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 3cmf_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.285 176.300 -0.024 0.000 2.045 2 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 2 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 3 L N 1.793 123.012 121.223 -0.007 0.000 2.453 3 L HA 0.424 3.474 4.340 -2.150 0.000 0.272 3 L C 0.514 177.314 176.870 -0.116 0.000 1.182 3 L CA 0.244 55.069 54.840 -0.026 0.000 0.858 3 L CB 0.984 43.110 42.059 0.111 0.000 1.120 3 L HN 0.377 nan 8.230 nan 0.000 0.474 4 S N 1.243 116.727 115.700 -0.359 0.000 2.661 4 S HA 0.631 3.811 4.470 -2.150 0.000 0.285 4 S C 0.505 174.580 174.600 -0.875 0.000 1.138 4 S CA -0.265 57.669 58.200 -0.444 0.000 0.855 4 S CB 1.703 64.798 63.200 -0.175 0.000 1.136 4 S HN 0.610 nan 8.310 nan 0.000 0.484 5 A N 0.982 123.425 122.820 -0.628 0.000 1.940 5 A HA 0.187 3.217 4.320 -2.150 0.000 0.219 5 A C 2.171 179.790 177.584 0.058 0.000 1.176 5 A CA 2.006 53.816 52.037 -0.378 0.000 0.631 5 A CB -1.484 17.559 19.000 0.072 0.000 0.814 5 A HN 1.497 nan 8.150 nan 0.000 0.446 6 A N -1.925 120.891 122.820 -0.007 0.000 2.072 6 A HA 0.350 3.380 4.320 -2.150 0.000 0.216 6 A C 1.262 178.811 177.584 -0.058 0.000 1.156 6 A CA 1.210 53.261 52.037 0.022 0.000 0.701 6 A CB -0.136 18.870 19.000 0.009 0.000 0.816 6 A HN 0.666 nan 8.150 nan 0.000 0.458 7 S N 0.434 116.063 115.700 -0.119 0.000 2.571 7 S HA 0.422 3.602 4.470 -2.150 0.000 0.238 7 S C -0.450 174.031 174.600 -0.198 0.000 1.153 7 S CA -0.607 57.486 58.200 -0.178 0.000 1.141 7 S CB 0.052 63.185 63.200 -0.111 0.000 1.133 7 S HN 0.562 nan 8.310 nan 0.000 0.464 8 H N 2.678 121.627 119.070 -0.202 0.000 2.750 8 H HA 0.405 3.666 4.556 -2.159 0.000 0.239 8 H C -0.307 174.984 175.328 -0.062 0.000 1.210 8 H CA -0.680 55.261 56.048 -0.179 0.000 0.936 8 H CB -0.187 29.396 29.762 -0.299 0.000 2.074 8 H HN 0.367 nan 8.280 nan 0.000 0.622 9 R N 1.969 122.368 120.500 -0.169 0.000 2.308 9 R HA 0.444 3.494 4.340 -2.150 0.000 0.305 9 R C 0.314 176.579 176.300 -0.059 0.000 1.053 9 R CA -0.534 55.496 56.100 -0.117 0.000 0.957 9 R CB 1.791 32.012 30.300 -0.131 0.000 1.022 9 R HN 0.379 nan 8.270 nan 0.000 0.461 10 I N 0.395 120.936 120.570 -0.048 0.000 2.525 10 I HA 0.554 3.434 4.170 -2.150 0.000 0.301 10 I C -2.313 173.783 176.117 -0.035 0.000 0.992 10 I CA -3.141 58.140 61.300 -0.032 0.000 1.162 10 I CB 1.944 39.932 38.000 -0.019 0.000 1.332 10 I HN 0.350 nan 8.210 nan 0.000 0.458 11 P HA 0.238 nan 4.420 nan 0.000 0.271 11 P C -0.979 176.321 177.300 0.001 0.000 1.216 11 P CA -0.014 63.081 63.100 -0.008 0.000 0.776 11 P CB 1.321 33.018 31.700 -0.005 0.000 0.881 12 L N 1.819 123.053 121.223 0.019 0.000 2.334 12 L HA 0.245 3.295 4.340 -2.150 0.000 0.270 12 L C 2.016 178.908 176.870 0.037 0.000 1.018 12 L CA -0.504 54.357 54.840 0.036 0.000 0.811 12 L CB 1.433 43.532 42.059 0.066 0.000 1.271 12 L HN 0.380 nan 8.230 nan 0.000 0.443 13 S N -1.072 114.653 115.700 0.042 0.000 2.474 13 S HA -0.152 3.028 4.470 -2.150 0.000 0.235 13 S C 0.952 175.583 174.600 0.052 0.000 0.997 13 S CA 1.035 59.260 58.200 0.042 0.000 0.949 13 S CB -0.386 62.841 63.200 0.045 0.000 0.766 13 S HN 0.823 nan 8.310 nan 0.000 0.517 14 D N 0.030 120.467 120.400 0.062 0.000 2.328 14 D HA 0.291 3.641 4.640 -2.150 0.000 0.221 14 D C 1.376 177.702 176.300 0.044 0.000 1.072 14 D CA 0.515 54.553 54.000 0.064 0.000 0.850 14 D CB -0.428 40.414 40.800 0.069 0.000 0.922 14 D HN 0.555 nan 8.370 nan 0.000 0.516 15 G N -0.318 108.504 108.800 0.037 0.000 2.213 15 G HA2 -0.269 2.402 3.960 -2.150 0.000 0.236 15 G HA3 -0.269 2.402 3.960 -2.150 0.000 0.236 15 G C 0.389 175.306 174.900 0.029 0.000 0.991 15 G CA -0.103 45.012 45.100 0.026 0.000 0.629 15 G HN 0.404 nan 8.290 nan 0.000 0.517 16 N N 0.599 119.325 118.700 0.044 0.000 2.418 16 N HA 0.672 4.123 4.740 -2.150 0.000 0.283 16 N C 0.398 175.946 175.510 0.063 0.000 1.267 16 N CA 0.705 53.794 53.050 0.065 0.000 0.975 16 N CB 1.281 39.828 38.487 0.101 0.000 1.167 16 N HN 0.795 nan 8.380 nan 0.000 0.581 17 S N -0.911 114.839 115.700 0.082 0.000 2.595 17 S HA 0.688 3.869 4.470 -2.150 0.000 0.281 17 S C -0.716 173.858 174.600 -0.043 0.000 1.117 17 S CA -0.879 57.333 58.200 0.019 0.000 0.873 17 S CB 1.686 64.883 63.200 -0.004 0.000 1.108 17 S HN 0.526 nan 8.310 nan 0.000 0.477 18 I N 1.181 121.626 120.570 -0.208 0.000 2.534 18 I HA 0.493 3.373 4.170 -2.150 0.000 0.288 18 I C -3.003 172.896 176.117 -0.364 0.000 1.077 18 I CA -2.759 58.179 61.300 -0.603 0.000 1.051 18 I CB 2.476 40.062 38.000 -0.690 0.000 1.234 18 I HN 0.428 nan 8.210 nan 0.000 0.425 19 P HA 0.119 nan 4.420 nan 0.000 0.263 19 P C 0.738 178.165 177.300 0.211 0.000 1.195 19 P CA 0.307 63.419 63.100 0.019 0.000 0.762 19 P CB 0.651 32.440 31.700 0.148 0.000 0.799 20 I N 3.605 124.357 120.570 0.304 0.000 2.700 20 I HA -0.086 2.795 4.170 -2.150 0.000 0.261 20 I C 0.834 177.081 176.117 0.217 0.000 1.219 20 I CA 0.908 62.341 61.300 0.221 0.000 1.463 20 I CB 0.112 38.225 38.000 0.188 0.000 1.092 20 I HN 0.303 nan 8.210 nan 0.000 0.452 21 I N -0.198 120.551 120.570 0.299 0.000 2.608 21 I HA 0.622 3.502 4.170 -2.150 0.000 0.295 21 I C -0.196 176.081 176.117 0.268 0.000 1.049 21 I CA -0.493 60.919 61.300 0.187 0.000 1.063 21 I CB 1.704 39.731 38.000 0.045 0.000 1.248 21 I HN -0.083 nan 8.210 nan 0.000 0.424 22 G N 5.985 114.860 108.800 0.125 0.000 2.672 22 G HA2 0.540 3.211 3.960 -2.150 0.000 0.292 22 G HA3 0.540 3.211 3.960 -2.150 0.000 0.292 22 G C -2.222 172.800 174.900 0.204 0.000 1.375 22 G CA -0.749 44.352 45.100 0.002 0.000 0.890 22 G HN 0.570 nan 8.290 nan 0.000 0.476 23 L N 1.479 122.797 121.223 0.159 0.000 2.264 23 L HA 0.726 3.776 4.340 -2.150 0.000 0.289 23 L C 0.810 177.739 176.870 0.097 0.000 1.044 23 L CA -0.200 54.667 54.840 0.046 0.000 0.807 23 L CB 0.933 42.871 42.059 -0.203 0.000 1.192 23 L HN 0.673 nan 8.230 nan 0.000 0.425 24 G N 1.944 110.814 108.800 0.117 0.000 2.503 24 G HA2 0.414 3.084 3.960 -2.150 0.000 0.257 24 G HA3 0.414 3.084 3.960 -2.150 0.000 0.257 24 G C 0.394 175.402 174.900 0.180 0.000 1.214 24 G CA 0.269 45.463 45.100 0.156 0.000 0.839 24 G HN 0.785 nan 8.290 nan 0.000 0.559 25 T N -1.776 112.933 114.554 0.257 0.000 3.145 25 T HA 0.168 3.228 4.350 -2.150 0.000 0.281 25 T C -0.003 174.771 174.700 0.123 0.000 1.003 25 T CA -0.415 61.870 62.100 0.309 0.000 0.901 25 T CB -0.319 68.802 68.868 0.421 0.000 1.112 25 T HN 0.411 nan 8.240 nan 0.000 0.535 26 Y N 2.220 122.345 120.300 -0.291 0.000 2.359 26 Y HA 0.597 3.855 4.550 -2.153 0.000 0.330 26 Y C -0.172 175.450 175.900 -0.465 0.000 1.143 26 Y CA -0.731 56.948 58.100 -0.701 0.000 1.318 26 Y CB 0.993 38.815 38.460 -1.064 0.000 1.234 26 Y HN 0.214 nan 8.280 nan 0.000 0.522 27 S N 4.778 119.596 115.700 -1.470 0.000 2.562 27 S HA 0.155 3.336 4.470 -2.150 0.000 0.274 27 S C -1.456 172.568 174.600 -0.960 0.000 1.160 27 S CA -0.927 56.618 58.200 -1.091 0.000 0.933 27 S CB 0.740 63.540 63.200 -0.667 0.000 1.100 27 S HN 0.822 nan 8.310 nan 0.000 0.468 28 E N 4.527 124.339 120.200 -0.646 0.000 2.757 28 E HA 0.010 3.070 4.350 -2.150 0.000 0.238 28 E C -1.664 174.839 176.600 -0.162 0.000 1.057 28 E CA -1.137 55.098 56.400 -0.275 0.000 0.952 28 E CB 0.519 30.171 29.700 -0.080 0.000 0.934 28 E HN 0.280 nan 8.360 nan 0.000 0.518 29 P HA -0.293 nan 4.420 nan 0.000 0.217 29 P C 0.766 178.062 177.300 -0.007 0.000 1.162 29 P CA 2.148 65.231 63.100 -0.029 0.000 0.901 29 P CB 0.065 31.775 31.700 0.017 0.000 0.793 30 K N -0.600 119.802 120.400 0.004 0.000 2.283 30 K HA -0.008 3.022 4.320 -2.150 0.000 0.202 30 K C 1.376 177.980 176.600 0.006 0.000 1.048 30 K CA 1.787 58.081 56.287 0.012 0.000 0.948 30 K CB -0.599 31.914 32.500 0.022 0.000 0.742 30 K HN 0.170 nan 8.250 nan 0.000 0.458 31 S N 0.075 115.771 115.700 -0.006 0.000 2.601 31 S HA 0.152 3.332 4.470 -2.150 0.000 0.244 31 S C -0.361 174.234 174.600 -0.009 0.000 1.001 31 S CA -0.813 57.383 58.200 -0.006 0.000 0.984 31 S CB 0.395 63.591 63.200 -0.007 0.000 0.842 31 S HN 0.106 nan 8.310 nan 0.000 0.474 32 T N 4.240 118.792 114.554 -0.003 0.000 2.840 32 T HA 0.541 3.601 4.350 -2.150 0.000 0.287 32 T C -2.891 171.830 174.700 0.036 0.000 0.991 32 T CA -1.129 60.987 62.100 0.028 0.000 0.964 32 T CB 1.527 70.414 68.868 0.032 0.000 0.954 32 T HN 0.103 nan 8.240 nan 0.000 0.438 33 P HA 0.186 nan 4.420 nan 0.000 0.269 33 P C -0.193 177.111 177.300 0.008 0.000 1.209 33 P CA -0.575 62.536 63.100 0.018 0.000 0.776 33 P CB 0.528 32.234 31.700 0.011 0.000 0.876 34 K N 1.653 122.056 120.400 0.005 0.000 2.382 34 K HA 0.283 3.313 4.320 -2.150 0.000 0.275 34 K C 1.510 178.091 176.600 -0.031 0.000 1.009 34 K CA 0.814 57.103 56.287 0.003 0.000 0.970 34 K CB -0.260 32.252 32.500 0.020 0.000 0.934 34 K HN 0.839 nan 8.250 nan 0.000 0.479 35 G N 1.149 109.913 108.800 -0.060 0.000 2.225 35 G HA2 -0.378 2.292 3.960 -2.150 0.000 0.254 35 G HA3 -0.378 2.292 3.960 -2.150 0.000 0.254 35 G C 1.110 175.900 174.900 -0.182 0.000 0.988 35 G CA 0.769 45.808 45.100 -0.102 0.000 0.625 35 G HN 0.650 nan 8.290 nan 0.000 0.527 36 A N -0.288 122.409 122.820 -0.205 0.000 1.902 36 A HA 0.066 3.096 4.320 -2.150 0.000 0.217 36 A C 2.732 179.828 177.584 -0.813 0.000 1.181 36 A CA 2.627 54.452 52.037 -0.353 0.000 0.623 36 A CB -1.155 17.746 19.000 -0.165 0.000 0.818 36 A HN 1.549 nan 8.150 nan 0.000 0.443 37 C N -0.774 118.049 119.300 -0.794 0.000 2.453 37 C HA 0.151 3.321 4.460 -2.150 0.000 0.277 37 C C 3.147 177.838 174.990 -0.498 0.000 1.262 37 C CA 1.153 59.627 59.018 -0.907 0.000 1.718 37 C CB -1.333 26.222 27.740 -0.308 0.000 2.031 37 C HN 0.681 nan 8.230 nan 0.000 0.480 38 A N 0.052 122.678 122.820 -0.324 0.000 1.865 38 A HA -0.168 2.862 4.320 -2.150 0.000 0.217 38 A C 2.321 179.780 177.584 -0.209 0.000 1.191 38 A CA 2.802 54.709 52.037 -0.217 0.000 0.623 38 A CB -1.521 17.384 19.000 -0.157 0.000 0.826 38 A HN 0.626 nan 8.150 nan 0.000 0.444 39 T N 0.094 114.511 114.554 -0.228 0.000 2.720 39 T HA -0.128 2.932 4.350 -2.150 0.000 0.268 39 T C 2.274 176.855 174.700 -0.198 0.000 1.037 39 T CA 1.767 63.758 62.100 -0.182 0.000 1.144 39 T CB -0.353 68.416 68.868 -0.165 0.000 0.864 39 T HN 0.498 nan 8.240 nan 0.000 0.444 40 S N 0.784 116.299 115.700 -0.308 0.000 2.356 40 S HA -0.088 3.093 4.470 -2.150 0.000 0.223 40 S C 2.341 176.826 174.600 -0.191 0.000 1.032 40 S CA 0.923 58.968 58.200 -0.258 0.000 1.005 40 S CB -0.528 62.434 63.200 -0.395 0.000 0.867 40 S HN 0.290 nan 8.310 nan 0.000 0.449 41 V N 2.059 121.861 119.914 -0.186 0.000 2.332 41 V HA -0.218 2.612 4.120 -2.150 0.000 0.248 41 V C 2.290 178.325 176.094 -0.098 0.000 1.055 41 V CA 1.667 63.896 62.300 -0.118 0.000 1.038 41 V CB -0.589 31.187 31.823 -0.078 0.000 0.651 41 V HN 0.427 nan 8.190 nan 0.000 0.450 42 K N -0.324 120.017 120.400 -0.098 0.000 2.026 42 K HA -0.131 2.899 4.320 -2.150 0.000 0.208 42 K C 2.094 178.658 176.600 -0.060 0.000 1.048 42 K CA 1.438 57.684 56.287 -0.068 0.000 0.929 42 K CB -0.418 32.042 32.500 -0.067 0.000 0.713 42 K HN 0.330 nan 8.250 nan 0.000 0.439 43 V N 1.387 121.255 119.914 -0.076 0.000 2.343 43 V HA -0.261 2.570 4.120 -2.150 0.000 0.247 43 V C 2.342 178.403 176.094 -0.055 0.000 1.051 43 V CA 1.997 64.265 62.300 -0.054 0.000 1.036 43 V CB -0.656 31.136 31.823 -0.052 0.000 0.654 43 V HN 0.366 nan 