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 3bur_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 0.000 176.282 176.300 -0.030 0.000 2.045 2 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 2 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 3 L N 1.653 122.869 121.223 -0.011 0.000 2.490 3 L HA 0.377 3.601 4.340 -1.860 0.000 0.274 3 L C 0.578 177.362 176.870 -0.143 0.000 1.201 3 L CA 0.309 55.127 54.840 -0.037 0.000 0.869 3 L CB 0.561 42.697 42.059 0.128 0.000 1.123 3 L HN 0.311 nan 8.230 nan 0.000 0.484 4 S N 1.298 116.774 115.700 -0.373 0.000 2.667 4 S HA 0.682 4.036 4.470 -1.860 0.000 0.292 4 S C 0.597 174.688 174.600 -0.848 0.000 1.126 4 S CA -0.289 57.645 58.200 -0.443 0.000 0.881 4 S CB 1.678 64.769 63.200 -0.181 0.000 1.132 4 S HN 0.610 nan 8.310 nan 0.000 0.492 5 A N 0.980 123.467 122.820 -0.554 0.000 1.940 5 A HA 0.157 3.361 4.320 -1.860 0.000 0.219 5 A C 2.257 179.859 177.584 0.031 0.000 1.176 5 A CA 2.099 53.959 52.037 -0.295 0.000 0.631 5 A CB -1.608 17.448 19.000 0.094 0.000 0.814 5 A HN 1.469 nan 8.150 nan 0.000 0.446 6 A N -1.815 120.977 122.820 -0.047 0.000 1.968 6 A HA 0.257 3.461 4.320 -1.860 0.000 0.217 6 A C 1.398 178.903 177.584 -0.131 0.000 1.169 6 A CA 1.463 53.481 52.037 -0.032 0.000 0.638 6 A CB -0.222 18.760 19.000 -0.030 0.000 0.812 6 A HN 0.704 nan 8.150 nan 0.000 0.446 7 S N 0.086 115.668 115.700 -0.197 0.000 2.721 7 S HA 0.462 3.816 4.470 -1.860 0.000 0.264 7 S C -0.522 173.920 174.600 -0.264 0.000 1.161 7 S CA -0.550 57.503 58.200 -0.244 0.000 1.113 7 S CB 0.100 63.215 63.200 -0.141 0.000 1.079 7 S HN 0.590 nan 8.310 nan 0.000 0.479 8 H N 2.701 121.650 119.070 -0.202 0.000 3.064 8 H HA 0.380 3.803 4.556 -1.889 0.000 0.232 8 H C -0.482 174.803 175.328 -0.072 0.000 1.308 8 H CA -0.716 55.217 56.048 -0.191 0.000 1.010 8 H CB -0.229 29.309 29.762 -0.372 0.000 2.408 8 H HN 0.368 nan 8.280 nan 0.000 0.599 9 R N 1.863 122.290 120.500 -0.121 0.000 2.404 9 R HA 0.539 3.763 4.340 -1.860 0.000 0.291 9 R C 0.362 176.638 176.300 -0.039 0.000 1.025 9 R CA -0.590 55.466 56.100 -0.072 0.000 0.991 9 R CB 1.946 32.188 30.300 -0.097 0.000 1.053 9 R HN 0.394 nan 8.270 nan 0.000 0.479 10 I N -0.645 119.904 120.570 -0.035 0.000 2.797 10 I HA 0.625 3.679 4.170 -1.860 0.000 0.307 10 I C -2.473 173.626 176.117 -0.028 0.000 1.033 10 I CA -3.252 58.032 61.300 -0.027 0.000 1.071 10 I CB 2.201 40.190 38.000 -0.018 0.000 1.255 10 I HN 0.357 nan 8.210 nan 0.000 0.445 11 P HA 0.336 nan 4.420 nan 0.000 0.275 11 P C -0.999 176.304 177.300 0.004 0.000 1.228 11 P CA -0.175 62.922 63.100 -0.004 0.000 0.786 11 P CB 1.348 33.046 31.700 -0.004 0.000 0.927 12 L N 1.404 122.641 121.223 0.023 0.000 2.352 12 L HA 0.271 3.494 4.340 -1.860 0.000 0.269 12 L C 1.873 178.766 176.870 0.038 0.000 1.034 12 L CA -0.464 54.400 54.840 0.040 0.000 0.806 12 L CB 1.292 43.395 42.059 0.073 0.000 1.244 12 L HN 0.372 nan 8.230 nan 0.000 0.447 13 S N -1.398 114.327 115.700 0.043 0.000 2.515 13 S HA -0.117 3.237 4.470 -1.860 0.000 0.231 13 S C 0.810 175.439 174.600 0.049 0.000 0.987 13 S CA 0.771 58.995 58.200 0.039 0.000 0.936 13 S CB -0.405 62.819 63.200 0.040 0.000 0.766 13 S HN 0.802 nan 8.310 nan 0.000 0.528 14 D N -0.150 120.285 120.400 0.058 0.000 2.342 14 D HA 0.315 3.839 4.640 -1.860 0.000 0.221 14 D C 1.328 177.653 176.300 0.042 0.000 1.101 14 D CA 0.345 54.382 54.000 0.062 0.000 0.837 14 D CB -0.394 40.448 40.800 0.069 0.000 0.938 14 D HN 0.477 nan 8.370 nan 0.000 0.508 15 G N -0.127 108.695 108.800 0.036 0.000 2.217 15 G HA2 -0.287 2.557 3.960 -1.860 0.000 0.246 15 G HA3 -0.287 2.557 3.960 -1.860 0.000 0.246 15 G C 0.363 175.280 174.900 0.029 0.000 0.990 15 G CA -0.053 45.062 45.100 0.026 0.000 0.627 15 G HN 0.415 nan 8.290 nan 0.000 0.522 16 N N 0.588 119.315 118.700 0.045 0.000 2.366 16 N HA 0.666 4.290 4.740 -1.860 0.000 0.277 16 N C 0.473 176.027 175.510 0.074 0.000 1.275 16 N CA 0.672 53.762 53.050 0.068 0.000 0.964 16 N CB 1.246 39.790 38.487 0.096 0.000 1.167 16 N HN 0.792 nan 8.380 nan 0.000 0.568 17 S N -0.987 114.772 115.700 0.100 0.000 2.627 17 S HA 0.702 4.056 4.470 -1.860 0.000 0.283 17 S C -0.653 173.942 174.600 -0.008 0.000 1.127 17 S CA -0.874 57.349 58.200 0.039 0.000 0.863 17 S CB 1.692 64.896 63.200 0.006 0.000 1.121 17 S HN 0.525 nan 8.310 nan 0.000 0.479 18 I N 1.183 121.646 120.570 -0.178 0.000 2.569 18 I HA 0.505 3.559 4.170 -1.860 0.000 0.290 18 I C -2.985 172.924 176.117 -0.347 0.000 1.088 18 I CA -2.788 58.161 61.300 -0.585 0.000 1.047 18 I CB 2.545 40.131 38.000 -0.691 0.000 1.237 18 I HN 0.437 nan 8.210 nan 0.000 0.421 19 P HA 0.162 nan 4.420 nan 0.000 0.267 19 P C 0.539 177.960 177.300 0.202 0.000 1.205 19 P CA 0.156 63.293 63.100 0.062 0.000 0.765 19 P CB 0.791 32.604 31.700 0.188 0.000 0.828 20 I N 3.170 123.907 120.570 0.278 0.000 3.291 20 I HA 0.047 3.100 4.170 -1.860 0.000 0.279 20 I C 0.658 176.868 176.117 0.156 0.000 1.294 20 I CA 0.506 61.910 61.300 0.173 0.000 1.428 20 I CB 0.078 38.157 38.000 0.133 0.000 1.070 20 I HN 0.283 nan 8.210 nan 0.000 0.478 21 I N -0.029 120.662 120.570 0.201 0.000 2.545 21 I HA 0.625 3.679 4.170 -1.860 0.000 0.292 21 I C -0.171 176.075 176.117 0.214 0.000 1.040 21 I CA -0.486 60.886 61.300 0.120 0.000 1.068 21 I CB 1.615 39.600 38.000 -0.025 0.000 1.251 21 I HN -0.073 nan 8.210 nan 0.000 0.424 22 G N 5.931 114.770 108.800 0.064 0.000 2.733 22 G HA2 0.544 3.388 3.960 -1.860 0.000 0.288 22 G HA3 0.544 3.388 3.960 -1.860 0.000 0.288 22 G C -2.079 172.944 174.900 0.205 0.000 1.373 22 G CA -0.801 44.305 45.100 0.010 0.000 0.895 22 G HN 0.558 nan 8.290 nan 0.000 0.479 23 L N 1.452 122.758 121.223 0.139 0.000 2.265 23 L HA 0.679 3.903 4.340 -1.860 0.000 0.288 23 L C 0.874 177.779 176.870 0.059 0.000 1.058 23 L CA -0.167 54.671 54.840 -0.003 0.000 0.809 23 L CB 0.727 42.642 42.059 -0.241 0.000 1.179 23 L HN 0.643 nan 8.230 nan 0.000 0.429 24 G N 2.051 110.895 108.800 0.073 0.000 2.503 24 G HA2 0.413 3.257 3.960 -1.860 0.000 0.257 24 G HA3 0.413 3.257 3.960 -1.860 0.000 0.257 24 G C 0.378 175.357 174.900 0.131 0.000 1.214 24 G CA 0.284 45.445 45.100 0.102 0.000 0.839 24 G HN 0.782 nan 8.290 nan 0.000 0.559 25 T N -1.783 112.890 114.554 0.199 0.000 3.231 25 T HA 0.159 3.393 4.350 -1.860 0.000 0.292 25 T C 0.010 174.765 174.700 0.091 0.000 1.001 25 T CA -0.453 61.810 62.100 0.272 0.000 0.920 25 T CB -0.422 68.681 68.868 0.390 0.000 1.140 25 T HN 0.434 nan 8.240 nan 0.000 0.525 26 Y N 2.331 122.425 120.300 -0.345 0.000 2.442 26 Y HA 0.551 3.983 4.550 -1.864 0.000 0.330 26 Y C -0.084 175.519 175.900 -0.496 0.000 1.129 26 Y CA -0.238 57.433 58.100 -0.714 0.000 1.365 26 Y CB 0.720 38.546 38.460 -1.057 0.000 1.233 26 Y HN 0.235 nan 8.280 nan 0.000 0.529 27 S N 5.329 120.279 115.700 -1.250 0.000 2.546 27 S HA 0.206 3.560 4.470 -1.860 0.000 0.272 27 S C -1.443 172.534 174.600 -1.038 0.000 1.140 27 S CA -0.943 56.635 58.200 -1.037 0.000 0.920 27 S CB 0.798 63.664 63.200 -0.556 0.000 1.083 27 S HN 0.756 nan 8.310 nan 0.000 0.476 28 E N 4.027 123.788 120.200 -0.732 0.000 2.905 28 E HA -0.037 3.197 4.350 -1.860 0.000 0.240 28 E C -1.716 174.778 176.600 -0.177 0.000 0.990 28 E CA -0.605 55.613 56.400 -0.304 0.000 0.954 28 E CB 0.697 30.336 29.700 -0.102 0.000 0.908 28 E HN 0.384 nan 8.360 nan 0.000 0.532 29 P HA -0.148 nan 4.420 nan 0.000 0.215 29 P C 1.218 178.518 177.300 0.001 0.000 1.153 29 P CA 0.984 64.067 63.100 -0.029 0.000 0.853 29 P CB 0.352 32.073 31.700 0.035 0.000 0.788 30 K N -0.206 120.206 120.400 0.021 0.000 2.366 30 K HA 0.038 3.242 4.320 -1.860 0.000 0.198 30 K C 1.639 178.245 176.600 0.011 0.000 1.044 30 K CA 1.109 57.410 56.287 0.024 0.000 0.973 30 K CB -0.440 32.083 32.500 0.038 0.000 0.767 30 K HN 0.157 nan 8.250 nan 0.000 0.475 31 S N -0.523 115.174 115.700 -0.004 0.000 2.572 31 S HA 0.119 3.472 4.470 -1.860 0.000 0.228 31 S C 0.075 174.667 174.600 -0.015 0.000 0.963 31 S CA -0.543 57.652 58.200 -0.009 0.000 0.939 31 S CB 0.285 63.477 63.200 -0.013 0.000 0.804 31 S HN -0.087 nan 8.310 nan 0.000 0.480 32 T N 4.534 119.081 114.554 -0.012 0.000 2.809 32 T HA 0.554 3.788 4.350 -1.860 0.000 0.284 32 T C -2.897 171.815 174.700 0.021 0.000 0.992 32 T CA -1.208 60.899 62.100 0.011 0.000 0.957 32 T CB 1.526 70.402 68.868 0.013 0.000 0.942 32 T HN 0.141 nan 8.240 nan 0.000 0.439 33 P HA 0.135 nan 4.420 nan 0.000 0.266 33 P C -0.084 177.216 177.300 -0.001 0.000 1.195 33 P CA -0.454 62.651 63.100 0.008 0.000 0.768 33 P CB 0.495 32.196 31.700 0.002 0.000 0.838 34 K N 1.622 122.023 120.400 0.000 0.000 2.436 34 K HA 0.209 3.413 4.320 -1.860 0.000 0.275 34 K C 1.522 178.101 176.600 -0.034 0.000 0.999 34 K CA 0.968 57.254 56.287 -0.002 0.000 0.980 34 K CB -0.345 32.167 32.500 0.019 0.000 0.919 34 K HN 0.863 nan 8.250 nan 0.000 0.484 35 G N 1.218 109.978 108.800 -0.067 0.000 2.234 35 G HA2 -0.390 2.454 3.960 -1.860 0.000 0.260 35 G HA3 -0.390 2.454 3.960 -1.860 0.000 0.260 35 G C 1.101 175.896 174.900 -0.176 0.000 0.987 35 G CA 0.767 45.802 45.100 -0.109 0.000 0.625 35 G HN 0.665 nan 8.290 nan 0.000 0.532 36 A N -0.347 122.364 122.820 -0.183 0.000 1.933 36 A HA 0.086 3.290 4.320 -1.860 0.000 0.218 36 A C 2.725 179.898 177.584 -0.686 0.000 1.175 36 A CA 2.581 54.444 52.037 -0.289 0.000 0.628 36 A CB -1.111 17.821 19.000 -0.113 0.000 0.814 36 A HN 1.550 nan 8.150 nan 0.000 0.444 37 C N -0.747 118.153 119.300 -0.667 0.000 2.453 37 C HA 0.144 3.488 4.460 -1.860 0.000 0.277 37 C C 3.142 177.809 174.990 -0.539 0.000 1.262 37 C CA 1.179 59.666 59.018 -0.885 0.000 1.718 37 C CB -1.322 26.211 27.740 -0.346 0.000 2.031 37 C HN 0.686 nan 8.230 nan 0.000 0.480 38 A N -0.053 122.556 122.820 -0.351 0.000 1.892 38 A HA -0.181 3.023 4.320 -1.860 0.000 0.218 38 A C 2.319 179.762 177.584 -0.234 0.000 1.188 38 A CA 2.814 54.702 52.037 -0.248 0.000 0.631 38 A CB -1.483 17.404 19.000 -0.189 0.000 0.822 38 A HN 0.641 nan 8.150 nan 0.000 0.447 39 T N -0.054 114.350 114.554 -0.251 0.000 2.746 39 T HA -0.101 3.133 4.350 -1.860 0.000 0.267 39 T C 2.261 176.830 174.700 -0.219 0.000 1.039 39 T CA 1.701 63.681 62.100 -0.199 0.000 1.142 39 T CB -0.291 68.472 68.868 -0.174 0.000 0.866 39 T HN 0.511 nan 8.240 nan 0.000 0.444 40 S N 0.775 116.270 115.700 -0.342 0.000 2.368 40 S HA -0.058 3.296 4.470 -1.860 0.000 0.224 40 S C 2.313 176.773 174.600 -0.232 0.000 1.029 40 S CA 0.679 58.697 58.200 -0.304 0.000 0.988 40 S CB -0.434 62.473 63.200 -0.488 0.000 0.838 40 S HN 0.267 nan 8.310 nan 0.000 0.462 41 V N 2.138 121.910 119.914 -0.237 0.000 2.295 41 V HA -0.205 2.799 4.120 -1.860 0.000 0.246 41 V C 2.308 178.328 176.094 -0.124 0.000 1.049 41 V CA 1.635 63.843 62.300 -0.153 0.000 1.024 41 V CB -0.563 31.190 31.823 -0.117 0.000 0.648 41 V HN 0.425 nan 8.190 nan 0.000 0.447 42 K N -0.281 120.046 120.400 -0.121 0.000 2.032 42 K HA -0.171 3.032 4.320 -1.860 0.000 0.209 42 K C 2.075 178.628 176.600 -0.078 0.000 1.048 42 K CA 1.653 57.888 56.287 -0.087 0.000 0.927 42 K CB -0.511 31.938 32.500 -0.084 0.000 0.712 42 K HN 0.329 nan 8.250 nan 0.000 0.441 43 V N 1.319 121.177 119.914 -0.093 0.000 2.343 43 V HA -0.268 2.736 4.120 -1.860 0.000 0.247 43 V C 2.349 178.398 176.094 -0.074 0.000 1.051 43 V CA 2.018 64.276 62.300 -0.070 0.000 1.036 43 V CB -0.681 31.102 31.823 -0.066 0.000 