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 3g1r_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 0.000 176.293 176.300 -0.011 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 3 L N 1.792 123.024 121.223 0.015 0.000 2.380 3 L HA 0.508 3.880 4.340 -1.612 0.000 0.273 3 L C 0.443 177.285 176.870 -0.046 0.000 1.138 3 L CA 0.038 54.895 54.840 0.029 0.000 0.832 3 L CB 1.293 43.463 42.059 0.185 0.000 1.124 3 L HN 0.336 nan 8.230 nan 0.000 0.454 4 S N 1.213 116.728 115.700 -0.308 0.000 2.651 4 S HA 0.627 4.129 4.470 -1.612 0.000 0.279 4 S C 0.488 174.566 174.600 -0.869 0.000 1.148 4 S CA -0.221 57.725 58.200 -0.423 0.000 0.837 4 S CB 1.664 64.761 63.200 -0.171 0.000 1.138 4 S HN 0.614 nan 8.310 nan 0.000 0.478 5 A N 1.079 123.530 122.820 -0.615 0.000 1.908 5 A HA 0.181 3.534 4.320 -1.612 0.000 0.218 5 A C 2.198 179.783 177.584 0.002 0.000 1.181 5 A CA 2.091 53.897 52.037 -0.386 0.000 0.627 5 A CB -1.527 17.496 19.000 0.039 0.000 0.818 5 A HN 1.543 nan 8.150 nan 0.000 0.445 6 A N -1.924 120.864 122.820 -0.054 0.000 2.072 6 A HA 0.351 3.704 4.320 -1.612 0.000 0.216 6 A C 1.248 178.753 177.584 -0.132 0.000 1.156 6 A CA 1.245 53.263 52.037 -0.032 0.000 0.701 6 A CB -0.157 18.830 19.000 -0.021 0.000 0.816 6 A HN 0.750 nan 8.150 nan 0.000 0.458 7 S N 0.329 115.911 115.700 -0.196 0.000 2.673 7 S HA 0.434 3.937 4.470 -1.612 0.000 0.256 7 S C -0.492 173.966 174.600 -0.237 0.000 1.141 7 S CA -0.536 57.523 58.200 -0.236 0.000 1.109 7 S CB 0.081 63.202 63.200 -0.132 0.000 1.101 7 S HN 0.572 nan 8.310 nan 0.000 0.471 8 H N 2.698 121.660 119.070 -0.179 0.000 3.038 8 H HA 0.398 3.971 4.556 -1.638 0.000 0.238 8 H C -0.362 174.941 175.328 -0.043 0.000 1.246 8 H CA -0.709 55.248 56.048 -0.152 0.000 0.966 8 H CB -0.184 29.402 29.762 -0.293 0.000 2.394 8 H HN 0.372 nan 8.280 nan 0.000 0.633 9 R N 1.882 122.323 120.500 -0.099 0.000 2.410 9 R HA 0.522 3.895 4.340 -1.612 0.000 0.288 9 R C 0.276 176.562 176.300 -0.023 0.000 1.051 9 R CA -0.533 55.533 56.100 -0.056 0.000 1.021 9 R CB 1.812 32.062 30.300 -0.083 0.000 1.032 9 R HN 0.399 nan 8.270 nan 0.000 0.481 10 I N -0.606 119.951 120.570 -0.021 0.000 2.646 10 I HA 0.583 3.785 4.170 -1.612 0.000 0.299 10 I C -2.473 173.634 176.117 -0.017 0.000 1.036 10 I CA -3.244 58.048 61.300 -0.014 0.000 1.074 10 I CB 2.288 40.285 38.000 -0.005 0.000 1.258 10 I HN 0.363 nan 8.210 nan 0.000 0.430 11 P HA 0.237 nan 4.420 nan 0.000 0.268 11 P C -0.949 176.358 177.300 0.012 0.000 1.205 11 P CA 0.053 63.156 63.100 0.004 0.000 0.771 11 P CB 1.139 32.841 31.700 0.003 0.000 0.858 12 L N 1.850 123.091 121.223 0.030 0.000 2.352 12 L HA 0.254 3.626 4.340 -1.612 0.000 0.269 12 L C 1.896 178.793 176.870 0.046 0.000 1.034 12 L CA -0.489 54.380 54.840 0.047 0.000 0.806 12 L CB 1.317 43.424 42.059 0.080 0.000 1.244 12 L HN 0.357 nan 8.230 nan 0.000 0.447 13 S N -1.425 114.306 115.700 0.051 0.000 2.515 13 S HA -0.118 3.385 4.470 -1.612 0.000 0.231 13 S C 0.842 175.476 174.600 0.057 0.000 0.987 13 S CA 0.773 59.001 58.200 0.047 0.000 0.936 13 S CB -0.397 62.832 63.200 0.049 0.000 0.766 13 S HN 0.808 nan 8.310 nan 0.000 0.528 14 D N -0.138 120.302 120.400 0.067 0.000 2.340 14 D HA 0.302 3.975 4.640 -1.612 0.000 0.217 14 D C 1.357 177.686 176.300 0.049 0.000 1.081 14 D CA 0.436 54.477 54.000 0.068 0.000 0.842 14 D CB -0.393 40.453 40.800 0.076 0.000 0.934 14 D HN 0.502 nan 8.370 nan 0.000 0.511 15 G N -0.211 108.614 108.800 0.042 0.000 2.194 15 G HA2 -0.274 2.718 3.960 -1.612 0.000 0.236 15 G HA3 -0.274 2.718 3.960 -1.612 0.000 0.236 15 G C 0.350 175.270 174.900 0.034 0.000 0.987 15 G CA -0.080 45.038 45.100 0.031 0.000 0.635 15 G HN 0.397 nan 8.290 nan 0.000 0.520 16 N N 0.542 119.272 118.700 0.050 0.000 2.366 16 N HA 0.668 4.441 4.740 -1.612 0.000 0.277 16 N C 0.439 175.996 175.510 0.077 0.000 1.275 16 N CA 0.708 53.802 53.050 0.073 0.000 0.964 16 N CB 1.240 39.789 38.487 0.103 0.000 1.167 16 N HN 0.836 nan 8.380 nan 0.000 0.568 17 S N -1.025 114.737 115.700 0.103 0.000 2.588 17 S HA 0.671 4.173 4.470 -1.612 0.000 0.275 17 S C -0.799 173.795 174.600 -0.010 0.000 1.130 17 S CA -0.893 57.333 58.200 0.043 0.000 0.855 17 S CB 1.582 64.791 63.200 0.015 0.000 1.116 17 S HN 0.513 nan 8.310 nan 0.000 0.472 18 I N 1.401 121.859 120.570 -0.187 0.000 2.499 18 I HA 0.505 3.707 4.170 -1.612 0.000 0.288 18 I C -2.941 172.980 176.117 -0.328 0.000 1.048 18 I CA -2.769 58.166 61.300 -0.610 0.000 1.062 18 I CB 2.509 40.092 38.000 -0.694 0.000 1.238 18 I HN 0.443 nan 8.210 nan 0.000 0.426 19 P HA 0.140 nan 4.420 nan 0.000 0.267 19 P C 0.607 178.054 177.300 0.245 0.000 1.205 19 P CA 0.232 63.388 63.100 0.093 0.000 0.765 19 P CB 0.756 32.587 31.700 0.219 0.000 0.828 20 I N 3.396 124.152 120.570 0.309 0.000 3.001 20 I HA -0.008 3.194 4.170 -1.612 0.000 0.268 20 I C 0.789 176.998 176.117 0.153 0.000 1.267 20 I CA 0.638 62.051 61.300 0.188 0.000 1.472 20 I CB 0.131 38.219 38.000 0.146 0.000 1.089 20 I HN 0.289 nan 8.210 nan 0.000 0.468 21 I N 0.011 120.701 120.570 0.199 0.000 2.569 21 I HA 0.607 3.809 4.170 -1.612 0.000 0.296 21 I C -0.101 176.136 176.117 0.200 0.000 1.028 21 I CA -0.499 60.869 61.300 0.113 0.000 1.082 21 I CB 1.584 39.571 38.000 -0.022 0.000 1.264 21 I HN -0.065 nan 8.210 nan 0.000 0.429 22 G N 6.000 114.828 108.800 0.046 0.000 2.680 22 G HA2 0.529 3.522 3.960 -1.612 0.000 0.290 22 G HA3 0.529 3.522 3.960 -1.612 0.000 0.290 22 G C -2.065 172.968 174.900 0.221 0.000 1.355 22 G CA -0.757 44.328 45.100 -0.024 0.000 0.903 22 G HN 0.542 nan 8.290 nan 0.000 0.474 23 L N 1.646 122.992 121.223 0.204 0.000 2.260 23 L HA 0.674 4.047 4.340 -1.612 0.000 0.289 23 L C 0.900 177.844 176.870 0.123 0.000 1.057 23 L CA -0.198 54.688 54.840 0.077 0.000 0.811 23 L CB 0.653 42.622 42.059 -0.149 0.000 1.184 23 L HN 0.644 nan 8.230 nan 0.000 0.429 24 G N 2.211 111.090 108.800 0.133 0.000 2.527 24 G HA2 0.396 3.389 3.960 -1.612 0.000 0.248 24 G HA3 0.396 3.389 3.960 -1.612 0.000 0.248 24 G C 0.430 175.445 174.900 0.192 0.000 1.231 24 G CA 0.297 45.496 45.100 0.166 0.000 0.838 24 G HN 0.805 nan 8.290 nan 0.000 0.570 25 T N -1.820 112.891 114.554 0.262 0.000 3.209 25 T HA 0.151 3.534 4.350 -1.612 0.000 0.295 25 T C -0.011 174.769 174.700 0.132 0.000 0.977 25 T CA -0.434 61.858 62.100 0.320 0.000 0.922 25 T CB -0.345 68.782 68.868 0.432 0.000 1.152 25 T HN 0.408 nan 8.240 nan 0.000 0.527 26 Y N 2.431 122.560 120.300 -0.285 0.000 2.442 26 Y HA 0.568 4.148 4.550 -1.616 0.000 0.330 26 Y C -0.093 175.531 175.900 -0.460 0.000 1.129 26 Y CA -0.434 57.244 58.100 -0.704 0.000 1.365 26 Y CB 0.737 38.557 38.460 -1.067 0.000 1.233 26 Y HN 0.231 nan 8.280 nan 0.000 0.529 27 S N 5.213 120.125 115.700 -1.312 0.000 2.572 27 S HA 0.180 3.683 4.470 -1.612 0.000 0.274 27 S C -1.285 172.721 174.600 -0.990 0.000 1.150 27 S CA -0.945 56.649 58.200 -1.010 0.000 0.944 27 S CB 0.770 63.602 63.200 -0.612 0.000 1.071 27 S HN 0.817 nan 8.310 nan 0.000 0.479 28 E N 4.606 124.420 120.200 -0.643 0.000 2.752 28 E HA 0.003 3.386 4.350 -1.612 0.000 0.241 28 E C -1.641 174.853 176.600 -0.177 0.000 1.016 28 E CA -1.118 55.114 56.400 -0.280 0.000 0.952 28 E CB 0.565 30.235 29.700 -0.051 0.000 0.921 28 E HN 0.285 nan 8.360 nan 0.000 0.515 29 P HA -0.275 nan 4.420 nan 0.000 0.215 29 P C 0.809 178.100 177.300 -0.015 0.000 1.163 29 P CA 2.091 65.164 63.100 -0.046 0.000 0.894 29 P CB 0.042 31.745 31.700 0.005 0.000 0.791 30 K N -0.381 120.021 120.400 0.003 0.000 2.211 30 K HA -0.036 3.317 4.320 -1.612 0.000 0.203 30 K C 1.622 178.227 176.600 0.007 0.000 1.050 30 K CA 1.897 58.192 56.287 0.013 0.000 0.945 30 K CB -0.714 31.802 32.500 0.025 0.000 0.732 30 K HN 0.168 nan 8.250 nan 0.000 0.451 31 S N -0.128 115.570 115.700 -0.003 0.000 2.568 31 S HA 0.117 3.620 4.470 -1.612 0.000 0.232 31 S C -0.194 174.403 174.600 -0.005 0.000 0.975 31 S CA -0.761 57.438 58.200 -0.003 0.000 0.949 31 S CB 0.291 63.489 63.200 -0.002 0.000 0.829 31 S HN 0.131 nan 8.310 nan 0.000 0.479 32 T N 4.552 119.104 114.554 -0.004 0.000 2.786 32 T HA 0.548 3.931 4.350 -1.612 0.000 0.283 32 T C -2.914 171.804 174.700 0.031 0.000 0.992 32 T CA -1.241 60.873 62.100 0.023 0.000 0.954 32 T CB 1.451 70.337 68.868 0.030 0.000 0.934 32 T HN 0.108 nan 8.240 nan 0.000 0.440 33 P HA 0.134 nan 4.420 nan 0.000 0.265 33 P C -0.118 177.186 177.300 0.008 0.000 1.193 33 P CA -0.475 62.635 63.100 0.016 0.000 0.765 33 P CB 0.469 32.175 31.700 0.011 0.000 0.823 34 K N 1.954 122.358 120.400 0.006 0.000 2.489 34 K HA 0.226 3.578 4.320 -1.612 0.000 0.278 34 K C 1.547 178.131 176.600 -0.027 0.000 1.000 34 K CA 1.023 57.312 56.287 0.004 0.000 1.012 34 K CB -0.404 32.108 32.500 0.021 0.000 0.903 34 K HN 0.860 nan 8.250 nan 0.000 0.485 35 G N 1.151 109.917 108.800 -0.057 0.000 2.217 35 G HA2 -0.366 2.626 3.960 -1.612 0.000 0.246 35 G HA3 -0.366 2.626 3.960 -1.612 0.000 0.246 35 G C 1.092 175.890 174.900 -0.171 0.000 0.990 35 G CA 0.697 45.740 45.100 -0.096 0.000 0.627 35 G HN 0.650 nan 8.290 nan 0.000 0.522 36 A N -0.261 122.449 122.820 -0.184 0.000 1.933 36 A HA 0.097 3.450 4.320 -1.612 0.000 0.218 36 A C 2.714 179.855 177.584 -0.738 0.000 1.175 36 A CA 2.613 54.470 52.037 -0.300 0.000 0.628 36 A CB -1.122 17.814 19.000 -0.106 0.000 0.814 36 A HN 1.546 nan 8.150 nan 0.000 0.444 37 C N -0.727 118.126 119.300 -0.746 0.000 2.453 37 C HA 0.138 3.631 4.460 -1.612 0.000 0.277 37 C C 3.141 177.810 174.990 -0.535 0.000 1.262 37 C CA 1.199 59.650 59.018 -0.946 0.000 1.718 37 C CB -1.311 26.218 27.740 -0.353 0.000 2.031 37 C HN 0.676 nan 8.230 nan 0.000 0.480 38 A N -0.002 122.614 122.820 -0.339 0.000 1.883 38 A HA -0.151 3.201 4.320 -1.612 0.000 0.217 38 A C 2.314 179.766 177.584 -0.220 0.000 1.186 38 A CA 2.725 54.624 52.037 -0.229 0.000 0.624 38 A CB -1.474 17.428 19.000 -0.164 0.000 0.822 38 A HN 0.631 nan 8.150 nan 0.000 0.444 39 T N 0.186 114.598 114.554 -0.235 0.000 2.720 39 T HA -0.123 3.259 4.350 -1.612 0.000 0.268 39 T C 2.242 176.819 174.700 -0.206 0.000 1.037 39 T CA 1.791 63.779 62.100 -0.188 0.000 1.144 39 T CB -0.329 68.440 68.868 -0.165 0.000 0.864 39 T HN 0.505 nan 8.240 nan 0.000 0.444 40 S N 0.739 116.244 115.700 -0.325 0.000 2.368 40 S HA -0.052 3.451 4.470 -1.612 0.000 0.224 40 S C 2.325 176.799 174.600 -0.210 0.000 1.029 40 S CA 0.671 58.704 58.200 -0.277 0.000 0.988 40 S CB -0.431 62.514 63.200 -0.426 0.000 0.838 40 S HN 0.276 nan 8.310 nan 0.000 0.462 41 V N 2.204 121.992 119.914 -0.209 0.000 2.343 41 V HA -0.186 2.966 4.120 -1.612 0.000 0.247 41 V C 2.295 178.325 176.094 -0.107 0.000 1.051 41 V CA 1.574 63.795 62.300 -0.132 0.000 1.036 41 V CB -0.549 31.219 31.823 -0.092 0.000 0.654 41 V HN 0.430 nan 8.190 nan 0.000 0.451 42 K N -0.280 120.056 120.400 -0.107 0.000 2.032 42 K HA -0.152 3.201 4.320 -1.612 0.000 0.209 42 K C 2.091 178.651 176.600 -0.068 0.000 1.048 42 K CA 1.519 57.761 56.287 -0.075 0.000 0.927 42 K CB -0.467 31.990 32.500 -0.073 0.000 0.712 42 K HN 0.330 nan 8.250 nan 0.000 0.441 43 V N 1.398 121.261 119.914 -0.085 0.000 2.343 43 V HA -0.254 2.899 4.120 -1.612 0.000 0.247 43 V C 2.369 178.422 176.094 -0.069 0.000 1.051 43 V CA 1.963 64.225 62.300 -0.064 0.000 1.036 43 V CB -0.646 31.140 31.823 -0.061 0.000 0.654 43 V HN 0.366 nan 8.190 nan 0.000 0.451 44 A N -0.010 122.719 