 109.180 108.800 -0.485 0.000 2.159 241 G HA2 -0.235 3.748 3.960 0.039 0.000 0.227 241 G HA3 -0.235 3.748 3.960 0.039 0.000 0.227 241 G C 0.405 175.234 174.900 -0.118 0.000 0.986 241 G CA 0.159 45.072 45.100 -0.312 0.000 0.651 241 G HN 0.367 nan 8.290 nan 0.000 0.523 242 S N -0.127 115.508 115.700 -0.108 0.000 2.659 242 S HA 0.558 5.051 4.470 0.039 0.000 0.312 242 S C 1.187 175.768 174.600 -0.031 0.000 1.114 242 S CA 0.115 58.297 58.200 -0.029 0.000 1.063 242 S CB 1.214 64.406 63.200 -0.012 0.000 0.996 242 S HN 1.230 nan 8.310 nan 0.000 0.478 243 L N 6.972 128.179 121.223 -0.028 0.000 2.013 243 L HA -0.050 4.313 4.340 0.039 0.000 0.212 243 L C 1.966 178.703 176.870 -0.220 0.000 1.073 243 L CA 2.236 56.970 54.840 -0.177 0.000 0.753 243 L CB -0.874 41.057 42.059 -0.214 0.000 0.890 243 L HN 0.627 nan 8.230 nan 0.000 0.432 244 V N 0.149 119.930 119.914 -0.222 0.000 2.287 244 V HA -0.323 3.820 4.120 0.039 0.000 0.248 244 V C 2.812 178.780 176.094 -0.209 0.000 1.053 244 V CA 1.891 63.975 62.300 -0.359 0.000 1.027 244 V CB -1.434 30.207 31.823 -0.304 0.000 0.646 244 V HN 0.661 nan 8.190 nan 0.000 0.447 245 A N -0.642 122.132 122.820 -0.076 0.000 1.930 245 A HA -0.214 4.129 4.320 0.039 0.000 0.217 245 A C 2.043 179.674 177.584 0.077 0.000 1.175 245 A CA 1.778 53.826 52.037 0.018 0.000 0.627 245 A CB -0.524 18.489 19.000 0.022 0.000 0.815 245 A HN 0.556 nan 8.150 nan 0.000 0.443 246 D N -1.176 119.265 120.400 0.068 0.000 2.117 246 D HA -0.111 4.552 4.640 0.039 0.000 0.198 246 D C 1.659 178.058 176.300 0.165 0.000 0.982 246 D CA 1.135 55.219 54.000 0.140 0.000 0.828 246 D CB -0.313 40.645 40.800 0.263 0.000 0.967 246 D HN 0.485 nan 8.370 nan 0.000 0.464 247 F N 1.254 121.169 119.950 -0.058 0.000 2.075 247 F HA -0.252 4.298 4.527 0.038 0.000 0.297 247 F C 2.532 178.319 175.800 -0.021 0.000 1.113 247 F CA 1.832 59.797 58.000 -0.058 0.000 1.218 247 F CB -0.344 38.534 39.000 -0.203 0.000 0.984 247 F HN -0.020 nan 8.300 nan 0.000 0.472 248 H N 0.287 119.453 119.070 0.160 0.000 2.289 248 H HA -0.211 4.370 4.556 0.041 0.000 0.296 248 H C 2.582 177.912 175.328 0.003 0.000 1.091 248 H CA 2.556 58.676 56.048 0.121 0.000 1.274 248 H CB -0.370 29.465 29.762 0.123 0.000 1.364 248 H HN 0.229 nan 8.280 nan 0.000 0.490 249 R N -0.056 120.466 120.500 0.036 0.000 2.083 249 R HA -0.158 4.206 4.340 0.039 0.000 0.237 249 R C 1.792 178.039 176.300 -0.088 0.000 1.137 249 R CA 1.784 57.866 56.100 -0.029 0.000 0.951 249 R CB -0.147 30.180 30.300 0.046 0.000 0.851 249 R HN 0.390 nan 8.270 nan 0.000 0.434 250 N N 1.036 119.702 118.700 -0.058 0.000 2.205 250 N HA -0.180 4.583 4.740 0.039 0.000 0.186 250 N C 1.616 177.067 175.510 -0.099 0.000 1.015 250 N CA 0.938 53.971 53.050 -0.029 0.000 0.862 250 N CB -0.338 38.171 38.487 0.036 0.000 0.986 250 N HN 0.220 nan 8.380 nan 0.000 0.429 251 L N 0.577 121.559 121.223 -0.402 0.000 2.093 251 L HA 0.043 4.407 4.340 0.039 0.000 0.208 251 L C 1.781 178.312 176.870 -0.566 0.000 1.085 251 L CA 1.354 