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 3buv_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.285 176.300 -0.026 0.000 2.045 2 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 3 L N 1.835 123.055 121.223 -0.005 0.000 2.305 3 L HA 0.561 3.842 4.340 -1.764 0.000 0.281 3 L C 0.279 177.095 176.870 -0.090 0.000 1.085 3 L CA -0.117 54.720 54.840 -0.006 0.000 0.813 3 L CB 1.413 43.560 42.059 0.146 0.000 1.157 3 L HN 0.375 nan 8.230 nan 0.000 0.436 4 S N 1.274 116.765 115.700 -0.347 0.000 2.618 4 S HA 0.626 4.038 4.470 -1.764 0.000 0.277 4 S C 0.503 174.580 174.600 -0.872 0.000 1.138 4 S CA -0.223 57.712 58.200 -0.442 0.000 0.844 4 S CB 1.737 64.830 63.200 -0.178 0.000 1.127 4 S HN 0.606 nan 8.310 nan 0.000 0.474 5 A N 1.088 123.522 122.820 -0.643 0.000 1.940 5 A HA 0.187 3.449 4.320 -1.764 0.000 0.219 5 A C 2.207 179.803 177.584 0.021 0.000 1.176 5 A CA 2.042 53.835 52.037 -0.406 0.000 0.631 5 A CB -1.507 17.512 19.000 0.032 0.000 0.814 5 A HN 1.481 nan 8.150 nan 0.000 0.446 6 A N -1.755 121.044 122.820 -0.034 0.000 1.970 6 A HA 0.285 3.547 4.320 -1.764 0.000 0.216 6 A C 1.404 178.931 177.584 -0.095 0.000 1.170 6 A CA 1.364 53.397 52.037 -0.007 0.000 0.645 6 A CB -0.198 18.796 19.000 -0.011 0.000 0.816 6 A HN 0.676 nan 8.150 nan 0.000 0.447 7 S N 0.330 115.937 115.700 -0.155 0.000 2.746 7 S HA 0.459 3.870 4.470 -1.764 0.000 0.273 7 S C -0.442 174.022 174.600 -0.227 0.000 1.172 7 S CA -0.605 57.470 58.200 -0.209 0.000 1.116 7 S CB 0.103 63.228 63.200 -0.125 0.000 1.057 7 S HN 0.571 nan 8.310 nan 0.000 0.483 8 H N 2.836 121.785 119.070 -0.202 0.000 2.907 8 H HA 0.413 3.898 4.556 -1.785 0.000 0.233 8 H C -0.344 174.946 175.328 -0.063 0.000 1.285 8 H CA -0.681 55.258 56.048 -0.181 0.000 0.981 8 H CB -0.232 29.336 29.762 -0.323 0.000 2.255 8 H HN 0.368 nan 8.280 nan 0.000 0.601 9 R N 1.839 122.253 120.500 -0.145 0.000 2.349 9 R HA 0.504 3.786 4.340 -1.764 0.000 0.299 9 R C 0.294 176.567 176.300 -0.045 0.000 1.027 9 R CA -0.573 55.471 56.100 -0.093 0.000 0.958 9 R CB 1.796 32.031 30.300 -0.109 0.000 1.047 9 R HN 0.402 nan 8.270 nan 0.000 0.468 10 I N -0.115 120.433 120.570 -0.037 0.000 2.693 10 I HA 0.604 3.716 4.170 -1.764 0.000 0.303 10 I C -2.389 173.711 176.117 -0.028 0.000 1.025 10 I CA -3.142 58.142 61.300 -0.027 0.000 1.086 10 I CB 2.137 40.126 38.000 -0.018 0.000 1.268 10 I HN 0.389 nan 8.210 nan 0.000 0.440 11 P HA 0.254 nan 4.420 nan 0.000 0.271 11 P C -1.051 176.252 177.300 0.005 0.000 1.216 11 P CA -0.041 63.057 63.100 -0.003 0.000 0.776 11 P CB 1.356 33.054 31.700 -0.003 0.000 0.881 12 L N 1.955 123.192 121.223 0.024 0.000 2.334 12 L HA 0.228 3.510 4.340 -1.764 0.000 0.272 12 L C 1.965 178.859 176.870 0.041 0.000 1.020 12 L CA -0.502 54.362 54.840 0.041 0.000 0.812 12 L CB 1.547 43.651 42.059 0.076 0.000 1.264 12 L HN 0.388 nan 8.230 nan 0.000 0.439 13 S N -1.014 114.712 115.700 0.044 0.000 2.500 13 S HA -0.152 3.260 4.470 -1.764 0.000 0.239 13 S C 0.890 175.522 174.600 0.053 0.000 0.989 13 S CA 1.057 59.282 58.200 0.042 0.000 0.951 13 S CB -0.407 62.819 63.200 0.043 0.000 0.759 13 S HN 0.815 nan 8.310 nan 0.000 0.523 14 D N -0.230 120.209 120.400 0.064 0.000 2.342 14 D HA 0.312 3.894 4.640 -1.764 0.000 0.221 14 D C 1.350 177.680 176.300 0.049 0.000 1.101 14 D CA 0.418 54.459 54.000 0.068 0.000 0.837 14 D CB -0.384 40.464 40.800 0.080 0.000 0.938 14 D HN 0.521 nan 8.370 nan 0.000 0.508 15 G N -0.200 108.624 108.800 0.040 0.000 2.213 15 G HA2 -0.272 2.630 3.960 -1.764 0.000 0.236 15 G HA3 -0.272 2.630 3.960 -1.764 0.000 0.236 15 G C 0.352 175.272 174.900 0.033 0.000 0.991 15 G CA -0.112 45.006 45.100 0.029 0.000 0.629 15 G HN 0.409 nan 8.290 nan 0.000 0.517 16 N N 0.584 119.313 118.700 0.049 0.000 2.418 16 N HA 0.676 4.357 4.740 -1.764 0.000 0.283 16 N C 0.358 175.914 175.510 0.076 0.000 1.267 16 N CA 0.648 53.740 53.050 0.071 0.000 0.975 16 N CB 1.356 39.903 38.487 0.100 0.000 1.167 16 N HN 0.797 nan 8.380 nan 0.000 0.581 17 S N -0.933 114.828 115.700 0.101 0.000 2.595 17 S HA 0.691 4.103 4.470 -1.764 0.000 0.281 17 S C -0.706 173.898 174.600 0.007 0.000 1.117 17 S CA -0.880 57.346 58.200 0.043 0.000 0.873 17 S CB 1.650 64.856 63.200 0.011 0.000 1.108 17 S HN 0.526 nan 8.310 nan 0.000 0.477 18 I N 1.243 121.707 120.570 -0.177 0.000 2.533 18 I HA 0.511 3.623 4.170 -1.764 0.000 0.290 18 I C -2.984 172.922 176.117 -0.351 0.000 1.056 18 I CA -2.797 58.147 61.300 -0.592 0.000 1.057 18 I CB 2.542 40.106 38.000 -0.727 0.000 1.240 18 I HN 0.442 nan 8.210 nan 0.000 0.423 19 P HA 0.155 nan 4.420 nan 0.000 0.267 19 P C 0.696 178.116 177.300 0.199 0.000 1.205 19 P CA 0.220 63.347 63.100 0.045 0.000 0.765 19 P CB 0.743 32.553 31.700 0.183 0.000 0.828 20 I N 3.519 124.257 120.570 0.279 0.000 2.700 20 I HA -0.082 3.030 4.170 -1.764 0.000 0.261 20 I C 0.815 177.039 176.117 0.179 0.000 1.219 20 I CA 0.955 62.370 61.300 0.192 0.000 1.463 20 I CB 0.116 38.213 38.000 0.161 0.000 1.092 20 I HN 0.299 nan 8.210 nan 0.000 0.452 21 I N -0.186 120.529 120.570 0.241 0.000 2.608 21 I HA 0.619 3.730 4.170 -1.764 0.000 0.295 21 I C -0.199 176.049 176.117 0.217 0.000 1.049 21 I CA -0.516 60.866 61.300 0.136 0.000 1.063 21 I CB 1.700 39.691 38.000 -0.016 0.000 1.248 21 I HN -0.072 nan 8.210 nan 0.000 0.424 22 G N 5.900 114.748 108.800 0.081 0.000 2.694 22 G HA2 0.537 3.439 3.960 -1.764 0.000 0.290 22 G HA3 0.537 3.439 3.960 -1.764 0.000 0.290 22 G C -2.184 172.841 174.900 0.207 0.000 1.386 22 G CA -0.759 44.333 45.100 -0.013 0.000 0.872 22 G HN 0.565 nan 8.290 nan 0.000 0.475 23 L N 1.533 122.865 121.223 0.181 0.000 2.264 23 L HA 0.710 3.991 4.340 -1.764 0.000 0.289 23 L C 0.824 177.749 176.870 0.090 0.000 1.044 23 L CA -0.196 54.683 54.840 0.065 0.000 0.807 23 L CB 0.811 42.767 42.059 -0.172 0.000 1.192 23 L HN 0.665 nan 8.230 nan 0.000 0.425 24 G N 2.046 110.905 108.800 0.097 0.000 2.503 24 G HA2 0.409 3.311 3.960 -1.764 0.000 0.257 24 G HA3 0.409 3.311 3.960 -1.764 0.000 0.257 24 G C 0.403 175.391 174.900 0.146 0.000 1.214 24 G CA 0.279 45.452 45.100 0.122 0.000 0.839 24 G HN 0.787 nan 8.290 nan 0.000 0.559 25 T N -1.791 112.895 114.554 0.220 0.000 3.170 25 T HA 0.155 3.446 4.350 -1.764 0.000 0.288 25 T C -0.003 174.757 174.700 0.100 0.000 0.992 25 T CA -0.445 61.825 62.100 0.282 0.000 0.909 25 T CB -0.331 68.791 68.868 0.423 0.000 1.133 25 T HN 0.433 nan 8.240 nan 0.000 0.530 26 Y N 2.399 122.487 120.300 -0.353 0.000 2.442 26 Y HA 0.583 4.073 4.550 -1.768 0.000 0.330 26 Y C -0.217 175.379 175.900 -0.506 0.000 1.129 26 Y CA -0.872 56.749 58.100 -0.798 0.000 1.365 26 Y CB 0.756 38.575 38.460 -1.068 0.000 1.233 26 Y HN 0.226 nan 8.280 nan 0.000 0.529 27 S N 5.255 120.314 115.700 -1.068 0.000 2.562 27 S HA 0.162 3.574 4.470 -1.764 0.000 0.274 27 S C -1.397 172.795 174.600 -0.681 0.000 1.160 27 S CA -0.931 56.717 58.200 -0.921 0.000 0.933 27 S CB 0.665 63.539 63.200 -0.543 0.000 1.100 27 S HN 0.838 nan 8.310 nan 0.000 0.468 28 E N 4.680 124.531 120.200 -0.581 0.000 2.614 28 E HA 0.044 3.335 4.350 -1.764 0.000 0.245 28 E C -1.680 174.876 176.600 -0.073 0.000 1.039 28 E CA -1.272 55.009 56.400 -0.200 0.000 0.948 28 E CB 0.575 30.224 29.700 -0.084 0.000 0.937 28 E HN 0.302 nan 8.360 nan 0.000 0.498 29 P HA -0.234 nan 4.420 nan 0.000 0.217 29 P C 0.733 178.052 177.300 0.032 0.000 1.148 29 P CA 1.171 64.293 63.100 0.036 0.000 0.828 29 P CB 0.250 31.991 31.700 0.068 0.000 0.783 30 K N -0.274 120.148 120.400 0.036 0.000 2.026 30 K HA -0.022 3.239 4.320 -1.764 0.000 0.208 30 K C 1.572 178.181 176.600 0.014 0.000 1.048 30 K CA 1.811 58.116 56.287 0.030 0.000 0.929 30 K CB -1.058 31.464 32.500 0.037 0.000 0.713 30 K HN 0.265 nan 8.250 nan 0.000 0.439 31 S N 0.237 115.937 115.700 0.000 0.000 2.526 31 S HA 0.216 3.627 4.470 -1.764 0.000 0.245 31 S C -0.187 174.408 174.600 -0.008 0.000 1.103 31 S CA -0.725 57.471 58.200 -0.007 0.000 1.095 31 S CB 0.190 63.381 63.200 -0.016 0.000 0.826 31 S HN -0.063 nan 8.310 nan 0.000 0.468 32 T N 3.986 118.544 114.554 0.006 0.000 2.847 32 T HA 0.515 3.807 4.350 -1.764 0.000 0.291 32 T C -2.851 171.874 174.700 0.041 0.000 0.998 32 T CA -1.116 61.004 62.100 0.034 0.000 0.967 32 T CB 1.457 70.353 68.868 0.047 0.000 0.954 32 T HN 0.118 nan 8.240 nan 0.000 0.441 33 P HA 0.177 nan 4.420 nan 0.000 0.268 33 P C -0.197 177.110 177.300 0.012 0.000 1.205 33 P CA -0.554 62.558 63.100 0.020 0.000 0.771 33 P CB 0.522 32.228 31.700 0.011 0.000 0.858 34 K N 1.845 122.251 120.400 0.010 0.000 2.401 34 K HA 0.271 3.533 4.320 -1.764 0.000 0.278 34 K C 1.491 178.077 176.600 -0.024 0.000 1.018 34 K CA 0.874 57.166 56.287 0.009 0.000 0.981 34 K CB -0.283 32.233 32.500 0.026 0.000 0.933 34 K HN 0.843 nan 8.250 nan 0.000 0.477 35 G N 1.309 110.075 108.800 -0.056 0.000 2.217 35 G HA2 -0.369 2.533 3.960 -1.764 0.000 0.246 35 G HA3 -0.369 2.533 3.960 -1.764 0.000 0.246 35 G C 1.094 175.890 174.900 -0.175 0.000 0.990 35 G CA 0.684 45.724 45.100 -0.099 0.000 0.627 35 G HN 0.645 nan 8.290 nan 0.000 0.522 36 A N -0.274 122.432 122.820 -0.190 0.000 1.933 36 A HA 0.077 3.339 4.320 -1.764 0.000 0.218 36 A C 2.722 179.860 177.584 -0.744 0.000 1.175 36 A CA 2.618 54.465 52.037 -0.316 0.000 0.628 36 A CB -1.143 17.775 19.000 -0.136 0.000 0.814 36 A HN 1.541 nan 8.150 nan 0.000 0.444 37 C N -0.730 118.118 119.300 -0.753 0.000 2.453 37 C HA 0.116 3.518 4.460 -1.764 0.000 0.277 37 C C 3.155 177.833 174.990 -0.520 0.000 1.262 37 C CA 1.230 59.699 59.018 -0.915 0.000 1.718 37 C CB -1.327 26.212 27.740 -0.336 0.000 2.031 37 C HN 0.681 nan 8.230 nan 0.000 0.480 38 A N -0.015 122.604 122.820 -0.335 0.000 1.883 38 A HA -0.159 3.102 4.320 -1.764 0.000 0.217 38 A C 2.307 179.761 177.584 -0.217 0.000 1.186 38 A CA 2.758 54.659 52.037 -0.227 0.000 0.624 38 A CB -1.440 17.459 19.000 -0.167 0.000 0.822 38 A HN 0.644 nan 8.150 nan 0.000 0.444 39 T N 0.147 114.559 114.554 -0.236 0.000 2.746 39 T HA -0.118 3.174 4.350 -1.764 0.000 0.267 39 T C 2.247 176.822 174.700 -0.209 0.000 1.039 39 T CA 1.750 63.736 62.100 -0.189 0.000 1.142 39 T CB -0.351 68.416 68.868 -0.169 0.000 0.866 39 T HN 0.500 nan 8.240 nan 0.000 0.444 40 S N 0.853 116.357 115.700 -0.326 0.000 2.368 40 S HA -0.064 3.348 4.470 -1.764 0.000 0.225 40 S C 2.324 176.797 174.600 -0.211 0.000 1.030 40 S CA 0.721 58.753 58.200 -0.280 0.000 0.999 40 S CB -0.469 62.464 63.200 -0.445 0.000 0.844 40 S HN 0.274 nan 8.310 nan 0.000 0.459 41 V N 2.015 121.805 119.914 -0.205 0.000 2.427 41 V HA -0.166 2.895 4.120 -1.764 0.000 0.248 41 V C 2.273 178.302 176.094 -0.109 0.000 1.051 41 V CA 1.545 63.767 62.300 -0.129 0.000 1.048 41 V CB -0.513 31.258 31.823 -0.085 0.000 0.666 41 V HN 0.426 nan 8.190 nan 0.000 0.456 42 K N -0.321 120.014 120.400 -0.109 0.000 2.057 42 K HA -0.112 3.150 4.320 -1.764 0.000 0.206 42 K C 2.098 178.654 176.600 -0.073 0.000 1.050 42 K CA 1.322 57.563 56.287 -0.078 0.000 0.935 42 K CB -0.388 32.068 32.500 -0.074 0.000 0.715 42 K HN 0.319 nan 8.250 nan 0.000 0.439 43 V N 1.536 121.395 119.914 -0.091 0.000 2.343 43 V HA -0.268 2.793 4.120 -1.764 0.000 0.247 43 V C 2.373 178.414 176.094 -0.088 0.000 1.051 43 V CA 2.034 64.290 62.300 -0.073 0.000 1.036 43 V CB -0.686 31.094 31.823 -0.071 0.000 0.654 43 V HN 0.360 nan 8.190 nan 0.000 0.451 44 A N -0.012 122.704 