122.820 -0.152 0.000 1.883 44 A HA -0.209 3.144 4.320 -1.612 0.000 0.217 44 A C 2.175 179.752 177.584 -0.012 0.000 1.186 44 A CA 2.103 53.985 52.037 -0.258 0.000 0.624 44 A CB -0.558 18.067 19.000 -0.626 0.000 0.822 44 A HN 0.508 nan 8.150 nan 0.000 0.444 45 I N -0.245 120.315 120.570 -0.017 0.000 2.252 45 I HA -0.222 2.980 4.170 -1.612 0.000 0.245 45 I C 1.834 177.954 176.117 0.004 0.000 1.102 45 I CA 1.361 62.678 61.300 0.027 0.000 1.385 45 I CB -0.452 37.562 38.000 0.022 0.000 1.064 45 I HN 0.246 nan 8.210 nan 0.000 0.414 46 D N 0.477 120.872 120.400 -0.009 0.000 2.123 46 D HA -0.160 3.513 4.640 -1.612 0.000 0.196 46 D C 2.187 178.477 176.300 -0.017 0.000 0.992 46 D CA 1.615 55.610 54.000 -0.008 0.000 0.833 46 D CB -0.345 40.451 40.800 -0.007 0.000 0.954 46 D HN 0.274 nan 8.370 nan 0.000 0.455 47 T N -1.243 113.292 114.554 -0.031 0.000 2.867 47 T HA 0.136 3.519 4.350 -1.612 0.000 0.268 47 T C 1.560 176.056 174.700 -0.340 0.000 1.057 47 T CA 1.461 63.509 62.100 -0.087 0.000 1.136 47 T CB 0.204 69.073 68.868 0.003 0.000 0.874 47 T HN 0.379 nan 8.240 nan 0.000 0.466 48 G N -0.568 108.008 108.800 -0.372 0.000 2.370 48 G HA2 -0.123 2.869 3.960 -1.612 0.000 0.174 48 G HA3 -0.123 2.869 3.960 -1.612 0.000 0.174 48 G C -0.149 174.522 174.900 -0.381 0.000 1.002 48 G CA -0.801 44.042 45.100 -0.429 0.000 0.730 48 G HN 0.421 nan 8.290 nan 0.000 0.497 49 Y N 1.176 121.184 120.300 -0.486 0.000 2.497 49 Y HA 0.506 4.079 4.550 -1.629 0.000 0.334 49 Y C 1.684 177.655 175.900 0.119 0.000 1.199 49 Y CA 0.227 58.312 58.100 -0.024 0.000 1.425 49 Y CB 0.657 39.121 38.460 0.007 0.000 1.291 49 Y HN -0.016 nan 8.280 nan 0.000 0.562 50 R N 1.407 122.152 120.500 0.409 0.000 2.572 50 R HA 0.095 3.468 4.340 -1.612 0.000 0.370 50 R C -0.867 175.680 176.300 0.411 0.000 1.005 50 R CA -0.146 56.141 56.100 0.312 0.000 1.146 50 R CB 0.049 30.468 30.300 0.199 0.000 1.390 50 R HN 0.798 nan 8.270 nan 0.000 0.553 51 H N 0.253 119.536 119.070 0.355 0.000 2.689 51 H HA 0.438 4.188 4.556 -1.344 0.000 0.346 51 H C -1.019 174.529 175.328 0.366 0.000 1.037 51 H CA -0.689 55.583 56.048 0.374 0.000 1.234 51 H CB 1.347 31.269 29.762 0.266 0.000 1.572 51 H HN -0.171 nan 8.280 nan 0.000 0.524 52 I N 4.275 125.262 120.570 0.695 0.000 2.466 52 I HA 0.129 3.332 4.170 -1.612 0.000 0.289 52 I C -0.519 175.886 176.117 0.479 0.000 1.026 52 I CA -0.531 61.059 61.300 0.482 0.000 1.078 52 I CB 1.504 39.771 38.000 0.446 0.000 1.249 52 I HN 0.739 nan 8.210 nan 0.000 0.429 53 D N 4.013 124.599 120.400 0.310 0.000 2.303 53 D HA 0.688 4.360 4.640 -1.612 0.000 0.236 53 D C 0.006 176.472 176.300 0.277 0.000 1.068 53 D CA -0.072 54.064 54.000 0.226 0.000 0.830 53 D CB 1.599 42.534 40.800 0.224 0.000 1.109 53 D HN 0.784 nan 8.370 nan 0.000 0.496 54 G N 1.396 110.279 108.800 0.139 0.000 2.866 54 G HA2 0.828 3.820 3.960 -1.612 0.000 0.289 54 G HA3 0.828 3.820 3.960 -1.612 0.000 0.289 54 G C -1.587 173.215 174.900 -0.164 0.000 1.396 54 G CA -0.564 44.684 45.100 0.247 0.000 0.848 54 G HN 0.744 nan 8.290 nan 0.000 0.515 55 A N -1.743 120.820 122.820 -0.427 0.000 2.577 55 A HA 0.536 3.888 4.320 -1.612 0.000 0.297 55 A C -0.157 177.288 177.584 -0.230 0.000 1.060 55 A CA -0.384 51.342 52.037 -0.518 0.000 0.697 55 A CB 0.660 18.946 19.000 -1.191 0.000 1.281 55 A HN 1.350 nan 8.150 nan 0.000 0.402 56 Y N 2.708 122.960 120.300 -0.080 0.000 2.207 56 Y HA -0.222 3.359 4.550 -1.615 0.000 0.287 56 Y C 1.875 177.767 175.900 -0.013 0.000 1.156 56 Y CA 2.792 60.895 58.100 0.005 0.000 1.182 56 Y CB -0.097 38.396 38.460 0.055 0.000 0.979 56 Y HN 0.679 nan 8.280 nan 0.000 0.521 57 I N -3.117 117.384 120.570 -0.115 0.000 3.176 57 I HA -0.169 3.033 4.170 -1.612 0.000 0.275 57 I C 1.011 177.140 176.117 0.020 0.000 1.298 57 I CA 0.739 61.931 61.300 -0.180 0.000 1.445 57 I CB -0.762 37.013 38.000 -0.374 0.000 1.075 57 I HN 0.018 nan 8.210 nan 0.000 0.482 58 Y N 2.005 122.270 120.300 -0.058 0.000 2.571 58 Y HA 0.014 3.594 4.550 -1.616 0.000 0.294 58 Y C 1.504 177.384 175.900 -0.033 0.000 1.141 58 Y CA -0.167 57.969 58.100 0.060 0.000 1.308 58 Y CB -0.974 37.572 38.460 0.142 0.000 1.002 58 Y HN 0.484 nan 8.280 nan 0.000 0.551 59 Q N -0.630 119.168 119.800 -0.003 0.000 2.374 59 Q HA -0.268 3.105 4.340 -1.612 0.000 0.218 59 Q C 0.031 176.045 176.000 0.024 0.000 0.691 59 Q CA 1.003 56.765 55.803 -0.068 0.000 1.340 59 Q CB -1.946 26.781 28.738 -0.017 0.000 1.498 59 Q HN 0.649 nan 8.270 nan 0.000 0.739 60 N N -0.954 117.741 118.700 -0.008 0.000 2.241 60 N HA 0.118 3.890 4.740 -1.612 0.000 0.238 60 N C 0.625 175.993 175.510 -0.237 0.000 1.244 60 N CA 0.098 53.035 53.050 -0.188 0.000 0.880 60 N CB 0.301 38.744 38.487 -0.073 0.000 1.179 60 N HN 0.240 nan 8.380 nan 0.000 0.513 61 E N 0.673 120.836 120.200 -0.062 0.000 2.204 61 E HA -0.222 3.161 4.350 -1.612 0.000 0.195 61 E C 1.347 177.910 176.600 -0.061 0.000 0.990 61 E CA 1.086 57.483 56.400 -0.004 0.000 0.821 61 E CB -0.063 29.713 29.700 0.126 0.000 0.750 61 E HN 0.614 nan 8.360 nan 0.000 0.477 62 H N -0.493 118.572 119.070 -0.008 0.000 2.423 62 H HA -0.007 3.582 4.556 -1.610 0.000 0.297 62 H C 1.394 176.694 175.328 -0.046 0.000 1.075 62 H CA 1.054 57.088 56.048 -0.024 0.000 1.342 62 H CB -0.169 29.588 29.762 -0.008 0.000 1.395 62 H HN 0.267 nan 8.280 nan 0.000 0.530 63 E N 0.937 120.797 120.200 -0.567 0.000 2.072 63 E HA -0.058 3.325 4.350 -1.612 0.000 0.190 63 E C 2.559 179.038 176.600 -0.201 0.000 0.982 63 E CA 0.952 57.155 56.400 -0.328 0.000 0.803 63 E CB 0.188 29.666 29.700 -0.371 0.000 0.755 63 E HN 0.222 nan 8.360 nan 0.000 0.453 64 V N 1.163 120.966 119.914 -0.185 0.000 2.287 64 V HA -0.241 2.912 4.120 -1.612 0.000 0.248 64 V C 2.408 178.394 176.094 -0.180 0.000 1.053 64 V CA 2.144 64.357 62.300 -0.145 0.000 1.027 64 V CB -1.059 30.693 31.823 -0.117 0.000 0.646 64 V HN 0.410 nan 8.190 nan 0.000 0.447 65 G N -0.902 107.782 108.800 -0.194 0.000 2.418 65 G HA2 -0.309 2.684 3.960 -1.612 0.000 0.217 65 G HA3 -0.309 2.684 3.960 -1.612 0.000 0.217 65 G C 1.535 176.368 174.900 -0.111 0.000 1.158 65 G CA 0.958 45.955 45.100 -0.172 0.000 0.771 65 G HN 0.578 nan 8.290 nan 0.000 0.545 66 E N 0.594 120.745 120.200 -0.083 0.000 2.070 66 E HA -0.144 3.239 4.350 -1.612 0.000 0.197 66 E C 2.734 179.292 176.600 -0.070 0.000 1.004 66 E CA 1.233 57.596 56.400 -0.060 0.000 0.805 66 E CB -0.262 29.410 29.700 -0.045 0.000 0.744 66 E HN 0.346 nan 8.360 nan 0.000 0.451 67 A N 1.077 123.844 122.820 -0.087 0.000 1.873 67 A HA -0.121 3.231 4.320 -1.612 0.000 0.215 67 A C 2.217 179.763 177.584 -0.063 0.000 1.186 67 A CA 1.260 53.249 52.037 -0.079 0.000 0.616 67 A CB -0.611 18.332 19.000 -0.095 0.000 0.823 67 A HN 0.326 nan 8.150 nan 0.000 0.442 68 I N -0.776 119.751 120.570 -0.073 0.000 2.163 68 I HA -0.295 2.908 4.170 -1.612 0.000 0.243 68 I C 2.811 178.894 176.117 -0.056 0.000 1.085 68 I CA 1.531 62.795 61.300 -0.059 0.000 1.347 68 I CB -0.333 37.614 38.000 -0.089 0.000 1.044 68 I HN 0.297 nan 8.210 nan 0.000 0.408 69 R N 0.303 120.762 120.500 -0.068 0.000 2.096 69 R HA -0.209 3.164 4.340 -1.612 0.000 0.235 69 R C 2.228 178.505 176.300 -0.039 0.000 1.127 69 R CA 1.477 57.544 56.100 -0.055 0.000 0.968 69 R CB -0.324 29.942 30.300 -0.057 0.000 0.861 69 R HN 0.432 nan 8.270 nan 0.000 0.440 70 E N 0.829 121.006 120.200 -0.039 0.000 2.110 70 E HA -0.186 3.197 4.350 -1.612 0.000 0.193 70 E C 1.505 178.090 176.600 -0.024 0.000 0.988 70 E CA 1.084 57.465 56.400 -0.031 0.000 0.804 70 E CB 0.266 29.945 29.700 -0.035 0.000 0.745 70 E HN 0.036 nan 8.360 nan 0.000 0.458 71 K N 0.305 120.690 120.400 -0.024 0.000 2.155 71 K HA -0.048 3.305 4.320 -1.612 0.000 0.203 71 K C 2.108 178.703 176.600 -0.008 0.000 1.052 71 K CA 0.666 56.945 56.287 -0.014 0.000 0.948 71 K CB -0.122 32.373 32.500 -0.009 0.000 0.728 71 K HN 0.326 nan 8.250 nan 0.000 0.448 72 I N 0.767 121.330 120.570 -0.012 0.000 2.286 72 I HA -0.208 2.994 4.170 -1.612 0.000 0.245 72 I C 2.351 178.464 176.117 -0.008 0.000 1.104 72 I CA 0.910 62.205 61.300 -0.008 0.000 1.397 72 I CB -0.319 37.672 38.000 -0.015 0.000 1.072 72 I HN 0.002 nan 8.210 nan 0.000 0.417 73 A N 1.279 124.091 122.820 -0.013 0.000 1.933 73 A HA -0.235 3.117 4.320 -1.612 0.000 0.218 73 A C 2.148 179.727 177.584 -0.008 0.000 1.175 73 A CA 1.953 53.983 52.037 -0.011 0.000 0.628 73 A CB -0.679 18.312 19.000 -0.015 0.000 0.814 73 A HN 0.659 nan 8.150 nan 0.000 0.444 74 E N -1.603 118.593 120.200 -0.008 0.000 2.481 74 E HA 0.317 3.700 4.350 -1.612 0.000 0.195 74 E C 1.010 177.609 176.600 -0.001 0.000 1.047 74 E CA 0.559 56.956 56.400 -0.005 0.000 0.867 74 E CB -0.353 29.343 29.700 -0.007 0.000 0.858 74 E HN 0.825 nan 8.360 nan 0.000 0.513 75 G N 1.933 110.733 108.800 0.000 0.000 2.132 75 G HA2 -0.355 2.638 3.960 -1.612 0.000 0.234 75 G HA3 -0.355 2.638 3.960 -1.612 0.000 0.234 75 G C 0.863 175.767 174.900 0.007 0.000 0.989 75 G CA 0.465 45.567 45.100 0.004 0.000 0.676 75 G HN 0.292 nan 8.290 nan 0.000 0.522 76 K N 0.175 120.578 120.400 0.006 0.000 2.057 76 K HA 0.280 3.632 4.320 -1.612 0.000 0.206 76 K C 1.294 177.904 176.600 0.016 0.000 1.050 76 K CA 2.093 58.386 56.287 0.010 0.000 0.935 76 K CB -0.002 32.502 32.500 0.007 0.000 0.715 76 K HN 1.244 nan 8.250 nan 0.000 0.439 77 V N -2.006 117.918 119.914 0.017 0.000 3.159 77 V HA 0.571 3.724 4.120 -1.612 0.000 0.308 77 V C -0.810 175.297 176.094 0.021 0.000 1.190 77 V CA -1.402 60.913 62.300 0.024 0.000 1.037 77 V CB 1.907 33.751 31.823 0.035 0.000 1.060 77 V HN 0.018 nan 8.190 nan 0.000 0.437 78 R N 0.269 120.786 120.500 0.028 0.000 2.549 78 R HA 0.550 3.923 4.340 -1.612 0.000 0.267 78 R C 1.096 177.419 176.300 0.038 0.000 1.045 78 R CA -0.794 55.323 56.100 0.029 0.000 1.115 78 R CB 0.762 31.081 30.300 0.033 0.000 1.121 78 R HN 0.822 nan 8.270 nan 0.000 0.543 79 R N 1.997 122.519 120.500 0.036 0.000 2.119 79 R HA -0.222 3.151 4.340 -1.612 0.000 0.246 79 R C 1.579 177.930 176.300 0.085 0.000 1.146 79 R CA 2.428 58.550 56.100 0.036 0.000 0.962 79 R CB -0.353 29.971 30.300 0.040 0.000 0.863 79 R HN 0.840 nan 8.270 nan 0.000 0.442 80 E N -0.774 119.493 120.200 0.112 0.000 2.338 80 E HA -0.177 3.206 4.350 -1.612 0.000 0.197 80 E C 0.497 177.165 176.600 0.113 0.000 1.007 80 E CA 1.326 57.806 56.400 0.132 0.000 0.849 80 E CB -0.156 29.601 29.700 0.094 0.000 0.774 80 E HN 0.407 nan 8.360 nan 0.000 0.506 81 D N 0.594 121.048 120.400 0.089 0.000 2.323 81 D HA 0.064 3.736 4.640 -1.612 0.000 0.209 81 D C 0.522 176.894 176.300 0.120 0.000 0.973 81 D CA 0.406 54.457 54.000 0.085 0.000 0.874 81 D CB 0.425 41.260 40.800 0.060 0.000 0.930 81 D HN 0.206 nan 8.370 nan 0.000 0.521 82 I N 0.797 121.444 120.570 0.129 0.000 2.412 82 I HA 0.220 3.423 4.170 -1.612 0.000 0.296 82 I C -0.491 175.756 176.117 0.217 0.000 0.987 82 I CA -0.784 60.617 61.300 0.168 0.000 1.180 82 I CB 1.266 39.332 38.000 0.110 0.000 1.340 82 I HN -0.231 nan 8.210 nan 0.000 0.455 83 F N 7.981 128.000 119.950 0.115 0.000 2.347 83 F HA 0.359 4.799 4.527 -0.145 0.000 0.366 83 F C -0.960 174.921 175.800 0.136 0.000 1.107 83 F CA -0.700 57.340 58.000 0.065 0.000 1.058 83 F CB 0.751 39.716 39.000 -0.059 0.000 1.236 83 F HN 0.340 nan 8.300 nan 0.000 0.456 84 Y N 6.638 126.846 120.300 -0.152 0.000 2.341 84 Y HA 0.505 4.090 4.550 -1.608 0.000 0.337 84 Y