0.654 43 V HN 0.385 nan 8.190 nan 0.000 0.451 44 A N -0.066 122.665 122.820 -0.148 0.000 1.902 44 A HA -0.178 3.026 4.320 -1.860 0.000 0.217 44 A C 2.172 179.741 177.584 -0.025 0.000 1.181 44 A CA 1.934 53.836 52.037 -0.225 0.000 0.623 44 A CB -0.530 18.106 19.000 -0.606 0.000 0.818 44 A HN 0.511 nan 8.150 nan 0.000 0.443 45 I N -0.108 120.444 120.570 -0.031 0.000 2.226 45 I HA -0.240 2.814 4.170 -1.860 0.000 0.245 45 I C 1.824 177.939 176.117 -0.004 0.000 1.100 45 I CA 1.453 62.763 61.300 0.016 0.000 1.374 45 I CB -0.478 37.529 38.000 0.012 0.000 1.057 45 I HN 0.237 nan 8.210 nan 0.000 0.413 46 D N 0.451 120.840 120.400 -0.018 0.000 2.149 46 D HA -0.152 3.371 4.640 -1.860 0.000 0.198 46 D C 2.194 178.478 176.300 -0.027 0.000 0.990 46 D CA 1.544 55.535 54.000 -0.015 0.000 0.839 46 D CB -0.354 40.438 40.800 -0.014 0.000 0.948 46 D HN 0.278 nan 8.370 nan 0.000 0.460 47 T N -1.171 113.356 114.554 -0.045 0.000 2.915 47 T HA 0.110 3.344 4.350 -1.860 0.000 0.269 47 T C 1.571 176.068 174.700 -0.339 0.000 1.071 47 T CA 1.496 63.532 62.100 -0.107 0.000 1.132 47 T CB 0.165 69.013 68.868 -0.032 0.000 0.878 47 T HN 0.387 nan 8.240 nan 0.000 0.479 48 G N -0.709 107.876 108.800 -0.360 0.000 2.425 48 G HA2 -0.114 2.730 3.960 -1.860 0.000 0.177 48 G HA3 -0.114 2.730 3.960 -1.860 0.000 0.177 48 G C -0.165 174.527 174.900 -0.347 0.000 0.999 48 G CA -0.787 44.062 45.100 -0.418 0.000 0.723 48 G HN 0.405 nan 8.290 nan 0.000 0.491 49 Y N 1.099 121.120 120.300 -0.464 0.000 2.497 49 Y HA 0.573 3.995 4.550 -1.880 0.000 0.334 49 Y C 1.657 177.634 175.900 0.127 0.000 1.199 49 Y CA -0.041 58.047 58.100 -0.021 0.000 1.425 49 Y CB 0.679 39.147 38.460 0.014 0.000 1.291 49 Y HN -0.039 nan 8.280 nan 0.000 0.562 50 R N 0.944 121.698 120.500 0.423 0.000 2.549 50 R HA 0.088 3.312 4.340 -1.860 0.000 0.344 50 R C -0.756 175.786 176.300 0.404 0.000 0.979 50 R CA -0.087 56.203 56.100 0.317 0.000 1.140 50 R CB 0.020 30.447 30.300 0.211 0.000 1.377 50 R HN 0.802 nan 8.270 nan 0.000 0.541 51 H N 0.252 119.527 119.070 0.341 0.000 2.589 51 H HA 0.451 4.119 4.556 -1.479 0.000 0.351 51 H C -1.009 174.523 175.328 0.339 0.000 1.074 51 H CA -0.720 55.537 56.048 0.350 0.000 1.203 51 H CB 1.415 31.322 29.762 0.241 0.000 1.558 51 H HN -0.189 nan 8.280 nan 0.000 0.522 52 I N 4.141 125.074 120.570 0.606 0.000 2.498 52 I HA 0.129 3.183 4.170 -1.860 0.000 0.290 52 I C -0.583 175.792 176.117 0.431 0.000 1.032 52 I CA -0.553 60.993 61.300 0.410 0.000 1.073 52 I CB 1.543 39.780 38.000 0.396 0.000 1.251 52 I HN 0.738 nan 8.210 nan 0.000 0.426 53 D N 3.795 124.347 120.400 0.253 0.000 2.303 53 D HA 0.703 4.227 4.640 -1.860 0.000 0.236 53 D C -0.015 176.438 176.300 0.255 0.000 1.068 53 D CA -0.081 54.034 54.000 0.191 0.000 0.830 53 D CB 1.636 42.536 40.800 0.167 0.000 1.109 53 D HN 0.795 nan 8.370 nan 0.000 0.496 54 G N 1.410 110.299 108.800 0.149 0.000 2.827 54 G HA2 0.835 3.679 3.960 -1.860 0.000 0.296 54 G HA3 0.835 3.679 3.960 -1.860 0.000 0.296 54 G C -1.584 173.241 174.900 -0.125 0.000 1.362 54 G CA -0.502 44.755 45.100 0.262 0.000 0.809 54 G HN 0.768 nan 8.290 nan 0.000 0.522 55 A N -1.898 120.710 122.820 -0.353 0.000 2.582 55 A HA 0.533 3.737 4.320 -1.860 0.000 0.297 55 A C -0.178 177.266 177.584 -0.232 0.000 1.059 55 A CA -0.315 51.435 52.037 -0.477 0.000 0.705 55 A CB 0.469 18.802 19.000 -1.112 0.000 1.279 55 A HN 1.421 nan 8.150 nan 0.000 0.404 56 Y N 2.441 122.684 120.300 -0.095 0.000 2.207 56 Y HA -0.215 3.217 4.550 -1.863 0.000 0.287 56 Y C 1.887 177.768 175.900 -0.031 0.000 1.156 56 Y CA 2.874 60.970 58.100 -0.008 0.000 1.182 56 Y CB -0.100 38.389 38.460 0.049 0.000 0.979 56 Y HN 0.688 nan 8.280 nan 0.000 0.521 57 I N -3.118 117.402 120.570 -0.084 0.000 3.291 57 I HA -0.157 2.897 4.170 -1.860 0.000 0.279 57 I C 0.961 177.104 176.117 0.042 0.000 1.294 57 I CA 0.778 61.997 61.300 -0.135 0.000 1.428 57 I CB -0.727 37.055 38.000 -0.363 0.000 1.070 57 I HN 0.002 nan 8.210 nan 0.000 0.478 58 Y N 1.800 122.077 120.300 -0.037 0.000 2.616 58 Y HA 0.077 3.508 4.550 -1.865 0.000 0.296 58 Y C 1.443 177.323 175.900 -0.034 0.000 1.154 58 Y CA -0.310 57.816 58.100 0.043 0.000 1.325 58 Y CB -0.970 37.552 38.460 0.103 0.000 1.007 58 Y HN 0.462 nan 8.280 nan 0.000 0.542 59 Q N -0.531 119.275 119.800 0.010 0.000 2.374 59 Q HA -0.251 2.973 4.340 -1.860 0.000 0.218 59 Q C -0.075 175.931 176.000 0.010 0.000 0.691 59 Q CA 0.962 56.726 55.803 -0.064 0.000 1.340 59 Q CB -1.885 26.854 28.738 0.002 0.000 1.498 59 Q HN 0.671 nan 8.270 nan 0.000 0.739 60 N N -1.181 117.528 118.700 0.015 0.000 2.240 60 N HA 0.121 3.745 4.740 -1.860 0.000 0.240 60 N C 0.576 176.006 175.510 -0.133 0.000 1.277 60 N CA 0.031 53.037 53.050 -0.073 0.000 0.873 60 N CB 0.265 38.732 38.487 -0.034 0.000 1.222 60 N HN 0.201 nan 8.380 nan 0.000 0.507 61 E N 0.618 120.802 120.200 -0.028 0.000 2.204 61 E HA -0.235 2.999 4.350 -1.860 0.000 0.195 61 E C 1.370 177.930 176.600 -0.066 0.000 0.990 61 E CA 1.162 57.554 56.400 -0.012 0.000 0.821 61 E CB -0.064 29.687 29.700 0.084 0.000 0.750 61 E HN 0.622 nan 8.360 nan 0.000 0.477 62 H N -0.456 118.588 119.070 -0.043 0.000 2.428 62 H HA -0.001 3.440 4.556 -1.858 0.000 0.296 62 H C 1.383 176.672 175.328 -0.065 0.000 1.062 62 H CA 1.055 57.075 56.048 -0.048 0.000 1.350 62 H CB -0.146 29.598 29.762 -0.030 0.000 1.403 62 H HN 0.255 nan 8.280 nan 0.000 0.533 63 E N 0.976 120.715 120.200 -0.769 0.000 2.106 63 E HA -0.066 3.168 4.350 -1.860 0.000 0.192 63 E C 2.555 179.003 176.600 -0.253 0.000 0.984 63 E CA 1.007 57.135 56.400 -0.454 0.000 0.806 63 E CB 0.156 29.578 29.700 -0.462 0.000 0.750 63 E HN 0.237 nan 8.360 nan 0.000 0.458 64 V N 1.227 121.011 119.914 -0.217 0.000 2.287 64 V HA -0.252 2.752 4.120 -1.860 0.000 0.248 64 V C 2.425 178.400 176.094 -0.199 0.000 1.053 64 V CA 2.170 64.366 62.300 -0.172 0.000 1.027 64 V CB -1.076 30.652 31.823 -0.157 0.000 0.646 64 V HN 0.414 nan 8.190 nan 0.000 0.447 65 G N -0.798 107.876 108.800 -0.211 0.000 2.418 65 G HA2 -0.232 2.612 3.960 -1.860 0.000 0.217 65 G HA3 -0.232 2.612 3.960 -1.860 0.000 0.217 65 G C 1.417 176.244 174.900 -0.121 0.000 1.158 65 G CA 0.899 45.891 45.100 -0.180 0.000 0.771 65 G HN 0.589 nan 8.290 nan 0.000 0.545 66 E N 0.578 120.717 120.200 -0.101 0.000 2.070 66 E HA -0.147 3.087 4.350 -1.860 0.000 0.197 66 E C 2.908 179.458 176.600 -0.082 0.000 1.004 66 E CA 1.067 57.422 56.400 -0.075 0.000 0.805 66 E CB -0.217 29.441 29.700 -0.069 0.000 0.744 66 E HN 0.433 nan 8.360 nan 0.000 0.451 67 A N 0.989 123.747 122.820 -0.104 0.000 1.897 67 A HA -0.118 3.086 4.320 -1.860 0.000 0.215 67 A C 2.196 179.736 177.584 -0.074 0.000 1.181 67 A CA 0.896 52.877 52.037 -0.092 0.000 0.620 67 A CB -0.511 18.422 19.000 -0.111 0.000 0.821 67 A HN 0.120 nan 8.150 nan 0.000 0.443 68 I N -0.739 119.780 120.570 -0.084 0.000 2.226 68 I HA -0.285 2.769 4.170 -1.860 0.000 0.245 68 I C 2.796 178.876 176.117 -0.061 0.000 1.100 68 I CA 1.395 62.655 61.300 -0.066 0.000 1.374 68 I CB -0.323 37.622 38.000 -0.092 0.000 1.057 68 I HN 0.290 nan 8.210 nan 0.000 0.413 69 R N 0.351 120.808 120.500 -0.072 0.000 2.081 69 R HA -0.215 3.009 4.340 -1.860 0.000 0.235 69 R C 2.243 178.518 176.300 -0.042 0.000 1.131 69 R CA 1.597 57.662 56.100 -0.058 0.000 0.960 69 R CB -0.340 29.924 30.300 -0.060 0.000 0.856 69 R HN 0.426 nan 8.270 nan 0.000 0.436 70 E N 0.942 121.116 120.200 -0.043 0.000 2.058 70 E HA -0.196 3.037 4.350 -1.860 0.000 0.194 70 E C 1.575 178.159 176.600 -0.028 0.000 0.997 70 E CA 1.228 57.608 56.400 -0.035 0.000 0.801 70 E CB 0.230 29.906 29.700 -0.040 0.000 0.746 70 E HN 0.060 nan 8.360 nan 0.000 0.450 71 K N 0.183 120.566 120.400 -0.028 0.000 2.211 71 K HA -0.083 3.121 4.320 -1.860 0.000 0.203 71 K C 2.124 178.718 176.600 -0.011 0.000 1.050 71 K CA 0.755 57.032 56.287 -0.018 0.000 0.945 71 K CB -0.078 32.413 32.500 -0.014 0.000 0.732 71 K HN 0.356 nan 8.250 nan 0.000 0.451 72 I N 0.701 121.261 120.570 -0.015 0.000 2.333 72 I HA -0.179 2.875 4.170 -1.860 0.000 0.246 72 I C 2.393 178.505 176.117 -0.009 0.000 1.106 72 I CA 0.732 62.026 61.300 -0.010 0.000 1.411 72 I CB -0.314 37.676 38.000 -0.016 0.000 1.082 72 I HN 0.002 nan 8.210 nan 0.000 0.420 73 A N 1.333 124.144 122.820 -0.014 0.000 1.940 73 A HA -0.230 2.974 4.320 -1.860 0.000 0.219 73 A C 2.086 179.665 177.584 -0.009 0.000 1.176 73 A CA 1.962 53.992 52.037 -0.012 0.000 0.631 73 A CB -0.665 18.325 19.000 -0.016 0.000 0.814 73 A HN 0.660 nan 8.150 nan 0.000 0.446 74 E N -1.788 118.406 120.200 -0.009 0.000 2.489 74 E HA 0.349 3.583 4.350 -1.860 0.000 0.193 74 E C 0.990 177.588 176.600 -0.003 0.000 1.057 74 E CA 0.460 56.855 56.400 -0.007 0.000 0.866 74 E CB -0.283 29.412 29.700 -0.009 0.000 0.916 74 E HN 0.794 nan 8.360 nan 0.000 0.500 75 G N 2.223 111.022 108.800 -0.001 0.000 2.141 75 G HA2 -0.392 2.452 3.960 -1.860 0.000 0.242 75 G HA3 -0.392 2.452 3.960 -1.860 0.000 0.242 75 G C 0.834 175.737 174.900 0.006 0.000 0.982 75 G CA 0.480 45.582 45.100 0.003 0.000 0.662 75 G HN 0.342 nan 8.290 nan 0.000 0.527 76 K N -0.008 120.395 120.400 0.005 0.000 2.097 76 K HA 0.222 3.426 4.320 -1.860 0.000 0.206 76 K C 1.197 177.806 176.600 0.015 0.000 1.049 76 K CA 1.996 58.288 56.287 0.008 0.000 0.933 76 K CB -0.041 32.462 32.500 0.005 0.000 0.717 76 K HN 1.145 nan 8.250 nan 0.000 0.442 77 V N -1.897 118.026 119.914 0.016 0.000 3.114 77 V HA 0.516 3.520 4.120 -1.860 0.000 0.308 77 V C -0.901 175.206 176.094 0.022 0.000 1.168 77 V CA -1.415 60.900 62.300 0.024 0.000 1.015 77 V CB 1.814 33.658 31.823 0.036 0.000 1.050 77 V HN 0.014 nan 8.190 nan 0.000 0.433 78 R N 0.401 120.918 120.500 0.029 0.000 2.549 78 R HA 0.537 3.760 4.340 -1.860 0.000 0.267 78 R C 1.129 177.453 176.300 0.039 0.000 1.045 78 R CA -0.772 55.346 56.100 0.030 0.000 1.115 78 R CB 0.735 31.055 30.300 0.033 0.000 1.121 78 R HN 0.833 nan 8.270 nan 0.000 0.543 79 R N 1.543 122.066 120.500 0.039 0.000 2.091 79 R HA -0.182 3.042 4.340 -1.860 0.000 0.238 79 R C 1.052 177.405 176.300 0.089 0.000 1.136 79 R CA 2.024 58.148 56.100 0.040 0.000 0.959 79 R CB -0.211 30.115 30.300 0.044 0.000 0.856 79 R HN 0.659 nan 8.270 nan 0.000 0.437 80 E N 0.379 120.647 120.200 0.112 0.000 2.333 80 E HA -0.124 3.110 4.350 -1.860 0.000 0.198 80 E C 0.988 177.655 176.600 0.113 0.000 1.007 80 E CA 1.364 57.842 56.400 0.130 0.000 0.845 80 E CB -0.127 29.627 29.700 0.089 0.000 0.766 80 E HN 0.459 nan 8.360 nan 0.000 0.507 81 D N -0.130 120.324 120.400 0.090 0.000 2.348 81 D HA 0.025 3.548 4.640 -1.860 0.000 0.211 81 D C 0.251 176.625 176.300 0.123 0.000 0.998 81 D CA 0.319 54.371 54.000 0.087 0.000 0.873 81 D CB 0.514 41.351 40.800 0.061 0.000 0.925 81 D HN 0.146 nan 8.370 nan 0.000 0.524 82 I N 0.771 121.420 120.570 0.132 0.000 2.412 82 I HA 0.243 3.297 4.170 -1.860 0.000 0.296 82 I C -0.565 175.686 176.117 0.223 0.000 0.987 82 I CA -0.777 60.626 61.300 0.171 0.000 1.180 82 I CB 1.422 39.487 38.000 0.110 0.000 1.340 82 I HN -0.235 nan 8.210 nan 0.000 0.455 83 F N 7.823 127.850 119.950 0.128 0.000 2.382 83 F HA 0.364 4.734 4.527 -0.262 0.000 0.361 83 F C -0.976 174.928 175.800 0.173 0.000 1.109 83 F CA -0.702 57.352 58.000 0.091 0.000 1.031 83 F CB 0.787 39.770 39.000 -0.028 0.000 1.234 83 F HN 0.338 nan 8.300 nan 0.000 0.445 84 Y N 6.557 126.806 120.300 -0.085 