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 3dop_1_B 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 0.000 176.296 176.300 -0.007 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 3 L N 0.866 122.098 121.223 0.013 0.000 2.362 3 L HA 0.828 5.164 4.340 -0.006 0.000 0.271 3 L C 0.047 176.885 176.870 -0.054 0.000 1.002 3 L CA -0.715 54.138 54.840 0.021 0.000 0.818 3 L CB 1.988 44.152 42.059 0.176 0.000 1.298 3 L HN 0.550 nan 8.230 nan 0.000 0.420 4 S N 0.431 115.951 115.700 -0.299 0.000 2.651 4 S HA 0.685 5.151 4.470 -0.006 0.000 0.279 4 S C 0.504 174.601 174.600 -0.838 0.000 1.148 4 S CA -0.133 57.826 58.200 -0.401 0.000 0.837 4 S CB 1.783 64.885 63.200 -0.163 0.000 1.138 4 S HN 0.677 nan 8.310 nan 0.000 0.478 5 A N 1.061 123.502 122.820 -0.632 0.000 1.940 5 A HA 0.184 4.500 4.320 -0.006 0.000 0.219 5 A C 2.213 179.809 177.584 0.019 0.000 1.176 5 A CA 2.045 53.834 52.037 -0.412 0.000 0.631 5 A CB -1.527 17.471 19.000 -0.003 0.000 0.814 5 A HN 1.481 nan 8.150 nan 0.000 0.446 6 A N -1.765 121.033 122.820 -0.037 0.000 1.970 6 A HA 0.295 4.611 4.320 -0.006 0.000 0.216 6 A C 1.367 178.879 177.584 -0.119 0.000 1.170 6 A CA 1.365 53.392 52.037 -0.018 0.000 0.645 6 A CB -0.207 18.785 19.000 -0.015 0.000 0.816 6 A HN 0.720 nan 8.150 nan 0.000 0.447 7 S N 0.304 115.899 115.700 -0.176 0.000 2.775 7 S HA 0.478 4.944 4.470 -0.006 0.000 0.277 7 S C -0.555 173.903 174.600 -0.238 0.000 1.156 7 S CA -0.597 57.464 58.200 -0.233 0.000 1.081 7 S CB 0.185 63.307 63.200 -0.131 0.000 1.054 7 S HN 0.564 nan 8.310 nan 0.000 0.482 8 H N 2.879 121.840 119.070 -0.182 0.000 3.074 8 H HA 0.404 4.956 4.556 -0.006 0.000 0.227 8 H C -0.429 174.866 175.328 -0.054 0.000 1.365 8 H CA -0.687 55.267 56.048 -0.157 0.000 1.078 8 H CB -0.272 29.322 29.762 -0.281 0.000 2.347 8 H HN 0.371 nan 8.280 nan 0.000 0.567 9 R N 1.874 122.310 120.500 -0.107 0.000 2.349 9 R HA 0.525 4.861 4.340 -0.006 0.000 0.299 9 R C 0.261 176.541 176.300 -0.033 0.000 1.027 9 R CA -0.613 55.444 56.100 -0.071 0.000 0.958 9 R CB 1.888 32.131 30.300 -0.096 0.000 1.047 9 R HN 0.421 nan 8.270 nan 0.000 0.468 10 I N -0.134 120.418 120.570 -0.029 0.000 2.603 10 I HA 0.593 4.759 4.170 -0.006 0.000 0.300 10 I C -2.392 173.713 176.117 -0.021 0.000 1.017 10 I CA -3.146 58.142 61.300 -0.019 0.000 1.098 10 I CB 2.173 40.167 38.000 -0.010 0.000 1.279 10 I HN 0.394 nan 8.210 nan 0.000 0.437 11 P HA 0.208 nan 4.420 nan 0.000 0.268 11 P C -1.071 176.236 177.300 0.012 0.000 1.205 11 P CA 0.083 63.185 63.100 0.003 0.000 0.771 11 P CB 1.198 32.899 31.700 0.001 0.000 0.858 12 L N 2.116 123.357 121.223 0.030 0.000 2.334 12 L HA 0.233 4.569 4.340 -0.006 0.000 0.273 12 L C 1.965 178.863 176.870 0.046 0.000 1.013 12 L CA -0.553 54.315 54.840 0.047 0.000 0.816 12 L CB 1.550 43.656 42.059 0.080 0.000 1.278 12 L HN 0.371 nan 8.230 nan 0.000 0.431 13 S N -0.823 114.906 115.700 0.048 0.000 2.493 13 S HA -0.175 4.292 4.470 -0.006 