C -0.954 174.877 175.900 -0.114 0.000 1.014 84 Y CA -1.333 56.756 58.100 -0.019 0.000 1.111 84 Y CB 1.031 39.461 38.460 -0.050 0.000 1.194 84 Y HN 0.737 nan 8.280 nan 0.000 0.462 85 C N 6.379 125.250 119.300 -0.714 0.000 2.303 85 C HA 0.928 4.420 4.460 -1.612 0.000 0.326 85 C C 0.456 174.938 174.990 -0.847 0.000 1.285 85 C CA 0.122 58.837 59.018 -0.506 0.000 1.675 85 C CB -0.853 26.891 27.740 0.007 0.000 2.289 85 C HN 1.095 nan 8.230 nan 0.000 0.512 86 G N 4.283 112.882 108.800 -0.335 0.000 2.644 86 G HA2 0.735 3.727 3.960 -1.612 0.000 0.307 86 G HA3 0.735 3.727 3.960 -1.612 0.000 0.307 86 G C -1.662 173.261 174.900 0.038 0.000 1.250 86 G CA -0.558 44.549 45.100 0.012 0.000 0.996 86 G HN 0.807 nan 8.290 nan 0.000 0.489 87 K N -0.359 120.035 120.400 -0.010 0.000 2.498 87 K HA 0.376 3.729 4.320 -1.612 0.000 0.254 87 K C -1.674 174.799 176.600 -0.212 0.000 0.933 87 K CA -0.842 55.308 56.287 -0.229 0.000 0.806 87 K CB 2.924 35.369 32.500 -0.091 0.000 1.301 87 K HN 0.300 nan 8.250 nan 0.000 0.432 88 L N 3.597 124.582 121.223 -0.396 0.000 2.261 88 L HA 0.300 3.672 4.340 -1.612 0.000 0.289 88 L C -0.378 176.595 176.870 0.171 0.000 1.059 88 L CA -0.178 54.596 54.840 -0.109 0.000 0.816 88 L CB 0.308 42.222 42.059 -0.240 0.000 1.191 88 L HN 0.655 nan 8.230 nan 0.000 0.431 89 W N 5.139 126.444 121.300 0.008 0.000 2.129 89 W HA 0.266 3.956 4.660 -1.616 0.000 0.349 89 W C 0.910 177.282 176.519 -0.246 0.000 1.279 89 W CA -0.273 57.028 57.345 -0.072 0.000 1.306 89 W CB 1.363 30.782 29.460 -0.068 0.000 1.140 89 W HN 0.788 nan 8.180 nan 0.000 0.613 90 A N 1.375 123.046 122.820 -1.915 0.000 1.986 90 A HA -0.285 3.067 4.320 -1.612 0.000 0.220 90 A C 1.818 178.620 177.584 -1.303 0.000 1.171 90 A CA 2.693 53.418 52.037 -2.186 0.000 0.640 90 A CB -1.427 15.752 19.000 -3.034 0.000 0.811 90 A HN 0.714 nan 8.150 nan 0.000 0.451 91 T N -3.181 110.908 114.554 -0.775 0.000 3.160 91 T HA 0.073 3.455 4.350 -1.612 0.000 0.257 91 T C 0.673 175.292 174.700 -0.135 0.000 1.147 91 T CA 0.782 62.747 62.100 -0.226 0.000 1.064 91 T CB -0.378 68.539 68.868 0.082 0.000 0.949 91 T HN 0.509 nan 8.240 nan 0.000 0.526 92 N N 0.503 119.123 118.700 -0.133 0.000 2.433 92 N HA 0.153 3.926 4.740 -1.612 0.000 0.270 92 N C 0.111 175.703 175.510 0.137 0.000 1.354 92 N CA -0.171 52.897 53.050 0.030 0.000 0.889 92 N CB 0.393 38.942 38.487 0.105 0.000 1.285 92 N HN 0.577 nan 8.380 nan 0.000 0.503 93 H N -0.418 118.567 119.070 -0.142 0.000 2.562 93 H HA 0.142 3.730 4.556 -1.612 0.000 0.267 93 H C 0.536 175.826 175.328 -0.063 0.000 0.959 93 H CA -0.103 55.883 56.048 -0.104 0.000 1.204 93 H CB 1.076 30.757 29.762 -0.136 0.000 1.430 93 H HN -0.071 nan 8.280 nan 0.000 0.545 94 V N 3.507 123.432 119.914 0.018 0.000 2.557 94 V HA -0.088 3.065 4.120 -1.612 0.000 0.301 94 V C -1.275 174.834 176.094 0.026 0.000 1.026 94 V CA -0.508 61.798 62.300 0.010 0.000 1.137 94 V CB 1.021 32.822 31.823 -0.036 0.000 0.917 94 V HN 0.185 nan 8.190 nan 0.000 0.484 95 P HA -0.171 nan 4.420 nan 0.000 0.216 95 P C 1.363 178.671 177.300 0.013 0.000 1.154 95 P CA 1.166 64.280 63.100 0.023 0.000 0.865 95 P CB 0.259 31.977 31.700 0.030 0.000 0.789 96 E N -1.579 118.630 120.200 0.014 0.000 2.265 96 E HA -0.097 3.286 4.350 -1.612 0.000 0.196 96 E C 1.829 178.430 176.600 0.003 0.000 0.996 96 E CA 1.071 57.475 56.400 0.007 0.000 0.832 96 E CB -0.745 28.961 29.700 0.010 0.000 0.756 96 E HN 0.340 nan 8.360 nan 0.000 0.491 97 M N -0.705 118.899 119.600 0.007 0.000 2.514 97 M HA -0.003 3.509 4.480 -1.612 0.000 0.258 97 M C 1.694 178.006 176.300 0.019 0.000 1.119 97 M CA 0.249 55.554 55.300 0.008 0.000 1.111 97 M CB 0.357 32.961 32.600 0.007 0.000 1.390 97 M HN -0.000 nan 8.290 nan 0.000 0.475 98 V N 0.869 120.797 119.914 0.023 0.000 2.237 98 V HA -0.294 2.859 4.120 -1.612 0.000 0.245 98 V C 2.436 178.549 176.094 0.031 0.000 1.046 98 V CA 2.196 64.522 62.300 0.044 0.000 1.007 98 V CB -0.739 31.098 31.823 0.023 0.000 0.638 98 V HN 0.495 nan 8.190 nan 0.000 0.445 99 R N 0.540 121.034 120.500 -0.011 0.000 2.073 99 R HA -0.146 3.226 4.340 -1.612 0.000 0.234 99 R C -0.133 176.133 176.300 -0.056 0.000 1.134 99 R CA 1.983 58.056 56.100 -0.045 0.000 0.952 99 R CB -1.345 28.926 30.300 -0.049 0.000 0.850 99 R HN 0.427 nan 8.270 nan 0.000 0.433 100 P HA -0.063 nan 4.420 nan 0.000 0.218 100 P C 0.749 178.011 177.300 -0.063 0.000 1.149 100 P CA 1.488 64.559 63.100 -0.049 0.000 0.817 100 P CB 0.012 31.692 31.700 -0.034 0.000 0.785 101 T N -0.210 114.325 114.554 -0.033 0.000 2.812 101 T HA -0.101 3.282 4.350 -1.612 0.000 0.264 101 T C 1.638 176.307 174.700 -0.052 0.000 1.042 101 T CA 0.815 62.901 62.100 -0.023 0.000 1.140 101 T CB -0.852 68.060 68.868 0.073 0.000 0.870 101 T HN 0.004 nan 8.240 nan 0.000 0.445 102 L N 1.634 122.797 121.223 -0.099 0.000 2.046 102 L HA -0.027 3.345 4.340 -1.612 0.000 0.208 102 L C 2.225 178.948 176.870 -0.245 0.000 1.077 102 L CA 1.797 56.423 54.840 -0.358 0.000 0.747 102 L CB -0.726 41.000 42.059 -0.555 0.000 0.896 102 L HN 0.253 nan 8.230 nan 0.000 0.432 103 E N -0.677 119.424 120.200 -0.165 0.000 2.118 103 E HA -0.286 3.097 4.350 -1.612 0.000 0.195 103 E C 2.285 178.813 176.600 -0.120 0.000 0.992 103 E CA 1.243 57.567 56.400 -0.127 0.000 0.804 103 E CB -0.239 29.405 29.700 -0.094 0.000 0.741 103 E HN 0.460 nan 8.360 nan 0.000 0.458 104 R N 0.491 120.907 120.500 -0.140 0.000 2.083 104 R HA -0.144 3.228 4.340 -1.612 0.000 0.237 104 R C 2.229 178.439 176.300 -0.149 0.000 1.137 104 R CA 1.856 57.853 56.100 -0.171 0.000 0.951 104 R CB -0.293 29.833 30.300 -0.290 0.000 0.851 104 R HN 0.054 nan 8.270 nan 0.000 0.434 105 T N 1.366 115.837 114.554 -0.138 0.000 2.788 105 T HA -0.070 3.313 4.350 -1.612 0.000 0.268 105 T C 1.752 176.426 174.700 -0.043 0.000 1.044 105 T CA 1.302 63.383 62.100 -0.030 0.000 1.139 105 T CB -0.073 68.822 68.868 0.045 0.000 0.867 105 T HN 0.180 nan 8.240 nan 0.000 0.454 106 L N 0.290 121.457 121.223 -0.094 0.000 2.046 106 L HA -0.094 3.279 4.340 -1.612 0.000 0.208 106 L C 2.837 179.663 176.870 -0.072 0.000 1.077 106 L CA 1.454 56.237 54.840 -0.094 0.000 0.747 106 L CB -0.467 41.531 42.059 -0.102 0.000 0.896 106 L HN 0.166 nan 8.230 nan 0.000 0.432 107 R N -0.713 119.750 120.500 -0.061 0.000 2.092 107 R HA -0.096 3.276 4.340 -1.612 0.000 0.231 107 R C 2.236 178.526 176.300 -0.018 0.000 1.119 107 R CA 0.963 57.038 56.100 -0.042 0.000 0.970 107 R CB -0.355 29.920 30.300 -0.042 0.000 0.864 107 R HN 0.181 nan 8.270 nan 0.000 0.440 108 V N 1.349 121.267 119.914 0.007 0.000 2.358 108 V HA -0.187 2.965 4.120 -1.612 0.000 0.246 108 V C 2.175 178.285 176.094 0.027 0.000 1.047 108 V CA 1.548 63.888 62.300 0.067 0.000 1.035 108 V CB -0.309 31.625 31.823 0.184 0.000 0.658 108 V HN 0.267 nan 8.190 nan 0.000 0.452 109 L N -0.864 120.337 121.223 -0.037 0.000 2.201 109 L HA -0.088 3.285 4.340 -1.612 0.000 0.212 109 L C 1.213 178.024 176.870 -0.098 0.000 1.105 109 L CA 0.794 55.564 54.840 -0.116 0.000 0.775 109 L CB -0.529 41.400 42.059 -0.217 0.000 0.913 109 L HN 0.426 nan 8.230 nan 0.000 0.440 110 Q N 0.064 119.821 119.800 -0.071 0.000 2.478 110 Q HA -0.176 3.197 4.340 -1.612 0.000 0.286 110 Q C -0.774 175.174 176.000 -0.087 0.000 1.299 110 Q CA 0.347 56.111 55.803 -0.064 0.000 0.826 110 Q CB -1.718 26.993 28.738 -0.046 0.000 1.199 110 Q HN 0.440 nan 8.270 nan 0.000 0.451 111 L N -1.050 120.105 121.223 -0.113 0.000 2.323 111 L HA 0.379 3.752 4.340 -1.612 0.000 0.265 111 L C 0.850 177.653 176.870 -0.112 0.000 1.012 111 L CA -0.992 53.761 54.840 -0.145 0.000 0.820 111 L CB 1.264 43.183 42.059 -0.234 0.000 1.334 111 L HN -0.074 nan 8.230 nan 0.000 0.427 112 D N -0.258 120.092 120.400 -0.082 0.000 2.234 112 D HA 0.016 3.688 4.640 -1.612 0.000 0.205 112 D C -0.639 175.723 176.300 0.103 0.000 0.962 112 D CA 1.408 55.427 54.000 0.031 0.000 0.855 112 D CB 0.267 41.149 40.800 0.137 0.000 0.951 112 D HN 0.408 nan 8.370 nan 0.000 0.500 113 Y N -2.122 118.133 120.300 -0.076 0.000 2.656 113 Y HA 0.472 4.046 4.550 -1.627 0.000 0.334 113 Y C -0.968 174.887 175.900 -0.075 0.000 1.179 113 Y CA -1.792 56.253 58.100 -0.092 0.000 1.050 113 Y CB 0.740 39.145 38.460 -0.091 0.000 1.308 113 Y HN -0.233 nan 8.280 nan 0.000 0.456 114 V N -1.231 118.679 119.914 -0.006 0.000 2.732 114 V HA 0.530 3.683 4.120 -1.612 0.000 0.310 114 V C -0.344 175.767 176.094 0.028 0.000 1.053 114 V CA -0.392 61.889 62.300 -0.032 0.000 0.957 114 V CB 1.864 33.718 31.823 0.052 0.000 1.018 114 V HN 0.936 nan 8.190 nan 0.000 0.452 115 D N 1.397 121.689 120.400 -0.179 0.000 2.162 115 D HA 0.169 3.841 4.640 -1.612 0.000 0.203 115 D C 0.091 176.137 176.300 -0.424 0.000 0.967 115 D CA 1.262 55.029 54.000 -0.390 0.000 0.840 115 D CB 0.174 40.358 40.800 -1.026 0.000 0.972 115 D HN 0.455 nan 8.370 nan 0.000 0.482 116 L N -0.363 120.634 121.223 -0.376 0.000 2.464 116 L HA 0.436 3.808 4.340 -1.612 0.000 0.266 116 L C -2.146 174.744 176.870 0.034 0.000 0.965 116 L CA -1.101 53.666 54.840 -0.122 0.000 0.833 116 L CB 1.729 43.776 42.059 -0.019 0.000 1.296 116 L HN -0.152 nan 8.230 nan 0.000 0.405 117 Y N 5.799 126.047 120.300 -0.086 0.000 2.361 117 Y HA 0.745 4.322 4.550 -1.621 0.000 0.337 117 Y C -0.685 175.192 175.900 -0.038 0.000 0.965 117 Y CA -1.263 56.796 58.100 -0.069 0.000 1.091 117 Y CB 1.499 39.910 38.460 -0.082 0.000 1.182 117 Y HN 0.605 nan 8.280 nan 0.000 0.450 118 I N 3.864 124.239 120.570 -0.324 0.000 2.689 118 I HA 0.573 3.776 4.170 -1.612 0.000 0.299 118 I C -0.974 174.962 176.117 -0.302 0.000 1.059 118 I CA -1.167 60.007 61.300 -0.211 0.000 1.055 118 I CB 2.385 40.345 38.000 -0.067 0.000 1.243 118 I HN 0.468 nan 8.210 nan 0.000 0.425 119 I N 3.808 124.268 120.570 -0.183 0.000 2.581 119 I HA 0.010 3.212 4.170 -1.612 0.000 0.285 119 I C 1.335 177.465 176.117 0.021 0.000 1.129 119 I CA 0.465 61.693 61.300 -0.119 0.000 1.397 119 I CB 0.731 38.694 38.000 -0.060 0.000 1.399 119 I HN 0.855 nan 8.210 nan 0.000 0.537 120 E N 5.679 125.930 120.200 0.086 0.000 2.072 120 E HA -0.097 3.286 4.350 -1.612 0.000 0.191 120 E C 0.134 176.852 176.600 0.198 0.000 0.985 120 E CA 0.866 57.366 56.400 0.166 0.000 0.801 120 E CB 0.475 30.353 29.700 0.296 0.000 0.750 120 E HN 0.571 nan 8.360 nan 0.000 0.452 121 V N -3.663 116.313 119.914 0.103 0.000 3.049 121 V HA 0.354 3.507 4.120 -1.612 0.000 0.309 121 V C -2.397 173.687 176.094 -0.017 0.000 1.148 121 V CA -1.601 60.691 62.300 -0.013 0.000 0.990 121 V CB 1.790 33.435 31.823 -0.297 0.000 1.039 121 V HN -0.127 nan 8.190 nan 0.000 0.430 122 P HA 0.073 nan 4.420 nan 0.000 0.237 122 P C 0.379 177.450 177.300 -0.383 0.000 1.178 122 P CA 0.587 63.434 63.100 -0.420 0.000 0.766 122 P CB 0.192 31.334 31.700 -0.930 0.000 0.876 123 M N 0.290 119.518 119.600 -0.620 0.000 2.180 123 M HA 0.409 3.921 4.480 -1.612 0.000 0.358 123 M C 0.325 176.028 176.300 -0.995 0.000 1.233 123 M CA -0.543 54.153 55.300 -1.007 0.000 1.114 123 M CB 1.438 33.146 32.600 -1.487 0.000 1.594 123 M HN -0.157 nan 8.290 nan 0.000 0.467 124 A N 4.574 127.100 122.820 -0.490 0.000 2.301 124 A HA 0.767 4.120 4.320 -1.612 0.000 0.312 124 A C -0.967 176.640 177.584 0.038 0.000 1.182 124 A CA -0.466 51.356 52.037 -0.358 0.000 0.826 124 A CB 0.338 19.376 19.000 0.064 0.000 1.134 124 A HN 0.828 nan 8.150 nan 0.000 0.501 125 F