55.671 54.840 -0.871 0.000 0.755 251 L CB -0.563 40.946 42.059 -0.917 0.000 0.904 251 L HN 0.086 nan 8.230 nan 0.000 0.435 252 L N -0.857 120.135 121.223 -0.385 0.000 2.131 252 L HA -0.027 4.336 4.340 0.039 0.000 0.206 252 L C 2.005 178.791 176.870 -0.140 0.000 1.087 252 L CA 0.724 55.404 54.840 -0.266 0.000 0.767 252 L CB -0.368 41.532 42.059 -0.265 0.000 0.917 252 L HN 0.150 nan 8.230 nan 0.000 0.441 253 K N -0.106 120.237 120.400 -0.094 0.000 2.355 253 K HA 0.324 4.667 4.320 0.039 0.000 0.198 253 K C 0.467 177.080 176.600 0.020 0.000 1.039 253 K CA 0.613 56.884 56.287 -0.027 0.000 1.075 253 K CB 1.027 33.519 32.500 -0.014 0.000 0.870 253 K HN 0.215 nan 8.250 nan 0.000 0.540 254 G N 0.421 109.253 108.800 0.054 0.000 2.777 254 G HA2 0.190 4.174 3.960 0.039 0.000 0.686 254 G HA3 0.190 4.174 3.960 0.039 0.000 0.686 254 G C -0.043 174.901 174.900 0.074 0.000 1.177 254 G CA -0.379 44.801 45.100 0.134 0.000 0.775 254 G HN 0.510 nan 8.290 nan 0.000 0.613 255 G N -0.340 108.491 108.800 0.051 0.000 2.359 255 G HA2 0.595 4.578 3.960 0.039 0.000 0.293 255 G HA3 0.595 4.578 3.960 0.039 0.000 0.293 255 G C -1.180 173.709 174.900 -0.017 0.000 1.300 255 G CA 0.001 45.097 45.100 -0.005 0.000 0.888 255 G HN 2.105 nan 8.290 nan 0.000 0.541 256 I N -0.430 120.161 120.570 0.034 0.000 2.686 256 I HA 0.763 4.956 4.170 0.039 0.000 0.295 256 I C -1.668 174.574 176.117 0.208 0.000 1.114 256 I CA -1.338 60.003 61.300 0.068 0.000 1.038 256 I CB 2.162 40.182 38.000 0.033 0.000 1.238 256 I HN 0.797 nan 8.210 nan 0.000 0.420 257 Y N 7.590 127.948 120.300 0.097 0.000 2.352 257 Y HA 0.750 5.323 4.550 0.039 0.000 0.339 257 Y C -1.872 174.113 175.900 0.142 0.000 0.992 257 Y CA -0.718 57.485 58.100 0.172 0.000 1.100 257 Y CB 1.422 40.019 38.460 0.228 0.000 1.192 257 Y HN 0.455 nan 8.280 nan 0.000 0.458 258 L N 6.965 127.977 121.223 -0.351 0.000 2.408 258 L HA 0.428 4.792 4.340 0.039 0.000 0.268 258 L C -1.625 174.928 176.870 -0.529 0.000 0.986 258 L CA -0.848 53.819 54.840 -0.289 0.000 0.820 258 L CB 1.878 43.934 42.059 -0.005 0.000 1.303 258 L HN 0.626 nan 8.230 nan 0.000 0.411 259 Y N 4.295 124.325 120.300 -0.451 0.000 2.484 259 Y HA 0.452 5.025 4.550 0.038 0.000 0.348 259 Y C -2.720 172.997 175.900 -0.305 0.000 1.103 259 Y CA -2.162 55.790 58.100 -0.247 0.000 1.317 259 Y CB 1.289 39.772 38.460 0.039 0.000 1.096 259 Y HN 0.409 nan 8.280 nan 0.000 0.568 260 P HA 0.280 nan 4.420 nan 0.000 0.293 260 P C -0.185 177.271 177.300 0.260 0.000 1.304 260 P CA -0.260 62.848 63.100 0.013 0.000 0.767 260 P CB 1.322 33.053 31.700 0.052 0.000 1.247 261 S N -0.997 114.856 115.700 0.256 0.000 2.624 261 S HA 0.620 5.114 4.470 0.039 0.000 0.263 261 S C 0.324 175.112 174.600 0.313 0.000 1.287 261 S CA 0.080 58.444 58.200 0.274 0.000 0.990 261 S CB -0.040 63.283 63.200 0.205 0.000 0.950 261 S HN 0.819 nan 8.310 nan 0.000 0.561 262 T N -2.703 112.011 114.554 0.267 0.000 2.647 262 T HA 0.675 5.048 4.350 0.039 0.000 0.302 262 T C 0.969 175.740 174.700 0.118 