122.820 -0.173 0.000 1.883 44 A HA -0.202 3.059 4.320 -1.764 0.000 0.217 44 A C 2.182 179.728 177.584 -0.064 0.000 1.186 44 A CA 2.081 53.934 52.037 -0.306 0.000 0.624 44 A CB -0.567 18.061 19.000 -0.619 0.000 0.822 44 A HN 0.506 nan 8.150 nan 0.000 0.444 45 I N -0.186 120.360 120.570 -0.040 0.000 2.226 45 I HA -0.231 2.881 4.170 -1.764 0.000 0.245 45 I C 1.773 177.888 176.117 -0.004 0.000 1.100 45 I CA 1.423 62.733 61.300 0.015 0.000 1.374 45 I CB -0.469 37.541 38.000 0.016 0.000 1.057 45 I HN 0.257 nan 8.210 nan 0.000 0.413 46 D N 0.411 120.800 120.400 -0.018 0.000 2.144 46 D HA -0.139 3.442 4.640 -1.764 0.000 0.199 46 D C 2.189 178.477 176.300 -0.021 0.000 0.984 46 D CA 1.475 55.468 54.000 -0.012 0.000 0.834 46 D CB -0.290 40.503 40.800 -0.011 0.000 0.955 46 D HN 0.275 nan 8.370 nan 0.000 0.465 47 T N -1.174 113.355 114.554 -0.041 0.000 2.867 47 T HA 0.118 3.409 4.350 -1.764 0.000 0.268 47 T C 1.594 176.091 174.700 -0.338 0.000 1.057 47 T CA 1.513 63.558 62.100 -0.092 0.000 1.136 47 T CB 0.197 69.058 68.868 -0.013 0.000 0.874 47 T HN 0.376 nan 8.240 nan 0.000 0.466 48 G N -0.767 107.798 108.800 -0.392 0.000 2.613 48 G HA2 -0.100 2.802 3.960 -1.764 0.000 0.199 48 G HA3 -0.100 2.802 3.960 -1.764 0.000 0.199 48 G C -0.165 174.520 174.900 -0.358 0.000 0.991 48 G CA -0.804 44.019 45.100 -0.462 0.000 0.756 48 G HN 0.403 nan 8.290 nan 0.000 0.515 49 Y N 1.314 121.309 120.300 -0.508 0.000 2.597 49 Y HA 0.509 3.990 4.550 -1.781 0.000 0.336 49 Y C 1.672 177.640 175.900 0.113 0.000 1.216 49 Y CA 0.276 58.354 58.100 -0.037 0.000 1.463 49 Y CB 0.663 39.116 38.460 -0.012 0.000 1.303 49 Y HN -0.027 nan 8.280 nan 0.000 0.576 50 R N 1.296 122.042 120.500 0.409 0.000 2.566 50 R HA 0.091 3.373 4.340 -1.764 0.000 0.388 50 R C -0.848 175.695 176.300 0.404 0.000 0.989 50 R CA -0.126 56.162 56.100 0.312 0.000 1.164 50 R CB 0.059 30.484 30.300 0.207 0.000 1.459 50 R HN 0.798 nan 8.270 nan 0.000 0.553 51 H N 0.257 119.530 119.070 0.339 0.000 2.689 51 H HA 0.433 4.156 4.556 -1.387 0.000 0.346 51 H C -1.041 174.495 175.328 0.346 0.000 1.037 51 H CA -0.678 55.579 56.048 0.349 0.000 1.234 51 H CB 1.358 31.256 29.762 0.227 0.000 1.572 51 H HN -0.177 nan 8.280 nan 0.000 0.524 52 I N 4.286 125.234 120.570 0.630 0.000 2.498 52 I HA 0.131 3.243 4.170 -1.764 0.000 0.290 52 I C -0.509 175.837 176.117 0.383 0.000 1.032 52 I CA -0.510 61.039 61.300 0.414 0.000 1.073 52 I CB 1.532 39.791 38.000 0.430 0.000 1.251 52 I HN 0.740 nan 8.210 nan 0.000 0.426 53 D N 3.911 124.444 120.400 0.221 0.000 2.256 53 D HA 0.708 4.290 4.640 -1.764 0.000 0.240 53 D C -0.029 176.401 176.300 0.217 0.000 1.062 53 D CA -0.106 53.983 54.000 0.149 0.000 0.832 53 D CB 1.707 42.601 40.800 0.157 0.000 1.135 53 D HN 0.782 nan 8.370 nan 0.000 0.484 54 G N 1.344 110.194 108.800 0.084 0.000 2.827 54 G HA2 0.821 3.723 3.960 -1.764 0.000 0.296 54 G HA3 0.821 3.723 3.960 -1.764 0.000 0.296 54 G C -1.609 173.213 174.900 -0.129 0.000 1.362 54 G CA -0.498 44.747 45.100 0.242 0.000 0.809 54 G HN 0.774 nan 8.290 nan 0.000 0.522 55 A N -1.878 120.715 122.820 -0.379 0.000 2.582 55 A HA 0.542 3.803 4.320 -1.764 0.000 0.297 55 A C -0.156 177.278 177.584 -0.251 0.000 1.059 55 A CA -0.334 51.396 52.037 -0.511 0.000 0.705 55 A CB 0.619 18.890 19.000 -1.215 0.000 1.279 55 A HN 1.403 nan 8.150 nan 0.000 0.404 56 Y N 2.768 123.013 120.300 -0.091 0.000 2.151 56 Y HA -0.226 3.263 4.550 -1.767 0.000 0.284 56 Y C 1.961 177.849 175.900 -0.021 0.000 1.166 56 Y CA 2.783 60.883 58.100 0.000 0.000 1.163 56 Y CB -0.110 38.382 38.460 0.052 0.000 0.974 56 Y HN 0.682 nan 8.280 nan 0.000 0.511 57 I N -2.857 117.643 120.570 -0.117 0.000 3.083 57 I HA -0.207 2.905 4.170 -1.764 0.000 0.273 57 I C 0.942 177.057 176.117 -0.002 0.000 1.297 57 I CA 0.916 62.112 61.300 -0.173 0.000 1.452 57 I CB -0.775 37.031 38.000 -0.323 0.000 1.078 57 I HN 0.057 nan 8.210 nan 0.000 0.484 58 Y N 1.826 122.083 120.300 -0.073 0.000 2.583 58 Y HA 0.086 3.575 4.550 -1.769 0.000 0.293 58 Y C 1.449 177.343 175.900 -0.009 0.000 1.157 58 Y CA -0.364 57.757 58.100 0.035 0.000 1.315 58 Y CB -0.852 37.679 38.460 0.120 0.000 1.021 58 Y HN 0.463 nan 8.280 nan 0.000 0.536 59 Q N -0.288 119.520 119.800 0.013 0.000 2.416 59 Q HA -0.275 3.007 4.340 -1.764 0.000 0.235 59 Q C -0.050 175.989 176.000 0.064 0.000 0.773 59 Q CA 1.002 56.780 55.803 -0.042 0.000 1.286 59 Q CB -1.855 26.889 28.738 0.010 0.000 1.556 59 Q HN 0.657 nan 8.270 nan 0.000 0.650 60 N N -1.286 117.439 118.700 0.043 0.000 2.240 60 N HA 0.119 3.801 4.740 -1.764 0.000 0.240 60 N C 0.585 175.992 175.510 -0.171 0.000 1.277 60 N CA 0.139 53.122 53.050 -0.112 0.000 0.873 60 N CB 0.292 38.769 38.487 -0.018 0.000 1.222 60 N HN 0.234 nan 8.380 nan 0.000 0.507 61 E N 0.710 120.900 120.200 -0.018 0.000 2.204 61 E HA -0.235 3.057 4.350 -1.764 0.000 0.195 61 E C 1.419 177.991 176.600 -0.048 0.000 0.990 61 E CA 1.228 57.636 56.400 0.013 0.000 0.821 61 E CB -0.066 29.709 29.700 0.125 0.000 0.750 61 E HN 0.614 nan 8.360 nan 0.000 0.477 62 H N -0.477 118.587 119.070 -0.010 0.000 2.423 62 H HA -0.004 3.495 4.556 -1.762 0.000 0.297 62 H C 1.424 176.726 175.328 -0.043 0.000 1.075 62 H CA 1.119 57.152 56.048 -0.024 0.000 1.342 62 H CB -0.182 29.575 29.762 -0.009 0.000 1.395 62 H HN 0.277 nan 8.280 nan 0.000 0.530 63 E N 0.842 120.669 120.200 -0.623 0.000 2.107 63 E HA -0.052 3.240 4.350 -1.764 0.000 0.191 63 E C 2.525 178.999 176.600 -0.210 0.000 0.982 63 E CA 0.921 57.097 56.400 -0.374 0.000 0.809 63 E CB 0.251 29.702 29.700 -0.415 0.000 0.756 63 E HN 0.236 nan 8.360 nan 0.000 0.459 64 V N 0.925 120.731 119.914 -0.180 0.000 2.295 64 V HA -0.209 2.853 4.120 -1.764 0.000 0.246 64 V C 2.377 178.373 176.094 -0.165 0.000 1.049 64 V CA 2.065 64.287 62.300 -0.130 0.000 1.024 64 V CB -0.952 30.812 31.823 -0.098 0.000 0.648 64 V HN 0.391 nan 8.190 nan 0.000 0.447 65 G N -0.871 107.819 108.800 -0.184 0.000 2.418 65 G HA2 -0.285 2.617 3.960 -1.764 0.000 0.217 65 G HA3 -0.285 2.617 3.960 -1.764 0.000 0.217 65 G C 1.526 176.363 174.900 -0.106 0.000 1.158 65 G CA 0.906 45.907 45.100 -0.165 0.000 0.771 65 G HN 0.565 nan 8.290 nan 0.000 0.545 66 E N 0.610 120.760 120.200 -0.083 0.000 2.070 66 E HA -0.151 3.140 4.350 -1.764 0.000 0.197 66 E C 2.764 179.323 176.600 -0.067 0.000 1.004 66 E CA 1.236 57.600 56.400 -0.060 0.000 0.805 66 E CB -0.266 29.404 29.700 -0.051 0.000 0.744 66 E HN 0.330 nan 8.360 nan 0.000 0.451 67 A N 1.143 123.913 122.820 -0.084 0.000 1.877 67 A HA -0.147 3.115 4.320 -1.764 0.000 0.216 67 A C 2.229 179.779 177.584 -0.057 0.000 1.186 67 A CA 1.406 53.398 52.037 -0.074 0.000 0.620 67 A CB -0.656 18.291 19.000 -0.089 0.000 0.822 67 A HN 0.338 nan 8.150 nan 0.000 0.443 68 I N -0.871 119.661 120.570 -0.064 0.000 2.163 68 I HA -0.289 2.823 4.170 -1.764 0.000 0.243 68 I C 2.801 178.889 176.117 -0.048 0.000 1.085 68 I CA 1.535 62.806 61.300 -0.049 0.000 1.347 68 I CB -0.365 37.590 38.000 -0.074 0.000 1.044 68 I HN 0.296 nan 8.210 nan 0.000 0.408 69 R N 0.344 120.808 120.500 -0.060 0.000 2.096 69 R HA -0.208 3.074 4.340 -1.764 0.000 0.235 69 R C 2.226 178.506 176.300 -0.034 0.000 1.127 69 R CA 1.476 57.547 56.100 -0.048 0.000 0.968 69 R CB -0.304 29.964 30.300 -0.052 0.000 0.861 69 R HN 0.454 nan 8.270 nan 0.000 0.440 70 E N 0.865 121.044 120.200 -0.035 0.000 2.072 70 E HA -0.173 3.118 4.350 -1.764 0.000 0.191 70 E C 1.488 178.075 176.600 -0.021 0.000 0.985 70 E CA 1.003 57.386 56.400 -0.027 0.000 0.801 70 E CB 0.265 29.946 29.700 -0.032 0.000 0.750 70 E HN 0.018 nan 8.360 nan 0.000 0.452 71 K N 0.411 120.799 120.400 -0.020 0.000 2.148 71 K HA -0.069 3.192 4.320 -1.764 0.000 0.204 71 K C 2.103 178.700 176.600 -0.004 0.000 1.050 71 K CA 0.761 57.042 56.287 -0.010 0.000 0.942 71 K CB -0.149 32.348 32.500 -0.006 0.000 0.724 71 K HN 0.348 nan 8.250 nan 0.000 0.446 72 I N 0.623 121.188 120.570 -0.008 0.000 2.286 72 I HA -0.187 2.924 4.170 -1.764 0.000 0.245 72 I C 2.349 178.463 176.117 -0.004 0.000 1.104 72 I CA 0.831 62.130 61.300 -0.003 0.000 1.397 72 I CB -0.337 37.657 38.000 -0.009 0.000 1.072 72 I HN -0.006 nan 8.210 nan 0.000 0.417 73 A N 1.403 124.218 122.820 -0.009 0.000 1.940 73 A HA -0.236 3.025 4.320 -1.764 0.000 0.219 73 A C 2.132 179.713 177.584 -0.005 0.000 1.176 73 A CA 1.986 54.018 52.037 -0.008 0.000 0.631 73 A CB -0.697 18.296 19.000 -0.012 0.000 0.814 73 A HN 0.663 nan 8.150 nan 0.000 0.446 74 E N -1.719 118.478 120.200 -0.005 0.000 2.481 74 E HA 0.315 3.607 4.350 -1.764 0.000 0.195 74 E C 1.039 177.639 176.600 0.001 0.000 1.047 74 E CA 0.524 56.923 56.400 -0.003 0.000 0.867 74 E CB -0.347 29.350 29.700 -0.004 0.000 0.858 74 E HN 0.833 nan 8.360 nan 0.000 0.513 75 G N 1.952 110.754 108.800 0.003 0.000 2.141 75 G HA2 -0.353 2.548 3.960 -1.764 0.000 0.242 75 G HA3 -0.353 2.548 3.960 -1.764 0.000 0.242 75 G C 0.889 175.795 174.900 0.010 0.000 0.982 75 G CA 0.460 45.564 45.100 0.007 0.000 0.662 75 G HN 0.274 nan 8.290 nan 0.000 0.527 76 K N 0.147 120.552 120.400 0.009 0.000 2.097 76 K HA 0.292 3.554 4.320 -1.764 0.000 0.205 76 K C 1.250 177.862 176.600 0.020 0.000 1.050 76 K CA 2.089 58.384 56.287 0.013 0.000 0.938 76 K CB 0.004 32.510 32.500 0.010 0.000 0.718 76 K HN 1.352 nan 8.250 nan 0.000 0.442 77 V N -2.971 116.956 119.914 0.021 0.000 3.216 77 V HA 0.548 3.610 4.120 -1.764 0.000 0.302 77 V C -0.961 175.149 176.094 0.027 0.000 1.286 77 V CA -1.372 60.945 62.300 0.029 0.000 1.048 77 V CB 1.877 33.725 31.823 0.041 0.000 1.081 77 V HN -0.039 nan 8.190 nan 0.000 0.442 78 R N 0.080 120.601 120.500 0.034 0.000 2.674 78 R HA 0.558 3.839 4.340 -1.764 0.000 0.266 78 R C 1.001 177.327 176.300 0.045 0.000 1.016 78 R CA -0.910 55.211 56.100 0.034 0.000 1.062 78 R CB 1.299 31.620 30.300 0.036 0.000 1.142 78 R HN 0.855 nan 8.270 nan 0.000 0.517 79 R N 1.592 122.119 120.500 0.045 0.000 2.103 79 R HA -0.196 3.086 4.340 -1.764 0.000 0.242 79 R C 0.997 177.355 176.300 0.097 0.000 1.142 79 R CA 2.080 58.209 56.100 0.048 0.000 0.960 79 R CB -0.199 30.135 30.300 0.058 0.000 0.858 79 R HN 0.636 nan 8.270 nan 0.000 0.439 80 E N 0.309 120.580 120.200 0.117 0.000 2.333 80 E HA -0.119 3.173 4.350 -1.764 0.000 0.198 80 E C 1.082 177.751 176.600 0.115 0.000 1.007 80 E CA 1.328 57.808 56.400 0.133 0.000 0.845 80 E CB -0.092 29.663 29.700 0.091 0.000 0.766 80 E HN 0.457 nan 8.360 nan 0.000 0.507 81 D N -0.125 120.331 120.400 0.093 0.000 2.323 81 D HA -0.000 3.581 4.640 -1.764 0.000 0.209 81 D C 0.274 176.650 176.300 0.126 0.000 0.973 81 D CA 0.387 54.441 54.000 0.089 0.000 0.874 81 D CB 0.433 41.272 40.800 0.064 0.000 0.930 81 D HN 0.134 nan 8.370 nan 0.000 0.521 82 I N 0.856 121.507 120.570 0.134 0.000 2.392 82 I HA 0.223 3.334 4.170 -1.764 0.000 0.295 82 I C -0.431 175.822 176.117 0.227 0.000 0.985 82 I CA -0.797 60.608 61.300 0.175 0.000 1.221 82 I CB 1.109 39.179 38.000 0.116 0.000 1.366 82 I HN -0.229 nan 8.210 nan 0.000 0.467 83 F N 8.017 128.043 119.950 0.127 0.000 2.403 83 F HA 0.381 4.750 4.527 -0.264 0.000 0.355 83 F C -1.053 174.845 175.800 0.163 0.000 1.119 83 F CA -0.724 57.326 58.000 0.083 0.000 1.007 83 F CB 0.825 39.798 39.000 -0.044 0.000 1.194 83 F HN 0.343 nan 8.300 nan 0.000 0.443 84 Y N 6.508 126.747 120.300 -0.103 0.000 2.352 84 Y HA 0.532 4.028 4.550 -1.757 0.000 0.339 84 Y C -1.073 174.794 175.900 -0.054 0.000 0.992 84 Y CA -1.338 56.782 58.100 0.034 0.000 1.100 84 Y CB 1.166 39.608 38.460 -0.029 0.000 1.192 84 Y HN 0.755 nan 8.280 nan 0.000 0.458 85 C N 6.173 125.029 119.300 -0.740 0.000 2.322 85 C HA 0.933 4.334 4.460 -1.764 0.000 0.324 85 C C 0.402 174.925 174.990 -0.779 0.000 1.284 85 C CA 0.109 58.846 59.018 -0.469 0.000 1.606 85 C CB -0.777 26.980 27.740 0.030 0.000 2.251 85 C HN 1.094 nan 8.230 nan 0.000 0.502 86 G N 4.347 113.009 108.800 -0.230 0.000 2.568 86 G HA2 0.739 3.641 3.960 -1.764 0.000 0.313 86 G HA3 0.739 3.641 3.960 -1.764 0.000 0.313 86 G C -1.640 173.308 174.900 0.080 0.000 1.227 86 G CA -0.546 44.616 45.100 0.104 0.000 0.979 86 G HN 0.817 nan 8.290 nan 0.000 0.486 87 K N -0.390 120.026 120.400 0.026 0.000 2.469 87 K HA 0.418 3.680 4.320 -1.764 0.000 0.254 87 K C -1.702 174.787 176.600 -0.186 0.000 0.939 87 K CA -0.892 55.269 56.287 -0.210 0.000 0.812 87 K CB 2.946 35.389 32.500 -0.096 0.000 1.301 87 K HN 0.292 nan 8.250 nan 0.000 0.433 88 L N 3.213 124.223 121.223 -0.356 0.000 2.259 88 L HA 0.303 3.584 4.340 -1.764 0.000 0.288 88 L C -0.421 176.538 176.870 0.147 0.000 1.051 88 L CA -0.214 54.576 54.840 -0.084 0.000 0.824 88 L CB 0.347 42.290 42.059 -0.194 0.000 1.206 88 L HN 0.643 nan 8.230 nan 0.000 0.429 89 W N 4.955 126.243 121.300 -0.020 0.000 2.093 89 W HA 0.207 3.806 4.660 -1.768 0.000 0.352 89 W C 0.973 177.303 176.519 -0.315 0.000 1.294 89 W CA -0.177 57.106 57.345 -0.103 0.000 1.290 89 W CB 1.278 30.695 29.460 -0.073 0.000 1.149 89 W HN 0.788 nan 8.180 nan 0.000 0.606 90 A N 1.546 123.198 122.820 -1.946 0.000 2.032 90 A HA -0.272 2.990 4.320 -1.764 0.000 0.221 90 A C 1.762 178.553 177.584 -1.322 0.000 1.165 90 A CA 2.522 53.259 52.037 -2.166 0.000 0.645 90 A CB -1.260 16.053 19.000 -2.811 0.000 0.807 90 A HN 0.691 nan 8.150 nan 0.000 0.453 91 T N -3.370 110.758 114.554 -0.711 0.000 3.129 91 T HA 0.107 3.399 4.350 -1.764 0.000 0.251 91 T C 0.604 175.241 174.700 -0.104 0.000 1.117 91 T CA 0.584 62.587 62.100 -0.162 0.000 1.034 91 T CB -0.356 68.624 68.868 0.188 0.000 0.968 91 T HN 0.521 nan 8.240 nan 0.000 0.526 92 N N 0.583 119.193 118.700 -0.150 0.000 2.433 92 N HA 0.156 3.838 4.740 -1.764 0.000 0.270 92 N C 0.011 175.583 175.510 0.104 0.000 1.354 92 N CA -0.171 52.885 53.050 0.010 0.000 0.889 92 N CB 0.386 38.927 38.487 0.090 0.000 1.285 92 N HN 0.566 nan 8.380 nan 0.000 0.503 93 H N -0.384 118.604 119.070 -0.136 0.000 2.551 93 H HA 0.128 3.626 4.556 -1.765 0.000 0.266 93 H C 0.588 175.858 175.328 -0.097 0.000 0.964 93 H CA -0.136 55.839 56.048 -0.121 0.000 1.180 93 H CB 0.924 30.588 29.762 -0.163 0.000 1.408 93 H HN -0.058 nan 8.280 nan 0.000 0.563 94 V N 3.332 123.240 119.914 -0.010 0.000 2.557 94 V HA -0.089 2.973 4.120 -1.764 0.000 0.301 94 V C -1.248 174.859 176.094 0.021 0.000 1.026 94 V CA -0.563 61.726 62.300 -0.019 0.000 1.137 94 V CB 1.100 32.903 31.823 -0.034 0.000 0.917 94 V HN 0.180 nan 8.190 nan 0.000 0.484 95 P HA -0.206 nan 4.420 nan 0.000 0.217 95 P C 1.321 178.632 177.300 0.019 0.000 1.162 95 P CA 1.316 64.432 63.100 0.026 0.000 0.901 95 P CB 0.214 31.933 31.700 0.031 0.000 0.793 96 E N -1.761 118.451 120.200 0.020 0.000 2.401 96 E HA -0.098 3.194 4.350 -1.764 0.000 0.199 96 E C 1.795 178.402 176.600 0.012 0.000 1.023 96 E CA 1.031 57.440 56.400 0.015 0.000 0.859 96 E CB -0.786 28.925 29.700 0.018 0.000 0.780 96 E HN 0.370 nan 8.360 nan 0.000 0.523 97 M N -0.878 118.732 119.600 0.017 0.000 2.510 97 M HA 0.011 3.432 4.480 -1.764 0.000 0.256 97 M C 1.683 178.001 176.300 0.030 0.000 1.132 97 M CA 0.182 55.493 55.300 0.019 0.000 1.105 97 M CB 0.421 33.033 32.600 0.021 0.000 1.375 97 M HN -0.013 nan 8.290 nan 0.000 0.477 98 V N 0.849 120.785 119.914 0.036 0.000 2.233 98 V HA -0.307 2.755 4.120 -1.764 0.000 0.247 98 V C 2.401 178.520 176.094 0.042 0.000 1.050 98 V CA 2.220 64.557 62.300 0.062 0.000 1.010 98 V CB -0.767 31.081 31.823 0.041 0.000 0.637 98 V HN 0.488 nan 8.190 nan 0.000 0.444 99 R N 0.417 120.916 120.500 -0.003 0.000 2.073 99 R HA -0.137 3.144 4.340 -1.764 0.000 0.234 99 R C -0.052 176.217 176.300 -0.052 0.000 1.134 99 R CA 1.884 57.960 56.100 -0.040 0.000 0.952 99 R CB -1.292 28.982 30.300 -0.043 0.000 0.850 99 R HN 0.421 nan 8.270 nan 0.000 0.433 100 P HA -0.076 nan 4.420 nan 0.000 0.218 100 P C 0.729 177.992 177.300 -0.062 0.000 1.148 100 P CA 1.578 64.651 63.100 -0.045 0.000 0.822 100 P CB 0.036 31.719 31.700 -0.028 0.000 0.784 101 T N -0.296 114.239 114.554 -0.032 0.000 2.777 101 T HA -0.113 3.179 4.350 -1.764 0.000 0.266 101 T C 1.635 176.299 174.700 -0.060 0.000 1.040 101 T CA 0.868 62.951 62.100 -0.028 0.000 1.141 101 T CB -0.839 68.073 68.868 0.074 0.000 0.868 101 T HN 0.014 nan 8.240 nan 0.000 0.444 102 L N 1.579 122.737 121.223 -0.109 0.000 2.056 102 L HA 0.011 3.293 4.340 -1.764 0.000 0.207 102 L C 2.213 178.933 176.870 -0.249 0.000 1.078 102 L CA 1.761 56.381 54.840 -0.367 0.000 0.749 102 L CB -0.690 41.028 42.059 -0.570 0.000 0.901 102 L HN 0.233 nan 8.230 nan 0.000 0.433 103 E N -0.519 119.581 120.200 -0.167 0.000 2.110 103 E HA -0.265 3.027 4.350 -1.764 0.000 0.193 103 E C 2.218 178.748 176.600 -0.116 0.000 0.988 103 E CA 1.077 57.402 56.400 -0.126 0.000 0.804 103 E CB -0.301 29.345 29.700 -0.092 0.000 0.745 103 E HN 0.468 nan 8.360 nan 0.000 0.458 104 R N 0.887 121.305 120.500 -0.136 0.000 2.073 104 R HA -0.133 3.149 4.340 -1.764 0.000 0.234 104 R C 2.009 178.231 176.300 -0.131 0.000 1.134 104 R CA 1.844 57.848 56.100 -0.160 0.000 0.952 104 R CB -0.545 29.589 30.300 -0.277 0.000 0.850 104 R HN 0.047 nan 8.270 nan 0.000 0.433 105 T N 1.929 116.408 114.554 -0.124 0.000 2.788 105 T HA -0.055 3.237 4.350 -1.764 0.000 0.268 105 T C 1.873 176.546 174.700 -0.044 0.000 1.044 105 T CA 1.412 63.501 62.100 -0.018 0.000 1.139 105 T CB -0.102 68.793 68.868 0.044 0.000 0.867 105 T HN 0.200 nan 8.240 nan 0.000 0.454 106 L N 0.249 121.415 121.223 -0.094 0.000 2.083 106 L HA -0.076 3.205 4.340 -1.764 0.000 0.209 106 L C 2.826 179.652 176.870 -0.073 0.000 1.083 106 L CA 1.388 56.170 54.840 -0.097 0.000 0.752 106 L CB -0.445 41.552 42.059 -0.103 0.000 0.899 106 L HN 0.168 nan 8.230 nan 0.000 0.433 107 R N -0.756 119.709 120.500 -0.058 0.000 2.090 107 R HA -0.084 3.198 4.340 -1.764 0.000 0.228 107 R C 2.240 178.532 176.300 -0.013 0.000 1.110 107 R CA 0.882 56.959 56.100 -0.038 0.000 0.973 107 R CB -0.303 29.976 30.300 -0.036 0.000 0.869 107 R HN 0.169 nan 8.270 nan 0.000 0.440 108 V N 1.300 121.222 119.914 0.013 0.000 2.358 108 V HA -0.185 2.877 4.120 -1.764 0.000 0.246 108 V C 2.136 178.246 176.094 0.026 0.000 1.047 108 V CA 1.551 63.894 62.300 0.070 0.000 1.035 108 V CB -0.280 31.654 31.823 0.186 0.000 0.658 108 V HN 0.269 nan 8.190 nan 0.000 0.452 109 L N -1.069 120.129 121.223 -0.042 0.000 2.240 109 L HA -0.020 3.262 4.340 -1.764 0.000 0.211 109 L C 1.180 177.989 176.870 -0.102 0.000 1.106 109 L CA 0.680 55.447 54.840 -0.123 0.000 0.793 109 L CB -0.383 41.535 42.059 -0.234 0.000 0.927 109 L HN 0.398 nan 8.230 nan 0.000 0.446 110 Q N 0.172 119.928 119.800 -0.074 0.000 2.478 110 Q HA -0.164 3.118 4.340 -1.764 0.000 0.286 110 Q C -0.829 175.120 176.000 -0.085 0.000 1.299 110 Q CA 0.316 56.082 55.803 -0.063 0.000 0.826 110 Q CB -1.603 27.108 28.738 -0.045 0.000 1.199 110 Q HN 0.418 nan 8.270 nan 0.000 0.451 111 L N -0.924 120.231 121.223 -0.112 0.000 2.333 111 L HA 0.389 3.670 4.340 -1.764 0.000 0.263 111 L C 0.914 177.719 176.870 -0.109 0.000 1.014 111 L CA -0.977 53.776 54.840 -0.144 0.000 0.820 111 L CB 1.289 43.205 42.059 -0.238 0.000 1.352 111 L HN -0.003 nan 8.230 nan 0.000 0.421 112 D N 0.046 120.403 120.400 -0.071 0.000 2.289 112 D HA 0.014 3.596 4.640 -1.764 0.000 0.207 112 D C -0.559 175.806 176.300 0.109 0.000 0.966 112 D CA 1.292 55.313 54.000 0.036 0.000 0.868 112 D CB 0.394 41.267 40.800 0.123 0.000 0.943 112 D HN 0.419 nan 8.370 nan 0.000 0.514 113 Y N -1.555 118.701 120.300 -0.075 0.000 2.677 113 Y HA 0.454 3.936 4.550 -1.779 0.000 0.334 113 Y C -1.118 174.738 175.900 -0.074 0.000 1.196 113 Y CA -1.728 56.317 58.100 -0.090 0.000 1.059 113 Y CB 0.817 39.224 38.460 -0.089 0.000 1.315 113 Y HN -0.239 nan 8.280 nan 0.000 0.455 114 V N -1.387 118.509 119.914 -0.029 0.000 2.815 114 V HA 0.541 3.603 4.120 -1.764 0.000 0.314 114 V C -0.459 175.640 176.094 0.009 0.000 1.064 114 V CA -0.476 61.791 62.300 -0.056 0.000 0.952 114 V CB 1.914 33.772 31.823 0.057 0.000 1.020 114 V HN 0.931 nan 8.190 nan 0.000 0.439 115 D N 1.528 121.810 120.400 -0.196 0.000 2.194 115 D HA 0.183 3.765 4.640 -1.764 0.000 0.204 115 D C 0.066 176.095 176.300 -0.453 0.000 0.964 115 D CA 1.235 54.984 54.000 -0.418 0.000 0.846 115 D CB 0.224 40.376 40.800 -1.081 0.000 0.962 115 D HN 0.452 nan 8.370 nan 0.000 0.490 116 L N -0.300 120.705 121.223 -0.363 0.000 2.493 116 L HA 0.423 3.704 4.340 -1.764 0.000 0.265 116 L C -2.182 174.722 176.870 0.056 0.000 0.954 116 L CA -1.098 53.681 54.840 -0.103 0.000 0.844 116 L CB 1.698 43.767 42.059 0.017 0.000 1.302 116 L HN -0.160 nan 8.230 nan 0.000 0.405 117 Y N 5.857 126.114 120.300 -0.071 0.000 2.361 117 Y HA 0.765 4.252 4.550 -1.773 0.000 0.337 117 Y C -0.700 175.182 175.900 -0.031 0.000 0.965 117 Y CA -1.238 56.830 58.100 -0.055 0.000 1.091 117 Y CB 1.487 39.906 38.460 -0.069 0.000 1.182 117 Y HN 0.617 nan 8.280 nan 0.000 0.450 118 I N 3.705 124.085 120.570 -0.317 0.000 2.828 118 I HA 0.581 3.693 4.170 -1.764 0.000 0.302 118 I C -1.090 174.841 176.117 -0.310 0.000 1.101 118 I CA -1.222 59.946 61.300 -0.221 0.000 1.031 118 I CB 2.514 40.469 38.000 -0.074 0.000 1.231 118 I HN 0.475 nan 8.210 nan 0.000 0.427 119 I N 3.394 123.855 120.570 -0.182 0.000 2.505 119 I HA 0.038 3.150 4.170 -1.764 0.000 0.287 119 I C 1.352 177.468 176.117 -0.002 0.000 1.104 119 I CA 0.360 61.591 61.300 -0.115 0.000 1.387 119 I CB 0.863 38.831 38.000 -0.054 0.000 1.404 119 I HN 0.848 nan 8.210 nan 0.000 0.528 120 E N 5.452 125.681 120.200 0.048 0.000 2.085 120 E HA -0.152 3.140 4.350 -1.764 0.000 0.194 120 E C 0.134 176.825 176.600 0.152 0.000 0.994 120 E CA 1.093 57.571 56.400 0.130 0.000 0.801 120 E CB 0.401 30.269 29.700 0.281 0.000 0.743 120 E HN 0.568 nan 8.360 nan 0.000 0.453 121 V N -4.418 115.532 119.914 0.061 0.000 3.087 121 V HA 0.326 3.387 4.120 -1.764 0.000 0.306 121 V C -2.402 173.681 176.094 -0.019 0.000 1.187 121 V CA -1.466 60.818 62.300 -0.027 0.000 0.999 121 V CB 1.860 33.470 31.823 -0.354 0.000 1.049 121 V HN -0.131 nan 8.190 nan 0.000 0.431 122 P HA 0.080 nan 4.420 nan 0.000 0.236 122 P C 0.465 177.542 177.300 -0.372 0.000 1.177 122 P CA 0.561 63.394 63.100 -0.445 0.000 0.773 122 P CB 0.267 31.370 31.700 -0.995 0.000 0.878 123 M N 0.362 119.624 119.600 -0.562 0.000 2.211 123 M HA 0.434 3.856 4.480 -1.764 0.000 0.356 123 M C 0.308 176.136 176.300 -0.786 0.000 1.216 123 M CA -0.553 54.187 55.300 -0.933 0.000 1.134 123 M CB 1.358 33.060 32.600 -1.496 0.000 1.564 123 M HN -0.155 nan 8.290 nan 0.000 0.463 124 A N 4.355 126.981 122.820 -0.323 0.000 2.292 124 A HA 0.794 4.055 4.320 -1.764 0.000 0.319 124 A C -1.001 176.686 177.584 0.171 0.000 1.206 124 A CA -0.553 51.362 52.037 -0.204 0.000 0.835 124 A CB 0.475 19.539 19.000 0.106 0.000 1.164 124 A HN 0.845 nan 8.150 nan 0.000 0.505 125 F N 0.809 