N 0.678 120.440 119.950 -0.312 0.000 2.541 125 F HA 0.398 3.959 4.527 -1.609 0.000 0.331 125 F C 0.851 176.659 175.800 0.014 0.000 1.057 125 F CA -1.226 56.741 58.000 -0.056 0.000 0.975 125 F CB 1.595 40.519 39.000 -0.126 0.000 1.246 125 F HN 0.499 nan 8.300 nan 0.000 0.484 126 K N 2.708 123.309 120.400 0.335 0.000 2.453 126 K HA 0.079 3.431 4.320 -1.612 0.000 0.280 126 K C -2.440 174.229 176.600 0.116 0.000 1.045 126 K CA -1.285 55.131 56.287 0.216 0.000 1.059 126 K CB 0.331 32.945 32.500 0.190 0.000 0.901 126 K HN 0.078 nan 8.250 nan 0.000 0.475 127 P HA 0.055 nan 4.420 nan 0.000 0.267 127 P C -0.128 177.204 177.300 0.052 0.000 1.200 127 P CA 0.070 63.168 63.100 -0.002 0.000 0.772 127 P CB 0.968 32.633 31.700 -0.060 0.000 0.855 128 G N 1.471 110.308 108.800 0.061 0.000 2.350 128 G HA2 0.005 2.998 3.960 -1.612 0.000 0.276 128 G HA3 0.005 2.998 3.960 -1.612 0.000 0.276 128 G C -0.564 174.385 174.900 0.081 0.000 1.313 128 G CA -0.459 44.682 45.100 0.068 0.000 0.903 128 G HN 0.295 nan 8.290 nan 0.000 0.490 129 D N 0.404 120.850 120.400 0.075 0.000 2.333 129 D HA 0.153 3.826 4.640 -1.612 0.000 0.208 129 D C 0.405 176.757 176.300 0.086 0.000 0.984 129 D CA 0.720 54.766 54.000 0.077 0.000 0.873 129 D CB 0.356 41.192 40.800 0.060 0.000 0.935 129 D HN 0.265 nan 8.370 nan 0.000 0.521 130 E N 1.039 121.297 120.200 0.096 0.000 2.130 130 E HA 0.120 3.502 4.350 -1.612 0.000 0.284 130 E C 1.590 178.274 176.600 0.140 0.000 1.018 130 E CA -0.269 56.194 56.400 0.105 0.000 0.817 130 E CB 1.416 31.182 29.700 0.111 0.000 1.078 130 E HN 0.271 nan 8.360 nan 0.000 0.396 131 I N -0.691 119.901 120.570 0.037 0.000 2.614 131 I HA -0.115 3.088 4.170 -1.612 0.000 0.258 131 I C 0.057 176.264 176.117 0.151 0.000 1.189 131 I CA 1.059 62.354 61.300 -0.007 0.000 1.462 131 I CB -0.133 37.565 38.000 -0.502 0.000 1.092 131 I HN 0.226 nan 8.210 nan 0.000 0.442 132 Y N 2.483 123.077 120.300 0.491 0.000 2.749 132 Y HA 0.511 4.093 4.550 -1.613 0.000 0.343 132 Y C -2.541 173.519 175.900 0.267 0.000 1.015 132 Y CA -2.752 55.728 58.100 0.632 0.000 1.270 132 Y CB 0.576 39.411 38.460 0.625 0.000 1.097 132 Y HN -0.077 nan 8.280 nan 0.000 0.571 133 P HA 0.183 nan 4.420 nan 0.000 0.269 133 P C -0.481 176.781 177.300 -0.063 0.000 1.263 133 P CA 0.142 63.327 63.100 0.142 0.000 0.813 133 P CB 0.449 32.258 31.700 0.182 0.000 0.868 134 R N 2.342 122.726 120.500 -0.193 0.000 2.628 134 R HA 0.315 3.688 4.340 -1.612 0.000 0.288 134 R C 0.175 176.364 176.300 -0.186 0.000 0.980 134 R CA -0.812 55.083 56.100 -0.343 0.000 0.891 134 R CB 1.690 31.622 30.300 -0.613 0.000 1.188 134 R HN 0.401 nan 8.270 nan 0.000 0.450 135 D N 0.774 121.078 120.400 -0.159 0.000 2.403 135 D HA -0.051 3.622 4.640 -1.612 0.000 0.278 135 D C 0.810 177.054 176.300 -0.094 0.000 1.230 135 D CA -0.285 53.657 54.000 -0.097 0.000 1.062 135 D CB 0.303 41.059 40.800 -0.072 0.000 1.119 135 D HN 0.619 nan 8.370 nan 0.000 0.557 136 E N -0.769 119.393 120.200 -0.063 0.000 2.110 136 E HA -0.188 3.195 4.350 -1.612 0.000 0.193 136 E C 0.749 177.315 176.600 -0.058 0.000 0.988 136 E CA 0.829 57.198 56.400 -0.052 0.000 0.804 136 E CB -0.541 29.139 29.700 -0.035 0.000 0.745 136 E HN 0.277 nan 8.360 nan 0.000 0.458 137 N N 0.767 119.431 118.700 -0.060 0.000 2.413 137 N HA 0.052 3.825 4.740 -1.612 0.000 0.207 137 N C 0.819 176.285 175.510 -0.073 0.000 1.206 137 N CA 0.836 53.854 53.050 -0.053 0.000 0.832 137 N CB 0.843 39.306 38.487 -0.040 0.000 1.037 137 N HN 0.467 nan 8.380 nan 0.000 0.467 138 G N 0.992 109.725 108.800 -0.112 0.000 2.175 138 G HA2 -0.363 2.630 3.960 -1.612 0.000 0.265 138 G HA3 -0.363 2.630 3.960 -1.612 0.000 0.265 138 G C 0.282 175.040 174.900 -0.237 0.000 0.979 138 G CA 0.533 45.530 45.100 -0.171 0.000 0.663 138 G HN 0.480 nan 8.290 nan 0.000 0.533 139 K N -0.255 120.041 120.400 -0.172 0.000 2.382 139 K HA 0.281 3.633 4.320 -1.612 0.000 0.275 139 K C -0.130 176.324 176.600 -0.243 0.000 1.009 139 K CA -0.691 55.513 56.287 -0.138 0.000 0.970 139 K CB 0.226 32.673 32.500 -0.088 0.000 0.934 139 K HN 0.185 nan 8.250 nan 0.000 0.479 140 W N 4.888 126.065 121.300 -0.204 0.000 2.311 140 W HA 0.229 3.922 4.660 -1.612 0.000 0.310 140 W C -0.316 175.893 176.519 -0.517 0.000 1.274 140 W CA -0.567 56.585 57.345 -0.322 0.000 1.215 140 W CB 0.565 29.828 29.460 -0.328 0.000 1.227 140 W HN 0.315 nan 8.180 nan 0.000 0.523 141 L N 5.778 126.939 121.223 -0.103 0.000 2.282 141 L HA 0.309 3.681 4.340 -1.612 0.000 0.287 141 L C -0.040 176.874 176.870 0.074 0.000 1.075 141 L CA -0.664 54.139 54.840 -0.061 0.000 0.839 141 L CB -0.541 41.527 42.059 0.014 0.000 1.219 141 L HN 0.470 nan 8.230 nan 0.000 0.434 142 Y N 1.729 122.086 120.300 0.094 0.000 2.286 142 Y HA 0.358 3.941 4.550 -1.612 0.000 0.347 142 Y C 0.589 176.622 175.900 0.220 0.000 1.351 142 Y CA -0.813 57.386 58.100 0.165 0.000 1.640 142 Y CB 1.026 39.547 38.460 0.101 0.000 1.560 142 Y HN 0.456 nan 8.280 nan 0.000 0.574 143 H N 0.602 119.882 119.070 0.350 0.000 3.046 143 H HA 0.181 3.770 4.556 -1.612 0.000 0.363 143 H C -1.438 173.972 175.328 0.135 0.000 1.203 143 H CA -1.018 55.143 56.048 0.188 0.000 1.169 143 H CB 2.137 31.991 29.762 0.153 0.000 1.851 143 H HN 0.588 nan 8.280 nan 0.000 0.546 144 K N 2.628 122.887 120.400 -0.236 0.000 2.383 144 K HA 0.159 3.512 4.320 -1.612 0.000 0.286 144 K C -0.533 176.144 176.600 0.129 0.000 1.051 144 K CA -0.111 56.131 56.287 -0.075 0.000 0.974 144 K CB 0.418 32.824 32.500 -0.158 0.000 0.968 144 K HN 0.388 nan 8.250 nan 0.000 0.475 145 S N 3.498 119.278 115.700 0.132 0.000 2.564 145 S HA 0.073 3.576 4.470 -1.612 0.000 0.278 145 S C -0.093 174.561 174.600 0.089 0.000 1.333 145 S CA -0.581 57.704 58.200 0.142 0.000 1.048 145 S CB 0.541 63.808 63.200 0.112 0.000 0.900 145 S HN 0.661 nan 8.310 nan 0.000 0.505 146 N N 2.922 121.681 118.700 0.099 0.000 2.690 146 N HA 0.241 4.013 4.740 -1.612 0.000 0.255 146 N C 0.427 175.979 175.510 0.071 0.000 1.195 146 N CA -0.274 52.818 53.050 0.070 0.000 0.790 146 N CB 0.168 38.701 38.487 0.076 0.000 1.216 146 N HN 0.485 nan 8.380 nan 0.000 0.528 147 L N 0.270 121.525 121.223 0.053 0.000 2.046 147 L HA -0.146 3.227 4.340 -1.612 0.000 0.208 147 L C 2.063 179.013 176.870 0.133 0.000 1.077 147 L CA 1.103 55.991 54.840 0.080 0.000 0.747 147 L CB -0.263 41.825 42.059 0.048 0.000 0.896 147 L HN 0.496 nan 8.230 nan 0.000 0.432 148 C N -0.293 119.067 119.300 0.100 0.000 2.425 148 C HA -0.138 3.355 4.460 -1.612 0.000 0.277 148 C C 3.134 178.222 174.990 0.165 0.000 1.280 148 C CA 0.764 59.860 59.018 0.131 0.000 1.744 148 C CB -0.971 26.814 27.740 0.075 0.000 1.989 148 C HN 0.617 nan 8.230 nan 0.000 0.491 149 A N -0.025 122.863 122.820 0.113 0.000 1.898 149 A HA -0.143 3.210 4.320 -1.612 0.000 0.216 149 A C 2.197 179.837 177.584 0.093 0.000 1.181 149 A CA 2.363 54.456 52.037 0.094 0.000 0.620 149 A CB -1.072 17.971 19.000 0.072 0.000 0.819 149 A HN 0.542 nan 8.150 nan 0.000 0.442 150 T N -1.273 113.336 114.554 0.093 0.000 2.746 150 T HA -0.193 3.190 4.350 -1.612 0.000 0.267 150 T C 1.619 176.371 174.700 0.086 0.000 1.039 150 T CA 1.174 63.304 62.100 0.050 0.000 1.142 150 T CB -0.353 68.498 68.868 -0.028 0.000 0.866 150 T HN 0.676 nan 8.240 nan 0.000 0.444 151 W N 2.048 123.334 121.300 -0.024 0.000 2.358 151 W HA -0.133 3.554 4.660 -1.621 0.000 0.303 151 W C 1.970 178.499 176.519 0.016 0.000 1.208 151 W CA 1.284 58.624 57.345 -0.008 0.000 1.274 151 W CB -0.162 29.303 29.460 0.007 0.000 1.138 151 W HN 0.417 nan 8.180 nan 0.000 0.515 152 E N 0.095 120.361 120.200 0.110 0.000 2.118 152 E HA -0.206 3.176 4.350 -1.612 0.000 0.195 152 E C 2.334 178.894 176.600 -0.067 0.000 0.992 152 E CA 1.405 57.815 56.400 0.017 0.000 0.804 152 E CB -0.352 29.386 29.700 0.064 0.000 0.741 152 E HN 0.239 nan 8.360 nan 0.000 0.458 153 A N 0.943 123.732 122.820 -0.053 0.000 1.930 153 A HA -0.160 3.192 4.320 -1.612 0.000 0.217 153 A C 2.124 179.633 177.584 -0.124 0.000 1.175 153 A CA 1.041 53.041 52.037 -0.063 0.000 0.627 153 A CB -0.243 18.741 19.000 -0.028 0.000 0.815 153 A HN 0.120 nan 8.150 nan 0.000 0.443 154 M N -0.290 119.177 119.600 -0.222 0.000 2.117 154 M HA -0.160 3.352 4.480 -1.612 0.000 0.262 154 M C 1.905 177.983 176.300 -0.370 0.000 1.065 154 M CA 1.551 56.654 55.300 -0.329 0.000 1.114 154 M CB -1.463 30.774 32.600 -0.604 0.000 1.361 154 M HN 0.529 nan 8.290 nan 0.000 0.408 155 E N 0.428 120.373 120.200 -0.425 0.000 2.085 155 E HA -0.161 3.221 4.350 -1.612 0.000 0.194 155 E C 2.054 178.628 176.600 -0.043 0.000 0.994 155 E CA 1.381 57.687 56.400 -0.158 0.000 0.801 155 E CB -0.165 29.504 29.700 -0.051 0.000 0.743 155 E HN 0.526 nan 8.360 nan 0.000 0.453 156 A N 0.609 123.387 122.820 -0.070 0.000 1.972 156 A HA -0.179 3.174 4.320 -1.612 0.000 0.219 156 A C 2.368 179.912 177.584 -0.067 0.000 1.169 156 A CA 1.024 53.035 52.037 -0.042 0.000 0.635 156 A CB -0.685 18.291 19.000 -0.040 0.000 0.810 156 A HN 0.350 nan 8.150 nan 0.000 0.446 157 C N -0.798 118.440 119.300 -0.105 0.000 2.446 157 C HA -0.047 3.445 4.460 -1.612 0.000 0.277 157 C C 2.678 177.587 174.990 -0.136 0.000 1.275 157 C CA 1.358 60.306 59.018 -0.118 0.000 1.727 157 C CB -0.924 26.737 27.740 -0.131 0.000 2.010 157 C HN 0.764 nan 8.230 nan 0.000 0.486 158 K N 0.934 121.223 120.400 -0.185 0.000 2.057 158 K HA -0.153 3.200 4.320 -1.612 0.000 0.206 158 K C 1.445 177.950 176.600 -0.159 0.000 1.050 158 K CA 1.810 57.950 56.287 -0.244 0.000 0.935 158 K CB -0.234 31.962 32.500 -0.506 0.000 0.715 158 K HN 0.337 nan 8.250 nan 0.000 0.439 159 D N 0.531 120.892 120.400 -0.065 0.000 2.149 159 D HA -0.149 3.523 4.640 -1.612 0.000 0.198 159 D C 1.593 177.873 176.300 -0.034 0.000 0.990 159 D CA 1.407 55.410 54.000 0.005 0.000 0.839 159 D CB -0.125 40.702 40.800 0.045 0.000 0.948 159 D HN 0.405 nan 8.370 nan 0.000 0.460 160 A N -0.489 122.299 122.820 -0.054 0.000 2.167 160 A HA 0.354 3.707 4.320 -1.612 0.000 0.214 160 A C 1.829 179.373 177.584 -0.066 0.000 1.151 160 A CA 1.291 53.295 52.037 -0.054 0.000 0.735 160 A CB -0.150 18.817 19.000 -0.056 0.000 0.802 160 A HN 0.278 nan 8.150 nan 0.000 0.467 161 G N -1.384 107.364 108.800 -0.087 0.000 2.157 161 G HA2 -0.238 2.754 3.960 -1.612 0.000 0.239 161 G HA3 -0.238 2.754 3.960 -1.612 0.000 0.239 161 G C 0.690 175.535 174.900 -0.091 0.000 0.982 161 G CA 0.396 45.433 45.100 -0.105 0.000 0.650 161 G HN 0.449 nan 8.290 nan 0.000 0.527 162 L N -0.573 120.602 121.223 -0.080 0.000 2.492 162 L HA 0.481 3.854 4.340 -1.612 0.000 0.223 162 L C 1.080 177.928 176.870 -0.037 0.000 1.132 162 L CA 0.855 55.661 54.840 -0.056 0.000 0.850 162 L CB 0.498 42.493 42.059 -0.107 0.000 0.966 162 L HN 0.332 nan 8.230 nan 0.000 0.454 163 V N -1.190 118.682 119.914 -0.070 0.000 2.891 163 V HA 0.183 3.336 4.120 -1.612 0.000 0.304 163 V C 0.183 176.219 176.094 -0.097 0.000 1.171 163 V CA -0.714 61.554 62.300 -0.052 0.000 0.943 163 V CB 2.277 34.045 31.823 -0.091 0.000 1.037 163 V HN 0.055 nan 8.190 nan 0.000 0.427 164 K N 2.426 122.786 120.400 -0.066 0.000 2.098 164 K HA 0.271 3.623 4.320 -1.612 0.000 0.203 164 K C 0.340 176.885 176.600 -0.092 0.000 1.051 164 K CA 0.955 57.178 56.287 -0.106 0.000 0.957 164 K CB 0.185 32.637 32.500 -0.079 0.000 0.738 164 K HN 0.655 nan 8.250 nan 0.000 0.447 165 S N 0.237 115.902 115.700 -0.059 