0.000 0.243 13 S C 0.916 175.551 174.600 0.058 0.000 0.991 13 S CA 1.244 59.471 58.200 0.045 0.000 0.957 13 S CB -0.437 62.791 63.200 0.046 0.000 0.756 13 S HN 0.828 nan 8.310 nan 0.000 0.521 14 D N -0.323 120.120 120.400 0.072 0.000 2.342 14 D HA 0.297 4.934 4.640 -0.006 0.000 0.221 14 D C 1.341 177.676 176.300 0.058 0.000 1.101 14 D CA 0.409 54.456 54.000 0.078 0.000 0.837 14 D CB -0.398 40.460 40.800 0.097 0.000 0.938 14 D HN 0.534 nan 8.370 nan 0.000 0.508 15 G N -0.102 108.726 108.800 0.047 0.000 2.195 15 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.246 15 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.246 15 G C 0.355 175.278 174.900 0.039 0.000 0.984 15 G CA -0.048 45.073 45.100 0.035 0.000 0.633 15 G HN 0.418 nan 8.290 nan 0.000 0.525 16 N N 0.420 119.154 118.700 0.056 0.000 2.476 16 N HA 0.700 5.436 4.740 -0.006 0.000 0.287 16 N C 0.367 175.925 175.510 0.079 0.000 1.262 16 N CA 0.620 53.716 53.050 0.077 0.000 0.980 16 N CB 1.350 39.903 38.487 0.109 0.000 1.163 16 N HN 0.816 nan 8.380 nan 0.000 0.592 17 S N -0.977 114.786 115.700 0.105 0.000 2.618 17 S HA 0.685 5.151 4.470 -0.006 0.000 0.277 17 S C -0.829 173.772 174.600 0.001 0.000 1.138 17 S CA -0.883 57.342 58.200 0.042 0.000 0.844 17 S CB 1.635 64.842 63.200 0.012 0.000 1.127 17 S HN 0.528 nan 8.310 nan 0.000 0.474 18 I N 1.059 121.511 120.570 -0.196 0.000 2.569 18 I HA 0.520 4.687 4.170 -0.006 0.000 0.290 18 I C -3.015 172.872 176.117 -0.383 0.000 1.088 18 I CA -2.770 58.135 61.300 -0.658 0.000 1.047 18 I CB 2.558 40.084 38.000 -0.790 0.000 1.237 18 I HN 0.438 nan 8.210 nan 0.000 0.421 19 P HA 0.152 nan 4.420 nan 0.000 0.267 19 P C 0.749 178.171 177.300 0.204 0.000 1.209 19 P CA 0.245 63.375 63.100 0.049 0.000 0.763 19 P CB 0.657 32.466 31.700 0.181 0.000 0.816 20 I N 3.690 124.428 120.570 0.280 0.000 2.800 20 I HA -0.107 4.059 4.170 -0.006 0.000 0.266 20 I C 0.721 176.949 176.117 0.185 0.000 1.249 20 I CA 1.077 62.493 61.300 0.194 0.000 1.458 20 I CB 0.074 38.174 38.000 0.167 0.000 1.093 20 I HN 0.299 nan 8.210 nan 0.000 0.466 21 I N -0.191 120.527 120.570 0.247 0.000 2.619 21 I HA 0.597 4.763 4.170 -0.006 0.000 0.292 21 I C -0.220 176.023 176.117 0.209 0.000 1.100 21 I CA -0.536 60.854 61.300 0.149 0.000 1.043 21 I CB 1.662 39.674 38.000 0.020 0.000 1.239 21 I HN -0.085 nan 8.210 nan 0.000 0.420 22 G N 5.942 114.769 108.800 0.045 0.000 2.680 22 G HA2 0.557 4.513 3.960 -0.006 0.000 0.290 22 G HA3 0.557 4.513 3.960 -0.006 0.000 0.290 22 G C -2.132 172.871 174.900 0.171 0.000 1.355 22 G CA -0.761 44.284 45.100 -0.091 0.000 0.903 22 G HN 0.549 nan 8.290 nan 0.000 0.474 23 L N 1.524 122.861 121.223 0.190 0.000 2.264 23 L HA 0.699 5.035 4.340 -0.006 0.000 0.289 23 L C 0.831 177.774 176.870 0.121 0.000 1.044 23 L CA -0.235 54.675 54.840 0.117 0.000 0.807 23 L CB 0.789 42.781 42.059 -0.111 0.000 1.192 23 L HN 0.643 nan 8.230 nan 0.000 0.425 24 G N 2.157 111.035 108.800 0.130 