120.608 119.950 -0.250 0.000 2.541 125 F HA 0.409 3.880 4.527 -1.761 0.000 0.331 125 F C 0.852 176.694 175.800 0.071 0.000 1.057 125 F CA -1.212 56.795 58.000 0.012 0.000 0.975 125 F CB 1.591 40.579 39.000 -0.020 0.000 1.246 125 F HN 0.543 nan 8.300 nan 0.000 0.484 126 K N 2.820 123.449 120.400 0.382 0.000 2.436 126 K HA 0.134 3.396 4.320 -1.764 0.000 0.282 126 K C -2.541 174.179 176.600 0.199 0.000 1.044 126 K CA -1.265 55.191 56.287 0.282 0.000 1.028 126 K CB 0.425 33.060 32.500 0.224 0.000 0.919 126 K HN 0.087 nan 8.250 nan 0.000 0.474 127 P HA 0.109 nan 4.420 nan 0.000 0.268 127 P C -0.284 177.084 177.300 0.113 0.000 1.205 127 P CA -0.007 63.146 63.100 0.088 0.000 0.771 127 P CB 1.200 32.926 31.700 0.042 0.000 0.858 128 G N 1.645 110.513 108.800 0.113 0.000 2.336 128 G HA2 0.086 2.988 3.960 -1.764 0.000 0.286 128 G HA3 0.086 2.988 3.960 -1.764 0.000 0.286 128 G C -1.255 173.712 174.900 0.112 0.000 1.269 128 G CA -0.572 44.592 45.100 0.106 0.000 0.873 128 G HN 0.304 nan 8.290 nan 0.000 0.494 129 D N 0.384 120.844 120.400 0.100 0.000 2.460 129 D HA 0.443 4.024 4.640 -1.764 0.000 0.229 129 D C -0.002 176.361 176.300 0.105 0.000 1.170 129 D CA 0.288 54.347 54.000 0.098 0.000 0.827 129 D CB 1.056 41.901 40.800 0.076 0.000 0.973 129 D HN 0.353 nan 8.370 nan 0.000 0.496 130 E N 0.521 120.801 120.200 0.133 0.000 2.278 130 E HA 0.197 3.489 4.350 -1.764 0.000 0.272 130 E C 0.623 177.349 176.600 0.211 0.000 0.890 130 E CA -0.612 55.872 56.400 0.139 0.000 0.770 130 E CB 0.968 30.751 29.700 0.137 0.000 1.212 130 E HN 0.106 nan 8.360 nan 0.000 0.415 131 I N 0.954 121.593 120.570 0.116 0.000 2.676 131 I HA 0.073 3.185 4.170 -1.764 0.000 0.259 131 I C 0.044 176.501 176.117 0.567 0.000 1.194 131 I CA 0.752 62.160 61.300 0.180 0.000 1.473 131 I CB -0.038 37.670 38.000 -0.487 0.000 1.096 131 I HN 0.357 nan 8.210 nan 0.000 0.443 132 Y N 2.591 123.237 120.300 0.576 0.000 2.836 132 Y HA 0.491 3.982 4.550 -1.765 0.000 0.359 132 Y C -2.387 173.667 175.900 0.258 0.000 1.060 132 Y CA -2.763 55.737 58.100 0.668 0.000 1.161 132 Y CB 0.335 39.167 38.460 0.620 0.000 1.225 132 Y HN -0.062 nan 8.280 nan 0.000 0.621 133 P HA 0.070 nan 4.420 nan 0.000 0.261 133 P C -0.480 176.791 177.300 -0.049 0.000 1.203 133 P CA 0.603 63.798 63.100 0.158 0.000 0.767 133 P CB 0.468 32.292 31.700 0.207 0.000 0.785 134 R N 2.015 122.431 120.500 -0.140 0.000 2.668 134 R HA 0.317 3.599 4.340 -1.764 0.000 0.272 134 R C -0.443 175.757 176.300 -0.167 0.000 1.019 134 R CA -0.906 55.024 56.100 -0.284 0.000 0.894 134 R CB 1.736 31.708 30.300 -0.547 0.000 1.228 134 R HN 0.398 nan 8.270 nan 0.000 0.460 135 D N 0.110 120.415 120.400 -0.159 0.000 2.511 135 D HA -0.023 3.559 4.640 -1.764 0.000 0.276 135 D C 0.737 176.976 176.300 -0.103 0.000 1.220 135 D CA -0.572 53.367 54.000 -0.101 0.000 1.077 135 D CB 0.366 41.118 40.800 -0.080 0.000 1.126 135 D HN 0.661 nan 8.370 nan 0.000 0.583 136 E N -0.763 119.395 120.200 -0.071 0.000 2.333 136 E HA -0.205 3.087 4.350 -1.764 0.000 0.198 136 E C 0.559 177.116 176.600 -0.070 0.000 1.007 136 E CA 0.811 57.173 56.400 -0.062 0.000 0.845 136 E CB -0.438 29.237 29.700 -0.042 0.000 0.766 136 E HN 0.280 nan 8.360 nan 0.000 0.507 137 N N 0.350 119.002 118.700 -0.079 0.000 2.336 137 N HA 0.047 3.729 4.740 -1.764 0.000 0.189 137 N C 1.111 176.557 175.510 -0.107 0.000 1.113 137 N CA 0.819 53.823 53.050 -0.076 0.000 0.858 137 N CB 1.143 39.594 38.487 -0.061 0.000 0.970 137 N HN 0.453 nan 8.380 nan 0.000 0.471 138 G N 1.130 109.835 108.800 -0.159 0.000 2.212 138 G HA2 -0.310 2.592 3.960 -1.764 0.000 0.266 138 G HA3 -0.310 2.592 3.960 -1.764 0.000 0.266 138 G C 0.316 175.020 174.900 -0.326 0.000 0.978 138 G CA 0.149 45.098 45.100 -0.252 0.000 0.632 138 G HN 0.273 nan 8.290 nan 0.000 0.537 139 K N 0.696 120.974 120.400 -0.203 0.000 2.419 139 K HA 0.093 3.355 4.320 -1.764 0.000 0.282 139 K C 0.113 176.567 176.600 -0.243 0.000 1.056 139 K CA -0.506 55.687 56.287 -0.156 0.000 1.035 139 K CB -0.149 32.289 32.500 -0.103 0.000 0.921 139 K HN 0.270 nan 8.250 nan 0.000 0.472 140 W N 5.402 126.528 121.300 -0.289 0.000 2.322 140 W HA 0.058 3.660 4.660 -1.763 0.000 0.328 140 W C 0.506 176.671 176.519 -0.590 0.000 1.395 140 W CA -0.249 56.835 57.345 -0.436 0.000 1.267 140 W CB 0.130 29.261 29.460 -0.549 0.000 1.259 140 W HN 0.324 nan 8.180 nan 0.000 0.560 141 L N 6.143 127.287 121.223 -0.133 0.000 2.385 141 L HA 0.192 3.473 4.340 -1.764 0.000 0.285 141 L C -0.102 176.836 176.870 0.113 0.000 1.125 141 L CA -0.345 54.468 54.840 -0.045 0.000 0.890 141 L CB -0.764 41.309 42.059 0.024 0.000 1.251 141 L HN 0.401 nan 8.230 nan 0.000 0.445 142 Y N 1.823 122.176 120.300 0.088 0.000 2.301 142 Y HA 0.272 3.764 4.550 -1.763 0.000 0.325 142 Y C 0.596 176.587 175.900 0.152 0.000 1.203 142 Y CA -0.843 57.337 58.100 0.134 0.000 1.255 142 Y CB 1.282 39.753 38.460 0.017 0.000 1.232 142 Y HN 0.446 nan 8.280 nan 0.000 0.501 143 H N 3.529 122.785 119.070 0.309 0.000 2.569 143 H HA 0.209 3.707 4.556 -1.763 0.000 0.357 143 H C -0.963 174.440 175.328 0.125 0.000 1.153 143 H CA -1.146 55.008 56.048 0.178 0.000 1.193 143 H CB 1.837 31.697 29.762 0.164 0.000 1.602 143 H HN 0.645 nan 8.280 nan 0.000 0.523 144 K N 2.910 123.306 120.400 -0.007 0.000 2.436 144 K HA 0.076 3.338 4.320 -1.764 0.000 0.282 144 K C -0.482 176.297 176.600 0.298 0.000 1.044 144 K CA 0.045 56.382 56.287 0.084 0.000 1.028 144 K CB 0.311 32.783 32.500 -0.047 0.000 0.919 144 K HN 0.425 nan 8.250 nan 0.000 0.474 145 S N 3.595 119.410 115.700 0.192 0.000 2.584 145 S HA 0.122 3.533 4.470 -1.764 0.000 0.273 145 S C -0.063 174.597 174.600 0.101 0.000 1.311 145 S CA -0.671 57.629 58.200 0.167 0.000 1.034 145 S CB 0.687 63.967 63.200 0.133 0.000 0.939 145 S HN 0.797 nan 8.310 nan 0.000 0.513 146 N N 2.220 120.971 118.700 0.085 0.000 2.716 146 N HA 0.210 3.892 4.740 -1.764 0.000 0.245 146 N C 0.610 176.152 175.510 0.053 0.000 1.495 146 N CA -0.036 53.051 53.050 0.062 0.000 0.759 146 N CB 0.022 38.556 38.487 0.079 0.000 1.261 146 N HN 0.469 nan 8.380 nan 0.000 0.515 147 L N -0.074 121.168 121.223 0.032 0.000 2.021 147 L HA -0.310 2.972 4.340 -1.764 0.000 0.215 147 L C 2.145 179.093 176.870 0.130 0.000 1.074 147 L CA 1.503 56.379 54.840 0.060 0.000 0.760 147 L CB -0.604 41.472 42.059 0.028 0.000 0.889 147 L HN 0.607 nan 8.230 nan 0.000 0.433 148 C N -0.460 118.901 119.300 0.101 0.000 2.429 148 C HA -0.144 3.258 4.460 -1.764 0.000 0.277 148 C C 3.154 178.243 174.990 0.166 0.000 1.262 148 C CA 0.689 59.790 59.018 0.139 0.000 1.733 148 C CB -1.091 26.697 27.740 0.079 0.000 2.010 148 C HN 0.637 nan 8.230 nan 0.000 0.483 149 A N 0.016 122.901 122.820 0.110 0.000 1.898 149 A HA -0.153 3.109 4.320 -1.764 0.000 0.216 149 A C 2.193 179.829 177.584 0.086 0.000 1.181 149 A CA 2.401 54.492 52.037 0.089 0.000 0.620 149 A CB -1.030 18.011 19.000 0.069 0.000 0.819 149 A HN 0.557 nan 8.150 nan 0.000 0.442 150 T N -1.408 113.197 114.554 0.085 0.000 2.777 150 T HA -0.169 3.123 4.350 -1.764 0.000 0.266 150 T C 1.617 176.364 174.700 0.078 0.000 1.040 150 T CA 1.056 63.184 62.100 0.046 0.000 1.141 150 T CB -0.321 68.527 68.868 -0.034 0.000 0.868 150 T HN 0.683 nan 8.240 nan 0.000 0.444 151 W N 2.147 123.435 121.300 -0.020 0.000 2.358 151 W HA -0.127 3.469 4.660 -1.773 0.000 0.303 151 W C 1.851 178.382 176.519 0.020 0.000 1.208 151 W CA 1.246 58.588 57.345 -0.005 0.000 1.274 151 W CB -0.128 29.337 29.460 0.008 0.000 1.138 151 W HN 0.427 nan 8.180 nan 0.000 0.515 152 E N 0.275 120.530 120.200 0.092 0.000 2.118 152 E HA -0.204 3.087 4.350 -1.764 0.000 0.195 152 E C 2.354 178.913 176.600 -0.069 0.000 0.992 152 E CA 1.475 57.883 56.400 0.013 0.000 0.804 152 E CB -0.444 29.294 29.700 0.063 0.000 0.741 152 E HN 0.225 nan 8.360 nan 0.000 0.458 153 A N 1.004 123.791 122.820 -0.056 0.000 1.930 153 A HA -0.159 3.103 4.320 -1.764 0.000 0.217 153 A C 2.134 179.645 177.584 -0.121 0.000 1.175 153 A CA 1.087 53.088 52.037 -0.060 0.000 0.627 153 A CB -0.238 18.747 19.000 -0.024 0.000 0.815 153 A HN 0.115 nan 8.150 nan 0.000 0.443 154 M N -0.374 119.089 119.600 -0.228 0.000 2.132 154 M HA -0.125 3.297 4.480 -1.764 0.000 0.263 154 M C 1.895 177.973 176.300 -0.370 0.000 1.065 154 M CA 1.405 56.508 55.300 -0.328 0.000 1.122 154 M CB -1.341 30.890 32.600 -0.615 0.000 1.365 154 M HN 0.534 nan 8.290 nan 0.000 0.411 155 E N 0.506 120.457 120.200 -0.416 0.000 2.118 155 E HA -0.154 3.137 4.350 -1.764 0.000 0.195 155 E C 2.044 178.611 176.600 -0.056 0.000 0.992 155 E CA 1.342 57.643 56.400 -0.166 0.000 0.804 155 E CB -0.169 29.513 29.700 -0.030 0.000 0.741 155 E HN 0.508 nan 8.360 nan 0.000 0.458 156 A N 0.697 123.474 122.820 -0.072 0.000 1.972 156 A HA -0.176 3.085 4.320 -1.764 0.000 0.219 156 A C 2.366 179.909 177.584 -0.068 0.000 1.169 156 A CA 1.015 53.026 52.037 -0.043 0.000 0.635 156 A CB -0.687 18.290 19.000 -0.039 0.000 0.810 156 A HN 0.347 nan 8.150 nan 0.000 0.446 157 C N -0.851 118.387 119.300 -0.105 0.000 2.440 157 C HA -0.032 3.370 4.460 -1.764 0.000 0.278 157 C C 2.661 177.570 174.990 -0.136 0.000 1.295 157 C CA 1.322 60.271 59.018 -0.116 0.000 1.738 157 C CB -0.908 26.756 27.740 -0.127 0.000 1.987 157 C HN 0.751 nan 8.230 nan 0.000 0.492 158 K N 0.913 121.200 120.400 -0.189 0.000 2.057 158 K HA -0.140 3.122 4.320 -1.764 0.000 0.206 158 K C 1.435 177.938 176.600 -0.162 0.000 1.050 158 K CA 1.651 57.789 56.287 -0.248 0.000 0.935 158 K CB -0.208 31.981 32.500 -0.519 0.000 0.715 158 K HN 0.347 nan 8.250 nan 0.000 0.439 159 D N 0.561 120.919 120.400 -0.071 0.000 2.182 159 D HA -0.152 3.430 4.640 -1.764 0.000 0.201 159 D C 1.552 177.833 176.300 -0.031 0.000 0.986 159 D CA 1.355 55.358 54.000 0.005 0.000 0.847 159 D CB -0.075 40.753 40.800 0.047 0.000 0.942 159 D HN 0.389 nan 8.370 nan 0.000 0.467 160 A N -0.419 122.370 122.820 -0.052 0.000 2.208 160 A HA 0.370 3.632 4.320 -1.764 0.000 0.209 160 A C 1.823 179.369 177.584 -0.063 0.000 1.161 160 A CA 1.198 53.204 52.037 -0.052 0.000 0.782 160 A CB -0.126 18.842 19.000 -0.053 0.000 0.816 160 A HN 0.264 nan 8.150 nan 0.000 0.477 161 G N -1.221 107.529 108.800 -0.084 0.000 2.141 161 G HA2 -0.245 2.656 3.960 -1.764 0.000 0.242 161 G HA3 -0.245 2.656 3.960 -1.764 0.000 0.242 161 G C 0.687 175.537 174.900 -0.083 0.000 0.982 161 G CA 0.431 45.470 45.100 -0.101 0.000 0.662 161 G HN 0.454 nan 8.290 nan 0.000 0.527 162 L N -0.679 120.501 121.223 -0.072 0.000 2.492 162 L HA 0.463 3.744 4.340 -1.764 0.000 0.223 162 L C 1.108 177.963 176.870 -0.026 0.000 1.132 162 L CA 0.875 55.687 54.840 -0.048 0.000 0.850 162 L CB 0.451 42.450 42.059 -0.100 0.000 0.966 162 L HN 0.339 nan 8.230 nan 0.000 0.454 163 V N -1.192 118.688 119.914 -0.056 0.000 2.891 163 V HA 0.181 3.242 4.120 -1.764 0.000 0.304 163 V C 0.216 176.263 176.094 -0.078 0.000 1.171 163 V CA -0.726 61.554 62.300 -0.033 0.000 0.943 163 V CB 2.244 34.022 31.823 -0.075 0.000 1.037 163 V HN 0.071 nan 8.190 nan 0.000 0.427 164 K N 2.538 122.911 120.400 -0.046 0.000 2.076 164 K HA 0.238 3.500 4.320 -1.764 0.000 0.204 164 K C 0.384 176.934 176.600 -0.082 0.000 1.051 164 K CA 1.066 57.297 56.287 -0.093 0.000 0.949 164 K CB 0.097 32.554 32.500 -0.070 0.000 0.726 164 K HN 0.651 nan 8.250 nan 0.000 0.443 165 S N 0.217 115.886 115.700 -0.052 0.000 2.542 165 S HA 