0.000 1.389 262 T CA -0.355 61.864 62.100 0.197 0.000 1.037 262 T CB 0.339 69.332 68.868 0.209 0.000 1.755 262 T HN 0.873 nan 8.240 nan 0.000 0.467 263 A N 0.731 123.584 122.820 0.056 0.000 1.854 263 A HA 0.148 4.491 4.320 0.039 0.000 0.214 263 A C 2.385 179.952 177.584 -0.028 0.000 1.192 263 A CA 2.094 54.138 52.037 0.013 0.000 0.611 263 A CB -1.446 17.547 19.000 -0.012 0.000 0.832 263 A HN 0.749 nan 8.150 nan 0.000 0.442 264 S N -0.694 114.961 115.700 -0.075 0.000 2.442 264 S HA -0.056 4.437 4.470 0.039 0.000 0.236 264 S C 0.213 174.474 174.600 -0.566 0.000 1.007 264 S CA 0.753 58.776 58.200 -0.295 0.000 0.965 264 S CB -0.237 62.782 63.200 -0.301 0.000 0.773 264 S HN 0.667 nan 8.310 nan 0.000 0.504 265 H N -1.184 117.950 119.070 0.106 0.000 2.852 265 H HA 0.219 4.799 4.556 0.039 0.000 0.274 265 H C -2.496 172.896 175.328 0.107 0.000 1.321 265 H CA -1.558 54.550 56.048 0.099 0.000 1.582 265 H CB 1.029 30.857 29.762 0.110 0.000 1.699 265 H HN 0.049 nan 8.280 nan 0.000 0.546 266 P HA -0.132 nan 4.420 nan 0.000 0.217 266 P C 0.635 178.017 177.300 0.137 0.000 1.148 266 P CA 1.380 64.558 63.100 0.129 0.000 0.828 266 P CB 0.474 32.227 31.700 0.088 0.000 0.783 267 D N -1.245 119.239 120.400 0.139 0.000 2.501 267 D HA 0.300 4.964 4.640 0.039 0.000 0.226 267 D C 1.039 177.403 176.300 0.107 0.000 1.198 267 D CA 0.322 54.391 54.000 0.114 0.000 0.830 267 D CB 0.327 41.179 40.800 0.088 0.000 1.014 267 D HN 0.072 nan 8.370 nan 0.000 0.496 268 G N 1.702 110.592 108.800 0.150 0.000 2.756 268 G HA2 -0.270 3.713 3.960 0.039 0.000 0.678 268 G HA3 -0.270 3.713 3.960 0.039 0.000 0.678 268 G C 0.333 175.188 174.900 -0.075 0.000 1.349 268 G CA -0.097 45.064 45.100 0.102 0.000 0.847 268 G HN 0.200 nan 8.290 nan 0.000 0.548 269 K N -0.899 119.240 120.400 -0.435 0.000 2.287 269 K HA 0.297 4.640 4.320 0.039 0.000 0.199 269 K C 1.295 177.570 176.600 -0.543 0.000 1.061 269 K CA -0.105 55.675 56.287 -0.845 0.000 0.976 269 K CB -0.077 31.631 32.500 -1.320 0.000 0.898 269 K HN 0.501 nan 8.250 nan 0.000 0.492 270 L N 3.571 124.515 121.223 -0.465 0.000 2.456 270 L HA 0.123 4.486 4.340 0.039 0.000 0.272 270 L C 0.240 176.996 176.870 -0.191 0.000 1.189 270 L CA -0.546 54.113 54.840 -0.302 0.000 0.846 270 L CB 0.403 42.284 42.059 -0.295 0.000 1.111 270 L HN 0.134 nan 8.230 nan 0.000 0.475 271 R N 2.374 122.801 120.500 -0.122 0.000 2.389 271 R HA 0.060 4.424 4.340 0.039 0.000 0.295 271 R C 0.803 177.046 176.300 -0.095 0.000 1.075 271 R CA -0.484 55.604 56.100 -0.019 0.000 1.005 271 R CB 0.642 31.048 30.300 0.175 0.000 0.987 271 R HN 0.510 nan 8.270 nan 0.000 0.452 272 L N 4.014 125.186 121.223 -0.086 0.000 2.046 272 L HA -0.128 4.235 4.340 0.039 0.000 0.208 272 L C 1.706 178.495 176.870 -0.135 0.000 1.077 272 L CA 1.898 56.672 54.840 -0.109 0.000 0.747 272 L CB -0.236 41.788 42.059 -0.059 0.000 0.896 272 L HN 0.629 nan 8.230 nan 0.000 0.432 273 L N -2.484 118.618 121.223 -0.202 0.000 2.202 273 L HA -0.078 4.285 4.340 0.039 0.000 0.205 273 