0.000 2.341 84 Y HA 0.516 3.953 4.550 -1.855 0.000 0.337 84 Y C -1.013 174.851 175.900 -0.060 0.000 1.014 84 Y CA -1.396 56.721 58.100 0.027 0.000 1.111 84 Y CB 1.084 39.525 38.460 -0.031 0.000 1.194 84 Y HN 0.724 nan 8.280 nan 0.000 0.462 85 C N 6.461 125.335 119.300 -0.709 0.000 2.281 85 C HA 0.930 4.274 4.460 -1.860 0.000 0.325 85 C C 0.424 174.898 174.990 -0.860 0.000 1.282 85 C CA 0.146 58.863 59.018 -0.502 0.000 1.640 85 C CB -0.915 26.837 27.740 0.020 0.000 2.288 85 C HN 1.098 nan 8.230 nan 0.000 0.507 86 G N 4.393 112.971 108.800 -0.369 0.000 2.644 86 G HA2 0.740 3.583 3.960 -1.860 0.000 0.307 86 G HA3 0.740 3.583 3.960 -1.860 0.000 0.307 86 G C -1.673 173.249 174.900 0.037 0.000 1.250 86 G CA -0.556 44.535 45.100 -0.013 0.000 0.996 86 G HN 0.805 nan 8.290 nan 0.000 0.489 87 K N -0.313 120.081 120.400 -0.011 0.000 2.498 87 K HA 0.354 3.558 4.320 -1.860 0.000 0.254 87 K C -1.673 174.800 176.600 -0.212 0.000 0.933 87 K CA -0.885 55.258 56.287 -0.239 0.000 0.806 87 K CB 2.928 35.363 32.500 -0.107 0.000 1.301 87 K HN 0.291 nan 8.250 nan 0.000 0.432 88 L N 3.738 124.712 121.223 -0.415 0.000 2.282 88 L HA 0.256 3.480 4.340 -1.860 0.000 0.287 88 L C -0.385 176.585 176.870 0.166 0.000 1.075 88 L CA -0.156 54.603 54.840 -0.136 0.000 0.839 88 L CB 0.150 42.037 42.059 -0.288 0.000 1.219 88 L HN 0.630 nan 8.230 nan 0.000 0.434 89 W N 5.045 126.342 121.300 -0.005 0.000 2.126 89 W HA 0.244 3.785 4.660 -1.864 0.000 0.346 89 W C 0.978 177.351 176.519 -0.243 0.000 1.279 89 W CA -0.294 56.998 57.345 -0.088 0.000 1.259 89 W CB 1.303 30.707 29.460 -0.094 0.000 1.133 89 W HN 0.783 nan 8.180 nan 0.000 0.592 90 A N 1.780 123.490 122.820 -1.851 0.000 2.009 90 A HA -0.311 2.893 4.320 -1.860 0.000 0.222 90 A C 1.779 178.528 177.584 -1.391 0.000 1.175 90 A CA 2.765 53.465 52.037 -2.229 0.000 0.651 90 A CB -1.447 15.721 19.000 -3.054 0.000 0.815 90 A HN 0.725 nan 8.150 nan 0.000 0.459 91 T N -3.269 110.772 114.554 -0.854 0.000 3.215 91 T HA 0.094 3.328 4.350 -1.860 0.000 0.254 91 T C 0.668 175.269 174.700 -0.166 0.000 1.149 91 T CA 0.754 62.687 62.100 -0.278 0.000 1.042 91 T CB -0.359 68.535 68.868 0.042 0.000 0.966 91 T HN 0.525 nan 8.240 nan 0.000 0.534 92 N N 0.243 118.848 118.700 -0.159 0.000 2.377 92 N HA 0.097 3.720 4.740 -1.860 0.000 0.259 92 N C -0.151 175.444 175.510 0.142 0.000 1.332 92 N CA -0.096 52.965 53.050 0.020 0.000 0.877 92 N CB 0.507 39.045 38.487 0.084 0.000 1.299 92 N HN 0.311 nan 8.380 nan 0.000 0.501 93 H N 0.027 119.008 119.070 -0.148 0.000 2.551 93 H HA 0.176 3.616 4.556 -1.860 0.000 0.266 93 H C 0.714 176.004 175.328 -0.064 0.000 0.964 93 H CA -0.034 55.951 56.048 -0.105 0.000 1.180 93 H CB 0.332 30.016 29.762 -0.131 0.000 1.408 93 H HN -0.094 nan 8.280 nan 0.000 0.563 94 V N 3.577 123.501 119.914 0.016 0.000 2.509 94 V HA -0.057 2.947 4.120 -1.860 0.000 0.297 94 V C -1.129 174.978 176.094 0.021 0.000 1.014 94 V CA -0.483 61.819 62.300 0.003 0.000 1.127 94 V CB 1.161 32.953 31.823 -0.052 0.000 0.925 94 V HN 0.220 nan 8.190 nan 0.000 0.480 95 P HA -0.165 nan 4.420 nan 0.000 0.216 95 P C 1.349 178.654 177.300 0.009 0.000 1.154 95 P CA 1.121 64.233 63.100 0.020 0.000 0.865 95 P CB 0.254 31.971 31.700 0.028 0.000 0.789 96 E N -1.579 118.627 120.200 0.011 0.000 2.333 96 E HA -0.110 3.124 4.350 -1.860 0.000 0.198 96 E C 1.773 178.373 176.600 -0.001 0.000 1.007 96 E CA 1.079 57.481 56.400 0.004 0.000 0.845 96 E CB -0.723 28.982 29.700 0.008 0.000 0.766 96 E HN 0.339 nan 8.360 nan 0.000 0.507 97 M N -0.761 118.839 119.600 0.001 0.000 2.510 97 M HA 0.001 3.365 4.480 -1.860 0.000 0.256 97 M C 1.640 177.946 176.300 0.010 0.000 1.132 97 M CA 0.213 55.514 55.300 0.000 0.000 1.105 97 M CB 0.469 33.068 32.600 -0.001 0.000 1.375 97 M HN 0.003 nan 8.290 nan 0.000 0.477 98 V N 0.670 120.592 119.914 0.013 0.000 2.261 98 V HA -0.270 2.733 4.120 -1.860 0.000 0.246 98 V C 2.388 178.496 176.094 0.022 0.000 1.047 98 V CA 2.077 64.397 62.300 0.034 0.000 1.015 98 V CB -0.703 31.126 31.823 0.011 0.000 0.642 98 V HN 0.484 nan 8.190 nan 0.000 0.446 99 R N 0.492 120.982 120.500 -0.017 0.000 2.075 99 R HA -0.113 3.110 4.340 -1.860 0.000 0.232 99 R C -0.121 176.144 176.300 -0.059 0.000 1.126 99 R CA 1.690 57.760 56.100 -0.050 0.000 0.963 99 R CB -1.291 28.977 30.300 -0.053 0.000 0.858 99 R HN 0.424 nan 8.270 nan 0.000 0.435 100 P HA -0.099 nan 4.420 nan 0.000 0.218 100 P C 0.786 178.046 177.300 -0.065 0.000 1.148 100 P CA 1.608 64.677 63.100 -0.051 0.000 0.822 100 P CB -0.038 31.640 31.700 -0.036 0.000 0.784 101 T N -0.149 114.381 114.554 -0.041 0.000 2.737 101 T HA -0.122 3.112 4.350 -1.860 0.000 0.265 101 T C 1.659 176.325 174.700 -0.057 0.000 1.038 101 T CA 0.919 62.995 62.100 -0.040 0.000 1.144 101 T CB -0.910 67.986 68.868 0.046 0.000 0.866 101 T HN 0.006 nan 8.240 nan 0.000 0.434 102 L N 1.592 122.758 121.223 -0.096 0.000 2.017 102 L HA -0.052 3.172 4.340 -1.860 0.000 0.208 102 L C 2.253 178.982 176.870 -0.235 0.000 1.073 102 L CA 1.819 56.450 54.840 -0.348 0.000 0.745 102 L CB -0.794 40.926 42.059 -0.564 0.000 0.894 102 L HN 0.256 nan 8.230 nan 0.000 0.432 103 E N -0.745 119.359 120.200 -0.159 0.000 2.118 103 E HA -0.276 2.958 4.350 -1.860 0.000 0.195 103 E C 2.290 178.829 176.600 -0.101 0.000 0.992 103 E CA 1.178 57.508 56.400 -0.117 0.000 0.804 103 E CB -0.293 29.355 29.700 -0.086 0.000 0.741 103 E HN 0.386 nan 8.360 nan 0.000 0.458 104 R N 0.628 121.059 120.500 -0.115 0.000 2.081 104 R HA -0.135 3.088 4.340 -1.860 0.000 0.235 104 R C 2.059 178.308 176.300 -0.085 0.000 1.131 104 R CA 1.773 57.800 56.100 -0.122 0.000 0.960 104 R CB -0.545 29.626 30.300 -0.215 0.000 0.856 104 R HN 0.112 nan 8.270 nan 0.000 0.436 105 T N 1.831 116.336 114.554 -0.082 0.000 2.746 105 T HA -0.045 3.189 4.350 -1.860 0.000 0.267 105 T C 1.895 176.584 174.700 -0.018 0.000 1.039 105 T CA 1.238 63.349 62.100 0.019 0.000 1.142 105 T CB -0.087 68.823 68.868 0.071 0.000 0.866 105 T HN 0.190 nan 8.240 nan 0.000 0.444 106 L N 0.349 121.527 121.223 -0.075 0.000 2.042 106 L HA -0.121 3.103 4.340 -1.860 0.000 0.210 106 L C 2.828 179.663 176.870 -0.059 0.000 1.076 106 L CA 1.510 56.302 54.840 -0.080 0.000 0.749 106 L CB -0.477 41.527 42.059 -0.091 0.000 0.893 106 L HN 0.185 nan 8.230 nan 0.000 0.432 107 R N -0.800 119.674 120.500 -0.043 0.000 2.115 107 R HA -0.092 3.132 4.340 -1.860 0.000 0.230 107 R C 2.234 178.532 176.300 -0.004 0.000 1.111 107 R CA 0.890 56.974 56.100 -0.026 0.000 0.976 107 R CB -0.329 29.957 30.300 -0.023 0.000 0.870 107 R HN 0.176 nan 8.270 nan 0.000 0.445 108 V N 1.300 121.230 119.914 0.025 0.000 2.358 108 V HA -0.185 2.818 4.120 -1.860 0.000 0.246 108 V C 2.160 178.270 176.094 0.026 0.000 1.047 108 V CA 1.540 63.884 62.300 0.073 0.000 1.035 108 V CB -0.282 31.650 31.823 0.181 0.000 0.658 108 V HN 0.271 nan 8.190 nan 0.000 0.452 109 L N -0.961 120.241 121.223 -0.035 0.000 2.217 109 L HA -0.082 3.142 4.340 -1.860 0.000 0.211 109 L C 1.231 178.042 176.870 -0.098 0.000 1.107 109 L CA 0.771 55.541 54.840 -0.117 0.000 0.783 109 L CB -0.458 41.475 42.059 -0.210 0.000 0.919 109 L HN 0.424 nan 8.230 nan 0.000 0.442 110 Q N 0.168 119.928 119.800 -0.068 0.000 2.463 110 Q HA -0.182 3.042 4.340 -1.860 0.000 0.299 110 Q C -0.843 175.107 176.000 -0.084 0.000 1.353 110 Q CA 0.334 56.101 55.803 -0.060 0.000 0.828 110 Q CB -1.569 27.143 28.738 -0.044 0.000 1.157 110 Q HN 0.431 nan 8.270 nan 0.000 0.436 111 L N -1.145 120.013 121.223 -0.109 0.000 2.323 111 L HA 0.378 3.602 4.340 -1.860 0.000 0.265 111 L C 0.857 177.663 176.870 -0.107 0.000 1.012 111 L CA -1.013 53.743 54.840 -0.141 0.000 0.820 111 L CB 1.249 43.169 42.059 -0.232 0.000 1.334 111 L HN -0.072 nan 8.230 nan 0.000 0.427 112 D N -0.236 120.119 120.400 -0.075 0.000 2.277 112 D HA 0.009 3.533 4.640 -1.860 0.000 0.208 112 D C -0.637 175.730 176.300 0.111 0.000 0.962 112 D CA 1.411 55.431 54.000 0.033 0.000 0.865 112 D CB 0.237 41.124 40.800 0.144 0.000 0.939 112 D HN 0.408 nan 8.370 nan 0.000 0.510 113 Y N -2.241 118.016 120.300 -0.071 0.000 2.656 113 Y HA 0.473 3.898 4.550 -1.875 0.000 0.334 113 Y C -0.994 174.864 175.900 -0.070 0.000 1.179 113 Y CA -1.807 56.240 58.100 -0.088 0.000 1.050 113 Y CB 0.734 39.141 38.460 -0.090 0.000 1.308 113 Y HN -0.238 nan 8.280 nan 0.000 0.456 114 V N -1.316 118.606 119.914 0.012 0.000 2.732 114 V HA 0.526 3.530 4.120 -1.860 0.000 0.310 114 V C -0.363 175.755 176.094 0.039 0.000 1.053 114 V CA -0.419 61.869 62.300 -0.021 0.000 0.957 114 V CB 1.859 33.714 31.823 0.053 0.000 1.018 114 V HN 0.936 nan 8.190 nan 0.000 0.452 115 D N 1.494 121.794 120.400 -0.167 0.000 2.162 115 D HA 0.159 3.683 4.640 -1.860 0.000 0.203 115 D C 0.113 176.134 176.300 -0.464 0.000 0.967 115 D CA 1.319 55.083 54.000 -0.395 0.000 0.840 115 D CB 0.188 40.368 40.800 -1.034 0.000 0.972 115 D HN 0.474 nan 8.370 nan 0.000 0.482 116 L N -0.364 120.616 121.223 -0.404 0.000 2.464 116 L HA 0.436 3.660 4.340 -1.860 0.000 0.266 116 L C -2.160 174.719 176.870 0.014 0.000 0.965 116 L CA -1.097 53.651 54.840 -0.154 0.000 0.833 116 L CB 1.693 43.711 42.059 -0.068 0.000 1.296 116 L HN -0.161 nan 8.230 nan 0.000 0.405 117 Y N 5.860 126.099 120.300 -0.101 0.000 2.361 117 Y HA 0.759 4.187 4.550 -1.869 0.000 0.337 117 Y C -0.695 175.172 175.900 -0.056 0.000 0.965 117 Y CA -1.281 56.768 58.100 -0.085 0.000 1.091 117 Y CB 1.494 39.898 38.460 -0.094 0.000 1.182 117 Y HN 0.626 nan 8.280 nan 0.000 0.450 118 I N 3.783 124.153 120.570 -0.334 0.000 2.828 118 I HA 0.576 3.629 4.170 -1.860 0.000 0.302 118 I C -1.019 174.909 176.117 -0.316 0.000 1.101 118 I CA -1.201 59.965 61.300 -0.224 0.000 1.031 118 I CB 2.482 40.430 38.000 -0.086 0.000 1.231 118 I HN 0.456 nan 8.210 nan 0.000 0.427 119 I N 3.469 123.923 120.570 -0.192 0.000 2.505 119 I HA 0.034 3.088 4.170 -1.860 0.000 0.287 119 I C 1.293 177.415 176.117 0.008 0.000 1.104 119 I CA 0.377 61.598 61.300 -0.132 0.000 1.387 119 I CB 0.853 38.823 38.000 -0.051 0.000 1.404 119 I HN 0.857 nan 8.210 nan 0.000 0.528 120 E N 5.652 125.893 120.200 0.067 0.000 2.072 120 E HA -0.102 3.132 4.350 -1.860 0.000 0.191 120 E C 0.165 176.882 176.600 0.195 0.000 0.985 120 E CA 0.884 57.374 56.400 0.150 0.000 0.801 120 E CB 0.464 30.340 29.700 0.293 0.000 0.750 120 E HN 0.579 nan 8.360 nan 0.000 0.452 121 V N -3.827 116.156 119.914 0.115 0.000 3.078 121 V HA 0.358 3.362 4.120 -1.860 0.000 0.311 121 V C -2.360 173.738 176.094 0.007 0.000 1.138 121 V CA -1.615 60.696 62.300 0.018 0.000 1.007 121 V CB 1.729 33.405 31.823 -0.245 0.000 1.045 121 V HN -0.140 nan 8.190 nan 0.000 0.432 122 P HA 0.046 nan 4.420 nan 0.000 0.230 122 P C 0.376 177.436 177.300 -0.400 0.000 1.158 122 P CA 0.698 63.518 63.100 -0.468 0.000 0.769 122 P CB 0.095 31.253 31.700 -0.903 0.000 0.807 123 M N 0.127 119.351 119.600 -0.626 0.000 2.249 123 M HA 0.426 3.790 4.480 -1.860 0.000 0.351 123 M C 0.389 176.151 176.300 -0.897 0.000 1.180 123 M CA -0.517 54.198 55.300 -0.975 0.000 1.127 123 M CB 1.125 32.762 32.600 -1.606 0.000 1.546 123 M HN -0.187 nan 8.290 nan 0.000 0.461 124 A N 3.736 126.306 122.820 -0.418 0.000 2.292 124 A HA 0.827 4.031 4.320 -1.860 0.000 0.319 124 A C -1.004 176.634 177.584 0.091 0.000 1.206 124 A CA -0.571 51.264 52.037 -0.337 0.000 0.835 124 A CB 0.401 19.421 19.000 0.033 0.000 