0.000 2.548 165 S HA 0.486 3.989 4.470 -1.612 0.000 0.286 165 S C -0.895 173.703 174.600 -0.003 0.000 1.098 165 S CA -0.818 57.375 58.200 -0.012 0.000 0.930 165 S CB 1.901 65.146 63.200 0.076 0.000 1.070 165 S HN 0.045 nan 8.310 nan 0.000 0.480 166 L N 1.810 123.047 121.223 0.022 0.000 2.334 166 L HA 0.904 4.277 4.340 -1.612 0.000 0.276 166 L C 0.606 177.618 176.870 0.236 0.000 1.014 166 L CA -0.440 54.423 54.840 0.039 0.000 0.815 166 L CB 1.885 43.833 42.059 -0.185 0.000 1.268 166 L HN 0.854 nan 8.230 nan 0.000 0.428 167 G N 1.086 110.020 108.800 0.223 0.000 2.782 167 G HA2 0.737 3.729 3.960 -1.612 0.000 0.304 167 G HA3 0.737 3.729 3.960 -1.612 0.000 0.304 167 G C -1.345 173.585 174.900 0.049 0.000 1.315 167 G CA -0.199 45.008 45.100 0.179 0.000 0.791 167 G HN 0.580 nan 8.290 nan 0.000 0.519 168 V N -3.377 116.446 119.914 -0.152 0.000 3.182 168 V HA 0.954 4.106 4.120 -1.612 0.000 0.308 168 V C -0.559 175.424 176.094 -0.185 0.000 1.240 168 V CA -0.590 61.449 62.300 -0.435 0.000 1.063 168 V CB 1.340 32.360 31.823 -1.337 0.000 1.076 168 V HN 1.445 nan 8.190 nan 0.000 0.446 169 S N 0.976 116.635 115.700 -0.067 0.000 2.536 169 S HA 0.563 4.066 4.470 -1.612 0.000 0.271 169 S C -0.169 174.666 174.600 0.393 0.000 1.134 169 S CA 0.002 58.325 58.200 0.205 0.000 0.897 169 S CB 1.044 64.378 63.200 0.224 0.000 1.094 169 S HN 1.329 nan 8.310 nan 0.000 0.473 170 N N 1.106 120.056 118.700 0.417 0.000 2.741 170 N HA -0.152 3.620 4.740 -1.612 0.000 0.250 170 N C -1.202 174.485 175.510 0.296 0.000 1.115 170 N CA 0.883 54.165 53.050 0.387 0.000 0.724 170 N CB -1.357 37.308 38.487 0.298 0.000 1.090 170 N HN 0.457 nan 8.380 nan 0.000 0.558 171 F N 1.647 121.625 119.950 0.046 0.000 2.404 171 F HA 0.286 3.851 4.527 -1.604 0.000 0.345 171 F C 1.362 177.164 175.800 0.003 0.000 1.110 171 F CA -1.131 56.856 58.000 -0.021 0.000 1.130 171 F CB 0.778 39.762 39.000 -0.026 0.000 1.129 171 F HN 0.078 nan 8.300 nan 0.000 0.500 172 N N 2.109 120.813 118.700 0.007 0.000 2.405 172 N HA 0.236 4.008 4.740 -1.612 0.000 0.269 172 N C 1.083 176.522 175.510 -0.119 0.000 1.249 172 N CA -0.615 52.418 53.050 -0.028 0.000 0.974 172 N CB 0.379 38.808 38.487 -0.097 0.000 1.204 172 N HN 0.563 nan 8.380 nan 0.000 0.565 173 R N -0.388 119.922 120.500 -0.317 0.000 2.091 173 R HA -0.136 3.237 4.340 -1.612 0.000 0.238 173 R C 1.994 178.027 176.300 -0.444 0.000 1.136 173 R CA 1.363 57.089 56.100 -0.624 0.000 0.959 173 R CB -0.168 29.491 30.300 -1.068 0.000 0.856 173 R HN 0.723 nan 8.270 nan 0.000 0.437 174 R N 0.426 120.727 120.500 -0.331 0.000 2.081 174 R HA -0.160 3.212 4.340 -1.612 0.000 0.235 174 R C 2.153 178.355 176.300 -0.164 0.000 1.131 174 R CA 1.969 57.934 56.100 -0.225 0.000 0.960 174 R CB -0.077 30.111 30.300 -0.186 0.000 0.856 174 R HN 0.410 nan 8.270 nan 0.000 0.436 175 Q N 0.137 119.833 119.800 -0.174 0.000 2.172 175 Q HA -0.076 3.297 4.340 -1.612 0.000 0.200 175 Q C 2.250 178.275 176.000 0.042 0.000 0.964 175 Q CA 1.136 56.837 55.803 -0.170 0.000 0.855 175 Q CB 0.030 28.480 28.738 -0.481 0.000 0.918 175 Q HN 0.365 nan 8.270 nan 0.000 0.444 176 L N 0.720 122.000 121.223 0.094 0.000 2.017 176 L HA -0.204 3.169 4.340 -1.612 0.000 0.208 176 L C 2.356 179.229 176.870 0.005 0.000 1.073 176 L CA 1.021 55.929 54.840 0.114 0.000 0.745 176 L CB -0.398 41.797 42.059 0.227 0.000 0.894 176 L HN 0.244 nan 8.230 nan 0.000 0.432 177 E N -0.044 120.152 120.200 -0.008 0.000 2.110 177 E HA -0.238 3.145 4.350 -1.612 0.000 0.193 177 E C 2.155 178.722 176.600 -0.054 0.000 0.988 177 E CA 0.974 57.364 56.400 -0.017 0.000 0.804 177 E CB -0.316 29.375 29.700 -0.014 0.000 0.745 177 E HN 0.258 nan 8.360 nan 0.000 0.458 178 L N 1.154 122.341 121.223 -0.061 0.000 2.021 178 L HA -0.208 3.165 4.340 -1.612 0.000 0.215 178 L C 2.226 179.045 176.870 -0.084 0.000 1.074 178 L CA 1.593 56.397 54.840 -0.060 0.000 0.760 178 L CB -0.429 41.594 42.059 -0.059 0.000 0.889 178 L HN 0.088 nan 8.230 nan 0.000 0.433 179 I N -1.754 118.731 120.570 -0.142 0.000 2.333 179 I HA -0.268 2.935 4.170 -1.612 0.000 0.246 179 I C 2.278 178.244 176.117 -0.252 0.000 1.106 179 I CA 0.858 61.982 61.300 -0.293 0.000 1.411 179 I CB -0.215 37.420 38.000 -0.608 0.000 1.082 179 I HN 0.212 nan 8.210 nan 0.000 0.420 180 L N 0.692 121.792 121.223 -0.203 0.000 2.131 180 L HA -0.176 3.196 4.340 -1.612 0.000 0.210 180 L C 1.529 178.352 176.870 -0.079 0.000 1.092 180 L CA 1.125 55.870 54.840 -0.158 0.000 0.759 180 L CB -0.474 41.456 42.059 -0.215 0.000 0.903 180 L HN 0.328 nan 8.230 nan 0.000 0.435 181 N N -0.212 118.453 118.700 -0.059 0.000 2.270 181 N HA 0.006 3.778 4.740 -1.612 0.000 0.198 181 N C 0.306 175.806 175.510 -0.015 0.000 1.117 181 N CA 0.164 53.201 53.050 -0.022 0.000 0.845 181 N CB 0.183 38.664 38.487 -0.009 0.000 0.980 181 N HN 0.235 nan 8.380 nan 0.000 0.486 182 K N 2.392 122.776 120.400 -0.026 0.000 2.447 182 K HA 0.075 3.427 4.320 -1.612 0.000 0.281 182 K C -2.402 174.208 176.600 0.016 0.000 1.031 182 K CA -1.163 55.124 56.287 0.000 0.000 1.019 182 K CB 0.468 32.976 32.500 0.013 0.000 0.918 182 K HN -0.111 nan 8.250 nan 0.000 0.476 183 P HA 0.036 nan 4.420 nan 0.000 0.267 183 P C 0.130 177.446 177.300 0.027 0.000 1.209 183 P CA 0.502 63.614 63.100 0.020 0.000 0.763 183 P CB 0.781 32.492 31.700 0.018 0.000 0.816 184 G N 2.208 111.021 108.800 0.021 0.000 2.143 184 G HA2 -0.270 2.722 3.960 -1.612 0.000 0.249 184 G HA3 -0.270 2.722 3.960 -1.612 0.000 0.249 184 G C -0.012 174.904 174.900 0.026 0.000 0.981 184 G CA -0.319 44.793 45.100 0.019 0.000 0.665 184 G HN 0.614 nan 8.290 nan 0.000 0.528 185 L N 0.419 121.668 121.223 0.043 0.000 2.678 185 L HA 0.244 3.616 4.340 -1.612 0.000 0.285 185 L C 1.524 178.409 176.870 0.025 0.000 1.233 185 L CA 1.138 56.023 54.840 0.076 0.000 0.920 185 L CB 0.383 42.480 42.059 0.064 0.000 1.176 185 L HN 0.184 nan 8.230 nan 0.000 0.495 186 K N 3.628 124.022 120.400 -0.010 0.000 2.240 186 K HA 0.195 3.548 4.320 -1.612 0.000 0.202 186 K C -0.135 176.274 176.600 -0.317 0.000 1.053 186 K CA 0.636 56.779 56.287 -0.241 0.000 0.973 186 K CB 0.249 32.489 32.500 -0.433 0.000 0.924 186 K HN 0.627 nan 8.250 nan 0.000 0.477 187 H N 2.280 121.464 119.070 0.189 0.000 2.762 187 H HA 0.175 3.766 4.556 -1.608 0.000 0.310 187 H C -0.390 175.174 175.328 0.393 0.000 1.004 187 H CA -0.656 55.517 56.048 0.209 0.000 1.267 187 H CB 1.152 30.979 29.762 0.109 0.000 1.437 187 H HN 0.089 nan 8.280 nan 0.000 0.498 188 K N 3.171 123.771 120.400 0.333 0.000 2.258 188 K HA 0.294 3.646 4.320 -1.612 0.000 0.264 188 K C -2.571 174.199 176.600 0.283 0.000 1.007 188 K CA -1.656 54.766 56.287 0.226 0.000 0.941 188 K CB 0.342 32.892 32.500 0.084 0.000 0.966 188 K HN 0.181 nan 8.250 nan 0.000 0.480 189 P HA -0.086 nan 4.420 nan 0.000 0.267 189 P C 0.658 178.015 177.300 0.094 0.000 1.205 189 P CA -0.299 62.862 63.100 0.102 0.000 0.765 189 P CB 0.910 32.458 31.700 -0.254 0.000 0.828 190 V N 0.152 120.147 119.914 0.134 0.000 3.660 190 V HA 0.253 3.405 4.120 -1.612 0.000 0.276 190 V C 0.590 176.733 176.094 0.083 0.000 1.317 190 V CA 0.497 62.858 62.300 0.102 0.000 1.097 190 V CB -0.043 31.850 31.823 0.117 0.000 0.863 190 V HN 0.599 nan 8.190 nan 0.000 0.438 191 S N 0.871 116.618 115.700 0.078 0.000 2.535 191 S HA 0.574 4.076 4.470 -1.612 0.000 0.272 191 S C -1.694 172.934 174.600 0.047 0.000 1.149 191 S CA -0.541 57.705 58.200 0.077 0.000 0.888 191 S CB 1.765 65.034 63.200 0.115 0.000 1.110 191 S HN 0.509 nan 8.310 nan 0.000 0.463 192 N N 2.771 121.509 118.700 0.064 0.000 2.399 192 N HA 0.304 4.076 4.740 -1.612 0.000 0.284 192 N C -1.266 174.316 175.510 0.120 0.000 1.025 192 N CA -0.354 52.736 53.050 0.066 0.000 0.885 192 N CB 1.847 40.390 38.487 0.093 0.000 1.339 192 N HN 0.746 nan 8.380 nan 0.000 0.487 193 Q N 3.298 123.194 119.800 0.159 0.000 2.331 193 Q HA 0.558 3.931 4.340 -1.612 0.000 0.257 193 Q C -0.991 175.177 176.000 0.279 0.000 0.957 193 Q CA -0.631 55.313 55.803 0.235 0.000 0.923 193 Q CB 0.663 29.577 28.738 0.293 0.000 1.212 193 Q HN 0.493 nan 8.270 nan 0.000 0.443 194 V N 0.304 120.261 119.914 0.072 0.000 3.114 194 V HA 0.488 3.641 4.120 -1.612 0.000 0.308 194 V C -0.512 175.126 176.094 -0.760 0.000 1.168 194 V CA -1.282 60.886 62.300 -0.220 0.000 1.015 194 V CB 1.712 33.544 31.823 0.016 0.000 1.050 194 V HN 0.858 nan 8.190 nan 0.000 0.433 195 E N 0.481 119.954 120.200 -1.211 0.000 2.480 195 E HA 0.268 3.651 4.350 -1.612 0.000 0.258 195 E C -0.941 175.523 176.600 -0.227 0.000 0.984 195 E CA 0.198 56.143 56.400 -0.757 0.000 0.930 195 E CB 0.498 29.935 29.700 -0.439 0.000 0.936 195 E HN 0.949 nan 8.360 nan 0.000 0.466 196 C N 5.689 124.935 119.300 -0.090 0.000 2.832 196 C HA 0.574 4.066 4.460 -1.612 0.000 0.383 196 C C -1.695 173.331 174.990 0.061 0.000 1.046 196 C CA -0.356 58.631 59.018 -0.052 0.000 1.242 196 C CB 0.110 27.854 27.740 0.005 0.000 1.693 196 C HN 1.057 nan 8.230 nan 0.000 0.497 197 H N 2.408 121.612 119.070 0.224 0.000 2.876 197 H HA 0.435 4.023 4.556 -1.614 0.000 0.284 197 H C -2.964 172.475 175.328 0.185 0.000 1.445 197 H CA -1.083 55.090 56.048 0.208 0.000 1.141 197 H CB -0.073 29.787 29.762 0.163 0.000 1.816 197 H HN 0.056 nan 8.280 nan 0.000 0.511 198 P HA -0.127 nan 4.420 nan 0.000 0.221 198 P C 0.524 178.001 177.300 0.294 0.000 1.145 198 P CA 1.356 64.478 63.100 0.037 0.000 0.795 198 P CB 0.022 31.609 31.700 -0.188 0.000 0.775 199 Y N -2.894 117.652 120.300 0.410 0.000 2.523 199 Y HA 0.251 3.834 4.550 -1.611 0.000 0.279 199 Y C 0.725 176.736 175.900 0.184 0.000 1.139 199 Y CA -0.332 57.931 58.100 0.271 0.000 1.296 199 Y CB -0.390 38.241 38.460 0.284 0.000 1.045 199 Y HN -0.102 nan 8.280 nan 0.000 0.538 200 F N 0.632 120.545 119.950 -0.061 0.000 2.959 200 F HA 0.220 3.777 4.527 -1.615 0.000 0.379 200 F C 0.920 176.572 175.800 -0.247 0.000 1.215 200 F CA -0.806 57.040 58.000 -0.256 0.000 1.190 200 F CB 0.504 39.261 39.000 -0.405 0.000 1.574 200 F HN -0.127 nan 8.300 nan 0.000 0.575 201 T N -1.190 113.202 114.554 -0.270 0.000 3.113 201 T HA -0.003 3.379 4.350 -1.612 0.000 0.256 201 T C 0.616 175.219 174.700 -0.162 0.000 1.131 201 T CA 0.314 62.354 62.100 -0.099 0.000 1.074 201 T CB -0.126 68.750 68.868 0.014 0.000 0.944 201 T HN 0.524 nan 8.240 nan 0.000 0.516 202 Q N 0.627 120.204 119.800 -0.372 0.000 2.451 202 Q HA -0.116 3.257 4.340 -1.612 0.000 0.305 202 Q C -1.631 174.268 176.000 -0.169 0.000 1.345 202 Q CA 0.926 56.579 55.803 -0.250 0.000 0.854 202 Q CB -1.718 26.980 28.738 -0.067 0.000 1.162 202 Q HN 0.505 nan 8.270 nan 0.000 0.440 203 P HA -0.177 nan 4.420 nan 0.000 0.215 203 P C 1.144 178.333 177.300 -0.185 0.000 1.157 203 P CA 1.259 64.264 63.100 -0.157 0.000 0.868 203 P CB 0.118 31.722 31.700 -0.160 0.000 0.788 204 K N -1.010 119.201 120.400 -0.315 0.000 2.076 204 K HA -0.043 3.309 4.320 -1.612 0.000 0.204 204 K C 2.215 178.605 176.600 -0.350 0.000 1.051 204 K CA 0.571 56.527 56.287 -0.551 0.000 0.949 204 K CB -0.704 31.051 32.500 -1.243 0.000 0.726 204 K HN -0.013 nan 8.250 nan 0.000 0.443 205 L N 1.489 122.647 121.223 -0.109 0.000 2.083 205 L HA -0.130 3.243 4.340 -1.612 0.000 0.209 205 L C 2.006 178.997 176.870 0.202 0.000 1.083 205 L CA 1.329 56.314 54.840 0.241 0.000 0.752 205 L CB -0.520 41.690 42.059 0.251 0.000 0.899 205 L HN 0.095 nan 8.230 nan 