8.190 nan 0.000 0.451 44 A N -0.011 122.730 122.820 -0.132 0.000 1.883 44 A HA -0.203 2.827 4.320 -2.150 0.000 0.217 44 A C 2.185 179.773 177.584 0.006 0.000 1.186 44 A CA 2.066 53.969 52.037 -0.223 0.000 0.624 44 A CB -0.557 18.093 19.000 -0.583 0.000 0.822 44 A HN 0.502 nan 8.150 nan 0.000 0.444 45 I N -0.139 120.427 120.570 -0.006 0.000 2.226 45 I HA -0.235 2.646 4.170 -2.150 0.000 0.245 45 I C 1.791 177.914 176.117 0.010 0.000 1.100 45 I CA 1.475 62.796 61.300 0.034 0.000 1.374 45 I CB -0.462 37.554 38.000 0.027 0.000 1.057 45 I HN 0.272 nan 8.210 nan 0.000 0.413 46 D N 0.346 120.744 120.400 -0.003 0.000 2.144 46 D HA -0.140 3.210 4.640 -2.150 0.000 0.199 46 D C 2.176 178.470 176.300 -0.011 0.000 0.984 46 D CA 1.491 55.490 54.000 -0.002 0.000 0.834 46 D CB -0.323 40.476 40.800 -0.001 0.000 0.955 46 D HN 0.286 nan 8.370 nan 0.000 0.465 47 T N -1.070 113.472 114.554 -0.021 0.000 2.867 47 T HA 0.112 3.172 4.350 -2.150 0.000 0.268 47 T C 1.600 176.114 174.700 -0.309 0.000 1.057 47 T CA 1.525 63.586 62.100 -0.066 0.000 1.136 47 T CB 0.193 69.074 68.868 0.021 0.000 0.874 47 T HN 0.386 nan 8.240 nan 0.000 0.466 48 G N -0.809 107.764 108.800 -0.378 0.000 2.613 48 G HA2 -0.092 2.578 3.960 -2.150 0.000 0.199 48 G HA3 -0.092 2.578 3.960 -2.150 0.000 0.199 48 G C -0.150 174.495 174.900 -0.424 0.000 0.991 48 G CA -0.804 43.995 45.100 -0.501 0.000 0.756 48 G HN 0.402 nan 8.290 nan 0.000 0.515 49 Y N 1.158 121.162 120.300 -0.494 0.000 2.597 49 Y HA 0.519 3.768 4.550 -2.168 0.000 0.336 49 Y C 1.675 177.637 175.900 0.103 0.000 1.216 49 Y CA 0.320 58.387 58.100 -0.056 0.000 1.463 49 Y CB 0.649 39.107 38.460 -0.004 0.000 1.303 49 Y HN -0.030 nan 8.280 nan 0.000 0.576 50 R N 1.112 121.853 120.500 0.402 0.000 2.566 50 R HA 0.090 3.140 4.340 -2.150 0.000 0.388 50 R C -0.938 175.606 176.300 0.406 0.000 0.989 50 R CA -0.151 56.133 56.100 0.306 0.000 1.164 50 R CB 0.038 30.455 30.300 0.195 0.000 1.459 50 R HN 0.804 nan 8.270 nan 0.000 0.553 51 H N 0.241 119.521 119.070 0.351 0.000 2.689 51 H HA 0.449 3.917 4.556 -1.813 0.000 0.346 51 H C -1.032 174.513 175.328 0.362 0.000 1.037 51 H CA -0.688 55.584 56.048 0.373 0.000 1.234 51 H CB 1.366 31.287 29.762 0.264 0.000 1.572 51 H HN -0.176 nan 8.280 nan 0.000 0.524 52 I N 4.335 125.314 120.570 0.681 0.000 2.466 52 I HA 0.123 3.003 4.170 -2.150 0.000 0.289 52 I C -0.582 175.797 176.117 0.437 0.000 1.026 52 I CA -0.514 61.058 61.300 0.453 0.000 1.078 52 I CB 1.508 39.777 38.000 0.448 0.000 1.249 52 I HN 0.740 nan 8.210 nan 0.000 0.429 53 D N 4.097 124.658 120.400 0.267 0.000 2.303 53 D HA 0.702 4.052 4.640 -2.150 0.000 0.236 53 D C -0.027 176.423 176.300 0.250 0.000 1.068 53 D CA -0.106 54.010 54.000 0.193 0.000 0.830 53 D CB 1.643 42.560 40.800 0.196 0.000 1.109 53 D HN 0.777 nan 8.370 nan 0.000 0.496 54 G N 1.417 110.288 108.800 0.117 0.000 2.921 54 G HA2 0.825 3.496 3.960 -2.150 0.000 0.291 54 G HA3 0.825 3.496 3.960 -2.150 0.000 0.291 54 G C -1.591 173.228 174.900 -0.135 0.000 1.370 54 G CA -0.551 44.699 45.100 0.248 0.000 0.847 54 G HN 0.759 nan 8.290 nan 0.000 0.532 55 A N -1.783 120.781 122.820 -0.427 0.000 2.577 55 A HA 0.541 3.571 4.320 -2.150 0.000 0.297 55 A C -0.131 177.297 177.584 -0.259 0.000 1.060 55 A CA -0.376 51.345 52.037 -0.526 0.000 0.697 55 A CB 0.688 18.991 19.000 -1.161 0.000 1.281 55 A HN 1.346 nan 8.150 nan 0.000 0.402 56 Y N 2.772 123.013 120.300 -0.098 0.000 2.151 56 Y HA -0.243 3.015 4.550 -2.153 0.000 0.284 56 Y C 1.974 177.856 175.900 -0.029 0.000 1.166 56 Y CA 2.847 60.941 58.100 -0.009 0.000 1.163 56 Y CB -0.172 38.314 38.460 0.043 0.000 0.974 56 Y HN 0.700 nan 8.280 nan 0.000 0.511 57 I N -2.927 117.554 120.570 -0.150 0.000 3.083 57 I HA -0.230 2.650 4.170 -2.150 0.000 0.273 57 I C 1.131 177.252 176.117 0.006 0.000 1.297 57 I CA 1.052 62.222 61.300 -0.216 0.000 1.452 57 I CB -0.792 36.964 38.000 -0.407 0.000 1.078 57 I HN 0.043 nan 8.210 nan 0.000 0.484 58 Y N 1.792 122.047 120.300 -0.075 0.000 2.561 58 Y HA 0.041 3.298 4.550 -2.154 0.000 0.291 58 Y C 1.491 177.377 175.900 -0.023 0.000 1.141 58 Y CA -0.129 58.001 58.100 0.050 0.000 1.303 58 Y CB -0.896 37.643 38.460 0.131 0.000 1.015 58 Y HN 0.481 nan 8.280 nan 0.000 0.547 59 Q N -0.324 119.480 119.800 0.006 0.000 2.460 59 Q HA -0.274 2.776 4.340 -2.150 0.000 0.248 59 Q C -0.032 176.000 176.000 0.053 0.000 0.847 59 Q CA 0.950 56.720 55.803 -0.054 0.000 1.214 59 Q CB -1.903 26.831 28.738 -0.007 0.000 1.523 59 Q HN 0.659 nan 8.270 nan 0.000 0.602 60 N N -1.395 117.311 118.700 0.010 0.000 2.184 60 N HA 0.107 3.557 4.740 -2.150 0.000 0.234 60 N C 0.643 176.004 175.510 -0.248 0.000 1.282 60 N CA 0.194 53.126 53.050 -0.197 0.000 0.877 60 N CB 0.233 38.685 38.487 -0.059 0.000 1.184 60 N HN 0.242 nan 8.380 nan 0.000 0.510 61 E N 0.842 121.012 120.200 -0.050 0.000 2.209 61 E HA -0.256 2.805 4.350 -2.150 0.000 0.196 61 E C 1.385 177.948 176.600 -0.061 0.000 0.993 61 E CA 1.360 57.763 56.400 0.004 0.000 0.819 61 E CB -0.085 29.698 29.700 0.138 0.000 0.745 61 E HN 0.633 nan 8.360 nan 0.000 0.477 62 H N -0.681 118.389 119.070 -0.001 0.000 2.462 62 H HA 0.009 3.276 4.556 -2.148 0.000 0.292 62 H C 1.423 176.725 175.328 -0.043 0.000 1.049 62 H CA 1.075 57.111 56.048 -0.019 0.000 1.334 62 H CB -0.134 29.627 29.762 -0.003 0.000 1.404 62 H HN 0.285 nan 8.280 nan 0.000 0.544 63 E N 0.864 120.742 120.200 -0.535 0.000 2.107 63 E HA -0.042 3.019 4.350 -2.150 0.000 0.191 63 E C 2.509 178.993 176.600 -0.193 0.000 0.982 63 E CA 0.824 57.037 56.400 -0.313 0.000 0.809 63 E CB 0.294 29.778 29.700 -0.359 0.000 0.756 63 E HN 0.225 nan 8.360 nan 0.000 0.459 64 V N 0.911 120.716 119.914 -0.181 0.000 2.295 64 V HA -0.214 2.616 4.120 -2.150 0.000 0.246 64 V C 2.369 178.355 176.094 -0.179 0.000 1.049 64 V CA 2.077 64.292 62.300 -0.142 0.000 1.024 64 V CB -0.943 30.805 31.823 -0.125 0.000 0.648 64 V HN 0.391 nan 8.190 nan 0.000 0.447 65 G N -0.915 107.768 108.800 -0.195 0.000 2.422 65 G HA2 -0.275 2.396 3.960 -2.150 0.000 0.218 65 G HA3 -0.275 2.396 3.960 -2.150 0.000 0.218 65 G C 1.526 176.359 174.900 -0.112 0.000 1.146 65 G CA 0.876 45.870 45.100 -0.177 0.000 0.769 65 G HN 0.564 nan 8.290 nan 0.000 0.547 66 E N 0.599 120.749 120.200 -0.084 0.000 2.058 66 E HA -0.146 2.914 4.350 -2.150 0.000 0.194 66 E C 2.760 179.320 176.600 -0.068 0.000 0.997 66 E CA 1.220 57.584 56.400 -0.059 0.000 0.801 66 E CB -0.257 29.416 29.700 -0.046 0.000 0.746 66 E HN 0.330 nan 8.360 nan 0.000 0.450 67 A N 1.068 123.838 122.820 -0.083 0.000 1.873 67 A HA -0.134 2.896 4.320 -2.150 0.000 0.215 67 A C 2.215 179.762 177.584 -0.060 0.000 1.186 67 A CA 1.287 53.280 52.037 -0.075 0.000 0.616 67 A CB -0.592 18.355 19.000 -0.088 0.000 0.823 67 A HN 0.333 nan 8.150 nan 0.000 0.442 68 I N -0.867 119.661 120.570 -0.070 0.000 2.179 68 I HA -0.275 2.605 4.170 -2.150 0.000 0.242 68 I C 2.778 178.863 176.117 -0.053 0.000 1.088 68 I CA 1.438 62.704 61.300 -0.057 0.000 1.357 68 I CB -0.357 37.592 38.000 -0.086 0.000 1.051 68 I HN 0.296 nan 8.210 nan 0.000 0.409 69 R N 0.363 120.824 120.500 -0.066 0.000 2.096 69 R HA -0.212 2.839 4.340 -2.150 0.000 0.235 69 R C 2.210 178.488 176.300 -0.037 0.000 1.127 69 R CA 1.457 57.525 56.100 -0.053 0.000 0.968 69 R CB -0.315 29.951 30.300 -0.057 0.000 0.861 69 R HN 0.455 nan 8.270 nan 0.000 0.440 70 E N 0.836 121.014 120.200 -0.037 0.000 2.072 70 E HA -0.169 2.891 4.350 -2.150 0.000 0.191 70 E C 1.495 178.082 176.600 -0.022 0.000 0.985 70 E CA 0.948 57.331 56.400 -0.029 0.000 0.801 70 E CB 0.272 29.953 29.700 -0.032 0.000 0.750 70 E HN 0.023 nan 8.360 nan 0.000 0.452 71 K N 0.480 120.868 120.400 -0.021 0.000 2.148 71 K HA -0.079 2.951 4.320 -2.150 0.000 0.204 71 K C 2.119 178.716 176.600 -0.006 0.000 1.050 71 K CA 0.804 57.084 56.287 -0.011 0.000 0.942 71 K CB -0.210 32.287 32.500 -0.005 0.000 0.724 71 K HN 0.334 nan 8.250 nan 0.000 0.446 72 I N 0.659 121.222 120.570 -0.010 0.000 2.286 72 I HA -0.204 2.676 4.170 -2.150 0.000 0.245 72 I C 2.369 178.483 176.117 -0.006 0.000 1.104 72 I CA 0.901 62.197 61.300 -0.006 0.000 1.397 72 I CB -0.365 37.627 38.000 -0.013 0.000 1.072 72 I HN 0.003 nan 8.210 nan 0.000 0.417 73 A N 1.459 124.272 122.820 -0.012 0.000 1.908 73 A HA -0.251 2.779 4.320 -2.150 0.000 0.218 73 A C 2.140 179.720 177.584 -0.007 0.000 1.181 73 A CA 2.100 54.131 52.037 -0.010 0.000 0.627 73 A CB -0.760 18.231 19.000 -0.014 0.000 0.818 73 A HN 0.669 nan 8.150 nan 0.000 0.445 74 E N -1.695 118.502 120.200 -0.006 0.000 2.482 74 E HA 0.302 3.363 4.350 -2.150 0.000 0.196 74 E C 1.061 177.661 176.600 0.000 0.000 1.047 74 E CA 0.556 56.954 56.400 -0.004 0.000 0.869 74 E CB -0.381 29.316 29.700 -0.005 0.000 0.836 74 E HN 0.876 nan 8.360 nan 0.000 0.520 75 G N 1.933 110.734 108.800 0.002 0.000 2.141 75 G HA2 -0.364 2.306 3.960 -2.150 0.000 0.242 75 G HA3 -0.364 2.306 3.960 -2.150 0.000 0.242 75 G C 0.900 175.805 174.900 0.009 0.000 0.982 75 G CA 0.466 45.569 45.100 0.006 0.000 0.662 75 G HN 0.292 nan 8.290 nan 0.000 0.527 76 K N 0.251 120.656 120.400 0.008 0.000 2.097 76 K HA 0.287 3.318 4.320 -2.150 0.000 0.205 76 K C 1.228 177.839 176.600 0.019 0.000 1.050 76 K CA 2.081 58.376 56.287 0.012 0.000 0.938 76 K CB 0.002 32.508 32.500 0.010 0.000 0.718 76 K HN 1.358 nan 8.250 nan 0.000 0.442 77 V N -2.647 117.278 119.914 0.019 0.000 3.188 77 V HA 0.556 3.386 4.120 -2.150 0.000 0.305 77 V C -1.017 175.091 176.094 0.024 0.000 1.232 77 V CA -1.376 60.940 62.300 0.027 0.000 1.043 77 V CB 1.880 33.726 31.823 0.038 0.000 1.068 77 V HN -0.006 nan 8.190 nan 0.000 0.439 78 R N 0.311 120.829 120.500 0.030 0.000 2.573 78 R HA 0.565 3.616 4.340 -2.150 0.000 0.272 78 R C 1.039 177.363 176.300 0.039 0.000 1.009 78 R CA -0.838 55.281 56.100 0.030 0.000 1.059 78 R CB 1.116 31.436 30.300 0.033 0.000 1.112 78 R HN 0.854 nan 8.270 nan 0.000 0.517 79 R N 2.000 122.522 120.500 0.037 0.000 2.103 79 R HA -0.215 2.835 4.340 -2.150 0.000 0.242 79 R C 1.529 177.878 176.300 0.081 0.000 1.142 79 R CA 2.405 58.526 56.100 0.035 0.000 0.960 79 R CB -0.282 30.042 30.300 0.039 0.000 0.858 79 R HN 0.819 nan 8.270 nan 0.000 0.439 80 E N -0.853 119.411 120.200 0.107 0.000 2.338 80 E HA -0.172 2.888 4.350 -2.150 0.000 0.197 80 E C 0.534 177.199 176.600 0.108 0.000 1.007 80 E CA 1.306 57.782 56.400 0.126 0.000 0.849 80 E CB -0.122 29.633 29.700 0.091 0.000 0.774 80 E HN 0.399 nan 8.360 nan 0.000 0.506 81 D N 0.579 121.031 120.400 0.087 0.000 2.323 81 D HA 0.060 3.410 4.640 -2.150 0.000 0.209 81 D C 0.544 176.915 176.300 0.119 0.000 0.973 81 D CA 0.352 54.403 54.000 0.084 0.000 0.874 81 D CB 0.429 41.265 40.800 0.061 0.000 0.930 81 D HN 0.198 nan 8.370 nan 0.000 0.521 82 I N 0.888 121.532 120.570 0.123 0.000 2.385 82 I HA 0.205 3.085 4.170 -2.150 0.000 0.294 82 I C -0.381 175.862 176.117 0.210 0.000 0.988 82 I CA -0.710 60.687 61.300 0.161 0.000 1.265 82 I CB 1.036 39.098 38.000 0.103 0.000 1.388 82 I HN -0.222 nan 8.210 nan 0.000 0.480 83 F N 8.026 128.045 119.950 0.115 0.000 2.403 83 F HA 0.373 4.758 4.527 -0.236 0.000 0.355 83 F C -1.083 174.805 175.800 0.146 0.000 1.119 83 F CA -0.734 57.309 58.000 0.072 0.000 1.007 83 F CB 0.835 39.809 39.000 -0.042 0.000 1.194 83 F HN 0.336 nan 8.300 nan 0.000 0.443 84 Y N 6.600 126.787 120.300 -0.189 0.000 2.352 84 Y HA 0.527 3.792 