1.164 124 A HN 0.812 nan 8.150 nan 0.000 0.505 125 F N 0.529 120.283 119.950 -0.327 0.000 2.557 125 F HA 0.428 3.841 4.527 -1.857 0.000 0.336 125 F C 0.719 176.526 175.800 0.011 0.000 1.058 125 F CA -1.306 56.649 58.000 -0.074 0.000 0.988 125 F CB 1.630 40.546 39.000 -0.139 0.000 1.275 125 F HN 0.607 nan 8.300 nan 0.000 0.488 126 K N 2.990 123.593 120.400 0.338 0.000 2.453 126 K HA 0.090 3.293 4.320 -1.860 0.000 0.280 126 K C -2.570 174.098 176.600 0.113 0.000 1.045 126 K CA -1.042 55.379 56.287 0.223 0.000 1.059 126 K CB 0.283 32.913 32.500 0.217 0.000 0.901 126 K HN 0.036 nan 8.250 nan 0.000 0.475 127 P HA 0.090 nan 4.420 nan 0.000 0.263 127 P C -0.305 177.028 177.300 0.056 0.000 1.195 127 P CA -0.015 63.077 63.100 -0.014 0.000 0.762 127 P CB 1.285 32.938 31.700 -0.079 0.000 0.799 128 G N 1.966 110.815 108.800 0.082 0.000 2.494 128 G HA2 0.203 3.047 3.960 -1.860 0.000 0.308 128 G HA3 0.203 3.047 3.960 -1.860 0.000 0.308 128 G C -0.920 174.045 174.900 0.108 0.000 1.263 128 G CA -0.482 44.675 45.100 0.096 0.000 0.840 128 G HN 0.237 nan 8.290 nan 0.000 0.479 129 D N -0.350 120.116 120.400 0.110 0.000 2.363 129 D HA 0.309 3.833 4.640 -1.860 0.000 0.214 129 D C 0.001 176.384 176.300 0.138 0.000 1.093 129 D CA 0.166 54.235 54.000 0.115 0.000 0.837 129 D CB 1.010 41.865 40.800 0.092 0.000 0.948 129 D HN 0.229 nan 8.370 nan 0.000 0.507 130 E N 0.162 120.458 120.200 0.161 0.000 2.158 130 E HA 0.311 3.545 4.350 -1.860 0.000 0.271 130 E C 0.580 177.325 176.600 0.242 0.000 0.911 130 E CA -0.388 56.129 56.400 0.196 0.000 0.767 130 E CB 1.028 30.849 29.700 0.202 0.000 1.120 130 E HN -0.053 nan 8.360 nan 0.000 0.405 131 I N 3.237 123.915 120.570 0.180 0.000 2.315 131 I HA -0.164 2.890 4.170 -1.860 0.000 0.248 131 I C 0.136 176.391 176.117 0.230 0.000 1.117 131 I CA 0.990 62.328 61.300 0.064 0.000 1.404 131 I CB -0.012 37.710 38.000 -0.464 0.000 1.071 131 I HN 0.496 nan 8.210 nan 0.000 0.419 132 Y N 1.436 122.118 120.300 0.637 0.000 2.863 132 Y HA 0.354 3.787 4.550 -1.861 0.000 0.348 132 Y C -2.368 173.840 175.900 0.514 0.000 1.028 132 Y CA -2.970 55.645 58.100 0.858 0.000 1.213 132 Y CB -0.045 38.992 38.460 0.962 0.000 1.120 132 Y HN -0.060 nan 8.280 nan 0.000 0.598 133 P HA 0.334 nan 4.420 nan 0.000 0.282 133 P C -0.689 176.679 177.300 0.113 0.000 1.262 133 P CA -0.263 62.998 63.100 0.269 0.000 0.773 133 P CB 1.270 33.130 31.700 0.266 0.000 0.879 134 R N 1.299 121.758 120.500 -0.068 0.000 2.707 134 R HA 0.366 3.590 4.340 -1.860 0.000 0.272 134 R C -0.454 175.762 176.300 -0.140 0.000 1.011 134 R CA -0.946 55.020 56.100 -0.223 0.000 0.893 134 R CB 0.929 30.880 30.300 -0.581 0.000 1.233 134 R HN 0.377 nan 8.270 nan 0.000 0.464 135 D N 0.449 120.771 120.400 -0.130 0.000 2.363 135 D HA -0.071 3.453 4.640 -1.860 0.000 0.240 135 D C 0.763 177.007 176.300 -0.094 0.000 1.236 135 D CA -0.398 53.551 54.000 -0.085 0.000 0.927 135 D CB 0.595 41.352 40.800 -0.071 0.000 1.150 135 D HN 0.678 nan 8.370 nan 0.000 0.458 136 E N 0.061 120.223 120.200 -0.063 0.000 2.187 136 E HA -0.334 2.900 4.350 -1.860 0.000 0.199 136 E C 0.957 177.514 176.600 -0.072 0.000 1.004 136 E CA 0.889 57.254 56.400 -0.058 0.000 0.813 136 E CB -0.524 29.154 29.700 -0.037 0.000 0.736 136 E HN 0.359 nan 8.360 nan 0.000 0.468 137 N N 0.690 119.345 118.700 -0.075 0.000 2.626 137 N HA -0.046 3.578 4.740 -1.860 0.000 0.193 137 N C 0.985 176.426 175.510 -0.114 0.000 1.213 137 N CA 1.005 54.007 53.050 -0.079 0.000 0.914 137 N CB 0.285 38.732 38.487 -0.066 0.000 0.994 137 N HN 0.494 nan 8.380 nan 0.000 0.447 138 G N 0.558 109.263 108.800 -0.158 0.000 2.175 138 G HA2 -0.324 2.520 3.960 -1.860 0.000 0.265 138 G HA3 -0.324 2.520 3.960 -1.860 0.000 0.265 138 G C 0.304 175.009 174.900 -0.325 0.000 0.979 138 G CA 0.354 45.305 45.100 -0.247 0.000 0.663 138 G HN 0.377 nan 8.290 nan 0.000 0.533 139 K N -0.128 120.134 120.400 -0.230 0.000 2.298 139 K HA 0.237 3.441 4.320 -1.860 0.000 0.280 139 K C 0.041 176.476 176.600 -0.276 0.000 1.032 139 K CA -0.723 55.442 56.287 -0.203 0.000 0.958 139 K CB 0.256 32.685 32.500 -0.119 0.000 0.978 139 K HN 0.213 nan 8.250 nan 0.000 0.472 140 W N 4.627 125.788 121.300 -0.231 0.000 2.251 140 W HA 0.097 3.642 4.660 -1.859 0.000 0.327 140 W C 0.232 176.475 176.519 -0.461 0.000 1.361 140 W CA -0.449 56.693 57.345 -0.337 0.000 1.234 140 W CB 0.410 29.586 29.460 -0.474 0.000 1.212 140 W HN 0.285 nan 8.180 nan 0.000 0.557 141 L N 6.213 127.456 121.223 0.033 0.000 2.328 141 L HA 0.283 3.506 4.340 -1.860 0.000 0.280 141 L C -0.055 176.960 176.870 0.242 0.000 1.111 141 L CA -0.559 54.322 54.840 0.068 0.000 0.909 141 L CB -0.622 41.497 42.059 0.101 0.000 1.277 141 L HN 0.467 nan 8.230 nan 0.000 0.433 142 Y N 1.651 122.002 120.300 0.085 0.000 2.340 142 Y HA 0.329 3.764 4.550 -1.859 0.000 0.327 142 Y C 0.505 176.512 175.900 0.178 0.000 1.321 142 Y CA -0.908 57.264 58.100 0.120 0.000 1.433 142 Y CB 1.534 40.005 38.460 0.019 0.000 1.373 142 Y HN 0.436 nan 8.280 nan 0.000 0.538 143 H N 1.298 120.531 119.070 0.272 0.000 2.851 143 H HA 0.177 3.617 4.556 -1.860 0.000 0.372 143 H C -1.245 174.137 175.328 0.089 0.000 1.158 143 H CA -0.980 55.155 56.048 0.145 0.000 1.159 143 H CB 2.222 32.053 29.762 0.116 0.000 1.757 143 H HN 0.597 nan 8.280 nan 0.000 0.546 144 K N 2.780 123.030 120.400 -0.250 0.000 2.368 144 K HA 0.176 3.380 4.320 -1.860 0.000 0.282 144 K C -0.596 176.063 176.600 0.099 0.000 1.035 144 K CA -0.170 56.070 56.287 -0.079 0.000 0.973 144 K CB 0.536 32.953 32.500 -0.138 0.000 0.957 144 K HN 0.421 nan 8.250 nan 0.000 0.474 145 S N 3.214 118.974 115.700 0.100 0.000 2.632 145 S HA 0.155 3.509 4.470 -1.860 0.000 0.271 145 S C -0.163 174.485 174.600 0.080 0.000 1.260 145 S CA -0.763 57.511 58.200 0.124 0.000 1.010 145 S CB 0.686 63.947 63.200 0.102 0.000 0.965 145 S HN 0.822 nan 8.310 nan 0.000 0.534 146 N N 1.006 119.757 118.700 0.085 0.000 2.839 146 N HA 0.207 3.831 4.740 -1.860 0.000 0.230 146 N C 0.283 175.835 175.510 0.069 0.000 1.388 146 N CA -0.026 53.062 53.050 0.064 0.000 0.747 146 N CB 0.063 38.593 38.487 0.071 0.000 1.411 146 N HN 0.455 nan 8.380 nan 0.000 0.556 147 L N 0.221 121.474 121.223 0.051 0.000 2.083 147 L HA -0.175 3.049 4.340 -1.860 0.000 0.209 147 L C 2.070 179.021 176.870 0.135 0.000 1.083 147 L CA 1.119 56.008 54.840 0.081 0.000 0.752 147 L CB -0.354 41.731 42.059 0.044 0.000 0.899 147 L HN 0.630 nan 8.230 nan 0.000 0.433 148 C N -0.374 118.987 119.300 0.101 0.000 2.425 148 C HA -0.116 3.228 4.460 -1.860 0.000 0.277 148 C C 3.083 178.172 174.990 0.165 0.000 1.280 148 C CA 0.804 59.902 59.018 0.133 0.000 1.744 148 C CB -0.967 26.820 27.740 0.078 0.000 1.989 148 C HN 0.617 nan 8.230 nan 0.000 0.491 149 A N -0.103 122.785 122.820 0.114 0.000 1.930 149 A HA -0.083 3.121 4.320 -1.860 0.000 0.215 149 A C 2.179 179.816 177.584 0.087 0.000 1.176 149 A CA 2.067 54.159 52.037 0.092 0.000 0.632 149 A CB -0.956 18.086 19.000 0.069 0.000 0.819 149 A HN 0.521 nan 8.150 nan 0.000 0.445 150 T N -1.126 113.482 114.554 0.090 0.000 2.720 150 T HA -0.199 3.034 4.350 -1.860 0.000 0.268 150 T C 1.629 176.379 174.700 0.083 0.000 1.037 150 T CA 1.229 63.358 62.100 0.048 0.000 1.144 150 T CB -0.360 68.496 68.868 -0.020 0.000 0.864 150 T HN 0.689 nan 8.240 nan 0.000 0.444 151 W N 2.092 123.380 121.300 -0.021 0.000 2.363 151 W HA -0.125 3.414 4.660 -1.869 0.000 0.296 151 W C 1.930 178.458 176.519 0.015 0.000 1.212 151 W CA 1.222 58.563 57.345 -0.007 0.000 1.260 151 W CB -0.120 29.347 29.460 0.011 0.000 1.131 151 W HN 0.432 nan 8.180 nan 0.000 0.530 152 E N 0.230 120.496 120.200 0.110 0.000 2.085 152 E HA -0.204 3.030 4.350 -1.860 0.000 0.194 152 E C 2.354 178.911 176.600 -0.072 0.000 0.994 152 E CA 1.387 57.798 56.400 0.018 0.000 0.801 152 E CB -0.430 29.310 29.700 0.068 0.000 0.743 152 E HN 0.232 nan 8.360 nan 0.000 0.453 153 A N 1.199 123.983 122.820 -0.061 0.000 1.933 153 A HA -0.176 3.028 4.320 -1.860 0.000 0.218 153 A C 2.156 179.658 177.584 -0.137 0.000 1.175 153 A CA 1.171 53.165 52.037 -0.072 0.000 0.628 153 A CB -0.285 18.692 19.000 -0.037 0.000 0.814 153 A HN 0.119 nan 8.150 nan 0.000 0.444 154 M N -0.439 119.013 119.600 -0.246 0.000 2.117 154 M HA -0.149 3.215 4.480 -1.860 0.000 0.262 154 M C 1.916 177.978 176.300 -0.397 0.000 1.065 154 M CA 1.534 56.614 55.300 -0.366 0.000 1.114 154 M CB -1.431 30.762 32.600 -0.677 0.000 1.361 154 M HN 0.533 nan 8.290 nan 0.000 0.408 155 E N 0.497 120.439 120.200 -0.429 0.000 2.085 155 E HA -0.165 3.069 4.350 -1.860 0.000 0.194 155 E C 2.059 178.628 176.600 -0.051 0.000 0.994 155 E CA 1.396 57.706 56.400 -0.150 0.000 0.801 155 E CB -0.176 29.510 29.700 -0.023 0.000 0.743 155 E HN 0.523 nan 8.360 nan 0.000 0.453 156 A N 0.599 123.373 122.820 -0.077 0.000 1.972 156 A HA -0.192 3.012 4.320 -1.860 0.000 0.219 156 A C 2.361 179.902 177.584 -0.072 0.000 1.169 156 A CA 1.138 53.145 52.037 -0.049 0.000 0.635 156 A CB -0.696 18.277 19.000 -0.046 0.000 0.810 156 A HN 0.363 nan 8.150 nan 0.000 0.446 157 C N -0.965 118.268 119.300 -0.110 0.000 2.440 157 C HA -0.013 3.331 4.460 -1.860 0.000 0.278 157 C C 2.638 177.545 174.990 -0.139 0.000 1.295 157 C CA 1.240 60.184 59.018 -0.122 0.000 1.738 157 C CB -0.935 26.721 27.740 -0.140 0.000 1.987 157 C HN 0.744 nan 8.230 nan 0.000 0.492 158 K N 1.057 121.346 120.400 -0.185 0.000 2.025 158 K HA -0.151 3.052 4.320 -1.860 0.000 0.207 158 K C 1.469 177.976 176.600 -0.154 0.000 1.049 158 K CA 1.743 57.882 56.287 -0.246 0.000 0.933 158 K CB -0.209 31.975 32.500 -0.526 0.000 0.714 158 K HN 0.339 nan 8.250 nan 0.000 0.438 159 D N 0.390 120.756 120.400 -0.057 0.000 2.182 159 D HA -0.155 3.369 4.640 -1.860 0.000 0.201 159 D C 1.525 177.805 176.300 -0.033 0.000 0.986 159 D CA 1.331 55.336 54.000 0.008 0.000 0.847 159 D CB -0.089 40.739 40.800 0.046 0.000 0.942 159 D HN 0.385 nan 8.370 nan 0.000 0.467 160 A N -0.447 122.340 122.820 -0.054 0.000 2.208 160 A HA 0.369 3.573 4.320 -1.860 0.000 0.209 160 A C 1.837 179.382 177.584 -0.066 0.000 1.161 160 A CA 1.205 53.209 52.037 -0.054 0.000 0.782 160 A CB -0.131 18.835 19.000 -0.057 0.000 0.816 160 A HN 0.264 nan 8.150 nan 0.000 0.477 161 G N -1.250 107.498 108.800 -0.087 0.000 2.141 161 G HA2 -0.245 2.599 3.960 -1.860 0.000 0.242 161 G HA3 -0.245 2.599 3.960 -1.860 0.000 0.242 161 G C 0.665 175.511 174.900 -0.090 0.000 0.982 161 G CA 0.431 45.468 45.100 -0.106 0.000 0.662 161 G HN 0.477 nan 8.290 nan 0.000 0.527 162 L N -0.536 120.639 121.223 -0.080 0.000 2.554 162 L HA 0.498 3.722 4.340 -1.860 0.000 0.226 162 L C 1.046 177.895 176.870 -0.034 0.000 1.137 162 L CA 0.722 55.530 54.840 -0.053 0.000 0.863 162 L CB 0.543 42.541 42.059 -0.101 0.000 0.985 162 L HN 0.326 nan 8.230 nan 0.000 0.451 163 V N -1.207 118.665 119.914 -0.070 0.000 2.891 163 V HA 0.189 3.193 4.120 -1.860 0.000 0.304 163 V C 0.244 176.278 176.094 -0.100 0.000 1.171 163 V CA -0.713 61.556 62.300 -0.052 0.000 0.943 163 V CB 2.260 34.026 31.823 -0.097 0.000 1.037 163 V HN 0.072 nan 8.190 nan 0.000 0.427 164 K N 2.553 122.909 120.400 -0.074 0.000 2.044 164 K HA 0.236 3.440 4.320 -1.860 0.000 0.204 164 K C 0.363 176.899 176.600 -0.107 0.000 1.049 164 K CA 1.131 57.347 56.287 -0.119 0.000 0.945 164 K CB 0.084 32.527 32.500 -0.096 0.000 0.724 164 K HN 0.655 nan 8.250 nan 0.000 