L C 2.174 178.863 176.870 -0.302 0.000 1.083 273 L CA 0.713 55.379 54.840 -0.290 0.000 0.790 273 L CB -0.654 41.116 42.059 -0.481 0.000 0.942 273 L HN 0.208 nan 8.230 nan 0.000 0.452 274 Y N -0.167 120.098 120.300 -0.058 0.000 2.490 274 Y HA 0.015 4.588 4.550 0.039 0.000 0.285 274 Y C 2.129 177.971 175.900 -0.096 0.000 1.117 274 Y CA 0.409 58.479 58.100 -0.050 0.000 1.262 274 Y CB 0.225 38.649 38.460 -0.059 0.000 1.043 274 Y HN 0.155 nan 8.280 nan 0.000 0.553 275 E N -1.875 118.302 120.200 -0.039 0.000 2.629 275 E HA -0.000 4.373 4.350 0.039 0.000 0.197 275 E C 1.897 178.272 176.600 -0.374 0.000 0.955 275 E CA 0.552 56.839 56.400 -0.188 0.000 1.191 275 E CB -0.308 29.262 29.700 -0.216 0.000 1.175 275 E HN 0.201 nan 8.360 nan 0.000 0.501 276 C N 1.837 120.821 119.300 -0.526 0.000 2.413 276 C HA -0.072 4.411 4.460 0.039 0.000 0.277 276 C C 2.409 177.274 174.990 -0.210 0.000 1.228 276 C CA 0.743 59.278 59.018 -0.804 0.000 1.731 276 C CB -1.017 26.343 27.740 -0.633 0.000 2.042 276 C HN 0.432 nan 8.230 nan 0.000 0.468 277 N N 1.001 119.649 118.700 -0.086 0.000 2.058 277 N HA -0.031 4.733 4.740 0.039 0.000 0.191 277 N C -1.476 174.076 175.510 0.069 0.000 1.037 277 N CA 1.130 54.202 53.050 0.036 0.000 0.848 277 N CB -1.853 36.662 38.487 0.046 0.000 1.021 277 N HN 0.449 nan 8.380 nan 0.000 0.422 281 F N 1.465 121.482 119.950 0.110 0.000 2.134 281 F HA -0.072 4.479 4.527 0.040 0.000 0.299 281 F C 1.852 177.707 175.800 0.091 0.000 1.097 281 F CA 1.746 59.787 58.000 0.068 0.000 1.264 281 F CB 0.018 39.017 39.000 -0.001 0.000 1.001 281 F HN 0.229 nan 8.300 nan 0.000 0.479 282 L N 0.108 121.395 121.223 0.107 0.000 2.056 282 L HA -0.190 4.174 4.340 0.039 0.000 0.207 282 L C 2.868 179.908 176.870 0.284 0.000 1.078 282 L CA 1.029 55.896 54.840 0.044 0.000 0.749 282 L CB -0.955 41.149 42.059 0.075 0.000 0.901 282 L HN 0.197 nan 8.230 nan 0.000 0.433 283 A N -0.215 122.903 122.820 0.496 0.000 1.877 283 A HA -0.233 4.110 4.320 0.039 0.000 0.216 283 A C 2.183 179.987 177.584 0.367 0.000 1.186 283 A CA 1.699 54.068 52.037 0.554 0.000 0.620 283 A CB -0.463 18.842 19.000 0.507 0.000 0.822 283 A HN 0.420 nan 8.150 nan 0.000 0.443 284 E N -0.692 119.669 120.200 0.268 0.000 2.110 284 E HA -0.177 4.196 4.350 0.039 0.000 0.193 284 E C 2.066 178.765 176.600 0.166 0.000 0.988 284 E CA 1.023 57.543 56.400 0.200 0.000 0.804 284 E CB -0.078 29.752 29.700 0.216 0.000 0.745 284 E HN 0.506 nan 8.360 nan 0.000 0.458 285 Q N -0.726 119.148 119.800 0.123 0.000 2.436 285 Q HA -0.020 4.343 4.340 0.039 0.000 0.209 285 Q C 1.373 177.384 176.000 0.018 0.000 0.965 285 Q CA 0.740 56.556 55.803 0.023 0.000 0.910 285 Q CB 0.401 29.044 28.738 -0.158 0.000 0.980 285 Q HN 0.177 nan 8.270 nan 0.000 0.491 286 A N -0.898 121.979 122.820 0.096 0.000 2.308 286 A HA 0.435 4.778 4.320 0.039 0.000 0.217 286 A C 1.287 179.016 177.584 0.241 0.000 1.216 286 A CA 0.663 52.752 52.037 0.086 0.000 0.864 286 A CB 0.176 19.152 19.000 -0.040 0.000 0.902 286 A HN 0.321 