4.550 -2.142 0.000 0.339 84 Y C -1.060 174.765 175.900 -0.124 0.000 0.992 84 Y CA -1.396 56.684 58.100 -0.033 0.000 1.100 84 Y CB 1.145 39.567 38.460 -0.063 0.000 1.192 84 Y HN 0.763 nan 8.280 nan 0.000 0.458 85 C N 6.315 125.125 119.300 -0.816 0.000 2.298 85 C HA 0.929 4.099 4.460 -2.150 0.000 0.323 85 C C 0.402 174.923 174.990 -0.783 0.000 1.284 85 C CA 0.085 58.786 59.018 -0.528 0.000 1.577 85 C CB -0.857 26.885 27.740 0.004 0.000 2.249 85 C HN 1.096 nan 8.230 nan 0.000 0.497 86 G N 4.467 113.102 108.800 -0.276 0.000 2.537 86 G HA2 0.718 3.388 3.960 -2.150 0.000 0.323 86 G HA3 0.718 3.388 3.960 -2.150 0.000 0.323 86 G C -1.585 173.386 174.900 0.119 0.000 1.207 86 G CA -0.557 44.589 45.100 0.077 0.000 0.976 86 G HN 0.824 nan 8.290 nan 0.000 0.487 87 K N -0.270 120.160 120.400 0.050 0.000 2.426 87 K HA 0.420 3.450 4.320 -2.150 0.000 0.251 87 K C -1.602 174.886 176.600 -0.187 0.000 0.941 87 K CA -0.908 55.270 56.287 -0.183 0.000 0.808 87 K CB 2.925 35.380 32.500 -0.074 0.000 1.265 87 K HN 0.283 nan 8.250 nan 0.000 0.432 88 L N 3.391 124.381 121.223 -0.388 0.000 2.268 88 L HA 0.268 3.319 4.340 -2.150 0.000 0.289 88 L C -0.373 176.583 176.870 0.143 0.000 1.064 88 L CA -0.188 54.577 54.840 -0.125 0.000 0.824 88 L CB 0.239 42.146 42.059 -0.252 0.000 1.202 88 L HN 0.642 nan 8.230 nan 0.000 0.433 89 W N 4.934 126.216 121.300 -0.030 0.000 2.079 89 W HA 0.166 3.534 4.660 -2.154 0.000 0.354 89 W C 0.994 177.336 176.519 -0.296 0.000 1.302 89 W CA -0.160 57.119 57.345 -0.110 0.000 1.281 89 W CB 1.149 30.553 29.460 -0.093 0.000 1.165 89 W HN 0.792 nan 8.180 nan 0.000 0.603 90 A N 1.537 123.173 122.820 -1.974 0.000 1.948 90 A HA -0.275 2.756 4.320 -2.150 0.000 0.220 90 A C 1.790 178.548 177.584 -1.377 0.000 1.177 90 A CA 2.540 53.253 52.037 -2.208 0.000 0.636 90 A CB -1.401 15.836 19.000 -2.939 0.000 0.815 90 A HN 0.712 nan 8.150 nan 0.000 0.449 91 T N -3.012 111.029 114.554 -0.855 0.000 3.215 91 T HA 0.091 3.151 4.350 -2.150 0.000 0.254 91 T C 0.598 175.199 174.700 -0.164 0.000 1.149 91 T CA 0.713 62.653 62.100 -0.267 0.000 1.042 91 T CB -0.477 68.430 68.868 0.065 0.000 0.966 91 T HN 0.550 nan 8.240 nan 0.000 0.534 92 N N 0.343 118.926 118.700 -0.195 0.000 2.365 92 N HA 0.138 3.588 4.740 -2.150 0.000 0.257 92 N C 0.161 175.717 175.510 0.077 0.000 1.287 92 N CA -0.194 52.845 53.050 -0.018 0.000 0.882 92 N CB 0.373 38.904 38.487 0.072 0.000 1.250 92 N HN 0.571 nan 8.380 nan 0.000 0.507 93 H N -0.169 118.801 119.070 -0.165 0.000 2.548 93 H HA 0.115 3.381 4.556 -2.150 0.000 0.268 93 H C 0.607 175.878 175.328 -0.096 0.000 0.975 93 H CA -0.094 55.875 56.048 -0.131 0.000 1.195 93 H CB 0.837 30.499 29.762 -0.166 0.000 1.397 93 H HN -0.071 nan 8.280 nan 0.000 0.572 94 V N 3.272 123.177 119.914 -0.014 0.000 2.557 94 V HA -0.096 2.735 4.120 -2.150 0.000 0.301 94 V C -1.219 174.885 176.094 0.016 0.000 1.026 94 V CA -0.524 61.764 62.300 -0.020 0.000 1.137 94 V CB 1.128 32.919 31.823 -0.053 0.000 0.917 94 V HN 0.191 nan 8.190 nan 0.000 0.484 95 P HA -0.220 nan 4.420 nan 0.000 0.219 95 P C 1.344 178.653 177.300 0.015 0.000 1.161 95 P CA 1.391 64.504 63.100 0.023 0.000 0.909 95 P CB 0.224 31.942 31.700 0.030 0.000 0.793 96 E N -1.750 118.459 120.200 0.015 0.000 2.333 96 E HA -0.100 2.960 4.350 -2.150 0.000 0.198 96 E C 1.851 178.455 176.600 0.007 0.000 1.007 96 E CA 1.077 57.483 56.400 0.010 0.000 0.845 96 E CB -0.758 28.949 29.700 0.012 0.000 0.766 96 E HN 0.359 nan 8.360 nan 0.000 0.507 97 M N -0.737 118.869 119.600 0.010 0.000 2.510 97 M HA 0.002 3.192 4.480 -2.150 0.000 0.256 97 M C 1.703 178.018 176.300 0.024 0.000 1.132 97 M CA 0.185 55.491 55.300 0.011 0.000 1.105 97 M CB 0.365 32.969 32.600 0.007 0.000 1.375 97 M HN -0.008 nan 8.290 nan 0.000 0.477 98 V N 0.921 120.854 119.914 0.032 0.000 2.219 98 V HA -0.330 2.500 4.120 -2.150 0.000 0.248 98 V C 2.411 178.536 176.094 0.052 0.000 1.053 98 V CA 2.324 64.659 62.300 0.059 0.000 1.009 98 V CB -0.781 31.064 31.823 0.037 0.000 0.636 98 V HN 0.498 nan 8.190 nan 0.000 0.445 99 R N 0.487 120.991 120.500 0.007 0.000 2.083 99 R HA -0.157 2.894 4.340 -2.150 0.000 0.237 99 R C -0.079 176.197 176.300 -0.041 0.000 1.137 99 R CA 2.069 58.152 56.100 -0.027 0.000 0.951 99 R CB -1.336 28.943 30.300 -0.036 0.000 0.851 99 R HN 0.431 nan 8.270 nan 0.000 0.434 100 P HA -0.056 nan 4.420 nan 0.000 0.220 100 P C 0.694 177.961 177.300 -0.056 0.000 1.148 100 P CA 1.474 64.549 63.100 -0.042 0.000 0.803 100 P CB 0.068 31.751 31.700 -0.028 0.000 0.782 101 T N -0.375 114.165 114.554 -0.022 0.000 2.812 101 T HA -0.087 2.973 4.350 -2.150 0.000 0.264 101 T C 1.610 176.289 174.700 -0.035 0.000 1.042 101 T CA 0.752 62.843 62.100 -0.014 0.000 1.140 101 T CB -0.781 68.134 68.868 0.079 0.000 0.870 101 T HN 0.004 nan 8.240 nan 0.000 0.445 102 L N 1.749 122.931 121.223 -0.069 0.000 2.027 102 L HA 0.001 3.051 4.340 -2.150 0.000 0.206 102 L C 2.219 178.945 176.870 -0.240 0.000 1.074 102 L CA 1.804 56.446 54.840 -0.330 0.000 0.745 102 L CB -0.794 40.975 42.059 -0.484 0.000 0.898 102 L HN 0.234 nan 8.230 nan 0.000 0.433 103 E N -0.513 119.591 120.200 -0.160 0.000 2.118 103 E HA -0.285 2.776 4.350 -2.150 0.000 0.195 103 E C 2.259 178.785 176.600 -0.122 0.000 0.992 103 E CA 1.197 57.522 56.400 -0.125 0.000 0.804 103 E CB -0.334 29.311 29.700 -0.090 0.000 0.741 103 E HN 0.451 nan 8.360 nan 0.000 0.458 104 R N 0.787 121.202 120.500 -0.142 0.000 2.073 104 R HA -0.136 2.914 4.340 -2.150 0.000 0.234 104 R C 2.083 178.286 176.300 -0.162 0.000 1.134 104 R CA 1.801 57.797 56.100 -0.175 0.000 0.952 104 R CB -0.421 29.709 30.300 -0.283 0.000 0.850 104 R HN 0.080 nan 8.270 nan 0.000 0.433 105 T N 1.823 116.284 114.554 -0.154 0.000 2.788 105 T HA -0.067 2.993 4.350 -2.150 0.000 0.268 105 T C 1.851 176.514 174.700 -0.062 0.000 1.044 105 T CA 1.283 63.350 62.100 -0.055 0.000 1.139 105 T CB -0.090 68.785 68.868 0.011 0.000 0.867 105 T HN 0.195 nan 8.240 nan 0.000 0.454 106 L N 0.257 121.416 121.223 -0.107 0.000 2.083 106 L HA -0.087 2.963 4.340 -2.150 0.000 0.209 106 L C 2.801 179.622 176.870 -0.081 0.000 1.083 106 L CA 1.425 56.202 54.840 -0.105 0.000 0.752 106 L CB -0.415 41.579 42.059 -0.109 0.000 0.899 106 L HN 0.174 nan 8.230 nan 0.000 0.433 107 R N -0.926 119.533 120.500 -0.068 0.000 2.115 107 R HA -0.077 2.973 4.340 -2.150 0.000 0.226 107 R C 2.203 178.489 176.300 -0.024 0.000 1.100 107 R CA 0.758 56.829 56.100 -0.047 0.000 0.980 107 R CB -0.227 30.045 30.300 -0.047 0.000 0.875 107 R HN 0.161 nan 8.270 nan 0.000 0.445 108 V N 1.061 120.973 119.914 -0.004 0.000 2.379 108 V HA -0.168 2.662 4.120 -2.150 0.000 0.245 108 V C 2.063 178.168 176.094 0.018 0.000 1.044 108 V CA 1.535 63.869 62.300 0.056 0.000 1.036 108 V CB -0.248 31.672 31.823 0.163 0.000 0.664 108 V HN 0.255 nan 8.190 nan 0.000 0.453 109 L N -1.059 120.135 121.223 -0.049 0.000 2.240 109 L HA 0.011 3.061 4.340 -2.150 0.000 0.211 109 L C 1.082 177.887 176.870 -0.109 0.000 1.106 109 L CA 0.643 55.405 54.840 -0.129 0.000 0.793 109 L CB -0.382 41.532 42.059 -0.242 0.000 0.927 109 L HN 0.385 nan 8.230 nan 0.000 0.446 110 Q N 0.311 120.062 119.800 -0.082 0.000 2.470 110 Q HA -0.153 2.897 4.340 -2.150 0.000 0.290 110 Q C -0.930 175.015 176.000 -0.091 0.000 1.353 110 Q CA 0.294 56.055 55.803 -0.070 0.000 0.787 110 Q CB -1.602 27.105 28.738 -0.051 0.000 1.158 110 Q HN 0.412 nan 8.270 nan 0.000 0.426 111 L N -1.096 120.058 121.223 -0.117 0.000 2.350 111 L HA 0.398 3.448 4.340 -2.150 0.000 0.260 111 L C 0.838 177.642 176.870 -0.110 0.000 1.015 111 L CA -1.050 53.702 54.840 -0.147 0.000 0.821 111 L CB 1.316 43.229 42.059 -0.244 0.000 1.370 111 L HN -0.039 nan 8.230 nan 0.000 0.416 112 D N 0.022 120.380 120.400 -0.069 0.000 2.277 112 D HA -0.000 3.350 4.640 -2.150 0.000 0.208 112 D C -0.530 175.845 176.300 0.124 0.000 0.962 112 D CA 1.476 55.505 54.000 0.048 0.000 0.865 112 D CB 0.252 41.143 40.800 0.152 0.000 0.939 112 D HN 0.427 nan 8.370 nan 0.000 0.510 113 Y N -2.037 118.215 120.300 -0.080 0.000 2.713 113 Y HA 0.439 3.690 4.550 -2.165 0.000 0.335 113 Y C -1.158 174.693 175.900 -0.082 0.000 1.222 113 Y CA -1.756 56.286 58.100 -0.098 0.000 1.061 113 Y CB 0.759 39.161 38.460 -0.098 0.000 1.314 113 Y HN -0.233 nan 8.280 nan 0.000 0.453 114 V N -1.425 118.474 119.914 -0.025 0.000 2.769 114 V HA 0.547 3.377 4.120 -2.150 0.000 0.312 114 V C -0.414 175.687 176.094 0.011 0.000 1.058 114 V CA -0.424 61.839 62.300 -0.062 0.000 0.952 114 V CB 1.900 33.733 31.823 0.017 0.000 1.019 114 V HN 0.932 nan 8.190 nan 0.000 0.445 115 D N 1.441 121.718 120.400 -0.205 0.000 2.162 115 D HA 0.173 3.523 4.640 -2.150 0.000 0.203 115 D C 0.065 176.127 176.300 -0.396 0.000 0.967 115 D CA 1.271 55.037 54.000 -0.390 0.000 0.840 115 D CB 0.202 40.352 40.800 -1.083 0.000 0.972 115 D HN 0.441 nan 8.370 nan 0.000 0.482 116 L N -0.334 120.672 121.223 -0.360 0.000 2.464 116 L HA 0.432 3.483 4.340 -2.150 0.000 0.266 116 L C -2.160 174.737 176.870 0.045 0.000 0.965 116 L CA -1.097 53.678 54.840 -0.107 0.000 0.833 116 L CB 1.724 43.778 42.059 -0.008 0.000 1.296 116 L HN -0.155 nan 8.230 nan 0.000 0.405 117 Y N 5.776 126.029 120.300 -0.077 0.000 2.361 117 Y HA 0.763 4.018 4.550 -2.159 0.000 0.337 117 Y C -0.730 175.153 175.900 -0.029 0.000 0.965 117 Y CA -1.297 56.768 58.100 -0.060 0.000 1.091 117 Y CB 1.533 39.950 38.460 -0.072 0.000 1.182 117 Y HN 0.609 nan 8.280 nan 0.000 0.450 118 I N 3.653 124.070 120.570 -0.256 0.000 2.828 118 I HA 0.576 3.456 4.170 -2.150 0.000 0.302 118 I C -1.092 174.858 176.117 -0.279 0.000 1.101 118 I CA -1.236 59.953 61.300 -0.185 0.000 1.031 118 I CB 2.559 40.526 38.000 -0.054 0.000 1.231 118 I HN 0.485 nan 8.210 nan 0.000 0.427 119 I N 3.422 123.891 120.570 -0.168 0.000 2.494 119 I HA 0.025 2.906 4.170 -2.150 0.000 0.289 119 I C 1.384 177.507 176.117 0.010 0.000 1.106 119 I CA 0.379 61.611 61.300 -0.113 0.000 1.369 119 I CB 0.722 38.691 38.000 -0.053 0.000 1.410 119 I HN 0.843 nan 8.210 nan 0.000 0.523 120 E N 5.440 125.675 120.200 0.058 0.000 2.097 120 E HA -0.165 2.895 4.350 -2.150 0.000 0.196 120 E C 0.119 176.826 176.600 0.178 0.000 1.000 120 E CA 1.157 57.647 56.400 0.150 0.000 0.804 120 E CB 0.380 30.257 29.700 0.294 0.000 0.740 120 E HN 0.569 nan 8.360 nan 0.000 0.454 121 V N -4.316 115.657 119.914 0.098 0.000 3.012 121 V HA 0.310 3.140 4.120 -2.150 0.000 0.307 121 V C -2.399 173.678 176.094 -0.029 0.000 1.166 121 V CA -1.488 60.804 62.300 -0.014 0.000 0.974 121 V CB 1.829 33.474 31.823 -0.297 0.000 1.040 121 V HN -0.123 nan 8.190 nan 0.000 0.428 122 P HA 0.062 nan 4.420 nan 0.000 0.237 122 P C 0.341 177.404 177.300 -0.394 0.000 1.178 122 P CA 0.578 63.366 63.100 -0.521 0.000 0.766 122 P CB 0.197 31.256 31.700 -1.067 0.000 0.876 123 M N 0.268 119.532 119.600 -0.560 0.000 2.233 123 M HA 0.481 3.671 4.480 -2.150 0.000 0.355 123 M C 0.238 176.033 176.300 -0.842 0.000 1.191 123 M CA -0.700 54.058 55.300 -0.904 0.000 1.101 123 M CB 1.753 33.482 32.600 -1.453 0.000 1.592 123 M HN -0.187 nan 8.290 nan 0.000 0.461 124 A N 4.317 126.925 122.820 -0.354 0.000 2.292 124 A HA 0.806 3.836 4.320 -2.150 0.000 0.319 124 A C -1.011 176.645 177.584 0.119 0.000 1.206 124 A CA -0.509 51.359 52.037 -0.281 0.000 0.835 124 A CB 0.424 19.465 19.000 0.069 0.000 1.164 124 A HN 0.845 nan 8.150 nan 