0.440 165 S N 0.150 115.804 115.700 -0.076 0.000 2.548 165 S HA 0.487 3.841 4.470 -1.860 0.000 0.286 165 S C -0.903 173.685 174.600 -0.019 0.000 1.098 165 S CA -0.837 57.344 58.200 -0.031 0.000 0.930 165 S CB 1.854 65.085 63.200 0.050 0.000 1.070 165 S HN 0.046 nan 8.310 nan 0.000 0.480 166 L N 1.717 122.944 121.223 0.007 0.000 2.334 166 L HA 0.922 4.146 4.340 -1.860 0.000 0.273 166 L C 0.607 177.607 176.870 0.216 0.000 1.013 166 L CA -0.470 54.386 54.840 0.028 0.000 0.816 166 L CB 1.900 43.853 42.059 -0.176 0.000 1.278 166 L HN 0.847 nan 8.230 nan 0.000 0.431 167 G N 0.818 109.741 108.800 0.205 0.000 2.706 167 G HA2 0.718 3.562 3.960 -1.860 0.000 0.307 167 G HA3 0.718 3.562 3.960 -1.860 0.000 0.307 167 G C -1.391 173.538 174.900 0.048 0.000 1.307 167 G CA -0.202 45.001 45.100 0.171 0.000 0.790 167 G HN 0.592 nan 8.290 nan 0.000 0.503 168 V N -3.288 116.531 119.914 -0.157 0.000 3.167 168 V HA 0.963 3.967 4.120 -1.860 0.000 0.310 168 V C -0.511 175.448 176.094 -0.226 0.000 1.207 168 V CA -0.543 61.480 62.300 -0.462 0.000 1.059 168 V CB 1.395 32.419 31.823 -1.331 0.000 1.079 168 V HN 1.511 nan 8.190 nan 0.000 0.446 169 S N 1.072 116.688 115.700 -0.140 0.000 2.546 169 S HA 0.543 3.897 4.470 -1.860 0.000 0.272 169 S C -0.253 174.575 174.600 0.379 0.000 1.140 169 S CA -0.012 58.288 58.200 0.167 0.000 0.920 169 S CB 1.002 64.311 63.200 0.182 0.000 1.083 169 S HN 1.366 nan 8.310 nan 0.000 0.476 170 N N 1.253 120.196 118.700 0.405 0.000 2.747 170 N HA -0.147 3.477 4.740 -1.860 0.000 0.249 170 N C -1.241 174.461 175.510 0.319 0.000 1.107 170 N CA 0.893 54.178 53.050 0.392 0.000 0.707 170 N CB -1.374 37.303 38.487 0.316 0.000 1.054 170 N HN 0.446 nan 8.380 nan 0.000 0.555 171 F N 1.484 121.463 119.950 0.048 0.000 2.404 171 F HA 0.306 3.722 4.527 -1.852 0.000 0.339 171 F C 1.358 177.163 175.800 0.008 0.000 1.105 171 F CA -1.263 56.725 58.000 -0.019 0.000 1.087 171 F CB 0.817 39.798 39.000 -0.031 0.000 1.143 171 F HN 0.081 nan 8.300 nan 0.000 0.491 172 N N 1.941 120.660 118.700 0.033 0.000 2.448 172 N HA 0.232 3.856 4.740 -1.860 0.000 0.274 172 N C 1.096 176.547 175.510 -0.099 0.000 1.239 172 N CA -0.667 52.374 53.050 -0.014 0.000 0.982 172 N CB 0.415 38.848 38.487 -0.090 0.000 1.199 172 N HN 0.564 nan 8.380 nan 0.000 0.576 173 R N -0.193 120.129 120.500 -0.297 0.000 2.103 173 R HA -0.156 3.068 4.340 -1.860 0.000 0.242 173 R C 1.875 177.909 176.300 -0.444 0.000 1.142 173 R CA 1.295 57.020 56.100 -0.625 0.000 0.960 173 R CB -0.234 29.405 30.300 -1.102 0.000 0.858 173 R HN 0.736 nan 8.270 nan 0.000 0.439 174 R N 0.572 120.870 120.500 -0.336 0.000 2.073 174 R HA -0.164 3.059 4.340 -1.860 0.000 0.234 174 R C 2.234 178.442 176.300 -0.153 0.000 1.134 174 R CA 2.080 58.046 56.100 -0.223 0.000 0.952 174 R CB -0.209 29.979 30.300 -0.187 0.000 0.850 174 R HN 0.448 nan 8.270 nan 0.000 0.433 175 Q N 0.212 119.916 119.800 -0.161 0.000 2.124 175 Q HA -0.111 3.113 4.340 -1.860 0.000 0.202 175 Q C 2.280 178.301 176.000 0.035 0.000 0.977 175 Q CA 1.427 57.137 55.803 -0.154 0.000 0.850 175 Q CB -0.031 28.452 28.738 -0.424 0.000 0.901 175 Q HN 0.377 nan 8.270 nan 0.000 0.429 176 L N 0.432 121.707 121.223 0.087 0.000 2.046 176 L HA -0.201 3.023 4.340 -1.860 0.000 0.208 176 L C 2.136 179.002 176.870 -0.007 0.000 1.077 176 L CA 1.255 56.154 54.840 0.098 0.000 0.747 176 L CB -0.338 41.854 42.059 0.221 0.000 0.896 176 L HN 0.265 nan 8.230 nan 0.000 0.432 177 E N -0.142 120.057 120.200 -0.002 0.000 2.150 177 E HA -0.240 2.994 4.350 -1.860 0.000 0.193 177 E C 2.149 178.720 176.600 -0.049 0.000 0.985 177 E CA 0.763 57.157 56.400 -0.010 0.000 0.814 177 E CB -0.069 29.631 29.700 0.001 0.000 0.752 177 E HN 0.229 nan 8.360 nan 0.000 0.466 178 L N 0.938 122.126 121.223 -0.058 0.000 2.042 178 L HA -0.231 2.993 4.340 -1.860 0.000 0.210 178 L C 2.006 178.827 176.870 -0.082 0.000 1.076 178 L CA 1.416 56.222 54.840 -0.058 0.000 0.749 178 L CB -0.204 41.821 42.059 -0.057 0.000 0.893 178 L HN 0.166 nan 8.230 nan 0.000 0.432 179 I N -1.208 119.277 120.570 -0.142 0.000 2.193 179 I HA -0.219 2.835 4.170 -1.860 0.000 0.240 179 I C 2.413 178.390 176.117 -0.233 0.000 1.084 179 I CA 1.221 62.347 61.300 -0.291 0.000 1.365 179 I CB -1.212 36.413 38.000 -0.625 0.000 1.064 179 I HN 0.202 nan 8.210 nan 0.000 0.410 180 L N 0.755 121.861 121.223 -0.194 0.000 2.191 180 L HA -0.162 3.062 4.340 -1.860 0.000 0.212 180 L C 1.575 178.406 176.870 -0.065 0.000 1.103 180 L CA 0.949 55.702 54.840 -0.147 0.000 0.769 180 L CB -0.501 41.441 42.059 -0.194 0.000 0.908 180 L HN 0.303 nan 8.230 nan 0.000 0.438 181 N N -0.417 118.253 118.700 -0.048 0.000 2.336 181 N HA -0.006 3.618 4.740 -1.860 0.000 0.189 181 N C 0.430 175.934 175.510 -0.010 0.000 1.113 181 N CA 0.192 53.233 53.050 -0.014 0.000 0.858 181 N CB 0.200 38.685 38.487 -0.003 0.000 0.970 181 N HN 0.234 nan 8.380 nan 0.000 0.471 182 K N 2.390 122.777 120.400 -0.021 0.000 2.484 182 K HA 0.052 3.255 4.320 -1.860 0.000 0.280 182 K C -2.420 174.190 176.600 0.017 0.000 1.013 182 K CA -1.042 55.246 56.287 0.002 0.000 1.029 182 K CB 0.430 32.939 32.500 0.015 0.000 0.902 182 K HN -0.080 nan 8.250 nan 0.000 0.481 183 P HA 0.094 nan 4.420 nan 0.000 0.276 183 P C 0.096 177.413 177.300 0.028 0.000 1.243 183 P CA 0.186 63.298 63.100 0.021 0.000 0.768 183 P CB 0.932 32.643 31.700 0.018 0.000 0.856 184 G N 2.206 111.020 108.800 0.022 0.000 2.143 184 G HA2 -0.274 2.569 3.960 -1.860 0.000 0.249 184 G HA3 -0.274 2.569 3.960 -1.860 0.000 0.249 184 G C -0.011 174.908 174.900 0.031 0.000 0.981 184 G CA -0.276 44.836 45.100 0.021 0.000 0.665 184 G HN 0.617 nan 8.290 nan 0.000 0.528 185 L N 0.578 121.829 121.223 0.046 0.000 2.706 185 L HA 0.209 3.433 4.340 -1.860 0.000 0.282 185 L C 1.579 178.465 176.870 0.028 0.000 1.219 185 L CA 1.184 56.069 54.840 0.076 0.000 0.935 185 L CB 0.277 42.370 42.059 0.056 0.000 1.204 185 L HN 0.243 nan 8.230 nan 0.000 0.491 186 K N 3.901 124.298 120.400 -0.004 0.000 2.190 186 K HA 0.167 3.371 4.320 -1.860 0.000 0.202 186 K C -0.080 176.334 176.600 -0.310 0.000 1.045 186 K CA 0.588 56.737 56.287 -0.230 0.000 0.976 186 K CB 0.203 32.459 32.500 -0.406 0.000 0.849 186 K HN 0.617 nan 8.250 nan 0.000 0.468 187 H N 2.065 121.254 119.070 0.198 0.000 2.708 187 H HA 0.276 3.718 4.556 -1.856 0.000 0.320 187 H C -0.401 175.153 175.328 0.376 0.000 0.991 187 H CA -0.471 55.707 56.048 0.216 0.000 1.243 187 H CB 1.063 30.904 29.762 0.131 0.000 1.446 187 H HN -0.055 nan 8.280 nan 0.000 0.502 188 K N 3.724 124.313 120.400 0.315 0.000 2.355 188 K HA 0.133 3.337 4.320 -1.860 0.000 0.270 188 K C -2.251 174.508 176.600 0.266 0.000 1.003 188 K CA -1.497 54.908 56.287 0.198 0.000 0.957 188 K CB 0.180 32.733 32.500 0.089 0.000 0.939 188 K HN 0.356 nan 8.250 nan 0.000 0.482 189 P HA -0.053 nan 4.420 nan 0.000 0.268 189 P C 0.545 177.896 177.300 0.085 0.000 1.205 189 P CA -0.079 63.088 63.100 0.112 0.000 0.771 189 P CB 0.686 32.252 31.700 -0.224 0.000 0.858 190 V N -0.394 119.592 119.914 0.119 0.000 3.644 190 V HA 0.256 3.260 4.120 -1.860 0.000 0.267 190 V C 0.585 176.721 176.094 0.069 0.000 1.277 190 V CA 0.561 62.913 62.300 0.087 0.000 1.096 190 V CB -0.038 31.846 31.823 0.102 0.000 0.828 190 V HN 0.610 nan 8.190 nan 0.000 0.446 191 S N 0.819 116.558 115.700 0.065 0.000 2.537 191 S HA 0.611 3.964 4.470 -1.860 0.000 0.270 191 S C -1.659 172.959 174.600 0.030 0.000 1.142 191 S CA -0.558 57.679 58.200 0.062 0.000 0.870 191 S CB 1.916 65.175 63.200 0.098 0.000 1.112 191 S HN 0.465 nan 8.310 nan 0.000 0.466 192 N N 2.574 121.302 118.700 0.046 0.000 2.448 192 N HA 0.283 3.907 4.740 -1.860 0.000 0.279 192 N C -1.322 174.249 175.510 0.102 0.000 1.025 192 N CA -0.328 52.750 53.050 0.048 0.000 0.898 192 N CB 1.841 40.371 38.487 0.071 0.000 1.303 192 N HN 0.751 nan 8.380 nan 0.000 0.495 193 Q N 3.141 123.022 119.800 0.136 0.000 2.322 193 Q HA 0.532 3.756 4.340 -1.860 0.000 0.256 193 Q C -0.832 175.327 176.000 0.265 0.000 0.960 193 Q CA -0.563 55.369 55.803 0.214 0.000 0.934 193 Q CB 0.588 29.485 28.738 0.264 0.000 1.200 193 Q HN 0.499 nan 8.270 nan 0.000 0.435 194 V N 0.234 120.200 119.914 0.085 0.000 3.159 194 V HA 0.480 3.484 4.120 -1.860 0.000 0.308 194 V C -0.544 175.137 176.094 -0.689 0.000 1.190 194 V CA -1.293 60.898 62.300 -0.181 0.000 1.037 194 V CB 1.706 33.541 31.823 0.019 0.000 1.060 194 V HN 0.825 nan 8.190 nan 0.000 0.437 195 E N 0.250 119.798 120.200 -1.086 0.000 2.480 195 E HA 0.303 3.537 4.350 -1.860 0.000 0.258 195 E C -0.956 175.503 176.600 -0.235 0.000 0.984 195 E CA 0.168 56.139 56.400 -0.716 0.000 0.930 195 E CB 0.565 29.998 29.700 -0.445 0.000 0.936 195 E HN 0.943 nan 8.360 nan 0.000 0.466 196 C N 5.476 124.702 119.300 -0.124 0.000 2.931 196 C HA 0.623 3.967 4.460 -1.860 0.000 0.370 196 C C -1.774 173.219 174.990 0.005 0.000 1.071 196 C CA -0.329 58.625 59.018 -0.107 0.000 1.266 196 C CB 0.371 28.092 27.740 -0.031 0.000 1.691 196 C HN 1.071 nan 8.230 nan 0.000 0.511 197 H N 1.991 121.188 119.070 0.211 0.000 2.894 197 H HA 0.380 3.819 4.556 -1.862 0.000 0.282 197 H C -3.043 172.410 175.328 0.209 0.000 1.448 197 H CA -1.072 55.104 56.048 0.213 0.000 1.158 197 H CB -0.127 29.738 29.762 0.171 0.000 1.818 197 H HN 0.096 nan 8.280 nan 0.000 0.493 198 P HA -0.102 nan 4.420 nan 0.000 0.225 198 P C 0.430 177.922 177.300 0.320 0.000 1.148 198 P CA 1.208 64.349 63.100 0.069 0.000 0.779 198 P CB 0.026 31.594 31.700 -0.221 0.000 0.780 199 Y N -2.758 117.773 120.300 0.385 0.000 2.500 199 Y HA 0.285 3.720 4.550 -1.859 0.000 0.270 199 Y C 0.655 176.688 175.900 0.222 0.000 1.134 199 Y CA -0.366 57.888 58.100 0.258 0.000 1.293 199 Y CB -0.239 38.357 38.460 0.226 0.000 1.063 199 Y HN -0.097 nan 8.280 nan 0.000 0.534 200 F N 0.564 120.532 119.950 0.030 0.000 3.065 200 F HA 0.198 3.607 4.527 -1.864 0.000 0.383 200 F C 0.885 176.559 175.800 -0.210 0.000 1.259 200 F CA -0.736 57.143 58.000 -0.201 0.000 1.217 200 F CB 0.269 39.054 39.000 -0.357 0.000 2.042 200 F HN -0.133 nan 8.300 nan 0.000 0.641 201 T N -1.524 112.889 114.554 -0.235 0.000 3.148 201 T HA -0.010 3.224 4.350 -1.860 0.000 0.253 201 T C 0.698 175.283 174.700 -0.193 0.000 1.134 201 T CA 0.390 62.439 62.100 -0.085 0.000 1.051 201 T CB -0.130 68.778 68.868 0.067 0.000 0.959 201 T HN 0.516 nan 8.240 nan 0.000 0.525 202 Q N 0.483 120.023 119.800 -0.434 0.000 2.453 202 Q HA -0.120 3.104 4.340 -1.860 0.000 0.294 202 Q C -1.606 174.266 176.000 -0.214 0.000 1.295 202 Q CA 0.939 56.532 55.803 -0.350 0.000 0.853 202 Q CB -1.702 26.947 28.738 -0.148 0.000 1.193 202 Q HN 0.512 nan 8.270 nan 0.000 0.461 203 P HA -0.184 nan 4.420 nan 0.000 0.215 203 P C 1.107 178.304 177.300 -0.172 0.000 1.153 203 P CA 1.314 64.321 63.100 -0.156 0.000 0.853 203 P CB 0.100 31.710 31.700 -0.150 0.000 0.788 204 K N -0.953 119.287 120.400 -0.267 0.000 2.076 204 K HA -0.035 3.169 4.320 -1.860 0.000 0.204 204 K C 2.183 178.644 176.600 -0.231 0.000 1.051 204 K CA 0.559 56.585 56.287 -0.435 0.000 0.949 204 K CB -0.704 31.210 32.500 -0.976 0.000 0.726 204 K HN -0.000 nan 8.250 nan 0.000 0.443 205 L N 1.440 122.644 121.223 -0.032 0.000 2.131 205 L HA -0.113 3.111 4.340 -1.860 0.000 0.210 205 L C 1.957 178.939 176.870 0.187 0.000 1.092 205 L CA 1.232 56.210 54.840 0.230 0.000 0.759 205 L CB -0.381 41.810 42.059 0.219 