0.492 3.904 4.470 -1.764 0.000 0.293 165 S C -0.846 173.755 174.600 0.002 0.000 1.089 165 S CA -0.836 57.360 58.200 -0.008 0.000 0.961 165 S CB 1.876 65.122 63.200 0.076 0.000 1.062 165 S HN 0.046 nan 8.310 nan 0.000 0.483 166 L N 1.722 122.961 121.223 0.027 0.000 2.334 166 L HA 0.897 4.179 4.340 -1.764 0.000 0.276 166 L C 0.567 177.580 176.870 0.239 0.000 1.014 166 L CA -0.431 54.435 54.840 0.044 0.000 0.815 166 L CB 1.890 43.849 42.059 -0.166 0.000 1.268 166 L HN 0.849 nan 8.230 nan 0.000 0.428 167 G N 1.078 110.013 108.800 0.225 0.000 2.749 167 G HA2 0.729 3.631 3.960 -1.764 0.000 0.300 167 G HA3 0.729 3.631 3.960 -1.764 0.000 0.300 167 G C -1.359 173.579 174.900 0.063 0.000 1.352 167 G CA -0.288 44.921 45.100 0.182 0.000 0.789 167 G HN 0.563 nan 8.290 nan 0.000 0.509 168 V N -3.258 116.564 119.914 -0.153 0.000 3.167 168 V HA 0.960 4.022 4.120 -1.764 0.000 0.310 168 V C -0.460 175.515 176.094 -0.200 0.000 1.207 168 V CA -0.669 61.363 62.300 -0.446 0.000 1.059 168 V CB 1.408 32.405 31.823 -1.376 0.000 1.079 168 V HN 1.402 nan 8.190 nan 0.000 0.446 169 S N 1.049 116.697 115.700 -0.087 0.000 2.546 169 S HA 0.551 3.963 4.470 -1.764 0.000 0.272 169 S C -0.213 174.634 174.600 0.412 0.000 1.140 169 S CA -0.042 58.277 58.200 0.197 0.000 0.920 169 S CB 0.919 64.238 63.200 0.199 0.000 1.083 169 S HN 1.294 nan 8.310 nan 0.000 0.476 170 N N 1.249 120.224 118.700 0.459 0.000 2.747 170 N HA -0.148 3.534 4.740 -1.764 0.000 0.249 170 N C -1.281 174.479 175.510 0.418 0.000 1.107 170 N CA 0.850 54.190 53.050 0.483 0.000 0.707 170 N CB -1.367 37.361 38.487 0.400 0.000 1.054 170 N HN 0.453 nan 8.380 nan 0.000 0.555 171 F N 1.491 121.511 119.950 0.116 0.000 2.404 171 F HA 0.327 3.800 4.527 -1.756 0.000 0.339 171 F C 1.295 177.134 175.800 0.065 0.000 1.105 171 F CA -1.104 56.920 58.000 0.040 0.000 1.087 171 F CB 0.925 39.929 39.000 0.007 0.000 1.143 171 F HN 0.079 nan 8.300 nan 0.000 0.491 172 N N 1.698 120.451 118.700 0.088 0.000 2.448 172 N HA 0.303 3.985 4.740 -1.764 0.000 0.274 172 N C 1.080 176.558 175.510 -0.054 0.000 1.239 172 N CA -0.700 52.369 53.050 0.031 0.000 0.982 172 N CB 0.471 38.919 38.487 -0.066 0.000 1.199 172 N HN 0.523 nan 8.380 nan 0.000 0.576 173 R N -0.216 120.137 120.500 -0.245 0.000 2.094 173 R HA -0.173 3.109 4.340 -1.764 0.000 0.239 173 R C 1.995 178.062 176.300 -0.388 0.000 1.137 173 R CA 1.513 57.285 56.100 -0.547 0.000 0.943 173 R CB -0.300 29.418 30.300 -0.970 0.000 0.850 173 R HN 0.720 nan 8.270 nan 0.000 0.433 174 R N 0.554 120.859 120.500 -0.324 0.000 2.094 174 R HA -0.218 3.064 4.340 -1.764 0.000 0.239 174 R C 2.322 178.535 176.300 -0.145 0.000 1.137 174 R CA 2.401 58.369 56.100 -0.220 0.000 0.943 174 R CB -0.285 29.895 30.300 -0.200 0.000 0.850 174 R HN 0.472 nan 8.270 nan 0.000 0.433 175 Q N 0.114 119.826 119.800 -0.147 0.000 2.124 175 Q HA -0.151 3.131 4.340 -1.764 0.000 0.202 175 Q C 2.297 178.329 176.000 0.054 0.000 0.977 175 Q CA 1.526 57.250 55.803 -0.132 0.000 0.850 175 Q CB -0.091 28.421 28.738 -0.377 0.000 0.901 175 Q HN 0.414 nan 8.270 nan 0.000 0.429 176 L N 0.472 121.762 121.223 0.112 0.000 2.056 176 L HA -0.177 3.105 4.340 -1.764 0.000 0.207 176 L C 2.130 179.013 176.870 0.021 0.000 1.078 176 L CA 1.154 56.071 54.840 0.129 0.000 0.749 176 L CB -0.298 41.927 42.059 0.276 0.000 0.901 176 L HN 0.250 nan 8.230 nan 0.000 0.433 177 E N -0.034 120.185 120.200 0.032 0.000 2.153 177 E HA -0.253 3.038 4.350 -1.764 0.000 0.194 177 E C 2.089 178.661 176.600 -0.046 0.000 0.988 177 E CA 0.871 57.276 56.400 0.008 0.000 0.811 177 E CB -0.119 29.589 29.700 0.012 0.000 0.746 177 E HN 0.246 nan 8.360 nan 0.000 0.466 178 L N 1.016 122.206 121.223 -0.055 0.000 2.079 178 L HA -0.199 3.083 4.340 -1.764 0.000 0.210 178 L C 1.911 178.731 176.870 -0.083 0.000 1.081 178 L CA 1.513 56.318 54.840 -0.058 0.000 0.752 178 L CB -0.099 41.925 42.059 -0.057 0.000 0.896 178 L HN 0.119 nan 8.230 nan 0.000 0.433 179 I N -1.212 119.271 120.570 -0.145 0.000 2.339 179 I HA -0.165 2.946 4.170 -1.764 0.000 0.245 179 I C 2.431 178.402 176.117 -0.244 0.000 1.096 179 I CA 0.950 62.078 61.300 -0.286 0.000 1.408 179 I CB -1.080 36.554 38.000 -0.609 0.000 1.092 179 I HN 0.244 nan 8.210 nan 0.000 0.423 180 L N 0.924 122.017 121.223 -0.218 0.000 2.127 180 L HA -0.188 3.094 4.340 -1.764 0.000 0.211 180 L C 1.436 178.247 176.870 -0.098 0.000 1.089 180 L CA 1.192 55.919 54.840 -0.188 0.000 0.757 180 L CB -0.502 41.382 42.059 -0.291 0.000 0.899 180 L HN 0.331 nan 8.230 nan 0.000 0.434 181 N N -0.258 118.400 118.700 -0.070 0.000 2.230 181 N HA 0.020 3.702 4.740 -1.764 0.000 0.202 181 N C 0.306 175.804 175.510 -0.020 0.000 1.119 181 N CA 0.099 53.132 53.050 -0.028 0.000 0.851 181 N CB 0.325 38.805 38.487 -0.012 0.000 0.990 181 N HN 0.264 nan 8.380 nan 0.000 0.497 182 K N 2.429 122.812 120.400 -0.029 0.000 2.451 182 K HA 0.110 3.372 4.320 -1.764 0.000 0.280 182 K C -2.463 174.145 176.600 0.013 0.000 1.020 182 K CA -1.130 55.155 56.287 -0.002 0.000 1.008 182 K CB 0.505 33.012 32.500 0.011 0.000 0.917 182 K HN -0.152 nan 8.250 nan 0.000 0.478 183 P HA 0.051 nan 4.420 nan 0.000 0.267 183 P C -0.188 177.127 177.300 0.024 0.000 1.209 183 P CA 0.513 63.623 63.100 0.017 0.000 0.763 183 P CB 0.836 32.545 31.700 0.016 0.000 0.816 184 G N 2.361 111.172 108.800 0.018 0.000 2.160 184 G HA2 -0.256 2.646 3.960 -1.764 0.000 0.244 184 G HA3 -0.256 2.646 3.960 -1.764 0.000 0.244 184 G C -0.091 174.824 174.900 0.026 0.000 1.022 184 G CA -0.479 44.630 45.100 0.016 0.000 0.741 184 G HN 0.586 nan 8.290 nan 0.000 0.508 185 L N -0.205 121.039 121.223 0.034 0.000 2.540 185 L HA 0.420 3.701 4.340 -1.764 0.000 0.276 185 L C 1.396 178.278 176.870 0.020 0.000 1.212 185 L CA 0.650 55.528 54.840 0.064 0.000 0.893 185 L CB 0.498 42.585 42.059 0.048 0.000 1.138 185 L HN 0.118 nan 8.230 nan 0.000 0.491 186 K N 3.390 123.791 120.400 0.002 0.000 2.225 186 K HA 0.219 3.480 4.320 -1.764 0.000 0.204 186 K C -0.091 176.314 176.600 -0.325 0.000 1.047 186 K CA 0.771 56.924 56.287 -0.223 0.000 0.970 186 K CB 0.165 32.452 32.500 -0.355 0.000 0.939 186 K HN 0.612 nan 8.250 nan 0.000 0.472 187 H N 1.896 121.084 119.070 0.196 0.000 2.708 187 H HA 0.303 3.803 4.556 -1.760 0.000 0.320 187 H C -0.419 175.150 175.328 0.402 0.000 0.991 187 H CA -0.451 55.730 56.048 0.222 0.000 1.243 187 H CB 1.123 30.962 29.762 0.128 0.000 1.446 187 H HN -0.087 nan 8.280 nan 0.000 0.502 188 K N 3.942 124.536 120.400 0.324 0.000 2.295 188 K HA 0.170 3.432 4.320 -1.764 0.000 0.270 188 K C -2.203 174.548 176.600 0.250 0.000 1.011 188 K CA -1.556 54.846 56.287 0.192 0.000 0.953 188 K CB 0.439 32.983 32.500 0.073 0.000 0.956 188 K HN 0.376 nan 8.250 nan 0.000 0.477 189 P HA -0.052 nan 4.420 nan 0.000 0.268 189 P C 0.508 177.857 177.300 0.082 0.000 1.204 189 P CA -0.034 63.120 63.100 0.090 0.000 0.768 189 P CB 0.832 32.363 31.700 -0.283 0.000 0.842 190 V N -0.082 119.908 119.914 0.127 0.000 3.644 190 V HA 0.247 3.308 4.120 -1.764 0.000 0.267 190 V C 0.645 176.784 176.094 0.075 0.000 1.277 190 V CA 0.550 62.906 62.300 0.094 0.000 1.096 190 V CB -0.053 31.837 31.823 0.111 0.000 0.828 190 V HN 0.630 nan 8.190 nan 0.000 0.446 191 S N 0.792 116.535 115.700 0.073 0.000 2.537 191 S HA 0.622 4.034 4.470 -1.764 0.000 0.270 191 S C -1.662 172.962 174.600 0.041 0.000 1.142 191 S CA -0.559 57.683 58.200 0.069 0.000 0.870 191 S CB 1.923 65.186 63.200 0.105 0.000 1.112 191 S HN 0.492 nan 8.310 nan 0.000 0.466 192 N N 2.544 121.280 118.700 0.060 0.000 2.504 192 N HA 0.261 3.942 4.740 -1.764 0.000 0.280 192 N C -1.353 174.230 175.510 0.122 0.000 1.052 192 N CA -0.307 52.783 53.050 0.066 0.000 0.887 192 N CB 1.776 40.319 38.487 0.092 0.000 1.323 192 N HN 0.734 nan 8.380 nan 0.000 0.509 193 Q N 3.286 123.183 119.800 0.162 0.000 2.349 193 Q HA 0.511 3.792 4.340 -1.764 0.000 0.254 193 Q C -0.765 175.429 176.000 0.325 0.000 0.980 193 Q CA -0.548 55.401 55.803 0.244 0.000 0.924 193 Q CB 0.560 29.468 28.738 0.282 0.000 1.209 193 Q HN 0.497 nan 8.270 nan 0.000 0.445 194 V N 0.298 120.298 119.914 0.142 0.000 3.130 194 V HA 0.500 3.562 4.120 -1.764 0.000 0.310 194 V C -0.517 175.161 176.094 -0.692 0.000 1.158 194 V CA -1.279 60.948 62.300 -0.123 0.000 1.029 194 V CB 1.726 33.580 31.823 0.053 0.000 1.057 194 V HN 0.814 nan 8.190 nan 0.000 0.436 195 E N 0.275 119.781 120.200 -1.156 0.000 2.417 195 E HA 0.333 3.624 4.350 -1.764 0.000 0.261 195 E C -1.026 175.421 176.600 -0.256 0.000 1.000 195 E CA 0.064 55.962 56.400 -0.836 0.000 0.919 195 E CB 0.681 30.075 29.700 -0.510 0.000 0.955 195 E HN 0.946 nan 8.360 nan 0.000 0.455 196 C N 5.606 124.821 119.300 -0.141 0.000 2.871 196 C HA 0.585 3.987 4.460 -1.764 0.000 0.378 196 C C -1.707 173.276 174.990 -0.013 0.000 1.052 196 C CA -0.351 58.598 59.018 -0.114 0.000 1.250 196 C CB 0.183 27.902 27.740 -0.035 0.000 1.689 196 C HN 1.061 nan 8.230 nan 0.000 0.506 197 H N 2.234 121.432 119.070 0.213 0.000 2.876 197 H HA 0.437 3.933 4.556 -1.766 0.000 0.284 197 H C -2.948 172.503 175.328 0.205 0.000 1.445 197 H CA -1.117 55.058 56.048 0.213 0.000 1.141 197 H CB -0.182 29.681 29.762 0.169 0.000 1.816 197 H HN 0.071 nan 8.280 nan 0.000 0.511 198 P HA -0.166 nan 4.420 nan 0.000 0.218 198 P C 0.551 178.052 177.300 0.335 0.000 1.146 198 P CA 1.513 64.650 63.100 0.062 0.000 0.813 198 P CB 0.009 31.609 31.700 -0.168 0.000 0.778 199 Y N -3.211 117.333 120.300 0.407 0.000 2.523 199 Y HA 0.257 3.749 4.550 -1.763 0.000 0.279 199 Y C 0.748 176.777 175.900 0.214 0.000 1.139 199 Y CA -0.241 58.018 58.100 0.265 0.000 1.296 199 Y CB -0.314 38.285 38.460 0.231 0.000 1.045 199 Y HN -0.097 nan 8.280 nan 0.000 0.538 200 F N 0.564 120.509 119.950 -0.009 0.000 2.971 200 F HA 0.196 3.662 4.527 -1.767 0.000 0.373 200 F C 1.027 176.690 175.800 -0.228 0.000 1.288 200 F CA -0.887 56.985 58.000 -0.215 0.000 1.204 200 F CB 0.233 39.017 39.000 -0.359 0.000 1.852 200 F HN -0.130 nan 8.300 nan 0.000 0.624 201 T N -1.400 113.016 114.554 -0.231 0.000 3.113 201 T HA -0.064 3.228 4.350 -1.764 0.000 0.263 201 T C 0.709 175.285 174.700 -0.207 0.000 1.143 201 T CA 0.579 62.617 62.100 -0.103 0.000 1.090 201 T CB -0.189 68.701 68.868 0.037 0.000 0.922 201 T HN 0.531 nan 8.240 nan 0.000 0.521 202 Q N 0.511 120.035 119.800 -0.461 0.000 2.451 202 Q HA -0.123 3.159 4.340 -1.764 0.000 0.305 202 Q C -1.521 174.349 176.000 -0.217 0.000 1.345 202 Q CA 0.954 56.544 55.803 -0.355 0.000 0.854 202 Q CB -1.687 26.956 28.738 -0.159 0.000 1.162 202 Q HN 0.519 nan 8.270 nan 0.000 0.440 203 P HA -0.200 nan 4.420 nan 0.000 0.215 203 P C 1.086 178.270 177.300 -0.194 0.000 1.157 203 P CA 1.329 64.326 63.100 -0.171 0.000 0.868 203 P CB 0.063 31.665 31.700 -0.162 0.000 0.788 204 K N -0.967 119.256 120.400 -0.295 0.000 2.103 204 K HA -0.068 3.193 4.320 -1.764 0.000 0.204 204 K C 2.263 178.659 176.600 -0.339 0.000 1.052 204 K CA 0.732 56.713 56.287 -0.509 0.000 0.945 204 K CB -0.658 31.234 32.500 -1.013 0.000 0.722 204 K HN 0.038 nan 8.250 nan 0.000 0.443 205 L N 1.300 122.467 121.223 -0.093 0.000 2.109 205 L HA -0.084 3.197 4.340 -1.764 0.000 0.207 205 L C 2.004 178.967 176.870 0.155 0.000 1.086 205 L CA 1.167 56.113 54.840 0.176 0.000 0.760 205 L CB -0.403 41.772 42.059 0.193 0.000 0.910 205 L HN 0.068 nan 8.230 nan 0.000 0.437 206 L N -0.449 