0.000 0.505 125 F N 0.790 120.544 119.950 -0.327 0.000 2.541 125 F HA 0.400 3.639 4.527 -2.146 0.000 0.331 125 F C 0.860 176.660 175.800 -0.001 0.000 1.057 125 F CA -1.222 56.734 58.000 -0.073 0.000 0.975 125 F CB 1.615 40.517 39.000 -0.163 0.000 1.246 125 F HN 0.506 nan 8.300 nan 0.000 0.484 126 K N 2.701 123.299 120.400 0.331 0.000 2.453 126 K HA 0.103 3.133 4.320 -2.150 0.000 0.280 126 K C -2.470 174.214 176.600 0.139 0.000 1.045 126 K CA -1.282 55.153 56.287 0.246 0.000 1.059 126 K CB 0.406 33.029 32.500 0.207 0.000 0.901 126 K HN 0.097 nan 8.250 nan 0.000 0.475 127 P HA 0.072 nan 4.420 nan 0.000 0.268 127 P C -0.281 177.062 177.300 0.071 0.000 1.208 127 P CA 0.022 63.136 63.100 0.024 0.000 0.777 127 P CB 0.955 32.643 31.700 -0.021 0.000 0.875 128 G N 1.292 110.136 108.800 0.074 0.000 2.343 128 G HA2 0.033 2.704 3.960 -2.150 0.000 0.289 128 G HA3 0.033 2.704 3.960 -2.150 0.000 0.289 128 G C -0.832 174.121 174.900 0.088 0.000 1.295 128 G CA -0.559 44.588 45.100 0.079 0.000 0.869 128 G HN 0.326 nan 8.290 nan 0.000 0.522 129 D N -0.233 120.216 120.400 0.081 0.000 2.340 129 D HA 0.293 3.643 4.640 -2.150 0.000 0.220 129 D C 0.421 176.776 176.300 0.091 0.000 1.039 129 D CA 0.547 54.597 54.000 0.083 0.000 0.866 129 D CB 0.760 41.600 40.800 0.066 0.000 0.913 129 D HN 0.306 nan 8.370 nan 0.000 0.523 130 E N 0.779 121.041 120.200 0.103 0.000 2.145 130 E HA 0.207 3.267 4.350 -2.150 0.000 0.270 130 E C 0.861 177.546 176.600 0.142 0.000 0.906 130 E CA -0.476 55.990 56.400 0.110 0.000 0.761 130 E CB 0.865 30.636 29.700 0.118 0.000 1.116 130 E HN 0.173 nan 8.360 nan 0.000 0.408 131 I N 1.143 121.733 120.570 0.034 0.000 3.001 131 I HA 0.077 2.958 4.170 -2.150 0.000 0.268 131 I C -0.207 175.972 176.117 0.103 0.000 1.267 131 I CA 0.529 61.823 61.300 -0.010 0.000 1.472 131 I CB -0.108 37.552 38.000 -0.568 0.000 1.089 131 I HN 0.339 nan 8.210 nan 0.000 0.468 132 Y N 2.167 122.766 120.300 0.499 0.000 2.662 132 Y HA 0.503 3.763 4.550 -2.151 0.000 0.358 132 Y C -2.525 173.552 175.900 0.296 0.000 1.041 132 Y CA -2.575 55.904 58.100 0.632 0.000 1.184 132 Y CB 0.566 39.370 38.460 0.574 0.000 1.114 132 Y HN -0.063 nan 8.280 nan 0.000 0.650 133 P HA 0.164 nan 4.420 nan 0.000 0.267 133 P C -0.482 176.794 177.300 -0.040 0.000 1.209 133 P CA 0.206 63.401 63.100 0.160 0.000 0.763 133 P CB 0.602 32.414 31.700 0.187 0.000 0.816 134 R N 1.967 122.381 120.500 -0.143 0.000 2.572 134 R HA 0.161 3.211 4.340 -2.150 0.000 0.273 134 R C -0.565 175.632 176.300 -0.172 0.000 1.168 134 R CA -0.718 55.208 56.100 -0.289 0.000 1.021 134 R CB 1.363 31.324 30.300 -0.564 0.000 1.249 134 R HN 0.479 nan 8.270 nan 0.000 0.423 135 D N 1.188 121.503 120.400 -0.142 0.000 2.346 135 D HA -0.090 3.260 4.640 -2.150 0.000 0.249 135 D C 1.071 177.314 176.300 -0.094 0.000 1.308 135 D CA -0.248 53.697 54.000 -0.092 0.000 0.987 135 D CB 0.591 41.347 40.800 -0.073 0.000 1.114 135 D HN 0.606 nan 8.370 nan 0.000 0.529 136 E N -0.475 119.686 120.200 -0.064 0.000 2.171 136 E HA -0.310 2.751 4.350 -2.150 0.000 0.197 136 E C 0.819 177.380 176.600 -0.063 0.000 0.997 136 E CA 1.137 57.503 56.400 -0.055 0.000 0.810 136 E CB -0.574 29.103 29.700 -0.037 0.000 0.738 136 E HN 0.364 nan 8.360 nan 0.000 0.467 137 N N 0.487 119.146 118.700 -0.069 0.000 2.461 137 N HA 0.026 3.476 4.740 -2.150 0.000 0.188 137 N C 1.104 176.559 175.510 -0.092 0.000 1.134 137 N CA 0.952 53.963 53.050 -0.065 0.000 0.878 137 N CB 1.017 39.473 38.487 -0.052 0.000 0.972 137 N HN 0.499 nan 8.380 nan 0.000 0.456 138 G N 0.795 109.512 108.800 -0.139 0.000 2.179 138 G HA2 -0.280 2.391 3.960 -2.150 0.000 0.260 138 G HA3 -0.280 2.391 3.960 -2.150 0.000 0.260 138 G C 0.211 174.938 174.900 -0.288 0.000 0.977 138 G CA -0.077 44.891 45.100 -0.219 0.000 0.641 138 G HN 0.254 nan 8.290 nan 0.000 0.533 139 K N 0.501 120.786 120.400 -0.192 0.000 2.412 139 K HA 0.155 3.185 4.320 -2.150 0.000 0.284 139 K C 0.089 176.551 176.600 -0.230 0.000 1.046 139 K CA -0.681 55.514 56.287 -0.153 0.000 0.999 139 K CB -0.024 32.415 32.500 -0.101 0.000 0.941 139 K HN 0.239 nan 8.250 nan 0.000 0.474 140 W N 5.543 126.707 121.300 -0.226 0.000 2.397 140 W HA 0.059 3.430 4.660 -2.149 0.000 0.327 140 W C 0.436 176.615 176.519 -0.567 0.000 1.421 140 W CA -0.235 56.905 57.345 -0.342 0.000 1.288 140 W CB 0.101 29.368 29.460 -0.322 0.000 1.312 140 W HN 0.314 nan 8.180 nan 0.000 0.559 141 L N 6.225 127.375 121.223 -0.121 0.000 2.433 141 L HA 0.179 3.229 4.340 -2.150 0.000 0.284 141 L C 0.183 177.086 176.870 0.056 0.000 1.120 141 L CA -0.311 54.487 54.840 -0.070 0.000 0.879 141 L CB -0.704 41.362 42.059 0.011 0.000 1.232 141 L HN 0.443 nan 8.230 nan 0.000 0.454 142 Y N 1.853 122.184 120.300 0.052 0.000 2.344 142 Y HA 0.370 3.630 4.550 -2.149 0.000 0.330 142 Y C 0.559 176.560 175.900 0.168 0.000 1.330 142 Y CA -0.931 57.233 58.100 0.107 0.000 1.479 142 Y CB 1.185 39.660 38.460 0.024 0.000 1.428 142 Y HN 0.439 nan 8.280 nan 0.000 0.544 143 H N 0.945 120.201 119.070 0.309 0.000 2.974 143 H HA 0.183 3.450 4.556 -2.149 0.000 0.366 143 H C -1.351 174.048 175.328 0.118 0.000 1.155 143 H CA -1.058 55.092 56.048 0.170 0.000 1.186 143 H CB 2.097 31.947 29.762 0.147 0.000 1.799 143 H HN 0.611 nan 8.280 nan 0.000 0.541 144 K N 2.761 123.133 120.400 -0.048 0.000 2.412 144 K HA 0.145 3.175 4.320 -2.150 0.000 0.284 144 K C -0.518 176.215 176.600 0.221 0.000 1.046 144 K CA -0.006 56.307 56.287 0.043 0.000 0.999 144 K CB 0.391 32.858 32.500 -0.054 0.000 0.941 144 K HN 0.401 nan 8.250 nan 0.000 0.474 145 S N 3.415 119.213 115.700 0.163 0.000 2.584 145 S HA 0.156 3.337 4.470 -2.150 0.000 0.273 145 S C -0.095 174.560 174.600 0.092 0.000 1.311 145 S CA -0.738 57.553 58.200 0.152 0.000 1.034 145 S CB 0.776 64.049 63.200 0.122 0.000 0.939 145 S HN 0.716 nan 8.310 nan 0.000 0.513 146 N N 2.124 120.873 118.700 0.083 0.000 2.716 146 N HA 0.186 3.636 4.740 -2.150 0.000 0.245 146 N C 0.535 176.077 175.510 0.053 0.000 1.495 146 N CA -0.170 52.915 53.050 0.060 0.000 0.759 146 N CB -0.174 38.356 38.487 0.072 0.000 1.261 146 N HN 0.497 nan 8.380 nan 0.000 0.515 147 L N -0.147 121.095 121.223 0.032 0.000 2.021 147 L HA -0.294 2.756 4.340 -2.150 0.000 0.215 147 L C 2.070 179.011 176.870 0.118 0.000 1.074 147 L CA 1.537 56.411 54.840 0.058 0.000 0.760 147 L CB -0.605 41.472 42.059 0.029 0.000 0.889 147 L HN 0.466 nan 8.230 nan 0.000 0.433 148 C N -0.198 119.155 119.300 0.088 0.000 2.413 148 C HA -0.216 2.954 4.460 -2.150 0.000 0.277 148 C C 3.192 178.274 174.990 0.154 0.000 1.228 148 C CA 0.864 59.954 59.018 0.119 0.000 1.731 148 C CB -1.151 26.631 27.740 0.070 0.000 2.042 148 C HN 0.657 nan 8.230 nan 0.000 0.468 149 A N 0.026 122.908 122.820 0.103 0.000 1.883 149 A HA -0.199 2.831 4.320 -2.150 0.000 0.217 149 A C 2.179 179.816 177.584 0.088 0.000 1.186 149 A CA 2.620 54.709 52.037 0.086 0.000 0.624 149 A CB -1.205 17.834 19.000 0.066 0.000 0.822 149 A HN 0.596 nan 8.150 nan 0.000 0.444 150 T N -1.410 113.196 114.554 0.087 0.000 2.720 150 T HA -0.195 2.866 4.350 -2.150 0.000 0.268 150 T C 1.611 176.366 174.700 0.091 0.000 1.037 150 T CA 1.155 63.286 62.100 0.052 0.000 1.144 150 T CB -0.354 68.500 68.868 -0.024 0.000 0.864 150 T HN 0.675 nan 8.240 nan 0.000 0.444 151 W N 2.039 123.322 121.300 -0.028 0.000 2.355 151 W HA -0.143 3.221 4.660 -2.159 0.000 0.309 151 W C 1.959 178.484 176.519 0.011 0.000 1.206 151 W CA 1.325 58.662 57.345 -0.013 0.000 1.284 151 W CB -0.160 29.300 29.460 -0.001 0.000 1.145 151 W HN 0.418 nan 8.180 nan 0.000 0.502 152 E N 0.195 120.451 120.200 0.094 0.000 2.118 152 E HA -0.214 2.846 4.350 -2.150 0.000 0.195 152 E C 2.321 178.877 176.600 -0.072 0.000 0.992 152 E CA 1.464 57.866 56.400 0.003 0.000 0.804 152 E CB -0.411 29.321 29.700 0.054 0.000 0.741 152 E HN 0.243 nan 8.360 nan 0.000 0.458 153 A N 0.918 123.705 122.820 -0.055 0.000 1.930 153 A HA -0.153 2.877 4.320 -2.150 0.000 0.217 153 A C 2.126 179.640 177.584 -0.116 0.000 1.175 153 A CA 1.070 53.072 52.037 -0.059 0.000 0.627 153 A CB -0.218 18.768 19.000 -0.023 0.000 0.815 153 A HN 0.116 nan 8.150 nan 0.000 0.443 154 M N -0.391 119.078 119.600 -0.217 0.000 2.175 154 M HA -0.114 3.077 4.480 -2.150 0.000 0.264 154 M C 1.857 177.934 176.300 -0.372 0.000 1.063 154 M CA 1.329 56.439 55.300 -0.317 0.000 1.119 154 M CB -1.267 30.988 32.600 -0.575 0.000 1.377 154 M HN 0.531 nan 8.290 nan 0.000 0.415 155 E N 0.535 120.483 120.200 -0.420 0.000 2.110 155 E HA -0.129 2.931 4.350 -2.150 0.000 0.193 155 E C 2.086 178.653 176.600 -0.056 0.000 0.988 155 E CA 1.229 57.521 56.400 -0.180 0.000 0.804 155 E CB -0.133 29.518 29.700 -0.082 0.000 0.745 155 E HN 0.496 nan 8.360 nan 0.000 0.458 156 A N 0.796 123.569 122.820 -0.078 0.000 1.933 156 A HA -0.190 2.840 4.320 -2.150 0.000 0.218 156 A C 2.393 179.938 177.584 -0.065 0.000 1.175 156 A CA 1.101 53.110 52.037 -0.047 0.000 0.628 156 A CB -0.782 18.192 19.000 -0.043 0.000 0.814 156 A HN 0.353 nan 8.150 nan 0.000 0.444 157 C N -0.784 118.458 119.300 -0.097 0.000 2.425 157 C HA -0.058 3.112 4.460 -2.150 0.000 0.277 157 C C 2.684 177.599 174.990 -0.126 0.000 1.280 157 C CA 1.394 60.349 59.018 -0.106 0.000 1.744 157 C CB -0.955 26.719 27.740 -0.110 0.000 1.989 157 C HN 0.756 nan 8.230 nan 0.000 0.491 158 K N 0.815 121.114 120.400 -0.169 0.000 2.103 158 K HA -0.129 2.902 4.320 -2.150 0.000 0.204 158 K C 1.410 177.914 176.600 -0.159 0.000 1.052 158 K CA 1.594 57.745 56.287 -0.228 0.000 0.945 158 K CB -0.198 32.031 32.500 -0.451 0.000 0.722 158 K HN 0.358 nan 8.250 nan 0.000 0.443 159 D N 0.658 121.016 120.400 -0.069 0.000 2.178 159 D HA -0.137 3.213 4.640 -2.150 0.000 0.201 159 D C 1.523 177.800 176.300 -0.038 0.000 0.980 159 D CA 1.307 55.305 54.000 -0.003 0.000 0.842 159 D CB -0.063 40.761 40.800 0.039 0.000 0.948 159 D HN 0.382 nan 8.370 nan 0.000 0.472 160 A N -0.277 122.510 122.820 -0.056 0.000 2.238 160 A HA 0.373 3.403 4.320 -2.150 0.000 0.208 160 A C 1.786 179.329 177.584 -0.069 0.000 1.177 160 A CA 1.089 53.093 52.037 -0.056 0.000 0.804 160 A CB -0.229 18.738 19.000 -0.055 0.000 0.823 160 A HN 0.252 nan 8.150 nan 0.000 0.482 161 G N -1.074 107.671 108.800 -0.092 0.000 2.136 161 G HA2 -0.254 2.416 3.960 -2.150 0.000 0.242 161 G HA3 -0.254 2.416 3.960 -2.150 0.000 0.242 161 G C 0.665 175.504 174.900 -0.101 0.000 0.989 161 G CA 0.472 45.503 45.100 -0.115 0.000 0.682 161 G HN 0.489 nan 8.290 nan 0.000 0.522 162 L N -0.854 120.318 121.223 -0.084 0.000 2.492 162 L HA 0.475 3.525 4.340 -2.150 0.000 0.223 162 L C 1.059 177.909 176.870 -0.033 0.000 1.132 162 L CA 0.734 55.541 54.840 -0.055 0.000 0.850 162 L CB 0.451 42.449 42.059 -0.101 0.000 0.966 162 L HN 0.334 nan 8.230 nan 0.000 0.454 163 V N -1.011 118.862 119.914 -0.069 0.000 2.924 163 V HA 0.179 3.009 4.120 -2.150 0.000 0.300 163 V C 0.195 176.231 176.094 -0.097 0.000 1.227 163 V CA -0.703 61.569 62.300 -0.046 0.000 0.954 163 V CB 2.295 34.068 31.823 -0.085 0.000 1.055 163 V HN 0.073 nan 8.190 nan 0.000 0.429 164 K N 2.500 122.862 120.400 -0.064 0.000 2.076 164 K HA 0.239 3.269 4.320 -2.150 0.000 0.204 164 K C 0.400 176.946 176.600 -0.090 0.000 1.051 164 K CA 1.062 57.285 56.287 -0.105 0.000 0.949 164 K CB 0.103 32.560 32.500 -0.071 0.000 0.726 164 K HN 0.652 nan 8.250 nan 0.000 0.443 165 S N 0.181 115.849 115.700 -0.052 0.000 2.568 165 S HA 0.507 3.687 4.470 -2.150 0.000 0.293 165 S C -0.834 173.767 174.600 0.002 0.000 1.089 165 S CA -0.842 57.352 58.200 -0.010 0.000 0.945 165 S CB 1.874 65.121 63.200 0.078 0.000 1.077 165 S HN 0.045 nan 8.310 nan 0.000 0.485 166 L N 1.543 122.782 121.223 0.027 0.000 2.346 166 L HA 0.915 3.966 4.340 -2.150 0.000 0.274 166 L C 0.542 177.555 176.870 0.239 0.000 1.007 166 L CA -0.504 54.364 54.840 0.047 0.000 0.818 166 L CB 1.948 43.906 42.059 -0.169 0.000 1.284 166 L HN 0.852 nan 8.230 nan 0.000 0.424 167 G N 0.896 109.840 108.800 0.241 0.000 2.682 167 G HA2 0.722 3.392 3.960 -2.150 0.000 0.303 167 G HA3 0.722 3.392 3.960 -2.150 0.000 0.303 167 G C -1.353 173.582 174.900 0.058 0.000 1.341 167 G CA -0.266 44.945 45.100 0.186 0.000 0.784 167 G HN 0.564 nan 8.290 nan 0.000 0.497 168 V N -3.230 116.586 119.914 -0.162 0.000 3.167 168 V HA 0.962 3.792 4.120 -2.150 0.000 0.310 168 V C -0.414 175.560 176.094 -0.201 0.000 1.207 168 V CA -0.696 61.326 62.300 -0.464 0.000 1.059 168 V CB 1.409 32.434 31.823 -1.330 0.000 1.079 168 V HN 1.423 nan 8.190 nan 0.000 0.446 169 S N 1.032 116.675 115.700 -0.095 0.000 2.546 169 S HA 0.539 3.720 4.470 -2.150 0.000 0.272 169 S C -0.222 174.610 174.600 0.387 0.000 1.140 169 S CA -0.023 58.292 58.200 0.192 0.000 0.920 169 S CB 0.870 64.191 63.200 0.202 0.000 1.083 169 S HN 1.276 nan 8.310 nan 0.000 0.476 170 N N 1.224 120.179 118.700 0.426 0.000 2.776 170 N HA -0.147 3.304 4.740 -2.150 0.000 0.250 170 N C -1.247 174.456 175.510 0.322 0.000 1.112 170 N CA 0.849 54.141 53.050 0.404 0.000 0.733 170 N CB -1.381 37.282 38.487 0.294 0.000 1.097 170 N HN 0.460 nan 8.380 nan 0.000 0.558 171 F N 1.696 121.680 119.950 0.056 0.000 2.408 171 F HA 0.301 3.543 4.527 -2.141 0.000 0.344 171 F C 1.342 177.151 175.800 0.016 0.000 1.112 171 F CA -1.121 56.871 58.000 -0.013 0.000 1.096 171 F CB 0.832 39.816 39.000 -0.027 0.000 1.129 171 F HN 0.076 nan 8.300 nan 0.000 0.486 172 N N 1.919 120.645 118.700 0.045 0.000 2.418 172 N HA 0.238 3.688 4.740 -2.150 0.000 0.283 172 N C 1.144 176.609 175.510 -0.076 0.000 1.267 172 N CA -0.613 52.437 53.050 -0.001 0.000 0.975 172 N CB 0.427 38.862 38.487 -0.086 0.000 1.167 172 N HN 0.519 nan 8.380 nan 0.000 0.581 173 R N -0.279 120.055 120.500 -0.277 0.000 2.091 173 R HA -0.138 2.912 4.340 -2.150 0.000 0.238 173 R C 1.977 178.036 176.300 -0.402 0.000 1.136 173 R CA 1.362 57.129 56.100 -0.556 0.000 0.959 173 R CB -0.258 29.423 30.300 -1.031 0.000 0.856 173 R HN 0.750 nan 8.270 nan 0.000 0.437 174 R N 0.549 120.863 120.500 -0.310 0.000 2.073 174 R HA -0.167 2.883 4.340 -2.150 0.000 0.234 174 R C 2.287 178.505 176.300 -0.136 0.000 1.134 174 R CA 2.085 58.062 56.100 -0.206 0.000 0.952 174 R CB -0.172 30.023 30.300 -0.175 0.000 0.850 174 R HN 0.407 nan 8.270 nan 0.000 0.433 175 Q N 0.158 119.874 119.800 -0.140 0.000 2.170 175 Q HA -0.132 2.918 4.340 -2.150 0.000 0.203 175 Q C 2.224 178.257 176.000 0.056 0.000 0.976 175 Q CA 1.355 57.082 55.803 -0.127 0.000 0.858 175 Q CB -0.023 28.481 28.738 -0.389 0.000 0.907 175 Q HN 0.406 nan 8.270 nan 0.000 0.433 176 L N 0.416 121.699 121.223 0.100 0.000 2.072 176 L HA -0.159 2.892 4.340 -2.150 0.000 0.205 176 L C 2.158 179.031 176.870 0.005 0.000 1.079 176 L CA 1.091 55.995 54.840 0.108 0.000 0.752 176 L CB -0.329 41.873 42.059 0.239 0.000 0.906 176 L HN 0.235 nan 8.230 nan 0.000 0.436 177 E N 0.080 120.292 120.200 0.020 0.000 2.085 177 E HA -0.277 2.784 4.350 -2.150 0.000 0.194 177 E C 2.160 178.731 176.600 -0.047 0.000 0.994 177 E CA 1.081 57.484 56.400 0.006 0.000 0.801 177 E CB -0.183 29.518 29.700 0.003 0.000 0.743 177 E HN 0.221 nan 8.360 nan 0.000 0.453 178 L N 0.989 122.179 121.223 -0.054 0.000 2.021 178 L HA -0.246 2.804 4.340 -2.150 0.000 0.215 178 L C 2.134 178.951 176.870 -0.087 0.000 1.074 178 L CA 1.708 56.513 54.840 -0.058 0.000 0.760 178 L CB -0.262 41.764 42.059 -0.055 0.000 0.889 178 L HN 0.163 nan 8.230 nan 0.000 0.433 179 I N -1.790 118.687 120.570 -0.156 0.000 2.233 179 I HA -0.284 2.596 4.170 -2.150 0.000 0.243 179 I C 2.293 178.262 176.117 -0.246 0.000 1.093 179 I CA 0.920 62.039 61.300 -0.301 0.000 1.380 179 I CB -0.282 37.326 38.000 -0.654 0.000 1.067 179 I HN 0.197 nan 8.210 nan 0.000 0.413 180 L N 0.748 121.838 121.223 -0.222 0.000 2.079 180 L HA -0.204 2.846 4.340 -2.150 0.000 0.210 180 L C 1.582 178.396 176.870 -0.093 0.000 1.081 180 L CA 1.263 55.991 54.840 -0.187 0.000 0.752 180 L CB -0.558 41.323 42.059 -0.296 0.000 0.896 180 L HN 0.346 nan 8.230 nan 0.000 0.433 181 N N -0.433 118.228 118.700 -0.064 0.000 2.322 181 N HA 0.004 3.454 4.740 -2.150 0.000 0.194 181 N C 0.324 175.824 175.510 -0.016 0.000 1.126 181 N CA 0.214 53.251 53.050 -0.022 0.000 0.845 181 N CB 0.149 38.633 38.487 -0.005 0.000 0.976 181 N HN 0.211 nan 8.380 nan 0.000 0.475 182 K N 2.242 122.625 120.400 -0.028 0.000 2.451 182 K HA 0.078 3.108 4.320 -2.150 0.000 0.280 182 K C -2.415 174.193 176.600 0.013 0.000 1.020 182 K CA -1.174 55.111 56.287 -0.003 0.000 1.008 182 K CB 0.416 32.920 32.500 0.006 0.000 0.917 182 K HN -0.089 nan 8.250 nan 0.000 0.478 183 P HA -0.002 nan 4.420 nan 0.000 0.262 183 P C -0.233 177.081 177.300 0.023 0.000 1.199 183 P CA 0.494 63.604 63.100 0.017 0.000 0.763 183 P CB 0.550 32.260 31.700 0.016 0.000 0.790 184 G N 2.632 111.442 108.800 0.017 0.000 2.298 184 G HA2 -0.246 2.424 3.960 -2.150 0.000 0.287 184 G HA3 -0.246 2.424 3.960 -2.150 0.000 0.287 184 G C -0.207 174.706 174.900 0.022 0.000 1.075 184 G CA -0.562 44.546 45.100 0.013 0.000 0.960 184 G HN 0.572 nan 8.290 nan 0.000 0.502 185 L N -0.434 120.806 121.223 0.029 0.000 2.410 185 L HA 0.511 3.561 4.340 -2.150 0.000 0.273 185 L C 1.368 178.245 176.870 0.012 0.000 1.152 185 L CA 0.197 55.072 54.840 0.057 0.000 0.855 185 L CB 0.565 42.656 42.059 0.053 0.000 1.129 185 L HN 0.140 nan 8.230 nan 0.000 0.463 186 K N 3.250 123.640 120.400 -0.016 0.000 2.161 186 K HA 0.193 3.223 4.320 -2.150 0.000 0.205 186 K C -0.082 176.314 176.600 -0.339 0.000 1.035 186 K CA 0.805 56.946 56.287 -0.243 0.000 0.970 186 K CB 0.091 32.364 32.500 -0.378 0.000 0.866 186 K HN 0.599 nan 8.250 nan 0.000 0.461 187 H N 1.983 121.155 119.070 0.169 0.000 2.638 187 H HA 0.290 3.559 4.556 -2.145 0.000 0.317 187 H C -0.381 175.185 175.328 0.396 0.000 1.006 187 H CA -0.428 55.736 56.048 0.193 0.000 1.222 187 H CB 1.043 30.854 29.762 0.081 0.000 1.419 187 H HN -0.048 nan 8.280 nan 0.000 0.489 188 K N 3.923 124.525 120.400 0.336 0.000 2.295 188 K HA 0.179 3.209 4.320 -2.150 0.000 0.270 188 K C -2.260 174.512 176.600 0.288 0.000 1.011 188 K CA -1.601 54.819 56.287 0.222 0.000 0.953 188 K CB 0.415 32.966 32.500 0.085 0.000 0.956 188 K HN 0.374 nan 8.250 nan 0.000 0.477 189 P HA -0.044 nan 4.420 nan 0.000 0.271 189 P C 0.577 177.930 177.300 0.088 0.000 1.220 189 P CA -0.067 63.110 63.100 0.129 0.000 0.768 189 P CB 0.810 32.343 31.700 -0.277 0.000 0.848 190 V N 0.320 120.313 119.914 0.132 0.000 3.650 190 V HA 0.225 3.055 4.120 -2.150 0.000 0.271 190 V C 0.663 176.801 176.094 0.073 0.000 1.281 190 V CA 0.531 62.887 62.300 0.093 0.000 1.120 190 V CB -0.199 31.688 31.823 0.107 0.000 0.856 190 V HN 0.614 nan 8.190 nan 0.000 0.443 191 S N 0.715 116.457 115.700 0.071 0.000 2.537 191 S HA 0.608 3.788 4.470 -2.150 0.000 0.270 191 S C -1.685 172.938 174.600 0.037 0.000 1.142 191 S CA -0.570 57.670 58.200 0.068 0.000 0.870 191 S CB 1.898 65.162 63.200 0.106 0.000 1.112 191 S HN 0.517 nan 8.310 nan 0.000 0.466 192 N N 2.557 121.291 118.700 0.056 0.000 2.504 192 N HA 0.257 3.707 4.740 -2.150 0.000 0.280 192 N C -1.325 174.260 175.510 0.125 0.000 1.052 192 N CA -0.308 52.775 53.050 0.056 0.000 0.887 192 N CB 1.766 40.297 38.487 0.074 0.000 1.323 192 N HN 0.725 nan 8.380 nan 0.000 0.509 193 Q N 3.099 123.000 119.800 0.168 0.000 2.314 193 Q HA 0.505 3.555 4.340 -2.150 0.000 0.257 193 Q C -0.723 175.491 176.000 0.357 0.000 0.975 193 Q CA -0.514 55.448 55.803 0.265 0.000 0.933 193 Q CB 0.591 29.512 28.738 0.305 0.000 1.195 193 Q HN 0.507 nan 8.270 nan 0.000 0.426 194 V N 0.401 120.435 119.914 0.201 0.000 3.114 194 V HA 0.493 3.323 4.120 -2.150 0.000 0.308 194 V C -0.599 175.098 176.094 -0.661 0.000 1.168 194 V CA -1.269 61.001 62.300 -0.050 0.000 1.015 194 V CB 1.723 33.596 31.823 0.085 0.000 1.050 194 V HN 0.849 nan 8.190 nan 0.000 0.433 195 E N 0.576 120.057 120.200 -1.198 0.000 2.415 195 E HA 0.351 3.411 4.350 -2.150 0.000 0.263 195 E C -0.940 175.499 176.600 -0.268 0.000 0.995 195 E CA 0.069 55.932 56.400 -0.895 0.000 0.915 195 E CB 0.705 30.094 29.700 -0.518 0.000 0.951 195 E HN 0.984 nan 8.360 nan 0.000 0.449 196 C N 5.428 124.633 119.300 -0.159 0.000 2.989 196 C HA 0.567 3.737 4.460 -2.150 0.000 0.397 196 C C -1.789 173.188 174.990 -0.021 0.000 1.022 196 C CA -0.330 58.614 59.018 -0.123 0.000 1.232 196 C CB 0.147 27.859 27.740 -0.048 0.000 1.638 196 C HN 1.071 nan 8.230 nan 0.000 0.534 197 H N 2.148 121.337 119.070 0.198 0.000 2.876 197 H HA 0.431 3.697 4.556 -2.151 0.000 0.284 197 H C -2.939 172.517 175.328 0.212 0.000 1.445 197 H CA -1.103 55.069 56.048 0.208 0.000 1.141 197 H CB -0.200 29.660 29.762 0.164 0.000 1.816 197 H HN 0.073 nan 8.280 nan 0.000 0.511 198 P HA -0.181 nan 4.420 nan 0.000 0.218 198 P C 0.505 178.003 177.300 0.329 0.000 1.146 198 P CA 1.581 64.742 63.100 0.102 0.000 0.820 198 P CB -0.002 31.611 31.700 -0.145 0.000 0.778 199 Y N -3.377 117.170 120.300 0.413 0.000 2.500 199 Y HA 0.280 3.541 4.550 -2.148 0.000 0.270 199 Y C 0.772 176.796 175.900 0.208 0.000 1.134 199 Y CA -0.291 57.969 58.100 0.266 0.000 1.293 199 Y CB -0.228 38.372 38.460 0.234 0.000 1.063 199 Y HN -0.105 nan 8.280 nan 0.000 0.534 200 F N 0.579 120.526 119.950 -0.005 0.000 3.065 200 F HA 0.195 3.430 4.527 -2.153 0.000 0.383 200 F C 1.018 176.685 175.800 -0.222 0.000 1.259 200 F CA -0.914 56.952 58.000 -0.222 0.000 1.217 200 F CB 0.180 38.938 39.000 -0.404 0.000 2.042 200 F HN -0.123 nan 8.300 nan 0.000 0.641 201 T N -1.381 113.038 114.554 -0.225 0.000 3.113 201 T HA -0.075 2.985 4.350 -2.150 0.000 0.263 201 T C 0.700 175.266 174.700 -0.223 0.000 1.143 201 T CA 0.580 62.614 62.100 -0.111 0.000 1.090 201 T CB -0.211 68.673 68.868 0.026 0.000 0.922 201 T HN 0.522 nan 8.240 nan 0.000 0.521 202 Q N 0.660 120.172 119.800 -0.480 0.000 2.439 202 Q HA -0.124 2.926 4.340 -2.150 0.000 0.325 202 Q C -1.521 174.347 176.000 -0.219 0.000 1.372 202 Q CA 0.952 56.535 55.803 -0.367 0.000 0.909 202 Q CB -1.526 27.104 28.738 -0.180 0.000 1.167 202 Q HN 0.522 nan 8.270 nan 0.000 0.418 203 P HA -0.187 nan 4.420 nan 0.000 0.215 203 P C 1.028 178.214 177.300 -0.190 0.000 1.157 203 P CA 1.292 64.291 63.100 -0.169 0.000 0.863 203 P CB 0.095 31.699 31.700 -0.159 0.000 0.787 204 K N -0.908 119.312 120.400 -0.300 0.000 2.116 204 K HA -0.040 2.990 4.320 -2.150 0.000 0.203 204 K C 2.274 178.689 176.600 -0.307 0.000 1.052 204 K CA 0.627 56.617 56.287 -0.495 0.000 0.952 204 K CB -0.684 31.172 32.500 -1.074 0.000 0.729 204 K HN 0.029 nan 8.250 nan 0.000 0.446 205 L N 1.467 122.641 121.223 -0.082 0.000 2.093 205 L HA -0.109 2.941 4.340 -2.150 0.000 0.208 205 L C 2.048 179.027 176.870 0.183 0.000 1.085 205 L CA 1.208 56.182 54.840 0.223 0.000 0.755 205 L CB -0.405 41.784 42.059 0.216 0.000 0.904 205 L HN 0.068 nan 8.230 nan 