0.000 0.903 205 L HN 0.100 nan 8.230 nan 0.000 0.435 206 L N -0.681 120.577 121.223 0.059 0.000 2.056 206 L HA -0.163 3.061 4.340 -1.860 0.000 0.207 206 L C 2.417 179.315 176.870 0.048 0.000 1.078 206 L CA 1.763 56.627 54.840 0.039 0.000 0.749 206 L CB -0.690 41.356 42.059 -0.023 0.000 0.901 206 L HN 0.184 nan 8.230 nan 0.000 0.433 207 K N -1.408 119.010 120.400 0.029 0.000 2.057 207 K HA -0.188 3.016 4.320 -1.860 0.000 0.206 207 K C 2.050 178.708 176.600 0.097 0.000 1.050 207 K CA 1.731 58.033 56.287 0.025 0.000 0.935 207 K CB -0.400 32.093 32.500 -0.013 0.000 0.715 207 K HN 0.296 nan 8.250 nan 0.000 0.439 208 F N 1.228 121.216 119.950 0.063 0.000 2.102 208 F HA -0.297 3.114 4.527 -1.861 0.000 0.298 208 F C 2.063 177.992 175.800 0.216 0.000 1.105 208 F CA 1.320 59.427 58.000 0.178 0.000 1.239 208 F CB -0.436 38.743 39.000 0.297 0.000 0.991 208 F HN 0.012 nan 8.300 nan 0.000 0.474 209 C N 0.625 120.025 119.300 0.166 0.000 2.429 209 C HA -0.205 3.139 4.460 -1.860 0.000 0.277 209 C C 2.704 177.675 174.990 -0.032 0.000 1.262 209 C CA 1.332 60.376 59.018 0.042 0.000 1.733 209 C CB -1.356 26.448 27.740 0.108 0.000 2.010 209 C HN 0.557 nan 8.230 nan 0.000 0.483 210 Q N 0.107 119.890 119.800 -0.028 0.000 2.170 210 Q HA -0.241 2.983 4.340 -1.860 0.000 0.203 210 Q C 2.117 178.045 176.000 -0.121 0.000 0.976 210 Q CA 1.309 57.078 55.803 -0.057 0.000 0.858 210 Q CB -0.287 28.424 28.738 -0.045 0.000 0.907 210 Q HN 0.735 nan 8.270 nan 0.000 0.433 211 Q N -0.475 119.208 119.800 -0.195 0.000 2.291 211 Q HA -0.112 3.112 4.340 -1.860 0.000 0.205 211 Q C 0.904 176.583 176.000 -0.535 0.000 0.970 211 Q CA 0.802 56.390 55.803 -0.359 0.000 0.876 211 Q CB 0.255 28.725 28.738 -0.445 0.000 0.935 211 Q HN 0.519 nan 8.270 nan 0.000 0.455 212 H N -0.540 118.367 119.070 -0.271 0.000 2.592 212 H HA 0.090 3.529 4.556 -1.862 0.000 0.279 212 H C -0.503 174.746 175.328 -0.133 0.000 1.089 212 H CA -0.003 55.909 56.048 -0.227 0.000 1.150 212 H CB 0.799 30.367 29.762 -0.324 0.000 1.575 212 H HN 0.164 nan 8.280 nan 0.000 0.547 213 D N 0.970 121.348 120.400 -0.036 0.000 2.746 213 D HA -0.167 3.357 4.640 -1.860 0.000 0.236 213 D C -0.088 176.216 176.300 0.007 0.000 1.129 213 D CA 0.602 54.592 54.000 -0.016 0.000 0.691 213 D CB -1.681 39.114 40.800 -0.009 0.000 1.077 213 D HN 0.477 nan 8.370 nan 0.000 0.432 214 I N 0.261 120.836 120.570 0.008 0.000 2.354 214 I HA 0.234 3.287 4.170 -1.860 0.000 0.292 214 I C 0.691 176.821 176.117 0.021 0.000 0.989 214 I CA -0.951 60.360 61.300 0.019 0.000 1.188 214 I CB 1.871 39.880 38.000 0.015 0.000 1.342 214 I HN -0.298 nan 8.210 nan 0.000 0.457 215 V N 7.296 127.227 119.914 0.027 0.000 2.546 215 V HA 0.305 3.309 4.120 -1.860 0.000 0.284 215 V C 0.402 176.520 176.094 0.039 0.000 1.050 215 V CA -0.383 61.931 62.300 0.024 0.000 0.981 215 V CB 1.572 33.406 31.823 0.018 0.000 0.990 215 V HN 0.472 nan 8.190 nan 0.000 0.474 216 I N 3.645 124.235 120.570 0.033 0.000 2.428 216 I HA 0.236 3.290 4.170 -1.860 0.000 0.289 216 I C 0.399 176.549 176.117 0.056 0.000 1.019 216 I CA 0.085 61.414 61.300 0.048 0.000 1.351 216 I CB 1.540 39.562 38.000 0.036 0.000 1.412 216 I HN 0.564 nan 8.210 nan 0.000 0.513 217 T N 6.042 120.649 114.554 0.088 0.000 2.749 217 T HA 0.403 3.637 4.350 -1.860 0.000 0.287 217 T C 0.123 174.887 174.700 0.108 0.000 0.970 217 T CA -0.486 61.685 62.100 0.118 0.000 0.980 217 T CB 1.153 70.127 68.868 0.177 0.000 0.924 217 T HN 0.660 nan 8.240 nan 0.000 0.456 218 A N 4.516 127.389 122.820 0.089 0.000 2.437 218 A HA 0.495 3.699 4.320 -1.860 0.000 0.303 218 A C 0.063 177.737 177.584 0.150 0.000 1.324 218 A CA -0.605 51.476 52.037 0.073 0.000 0.983 218 A CB -0.685 18.357 19.000 0.071 0.000 1.142 218 A HN 0.808 nan 8.150 nan 0.000 0.541 219 Y N 1.372 121.747 120.300 0.124 0.000 2.281 219 Y HA 0.446 3.875 4.550 -1.868 0.000 0.337 219 Y C 0.713 176.691 175.900 0.131 0.000 1.304 219 Y CA -1.098 57.070 58.100 0.113 0.000 1.465 219 Y CB -0.058 38.468 38.460 0.110 0.000 1.350 219 Y HN 0.696 nan 8.280 nan 0.000 0.575 220 S N 1.450 117.403 115.700 0.422 0.000 3.427 220 S HA -0.130 3.224 4.470 -1.860 0.000 0.373 220 S C -1.771 172.971 174.600 0.237 0.000 0.973 220 S CA 0.681 59.045 58.200 0.273 0.000 1.218 220 S CB -1.305 62.105 63.200 0.349 0.000 0.912 220 S HN 0.833 nan 8.310 nan 0.000 0.483 221 P HA 0.046 nan 4.420 nan 0.000 0.233 221 P C 0.738 178.108 177.300 0.118 0.000 1.167 221 P CA 0.630 63.843 63.100 0.189 0.000 0.770 221 P CB 0.038 31.818 31.700 0.134 0.000 0.837 222 L N -1.664 119.579 121.223 0.034 0.000 2.769 222 L HA 0.422 3.646 4.340 -1.860 0.000 0.240 222 L C 1.306 178.060 176.870 -0.192 0.000 1.163 222 L CA 0.407 55.211 54.840 -0.059 0.000 0.962 222 L CB -0.489 41.538 42.059 -0.053 0.000 1.258 222 L HN 0.053 nan 8.230 nan 0.000 0.513 223 G N 0.801 109.458 108.800 -0.238 0.000 2.141 223 G HA2 -0.281 2.563 3.960 -1.860 0.000 0.231 223 G HA3 -0.281 2.563 3.960 -1.860 0.000 0.231 223 G C 0.333 174.894 174.900 -0.566 0.000 0.984 223 G CA 0.497 45.255 45.100 -0.570 0.000 0.660 223 G HN 0.631 nan 8.290 nan 0.000 0.525 224 T N -3.986 110.419 114.554 -0.247 0.000 0.541 224 T HA 0.094 3.327 4.350 -1.860 0.000 0.774 224 T C 1.329 175.923 174.700 -0.177 0.000 0.992 224 T CA 1.112 63.112 62.100 -0.167 0.000 4.077 224 T CB -1.337 67.448 68.868 -0.137 0.000 2.303 224 T HN 2.047 nan 8.240 nan 0.000 0.398 225 S N 0.808 116.443 115.700 -0.108 0.000 2.607 225 S HA 0.098 3.452 4.470 -1.860 0.000 0.224 225 S C 1.103 175.660 174.600 -0.071 0.000 0.969 225 S CA 0.670 58.819 58.200 -0.085 0.000 0.927 225 S CB -0.719 62.450 63.200 -0.052 0.000 0.772 225 S HN 1.212 nan 8.310 nan 0.000 0.533 226 R N 0.818 121.265 120.500 -0.088 0.000 3.422 226 R HA -0.117 3.107 4.340 -1.860 0.000 0.267 226 R C -0.672 175.639 176.300 0.019 0.000 1.074 226 R CA 0.582 56.647 56.100 -0.059 0.000 0.718 226 R CB -2.547 27.693 30.300 -0.099 0.000 1.157 226 R HN 0.550 nan 8.270 nan 0.000 0.440 227 N N 1.809 120.556 118.700 0.078 0.000 2.475 227 N HA 0.049 3.673 4.740 -1.860 0.000 0.267 227 N C -1.090 174.495 175.510 0.124 0.000 1.169 227 N CA -1.771 51.356 53.050 0.129 0.000 0.947 227 N CB 0.983 39.615 38.487 0.242 0.000 1.061 227 N HN -0.020 nan 8.380 nan 0.000 0.466 228 P HA -0.109 nan 4.420 nan 0.000 0.222 228 P C 1.602 178.877 177.300 -0.041 0.000 1.147 228 P CA 0.889 64.000 63.100 0.019 0.000 0.790 228 P CB 0.361 32.062 31.700 0.002 0.000 0.780 229 I N -2.262 118.254 120.570 -0.090 0.000 2.208 229 I HA -0.190 2.864 4.170 -1.860 0.000 0.245 229 I C 1.874 177.668 176.117 -0.539 0.000 1.097 229 I CA 1.957 63.036 61.300 -0.368 0.000 1.363 229 I CB -0.683 37.013 38.000 -0.507 0.000 1.051 229 I HN 0.068 nan 8.210 nan 0.000 0.413 230 W N -0.498 120.778 121.300 -0.039 0.000 2.901 230 W HA 0.263 3.811 4.660 -1.853 0.000 0.281 230 W C 0.428 176.952 176.519 0.008 0.000 1.167 230 W CA 0.010 57.331 57.345 -0.040 0.000 1.506 230 W CB -0.088 29.339 29.460 -0.055 0.000 0.985 230 W HN -0.339 nan 8.180 nan 0.000 0.590 231 V N 1.578 121.626 119.914 0.224 0.000 2.628 231 V HA 0.219 3.223 4.120 -1.860 0.000 0.306 231 V C -0.429 175.745 176.094 0.135 0.000 1.045 231 V CA -1.096 61.318 62.300 0.191 0.000 0.905 231 V CB 1.630 33.545 31.823 0.153 0.000 0.997 231 V HN -0.071 nan 8.190 nan 0.000 0.436 232 N N 2.760 121.552 118.700 0.154 0.000 2.402 232 N HA 0.098 3.722 4.740 -1.860 0.000 0.252 232 N C 0.480 176.067 175.510 0.128 0.000 1.118 232 N CA -0.243 52.873 53.050 0.110 0.000 0.945 232 N CB 1.389 39.930 38.487 0.090 0.000 1.147 232 N HN 0.604 nan 8.380 nan 0.000 0.495 233 V N 1.898 121.862 119.914 0.083 0.000 3.611 233 V HA 0.058 3.062 4.120 -1.860 0.000 0.281 233 V C 1.350 177.485 176.094 0.068 0.000 1.247 233 V CA 1.114 63.457 62.300 0.071 0.000 1.198 233 V CB -0.968 30.879 31.823 0.039 0.000 0.977 233 V HN 0.663 nan 8.190 nan 0.000 0.445 234 S N 1.127 116.871 115.700 0.074 0.000 2.470 234 S HA 0.048 3.402 4.470 -1.860 0.000 0.222 234 S C 1.363 176.014 174.600 0.085 0.000 1.024 234 S CA 0.595 58.832 58.200 0.062 0.000 0.931 234 S CB -0.511 62.714 63.200 0.042 0.000 0.791 234 S HN 1.119 nan 8.310 nan 0.000 0.513 235 S N 3.639 119.414 115.700 0.126 0.000 2.558 235 S HA 0.269 3.623 4.470 -1.860 0.000 0.293 235 S C -2.542 172.197 174.600 0.232 0.000 1.292 235 S CA -0.993 57.314 58.200 0.179 0.000 1.063 235 S CB -0.143 63.229 63.200 0.286 0.000 0.831 235 S HN 0.410 nan 8.310 nan 0.000 0.499 236 P HA 0.320 nan 4.420 nan 0.000 0.276 236 P C -2.726 174.781 177.300 0.345 0.000 1.230 236 P CA -1.735 61.502 63.100 0.229 0.000 0.776 236 P CB -0.610 31.206 31.700 0.193 0.000 0.888 237 P HA 0.035 nan 4.420 nan 0.000 0.267 237 P C 1.035 178.360 177.300 0.043 0.000 1.205 237 P CA -0.188 62.941 63.100 0.048 0.000 0.765 237 P CB 0.296 31.990 31.700 -0.009 0.000 0.828 238 L N 4.831 125.989 121.223 -0.108 0.000 2.079 238 L HA -0.151 3.073 4.340 -1.860 0.000 0.210 238 L C 1.559 178.284 176.870 -0.242 0.000 1.081 238 L CA 1.891 56.537 54.840 -0.324 0.000 0.752 238 L CB -0.779 41.025 42.059 -0.424 0.000 0.896 238 L HN 0.362 nan 8.230 nan 0.000 0.433 239 L N -0.858 120.272 121.223 -0.155 0.000 2.599 239 L HA 0.003 3.227 4.340 -1.860 0.000 0.230 239 L C 1.471 178.307 176.870 -0.057 0.000 1.141 239 L CA 0.047 54.824 54.840 -0.106 0.000 0.877 239 L CB -0.455 41.548 42.059 -0.092 0.000 1.009 239 L HN 0.129 nan 8.230 nan 0.000 0.447 240 K N -0.219 120.163 120.400 -0.030 0.000 2.374 240 K HA 0.099 3.303 4.320 -1.860 0.000 0.196 240 K C -0.018 176.602 176.600 0.033 0.000 1.023 240 K CA -0.069 56.223 56.287 0.007 0.000 1.103 240 K CB -0.357 32.160 32.500 0.027 0.000 0.848 240 K HN 0.174 nan 8.250 nan 0.000 0.528 241 D N 0.029 120.445 120.400 0.027 0.000 2.488 241 D HA 0.022 3.546 4.640 -1.860 0.000 0.238 241 D C 1.151 177.481 176.300 0.051 0.000 1.138 241 D CA 0.280 54.330 54.000 0.082 0.000 0.873 241 D CB 1.037 41.871 40.800 0.057 0.000 1.183 241 D HN 0.134 nan 8.370 nan 0.000 0.458 242 A N 3.497 126.355 122.820 0.064 0.000 1.873 242 A HA -0.126 3.078 4.320 -1.860 0.000 0.215 242 A C 1.908 179.510 177.584 0.029 0.000 1.186 242 A CA 0.990 53.050 52.037 0.038 0.000 0.616 242 A CB -0.697 18.324 19.000 0.036 0.000 0.823 242 A HN 0.667 nan 8.150 nan 0.000 0.442 243 L N -0.022 121.222 121.223 0.035 0.000 2.017 243 L HA -0.107 3.117 4.340 -1.860 0.000 0.208 243 L C 2.267 179.148 176.870 0.019 0.000 1.073 243 L CA 1.716 56.571 54.840 0.025 0.000 0.745 243 L CB -0.521 41.553 42.059 0.023 0.000 0.894 243 L HN 0.401 nan 8.230 nan 0.000 0.432 244 L N -0.416 120.810 121.223 0.005 0.000 2.046 244 L HA -0.216 3.008 4.340 -1.860 0.000 0.208 244 L C 2.410 179.284 176.870 0.006 0.000 1.077 244 L CA 1.398 56.233 54.840 -0.008 0.000 0.747 244 L CB -0.867 41.164 42.059 -0.048 0.000 0.896 244 L HN 0.416 nan 8.230 nan 0.000 0.432 245 N N -0.250 118.452 118.700 0.003 0.000 2.188 245 N HA -0.157 3.467 4.740 -1.860 0.000 0.184 245 N C 2.133 177.648 175.510 0.008 0.000 1.018 245 N CA 1.753 54.804 53.050 0.002 0.000 0.858 245 N CB -0.039 38.449 38.487 0.001 0.000 0.989 245 N HN 0.371 nan 8.380 nan 0.000 0.426 246 S N 1.089 116.796 115.700 0.012 0.000 2.387 246 S HA 0.014 3.368 4.470 -1.860 0.000 0.226 246 S C 2.138 176.750 174.600 0.020 0.000 1.026 246 S CA 0.421 58.626 58.200 0.009 0.000 0.972 246 S CB -0.472 