nan 8.150 nan 0.000 0.499 287 G N -1.728 107.198 108.800 0.210 0.000 2.141 287 G HA2 -0.028 3.955 3.960 0.039 0.000 0.242 287 G HA3 -0.028 3.955 3.960 0.039 0.000 0.242 287 G C 0.700 175.672 174.900 0.118 0.000 0.982 287 G CA 0.352 45.551 45.100 0.165 0.000 0.662 287 G HN 1.297 nan 8.290 nan 0.000 0.527 288 G N -0.857 108.014 108.800 0.118 0.000 2.702 288 G HA2 0.711 4.694 3.960 0.039 0.000 0.254 288 G HA3 0.711 4.694 3.960 0.039 0.000 0.254 288 G C -0.299 174.509 174.900 -0.152 0.000 1.380 288 G CA 0.050 44.954 45.100 -0.327 0.000 1.042 288 G HN 0.591 nan 8.290 nan 0.000 0.557 289 K N -1.644 118.622 120.400 -0.223 0.000 2.508 289 K HA 0.633 4.976 4.320 0.039 0.000 0.260 289 K C -1.693 174.851 176.600 -0.092 0.000 0.949 289 K CA -0.805 55.420 56.287 -0.104 0.000 0.834 289 K CB 2.213 34.640 32.500 -0.121 0.000 1.365 289 K HN 0.759 nan 8.250 nan 0.000 0.437 290 A N 1.805 124.608 122.820 -0.029 0.000 2.402 290 A HA 0.593 4.937 4.320 0.039 0.000 0.291 290 A C -1.228 176.360 177.584 0.008 0.000 1.051 290 A CA -0.476 51.520 52.037 -0.068 0.000 0.716 290 A CB 1.252 20.281 19.000 0.049 0.000 1.223 290 A HN 0.760 nan 8.150 nan 0.000 0.425 291 S N 0.647 116.347 115.700 -0.001 0.000 2.638 291 S HA 0.635 5.129 4.470 0.039 0.000 0.274 291 S C -0.441 174.306 174.600 0.244 0.000 1.157 291 S CA 0.034 58.303 58.200 0.115 0.000 0.826 291 S CB 1.649 64.891 63.200 0.071 0.000 1.139 291 S HN 0.775 nan 8.310 nan 0.000 0.474 292 D N -0.931 119.626 120.400 0.262 0.000 2.336 292 D HA 0.367 5.030 4.640 0.039 0.000 0.228 292 D C 1.346 177.911 176.300 0.441 0.000 1.120 292 D CA 0.447 54.644 54.000 0.328 0.000 0.839 292 D CB -0.271 40.662 40.800 0.222 0.000 0.932 292 D HN 1.422 nan 8.370 nan 0.000 0.509 293 G N 0.035 109.045 108.800 0.351 0.000 2.213 293 G HA2 -0.312 3.671 3.960 0.039 0.000 0.226 293 G HA3 -0.312 3.671 3.960 0.039 0.000 0.226 293 G C 1.016 175.908 174.900 -0.015 0.000 0.992 293 G CA 0.367 45.487 45.100 0.033 0.000 0.632 293 G HN 0.460 nan 8.290 nan 0.000 0.511 294 K N -0.240 120.190 120.400 0.050 0.000 2.735 294 K HA 0.227 4.571 4.320 0.039 0.000 0.197 294 K C 0.716 177.331 176.600 0.026 0.000 1.468 294 K CA 0.614 56.914 56.287 0.022 0.000 1.109 294 K CB 0.695 33.219 32.500 0.039 0.000 1.732 294 K HN 0.564 nan 8.250 nan 0.000 0.541 295 E N 1.471 121.704 120.200 0.054 0.000 2.320 295 E HA 0.329 4.702 4.350 0.039 0.000 0.264 295 E C -0.938 175.702 176.600 0.067 0.000 0.923 295 E CA -1.010 55.419 56.400 0.049 0.000 0.796 295 E CB 1.920 31.648 29.700 0.048 0.000 1.262 295 E HN -0.062 nan 8.360 nan 0.000 0.428 296 R N 1.765 122.298 120.500 0.055 0.000 2.421 296 R HA 0.034 4.397 4.340 0.039 0.000 0.305 296 R C 1.142 177.498 176.300 0.093 0.000 1.039 296 R CA -0.318 55.822 56.100 0.068 0.000 1.003 296 R CB 0.268 30.598 30.300 0.050 0.000 0.959 296 R HN 0.639 nan 8.270 nan 0.000 0.427 297 I N 5.068 125.720 120.570 0.137 0.000 2.145 297 I HA -0.363 3.830 4.170 0.039 0.000 0.244 297 I C 1.916 178.105 176.117 0.119 0.000 1.075 