0.000 0.435 206 L N -0.489 120.763 121.223 0.049 0.000 2.046 206 L HA -0.206 2.845 4.340 -2.150 0.000 0.208 206 L C 2.452 179.343 176.870 0.035 0.000 1.077 206 L CA 1.817 56.673 54.840 0.028 0.000 0.747 206 L CB -0.635 41.403 42.059 -0.035 0.000 0.896 206 L HN 0.213 nan 8.230 nan 0.000 0.432 207 K N -1.474 118.937 120.400 0.018 0.000 2.057 207 K HA -0.205 2.825 4.320 -2.150 0.000 0.207 207 K C 2.089 178.737 176.600 0.080 0.000 1.049 207 K CA 1.716 58.013 56.287 0.016 0.000 0.931 207 K CB -0.420 32.070 32.500 -0.016 0.000 0.714 207 K HN 0.280 nan 8.250 nan 0.000 0.440 208 F N 1.530 121.506 119.950 0.043 0.000 2.075 208 F HA -0.270 2.967 4.527 -2.149 0.000 0.297 208 F C 2.157 178.049 175.800 0.153 0.000 1.113 208 F CA 1.254 59.334 58.000 0.134 0.000 1.218 208 F CB -0.557 38.601 39.000 0.264 0.000 0.984 208 F HN -0.004 nan 8.300 nan 0.000 0.472 209 C N 0.612 119.970 119.300 0.098 0.000 2.413 209 C HA -0.216 2.954 4.460 -2.150 0.000 0.277 209 C C 2.697 177.645 174.990 -0.070 0.000 1.265 209 C CA 1.379 60.395 59.018 -0.004 0.000 1.752 209 C CB -1.420 26.377 27.740 0.096 0.000 1.998 209 C HN 0.567 nan 8.230 nan 0.000 0.489 210 Q N 0.058 119.823 119.800 -0.058 0.000 2.167 210 Q HA -0.201 2.850 4.340 -2.150 0.000 0.202 210 Q C 2.236 178.154 176.000 -0.137 0.000 0.970 210 Q CA 1.175 56.933 55.803 -0.075 0.000 0.855 210 Q CB -0.237 28.468 28.738 -0.056 0.000 0.911 210 Q HN 0.739 nan 8.270 nan 0.000 0.438 211 Q N -0.312 119.351 119.800 -0.229 0.000 2.226 211 Q HA -0.126 2.925 4.340 -2.150 0.000 0.204 211 Q C 0.948 176.658 176.000 -0.483 0.000 0.975 211 Q CA 0.805 56.392 55.803 -0.360 0.000 0.866 211 Q CB 0.174 28.625 28.738 -0.477 0.000 0.915 211 Q HN 0.545 nan 8.270 nan 0.000 0.440 212 H N 0.000 118.908 119.070 -0.270 0.000 2.505 212 H HA 0.083 3.348 4.556 -2.152 0.000 0.286 212 H C -0.311 174.937 175.328 -0.132 0.000 1.072 212 H CA 0.098 56.014 56.048 -0.220 0.000 1.141 212 H CB 0.596 30.169 29.762 -0.315 0.000 1.550 212 H HN 0.233 nan 8.280 nan 0.000 0.547 213 D N 0.618 120.996 120.400 -0.038 0.000 2.983 213 D HA -0.189 3.161 4.640 -2.150 0.000 0.225 213 D C 0.184 176.486 176.300 0.003 0.000 1.174 213 D CA 0.572 54.562 54.000 -0.018 0.000 0.831 213 D CB -1.494 39.303 40.800 -0.005 0.000 1.104 213 D HN 0.466 nan 8.370 nan 0.000 0.421 214 I N 0.977 121.548 120.570 0.002 0.000 2.371 214 I HA 0.107 2.987 4.170 -2.150 0.000 0.290 214 I C 0.894 177.022 176.117 0.018 0.000 1.028 214 I CA -0.539 60.769 61.300 0.013 0.000 1.345 214 I CB 1.408 39.412 38.000 0.007 0.000 1.407 214 I HN -0.305 nan 8.210 nan 0.000 0.501 215 V N 7.785 127.716 119.914 0.027 0.000 2.546 215 V HA 0.287 3.118 4.120 -2.150 0.000 0.284 215 V C 0.369 176.490 176.094 0.045 0.000 1.050 215 V CA -0.379 61.937 62.300 0.026 0.000 0.981 215 V CB 1.540 33.377 31.823 0.023 0.000 0.990 215 V HN 0.462 nan 8.190 nan 0.000 0.474 216 I N 3.672 124.265 120.570 0.039 0.000 2.331 216 I HA 0.276 3.156 4.170 -2.150 0.000 0.292 216 I C 0.307 176.465 176.117 0.068 0.000 0.998 216 I CA 0.028 61.363 61.300 0.057 0.000 1.267 216 I CB 1.645 39.670 38.000 0.041 0.000 1.386 216 I HN 0.564 nan 8.210 nan 0.000 0.476 217 T N 5.990 120.609 114.554 0.109 0.000 2.767 217 T HA 0.453 3.513 4.350 -2.150 0.000 0.284 217 T C 0.065 174.851 174.700 0.143 0.000 0.973 217 T CA -0.469 61.718 62.100 0.144 0.000 0.996 217 T CB 1.232 70.225 68.868 0.207 0.000 0.927 217 T HN 0.653 nan 8.240 nan 0.000 0.456 218 A N 4.270 127.161 122.820 0.119 0.000 2.343 218 A HA 0.564 3.594 4.320 -2.150 0.000 0.305 218 A C -0.205 177.498 177.584 0.199 0.000 1.308 218 A CA -0.662 51.435 52.037 0.099 0.000 0.949 218 A CB -0.433 18.612 19.000 0.075 0.000 1.148 218 A HN 0.807 nan 8.150 nan 0.000 0.545 219 Y N 1.127 121.536 120.300 0.183 0.000 2.316 219 Y HA 0.525 3.781 4.550 -2.157 0.000 0.324 219 Y C 0.633 176.669 175.900 0.227 0.000 1.267 219 Y CA -1.300 56.919 58.100 0.198 0.000 1.311 219 Y CB 0.331 38.919 38.460 0.213 0.000 1.267 219 Y HN 0.738 nan 8.280 nan 0.000 0.516 220 S N 1.629 117.656 115.700 0.544 0.000 3.614 220 S HA -0.131 3.050 4.470 -2.150 0.000 0.360 220 S C -1.570 173.226 174.600 0.327 0.000 1.023 220 S CA 0.692 59.137 58.200 0.408 0.000 1.114 220 S CB -1.269 62.252 63.200 0.534 0.000 0.907 220 S HN 0.877 nan 8.310 nan 0.000 0.470 221 P HA -0.029 nan 4.420 nan 0.000 0.228 221 P C 0.788 178.175 177.300 0.146 0.000 1.151 221 P CA 0.819 64.053 63.100 0.224 0.000 0.770 221 P CB 0.020 31.820 31.700 0.166 0.000 0.786 222 L N -1.727 119.534 121.223 0.062 0.000 2.769 222 L HA 0.394 3.444 4.340 -2.150 0.000 0.240 222 L C 1.355 178.111 176.870 -0.190 0.000 1.163 222 L CA 0.419 55.232 54.840 -0.045 0.000 0.962 222 L CB -0.451 41.589 42.059 -0.032 0.000 1.258 222 L HN 0.056 nan 8.230 nan 0.000 0.513 223 G N 0.826 109.478 108.800 -0.247 0.000 2.141 223 G HA2 -0.303 2.367 3.960 -2.150 0.000 0.242 223 G HA3 -0.303 2.367 3.960 -2.150 0.000 0.242 223 G C 0.364 174.864 174.900 -0.667 0.000 0.982 223 G CA 0.597 45.353 45.100 -0.574 0.000 0.662 223 G HN 0.627 nan 8.290 nan 0.000 0.527 224 T N -4.019 110.369 114.554 -0.276 0.000 0.541 224 T HA 0.049 3.109 4.350 -2.150 0.000 0.774 224 T C 1.474 176.021 174.700 -0.256 0.000 0.992 224 T CA 1.305 63.277 62.100 -0.213 0.000 4.077 224 T CB -1.342 67.333 68.868 -0.320 0.000 2.303 224 T HN 2.036 nan 8.240 nan 0.000 0.398 225 S N 0.693 116.294 115.700 -0.165 0.000 2.561 225 S HA 0.093 3.273 4.470 -2.150 0.000 0.225 225 S C 1.226 175.694 174.600 -0.220 0.000 0.977 225 S CA 0.756 58.872 58.200 -0.141 0.000 0.926 225 S CB -0.662 62.520 63.200 -0.029 0.000 0.769 225 S HN 1.213 nan 8.310 nan 0.000 0.533 226 R N 0.768 121.052 120.500 -0.359 0.000 3.651 226 R HA -0.107 2.943 4.340 -2.150 0.000 0.292 226 R C -0.678 175.443 176.300 -0.299 0.000 1.161 226 R CA 0.625 56.501 56.100 -0.373 0.000 0.787 226 R CB -2.513 27.609 30.300 -0.298 0.000 1.249 226 R HN 0.532 nan 8.270 nan 0.000 0.476 227 N N 1.919 120.408 118.700 -0.352 0.000 2.431 227 N HA 0.027 3.477 4.740 -2.150 0.000 0.265 227 N C -1.011 174.335 175.510 -0.274 0.000 1.184 227 N CA -1.515 51.410 53.050 -0.208 0.000 0.943 227 N CB 0.969 39.469 38.487 0.022 0.000 1.080 227 N HN 0.036 nan 8.380 nan 0.000 0.477 228 P HA -0.152 nan 4.420 nan 0.000 0.219 228 P C 1.544 178.832 177.300 -0.021 0.000 1.146 228 P CA 1.015 64.066 63.100 -0.081 0.000 0.808 228 P CB 0.309 31.987 31.700 -0.036 0.000 0.779 229 I N -1.146 119.462 120.570 0.062 0.000 2.423 229 I HA -0.164 2.716 4.170 -2.150 0.000 0.254 229 I C 2.132 178.403 176.117 0.256 0.000 1.151 229 I CA 1.560 62.962 61.300 0.169 0.000 1.421 229 I CB -0.502 37.651 38.000 0.254 0.000 1.079 229 I HN 0.220 nan 8.210 nan 0.000 0.431 230 W N -1.438 119.855 121.300 -0.011 0.000 1.686 230 W HA 0.399 3.767 4.660 -2.153 0.000 0.209 230 W C -0.441 176.083 176.519 0.009 0.000 0.828 230 W CA -0.098 57.231 57.345 -0.026 0.000 0.960 230 W CB -0.395 29.037 29.460 -0.046 0.000 0.883 230 W HN -0.360 nan 8.180 nan 0.000 0.533 231 V N 4.051 123.611 119.914 -0.589 0.000 2.439 231 V HA 0.155 2.986 4.120 -2.150 0.000 0.282 231 V C 0.063 176.053 176.094 -0.172 0.000 1.039 231 V CA -0.403 61.590 62.300 -0.512 0.000 0.913 231 V CB 1.249 32.619 31.823 -0.755 0.000 0.983 231 V HN 0.032 nan 8.190 nan 0.000 0.460 232 N N 4.135 122.815 118.700 -0.033 0.000 2.399 232 N HA 0.068 3.518 4.740 -2.150 0.000 0.259 232 N C 0.478 176.054 175.510 0.111 0.000 1.160 232 N CA -0.229 52.837 53.050 0.026 0.000 0.946 232 N CB 1.328 39.824 38.487 0.014 0.000 1.156 232 N HN 0.521 nan 8.380 nan 0.000 0.489 233 V N 1.534 121.481 119.914 0.055 0.000 3.577 233 V HA 0.063 2.893 4.120 -2.150 0.000 0.294 233 V C 1.682 177.826 176.094 0.083 0.000 1.317 233 V CA 0.592 62.943 62.300 0.085 0.000 1.169 233 V CB -1.169 30.658 31.823 0.008 0.000 1.011 233 V HN 0.616 nan 8.190 nan 0.000 0.426 234 S N 0.509 116.239 115.700 0.049 0.000 2.387 234 S HA -0.112 3.068 4.470 -2.150 0.000 0.230 234 S C 1.212 175.820 174.600 0.013 0.000 1.035 234 S CA 1.288 59.495 58.200 0.010 0.000 1.014 234 S CB -0.710 62.475 63.200 -0.025 0.000 0.836 234 S HN 0.610 nan 8.310 nan 0.000 0.466 235 S N 4.050 119.774 115.700 0.041 0.000 2.565 235 S HA 0.458 3.639 4.470 -2.150 0.000 0.274 235 S C -2.140 172.589 174.600 0.215 0.000 1.309 235 S CA -1.187 57.040 58.200 0.044 0.000 1.043 235 S CB 0.995 64.132 63.200 -0.104 0.000 0.939 235 S HN 0.436 nan 8.310 nan 0.000 0.504 236 P HA 0.226 nan 4.420 nan 0.000 0.273 236 P C -2.848 174.614 177.300 0.271 0.000 1.250 236 P CA -1.661 61.541 63.100 0.169 0.000 0.793 236 P CB -0.883 30.885 31.700 0.114 0.000 1.011 237 P HA -0.035 nan 4.420 nan 0.000 0.258 237 P C 1.090 178.431 177.300 0.068 0.000 1.187 237 P CA 0.122 63.245 63.100 0.038 0.000 0.767 237 P CB -0.028 31.663 31.700 -0.015 0.000 0.770 238 L N 5.580 126.785 121.223 -0.029 0.000 2.043 238 L HA -0.188 2.862 4.340 -2.150 0.000 0.212 238 L C 1.562 178.300 176.870 -0.220 0.000 1.075 238 L CA 1.948 56.621 54.840 -0.277 0.000 0.752 238 L CB -0.851 40.957 42.059 -0.418 0.000 0.891 238 L HN 0.358 nan 8.230 nan 0.000 0.432 239 L N -0.727 120.406 121.223 -0.150 0.000 2.551 239 L HA -0.048 3.002 4.340 -2.150 0.000 0.228 239 L C 1.705 178.541 176.870 -0.057 0.000 1.153 239 L CA 0.293 55.072 54.840 -0.102 0.000 0.851 239 L CB -0.565 41.439 42.059 -0.091 0.000 0.959 239 L HN 0.184 nan 8.230 nan 0.000 0.451 240 K N -0.057 120.325 120.400 -0.030 0.000 2.358 240 K HA 0.091 3.122 4.320 -2.150 0.000 0.197 240 K C -0.109 176.507 176.600 0.026 0.000 1.025 240 K CA -0.045 56.242 56.287 0.001 0.000 1.104 240 K CB -0.110 32.398 32.500 0.013 0.000 0.855 240 K HN 0.210 nan 8.250 nan 0.000 0.531 241 D N 0.259 120.677 120.400 0.029 0.000 2.488 241 D HA 0.005 3.355 4.640 -2.150 0.000 0.238 241 D C 1.197 177.520 176.300 0.037 0.000 1.138 241 D CA 0.182 54.224 54.000 0.070 0.000 0.873 241 D CB 1.066 41.893 40.800 0.045 0.000 1.183 241 D HN 0.136 nan 8.370 nan 0.000 0.458 242 A N 3.662 126.510 122.820 0.047 0.000 1.858 242 A HA -0.171 2.859 4.320 -2.150 0.000 0.216 242 A C 1.913 179.507 177.584 0.018 0.000 1.190 242 A CA 1.214 53.266 52.037 0.026 0.000 0.617 242 A CB -0.761 18.254 19.000 0.025 0.000 0.827 242 A HN 0.678 nan 8.150 nan 0.000 0.443 243 L N -0.093 121.144 121.223 0.022 0.000 2.017 243 L HA -0.097 2.954 4.340 -2.150 0.000 0.208 243 L C 2.297 179.170 176.870 0.005 0.000 1.073 243 L CA 1.676 56.523 54.840 0.012 0.000 0.745 243 L CB -0.557 41.507 42.059 0.008 0.000 0.894 243 L HN 0.413 nan 8.230 nan 0.000 0.432 244 L N -0.355 120.864 121.223 -0.008 0.000 2.042 244 L HA -0.232 2.818 4.340 -2.150 0.000 0.210 244 L C 2.380 179.248 176.870 -0.003 0.000 1.076 244 L CA 1.490 56.318 54.840 -0.020 0.000 0.749 244 L CB -0.870 41.156 42.059 -0.055 0.000 0.893 244 L HN 0.416 nan 8.230 nan 0.000 0.432 245 N N -0.760 117.937 118.700 -0.004 0.000 2.270 245 N HA -0.154 3.296 4.740 -2.150 0.000 0.181 245 N C 2.095 177.607 175.510 0.003 0.000 1.016 245 N CA 1.450 54.498 53.050 -0.003 0.000 0.870 245 N CB 0.034 38.517 38.487 -0.006 0.000 0.979 245 N HN 0.208 nan 8.380 nan 0.000 0.431 246 S N 1.213 116.918 115.700 0.007 0.000 2.356 246 S HA 0.023 3.203 4.470 -2.150 0.000 0.223 246 S C 2.075 176.687 174.600 0.020 0.000 1.032 246 S CA 0.620 58.825 58.200 0.007 0.000 1.005 246 S CB -0.175 63.029 63.200 0.007 0.000 0.867 