0.000 0.433 206 L N -0.438 120.827 121.223 0.070 0.000 2.017 206 L HA -0.215 3.158 4.340 -1.612 0.000 0.208 206 L C 2.485 179.388 176.870 0.055 0.000 1.073 206 L CA 1.848 56.718 54.840 0.050 0.000 0.745 206 L CB -0.705 41.348 42.059 -0.010 0.000 0.894 206 L HN 0.226 nan 8.230 nan 0.000 0.432 207 K N -1.425 118.995 120.400 0.032 0.000 2.057 207 K HA -0.223 3.129 4.320 -1.612 0.000 0.207 207 K C 2.113 178.774 176.600 0.102 0.000 1.049 207 K CA 1.877 58.183 56.287 0.032 0.000 0.931 207 K CB -0.445 32.053 32.500 -0.003 0.000 0.714 207 K HN 0.320 nan 8.250 nan 0.000 0.440 208 F N 1.269 121.263 119.950 0.074 0.000 2.134 208 F HA -0.277 3.282 4.527 -1.613 0.000 0.299 208 F C 2.126 178.048 175.800 0.203 0.000 1.097 208 F CA 1.298 59.406 58.000 0.180 0.000 1.264 208 F CB -0.392 38.794 39.000 0.310 0.000 1.001 208 F HN 0.011 nan 8.300 nan 0.000 0.479 209 C N 0.446 119.851 119.300 0.174 0.000 2.429 209 C HA -0.178 3.314 4.460 -1.612 0.000 0.277 209 C C 2.688 177.659 174.990 -0.032 0.000 1.262 209 C CA 1.228 60.280 59.018 0.055 0.000 1.733 209 C CB -1.328 26.492 27.740 0.134 0.000 2.010 209 C HN 0.556 nan 8.230 nan 0.000 0.483 210 Q N 0.068 119.853 119.800 -0.026 0.000 2.170 210 Q HA -0.231 3.141 4.340 -1.612 0.000 0.203 210 Q C 2.299 178.229 176.000 -0.117 0.000 0.976 210 Q CA 1.335 57.105 55.803 -0.054 0.000 0.858 210 Q CB -0.229 28.484 28.738 -0.042 0.000 0.907 210 Q HN 0.707 nan 8.270 nan 0.000 0.433 211 Q N -0.399 119.284 119.800 -0.194 0.000 2.170 211 Q HA -0.149 3.223 4.340 -1.612 0.000 0.203 211 Q C 1.008 176.727 176.000 -0.468 0.000 0.976 211 Q CA 0.904 56.502 55.803 -0.343 0.000 0.858 211 Q CB 0.177 28.643 28.738 -0.453 0.000 0.907 211 Q HN 0.580 nan 8.270 nan 0.000 0.433 212 H N -0.045 118.860 119.070 -0.274 0.000 2.505 212 H HA 0.068 3.655 4.556 -1.614 0.000 0.289 212 H C -0.436 174.815 175.328 -0.129 0.000 1.052 212 H CA 0.085 55.997 56.048 -0.227 0.000 1.156 212 H CB 0.575 30.137 29.762 -0.334 0.000 1.507 212 H HN 0.225 nan 8.280 nan 0.000 0.548 213 D N 0.873 121.253 120.400 -0.033 0.000 2.772 213 D HA -0.184 3.489 4.640 -1.612 0.000 0.233 213 D C 0.001 176.309 176.300 0.014 0.000 1.143 213 D CA 0.606 54.600 54.000 -0.011 0.000 0.700 213 D CB -1.639 39.159 40.800 -0.003 0.000 1.076 213 D HN 0.488 nan 8.370 nan 0.000 0.430 214 I N 0.486 121.065 120.570 0.015 0.000 2.336 214 I HA 0.191 3.394 4.170 -1.612 0.000 0.292 214 I C 0.758 176.895 176.117 0.033 0.000 0.991 214 I CA -0.920 60.398 61.300 0.030 0.000 1.227 214 I CB 1.791 39.811 38.000 0.033 0.000 1.366 214 I HN -0.300 nan 8.210 nan 0.000 0.466 215 V N 6.951 126.889 119.914 0.039 0.000 2.530 215 V HA 0.227 3.379 4.120 -1.612 0.000 0.282 215 V C 0.547 176.674 176.094 0.055 0.000 1.048 215 V CA -0.452 61.870 62.300 0.037 0.000 0.997 215 V CB 1.382 33.224 31.823 0.031 0.000 0.987 215 V HN 0.422 nan 8.190 nan 0.000 0.477 216 I N 3.902 124.501 120.570 0.049 0.000 2.441 216 I HA 0.194 3.397 4.170 -1.612 0.000 0.287 216 I C 0.576 176.736 176.117 0.070 0.000 1.049 216 I CA 0.396 61.734 61.300 0.063 0.000 1.381 216 I CB 1.336 39.364 38.000 0.048 0.000 1.409 216 I HN 0.586 nan 8.210 nan 0.000 0.523 217 T N 6.171 120.788 114.554 0.104 0.000 2.749 217 T HA 0.440 3.823 4.350 -1.612 0.000 0.287 217 T C 0.323 175.099 174.700 0.127 0.000 0.970 217 T CA -0.465 61.714 62.100 0.133 0.000 0.980 217 T CB 1.213 70.198 68.868 0.194 0.000 0.924 217 T HN 0.686 nan 8.240 nan 0.000 0.456 218 A N 4.443 127.328 122.820 0.109 0.000 2.437 218 A HA 0.509 3.862 4.320 -1.612 0.000 0.303 218 A C -0.038 177.657 177.584 0.186 0.000 1.324 218 A CA -0.604 51.491 52.037 0.097 0.000 0.983 218 A CB -0.635 18.420 19.000 0.092 0.000 1.142 218 A HN 0.802 nan 8.150 nan 0.000 0.541 219 Y N 1.324 121.729 120.300 0.175 0.000 2.298 219 Y HA 0.476 4.054 4.550 -1.620 0.000 0.329 219 Y C 0.654 176.681 175.900 0.211 0.000 1.293 219 Y CA -1.235 56.976 58.100 0.185 0.000 1.388 219 Y CB 0.060 38.639 38.460 0.198 0.000 1.309 219 Y HN 0.715 nan 8.280 nan 0.000 0.544 220 S N 1.634 117.669 115.700 0.559 0.000 3.427 220 S HA -0.135 3.368 4.470 -1.612 0.000 0.373 220 S C -1.723 173.051 174.600 0.291 0.000 0.973 220 S CA 0.677 59.101 58.200 0.374 0.000 1.218 220 S CB -1.340 62.131 63.200 0.452 0.000 0.912 220 S HN 0.848 nan 8.310 nan 0.000 0.483 221 P HA 0.009 nan 4.420 nan 0.000 0.230 221 P C 0.792 178.168 177.300 0.126 0.000 1.158 221 P CA 0.711 63.938 63.100 0.211 0.000 0.769 221 P CB 0.039 31.833 31.700 0.157 0.000 0.807 222 L N -1.627 119.615 121.223 0.032 0.000 2.667 222 L HA 0.395 3.768 4.340 -1.612 0.000 0.232 222 L C 1.281 178.003 176.870 -0.248 0.000 1.138 222 L CA 0.412 55.206 54.840 -0.077 0.000 0.921 222 L CB -0.519 41.506 42.059 -0.056 0.000 1.180 222 L HN 0.049 nan 8.230 nan 0.000 0.487 223 G N 0.951 109.549 108.800 -0.337 0.000 2.132 223 G HA2 -0.289 2.704 3.960 -1.612 0.000 0.234 223 G HA3 -0.289 2.704 3.960 -1.612 0.000 0.234 223 G C 0.345 174.767 174.900 -0.796 0.000 0.989 223 G CA 0.567 45.208 45.100 -0.765 0.000 0.676 223 G HN 0.633 nan 8.290 nan 0.000 0.522 224 T N -4.175 110.168 114.554 -0.351 0.000 0.541 224 T HA 0.059 3.441 4.350 -1.612 0.000 0.774 224 T C 1.437 175.975 174.700 -0.271 0.000 0.992 224 T CA 1.228 63.171 62.100 -0.261 0.000 4.077 224 T CB -1.314 67.335 68.868 -0.365 0.000 2.303 224 T HN 2.041 nan 8.240 nan 0.000 0.398 225 S N 0.753 116.345 115.700 -0.180 0.000 2.561 225 S HA 0.123 3.626 4.470 -1.612 0.000 0.225 225 S C 1.182 175.655 174.600 -0.212 0.000 0.977 225 S CA 0.693 58.803 58.200 -0.150 0.000 0.926 225 S CB -0.650 62.521 63.200 -0.049 0.000 0.769 225 S HN 1.198 nan 8.310 nan 0.000 0.533 226 R N 0.816 121.117 120.500 -0.332 0.000 3.531 226 R HA -0.107 3.265 4.340 -1.612 0.000 0.280 226 R C -0.722 175.415 176.300 -0.272 0.000 1.130 226 R CA 0.613 56.518 56.100 -0.325 0.000 0.757 226 R CB -2.524 27.627 30.300 -0.248 0.000 1.218 226 R HN 0.531 nan 8.270 nan 0.000 0.454 227 N N 1.927 120.424 118.700 -0.337 0.000 2.416 227 N HA 0.038 3.811 4.740 -1.612 0.000 0.265 227 N C -1.142 174.184 175.510 -0.307 0.000 1.195 227 N CA -1.579 51.331 53.050 -0.233 0.000 0.943 227 N CB 0.962 39.425 38.487 -0.040 0.000 1.115 227 N HN 0.036 nan 8.380 nan 0.000 0.481 228 P HA -0.146 nan 4.420 nan 0.000 0.221 228 P C 1.571 178.840 177.300 -0.053 0.000 1.145 228 P CA 0.569 63.607 63.100 -0.103 0.000 0.795 228 P CB 0.411 32.082 31.700 -0.047 0.000 0.775 229 I N -0.636 119.944 120.570 0.018 0.000 2.335 229 I HA -0.155 3.048 4.170 -1.612 0.000 0.251 229 I C 2.097 178.337 176.117 0.205 0.000 1.129 229 I CA 1.592 62.972 61.300 0.135 0.000 1.402 229 I CB -1.270 36.874 38.000 0.240 0.000 1.069 229 I HN 0.300 nan 8.210 nan 0.000 0.424 230 W N -0.678 120.608 121.300 -0.023 0.000 1.857 230 W HA 0.386 4.077 4.660 -1.615 0.000 0.244 230 W C -0.285 176.229 176.519 -0.008 0.000 0.859 230 W CA -0.165 57.153 57.345 -0.045 0.000 1.112 230 W CB -0.396 29.020 29.460 -0.073 0.000 0.967 230 W HN -0.336 nan 8.180 nan 0.000 0.524 231 V N 3.807 123.376 119.914 -0.575 0.000 2.481 231 V HA 0.155 3.308 4.120 -1.612 0.000 0.286 231 V C 0.116 176.109 176.094 -0.168 0.000 1.042 231 V CA -0.488 61.511 62.300 -0.501 0.000 0.928 231 V CB 1.344 32.736 31.823 -0.718 0.000 0.986 231 V HN -0.004 nan 8.190 nan 0.000 0.462 232 N N 3.951 122.629 118.700 -0.037 0.000 2.402 232 N HA 0.054 3.827 4.740 -1.612 0.000 0.259 232 N C 0.404 175.967 175.510 0.088 0.000 1.167 232 N CA -0.211 52.849 53.050 0.016 0.000 0.949 232 N CB 1.163 39.651 38.487 0.002 0.000 1.212 232 N HN 0.551 nan 8.380 nan 0.000 0.493 233 V N 1.096 121.035 119.914 0.040 0.000 3.415 233 V HA 0.171 3.323 4.120 -1.612 0.000 0.325 233 V C 1.429 177.563 176.094 0.066 0.000 1.313 233 V CA -0.059 62.283 62.300 0.070 0.000 1.228 233 V CB -0.663 31.161 31.823 0.002 0.000 1.131 233 V HN 0.405 nan 8.190 nan 0.000 0.433 234 S N 0.660 116.384 115.700 0.040 0.000 2.356 234 S HA -0.090 3.412 4.470 -1.612 0.000 0.223 234 S C 1.295 175.906 174.600 0.017 0.000 1.032 234 S CA 1.386 59.592 58.200 0.010 0.000 1.005 234 S CB -0.228 62.959 63.200 -0.022 0.000 0.867 234 S HN 0.670 nan 8.310 nan 0.000 0.449 235 S N 3.261 118.976 115.700 0.024 0.000 2.549 235 S HA 0.217 3.720 4.470 -1.612 0.000 0.283 235 S C -2.114 172.613 174.600 0.212 0.000 1.320 235 S CA -1.085 57.140 58.200 0.042 0.000 1.058 235 S CB 0.503 63.652 63.200 -0.085 0.000 0.882 235 S HN 0.279 nan 8.310 nan 0.000 0.498 236 P HA 0.148 nan 4.420 nan 0.000 0.270 236 P C -2.787 174.688 177.300 0.292 0.000 1.227 236 P CA -1.357 61.848 63.100 0.176 0.000 0.788 236 P CB -0.849 30.928 31.700 0.128 0.000 0.926 237 P HA 0.011 nan 4.420 nan 0.000 0.263 237 P C 1.066 178.396 177.300 0.050 0.000 1.195 237 P CA -0.018 63.109 63.100 0.044 0.000 0.762 237 P CB 0.106 31.794 31.700 -0.021 0.000 0.799 238 L N 5.273 126.438 121.223 -0.097 0.000 2.042 238 L HA -0.172 3.200 4.340 -1.612 0.000 0.210 238 L C 1.578 178.296 176.870 -0.254 0.000 1.076 238 L CA 1.920 56.531 54.840 -0.381 0.000 0.749 238 L CB -0.799 40.935 42.059 -0.541 0.000 0.893 238 L HN 0.355 nan 8.230 nan 0.000 0.432 239 L N -0.716 120.402 121.223 -0.175 0.000 2.610 239 L HA -0.031 3.341 4.340 -1.612 0.000 0.232 239 L C 1.555 178.385 176.870 -0.066 0.000 1.149 239 L CA 0.242 55.011 54.840 -0.118 0.000 0.872 239 L CB -0.522 41.474 42.059 -0.105 0.000 0.992 239 L HN 0.191 nan 8.230 nan 0.000 0.447 240 K N -0.204 120.172 120.400 -0.040 0.000 2.358 240 K HA 0.107 3.460 4.320 -1.612 0.000 0.197 240 K C -0.124 176.490 176.600 0.024 0.000 1.025 240 K CA -0.067 56.217 56.287 -0.004 0.000 1.104 240 K CB -0.125 32.380 32.500 0.008 0.000 0.855 240 K HN 0.168 nan 8.250 nan 0.000 0.531 241 D N 0.445 120.862 120.400 0.027 0.000 2.493 241 D HA 0.035 3.707 4.640 -1.612 0.000 0.240 241 D C 1.225 177.550 176.300 0.042 0.000 1.142 241 D CA 0.165 54.211 54.000 0.076 0.000 0.872 241 D CB 1.079 41.920 40.800 0.068 0.000 1.173 241 D HN 0.141 nan 8.370 nan 0.000 0.467 242 A N 3.775 126.625 122.820 0.050 0.000 1.865 242 A HA -0.197 3.156 4.320 -1.612 0.000 0.217 242 A C 1.920 179.517 177.584 0.022 0.000 1.191 242 A CA 1.311 53.365 52.037 0.029 0.000 0.623 242 A CB -0.758 18.258 19.000 0.027 0.000 0.826 242 A HN 0.682 nan 8.150 nan 0.000 0.444 243 L N -0.189 121.050 121.223 0.027 0.000 2.017 243 L HA -0.095 3.277 4.340 -1.612 0.000 0.208 243 L C 2.314 179.192 176.870 0.013 0.000 1.073 243 L CA 1.701 56.553 54.840 0.019 0.000 0.745 243 L CB -0.550 41.519 42.059 0.018 0.000 0.894 243 L HN 0.415 nan 8.230 nan 0.000 0.432 244 L N -0.379 120.846 121.223 0.003 0.000 2.079 244 L HA -0.230 3.143 4.340 -1.612 0.000 0.210 244 L C 2.375 179.247 176.870 0.002 0.000 1.081 244 L CA 1.445 56.279 54.840 -0.010 0.000 0.752 244 L CB -0.805 41.227 42.059 -0.045 0.000 0.896 244 L HN 0.439 nan 8.230 nan 0.000 0.433 245 N N -0.787 117.913 118.700 -0.001 0.000 2.216 245 N HA -0.160 3.613 4.740 -1.612 0.000 0.183 245 N C 2.091 177.603 175.510 0.002 0.000 1.017 245 N CA 1.478 54.527 53.050 -0.002 0.000 0.861 245 N CB 0.024 38.508 38.487 -0.005 0.000 0.986 245 N HN 0.211 nan 8.380 nan 0.000 0.428 246 S N 1.432 117.136 115.700 0.006 0.000 2.359 246 S HA -0.026 3.477 4.470 -1.612 0.000 0.224 246 S C 2.102 176.710 174.600 0.013 0.000 1.035 246 S CA 0.726 58.929 58.200 0.004 0.000 1.018 246 S CB -0.233 62.970 63.200 0.005 