62.733 63.200 0.008 0.000 0.814 246 S HN 0.208 nan 8.310 nan 0.000 0.477 247 L N 1.255 122.509 121.223 0.052 0.000 2.141 247 L HA 0.082 3.305 4.340 -1.860 0.000 0.209 247 L C 3.000 179.958 176.870 0.146 0.000 1.094 247 L CA 0.991 55.903 54.840 0.120 0.000 0.763 247 L CB -1.211 40.947 42.059 0.165 0.000 0.908 247 L HN 0.538 nan 8.230 nan 0.000 0.437 248 G N 0.096 108.938 108.800 0.070 0.000 2.446 248 G HA2 -0.242 2.601 3.960 -1.860 0.000 0.217 248 G HA3 -0.242 2.601 3.960 -1.860 0.000 0.217 248 G C 1.684 176.585 174.900 0.001 0.000 1.168 248 G CA 0.463 45.578 45.100 0.025 0.000 0.771 248 G HN 0.125 nan 8.290 nan 0.000 0.551 249 K N 0.406 120.800 120.400 -0.010 0.000 2.063 249 K HA -0.082 3.121 4.320 -1.860 0.000 0.208 249 K C 2.394 178.954 176.600 -0.067 0.000 1.048 249 K CA 1.147 57.414 56.287 -0.034 0.000 0.928 249 K CB -0.524 31.957 32.500 -0.031 0.000 0.713 249 K HN 0.411 nan 8.250 nan 0.000 0.442 250 R N -0.235 120.209 120.500 -0.093 0.000 2.091 250 R HA -0.164 3.060 4.340 -1.860 0.000 0.238 250 R C 1.412 177.503 176.300 -0.347 0.000 1.136 250 R CA 1.633 57.593 56.100 -0.234 0.000 0.959 250 R CB -0.175 29.947 30.300 -0.297 0.000 0.856 250 R HN 0.233 nan 8.270 nan 0.000 0.437 251 Y N -0.045 120.186 120.300 -0.115 0.000 2.457 251 Y HA 0.165 3.601 4.550 -1.856 0.000 0.263 251 Y C 0.329 176.093 175.900 -0.228 0.000 1.164 251 Y CA -0.091 57.889 58.100 -0.199 0.000 1.274 251 Y CB 0.297 38.522 38.460 -0.391 0.000 1.097 251 Y HN 0.205 nan 8.280 nan 0.000 0.523 252 N N 1.160 119.825 118.700 -0.059 0.000 2.727 252 N HA -0.205 3.419 4.740 -1.860 0.000 0.249 252 N C -1.147 174.299 175.510 -0.107 0.000 1.048 252 N CA 0.594 53.603 53.050 -0.068 0.000 0.714 252 N CB -0.613 37.841 38.487 -0.055 0.000 0.959 252 N HN 0.103 nan 8.380 nan 0.000 0.544 253 K N -0.518 119.801 120.400 -0.136 0.000 2.340 253 K HA 0.520 3.724 4.320 -1.860 0.000 0.244 253 K C 0.484 177.027 176.600 -0.096 0.000 0.973 253 K CA -0.396 55.779 56.287 -0.187 0.000 0.828 253 K CB 1.130 33.371 32.500 -0.431 0.000 1.226 253 K HN 0.285 nan 8.250 nan 0.000 0.437 254 T N -2.339 112.173 114.554 -0.070 0.000 2.847 254 T HA 0.346 3.579 4.350 -1.860 0.000 0.279 254 T C 1.413 176.097 174.700 -0.027 0.000 0.984 254 T CA -0.158 61.919 62.100 -0.037 0.000 0.988 254 T CB 1.161 70.015 68.868 -0.024 0.000 1.040 254 T HN 0.483 nan 8.240 nan 0.000 0.528 255 A N 0.809 123.617 122.820 -0.021 0.000 1.940 255 A HA 0.127 3.331 4.320 -1.860 0.000 0.219 255 A C 2.633 180.207 177.584 -0.017 0.000 1.176 255 A CA 1.933 53.958 52.037 -0.021 0.000 0.631 255 A CB -1.600 17.378 19.000 -0.036 0.000 0.814 255 A HN 1.235 nan 8.150 nan 0.000 0.446 256 A N -0.659 122.150 122.820 -0.019 0.000 1.883 256 A HA -0.264 2.940 4.320 -1.860 0.000 0.217 256 A C 2.125 179.717 177.584 0.013 0.000 1.186 256 A CA 1.827 53.859 52.037 -0.009 0.000 0.624 256 A CB -0.629 18.367 19.000 -0.007 0.000 0.822 256 A HN 0.659 nan 8.150 nan 0.000 0.444 257 Q N -0.835 118.975 119.800 0.017 0.000 2.124 257 Q HA -0.105 3.119 4.340 -1.860 0.000 0.202 257 Q C 1.987 178.067 176.000 0.133 0.000 0.977 257 Q CA 1.191 57.025 55.803 0.051 0.000 0.850 257 Q CB -0.225 28.521 28.738 0.014 0.000 0.901 257 Q HN 0.611 nan 8.270 nan 0.000 0.429 258 I N -0.038 120.596 120.570 0.106 0.000 2.252 258 I HA -0.201 2.853 4.170 -1.860 0.000 0.245 258 I C 2.267 178.455 176.117 0.119 0.000 1.102 258 I CA 1.023 62.416 61.300 0.155 0.000 1.385 258 I CB -1.056 37.001 38.000 0.095 0.000 1.064 258 I HN 0.066 nan 8.210 nan 0.000 0.414 259 V N 1.152 121.109 119.914 0.072 0.000 2.287 259 V HA -0.262 2.742 4.120 -1.860 0.000 0.248 259 V C 2.623 178.801 176.094 0.141 0.000 1.053 259 V CA 1.556 63.914 62.300 0.097 0.000 1.027 259 V CB -0.454 31.388 31.823 0.031 0.000 0.646 259 V HN 0.320 nan 8.190 nan 0.000 0.447 260 L N -0.533 120.727 121.223 0.062 0.000 2.056 260 L HA -0.177 3.047 4.340 -1.860 0.000 0.207 260 L C 2.714 179.545 176.870 -0.066 0.000 1.078 260 L CA 1.728 56.568 54.840 -0.000 0.000 0.749 260 L CB -0.627 41.405 42.059 -0.044 0.000 0.901 260 L HN 0.257 nan 8.230 nan 0.000 0.433 261 R N 0.352 120.801 120.500 -0.085 0.000 2.096 261 R HA -0.230 2.994 4.340 -1.860 0.000 0.235 261 R C 2.196 178.415 176.300 -0.135 0.000 1.127 261 R CA 1.539 57.497 56.100 -0.236 0.000 0.968 261 R CB -0.822 29.227 30.300 -0.418 0.000 0.861 261 R HN 0.253 nan 8.270 nan 0.000 0.440 262 F N 1.069 120.942 119.950 -0.129 0.000 2.065 262 F HA -0.252 3.162 4.527 -1.855 0.000 0.298 262 F C 1.784 177.539 175.800 -0.075 0.000 1.112 262 F CA 2.077 60.027 58.000 -0.084 0.000 1.212 262 F CB -0.641 38.340 39.000 -0.032 0.000 0.975 262 F HN 0.114 nan 8.300 nan 0.000 0.476 263 N N 0.994 119.557 118.700 -0.229 0.000 2.171 263 N HA -0.125 3.499 4.740 -1.860 0.000 0.184 263 N C 2.069 177.420 175.510 -0.265 0.000 1.021 263 N CA 1.757 54.601 53.050 -0.343 0.000 0.854 263 N CB -0.473 37.965 38.487 -0.081 0.000 0.994 263 N HN 0.654 nan 8.380 nan 0.000 0.426 264 I N -0.826 119.630 120.570 -0.190 0.000 2.315 264 I HA -0.154 2.900 4.170 -1.860 0.000 0.248 264 I C 2.192 178.208 176.117 -0.170 0.000 1.117 264 I CA 1.225 62.433 61.300 -0.153 0.000 1.404 264 I CB -0.486 37.426 38.000 -0.145 0.000 1.071 264 I HN -0.001 nan 8.210 nan 0.000 0.419 265 Q N 1.873 121.543 119.800 -0.218 0.000 2.291 265 Q HA -0.149 3.075 4.340 -1.860 0.000 0.206 265 Q C 2.035 177.918 176.000 -0.194 0.000 0.976 265 Q CA 1.412 57.099 55.803 -0.194 0.000 0.875 265 Q CB -0.024 28.595 28.738 -0.199 0.000 0.927 265 Q HN 0.667 nan 8.270 nan 0.000 0.450 266 R N -1.466 118.871 120.500 -0.271 0.000 2.388 266 R HA 0.184 3.408 4.340 -1.860 0.000 0.247 266 R C 0.652 176.852 176.300 -0.167 0.000 0.931 266 R CA 0.670 56.625 56.100 -0.242 0.000 1.082 266 R CB 0.128 30.206 30.300 -0.371 0.000 1.135 266 R HN 0.184 nan 8.270 nan 0.000 0.525 267 G N 0.832 109.553 108.800 -0.132 0.000 2.147 267 G HA2 -0.246 2.598 3.960 -1.860 0.000 0.244 267 G HA3 -0.246 2.598 3.960 -1.860 0.000 0.244 267 G C -0.126 174.730 174.900 -0.072 0.000 1.005 267 G CA 0.189 45.239 45.100 -0.084 0.000 0.713 267 G HN 0.217 nan 8.290 nan 0.000 0.515 268 V N 1.073 120.929 119.914 -0.096 0.000 2.370 268 V HA 0.485 3.489 4.120 -1.860 0.000 0.279 268 V C 1.079 177.157 176.094 -0.028 0.000 1.029 268 V CA -0.820 61.442 62.300 -0.062 0.000 0.870 268 V CB 1.736 33.505 31.823 -0.091 0.000 0.984 268 V HN 0.255 nan 8.190 nan 0.000 0.451 269 V N 6.300 126.223 119.914 0.015 0.000 2.740 269 V HA 0.219 3.223 4.120 -1.860 0.000 0.303 269 V C 0.221 176.352 176.094 0.062 0.000 1.054 269 V CA 0.060 62.394 62.300 0.056 0.000 1.106 269 V CB 1.396 33.280 31.823 0.102 0.000 0.957 269 V HN 0.762 nan 8.190 nan 0.000 0.486 270 V N 3.969 123.916 119.914 0.055 0.000 2.680 270 V HA 0.715 3.719 4.120 -1.860 0.000 0.309 270 V C -0.308 175.818 176.094 0.054 0.000 1.052 270 V CA -0.723 61.611 62.300 0.056 0.000 0.908 270 V CB 1.789 33.631 31.823 0.032 0.000 1.001 270 V HN 0.788 nan 8.190 nan 0.000 0.431 271 I N 0.733 121.345 120.570 0.071 0.000 2.954 271 I HA 0.529 3.583 4.170 -1.860 0.000 0.312 271 I C -2.592 173.579 176.117 0.089 0.000 1.391 271 I CA -1.837 59.491 61.300 0.046 0.000 0.906 271 I CB 1.176 39.188 38.000 0.020 0.000 2.079 271 I HN 0.401 nan 8.210 nan 0.000 0.618 272 P HA 0.021 nan 4.420 nan 0.000 0.268 272 P C -0.622 176.724 177.300 0.076 0.000 1.205 272 P CA 0.058 63.213 63.100 0.092 0.000 0.771 272 P CB 1.183 32.946 31.700 0.104 0.000 0.858 273 K N 2.140 122.551 120.400 0.018 0.000 2.183 273 K HA 0.408 3.612 4.320 -1.860 0.000 0.274 273 K C -0.942 175.625 176.600 -0.054 0.000 1.009 273 K CA -0.327 55.937 56.287 -0.039 0.000 0.888 273 K CB 0.789 33.203 32.500 -0.143 0.000 1.078 273 K HN 0.437 nan 8.250 nan 0.000 0.459 274 S N 4.627 120.325 115.700 -0.005 0.000 2.548 274 S HA 0.486 3.840 4.470 -1.860 0.000 0.276 274 S C -0.535 174.202 174.600 0.230 0.000 1.129 274 S CA -0.666 57.547 58.200 0.022 0.000 0.931 274 S CB 0.599 63.833 63.200 0.056 0.000 1.068 274 S HN 0.598 nan 8.310 nan 0.000 0.480 275 F N 2.992 122.907 119.950 -0.057 0.000 2.684 275 F HA 0.315 3.722 4.527 -1.867 0.000 0.298 275 F C 1.115 176.886 175.800 -0.049 0.000 1.120 275 F CA -0.655 57.306 58.000 -0.065 0.000 1.332 275 F CB 0.406 39.362 39.000 -0.073 0.000 0.986 275 F HN 0.486 nan 8.300 nan 0.000 0.524 276 N N 1.947 120.729 118.700 0.138 0.000 2.424 276 N HA 0.102 3.726 4.740 -1.860 0.000 0.271 276 N C 0.742 176.284 175.510 0.054 0.000 0.985 276 N CA -0.166 52.927 53.050 0.072 0.000 0.921 276 N CB 2.032 40.549 38.487 0.050 0.000 1.149 276 N HN 0.309 nan 8.380 nan 0.000 0.492 277 L N 4.147 125.390 121.223 0.033 0.000 2.083 277 L HA -0.077 3.147 4.340 -1.860 0.000 0.209 277 L C 1.564 178.461 176.870 0.044 0.000 1.083 277 L CA 1.776 56.633 54.840 0.027 0.000 0.752 277 L CB -0.027 42.039 42.059 0.012 0.000 0.899 277 L HN 0.522 nan 8.230 nan 0.000 0.433 278 E N 0.225 120.450 120.200 0.042 0.000 2.072 278 E HA -0.134 3.100 4.350 -1.860 0.000 0.191 278 E C 2.351 178.989 176.600 0.064 0.000 0.985 278 E CA 1.247 57.676 56.400 0.048 0.000 0.801 278 E CB -0.175 29.546 29.700 0.035 0.000 0.750 278 E HN 0.489 nan 8.360 nan 0.000 0.452 279 R N -0.130 120.406 120.500 0.061 0.000 2.115 279 R HA 0.090 3.314 4.340 -1.860 0.000 0.226 279 R C 2.417 178.785 176.300 0.114 0.000 1.100 279 R CA 0.649 56.791 56.100 0.071 0.000 0.980 279 R CB -0.255 30.074 30.300 0.049 0.000 0.875 279 R HN 0.198 nan 8.270 nan 0.000 0.445 280 I N 1.302 121.941 120.570 0.115 0.000 2.208 280 I HA -0.332 2.721 4.170 -1.860 0.000 0.245 280 I C 2.075 178.365 176.117 0.288 0.000 1.097 280 I CA 1.603 63.001 61.300 0.163 0.000 1.363 280 I CB -0.167 37.864 38.000 0.053 0.000 1.051 280 I HN 0.131 nan 8.210 nan 0.000 0.413 281 K N 0.318 120.838 120.400 0.199 0.000 2.057 281 K HA -0.223 2.981 4.320 -1.860 0.000 0.206 281 K C 2.058 178.783 176.600 0.209 0.000 1.050 281 K CA 1.430 57.847 56.287 0.216 0.000 0.935 281 K CB -0.281 32.303 32.500 0.139 0.000 0.715 281 K HN 0.346 nan 8.250 nan 0.000 0.439 282 E N 1.422 121.709 120.200 0.145 0.000 2.070 282 E HA -0.233 3.001 4.350 -1.860 0.000 0.197 282 E C 1.567 178.230 176.600 0.105 0.000 1.004 282 E CA 1.353 57.815 56.400 0.102 0.000 0.805 282 E CB 0.046 29.786 29.700 0.066 0.000 0.744 282 E HN 0.211 nan 8.360 nan 0.000 0.451 283 N N -0.197 118.592 118.700 0.149 0.000 2.381 283 N HA -0.136 3.488 4.740 -1.860 0.000 0.182 283 N C 1.294 176.852 175.510 0.080 0.000 1.025 283 N CA 0.683 53.809 53.050 0.126 0.000 0.888 283 N CB -0.328 38.279 38.487 0.201 0.000 0.965 283 N HN 0.234 nan 8.380 nan 0.000 0.438 284 F N 1.651 121.570 119.950 -0.051 0.000 2.710 284 F HA 0.109 3.506 4.527 -1.883 0.000 0.298 284 F C 0.539 176.242 175.800 -0.161 0.000 1.137 284 F CA 0.234 58.093 58.000 -0.236 0.000 1.444 284 F CB 0.211 39.051 39.000 -0.267 0.000 1.111 284 F HN -0.143 nan 8.300 nan 0.000 0.580 285 Q N 2.218 121.997 119.800 -0.036 0.000 3.184 285 Q HA 0.171 3.395 4.340 -1.860 0.000 0.288 285 Q C 0.738 176.666 176.000 -0.121 0.000 1.412 285 Q CA 0.307 56.080 55.803 -0.050 0.000 0.991 285 Q CB -0.774 27.996 28.738 0.052 0.000 1.688 285 Q HN 0.697 nan 8.270 nan 0.000 0.554 286 I N -4.646 115.644 120.570 -0.467 0.000 3.966 286 I HA 0.275 3.329 4.170 -1.860 0.000 0.324 286 I C -0.203 175.453 176.117 -0.767 0.000 1.517 286 I CA -0.218 