246 S HN 0.203 nan 8.310 nan 0.000 0.449 247 L N 0.897 122.148 121.223 0.047 0.000 2.131 247 L HA 0.019 3.069 4.340 -2.150 0.000 0.210 247 L C 2.781 179.738 176.870 0.146 0.000 1.092 247 L CA 1.014 55.922 54.840 0.113 0.000 0.759 247 L CB -0.973 41.171 42.059 0.141 0.000 0.903 247 L HN 0.485 nan 8.230 nan 0.000 0.435 248 G N -0.063 108.778 108.800 0.069 0.000 2.418 248 G HA2 -0.210 2.460 3.960 -2.150 0.000 0.217 248 G HA3 -0.210 2.460 3.960 -2.150 0.000 0.217 248 G C 1.684 176.587 174.900 0.005 0.000 1.158 248 G CA 0.324 45.442 45.100 0.030 0.000 0.771 248 G HN 0.146 nan 8.290 nan 0.000 0.545 249 K N 0.323 120.719 120.400 -0.008 0.000 2.147 249 K HA -0.036 2.995 4.320 -2.150 0.000 0.205 249 K C 2.361 178.924 176.600 -0.063 0.000 1.049 249 K CA 0.710 56.978 56.287 -0.033 0.000 0.936 249 K CB -0.271 32.211 32.500 -0.030 0.000 0.722 249 K HN 0.333 nan 8.250 nan 0.000 0.446 250 R N -0.151 120.303 120.500 -0.076 0.000 2.081 250 R HA -0.133 2.917 4.340 -2.150 0.000 0.235 250 R C 1.211 177.301 176.300 -0.350 0.000 1.131 250 R CA 1.481 57.450 56.100 -0.219 0.000 0.960 250 R CB -0.022 30.113 30.300 -0.275 0.000 0.856 250 R HN 0.188 nan 8.270 nan 0.000 0.436 251 Y N -0.333 119.895 120.300 -0.119 0.000 2.458 251 Y HA 0.201 3.464 4.550 -2.146 0.000 0.256 251 Y C 0.221 175.974 175.900 -0.245 0.000 1.159 251 Y CA -0.178 57.799 58.100 -0.205 0.000 1.261 251 Y CB 0.304 38.534 38.460 -0.383 0.000 1.119 251 Y HN 0.164 nan 8.280 nan 0.000 0.524 252 N N 1.227 119.889 118.700 -0.064 0.000 2.738 252 N HA -0.204 3.246 4.740 -2.150 0.000 0.249 252 N C -1.235 174.206 175.510 -0.114 0.000 1.047 252 N CA 0.530 53.535 53.050 -0.076 0.000 0.707 252 N CB -0.668 37.781 38.487 -0.064 0.000 0.937 252 N HN 0.116 nan 8.380 nan 0.000 0.545 253 K N -0.417 119.900 120.400 -0.138 0.000 2.395 253 K HA 0.497 3.527 4.320 -2.150 0.000 0.247 253 K C 0.431 176.975 176.600 -0.094 0.000 0.973 253 K CA -0.343 55.835 56.287 -0.181 0.000 0.828 253 K CB 1.136 33.397 32.500 -0.400 0.000 1.272 253 K HN 0.305 nan 8.250 nan 0.000 0.439 254 T N -2.131 112.383 114.554 -0.067 0.000 2.788 254 T HA 0.272 3.332 4.350 -2.150 0.000 0.287 254 T C 1.400 176.083 174.700 -0.027 0.000 1.007 254 T CA -0.009 62.069 62.100 -0.036 0.000 1.005 254 T CB 0.974 69.829 68.868 -0.022 0.000 1.012 254 T HN 0.511 nan 8.240 nan 0.000 0.530 255 A N 0.846 123.652 122.820 -0.023 0.000 1.969 255 A HA 0.217 3.248 4.320 -2.150 0.000 0.218 255 A C 2.635 180.207 177.584 -0.019 0.000 1.169 255 A CA 1.634 53.657 52.037 -0.023 0.000 0.635 255 A CB -1.527 17.451 19.000 -0.037 0.000 0.810 255 A HN 1.213 nan 8.150 nan 0.000 0.445 256 A N -0.407 122.401 122.820 -0.019 0.000 1.883 256 A HA -0.249 2.781 4.320 -2.150 0.000 0.217 256 A C 2.116 179.708 177.584 0.014 0.000 1.186 256 A CA 1.752 53.785 52.037 -0.008 0.000 0.624 256 A CB -0.625 18.373 19.000 -0.003 0.000 0.822 256 A HN 0.649 nan 8.150 nan 0.000 0.444 257 Q N -0.743 119.067 119.800 0.015 0.000 2.124 257 Q HA -0.100 2.950 4.340 -2.150 0.000 0.202 257 Q C 1.993 178.061 176.000 0.113 0.000 0.977 257 Q CA 1.129 56.957 55.803 0.042 0.000 0.850 257 Q CB -0.243 28.502 28.738 0.013 0.000 0.901 257 Q HN 0.602 nan 8.270 nan 0.000 0.429 258 I N 0.609 121.231 120.570 0.087 0.000 2.179 258 I HA -0.203 2.677 4.170 -2.150 0.000 0.242 258 I C 2.543 178.724 176.117 0.107 0.000 1.088 258 I CA 1.232 62.606 61.300 0.123 0.000 1.357 258 I CB -1.348 36.690 38.000 0.063 0.000 1.051 258 I HN 0.185 nan 8.210 nan 0.000 0.409 259 V N -0.824 119.131 119.914 0.068 0.000 2.515 259 V HA -0.176 2.654 4.120 -2.150 0.000 0.250 259 V C 2.293 178.475 176.094 0.147 0.000 1.058 259 V CA 1.315 63.680 62.300 0.107 0.000 1.064 259 V CB -0.872 30.978 31.823 0.045 0.000 0.675 259 V HN 0.298 nan 8.190 nan 0.000 0.461 260 L N -0.236 121.027 121.223 0.066 0.000 2.072 260 L HA 0.001 3.051 4.340 -2.150 0.000 0.205 260 L C 2.892 179.723 176.870 -0.064 0.000 1.079 260 L CA 1.754 56.598 54.840 0.006 0.000 0.752 260 L CB -0.615 41.421 42.059 -0.037 0.000 0.906 260 L HN 0.321 nan 8.230 nan 0.000 0.436 261 R N 0.534 120.984 120.500 -0.083 0.000 2.091 261 R HA -0.238 2.812 4.340 -2.150 0.000 0.238 261 R C 2.193 178.416 176.300 -0.128 0.000 1.136 261 R CA 1.626 57.588 56.100 -0.231 0.000 0.959 261 R CB -0.885 29.191 30.300 -0.374 0.000 0.856 261 R HN 0.243 nan 8.270 nan 0.000 0.437 262 F N 1.210 121.084 119.950 -0.128 0.000 2.043 262 F HA -0.254 2.987 4.527 -2.144 0.000 0.297 262 F C 1.758 177.513 175.800 -0.076 0.000 1.121 262 F CA 2.098 60.045 58.000 -0.087 0.000 1.199 262 F CB -0.734 38.242 39.000 -0.040 0.000 0.968 262 F HN 0.111 nan 8.300 nan 0.000 0.478 263 N N 1.102 119.595 118.700 -0.346 0.000 2.142 263 N HA -0.150 3.300 4.740 -2.150 0.000 0.186 263 N C 2.101 177.438 175.510 -0.288 0.000 1.023 263 N CA 1.914 54.706 53.050 -0.429 0.000 0.852 263 N CB -0.580 37.812 38.487 -0.157 0.000 0.998 263 N HN 0.650 nan 8.380 nan 0.000 0.424 264 I N -0.795 119.658 120.570 -0.196 0.000 2.493 264 I HA -0.148 2.732 4.170 -2.150 0.000 0.254 264 I C 2.086 178.107 176.117 -0.160 0.000 1.160 264 I CA 1.259 62.470 61.300 -0.148 0.000 1.445 264 I CB -0.365 37.552 38.000 -0.139 0.000 1.086 264 I HN 0.011 nan 8.210 nan 0.000 0.433 265 Q N 1.926 121.599 119.800 -0.211 0.000 2.369 265 Q HA -0.073 2.977 4.340 -2.150 0.000 0.206 265 Q C 1.759 177.653 176.000 -0.176 0.000 0.963 265 Q CA 0.819 56.512 55.803 -0.183 0.000 0.894 265 Q CB 0.108 28.733 28.738 -0.187 0.000 0.965 265 Q HN 0.689 nan 8.270 nan 0.000 0.475 266 R N -1.909 118.447 120.500 -0.239 0.000 2.507 266 R HA 0.265 3.315 4.340 -2.150 0.000 0.298 266 R C 0.652 176.857 176.300 -0.159 0.000 0.999 266 R CA 0.519 56.488 56.100 -0.218 0.000 1.082 266 R CB 0.261 30.358 30.300 -0.339 0.000 1.246 266 R HN 0.129 nan 8.270 nan 0.000 0.553 267 G N 0.915 109.640 108.800 -0.125 0.000 2.160 267 G HA2 -0.252 2.419 3.960 -2.150 0.000 0.251 267 G HA3 -0.252 2.419 3.960 -2.150 0.000 0.251 267 G C -0.093 174.765 174.900 -0.070 0.000 1.008 267 G CA 0.243 45.295 45.100 -0.080 0.000 0.724 267 G HN 0.210 nan 8.290 nan 0.000 0.514 268 V N 0.947 120.802 119.914 -0.098 0.000 2.394 268 V HA 0.502 3.332 4.120 -2.150 0.000 0.282 268 V C 1.006 177.084 176.094 -0.027 0.000 1.031 268 V CA -0.844 61.416 62.300 -0.066 0.000 0.881 268 V CB 1.780 33.538 31.823 -0.109 0.000 0.982 268 V HN 0.254 nan 8.190 nan 0.000 0.451 269 V N 6.097 126.025 119.914 0.024 0.000 2.637 269 V HA 0.267 3.097 4.120 -2.150 0.000 0.296 269 V C 0.207 176.348 176.094 0.079 0.000 1.046 269 V CA -0.103 62.239 62.300 0.070 0.000 1.066 269 V CB 1.416 33.310 31.823 0.118 0.000 0.968 269 V HN 0.759 nan 8.190 nan 0.000 0.483 270 V N 4.194 124.154 119.914 0.076 0.000 2.555 270 V HA 0.687 3.518 4.120 -2.150 0.000 0.302 270 V C -0.193 175.951 176.094 0.084 0.000 1.038 270 V CA -0.647 61.701 62.300 0.081 0.000 0.887 270 V CB 1.660 33.513 31.823 0.050 0.000 0.991 270 V HN 0.799 nan 8.190 nan 0.000 0.434 271 I N 1.251 121.885 120.570 0.107 0.000 2.997 271 I HA 0.516 3.396 4.170 -2.150 0.000 0.329 271 I C -2.435 173.764 176.117 0.137 0.000 1.367 271 I CA -1.893 59.456 61.300 0.083 0.000 0.902 271 I CB 1.055 39.094 38.000 0.066 0.000 2.104 271 I HN 0.416 nan 8.210 nan 0.000 0.581 272 P HA -0.041 nan 4.420 nan 0.000 0.264 272 P C -0.556 176.818 177.300 0.123 0.000 1.193 272 P CA 0.204 63.388 63.100 0.139 0.000 0.763 272 P CB 1.134 32.920 31.700 0.144 0.000 0.810 273 K N 2.534 122.979 120.400 0.075 0.000 2.185 273 K HA 0.437 3.468 4.320 -2.150 0.000 0.269 273 K C -1.057 175.530 176.600 -0.022 0.000 0.987 273 K CA -0.445 55.851 56.287 0.015 0.000 0.865 273 K CB 0.843 33.312 32.500 -0.053 0.000 1.090 273 K HN 0.460 nan 8.250 nan 0.000 0.450 274 S N 4.877 120.587 115.700 0.017 0.000 2.562 274 S HA 0.464 3.644 4.470 -2.150 0.000 0.274 274 S C -0.712 174.052 174.600 0.273 0.000 1.160 274 S CA -0.637 57.595 58.200 0.054 0.000 0.933 274 S CB 0.448 63.694 63.200 0.078 0.000 1.100 274 S HN 0.588 nan 8.310 nan 0.000 0.468 275 F N 3.090 123.015 119.950 -0.041 0.000 2.684 275 F HA 0.324 3.558 4.527 -2.156 0.000 0.298 275 F C 1.131 176.909 175.800 -0.036 0.000 1.120 275 F CA -0.623 57.348 58.000 -0.049 0.000 1.332 275 F CB 0.435 39.400 39.000 -0.058 0.000 0.986 275 F HN 0.486 nan 8.300 nan 0.000 0.524 276 N N 1.825 120.615 118.700 0.151 0.000 2.408 276 N HA 0.092 3.542 4.740 -2.150 0.000 0.280 276 N C 0.800 176.348 175.510 0.062 0.000 1.002 276 N CA -0.219 52.881 53.050 0.082 0.000 0.907 276 N CB 1.849 40.372 38.487 0.060 0.000 1.161 276 N HN 0.186 nan 8.380 nan 0.000 0.488 277 L N 4.954 126.201 121.223 0.041 0.000 1.978 277 L HA -0.184 2.866 4.340 -2.150 0.000 0.218 277 L C 1.707 178.607 176.870 0.051 0.000 1.075 277 L CA 2.135 56.995 54.840 0.034 0.000 0.767 277 L CB -0.616 41.456 42.059 0.021 0.000 0.890 277 L HN 0.637 nan 8.230 nan 0.000 0.434 278 E N -0.388 119.841 120.200 0.048 0.000 2.051 278 E HA -0.168 2.892 4.350 -2.150 0.000 0.192 278 E C 2.336 178.978 176.600 0.071 0.000 0.991 278 E CA 1.515 57.947 56.400 0.054 0.000 0.799 278 E CB -0.242 29.481 29.700 0.040 0.000 0.748 278 E HN 0.448 nan 8.360 nan 0.000 0.449 279 R N 0.051 120.592 120.500 0.068 0.000 2.115 279 R HA -0.001 3.049 4.340 -2.150 0.000 0.230 279 R C 2.356 178.730 176.300 0.123 0.000 1.111 279 R CA 0.933 57.081 56.100 0.079 0.000 0.976 279 R CB -0.335 30.000 30.300 0.058 0.000 0.870 279 R HN 0.228 nan 8.270 nan 0.000 0.445 280 I N 1.075 121.720 120.570 0.124 0.000 2.226 280 I HA -0.306 2.575 4.170 -2.150 0.000 0.245 280 I C 2.088 178.383 176.117 0.298 0.000 1.100 280 I CA 1.548 62.949 61.300 0.168 0.000 1.374 280 I CB -0.173 37.866 38.000 0.064 0.000 1.057 280 I HN 0.131 nan 8.210 nan 0.000 0.413 281 K N 0.418 120.946 120.400 0.214 0.000 2.062 281 K HA -0.214 2.816 4.320 -2.150 0.000 0.205 281 K C 2.064 178.797 176.600 0.221 0.000 1.051 281 K CA 1.359 57.784 56.287 0.231 0.000 0.941 281 K CB -0.193 32.397 32.500 0.151 0.000 0.719 281 K HN 0.318 nan 8.250 nan 0.000 0.440 282 E N 1.294 121.587 120.200 0.155 0.000 2.085 282 E HA -0.225 2.836 4.350 -2.150 0.000 0.194 282 E C 1.427 178.094 176.600 0.112 0.000 0.994 282 E CA 1.303 57.768 56.400 0.109 0.000 0.801 282 E CB 0.056 29.800 29.700 0.073 0.000 0.743 282 E HN 0.205 nan 8.360 nan 0.000 0.453 283 N N -0.197 118.599 118.700 0.161 0.000 2.381 283 N HA -0.129 3.321 4.740 -2.150 0.000 0.182 283 N C 1.229 176.794 175.510 0.092 0.000 1.025 283 N CA 0.677 53.812 53.050 0.143 0.000 0.888 283 N CB -0.296 38.323 38.487 0.221 0.000 0.965 283 N HN 0.246 nan 8.380 nan 0.000 0.438 284 F N 1.632 121.552 119.950 -0.050 0.000 2.664 284 F HA 0.129 3.354 4.527 -2.171 0.000 0.296 284 F C 0.557 176.269 175.800 -0.147 0.000 1.125 284 F CA 0.214 58.080 58.000 -0.222 0.000 1.444 284 F CB 0.195 39.050 39.000 -0.242 0.000 1.114 284 F HN -0.148 nan 8.300 nan 0.000 0.576 285 Q N 2.317 122.086 119.800 -0.052 0.000 3.184 285 Q HA 0.164 3.214 4.340 -2.150 0.000 0.288 285 Q C 0.608 176.531 176.000 -0.128 0.000 1.412 285 Q CA 0.342 56.102 55.803 -0.071 0.000 0.991 285 Q CB -0.901 27.862 28.738 0.041 0.000 1.688 285 Q HN 0.704 nan 8.270 nan 0.000 0.554 286 I N -4.558 115.732 120.570 -0.468 0.000 3.621 286 I HA 0.288 3.168 4.170 -2.150 0.000 0.325 286 I C -0.324 175.296 176.117 -0.828 0.000 1.554 286 I CA -0.249 60.768 61.300 -0.473 0.000 1.053 286 I