120.794 121.223 0.034 0.000 2.017 206 L HA -0.196 3.086 4.340 -1.764 0.000 0.208 206 L C 2.426 179.308 176.870 0.021 0.000 1.073 206 L CA 1.818 56.669 54.840 0.017 0.000 0.745 206 L CB -0.681 41.355 42.059 -0.039 0.000 0.894 206 L HN 0.215 nan 8.230 nan 0.000 0.432 207 K N -1.371 119.028 120.400 -0.002 0.000 2.057 207 K HA -0.211 3.051 4.320 -1.764 0.000 0.207 207 K C 2.099 178.734 176.600 0.058 0.000 1.049 207 K CA 1.774 58.059 56.287 -0.004 0.000 0.931 207 K CB -0.492 31.984 32.500 -0.041 0.000 0.714 207 K HN 0.284 nan 8.250 nan 0.000 0.440 208 F N 1.610 121.566 119.950 0.010 0.000 2.102 208 F HA -0.271 3.197 4.527 -1.764 0.000 0.298 208 F C 2.149 178.036 175.800 0.144 0.000 1.105 208 F CA 1.225 59.293 58.000 0.113 0.000 1.239 208 F CB -0.524 38.619 39.000 0.239 0.000 0.991 208 F HN -0.000 nan 8.300 nan 0.000 0.474 209 C N 0.581 119.941 119.300 0.100 0.000 2.413 209 C HA -0.206 3.196 4.460 -1.764 0.000 0.277 209 C C 2.719 177.666 174.990 -0.071 0.000 1.265 209 C CA 1.362 60.381 59.018 0.001 0.000 1.752 209 C CB -1.340 26.454 27.740 0.091 0.000 1.998 209 C HN 0.564 nan 8.230 nan 0.000 0.489 210 Q N 0.004 119.766 119.800 -0.064 0.000 2.170 210 Q HA -0.213 3.069 4.340 -1.764 0.000 0.203 210 Q C 2.159 178.070 176.000 -0.149 0.000 0.976 210 Q CA 1.240 56.994 55.803 -0.083 0.000 0.858 210 Q CB -0.250 28.448 28.738 -0.066 0.000 0.907 210 Q HN 0.742 nan 8.270 nan 0.000 0.433 211 Q N -0.446 119.209 119.800 -0.243 0.000 2.364 211 Q HA -0.105 3.177 4.340 -1.764 0.000 0.207 211 Q C 0.715 176.370 176.000 -0.575 0.000 0.970 211 Q CA 0.702 56.270 55.803 -0.392 0.000 0.888 211 Q CB 0.265 28.721 28.738 -0.471 0.000 0.951 211 Q HN 0.510 nan 8.270 nan 0.000 0.469 212 H N -0.162 118.749 119.070 -0.266 0.000 2.581 212 H HA 0.090 3.586 4.556 -1.766 0.000 0.275 212 H C -0.458 174.790 175.328 -0.133 0.000 1.126 212 H CA -0.067 55.847 56.048 -0.222 0.000 1.097 212 H CB 0.701 30.268 29.762 -0.325 0.000 1.626 212 H HN 0.183 nan 8.280 nan 0.000 0.565 213 D N 0.901 121.276 120.400 -0.042 0.000 2.751 213 D HA -0.186 3.395 4.640 -1.764 0.000 0.233 213 D C 0.086 176.388 176.300 0.003 0.000 1.149 213 D CA 0.625 54.614 54.000 -0.020 0.000 0.682 213 D CB -1.526 39.269 40.800 -0.008 0.000 1.068 213 D HN 0.487 nan 8.370 nan 0.000 0.429 214 I N 0.625 121.196 120.570 0.001 0.000 2.321 214 I HA 0.172 3.283 4.170 -1.764 0.000 0.291 214 I C 0.721 176.848 176.117 0.018 0.000 0.998 214 I CA -0.813 60.496 61.300 0.015 0.000 1.227 214 I CB 1.712 39.721 38.000 0.014 0.000 1.368 214 I HN -0.307 nan 8.210 nan 0.000 0.466 215 V N 7.613 127.542 119.914 0.026 0.000 2.498 215 V HA 0.298 3.359 4.120 -1.764 0.000 0.279 215 V C 0.419 176.537 176.094 0.040 0.000 1.048 215 V CA -0.385 61.928 62.300 0.023 0.000 0.967 215 V CB 1.496 33.329 31.823 0.018 0.000 0.988 215 V HN 0.477 nan 8.190 nan 0.000 0.473 216 I N 3.822 124.413 120.570 0.035 0.000 2.428 216 I HA 0.256 3.367 4.170 -1.764 0.000 0.289 216 I C 0.398 176.550 176.117 0.060 0.000 1.019 216 I CA 0.160 61.491 61.300 0.052 0.000 1.351 216 I CB 1.498 39.521 38.000 0.038 0.000 1.412 216 I HN 0.564 nan 8.210 nan 0.000 0.513 217 T N 5.942 120.554 114.554 0.095 0.000 2.770 217 T HA 0.454 3.745 4.350 -1.764 0.000 0.283 217 T C -0.005 174.769 174.700 0.124 0.000 0.988 217 T CA -0.485 61.689 62.100 0.124 0.000 0.957 217 T CB 1.274 70.251 68.868 0.182 0.000 0.930 217 T HN 0.654 nan 8.240 nan 0.000 0.443 218 A N 4.249 127.131 122.820 0.102 0.000 2.343 218 A HA 0.547 3.809 4.320 -1.764 0.000 0.305 218 A C -0.143 177.544 177.584 0.171 0.000 1.308 218 A CA -0.601 51.488 52.037 0.085 0.000 0.949 218 A CB -0.524 18.520 19.000 0.074 0.000 1.148 218 A HN 0.807 nan 8.150 nan 0.000 0.545 219 Y N 1.147 121.532 120.300 0.141 0.000 2.316 219 Y HA 0.504 3.991 4.550 -1.772 0.000 0.324 219 Y C 0.627 176.622 175.900 0.157 0.000 1.267 219 Y CA -1.212 56.970 58.100 0.136 0.000 1.311 219 Y CB 0.305 38.845 38.460 0.133 0.000 1.267 219 Y HN 0.737 nan 8.280 nan 0.000 0.516 220 S N 1.809 117.776 115.700 0.446 0.000 3.559 220 S HA -0.129 3.282 4.470 -1.764 0.000 0.369 220 S C -1.633 173.131 174.600 0.272 0.000 0.987 220 S CA 0.664 59.055 58.200 0.318 0.000 1.187 220 S CB -1.255 62.193 63.200 0.414 0.000 0.914 220 S HN 0.872 nan 8.310 nan 0.000 0.480 221 P HA -0.005 nan 4.420 nan 0.000 0.230 221 P C 0.802 178.186 177.300 0.140 0.000 1.158 221 P CA 0.754 63.976 63.100 0.204 0.000 0.769 221 P CB 0.035 31.824 31.700 0.148 0.000 0.807 222 L N -1.702 119.553 121.223 0.054 0.000 2.728 222 L HA 0.387 3.669 4.340 -1.764 0.000 0.238 222 L C 1.313 178.074 176.870 -0.181 0.000 1.143 222 L CA 0.449 55.263 54.840 -0.043 0.000 0.937 222 L CB -0.455 41.582 42.059 -0.036 0.000 1.225 222 L HN 0.064 nan 8.230 nan 0.000 0.507 223 G N 0.948 109.606 108.800 -0.237 0.000 2.141 223 G HA2 -0.287 2.615 3.960 -1.764 0.000 0.231 223 G HA3 -0.287 2.615 3.960 -1.764 0.000 0.231 223 G C 0.340 174.887 174.900 -0.588 0.000 0.984 223 G CA 0.561 45.313 45.100 -0.580 0.000 0.660 223 G HN 0.618 nan 8.290 nan 0.000 0.525 224 T N -4.077 110.341 114.554 -0.226 0.000 0.541 224 T HA 0.089 3.381 4.350 -1.764 0.000 0.774 224 T C 1.283 175.896 174.700 -0.146 0.000 0.992 224 T CA 1.115 63.139 62.100 -0.126 0.000 4.077 224 T CB -1.326 67.484 68.868 -0.097 0.000 2.303 224 T HN 2.022 nan 8.240 nan 0.000 0.398 225 S N 0.569 116.229 115.700 -0.066 0.000 2.603 225 S HA 0.176 3.588 4.470 -1.764 0.000 0.220 225 S C 1.052 175.615 174.600 -0.061 0.000 0.967 225 S CA 0.535 58.691 58.200 -0.073 0.000 0.920 225 S CB -0.620 62.541 63.200 -0.066 0.000 0.773 225 S HN 1.158 nan 8.310 nan 0.000 0.529 226 R N 1.088 121.545 120.500 -0.071 0.000 3.422 226 R HA -0.119 3.163 4.340 -1.764 0.000 0.267 226 R C -0.674 175.636 176.300 0.016 0.000 1.074 226 R CA 0.583 56.651 56.100 -0.052 0.000 0.718 226 R CB -2.401 27.841 30.300 -0.096 0.000 1.157 226 R HN 0.552 nan 8.270 nan 0.000 0.440 227 N N 1.778 120.526 118.700 0.081 0.000 2.442 227 N HA 0.066 3.748 4.740 -1.764 0.000 0.265 227 N C -1.041 174.511 175.510 0.069 0.000 1.138 227 N CA -1.795 51.312 53.050 0.095 0.000 0.956 227 N CB 1.038 39.648 38.487 0.205 0.000 1.067 227 N HN -0.008 nan 8.380 nan 0.000 0.474 228 P HA -0.142 nan 4.420 nan 0.000 0.222 228 P C 1.445 178.681 177.300 -0.106 0.000 1.142 228 P CA 1.027 64.111 63.100 -0.027 0.000 0.788 228 P CB 0.373 32.053 31.700 -0.034 0.000 0.767 229 I N -2.626 117.823 120.570 -0.201 0.000 2.315 229 I HA -0.136 2.975 4.170 -1.764 0.000 0.248 229 I C 1.766 177.464 176.117 -0.697 0.000 1.117 229 I CA 1.636 62.616 61.300 -0.532 0.000 1.404 229 I CB -0.480 37.072 38.000 -0.747 0.000 1.071 229 I HN 0.020 nan 8.210 nan 0.000 0.419 230 W N -1.021 120.283 121.300 0.006 0.000 2.868 230 W HA 0.361 3.967 4.660 -1.757 0.000 0.320 230 W C 0.068 176.611 176.519 0.040 0.000 1.076 230 W CA -0.090 57.256 57.345 0.002 0.000 1.576 230 W CB 0.330 29.801 29.460 0.020 0.000 1.030 230 W HN -0.357 nan 8.180 nan 0.000 0.558 231 V N 1.232 121.274 119.914 0.213 0.000 2.823 231 V HA 0.271 3.333 4.120 -1.764 0.000 0.312 231 V C -0.762 175.405 176.094 0.121 0.000 1.072 231 V CA -1.061 61.352 62.300 0.189 0.000 0.937 231 V CB 1.952 33.879 31.823 0.174 0.000 1.013 231 V HN -0.118 nan 8.190 nan 0.000 0.430 232 N N 2.075 120.861 118.700 0.143 0.000 2.415 232 N HA 0.173 3.855 4.740 -1.764 0.000 0.246 232 N C 0.736 176.312 175.510 0.111 0.000 1.078 232 N CA -0.243 52.867 53.050 0.100 0.000 0.942 232 N CB 1.537 40.078 38.487 0.090 0.000 1.140 232 N HN 0.596 nan 8.380 nan 0.000 0.501 233 V N 1.332 121.286 119.914 0.068 0.000 3.383 233 V HA -0.073 2.988 4.120 -1.764 0.000 0.272 233 V C 1.755 177.887 176.094 0.063 0.000 1.181 233 V CA 1.528 63.862 62.300 0.056 0.000 1.171 233 V CB -0.844 30.995 31.823 0.027 0.000 0.800 233 V HN 0.611 nan 8.190 nan 0.000 0.515 234 S N 1.230 116.970 115.700 0.067 0.000 2.436 234 S HA -0.005 3.406 4.470 -1.764 0.000 0.228 234 S C 1.393 176.041 174.600 0.079 0.000 1.014 234 S CA 0.661 58.896 58.200 0.058 0.000 0.950 234 S CB -0.570 62.654 63.200 0.041 0.000 0.784 234 S HN 1.015 nan 8.310 nan 0.000 0.504 235 S N 3.071 118.846 115.700 0.125 0.000 2.576 235 S HA 0.359 3.771 4.470 -1.764 0.000 0.276 235 S C -2.578 172.149 174.600 0.211 0.000 1.339 235 S CA -1.220 57.081 58.200 0.169 0.000 1.039 235 S CB 0.427 63.783 63.200 0.261 0.000 0.902 235 S HN 0.327 nan 8.310 nan 0.000 0.516 236 P HA 0.276 nan 4.420 nan 0.000 0.271 236 P C -2.724 174.773 177.300 0.329 0.000 1.220 236 P CA -1.360 61.869 63.100 0.214 0.000 0.768 236 P CB -0.632 31.176 31.700 0.179 0.000 0.848 237 P HA 0.012 nan 4.420 nan 0.000 0.267 237 P C 1.176 178.512 177.300 0.060 0.000 1.209 237 P CA -0.177 62.968 63.100 0.075 0.000 0.763 237 P CB 0.297 31.996 31.700 -0.002 0.000 0.816 238 L N 5.378 126.555 121.223 -0.076 0.000 2.013 238 L HA -0.193 3.089 4.340 -1.764 0.000 0.212 238 L C 1.628 178.340 176.870 -0.263 0.000 1.073 238 L CA 1.943 56.564 54.840 -0.365 0.000 0.753 238 L CB -0.972 40.815 42.059 -0.453 0.000 0.890 238 L HN 0.362 nan 8.230 nan 0.000 0.432 239 L N -0.493 120.625 121.223 -0.175 0.000 2.633 239 L HA -0.091 3.191 4.340 -1.764 0.000 0.235 239 L C 1.589 178.422 176.870 -0.062 0.000 1.163 239 L CA 0.394 55.167 54.840 -0.112 0.000 0.859 239 L CB -0.625 41.377 42.059 -0.095 0.000 0.973 239 L HN 0.246 nan 8.230 nan 0.000 0.451 240 K N -0.254 120.125 120.400 -0.036 0.000 2.358 240 K HA 0.105 3.367 4.320 -1.764 0.000 0.197 240 K C -0.063 176.556 176.600 0.033 0.000 1.025 240 K CA -0.086 56.204 56.287 0.004 0.000 1.104 240 K CB -0.073 32.440 32.500 0.022 0.000 0.855 240 K HN 0.200 nan 8.250 nan 0.000 0.531 241 D N 0.465 120.884 120.400 0.031 0.000 2.488 241 D HA 0.027 3.609 4.640 -1.764 0.000 0.238 241 D C 1.233 177.565 176.300 0.053 0.000 1.138 241 D CA 0.191 54.244 54.000 0.088 0.000 0.873 241 D CB 1.075 41.921 40.800 0.076 0.000 1.183 241 D HN 0.136 nan 8.370 nan 0.000 0.458 242 A N 3.687 126.546 122.820 0.064 0.000 1.865 242 A HA -0.186 3.075 4.320 -1.764 0.000 0.217 242 A C 1.937 179.539 177.584 0.030 0.000 1.191 242 A CA 1.371 53.431 52.037 0.039 0.000 0.623 242 A CB -0.811 18.211 19.000 0.036 0.000 0.826 242 A HN 0.692 nan 8.150 nan 0.000 0.444 243 L N -0.117 121.127 121.223 0.036 0.000 2.017 243 L HA -0.113 3.169 4.340 -1.764 0.000 0.208 243 L C 2.316 179.198 176.870 0.021 0.000 1.073 243 L CA 1.733 56.589 54.840 0.026 0.000 0.745 243 L CB -0.516 41.558 42.059 0.025 0.000 0.894 243 L HN 0.418 nan 8.230 nan 0.000 0.432 244 L N -0.355 120.874 121.223 0.010 0.000 2.042 244 L HA -0.235 3.046 4.340 -1.764 0.000 0.210 244 L C 2.366 179.240 176.870 0.008 0.000 1.076 244 L CA 1.503 56.341 54.840 -0.004 0.000 0.749 244 L CB -0.844 41.190 42.059 -0.041 0.000 0.893 244 L HN 0.441 nan 8.230 nan 0.000 0.432 245 N N -0.354 118.349 118.700 0.005 0.000 2.270 245 N HA -0.121 3.560 4.740 -1.764 0.000 0.181 245 N C 2.106 177.620 175.510 0.007 0.000 1.016 245 N CA 1.595 54.647 53.050 0.003 0.000 0.870 245 N CB 0.055 38.543 38.487 0.001 0.000 0.979 245 N HN 0.386 nan 8.380 nan 0.000 0.431 246 S N 1.138 116.846 115.700 0.012 0.000 2.383 246 S HA 0.008 3.420 4.470 -1.764 0.000 0.227 246 S C 2.141 176.751 174.600 0.018 0.000 1.026 246 S CA 0.488 58.693 58.200 0.009 0.000 0.981 246 S CB -0.610 62.596 63.200 0.009 0.000 0.818 246 S HN 0.194 nan 8.310 nan 