0.000 0.876 246 S HN 0.208 nan 8.310 nan 0.000 0.448 247 L N 0.871 122.118 121.223 0.041 0.000 2.093 247 L HA 0.020 3.392 4.340 -1.612 0.000 0.208 247 L C 2.875 179.820 176.870 0.124 0.000 1.085 247 L CA 1.055 55.955 54.840 0.100 0.000 0.755 247 L CB -1.136 41.006 42.059 0.138 0.000 0.904 247 L HN 0.507 nan 8.230 nan 0.000 0.435 248 G N 0.142 108.978 108.800 0.060 0.000 2.476 248 G HA2 -0.252 2.741 3.960 -1.612 0.000 0.218 248 G HA3 -0.252 2.741 3.960 -1.612 0.000 0.218 248 G C 1.669 176.564 174.900 -0.009 0.000 1.164 248 G CA 0.512 45.623 45.100 0.019 0.000 0.768 248 G HN 0.163 nan 8.290 nan 0.000 0.560 249 K N 0.371 120.759 120.400 -0.019 0.000 2.063 249 K HA -0.093 3.259 4.320 -1.612 0.000 0.208 249 K C 2.381 178.934 176.600 -0.079 0.000 1.048 249 K CA 1.132 57.393 56.287 -0.043 0.000 0.928 249 K CB -0.431 32.046 32.500 -0.038 0.000 0.713 249 K HN 0.404 nan 8.250 nan 0.000 0.442 250 R N -0.065 120.369 120.500 -0.109 0.000 2.091 250 R HA -0.150 3.223 4.340 -1.612 0.000 0.238 250 R C 1.475 177.542 176.300 -0.387 0.000 1.136 250 R CA 1.557 57.501 56.100 -0.260 0.000 0.959 250 R CB -0.148 29.951 30.300 -0.335 0.000 0.856 250 R HN 0.219 nan 8.270 nan 0.000 0.437 251 Y N 0.016 120.241 120.300 -0.125 0.000 2.457 251 Y HA 0.165 3.750 4.550 -1.608 0.000 0.263 251 Y C 0.338 176.094 175.900 -0.240 0.000 1.164 251 Y CA -0.116 57.855 58.100 -0.216 0.000 1.274 251 Y CB 0.258 38.462 38.460 -0.425 0.000 1.097 251 Y HN 0.189 nan 8.280 nan 0.000 0.523 252 N N 1.364 120.022 118.700 -0.069 0.000 2.725 252 N HA -0.208 3.565 4.740 -1.612 0.000 0.251 252 N C -1.220 174.225 175.510 -0.109 0.000 1.031 252 N CA 0.596 53.602 53.050 -0.073 0.000 0.720 252 N CB -0.648 37.806 38.487 -0.056 0.000 0.930 252 N HN 0.128 nan 8.380 nan 0.000 0.543 253 K N -0.408 119.909 120.400 -0.138 0.000 2.395 253 K HA 0.477 3.830 4.320 -1.612 0.000 0.247 253 K C 0.484 177.026 176.600 -0.096 0.000 0.973 253 K CA -0.439 55.738 56.287 -0.184 0.000 0.828 253 K CB 1.183 33.430 32.500 -0.422 0.000 1.272 253 K HN 0.297 nan 8.250 nan 0.000 0.439 254 T N -2.122 112.392 114.554 -0.067 0.000 2.788 254 T HA 0.281 3.663 4.350 -1.612 0.000 0.287 254 T C 1.442 176.125 174.700 -0.027 0.000 1.007 254 T CA -0.010 62.068 62.100 -0.036 0.000 1.005 254 T CB 1.015 69.870 68.868 -0.022 0.000 1.012 254 T HN 0.504 nan 8.240 nan 0.000 0.530 255 A N 1.024 123.830 122.820 -0.023 0.000 1.940 255 A HA 0.144 3.497 4.320 -1.612 0.000 0.219 255 A C 2.677 180.249 177.584 -0.019 0.000 1.176 255 A CA 1.927 53.951 52.037 -0.023 0.000 0.631 255 A CB -1.611 17.366 19.000 -0.038 0.000 0.814 255 A HN 1.266 nan 8.150 nan 0.000 0.446 256 A N -0.637 122.171 122.820 -0.020 0.000 1.883 256 A HA -0.271 3.082 4.320 -1.612 0.000 0.217 256 A C 2.124 179.718 177.584 0.016 0.000 1.186 256 A CA 1.862 53.893 52.037 -0.009 0.000 0.624 256 A CB -0.637 18.360 19.000 -0.005 0.000 0.822 256 A HN 0.663 nan 8.150 nan 0.000 0.444 257 Q N -0.793 119.019 119.800 0.020 0.000 2.119 257 Q HA -0.096 3.277 4.340 -1.612 0.000 0.201 257 Q C 2.009 178.089 176.000 0.133 0.000 0.972 257 Q CA 1.170 57.004 55.803 0.053 0.000 0.847 257 Q CB -0.227 28.523 28.738 0.018 0.000 0.903 257 Q HN 0.623 nan 8.270 nan 0.000 0.433 258 I N 0.511 121.142 120.570 0.102 0.000 2.179 258 I HA -0.204 2.998 4.170 -1.612 0.000 0.242 258 I C 2.523 178.713 176.117 0.121 0.000 1.088 258 I CA 1.250 62.636 61.300 0.143 0.000 1.357 258 I CB -1.372 36.676 38.000 0.080 0.000 1.051 258 I HN 0.195 nan 8.210 nan 0.000 0.409 259 V N -0.782 119.176 119.914 0.073 0.000 2.515 259 V HA -0.155 2.998 4.120 -1.612 0.000 0.250 259 V C 2.311 178.494 176.094 0.147 0.000 1.058 259 V CA 1.208 63.570 62.300 0.102 0.000 1.064 259 V CB -0.787 31.056 31.823 0.034 0.000 0.675 259 V HN 0.284 nan 8.190 nan 0.000 0.461 260 L N -0.146 121.118 121.223 0.068 0.000 2.044 260 L HA -0.023 3.350 4.340 -1.612 0.000 0.205 260 L C 2.908 179.738 176.870 -0.067 0.000 1.075 260 L CA 1.907 56.750 54.840 0.006 0.000 0.747 260 L CB -0.651 41.385 42.059 -0.038 0.000 0.903 260 L HN 0.318 nan 8.230 nan 0.000 0.435 261 R N 0.479 120.927 120.500 -0.087 0.000 2.091 261 R HA -0.249 3.123 4.340 -1.612 0.000 0.238 261 R C 2.205 178.420 176.300 -0.142 0.000 1.136 261 R CA 1.732 57.689 56.100 -0.238 0.000 0.959 261 R CB -0.940 29.136 30.300 -0.372 0.000 0.856 261 R HN 0.269 nan 8.270 nan 0.000 0.437 262 F N 1.122 120.997 119.950 -0.125 0.000 2.065 262 F HA -0.275 3.288 4.527 -1.607 0.000 0.298 262 F C 1.794 177.547 175.800 -0.079 0.000 1.112 262 F CA 2.159 60.108 58.000 -0.085 0.000 1.212 262 F CB -0.676 38.304 39.000 -0.033 0.000 0.975 262 F HN 0.115 nan 8.300 nan 0.000 0.476 263 N N 1.079 119.609 118.700 -0.283 0.000 2.142 263 N HA -0.147 3.625 4.740 -1.612 0.000 0.186 263 N C 2.095 177.433 175.510 -0.286 0.000 1.023 263 N CA 1.842 54.662 53.050 -0.384 0.000 0.852 263 N CB -0.559 37.870 38.487 -0.097 0.000 0.998 263 N HN 0.668 nan 8.380 nan 0.000 0.424 264 I N -0.606 119.836 120.570 -0.212 0.000 2.394 264 I HA -0.173 3.030 4.170 -1.612 0.000 0.251 264 I C 2.196 178.198 176.117 -0.191 0.000 1.136 264 I CA 1.297 62.490 61.300 -0.178 0.000 1.425 264 I CB -0.367 37.519 38.000 -0.190 0.000 1.079 264 I HN 0.024 nan 8.210 nan 0.000 0.425 265 Q N 2.051 121.704 119.800 -0.245 0.000 2.291 265 Q HA -0.126 3.247 4.340 -1.612 0.000 0.205 265 Q C 2.117 177.994 176.000 -0.204 0.000 0.970 265 Q CA 1.226 56.900 55.803 -0.215 0.000 0.876 265 Q CB 0.013 28.618 28.738 -0.222 0.000 0.935 265 Q HN 0.693 nan 8.270 nan 0.000 0.455 266 R N -1.563 118.770 120.500 -0.277 0.000 2.388 266 R HA 0.209 3.582 4.340 -1.612 0.000 0.247 266 R C 0.637 176.835 176.300 -0.170 0.000 0.931 266 R CA 0.678 56.631 56.100 -0.245 0.000 1.082 266 R CB 0.270 30.349 30.300 -0.368 0.000 1.135 266 R HN 0.194 nan 8.270 nan 0.000 0.525 267 G N 0.847 109.563 108.800 -0.139 0.000 2.136 267 G HA2 -0.234 2.759 3.960 -1.612 0.000 0.242 267 G HA3 -0.234 2.759 3.960 -1.612 0.000 0.242 267 G C -0.146 174.712 174.900 -0.070 0.000 0.989 267 G CA 0.103 45.152 45.100 -0.085 0.000 0.682 267 G HN 0.193 nan 8.290 nan 0.000 0.522 268 V N 1.231 121.087 119.914 -0.096 0.000 2.407 268 V HA 0.492 3.644 4.120 -1.612 0.000 0.278 268 V C 1.091 177.169 176.094 -0.027 0.000 1.037 268 V CA -0.793 61.471 62.300 -0.059 0.000 0.900 268 V CB 1.726 33.497 31.823 -0.088 0.000 0.983 268 V HN 0.270 nan 8.190 nan 0.000 0.459 269 V N 6.272 126.199 119.914 0.020 0.000 2.655 269 V HA 0.220 3.372 4.120 -1.612 0.000 0.300 269 V C 0.237 176.368 176.094 0.062 0.000 1.044 269 V CA -0.023 62.311 62.300 0.057 0.000 1.095 269 V CB 1.344 33.232 31.823 0.107 0.000 0.952 269 V HN 0.757 nan 8.190 nan 0.000 0.485 270 V N 4.146 124.090 119.914 0.049 0.000 2.555 270 V HA 0.708 3.861 4.120 -1.612 0.000 0.302 270 V C -0.217 175.910 176.094 0.056 0.000 1.038 270 V CA -0.676 61.660 62.300 0.059 0.000 0.887 270 V CB 1.713 33.556 31.823 0.034 0.000 0.991 270 V HN 0.804 nan 8.190 nan 0.000 0.434 271 I N 0.854 121.478 120.570 0.089 0.000 2.976 271 I HA 0.524 3.727 4.170 -1.612 0.000 0.328 271 I C -2.543 173.651 176.117 0.129 0.000 1.396 271 I CA -1.877 59.467 61.300 0.074 0.000 0.869 271 I CB 1.168 39.201 38.000 0.056 0.000 2.156 271 I HN 0.405 nan 8.210 nan 0.000 0.595 272 P HA -0.028 nan 4.420 nan 0.000 0.264 272 P C -0.531 176.840 177.300 0.118 0.000 1.193 272 P CA 0.167 63.344 63.100 0.128 0.000 0.763 272 P CB 1.068 32.849 31.700 0.135 0.000 0.810 273 K N 2.555 122.996 120.400 0.068 0.000 2.211 273 K HA 0.379 3.731 4.320 -1.612 0.000 0.275 273 K C -0.896 175.694 176.600 -0.017 0.000 1.024 273 K CA -0.293 56.000 56.287 0.011 0.000 0.887 273 K CB 0.679 33.133 32.500 -0.077 0.000 1.084 273 K HN 0.433 nan 8.250 nan 0.000 0.463 274 S N 4.720 120.440 115.700 0.034 0.000 2.546 274 S HA 0.488 3.991 4.470 -1.612 0.000 0.272 274 S C -0.481 174.282 174.600 0.272 0.000 1.140 274 S CA -0.661 57.572 58.200 0.056 0.000 0.920 274 S CB 0.577 63.823 63.200 0.078 0.000 1.083 274 S HN 0.591 nan 8.310 nan 0.000 0.476 275 F N 2.928 122.855 119.950 -0.039 0.000 2.684 275 F HA 0.310 3.866 4.527 -1.618 0.000 0.298 275 F C 1.163 176.942 175.800 -0.036 0.000 1.120 275 F CA -0.628 57.343 58.000 -0.048 0.000 1.332 275 F CB 0.406 39.373 39.000 -0.056 0.000 0.986 275 F HN 0.495 nan 8.300 nan 0.000 0.524 276 N N 1.812 120.602 118.700 0.151 0.000 2.408 276 N HA 0.088 3.861 4.740 -1.612 0.000 0.280 276 N C 0.821 176.368 175.510 0.061 0.000 1.002 276 N CA -0.199 52.900 53.050 0.082 0.000 0.907 276 N CB 1.855 40.377 38.487 0.059 0.000 1.161 276 N HN 0.211 nan 8.380 nan 0.000 0.488 277 L N 4.811 126.058 121.223 0.040 0.000 1.997 277 L HA -0.191 3.182 4.340 -1.612 0.000 0.216 277 L C 1.707 178.607 176.870 0.049 0.000 1.074 277 L CA 2.100 56.959 54.840 0.032 0.000 0.763 277 L CB -0.342 41.729 42.059 0.020 0.000 0.890 277 L HN 0.637 nan 8.230 nan 0.000 0.434 278 E N -0.609 119.619 120.200 0.048 0.000 2.106 278 E HA -0.124 3.258 4.350 -1.612 0.000 0.192 278 E C 2.330 178.972 176.600 0.071 0.000 0.984 278 E CA 1.204 57.637 56.400 0.054 0.000 0.806 278 E CB -0.157 29.567 29.700 0.040 0.000 0.750 278 E HN 0.446 nan 8.360 nan 0.000 0.458 279 R N -0.028 120.513 120.500 0.068 0.000 2.119 279 R HA 0.068 3.441 4.340 -1.612 0.000 0.222 279 R C 2.315 178.689 176.300 0.124 0.000 1.088 279 R CA 0.752 56.900 56.100 0.080 0.000 0.984 279 R CB -0.271 30.063 30.300 0.058 0.000 0.884 279 R HN 0.197 nan 8.270 nan 0.000 0.447 280 I N 1.332 121.975 120.570 0.122 0.000 2.163 280 I HA -0.337 2.865 4.170 -1.612 0.000 0.243 280 I C 2.152 178.442 176.117 0.289 0.000 1.085 280 I CA 1.611 63.008 61.300 0.162 0.000 1.347 280 I CB -0.193 37.837 38.000 0.051 0.000 1.044 280 I HN 0.133 nan 8.210 nan 0.000 0.408 281 K N 0.297 120.821 120.400 0.208 0.000 2.057 281 K HA -0.228 3.125 4.320 -1.612 0.000 0.206 281 K C 2.057 178.796 176.600 0.230 0.000 1.050 281 K CA 1.457 57.882 56.287 0.230 0.000 0.935 281 K CB -0.252 32.338 32.500 0.151 0.000 0.715 281 K HN 0.355 nan 8.250 nan 0.000 0.439 282 E N 1.421 121.719 120.200 0.163 0.000 2.070 282 E HA -0.235 3.148 4.350 -1.612 0.000 0.197 282 E C 1.558 178.236 176.600 0.130 0.000 1.004 282 E CA 1.426 57.899 56.400 0.121 0.000 0.805 282 E CB 0.041 29.789 29.700 0.081 0.000 0.744 282 E HN 0.202 nan 8.360 nan 0.000 0.451 283 N N -0.226 118.579 118.700 0.174 0.000 2.364 283 N HA -0.146 3.627 4.740 -1.612 0.000 0.183 283 N C 1.296 176.872 175.510 0.110 0.000 1.022 283 N CA 0.743 53.886 53.050 0.154 0.000 0.883 283 N CB -0.333 38.288 38.487 0.224 0.000 0.965 283 N HN 0.246 nan 8.380 nan 0.000 0.438 284 F N 1.615 121.553 119.950 -0.020 0.000 2.664 284 F HA 0.114 3.660 4.527 -1.635 0.000 0.296 284 F C 0.560 176.306 175.800 -0.090 0.000 1.125 284 F CA 0.247 58.141 58.000 -0.176 0.000 1.444 284 F CB 0.205 39.078 39.000 -0.211 0.000 1.114 284 F HN -0.134 nan 8.300 nan 0.000 0.576 285 Q N 2.289 122.089 119.800 0.001 0.000 3.184 285 Q HA 0.175 3.547 4.340 -1.612 0.000 0.288 285 Q C 0.655 176.608 176.000 -0.078 0.000 1.412 285 Q CA 0.317 56.110 55.803 -0.016 0.000 0.991 285 Q CB -0.702 28.082 28.738 0.076 0.000 1.688 285 Q HN 0.706 nan 8.270 nan 0.000 0.554 286 I N -4.574 115.761 120.570 -0.392 0.000 3.813 286 I HA 0.281 3.483 4.170 -1.612 0.000 0.323 286 I C -0.269 175.362 176.117 -0.810 0.000 1.536 286 I CA -0.247 60.776 61.300 -0.462 0.000 1.083 286 I CB 0.142 37.784 38.000 -0.596 0.000 1.265 286 I HN -0.091 nan 8.210 nan 0.000 0.507 287 F N 1.776 121.587 119.950 -0.232 0.000 2.682 287 F HA 0.205 3.754 4.527 -1.629 0.000 0.308 287 F C 1.352 177.083 175.800 -0.114 0.000 1.093 287 F CA -0.351 57.508 58.000 -0.235 0.000 1.244 287 F CB 0.244 39.087 39.000 -0.263 0.000 1.052 287 F HN 0.196 nan 8.300 nan 0.000 0.573 288 D N 0.049 120.527 120.400 0.130 0.000 2.402 288 D HA 0.104 3.776 4.640 -1.612 0.000 0.216 288 D C 0.046 176.502 176.300 0.259 0.000 1.128 288 D CA 0.059 54.163 54.000 0.173 0.000 0.833 288 D CB -0.460 40.441 40.800 0.167 0.000 0.971 288 D HN 0.211 nan 8.370 nan 0.000 0.503 289 F N -0.605 119.308 119.950 -0.063 0.000 2.741 289 F HA 0.707 4.268 4.527 -1.610 0.000 0.313 289 F C -1.469 174.230 175.800 -0.168 0.000 1.153 289 F CA -1.354 56.589 58.000 -0.096 0.000 0.931 289 F CB 1.059 39.967 39.000 -0.153 0.000 1.335 289 F HN -0.120 nan 8.300 nan 0.000 0.460 290 S N 1.008 116.522 115.700 -0.311 0.000 2.564 290 S HA 0.803 4.305 4.470 -1.612 0.000 0.274 290 S C -1.543 172.902 174.600 -0.257 0.000 1.124 290 S CA -0.960 56.989 58.200 -0.418 0.000 0.869 290 S CB 1.672 64.753 63.200 -0.198 0.000 1.105 290 S HN 0.908 nan 8.310 nan 0.000 0.472 291 L N 2.709 123.795 121.223 -0.228 0.000 2.350 291 L HA 0.494 3.866 4.340 -1.612 0.000 0.275 291 L C 1.186 178.083 176.870 0.044 0.000 1.099 291 L CA -0.644 54.171 54.840 -0.041 0.000 0.808 291 L CB 1.421 43.479 42.059 -0.002 0.000 1.149 291 L HN 0.994 nan 8.230 nan 0.000 0.442 292 T N -1.921 112.710 114.554 0.128 0.000 2.802 292 T HA 0.073 3.456 4.350 -1.612 0.000 0.305 292 T C 0.916 175.659 174.700 0.072 0.000 1.053 292 T CA -0.483 61.676 62.100 0.097 0.000 1.058 292 T CB 0.828 69.764 68.868 0.114 0.000 0.988 292 T HN 0.680 nan 8.240 nan 0.000 0.539 293 E N 0.743 120.974 120.200 0.052 0.000 2.110 293 E HA -0.185 3.198 4.350 -1.612 0.000 0.193 293 E C 2.206 178.838 176.600 0.053 0.000 0.988 293 E CA 1.668 58.094 56.400 0.044 0.000 0.804 293 E CB -0.047 29.670 29.700 0.028 0.000 0.745 293 E HN 0.911 nan 8.360 nan 0.000 0.458 294 E N 1.117 121.349 120.200 0.053 0.000 2.106 294 E HA -0.190 3.192 4.350 -1.612 0.000 0.192 294 E C 1.795 178.431 176.600 0.060 0.000 0.984 294 E CA 0.868 57.297 56.400 0.049 0.000 0.806 294 E CB -0.222 29.502 29.700 0.041 0.000 0.750 294 E HN 0.298 nan 8.360 nan 0.000 0.458 295 E N 0.543 120.793 120.200 0.082 0.000 2.077 295 E HA -0.137 3.245 4.350 -1.612 0.000 0.193 295 E C 2.187 178.844 176.600 0.096 0.000 0.989 295 E CA 1.188 57.646 56.400 0.097 0.000 0.800 295 E CB -0.039 29.751 29.700 0.151 0.000 0.746 295 E HN 0.245 nan 8.360 nan 0.000 0.452 296 M N 0.714 120.386 119.600 0.121 0.000 2.117 296 M HA -0.167 3.345 4.480 -1.612 0.000 0.262 296 M C 2.029 178.425 176.300 0.160 0.000 1.065 296 M CA 1.576 56.993 55.300 0.194 0.000 1.114 296 M CB -0.688 32.007 32.600 0.159 0.000 1.361 296 M HN -0.010 nan 8.290 nan 0.000 0.408 297 K N 0.182 120.638 120.400 0.093 0.000 2.026 297 K HA -0.171 3.181 4.320 -1.612 0.000 0.208 297 K C 1.597 178.215 176.600 0.030 0.000 1.048 297 K CA 1.456 57.780 56.287 0.062 0.000 0.929 297 K CB -0.146 32.379 32.500 0.041 0.000 0.713 297 K HN 0.249 nan 8.250 nan 0.000 0.439 298 D N 0.651 121.063 120.400 0.020 0.000 2.178 298 D HA -0.100 3.572 4.640 -1.612 0.000 0.202 298 D C 1.820 178.092 176.300 -0.046 0.000 0.974 298 D CA 0.946 54.944 54.000 -0.003 0.000 0.841 298 D CB -0.056 40.750 40.800 0.010 0.000 0.953 298 D HN 0.198 nan 8.370 nan 0.000 0.478 299 I N 0.708 121.220 120.570 -0.097 0.000 2.233 299 I HA -0.157 3.045 4.170 -1.612 0.000 0.243 299 I C 2.419 178.319 176.117 -0.363 0.000 1.093 299 I CA 0.780 61.909 61.300 -0.284 0.000 1.380 299 I CB -0.113 37.589 38.000 -0.497 0.000 1.067 299 I HN -0.079 nan 8.210 nan 0.000 0.413 300 E N 1.356 121.417 120.200 -0.232 0.000 2.160 300 E HA -0.223 3.160 4.350 -1.612 0.000 0.195 300 E C 2.119 178.692 176.600 -0.045 0.000 0.991 300 E CA 1.373 57.736 56.400 -0.062 0.000 0.810 300 E CB 0.039 29.831 29.700 0.152 0.000 0.742 300 E HN 0.470 nan 8.360 nan 0.000 0.466 301 A N 0.459 123.255 122.820 -0.040 0.000 2.216 301 A HA -0.042 3.311 4.320 -1.612 0.000 0.214 301 A C 2.055 179.626 177.584 -0.021 0.000 1.160 301 A CA 0.325 52.346 52.037 -0.025 0.000 0.725 301 A CB -0.368 18.622 19.000 -0.017 0.000 0.784 301 A HN 0.215 nan 8.150 nan 0.000 0.472 302 L N -0.388 120.825 121.223 -0.016 0.000 2.552 302 L HA -0.027 3.346 4.340 -1.612 0.000 0.227 302 L C 0.860 177.773 176.870 0.071 0.000 1.146 302 L CA -0.234 54.637 54.840 0.052 0.000 0.858 302 L CB -0.731 41.405 42.059 0.128 0.000 0.969 302 L HN 0.372 nan 8.230 nan 0.000 0.451 303 N N 1.581 120.293 118.700 0.021 0.000 2.294 303 N HA -0.121 3.651 4.740 -1.612 0.000 0.263 303 N C 0.681 176.167 175.510 -0.041 0.000 1.281 303 N CA 0.843 53.892 53.050 -0.003 0.000 0.846 303 N CB 0.539 38.982 38.487 -0.073 0.000 1.061 303 N HN 0.115 nan 8.380 nan 0.000 0.478 304 K N 2.031 122.411 120.400 -0.033 0.000 2.360 304 K HA 0.137 3.490 4.320 -1.612 0.000 0.196 304 K C -0.192 176.388 176.600 -0.033 0.000 1.049 304 K CA -0.289 55.949 56.287 -0.081 0.000 1.049 304 K CB 0.199 32.590 32.500 -0.183 0.000 0.881 304 K HN 0.544 nan 8.250 nan 0.000 0.542 305 N N 0.940 119.634 118.700 -0.010 0.000 2.725 305 N HA -0.145 3.628 4.740 -1.612 0.000 0.249 305 N C -1.287 174.367 175.510 0.239 0.000 1.103 305 N CA 0.699 53.787 53.050 0.064 0.000 0.707 305 N CB -1.113 37.365 38.487 -0.015 0.000 1.043 305 N HN -0.049 nan 8.380 nan 0.000 0.553 306 V N 0.773 120.813 119.914 0.210 0.000 2.487 306 V HA 0.369 3.522 4.120 -1.612 0.000 0.298 306 V C 0.636 176.611 176.094 -0.198 0.000 1.028 306 V CA -0.744 61.550 62.300 -0.009 0.000 0.860 306 V CB 2.185 33.931 31.823 -0.128 0.000 0.991 306 V HN 0.042 nan 8.190 nan 0.000 0.427 307 R N 3.071 123.327 120.500 -0.407 0.000 2.410 307 R HA 0.444 3.817 4.340 -1.612 0.000 0.288 307 R C 0.261 176.340 176.300 -0.368 0.000 1.051 307 R CA -0.294 55.436 56.100 -0.617 0.000 1.021 307 R CB 0.980 30.823 30.300 -0.761 0.000 1.032 307 R HN 0.657 nan 8.270 nan 0.000 0.481 308 F N 0.596 120.500 119.950 -0.075 0.000 2.367 308 F HA -0.014 3.545 4.527 -1.614 0.000 0.298 308 F C 0.904 176.657 175.800 -0.078 0.000 1.094 308 F CA 0.270 58.232 58.000 -0.063 0.000 1.409 308 F CB 0.560 39.533 39.000 -0.045 0.000 1.064 308 F HN 0.137 nan 8.300 nan 0.000 0.528 309 V N 0.908 120.898 119.914 0.127 0.000 2.275 309 V HA 0.148 3.300 4.120 -1.612 0.000 0.272 309 V C 0.178 176.337 176.094 0.108 0.000 1.028 309 V CA -0.353 62.073 62.300 0.211 0.000 0.810 309 V CB 0.880 32.974 31.823 0.452 0.000 1.043 309 V HN 0.218 nan 8.190 nan 0.000 0.453 310 E N 3.507 123.799 120.200 0.153 0.000 2.340 310 E HA 0.292 3.675 4.350 -1.612 0.000 0.198 310 E C 0.393 177.257 176.600 0.440 0.000 0.961 310 E CA -0.019 56.509 56.400 0.213 0.000 0.905 310 E CB 0.394 30.171 29.700 0.128 0.000 0.884 310 E HN 0.618 nan 8.360 nan 0.000 0.491 311 L N 1.607 123.004 121.223 0.289 0.000 3.601 311 L HA -0.253 3.119 4.340 -1.612 0.000 0.469 311 L C 0.907 177.836 176.870 0.099 0.000 1.294 311 L CA -0.283 54.646 54.840 0.148 0.000 0.829 311 L CB -1.713 40.572 42.059 0.376 0.000 1.628 311 L HN 0.260 nan 8.230 nan 0.000 0.868 312 L N -1.007 120.220 121.223 0.007 0.000 2.191 312 L HA -0.203 3.169 4.340 -1.612 0.000 0.212 312 L C 2.421 179.191 176.870 -0.167 0.000 1.103 312 L CA 1.657 56.466 54.840 -0.052 0.000 0.769 312 L CB -0.227 41.822 42.059 -0.017 0.000 0.908 312 L HN 0.532 nan 8.230 nan 0.000 0.438 313 M N -1.683 117.722 119.600 -0.325 0.000 2.337 313 M HA -0.193 3.320 4.480 -1.612 0.000 0.261 313 M C 0.924 177.021 176.300 -0.337 0.000 1.067 313 M CA 1.550 56.603 55.300 -0.412 0.000 1.074 313 M CB -0.456 31.699 32.600 -0.742 0.000 1.395 313 M HN 0.235 nan 8.290 nan 0.000 0.431 314 W N -0.448 120.765 121.300 -0.145 0.000 2.818 314 W HA 0.365 4.057 4.660 -1.614 0.000 0.403 314 W C 1.301 177.720 176.519 -0.167 0.000 0.991 314 W CA -0.655 56.639 57.345 -0.085 0.000 1.925 314 W CB -0.803 28.642 29.460 -0.025 0.000 1.166 314 W HN 0.247 nan 8.180 nan 0.000 0.605 315 R N 1.100 121.428 120.500 -0.287 0.000 2.193 315 R HA -0.139 3.233 4.340 -1.612 0.000 0.229 315 R C 1.489 177.731 176.300 -0.097 0.000 1.110 315 R CA 1.805 57.464 56.100 -0.736 0.000 0.988 315 R CB -0.085 29.934 30.300 -0.468 0.000 0.871 315 R HN 0.089 nan 8.270 nan 0.000 0.458 316 D N -1.293 119.170 120.400 0.105 0.000 2.349 316 D HA -0.099 3.573 4.640 -1.612 0.000 0.215 316 D C 0.483 176.930 176.300 0.246 0.000 1.016 316 D CA 0.208 54.331 54.000 0.205 0.000 0.870 316 D CB -0.389 40.548 40.800 0.228 0.000 0.917 316 D HN 0.108 nan 8.370 nan 0.000 0.524 317 H N 1.574 120.665 119.070 0.035 0.000 2.764 317 H HA 0.093 3.683 4.556 -1.611 0.000 0.341 317 H C -1.607 173.675 175.328 -0.077 0.000 1.072 317 H CA -1.188 54.676 56.048 -0.308 0.000 1.444 317 H CB 1.725 31.022 29.762 -0.774 0.000 1.458 317 H HN -0.206 nan 8.280 nan 0.000 0.572 318 P HA -0.118 nan 4.420 nan 0.000 0.220 318 P C 0.508 177.884 177.300 0.127 0.000 1.144 318 P CA 1.193 64.297 63.100 0.007 0.000 0.800 318 P CB 0.408 32.040 31.700 -0.113 0.000 0.772 319 E N -2.312 118.074 120.200 0.311 0.000 2.465 319 E HA 0.034 3.416 4.350 -1.612 0.000 0.195 319 E C -0.047 176.474 176.600 -0.131 0.000 1.028 319 E CA -0.623 55.786 56.400 0.015 0.000 0.899 319 E CB -0.479 29.159 29.700 -0.103 0.000 1.032 319 E HN 0.341 nan 8.360 nan 0.000 0.468 320 Y N 3.955 124.160 120.300 -0.157 0.000 2.805 320 Y HA -0.054 3.530 4.550 -1.610 0.000 0.331 320 Y C -1.299 174.350 175.900 -0.418 0.000 1.241 320 Y CA -0.935 56.969 58.100 -0.327 0.000 1.546 320 Y CB 0.845 39.115 38.460 -0.316 0.000 1.248 320 Y HN -0.024 nan 8.280 nan 0.000 0.559 321 P HA -0.009 nan 4.420 nan 0.000 0.245 321 P C 0.334 177.292 177.300 -0.570 0.000 1.203 321 P CA 1.027 63.645 63.100 -0.804 0.000 0.792 321 P CB 0.136 31.289 31.700 -0.911 0.000 0.997 322 F N -1.592 117.906 119.950 -0.754 0.000 2.641 322 F HA 0.192 3.750 4.527 -1.615 0.000 0.302 322 F C 2.260 178.065 175.800 0.008 0.000 1.098 322 F CA -0.567 57.227 58.000 -0.342 0.000 1.318 322 F CB -0.222 38.563 39.000 -0.359 0.000 1.035 322 F HN -0.077 nan 8.300 nan 0.000 0.551 323 H N 0.181 119.426 119.070 0.291 0.000 2.333 323 H HA -0.026 3.564 4.556 -1.611 0.000 0.302 323 H C 0.501 175.921 175.328 0.155 0.000 1.075 323 H CA 0.841 57.047 56.048 0.263 0.000 1.348 323 H CB -0.406 29.486 29.762 0.217 0.000 1.393 323 H HN 0.113 nan 8.280 nan 0.000 0.509 324 D N 0.824 121.354 120.400 0.216 0.000 2.378 324 D HA -0.063 3.609 4.640 -1.612 0.000 0.238 324 D C 1.576 177.954 176.300 0.131 0.000 1.180 324 D CA 0.112 54.176 54.000 0.105 0.000 0.895 324 D CB 0.972 41.765 40.800 -0.012 0.000 1.192 324 D HN 0.306 nan 8.370 nan 0.000 0.438 325 E N 0.440 120.708 120.200 0.112 0.000 2.058 325 E HA -0.181 3.202 4.350 -1.612 0.000 0.194 325 E C -0.092 176.678 176.600 0.283 0.000 0.997 325 E CA 1.307 57.819 56.400 0.187 0.000 0.801 325 E CB 0.210 30.038 29.700 0.213 0.000 0.746 325 E HN 0.627 nan 8.360 nan 0.000 0.450 326 Y N 0.000 120.319 120.300 0.032 0.000 2.660 326 Y HA 0.000 3.582 4.550 -1.614 0.000 0.201 326 Y CA 0.000 58.118 58.100 0.029 0.000 1.940 326 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758