CB 0.120 37.762 38.000 -0.597 0.000 1.302 286 I HN -0.102 nan 8.210 nan 0.000 0.518 287 F N 1.560 121.381 119.950 -0.216 0.000 2.706 287 F HA 0.187 3.416 4.527 -2.164 0.000 0.313 287 F C 1.462 177.204 175.800 -0.098 0.000 1.096 287 F CA -0.417 57.446 58.000 -0.229 0.000 1.219 287 F CB 0.214 39.049 39.000 -0.275 0.000 1.051 287 F HN 0.185 nan 8.300 nan 0.000 0.568 288 D N 0.485 120.981 120.400 0.160 0.000 2.395 288 D HA 0.100 3.450 4.640 -2.150 0.000 0.226 288 D C 0.025 176.506 176.300 0.301 0.000 1.146 288 D CA 0.139 54.257 54.000 0.195 0.000 0.830 288 D CB -0.572 40.329 40.800 0.168 0.000 0.958 288 D HN 0.239 nan 8.370 nan 0.000 0.501 289 F N -1.272 118.651 119.950 -0.046 0.000 2.842 289 F HA 0.588 3.826 4.527 -2.147 0.000 0.319 289 F C -1.831 173.885 175.800 -0.139 0.000 1.159 289 F CA -1.306 56.654 58.000 -0.066 0.000 0.902 289 F CB 0.720 39.663 39.000 -0.096 0.000 1.311 289 F HN -0.115 nan 8.300 nan 0.000 0.453 290 S N 1.046 116.564 115.700 -0.303 0.000 2.556 290 S HA 0.810 3.990 4.470 -2.150 0.000 0.271 290 S C -1.585 172.856 174.600 -0.264 0.000 1.135 290 S CA -0.986 56.966 58.200 -0.414 0.000 0.858 290 S CB 1.765 64.855 63.200 -0.184 0.000 1.114 290 S HN 0.925 nan 8.310 nan 0.000 0.468 291 L N 2.711 123.788 121.223 -0.243 0.000 2.334 291 L HA 0.492 3.542 4.340 -2.150 0.000 0.277 291 L C 1.175 178.069 176.870 0.040 0.000 1.075 291 L CA -0.644 54.155 54.840 -0.068 0.000 0.804 291 L CB 1.428 43.468 42.059 -0.031 0.000 1.174 291 L HN 0.996 nan 8.230 nan 0.000 0.438 292 T N -1.826 112.806 114.554 0.129 0.000 2.802 292 T HA 0.079 3.139 4.350 -2.150 0.000 0.305 292 T C 0.921 175.664 174.700 0.071 0.000 1.053 292 T CA -0.522 61.638 62.100 0.101 0.000 1.058 292 T CB 0.803 69.741 68.868 0.117 0.000 0.988 292 T HN 0.679 nan 8.240 nan 0.000 0.539 293 E N 0.217 120.449 120.200 0.053 0.000 2.110 293 E HA -0.168 2.893 4.350 -2.150 0.000 0.193 293 E C 2.022 178.652 176.600 0.051 0.000 0.988 293 E CA 1.170 57.597 56.400 0.044 0.000 0.804 293 E CB -0.118 29.600 29.700 0.030 0.000 0.745 293 E HN 0.800 nan 8.360 nan 0.000 0.458 294 E N 1.435 121.665 120.200 0.049 0.000 2.077 294 E HA -0.195 2.865 4.350 -2.150 0.000 0.193 294 E C 1.674 178.304 176.600 0.049 0.000 0.989 294 E CA 1.361 57.787 56.400 0.043 0.000 0.800 294 E CB 0.056 29.780 29.700 0.039 0.000 0.746 294 E HN 0.282 nan 8.360 nan 0.000 0.452 295 E N -0.731 119.511 120.200 0.070 0.000 2.106 295 E HA -0.146 2.914 4.350 -2.150 0.000 0.192 295 E C 2.005 178.641 176.600 0.061 0.000 0.984 295 E CA 0.996 57.440 56.400 0.074 0.000 0.806 295 E CB -0.099 29.677 29.700 0.128 0.000 0.750 295 E HN 0.275 nan 8.360 nan 0.000 0.458 296 M N 0.835 120.491 119.600 0.094 0.000 2.159 296 M HA -0.160 3.031 4.480 -2.150 0.000 0.263 296 M C 1.896 178.278 176.300 0.137 0.000 1.063 296 M CA 1.622 57.021 55.300 0.165 0.000 1.110 296 M CB -0.555 32.138 32.600 0.154 0.000 1.374 296 M HN -0.001 nan 8.290 nan 0.000 0.411 297 K N -0.339 120.108 120.400 0.078 0.000 2.103 297 K HA -0.118 2.912 4.320 -2.150 0.000 0.204 297 K C 1.567 178.174 176.600 0.011 0.000 1.052 297 K CA 0.956 57.274 56.287 0.051 0.000 0.945 297 K CB -0.055 32.467 32.500 0.036 0.000 0.722 297 K HN 0.269 nan 8.250 nan 0.000 0.443 298 D N 1.017 121.416 120.400 -0.003 0.000 2.149 298 D HA -0.069 3.282 4.640 -2.150 0.000 0.201 298 D C 1.869 178.123 176.300 -0.077 0.000 0.972 298 D CA 0.941 54.926 54.000 -0.024 0.000 0.835 298 D CB 0.022 40.817 40.800 -0.008 0.000 0.966 298 D HN 0.169 nan 8.370 nan 0.000 0.476 299 I N 0.925 121.403 120.570 -0.153 0.000 2.252 299 I HA -0.163 2.717 4.170 -2.150 0.000 0.245 299 I C 2.440 178.301 176.117 -0.426 0.000 1.102 299 I CA 0.789 61.876 61.300 -0.354 0.000 1.385 299 I CB -0.070 37.558 38.000 -0.620 0.000 1.064 299 I HN -0.089 nan 8.210 nan 0.000 0.414 300 E N 1.290 121.319 120.200 -0.285 0.000 2.153 300 E HA -0.192 2.868 4.350 -2.150 0.000 0.194 300 E C 2.180 178.757 176.600 -0.039 0.000 0.988 300 E CA 1.273 57.632 56.400 -0.068 0.000 0.811 300 E CB 0.048 29.831 29.700 0.137 0.000 0.746 300 E HN 0.460 nan 8.360 nan 0.000 0.466 301 A N 0.569 123.364 122.820 -0.042 0.000 2.216 301 A HA -0.063 2.967 4.320 -2.150 0.000 0.214 301 A C 2.081 179.657 177.584 -0.013 0.000 1.160 301 A CA 0.427 52.450 52.037 -0.022 0.000 0.725 301 A CB -0.400 18.589 19.000 -0.018 0.000 0.784 301 A HN 0.213 nan 8.150 nan 0.000 0.472 302 L N -0.403 120.814 121.223 -0.009 0.000 2.478 302 L HA -0.028 3.022 4.340 -2.150 0.000 0.223 302 L C 0.848 177.780 176.870 0.104 0.000 1.140 302 L CA -0.256 54.624 54.840 0.066 0.000 0.842 302 L CB -0.655 41.476 42.059 0.121 0.000 0.953 302 L HN 0.364 nan 8.230 nan 0.000 0.452 303 N N 1.574 120.307 118.700 0.056 0.000 2.294 303 N HA -0.124 3.326 4.740 -2.150 0.000 0.263 303 N C 0.645 176.157 175.510 0.003 0.000 1.281 303 N CA 0.920 53.997 53.050 0.045 0.000 0.846 303 N CB 0.541 39.011 38.487 -0.028 0.000 1.061 303 N HN 0.110 nan 8.380 nan 0.000 0.478 304 K N 2.066 122.473 120.400 0.011 0.000 2.373 304 K HA 0.143 3.173 4.320 -2.150 0.000 0.200 304 K C -0.174 176.430 176.600 0.007 0.000 1.054 304 K CA -0.322 55.932 56.287 -0.056 0.000 1.065 304 K CB 0.203 32.584 32.500 -0.197 0.000 0.886 304 K HN 0.576 nan 8.250 nan 0.000 0.546 305 N N 1.060 119.820 118.700 0.100 0.000 2.747 305 N HA -0.142 3.308 4.740 -2.150 0.000 0.249 305 N C -1.346 174.318 175.510 0.257 0.000 1.107 305 N CA 0.649 53.824 53.050 0.209 0.000 0.707 305 N CB -0.821 37.706 38.487 0.067 0.000 1.054 305 N HN -0.075 nan 8.380 nan 0.000 0.555 306 V N 1.176 121.183 119.914 0.154 0.000 2.444 306 V HA 0.379 3.209 4.120 -2.150 0.000 0.294 306 V C 0.589 176.441 176.094 -0.404 0.000 1.022 306 V CA -0.721 61.501 62.300 -0.131 0.000 0.850 306 V CB 2.051 33.761 31.823 -0.189 0.000 0.992 306 V HN 0.055 nan 8.190 nan 0.000 0.426 307 R N 3.081 123.216 120.500 -0.609 0.000 2.410 307 R HA 0.449 3.500 4.340 -2.150 0.000 0.288 307 R C 0.224 176.281 176.300 -0.403 0.000 1.051 307 R CA -0.259 55.388 56.100 -0.755 0.000 1.021 307 R CB 1.048 30.824 30.300 -0.873 0.000 1.032 307 R HN 0.667 nan 8.270 nan 0.000 0.481 308 F N 0.566 120.443 119.950 -0.121 0.000 2.416 308 F HA 0.028 3.264 4.527 -2.152 0.000 0.296 308 F C 0.798 176.544 175.800 -0.090 0.000 1.099 308 F CA 0.132 58.086 58.000 -0.077 0.000 1.427 308 F CB 0.775 39.753 39.000 -0.037 0.000 1.079 308 F HN 0.141 nan 8.300 nan 0.000 0.536 309 V N 0.901 120.895 119.914 0.133 0.000 2.257 309 V HA 0.135 2.965 4.120 -2.150 0.000 0.269 309 V C 0.195 176.378 176.094 0.149 0.000 1.040 309 V CA -0.313 62.122 62.300 0.225 0.000 0.813 309 V CB 0.790 32.896 31.823 0.471 0.000 1.065 309 V HN 0.215 nan 8.190 nan 0.000 0.457 310 E N 3.391 123.689 120.200 0.163 0.000 2.216 310 E HA 0.233 3.293 4.350 -2.150 0.000 0.192 310 E C 0.572 177.455 176.600 0.472 0.000 0.973 310 E CA 0.140 56.685 56.400 0.241 0.000 0.851 310 E CB 0.255 30.035 29.700 0.134 0.000 0.804 310 E HN 0.619 nan 8.360 nan 0.000 0.477 311 L N 1.201 122.605 121.223 0.301 0.000 3.634 311 L HA -0.261 2.789 4.340 -2.150 0.000 0.423 311 L C 0.969 177.891 176.870 0.087 0.000 1.253 311 L CA -0.346 54.590 54.840 0.159 0.000 0.885 311 L CB -1.829 40.460 42.059 0.384 0.000 1.789 311 L HN 0.242 nan 8.230 nan 0.000 0.904 312 L N -0.410 120.833 121.223 0.033 0.000 2.189 312 L HA -0.228 2.822 4.340 -2.150 0.000 0.214 312 L C 2.668 179.440 176.870 -0.164 0.000 1.097 312 L CA 1.950 56.757 54.840 -0.055 0.000 0.764 312 L CB -0.479 41.571 42.059 -0.015 0.000 0.900 312 L HN 0.701 nan 8.230 nan 0.000 0.436 313 M N -2.061 117.361 119.600 -0.296 0.000 2.629 313 M HA -0.165 3.025 4.480 -2.150 0.000 0.257 313 M C 0.596 176.656 176.300 -0.400 0.000 1.071 313 M CA 1.558 56.629 55.300 -0.382 0.000 1.077 313 M CB -0.625 31.643 32.600 -0.553 0.000 1.423 313 M HN 0.325 nan 8.290 nan 0.000 0.508 314 W N 2.246 123.451 121.300 -0.158 0.000 2.467 314 W HA 0.316 3.685 4.660 -2.152 0.000 0.369 314 W C 1.599 177.988 176.519 -0.217 0.000 0.938 314 W CA -0.501 56.785 57.345 -0.097 0.000 1.845 314 W CB -0.710 28.724 29.460 -0.043 0.000 1.167 314 W HN 0.457 nan 8.180 nan 0.000 0.558 315 R N 1.154 121.444 120.500 -0.349 0.000 2.241 315 R HA -0.117 2.933 4.340 -2.150 0.000 0.224 315 R C 0.965 177.158 176.300 -0.180 0.000 1.101 315 R CA 1.882 57.407 56.100 -0.959 0.000 0.995 315 R CB -0.635 29.250 30.300 -0.692 0.000 0.870 315 R HN 0.060 nan 8.270 nan 0.000 0.463 316 D N -0.188 120.255 120.400 0.071 0.000 2.354 316 D HA -0.122 3.229 4.640 -2.150 0.000 0.209 316 D C 0.309 176.737 176.300 0.213 0.000 1.015 316 D CA -0.029 54.083 54.000 0.186 0.000 0.867 316 D CB -0.533 40.400 40.800 0.221 0.000 0.933 316 D HN 0.230 nan 8.370 nan 0.000 0.520 317 H N 2.022 121.108 119.070 0.028 0.000 2.886 317 H HA 0.068 3.335 4.556 -2.148 0.000 0.329 317 H C -1.543 173.742 175.328 -0.071 0.000 1.044 317 H CA -1.005 54.871 56.048 -0.286 0.000 1.456 317 H CB 1.707 31.050 29.762 -0.698 0.000 1.464 317 H HN -0.187 nan 8.280 nan 0.000 0.573 318 P HA -0.167 nan 4.420 nan 0.000 0.217 318 P C 0.646 178.033 177.300 0.145 0.000 1.148 318 P CA 1.327 64.436 63.100 0.016 0.000 0.834 318 P CB 0.392 32.027 31.700 -0.109 0.000 0.783 319 E N -2.384 118.014 120.200 0.330 0.000 2.437 319 E HA 0.013 3.074 4.350 -2.150 0.000 0.189 319 E C -0.001 176.543 176.600 -0.094 0.000 1.054 319 E CA -0.499 55.916 56.400 0.026 0.000 0.874 319 E CB -0.739 28.885 29.700 -0.126 0.000 1.011 319 E HN 0.351 nan 8.360 nan 0.000 0.474 320 Y N 3.806 124.043 120.300 -0.105 0.000 2.802 320 Y HA -0.049 3.213 4.550 -2.148 0.000 0.333 320 Y C -1.269 174.450 175.900 -0.302 0.000 1.244 320 Y CA -1.250 56.698 58.100 -0.253 0.000 1.558 320 Y CB 0.842 39.174 38.460 -0.213 0.000 1.233 320 Y HN -0.016 nan 8.280 nan 0.000 0.547 321 P HA -0.030 nan 4.420 nan 0.000 0.245 321 P C 0.581 177.621 177.300 -0.434 0.000 1.203 321 P CA 0.982 63.708 63.100 -0.623 0.000 0.792 321 P CB 0.042 31.391 31.700 -0.584 0.000 0.997 322 F N -1.304 118.127 119.950 -0.864 0.000 2.732 322 F HA 0.107 3.342 4.527 -2.153 0.000 0.303 322 F C 2.329 178.056 175.800 -0.123 0.000 1.110 322 F CA -0.444 57.264 58.000 -0.488 0.000 1.355 322 F CB -0.339 38.333 39.000 -0.546 0.000 1.081 322 F HN -0.015 nan 8.300 nan 0.000 0.565 323 H N 0.062 119.254 119.070 0.203 0.000 2.343 323 H HA -0.001 3.266 4.556 -2.149 0.000 0.303 323 H C 0.612 176.024 175.328 0.139 0.000 1.068 323 H CA 0.744 56.940 56.048 0.246 0.000 1.359 323 H CB -0.277 29.625 29.762 0.233 0.000 1.402 323 H HN 0.128 nan 8.280 nan 0.000 0.515 324 D N 0.727 121.248 120.400 0.202 0.000 2.360 324 D HA -0.057 3.293 4.640 -2.150 0.000 0.242 324 D C 1.439 177.810 176.300 0.119 0.000 1.184 324 D CA -0.015 54.043 54.000 0.096 0.000 0.930 324 D CB 1.141 41.927 40.800 -0.022 0.000 1.161 324 D HN 0.303 nan 8.370 nan 0.000 0.447 325 E N -0.045 120.222 120.200 0.111 0.000 2.118 325 E HA -0.173 2.887 4.350 -2.150 0.000 0.195 325 E C -0.247 176.534 176.600 0.301 0.000 0.992 325 E CA 1.253 57.774 56.400 0.201 0.000 0.804 325 E CB 0.186 30.033 29.700 0.245 0.000 0.741 325 E HN 0.583 nan 8.360 nan 0.000 0.458 326 Y N 0.000 120.313 120.300 0.022 0.000 2.660 326 Y HA 0.000 3.259 4.550 -2.152 0.000 0.201 326 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 326 Y CB 0.000 38.448 38.460 -0.021 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758