297 I CA 1.630 63.034 61.300 0.173 0.000 1.332 297 I CB -0.728 37.454 38.000 0.305 0.000 1.033 297 I HN 0.785 nan 8.210 nan 0.000 0.410 298 L N 0.130 121.417 121.223 0.106 0.000 2.353 298 L HA -0.199 4.165 4.340 0.039 0.000 0.220 298 L C 1.393 178.284 176.870 0.035 0.000 1.133 298 L CA 0.976 55.853 54.840 0.061 0.000 0.798 298 L CB -0.496 41.588 42.059 0.042 0.000 0.922 298 L HN 0.255 nan 8.230 nan 0.000 0.445 299 D N -0.390 120.034 120.400 0.040 0.000 2.369 299 D HA 0.216 4.879 4.640 0.039 0.000 0.211 299 D C 0.793 177.108 176.300 0.024 0.000 1.077 299 D CA 0.128 54.143 54.000 0.025 0.000 0.842 299 D CB 0.508 41.322 40.800 0.023 0.000 0.947 299 D HN 0.220 nan 8.370 nan 0.000 0.509 300 I N 2.123 122.714 120.570 0.034 0.000 2.618 300 I HA -0.037 4.156 4.170 0.039 0.000 0.284 300 I C 0.461 176.584 176.117 0.010 0.000 1.146 300 I CA -0.120 61.197 61.300 0.029 0.000 1.425 300 I CB 0.907 38.932 38.000 0.042 0.000 1.383 300 I HN -0.260 nan 8.210 nan 0.000 0.562 301 I N 8.638 129.209 120.570 0.003 0.000 2.322 301 I HA 0.232 4.425 4.170 0.039 0.000 0.292 301 I C -1.970 174.137 176.117 -0.017 0.000 1.060 301 I CA -2.255 59.037 61.300 -0.013 0.000 1.309 301 I CB 0.025 38.018 38.000 -0.012 0.000 1.415 301 I HN 0.204 nan 8.210 nan 0.000 0.492 302 P HA 0.072 nan 4.420 nan 0.000 0.264 302 P C 0.416 177.698 177.300 -0.029 0.000 1.183 302 P CA 0.233 63.308 63.100 -0.041 0.000 0.763 302 P CB 0.960 32.613 31.700 -0.078 0.000 0.807 303 E N 0.231 120.422 120.200 -0.015 0.000 2.201 303 E HA 0.034 4.407 4.350 0.039 0.000 0.193 303 E C 0.411 177.010 176.600 -0.001 0.000 0.957 303 E CA 0.715 57.112 56.400 -0.004 0.000 0.858 303 E CB 0.330 30.035 29.700 0.008 0.000 0.816 303 E HN 0.594 nan 8.360 nan 0.000 0.475 304 T N -2.993 111.562 114.554 0.002 0.000 2.864 304 T HA 0.313 4.687 4.350 0.039 0.000 0.299 304 T C 0.720 175.416 174.700 -0.007 0.000 1.166 304 T CA -0.784 61.326 62.100 0.017 0.000 1.007 304 T CB 1.163 70.062 68.868 0.053 0.000 1.219 304 T HN -0.074 nan 8.240 nan 0.000 0.506 305 L N -0.096 121.127 121.223 0.000 0.000 2.042 305 L HA -0.069 4.295 4.340 0.039 0.000 0.210 305 L C 1.549 178.312 176.870 -0.177 0.000 1.076 305 L CA 1.660 56.433 54.840 -0.112 0.000 0.749 305 L CB -0.366 41.633 42.059 -0.100 0.000 0.893 305 L HN 0.822 nan 8.230 nan 0.000 0.432 306 H N -1.583 117.535 119.070 0.079 0.000 2.537 306 H HA 0.138 4.717 4.556 0.038 0.000 0.295 306 H C 0.268 175.633 175.328 0.063 0.000 1.054 306 H CA -0.334 55.785 56.048 0.119 0.000 1.156 306 H CB -0.061 29.754 29.762 0.088 0.000 1.468 306 H HN 0.277 nan 8.280 nan 0.000 0.551 307 Q N 1.761 121.612 119.800 0.085 0.000 2.286 307 Q HA 0.034 4.398 4.340 0.039 0.000 0.290 307 Q C -0.169 175.852 176.000 0.036 0.000 1.049 307 Q CA 0.184 56.019 55.803 0.053 0.000 0.923 307 Q CB 0.585 29.333 28.738 0.016 0.000 1.183 307 Q HN 0.466 nan 8.270 nan 0.000 0.383 308 R N 2.186 122.709 120.500 0.037 0.000 2.596 308 R HA 0.649 5.012 4.340 0.039 0.000 0.267 308 R C -0.722 175.583 176.300 