0.000 0.472 247 L N 1.389 122.641 121.223 0.048 0.000 2.141 247 L HA 0.067 3.348 4.340 -1.764 0.000 0.209 247 L C 2.958 179.908 176.870 0.132 0.000 1.094 247 L CA 0.995 55.902 54.840 0.111 0.000 0.763 247 L CB -1.173 40.978 42.059 0.154 0.000 0.908 247 L HN 0.537 nan 8.230 nan 0.000 0.437 248 G N 0.027 108.865 108.800 0.063 0.000 2.421 248 G HA2 -0.222 2.679 3.960 -1.764 0.000 0.216 248 G HA3 -0.222 2.679 3.960 -1.764 0.000 0.216 248 G C 1.671 176.571 174.900 -0.000 0.000 1.171 248 G CA 0.358 45.472 45.100 0.022 0.000 0.775 248 G HN 0.133 nan 8.290 nan 0.000 0.543 249 K N 0.401 120.794 120.400 -0.010 0.000 2.103 249 K HA -0.077 3.185 4.320 -1.764 0.000 0.207 249 K C 2.374 178.937 176.600 -0.063 0.000 1.048 249 K CA 1.000 57.267 56.287 -0.033 0.000 0.930 249 K CB -0.407 32.076 32.500 -0.029 0.000 0.716 249 K HN 0.373 nan 8.250 nan 0.000 0.444 250 R N -0.126 120.324 120.500 -0.083 0.000 2.091 250 R HA -0.156 3.126 4.340 -1.764 0.000 0.238 250 R C 1.333 177.433 176.300 -0.333 0.000 1.136 250 R CA 1.599 57.567 56.100 -0.219 0.000 0.959 250 R CB -0.105 30.024 30.300 -0.284 0.000 0.856 250 R HN 0.218 nan 8.270 nan 0.000 0.437 251 Y N -0.257 119.973 120.300 -0.116 0.000 2.458 251 Y HA 0.188 3.682 4.550 -1.760 0.000 0.256 251 Y C 0.247 176.011 175.900 -0.227 0.000 1.159 251 Y CA -0.123 57.860 58.100 -0.196 0.000 1.261 251 Y CB 0.341 38.574 38.460 -0.378 0.000 1.119 251 Y HN 0.194 nan 8.280 nan 0.000 0.524 252 N N 1.249 119.918 118.700 -0.051 0.000 2.738 252 N HA -0.204 3.478 4.740 -1.764 0.000 0.249 252 N C -1.241 174.208 175.510 -0.102 0.000 1.047 252 N CA 0.537 53.548 53.050 -0.064 0.000 0.707 252 N CB -0.662 37.794 38.487 -0.052 0.000 0.937 252 N HN 0.107 nan 8.380 nan 0.000 0.545 253 K N -0.374 119.949 120.400 -0.128 0.000 2.395 253 K HA 0.505 3.766 4.320 -1.764 0.000 0.247 253 K C 0.365 176.909 176.600 -0.093 0.000 0.973 253 K CA -0.386 55.794 56.287 -0.178 0.000 0.828 253 K CB 1.224 33.480 32.500 -0.406 0.000 1.272 253 K HN 0.308 nan 8.250 nan 0.000 0.439 254 T N -2.183 112.331 114.554 -0.068 0.000 2.849 254 T HA 0.312 3.603 4.350 -1.764 0.000 0.284 254 T C 1.418 176.102 174.700 -0.026 0.000 1.004 254 T CA -0.090 61.988 62.100 -0.036 0.000 1.021 254 T CB 1.176 70.031 68.868 -0.023 0.000 1.013 254 T HN 0.503 nan 8.240 nan 0.000 0.527 255 A N 1.102 123.910 122.820 -0.020 0.000 1.940 255 A HA 0.128 3.389 4.320 -1.764 0.000 0.219 255 A C 2.630 180.205 177.584 -0.015 0.000 1.176 255 A CA 1.889 53.915 52.037 -0.019 0.000 0.631 255 A CB -1.557 17.423 19.000 -0.033 0.000 0.814 255 A HN 1.247 nan 8.150 nan 0.000 0.446 256 A N -0.668 122.142 122.820 -0.016 0.000 1.902 256 A HA -0.234 3.028 4.320 -1.764 0.000 0.217 256 A C 2.116 179.710 177.584 0.017 0.000 1.181 256 A CA 1.721 53.755 52.037 -0.005 0.000 0.623 256 A CB -0.566 18.432 19.000 -0.003 0.000 0.818 256 A HN 0.662 nan 8.150 nan 0.000 0.443 257 Q N -0.728 119.083 119.800 0.017 0.000 2.119 257 Q HA -0.085 3.197 4.340 -1.764 0.000 0.201 257 Q C 1.971 178.046 176.000 0.125 0.000 0.972 257 Q CA 1.105 56.935 55.803 0.045 0.000 0.847 257 Q CB -0.214 28.528 28.738 0.007 0.000 0.903 257 Q HN 0.602 nan 8.270 nan 0.000 0.433 258 I N 0.602 121.231 120.570 0.100 0.000 2.202 258 I HA -0.197 2.915 4.170 -1.764 0.000 0.242 258 I C 2.536 178.729 176.117 0.128 0.000 1.091 258 I CA 1.171 62.560 61.300 0.148 0.000 1.368 258 I CB -1.353 36.699 38.000 0.087 0.000 1.058 258 I HN 0.175 nan 8.210 nan 0.000 0.410 259 V N -0.772 119.190 119.914 0.081 0.000 2.427 259 V HA -0.184 2.878 4.120 -1.764 0.000 0.248 259 V C 2.343 178.531 176.094 0.156 0.000 1.051 259 V CA 1.325 63.693 62.300 0.113 0.000 1.048 259 V CB -0.974 30.880 31.823 0.053 0.000 0.666 259 V HN 0.285 nan 8.190 nan 0.000 0.456 260 L N -0.202 121.065 121.223 0.073 0.000 2.072 260 L HA -0.032 3.250 4.340 -1.764 0.000 0.205 260 L C 2.908 179.740 176.870 -0.064 0.000 1.079 260 L CA 1.870 56.716 54.840 0.009 0.000 0.752 260 L CB -0.611 41.425 42.059 -0.038 0.000 0.906 260 L HN 0.322 nan 8.230 nan 0.000 0.436 261 R N 0.462 120.916 120.500 -0.077 0.000 2.096 261 R HA -0.227 3.055 4.340 -1.764 0.000 0.235 261 R C 2.196 178.416 176.300 -0.134 0.000 1.127 261 R CA 1.555 57.515 56.100 -0.233 0.000 0.968 261 R CB -0.855 29.216 30.300 -0.381 0.000 0.861 261 R HN 0.254 nan 8.270 nan 0.000 0.440 262 F N 1.103 120.981 119.950 -0.120 0.000 2.065 262 F HA -0.249 3.223 4.527 -1.759 0.000 0.298 262 F C 1.740 177.496 175.800 -0.074 0.000 1.112 262 F CA 2.069 60.021 58.000 -0.080 0.000 1.212 262 F CB -0.617 38.367 39.000 -0.026 0.000 0.975 262 F HN 0.109 nan 8.300 nan 0.000 0.476 263 N N 1.071 119.609 118.700 -0.270 0.000 2.171 263 N HA -0.131 3.550 4.740 -1.764 0.000 0.184 263 N C 2.083 177.429 175.510 -0.274 0.000 1.021 263 N CA 1.805 54.633 53.050 -0.369 0.000 0.854 263 N CB -0.517 37.913 38.487 -0.095 0.000 0.994 263 N HN 0.656 nan 8.380 nan 0.000 0.426 264 I N -0.796 119.656 120.570 -0.197 0.000 2.493 264 I HA -0.145 2.967 4.170 -1.764 0.000 0.254 264 I C 2.148 178.160 176.117 -0.174 0.000 1.160 264 I CA 1.227 62.432 61.300 -0.158 0.000 1.445 264 I CB -0.369 37.536 38.000 -0.158 0.000 1.086 264 I HN 0.006 nan 8.210 nan 0.000 0.433 265 Q N 2.040 121.702 119.800 -0.230 0.000 2.291 265 Q HA -0.115 3.167 4.340 -1.764 0.000 0.205 265 Q C 2.111 177.989 176.000 -0.203 0.000 0.970 265 Q CA 1.090 56.769 55.803 -0.206 0.000 0.876 265 Q CB 0.044 28.653 28.738 -0.215 0.000 0.935 265 Q HN 0.694 nan 8.270 nan 0.000 0.455 266 R N -1.775 118.561 120.500 -0.274 0.000 2.359 266 R HA 0.213 3.495 4.340 -1.764 0.000 0.231 266 R C 0.728 176.924 176.300 -0.174 0.000 0.913 266 R CA 0.674 56.622 56.100 -0.253 0.000 1.075 266 R CB 0.299 30.360 30.300 -0.398 0.000 1.087 266 R HN 0.170 nan 8.270 nan 0.000 0.515 267 G N 0.861 109.577 108.800 -0.139 0.000 2.143 267 G HA2 -0.239 2.663 3.960 -1.764 0.000 0.249 267 G HA3 -0.239 2.663 3.960 -1.764 0.000 0.249 267 G C -0.119 174.735 174.900 -0.075 0.000 0.981 267 G CA 0.136 45.183 45.100 -0.089 0.000 0.665 267 G HN 0.191 nan 8.290 nan 0.000 0.528 268 V N 1.252 121.105 119.914 -0.101 0.000 2.407 268 V HA 0.496 3.557 4.120 -1.764 0.000 0.278 268 V C 1.059 177.135 176.094 -0.030 0.000 1.037 268 V CA -0.778 61.483 62.300 -0.066 0.000 0.900 268 V CB 1.730 33.496 31.823 -0.095 0.000 0.983 268 V HN 0.252 nan 8.190 nan 0.000 0.459 269 V N 6.305 126.228 119.914 0.015 0.000 2.637 269 V HA 0.240 3.302 4.120 -1.764 0.000 0.296 269 V C 0.197 176.330 176.094 0.064 0.000 1.046 269 V CA -0.040 62.293 62.300 0.055 0.000 1.066 269 V CB 1.429 33.310 31.823 0.097 0.000 0.968 269 V HN 0.755 nan 8.190 nan 0.000 0.483 270 V N 4.210 124.160 119.914 0.059 0.000 2.604 270 V HA 0.693 3.754 4.120 -1.764 0.000 0.305 270 V C -0.234 175.897 176.094 0.062 0.000 1.043 270 V CA -0.669 61.669 62.300 0.063 0.000 0.888 270 V CB 1.677 33.523 31.823 0.038 0.000 0.995 270 V HN 0.790 nan 8.190 nan 0.000 0.429 271 I N 1.232 121.851 120.570 0.082 0.000 2.934 271 I HA 0.523 3.634 4.170 -1.764 0.000 0.312 271 I C -2.471 173.710 176.117 0.107 0.000 1.342 271 I CA -1.880 59.455 61.300 0.058 0.000 0.946 271 I CB 1.099 39.117 38.000 0.030 0.000 2.034 271 I HN 0.413 nan 8.210 nan 0.000 0.604 272 P HA -0.008 nan 4.420 nan 0.000 0.268 272 P C -0.609 176.747 177.300 0.095 0.000 1.204 272 P CA 0.125 63.291 63.100 0.110 0.000 0.768 272 P CB 1.220 32.992 31.700 0.119 0.000 0.842 273 K N 2.238 122.658 120.400 0.033 0.000 2.185 273 K HA 0.463 3.724 4.320 -1.764 0.000 0.269 273 K C -1.102 175.456 176.600 -0.069 0.000 0.987 273 K CA -0.471 55.795 56.287 -0.036 0.000 0.865 273 K CB 0.951 33.370 32.500 -0.134 0.000 1.090 273 K HN 0.467 nan 8.250 nan 0.000 0.450 274 S N 4.715 120.399 115.700 -0.028 0.000 2.562 274 S HA 0.478 3.890 4.470 -1.764 0.000 0.274 274 S C -0.759 173.982 174.600 0.235 0.000 1.160 274 S CA -0.631 57.576 58.200 0.012 0.000 0.933 274 S CB 0.487 63.718 63.200 0.052 0.000 1.100 274 S HN 0.590 nan 8.310 nan 0.000 0.468 275 F N 3.060 122.974 119.950 -0.061 0.000 2.708 275 F HA 0.324 3.789 4.527 -1.770 0.000 0.300 275 F C 1.071 176.842 175.800 -0.050 0.000 1.118 275 F CA -0.640 57.321 58.000 -0.065 0.000 1.307 275 F CB 0.463 39.420 39.000 -0.072 0.000 0.986 275 F HN 0.488 nan 8.300 nan 0.000 0.522 276 N N 1.842 120.625 118.700 0.137 0.000 2.408 276 N HA 0.091 3.773 4.740 -1.764 0.000 0.280 276 N C 0.796 176.338 175.510 0.052 0.000 1.002 276 N CA -0.207 52.885 53.050 0.071 0.000 0.907 276 N CB 1.884 40.400 38.487 0.048 0.000 1.161 276 N HN 0.201 nan 8.380 nan 0.000 0.488 277 L N 5.029 126.272 121.223 0.032 0.000 1.997 277 L HA -0.201 3.080 4.340 -1.764 0.000 0.216 277 L C 1.704 178.600 176.870 0.043 0.000 1.074 277 L CA 2.149 57.004 54.840 0.025 0.000 0.763 277 L CB -0.532 41.536 42.059 0.015 0.000 0.890 277 L HN 0.665 nan 8.230 nan 0.000 0.434 278 E N -0.613 119.612 120.200 0.041 0.000 2.077 278 E HA -0.168 3.124 4.350 -1.764 0.000 0.193 278 E C 2.306 178.945 176.600 0.065 0.000 0.989 278 E CA 1.491 57.920 56.400 0.049 0.000 0.800 278 E CB -0.206 29.516 29.700 0.036 0.000 0.746 278 E HN 0.456 nan 8.360 nan 0.000 0.452 279 R N 0.107 120.644 120.500 0.061 0.000 2.115 279 R HA 0.016 3.298 4.340 -1.764 0.000 0.226 279 R C 2.325 178.694 176.300 0.115 0.000 1.100 279 R CA 0.849 56.992 56.100 0.072 0.000 0.980 279 R CB -0.277 30.052 30.300 0.049 0.000 0.875 279 R HN 0.217 nan 8.270 nan 0.000 0.445 280 I N 1.170 121.807 120.570 0.112 0.000 2.226 280 I HA -0.306 2.806 4.170 -1.764 0.000 0.245 280 I C 2.078 178.366 176.117 0.285 0.000 1.100 280 I CA 1.552 62.941 61.300 0.147 0.000 1.374 280 I CB -0.156 37.861 38.000 0.029 0.000 1.057 280 I HN 0.131 nan 8.210 nan 0.000 0.413 281 K N 0.369 120.892 120.400 0.205 0.000 2.057 281 K HA -0.217 3.045 4.320 -1.764 0.000 0.206 281 K C 2.058 178.797 176.600 0.231 0.000 1.050 281 K CA 1.366 57.793 56.287 0.233 0.000 0.935 281 K CB -0.213 32.376 32.500 0.149 0.000 0.715 281 K HN 0.319 nan 8.250 nan 0.000 0.439 282 E N 1.371 121.666 120.200 0.159 0.000 2.058 282 E HA -0.232 3.060 4.350 -1.764 0.000 0.194 282 E C 1.522 178.193 176.600 0.119 0.000 0.997 282 E CA 1.361 57.830 56.400 0.114 0.000 0.801 282 E CB 0.041 29.785 29.700 0.074 0.000 0.746 282 E HN 0.211 nan 8.360 nan 0.000 0.450 283 N N -0.157 118.641 118.700 0.163 0.000 2.364 283 N HA -0.150 3.532 4.740 -1.764 0.000 0.183 283 N C 1.322 176.889 175.510 0.095 0.000 1.022 283 N CA 0.749 53.884 53.050 0.142 0.000 0.883 283 N CB -0.338 38.277 38.487 0.214 0.000 0.965 283 N HN 0.245 nan 8.380 nan 0.000 0.438 284 F N 1.623 121.555 119.950 -0.030 0.000 2.664 284 F HA 0.116 3.571 4.527 -1.787 0.000 0.296 284 F C 0.577 176.303 175.800 -0.122 0.000 1.125 284 F CA 0.242 58.122 58.000 -0.199 0.000 1.444 284 F CB 0.196 39.077 39.000 -0.200 0.000 1.114 284 F HN -0.147 nan 8.300 nan 0.000 0.576 285 Q N 2.222 122.009 119.800 -0.023 0.000 3.184 285 Q HA 0.172 3.454 4.340 -1.764 0.000 0.288 285 Q C 0.626 176.561 176.000 -0.108 0.000 1.412 285 Q CA 0.329 56.106 55.803 -0.044 0.000 0.991 285 Q CB -0.799 27.973 28.738 0.056 0.000 1.688 285 Q HN 0.699 nan 8.270 nan 0.000 0.554 286 I N -4.575 115.739 120.570 -0.428 0.000 3.817 286 I HA 0.282 3.394 4.170 -1.764 0.000 0.325 286 I C -0.239 175.398 176.117 -0.801 0.000 1.550 286 I CA -0.228 60.792 61.300 -0.465 0.000 1.100 286 I CB 0.147 37.783 38.000 -0.607 0.000 1.216 286 I HN -0.090 nan 8.210 nan 0.000 0.481 287 F N 1.647 121.465 119.950 -0.220 0.000 2.706 287 F HA 0.197 3.656 4.527 -1.780 0.000 0.313 287 F C 1.459 177.194 175.800 -0.107 0.000 1.096 287 F CA -0.410 57.452 58.000 -0.230 0.000 1.219 287 F CB 0.209 39.050 39.000 -0.266 0.000 1.051 287 F HN 0.178 nan 8.300 nan 0.000 0.568 288 D N 0.256 120.739 120.400 0.138 0.000 2.342 288 D HA 0.079 3.660 4.640 -1.764 0.000 0.221 288 D C 0.123 176.573 176.300 0.250 0.000 1.101 288 D CA 0.160 54.262 54.000 0.171 0.000 0.837 288 D CB -0.430 40.465 40.800 0.158 0.000 0.938 288 D HN 0.236 nan 8.370 nan 0.000 0.508 289 F N -0.655 119.253 119.950 -0.069 0.000 2.741 289 F HA 0.675 4.145 4.527 -1.762 0.000 0.313 289 F C -1.557 174.140 175.800 -0.171 0.000 1.153 289 F CA -1.303 56.634 58.000 -0.106 0.000 0.931 289 F CB 0.987 39.883 39.000 -0.174 0.000 1.335 289 F HN -0.120 nan 8.300 nan 0.000 0.460 290 S N 0.902 116.380 115.700 -0.371 0.000 2.579 290 S HA 0.812 4.223 4.470 -1.764 0.000 0.272 290 S C -1.651 172.777 174.600 -0.288 0.000 1.141 290 S CA -0.986 56.938 58.200 -0.461 0.000 0.843 290 S CB 1.737 64.814 63.200 -0.205 0.000 1.122 290 S HN 0.913 nan 8.310 nan 0.000 0.468 291 L N 2.408 123.492 121.223 -0.231 0.000 2.325 291 L HA 0.549 3.830 4.340 -1.764 0.000 0.279 291 L C 1.057 177.956 176.870 0.048 0.000 1.054 291 L CA -0.691 54.129 54.840 -0.034 0.000 0.804 291 L CB 1.742 43.804 42.059 0.005 0.000 1.200 291 L HN 1.008 nan 8.230 nan 0.000 0.436 292 T N -2.314 112.320 114.554 0.132 0.000 2.813 292 T HA 0.048 3.340 4.350 -1.764 0.000 0.297 292 T C 0.920 175.664 174.700 0.074 0.000 1.036 292 T CA -0.487 61.673 62.100 0.099 0.000 1.044 292 T CB 1.278 70.215 68.868 0.115 0.000 0.993 292 T HN 0.658 nan 8.240 nan 0.000 0.535 293 E N 0.325 120.556 120.200 0.052 0.000 2.085 293 E HA -0.185 3.106 4.350 -1.764 0.000 0.194 293 E C 1.971 178.604 176.600 0.054 0.000 0.994 293 E CA 1.688 58.114 56.400 0.043 0.000 0.801 293 E CB -0.379 29.338 29.700 0.028 0.000 0.743 293 E HN 0.831 nan 8.360 nan 0.000 0.453 294 E N 0.485 120.718 120.200 0.055 0.000 2.072 294 E HA -0.164 3.127 4.350 -1.764 0.000 0.191 294 E C 1.770 178.409 176.600 0.064 0.000 0.985 294 E CA 1.625 58.056 56.400 0.052 0.000 0.801 294 E CB -0.084 29.643 29.700 0.045 0.000 0.750 294 E HN 0.446 nan 8.360 nan 0.000 0.452 295 E N -0.575 119.678 120.200 0.088 0.000 2.072 295 E HA -0.159 3.133 4.350 -1.764 0.000 0.191 295 E C 2.013 178.676 176.600 0.105 0.000 0.985 295 E CA 1.058 57.521 56.400 0.104 0.000 0.801 295 E CB -0.115 29.681 29.700 0.160 0.000 0.750 295 E HN 0.285 nan 8.360 nan 0.000 0.452 296 M N 0.924 120.601 119.600 0.129 0.000 2.117 296 M HA -0.155 3.266 4.480 -1.764 0.000 0.262 296 M C 1.958 178.366 176.300 0.180 0.000 1.065 296 M CA 1.591 57.015 55.300 0.205 0.000 1.114 296 M CB -0.626 32.067 32.600 0.155 0.000 1.361 296 M HN 0.010 nan 8.290 nan 0.000 0.408 297 K N -0.094 120.368 120.400 0.103 0.000 2.057 297 K HA -0.145 3.117 4.320 -1.764 0.000 0.206 297 K C 1.564 178.188 176.600 0.041 0.000 1.050 297 K CA 1.175 57.505 56.287 0.072 0.000 0.935 297 K CB -0.142 32.385 32.500 0.046 0.000 0.715 297 K HN 0.273 nan 8.250 nan 0.000 0.439 298 D N 0.976 121.394 120.400 0.029 0.000 2.178 298 D HA -0.096 3.485 4.640 -1.764 0.000 0.202 298 D C 1.871 178.148 176.300 -0.039 0.000 0.974 298 D CA 0.966 54.969 54.000 0.004 0.000 0.841 298 D CB -0.069 40.740 40.800 0.015 0.000 0.953 298 D HN 0.193 nan 8.370 nan 0.000 0.478 299 I N 0.808 121.326 120.570 -0.088 0.000 2.286 299 I HA -0.160 2.952 4.170 -1.764 0.000 0.245 299 I C 2.407 178.303 176.117 -0.368 0.000 1.104 299 I CA 0.768 61.896 61.300 -0.287 0.000 1.397 299 I CB -0.097 37.592 38.000 -0.520 0.000 1.072 299 I HN -0.101 nan 8.210 nan 0.000 0.417 300 E N 1.619 121.705 120.200 -0.190 0.000 2.204 300 E HA -0.186 3.105 4.350 -1.764 0.000 0.195 300 E C 2.087 178.674 176.600 -0.020 0.000 0.990 300 E CA 1.256 57.651 56.400 -0.008 0.000 0.821 300 E CB 0.077 29.902 29.700 0.207 0.000 0.750 300 E HN 0.453 nan 8.360 nan 0.000 0.477 301 A N 0.469 123.274 122.820 -0.026 0.000 2.209 301 A HA -0.024 3.237 4.320 -1.764 0.000 0.212 301 A C 2.126 179.697 177.584 -0.021 0.000 1.158 301 A CA 0.301 52.327 52.037 -0.019 0.000 0.742 301 A CB -0.375 18.617 19.000 -0.012 0.000 0.790 301 A HN 0.252 nan 8.150 nan 0.000 0.472 302 L N -0.378 120.835 121.223 -0.016 0.000 2.478 302 L HA -0.025 3.257 4.340 -1.764 0.000 0.223 302 L C 0.856 177.757 176.870 0.052 0.000 1.140 302 L CA -0.226 54.641 54.840 0.044 0.000 0.842 302 L CB -0.651 41.491 42.059 0.139 0.000 0.953 302 L HN 0.379 nan 8.230 nan 0.000 0.452 303 N N 1.559 120.272 118.700 0.021 0.000 2.301 303 N HA -0.122 3.560 4.740 -1.764 0.000 0.267 303 N C 0.664 176.149 175.510 -0.042 0.000 1.304 303 N CA 0.842 53.894 53.050 0.004 0.000 0.851 303 N CB 0.540 38.994 38.487 -0.054 0.000 1.070 303 N HN 0.111 nan 8.380 nan 0.000 0.483 304 K N 2.123 122.502 120.400 -0.035 0.000 2.354 304 K HA 0.146 3.407 4.320 -1.764 0.000 0.194 304 K C -0.201 176.393 176.600 -0.009 0.000 1.038 304 K CA -0.269 55.970 56.287 -0.080 0.000 1.052 304 K CB 0.176 32.565 32.500 -0.185 0.000 0.861 304 K HN 0.562 nan 8.250 nan 0.000 0.535 305 N N 0.814 119.539 118.700 0.042 0.000 2.714 305 N HA -0.146 3.536 4.740 -1.764 0.000 0.250 305 N C -1.281 174.408 175.510 0.298 0.000 1.117 305 N CA 0.747 53.858 53.050 0.103 0.000 0.719 305 N CB -1.105 37.381 38.487 -0.001 0.000 1.081 305 N HN -0.047 nan 8.380 nan 0.000 0.557 306 V N 1.136 121.212 119.914 0.270 0.000 2.483 306 V HA 0.366 3.428 4.120 -1.764 0.000 0.297 306 V C 0.591 176.557 176.094 -0.214 0.000 1.027 306 V CA -0.918 61.383 62.300 0.001 0.000 0.855 306 V CB 2.037 33.800 31.823 -0.100 0.000 0.995 306 V HN 0.190 nan 8.190 nan 0.000 0.424 307 R N 2.918 123.077 120.500 -0.569 0.000 2.500 307 R HA 0.577 3.858 4.340 -1.764 0.000 0.277 307 R C 0.019 176.103 176.300 -0.360 0.000 1.026 307 R CA -0.482 55.151 56.100 -0.778 0.000 1.058 307 R CB 1.053 30.631 30.300 -1.205 0.000 1.078 307 R HN 0.463 nan 8.270 nan 0.000 0.509 308 F N 0.362 120.280 119.950 -0.053 0.000 2.335 308 F HA 0.068 3.535 4.527 -1.766 0.000 0.296 308 F C 0.782 176.614 175.800 0.054 0.000 1.091 308 F CA 0.130 58.154 58.000 0.040 0.000 1.399 308 F CB 0.721 39.774 39.000 0.087 0.000 1.067 308 F HN 0.141 nan 8.300 nan 0.000 0.520 309 V N 1.215 121.262 119.914 0.221 0.000 2.259 309 V HA 0.114 3.176 4.120 -1.764 0.000 0.267 309 V C 0.282 176.475 176.094 0.166 0.000 1.051 309 V CA -0.251 62.194 62.300 0.241 0.000 0.830 309 V CB 0.628 32.655 31.823 0.340 0.000 1.080 309 V HN 0.249 nan 8.190 nan 0.000 0.467 310 E N 3.590 123.907 120.200 0.195 0.000 2.400 310 E HA 0.213 3.505 4.350 -1.764 0.000 0.195 310 E C 0.699 177.593 176.600 0.490 0.000 1.012 310 E CA -0.045 56.520 56.400 0.274 0.000 0.875 310 E CB 0.240 30.037 29.700 0.161 0.000 0.859 310 E HN 0.648 nan 8.360 nan 0.000 0.498 311 L N 1.164 122.594 121.223 0.344 0.000 3.742 311 L HA -0.278 3.004 4.340 -1.764 0.000 0.431 311 L C 1.028 177.872 176.870 -0.043 0.000 1.220 311 L CA -0.220 54.727 54.840 0.178 0.000 0.863 311 L CB -1.663 40.647 42.059 0.418 0.000 1.751 311 L HN 0.308 nan 8.230 nan 0.000 0.922 312 L N -0.387 120.811 121.223 -0.042 0.000 2.187 312 L HA -0.232 3.050 4.340 -1.764 0.000 0.213 312 L C 2.668 179.390 176.870 -0.246 0.000 1.100 312 L CA 1.851 56.619 54.840 -0.120 0.000 0.765 312 L CB -0.399 41.635 42.059 -0.042 0.000 0.904 312 L HN 0.684 nan 8.230 nan 0.000 0.437 313 M N -2.004 117.362 119.600 -0.390 0.000 2.460 313 M HA -0.166 3.256 4.480 -1.764 0.000 0.263 313 M C 0.853 176.839 176.300 -0.525 0.000 1.071 313 M CA 1.576 56.590 55.300 -0.476 0.000 1.096 313 M CB -0.781 31.430 32.600 -0.648 0.000 1.408 313 M HN 0.283 nan 8.290 nan 0.000 0.463 314 W N 2.525 123.622 121.300 -0.338 0.000 2.818 314 W HA 0.322 3.922 4.660 -1.766 0.000 0.403 314 W C 1.631 177.869 176.519 -0.468 0.000 0.991 314 W CA -0.434 56.713 57.345 -0.330 0.000 1.925 314 W CB -0.825 28.472 29.460 -0.272 0.000 1.166 314 W HN 0.485 nan 8.180 nan 0.000 0.605 315 R N 1.199 121.428 120.500 -0.453 0.000 2.293 315 R HA -0.112 3.170 4.340 -1.764 0.000 0.219 315 R C 0.798 177.049 176.300 -0.082 0.000 1.091 315 R CA 1.784 57.442 56.100 -0.737 0.000 1.004 315 R CB -0.583 29.477 30.300 -0.400 0.000 0.865 315 R HN 0.018 nan 8.270 nan 0.000 0.469 316 D N -0.495 119.945 120.400 0.068 0.000 2.349 316 D HA -0.084 3.497 4.640 -1.764 0.000 0.214 316 D C 0.005 176.432 176.300 0.212 0.000 1.063 316 D CA -0.168 53.946 54.000 0.189 0.000 0.847 316 D CB -0.336 40.605 40.800 0.235 0.000 0.933 316 D HN 0.245 nan 8.370 nan 0.000 0.513 317 H N 1.635 120.683 119.070 -0.036 0.000 2.610 317 H HA 0.149 3.647 4.556 -1.762 0.000 0.336 317 H C -1.629 173.618 175.328 -0.136 0.000 1.087 317 H CA -1.368 54.468 56.048 -0.354 0.000 1.405 317 H CB 2.004 31.324 29.762 -0.736 0.000 1.460 317 H HN -0.250 nan 8.280 nan 0.000 0.538 318 P HA -0.161 nan 4.420 nan 0.000 0.217 318 P C 0.454 177.804 177.300 0.083 0.000 1.148 318 P CA 1.283 64.341 63.100 -0.070 0.000 0.834 318 P CB 0.416 32.008 31.700 -0.181 0.000 0.783 319 E N -2.168 118.235 120.200 0.338 0.000 2.419 319 E HA 0.037 3.329 4.350 -1.764 0.000 0.190 319 E C 0.027 176.609 176.600 -0.029 0.000 1.040 319 E CA -0.595 55.835 56.400 0.049 0.000 0.900 319 E CB -0.824 28.818 29.700 -0.096 0.000 1.054 319 E HN 0.477 nan 8.360 nan 0.000 0.462 320 Y N 2.390 122.645 120.300 -0.076 0.000 2.802 320 Y HA -0.061 3.430 4.550 -1.765 0.000 0.333 320 Y C -1.311 174.474 175.900 -0.191 0.000 1.244 320 Y CA -1.193 56.831 58.100 -0.128 0.000 1.558 320 Y CB 0.871 39.359 38.460 0.047 0.000 1.233 320 Y HN -0.012 nan 8.280 nan 0.000 0.547 321 P HA -0.049 nan 4.420 nan 0.000 0.224 321 P C 0.235 177.279 177.300 -0.428 0.000 1.157 321 P CA 1.240 64.029 63.100 -0.518 0.000 0.799 321 P CB 0.151 31.513 31.700 -0.564 0.000 0.809 322 F N -2.638 116.848 119.950 -0.773 0.000 2.732 322 F HA 0.122 3.589 4.527 -1.767 0.000 0.303 322 F C 2.271 177.721 175.800 -0.583 0.000 1.110 322 F CA -0.287 57.355 58.000 -0.596 0.000 1.355 322 F CB -0.448 38.315 39.000 -0.396 0.000 1.081 322 F HN 0.041 nan 8.300 nan 0.000 0.565 323 H N 0.664 119.388 119.070 -0.577 0.000 2.363 323 H HA -0.025 3.472 4.556 -1.764 0.000 0.301 323 H C 0.575 175.852 175.328 -0.085 0.000 1.074 323 H CA 1.038 56.964 56.048 -0.204 0.000 1.354 323 H CB 0.084 29.795 29.762 -0.085 0.000 1.397 323 H HN 0.144 nan 8.280 nan 0.000 0.516 324 D N 0.240 120.659 120.400 0.031 0.000 2.377 324 D HA -0.050 3.531 4.640 -1.764 0.000 0.245 324 D C 1.382 177.694 176.300 0.021 0.000 1.196 324 D CA -0.123 53.876 54.000 -0.001 0.000 0.962 324 D CB 1.090 41.832 40.800 -0.096 0.000 1.127 324 D HN 0.321 nan 8.370 nan 0.000 0.471 325 E N -0.277 119.937 120.200 0.023 0.000 2.051 325 E HA -0.177 3.115 4.350 -1.764 0.000 0.192 325 E C -0.184 176.536 176.600 0.201 0.000 0.991 325 E CA 1.357 57.825 56.400 0.112 0.000 0.799 325 E CB 0.213 30.010 29.700 0.162 0.000 0.748 325 E HN 0.563 nan 8.360 nan 0.000 0.449 326 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 326 Y HA 0.000 3.491 4.550 -1.766 0.000 0.201 326 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 326 Y CB 0.000 38.439 38.460 -0.036 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758