60.783 61.300 -0.499 0.000 1.117 286 I CB 0.132 37.739 38.000 -0.654 0.000 1.190 286 I HN -0.090 nan 8.210 nan 0.000 0.466 287 F N 1.811 121.634 119.950 -0.213 0.000 2.682 287 F HA 0.202 3.603 4.527 -1.877 0.000 0.308 287 F C 1.231 176.971 175.800 -0.100 0.000 1.093 287 F CA -0.450 57.418 58.000 -0.219 0.000 1.244 287 F CB 0.176 39.025 39.000 -0.252 0.000 1.052 287 F HN 0.172 nan 8.300 nan 0.000 0.573 288 D N 0.067 120.550 120.400 0.138 0.000 2.402 288 D HA 0.102 3.626 4.640 -1.860 0.000 0.216 288 D C 0.047 176.495 176.300 0.247 0.000 1.128 288 D CA 0.049 54.150 54.000 0.167 0.000 0.833 288 D CB -0.507 40.386 40.800 0.155 0.000 0.971 288 D HN 0.203 nan 8.370 nan 0.000 0.503 289 F N -0.542 119.371 119.950 -0.061 0.000 2.711 289 F HA 0.732 4.144 4.527 -1.858 0.000 0.313 289 F C -1.240 174.472 175.800 -0.147 0.000 1.141 289 F CA -1.476 56.470 58.000 -0.090 0.000 0.941 289 F CB 1.093 40.000 39.000 -0.156 0.000 1.349 289 F HN -0.126 nan 8.300 nan 0.000 0.464 290 S N 1.068 116.590 115.700 -0.297 0.000 2.588 290 S HA 0.818 4.172 4.470 -1.860 0.000 0.275 290 S C -1.496 172.941 174.600 -0.272 0.000 1.130 290 S CA -0.960 56.986 58.200 -0.423 0.000 0.855 290 S CB 1.728 64.809 63.200 -0.198 0.000 1.116 290 S HN 0.899 nan 8.310 nan 0.000 0.472 291 L N 2.417 123.499 121.223 -0.235 0.000 2.334 291 L HA 0.512 3.736 4.340 -1.860 0.000 0.277 291 L C 1.124 178.022 176.870 0.047 0.000 1.075 291 L CA -0.633 54.179 54.840 -0.047 0.000 0.804 291 L CB 1.589 43.642 42.059 -0.010 0.000 1.174 291 L HN 1.007 nan 8.230 nan 0.000 0.438 292 T N -2.241 112.392 114.554 0.131 0.000 2.813 292 T HA 0.054 3.288 4.350 -1.860 0.000 0.297 292 T C 0.899 175.642 174.700 0.072 0.000 1.036 292 T CA -0.497 61.661 62.100 0.097 0.000 1.044 292 T CB 1.196 70.130 68.868 0.111 0.000 0.993 292 T HN 0.658 nan 8.240 nan 0.000 0.535 293 E N 0.242 120.473 120.200 0.051 0.000 2.118 293 E HA -0.172 3.061 4.350 -1.860 0.000 0.195 293 E C 2.008 178.642 176.600 0.055 0.000 0.992 293 E CA 1.766 58.193 56.400 0.045 0.000 0.804 293 E CB -0.320 29.398 29.700 0.029 0.000 0.741 293 E HN 0.892 nan 8.360 nan 0.000 0.458 294 E N 0.314 120.547 120.200 0.055 0.000 2.077 294 E HA -0.227 3.007 4.350 -1.860 0.000 0.193 294 E C 1.865 178.504 176.600 0.064 0.000 0.989 294 E CA 1.630 58.061 56.400 0.052 0.000 0.800 294 E CB -0.081 29.647 29.700 0.046 0.000 0.746 294 E HN 0.379 nan 8.360 nan 0.000 0.452 295 E N -0.461 119.791 120.200 0.086 0.000 2.058 295 E HA -0.208 3.026 4.350 -1.860 0.000 0.194 295 E C 2.081 178.741 176.600 0.099 0.000 0.997 295 E CA 1.416 57.877 56.400 0.102 0.000 0.801 295 E CB -0.068 29.726 29.700 0.156 0.000 0.746 295 E HN 0.339 nan 8.360 nan 0.000 0.450 296 M N 0.800 120.474 119.600 0.123 0.000 2.108 296 M HA -0.181 3.183 4.480 -1.860 0.000 0.261 296 M C 1.945 178.347 176.300 0.170 0.000 1.066 296 M CA 1.599 57.017 55.300 0.196 0.000 1.107 296 M CB -0.707 31.988 32.600 0.158 0.000 1.356 296 M HN 0.035 nan 8.290 nan 0.000 0.406 297 K N -0.059 120.401 120.400 0.100 0.000 2.057 297 K HA -0.161 3.043 4.320 -1.860 0.000 0.207 297 K C 1.541 178.166 176.600 0.042 0.000 1.049 297 K CA 1.278 57.608 56.287 0.071 0.000 0.931 297 K CB -0.275 32.253 32.500 0.046 0.000 0.714 297 K HN 0.297 nan 8.250 nan 0.000 0.440 298 D N 1.055 121.473 120.400 0.031 0.000 2.178 298 D HA -0.091 3.433 4.640 -1.860 0.000 0.202 298 D C 1.915 178.193 176.300 -0.036 0.000 0.974 298 D CA 0.936 54.940 54.000 0.006 0.000 0.841 298 D CB -0.123 40.688 40.800 0.017 0.000 0.953 298 D HN 0.210 nan 8.370 nan 0.000 0.478 299 I N 0.748 121.265 120.570 -0.088 0.000 2.286 299 I HA -0.150 2.904 4.170 -1.860 0.000 0.245 299 I C 2.367 178.277 176.117 -0.344 0.000 1.104 299 I CA 0.733 61.859 61.300 -0.289 0.000 1.397 299 I CB -0.155 37.514 38.000 -0.552 0.000 1.072 299 I HN -0.117 nan 8.210 nan 0.000 0.417 300 E N 1.303 121.409 120.200 -0.157 0.000 2.160 300 E HA -0.215 3.019 4.350 -1.860 0.000 0.195 300 E C 2.224 178.821 176.600 -0.006 0.000 0.991 300 E CA 1.352 57.766 56.400 0.023 0.000 0.810 300 E CB -0.027 29.792 29.700 0.197 0.000 0.742 300 E HN 0.479 nan 8.360 nan 0.000 0.466 301 A N 0.579 123.390 122.820 -0.016 0.000 2.125 301 A HA -0.099 3.105 4.320 -1.860 0.000 0.219 301 A C 2.187 179.766 177.584 -0.008 0.000 1.156 301 A CA 0.570 52.601 52.037 -0.009 0.000 0.671 301 A CB -0.464 18.533 19.000 -0.005 0.000 0.794 301 A HN 0.212 nan 8.150 nan 0.000 0.459 302 L N -0.332 120.891 121.223 -0.000 0.000 2.362 302 L HA -0.081 3.142 4.340 -1.860 0.000 0.219 302 L C 0.909 177.826 176.870 0.078 0.000 1.134 302 L CA -0.011 54.868 54.840 0.066 0.000 0.807 302 L CB -0.752 41.402 42.059 0.158 0.000 0.927 302 L HN 0.375 nan 8.230 nan 0.000 0.447 303 N N 1.607 120.333 118.700 0.043 0.000 2.332 303 N HA -0.127 3.497 4.740 -1.860 0.000 0.274 303 N C 0.759 176.254 175.510 -0.024 0.000 1.351 303 N CA 0.732 53.795 53.050 0.022 0.000 0.875 303 N CB 0.495 38.961 38.487 -0.035 0.000 1.140 303 N HN 0.139 nan 8.380 nan 0.000 0.489 304 K N 2.271 122.660 120.400 -0.020 0.000 2.361 304 K HA 0.087 3.291 4.320 -1.860 0.000 0.196 304 K C -0.103 176.496 176.600 -0.002 0.000 1.039 304 K CA -0.118 56.134 56.287 -0.059 0.000 1.001 304 K CB 0.078 32.491 32.500 -0.146 0.000 0.795 304 K HN 0.565 nan 8.250 nan 0.000 0.495 305 N N 0.887 119.598 118.700 0.019 0.000 2.710 305 N HA -0.155 3.469 4.740 -1.860 0.000 0.249 305 N C -1.334 174.352 175.510 0.293 0.000 1.059 305 N CA 0.769 53.857 53.050 0.064 0.000 0.720 305 N CB -1.128 37.342 38.487 -0.028 0.000 0.983 305 N HN -0.048 nan 8.380 nan 0.000 0.544 306 V N 0.940 121.042 119.914 0.314 0.000 2.483 306 V HA 0.364 3.368 4.120 -1.860 0.000 0.297 306 V C 0.596 176.576 176.094 -0.190 0.000 1.027 306 V CA -0.927 61.404 62.300 0.052 0.000 0.855 306 V CB 2.024 33.799 31.823 -0.079 0.000 0.995 306 V HN 0.177 nan 8.190 nan 0.000 0.424 307 R N 2.996 123.137 120.500 -0.598 0.000 2.500 307 R HA 0.578 3.802 4.340 -1.860 0.000 0.277 307 R C 0.058 176.101 176.300 -0.428 0.000 1.026 307 R CA -0.532 55.036 56.100 -0.886 0.000 1.058 307 R CB 1.039 30.608 30.300 -1.219 0.000 1.078 307 R HN 0.484 nan 8.270 nan 0.000 0.509 308 F N 0.341 120.239 119.950 -0.087 0.000 2.293 308 F HA 0.040 3.450 4.527 -1.862 0.000 0.297 308 F C 0.797 176.608 175.800 0.018 0.000 1.089 308 F CA 0.225 58.235 58.000 0.016 0.000 1.377 308 F CB 0.660 39.705 39.000 0.075 0.000 1.051 308 F HN 0.134 nan 8.300 nan 0.000 0.511 309 V N 1.143 121.146 119.914 0.148 0.000 2.275 309 V HA 0.133 3.137 4.120 -1.860 0.000 0.272 309 V C 0.236 176.387 176.094 0.095 0.000 1.028 309 V CA -0.358 62.057 62.300 0.192 0.000 0.810 309 V CB 0.788 32.794 31.823 0.305 0.000 1.043 309 V HN 0.235 nan 8.190 nan 0.000 0.453 310 E N 3.239 123.532 120.200 0.155 0.000 2.452 310 E HA 0.141 3.374 4.350 -1.860 0.000 0.197 310 E C 0.296 177.189 176.600 0.489 0.000 1.022 310 E CA -0.196 56.333 56.400 0.216 0.000 0.890 310 E CB 0.379 30.162 29.700 0.138 0.000 0.918 310 E HN 0.458 nan 8.360 nan 0.000 0.496 311 L N 0.805 122.260 121.223 0.387 0.000 3.737 311 L HA -0.247 2.977 4.340 -1.860 0.000 0.418 311 L C 0.919 177.893 176.870 0.174 0.000 1.216 311 L CA 0.461 55.487 54.840 0.311 0.000 0.915 311 L CB -1.885 40.509 42.059 0.559 0.000 1.834 311 L HN 0.284 nan 8.230 nan 0.000 0.943 312 L N -1.050 120.217 121.223 0.074 0.000 2.187 312 L HA -0.234 2.990 4.340 -1.860 0.000 0.213 312 L C 2.476 179.268 176.870 -0.130 0.000 1.100 312 L CA 1.907 56.743 54.840 -0.008 0.000 0.765 312 L CB -0.399 41.655 42.059 -0.008 0.000 0.904 312 L HN 0.685 nan 8.230 nan 0.000 0.437 313 M N -2.297 117.131 119.600 -0.286 0.000 2.632 313 M HA -0.163 3.201 4.480 -1.860 0.000 0.256 313 M C 0.666 176.788 176.300 -0.296 0.000 1.080 313 M CA 1.492 56.597 55.300 -0.326 0.000 1.084 313 M CB -0.732 31.578 32.600 -0.484 0.000 1.439 313 M HN 0.268 nan 8.290 nan 0.000 0.509 314 W N 1.922 123.165 121.300 -0.095 0.000 2.653 314 W HA 0.352 3.894 4.660 -1.863 0.000 0.391 314 W C 1.831 178.282 176.519 -0.114 0.000 0.962 314 W CA -0.548 56.768 57.345 -0.048 0.000 1.900 314 W CB -0.748 28.728 29.460 0.027 0.000 1.176 314 W HN 0.456 nan 8.180 nan 0.000 0.582 315 R N 1.684 122.015 120.500 -0.281 0.000 2.237 315 R HA -0.129 3.095 4.340 -1.860 0.000 0.219 315 R C 0.865 177.048 176.300 -0.196 0.000 1.080 315 R CA 2.069 57.595 56.100 -0.957 0.000 0.995 315 R CB -0.383 29.515 30.300 -0.670 0.000 0.875 315 R HN 0.001 nan 8.270 nan 0.000 0.462 316 D N -0.928 119.522 120.400 0.083 0.000 2.346 316 D HA -0.108 3.416 4.640 -1.860 0.000 0.206 316 D C 0.505 176.969 176.300 0.273 0.000 1.001 316 D CA 0.051 54.166 54.000 0.193 0.000 0.871 316 D CB -0.769 40.147 40.800 0.193 0.000 0.943 316 D HN 0.201 nan 8.370 nan 0.000 0.518 317 H N 1.973 121.167 119.070 0.207 0.000 3.034 317 H HA 0.031 3.472 4.556 -1.859 0.000 0.324 317 H C -1.494 173.858 175.328 0.039 0.000 1.015 317 H CA -0.881 55.167 56.048 0.000 0.000 1.429 317 H CB 1.503 31.032 29.762 -0.389 0.000 1.429 317 H HN -0.190 nan 8.280 nan 0.000 0.585 318 P HA -0.165 nan 4.420 nan 0.000 0.217 318 P C 0.632 178.033 177.300 0.168 0.000 1.148 318 P CA 1.368 64.502 63.100 0.057 0.000 0.834 318 P CB 0.392 32.044 31.700 -0.081 0.000 0.783 319 E N -2.519 117.905 120.200 0.373 0.000 2.465 319 E HA 0.035 3.269 4.350 -1.860 0.000 0.195 319 E C 0.001 176.534 176.600 -0.112 0.000 1.028 319 E CA -0.629 55.787 56.400 0.026 0.000 0.899 319 E CB -0.676 28.948 29.700 -0.127 0.000 1.032 319 E HN 0.399 nan 8.360 nan 0.000 0.468 320 Y N 3.764 123.992 120.300 -0.119 0.000 2.887 320 Y HA -0.090 3.345 4.550 -1.858 0.000 0.350 320 Y C -1.192 174.487 175.900 -0.368 0.000 1.294 320 Y CA -0.690 57.252 58.100 -0.263 0.000 1.622 320 Y CB 0.855 39.191 38.460 -0.206 0.000 1.201 320 Y HN -0.001 nan 8.280 nan 0.000 0.546 321 P HA -0.036 nan 4.420 nan 0.000 0.240 321 P C 0.162 177.095 177.300 -0.612 0.000 1.190 321 P CA 1.038 63.647 63.100 -0.817 0.000 0.781 321 P CB 0.086 31.254 31.700 -0.887 0.000 0.931 322 F N -1.525 117.881 119.950 -0.907 0.000 2.647 322 F HA 0.218 3.627 4.527 -1.863 0.000 0.300 322 F C 2.064 177.838 175.800 -0.044 0.000 1.106 322 F CA -0.587 57.173 58.000 -0.400 0.000 1.313 322 F CB -0.132 38.650 39.000 -0.364 0.000 1.007 322 F HN -0.064 nan 8.300 nan 0.000 0.536 323 H N -0.184 119.054 119.070 0.281 0.000 2.372 323 H HA 0.017 3.458 4.556 -1.859 0.000 0.301 323 H C 0.506 175.927 175.328 0.154 0.000 1.065 323 H CA 0.649 56.856 56.048 0.266 0.000 1.364 323 H CB -0.251 29.652 29.762 0.235 0.000 1.406 323 H HN 0.126 nan 8.280 nan 0.000 0.521 324 D N 0.823 121.346 120.400 0.206 0.000 2.378 324 D HA -0.066 3.457 4.640 -1.860 0.000 0.238 324 D C 1.578 177.953 176.300 0.125 0.000 1.180 324 D CA 0.118 54.177 54.000 0.098 0.000 0.895 324 D CB 1.037 41.824 40.800 -0.022 0.000 1.192 324 D HN 0.334 nan 8.370 nan 0.000 0.438 325 E N 0.610 120.878 120.200 0.114 0.000 2.208 325 E HA -0.135 3.098 4.350 -1.860 0.000 0.193 325 E C -0.252 176.524 176.600 0.293 0.000 0.988 325 E CA 0.840 57.358 56.400 0.196 0.000 0.828 325 E CB 0.233 30.061 29.700 0.213 0.000 0.763 325 E HN 0.616 nan 8.360 nan 0.000 0.478 326 Y N 0.000 120.317 120.300 0.029 0.000 2.660 326 Y HA 0.000 3.433 4.550 -1.862 0.000 0.201 326 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 326 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758