0.009 0.000 1.026 308 R CA -0.787 55.315 56.100 0.003 0.000 1.087 308 R CB 1.241 31.542 30.300 0.003 0.000 1.132 308 R HN 0.469 nan 8.270 nan 0.000 0.531 309 R N -0.559 119.936 120.500 -0.010 0.000 2.629 309 R HA 0.233 4.597 4.340 0.039 0.000 0.266 309 R C -1.343 174.990 176.300 0.056 0.000 1.051 309 R CA -0.302 55.821 56.100 0.038 0.000 0.895 309 R CB 1.935 32.264 30.300 0.048 0.000 1.246 309 R HN 0.661 nan 8.270 nan 0.000 0.459 310 S N 2.560 118.319 115.700 0.099 0.000 2.572 310 S HA 0.425 4.918 4.470 0.039 0.000 0.279 310 S C -0.876 173.772 174.600 0.080 0.000 1.341 310 S CA 0.147 58.382 58.200 0.059 0.000 1.043 310 S CB 0.172 63.450 63.200 0.130 0.000 0.887 310 S HN 0.394 nan 8.310 nan 0.000 0.516 311 F N 2.377 122.086 119.950 -0.400 0.000 2.573 311 F HA 0.566 5.115 4.527 0.038 0.000 0.316 311 F C -1.843 173.623 175.800 -0.557 0.000 1.148 311 F CA -0.996 56.846 58.000 -0.264 0.000 0.940 311 F CB 1.026 40.020 39.000 -0.010 0.000 1.214 311 F HN 0.499 nan 8.300 nan 0.000 0.448 312 F N 6.351 126.128 119.950 -0.287 0.000 2.579 312 F HA 0.674 5.225 4.527 0.039 0.000 0.325 312 F C -0.910 174.613 175.800 -0.461 0.000 1.162 312 F CA -1.129 56.711 58.000 -0.266 0.000 0.946 312 F CB 1.896 40.781 39.000 -0.192 0.000 1.211 312 F HN 0.278 nan 8.300 nan 0.000 0.447 313 V N 2.740 122.526 119.914 -0.213 0.000 2.971 313 V HA 0.997 5.140 4.120 0.039 0.000 0.309 313 V C -0.389 175.648 176.094 -0.096 0.000 1.130 313 V CA 0.332 62.503 62.300 -0.214 0.000 0.964 313 V CB 1.677 33.331 31.823 -0.281 0.000 1.029 313 V HN 1.088 nan 8.190 nan 0.000 0.427 314 G N 4.500 113.145 108.800 -0.259 0.000 2.347 314 G HA2 0.014 3.997 3.960 0.039 0.000 0.224 314 G HA3 0.014 3.997 3.960 0.039 0.000 0.224 314 G C -0.978 173.334 174.900 -0.981 0.000 1.318 314 G CA -0.406 44.396 45.100 -0.497 0.000 1.016 314 G HN 0.933 nan 8.290 nan 0.000 0.469 315 N N 1.628 119.838 118.700 -0.816 0.000 2.412 315 N HA 0.266 5.029 4.740 0.039 0.000 0.254 315 N C 1.330 176.563 175.510 -0.462 0.000 1.232 315 N CA 0.775 53.434 53.050 -0.651 0.000 0.880 315 N CB 0.968 39.245 38.487 -0.349 0.000 1.076 315 N HN 0.683 nan 8.380 nan 0.000 0.458 316 D N 1.010 121.224 120.400 -0.310 0.000 2.116 316 D HA -0.229 4.434 4.640 0.039 0.000 0.193 316 D C 0.529 176.760 176.300 -0.115 0.000 0.998 316 D CA 1.579 55.475 54.000 -0.174 0.000 0.836 316 D CB -0.696 40.058 40.800 -0.077 0.000 0.951 316 D HN 0.832 nan 8.370 nan 0.000 0.449 320 E N 1.114 121.196 120.200 -0.196 0.000 2.047 320 E HA -0.207 4.166 4.350 0.039 0.000 0.191 320 E C 1.533 178.015 176.600 -0.196 0.000 0.987 320 E CA 1.688 57.993 56.400 -0.160 0.000 0.799 320 E CB -0.031 29.615 29.700 -0.090 0.000 0.752 320 E HN 0.589 nan 8.360 nan 0.000 0.449 321 D N 0.284 120.577 120.400 -0.177 0.000 2.149 321 D HA -0.145 4.518 4.640 0.039 0.000 0.198 321 D C 2.044 178.220 176.300 -0.207 0.000 0.990 321 D CA 0.810 54.697 54.000 -0.190 0.000 0.839 321 D CB -0.186 40.602 40.800 -0.019 0.000 0.948 321 D HN 0.032 nan 8.370 nan 0.000 0.460 322 V N 1.279 120.920 119.914 -0.455 0.000 2.295 322 V HA -0.226 3.918 4.120 0.039 0.000 0.246 322 V C 2.316 178.181 176.094 -0.380 0.000 1.049 322 V CA 1.672 63.606 62.300 -0.610 0.000 1.024 322 V CB -0.434 30.822 31.823 -0.944 0.000 0.648 322 V HN 0.202 nan 8.190 nan 0.000 0.447 323 E N -0.291 119.703 120.200 -0.344 0.000 2.110 323 E HA -0.260 4.113 4.350 0.039 0.000 0.193 323 E C 2.419 178.918 176.600 -0.167 0.000 0.988 323 E CA 1.221 57.477 56.400 -0.239 0.000 0.804 323 E CB -0.197 29.393 29.700 -0.184 0.000 0.745 323 E HN 0.443 nan 8.360 nan 0.000 0.458 324 R N 0.269 120.651 120.500 -0.198 0.000 2.073 324 R HA -0.127 4.236 4.340 0.039 0.000 0.234 324 R C 2.084 178.277 176.300 -0.179 0.000 1.134 324 R CA 1.255 57.218 56.100 -0.229 0.000 0.952 324 R CB -0.218 29.872 30.300 -0.350 0.000 0.850 324 R HN 0.134 nan 8.270 nan 0.000 0.433 325 F N 0.578 120.490 119.950 -0.063 0.000 2.216 325 F HA -0.146 4.404 4.527 0.039 0.000 0.300 325 F C 2.186 178.066 175.800 0.134 0.000 1.085 325 F CA 0.944 59.005 58.000 0.101 0.000 1.326 325 F CB -0.035 38.998 39.000 0.055 0.000 1.027 325 F HN 0.037 nan 8.300 nan 0.000 0.497 326 I N -0.563 120.096 120.570 0.148 0.000 2.315 326 I HA -0.271 3.922 4.170 0.039 0.000 0.248 326 I C 2.529 178.688 176.117 0.069 0.000 1.117 326 I CA 1.102 62.453 61.300 0.084 0.000 1.404 326 I CB -0.357 37.619 38.000 -0.041 0.000 1.071 326 I HN 0.031 nan 8.210 nan 0.000 0.419 327 R N 1.067 121.571 120.500 0.006 0.000 2.073 327 R HA -0.164 4.199 4.340 0.039 0.000 0.234 327 R C 2.028 178.290 176.300 -0.064 0.000 1.134 327 R CA 1.559 57.637 56.100 -0.037 0.000 0.952 327 R CB -0.024 30.229 30.300 -0.078 0.000 0.850 327 R HN 0.390 nan 8.270 nan 0.000 0.433 328 E N -1.318 118.825 120.200 -0.094 0.000 2.427 328 E HA -0.074 4.299 4.350 0.039 0.000 0.196 328 E C -0.399 175.877 176.600 -0.540 0.000 1.028 328 E CA 0.441 56.650 56.400 -0.318 0.000 0.864 328 E CB 0.335 29.787 29.700 -0.413 0.000 0.813 328 E HN 0.237 nan 8.360 nan 0.000 0.514 329 F N 1.378 121.360 119.950 0.053 0.000 2.769 329 F HA 0.267 4.818 4.527 0.039 0.000 0.358 329 F C -2.324 173.500 175.800 0.040 0.000 1.285 329 F CA -2.401 55.634 58.000 0.058 0.000 1.199 329 F CB 1.240 40.295 39.000 0.092 0.000 1.558 329 F HN -0.165 nan 8.300 nan 0.000 0.583 330 P HA 0.186 nan 4.420 nan 0.000 0.274 330 P C -0.610 176.750 177.300 0.099 0.000 1.256 330 P CA 0.047 63.204 63.100 0.095 0.000 0.795 330 P CB 1.337 33.065 31.700 0.047 0.000 1.038 331 D N -1.803 118.645 120.400 0.080 0.000 7.414 331 D HA -0.004 4.659 4.640 0.039 0.000 0.249 331 D C -0.947 175.398 176.300 0.075 0.000 2.075 331 D CA 0.571 54.614 54.000 0.071 0.000 1.907 331 D CB -0.851 39.986 40.800 0.062 0.000 0.774 331 D HN 0.580 nan 8.370 nan 0.000 0.482 332 A N 0.000 122.864 122.820 0.073 0.000 2.254 332 A HA 0.000 4.343 4.320 0.039 0.000 0.244 332 A CA 0.000 52.082 52.037 0.074 0.000 0.836 332 A CB 0.000 19.060 19.000 0.099 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486