0.000 2.442 24 G HA2 0.387 4.343 3.960 -0.006 0.000 0.249 24 G HA3 0.387 4.343 3.960 -0.006 0.000 0.249 24 G C 0.490 175.492 174.900 0.170 0.000 1.263 24 G CA 0.285 45.477 45.100 0.155 0.000 0.846 24 G HN 0.807 nan 8.290 nan 0.000 0.555 25 T N -1.320 113.387 114.554 0.256 0.000 3.145 25 T HA 0.151 4.497 4.350 -0.006 0.000 0.281 25 T C 0.116 174.909 174.700 0.155 0.000 1.003 25 T CA -0.424 61.863 62.100 0.311 0.000 0.901 25 T CB -0.263 68.858 68.868 0.422 0.000 1.112 25 T HN 0.394 nan 8.240 nan 0.000 0.535 26 Y N 2.469 122.621 120.300 -0.246 0.000 2.425 26 Y HA 0.557 5.102 4.550 -0.007 0.000 0.331 26 Y C -0.042 175.607 175.900 -0.418 0.000 1.157 26 Y CA -0.579 57.156 58.100 -0.607 0.000 1.372 26 Y CB 0.795 38.628 38.460 -1.045 0.000 1.253 26 Y HN 0.226 nan 8.280 nan 0.000 0.536 27 S N 4.932 119.866 115.700 -1.277 0.000 2.566 27 S HA 0.164 4.630 4.470 -0.006 0.000 0.273 27 S C -1.364 172.690 174.600 -0.910 0.000 1.157 27 S CA -0.957 56.685 58.200 -0.929 0.000 0.938 27 S CB 0.735 63.623 63.200 -0.519 0.000 1.087 27 S HN 0.811 nan 8.310 nan 0.000 0.474 28 E N 4.835 124.680 120.200 -0.591 0.000 2.757 28 E HA -0.002 4.344 4.350 -0.006 0.000 0.238 28 E C -1.688 174.817 176.600 -0.159 0.000 1.057 28 E CA -0.957 55.281 56.400 -0.269 0.000 0.952 28 E CB 0.481 30.142 29.700 -0.065 0.000 0.934 28 E HN 0.288 nan 8.360 nan 0.000 0.518 29 P HA -0.258 nan 4.420 nan 0.000 0.214 29 P C 0.739 178.040 177.300 0.002 0.000 1.169 29 P CA 1.318 64.403 63.100 -0.024 0.000 0.908 29 P CB 0.184 31.903 31.700 0.032 0.000 0.791 30 K N -0.336 120.076 120.400 0.020 0.000 2.362 30 K HA -0.064 4.252 4.320 -0.006 0.000 0.202 30 K C 1.509 178.119 176.600 0.017 0.000 1.045 30 K CA 1.717 58.019 56.287 0.026 0.000 0.936 30 K CB -0.712 31.811 32.500 0.038 0.000 0.747 30 K HN 0.338 nan 8.250 nan 0.000 0.467 31 S N -1.725 113.979 115.700 0.006 0.000 2.847 31 S HA 0.117 4.583 4.470 -0.006 0.000 0.254 31 S C 0.238 174.841 174.600 0.005 0.000 1.039 31 S CA -0.693 57.511 58.200 0.006 0.000 1.113 31 S CB 0.519 63.722 63.200 0.006 0.000 1.092 31 S HN -0.089 nan 8.310 nan 0.000 0.620 32 T N 5.874 120.431 114.554 0.005 0.000 2.749 32 T HA 0.501 4.847 4.350 -0.006 0.000 0.287 32 T C -2.663 172.057 174.700 0.033 0.000 0.970 32 T CA -1.199 60.921 62.100 0.033 0.000 0.980 32 T CB 1.277 70.177 68.868 0.052 0.000 0.924 32 T HN 0.247 nan 8.240 nan 0.000 0.456 33 P HA 0.138 nan 4.420 nan 0.000 0.268 33 P C -0.334 176.965 177.300 -0.002 0.000 1.204 33 P CA -0.563 62.543 63.100 0.011 0.000 0.768 33 P CB 0.671 32.373 31.700 0.005 0.000 0.842 34 K N 1.614 122.015 120.400 0.001 0.000 2.485 34 K HA 0.207 4.524 4.320 -0.006 0.000 0.277 34 K C 1.608 178.186 176.600 -0.036 0.000 0.990 34 K CA 0.882 57.169 56.287 -0.000 0.000 0.994 34 K CB -0.597 31.916 32.500 0.023 0.000 0.906 34 K HN 0.884 nan 8.250 nan 0.000 0.488 35 G N 0.997 109.757 108.800 -0.066 0.000 2.253 35 G HA2 -0.390 3.566 3.960 -0.006 0.000 0.251 35 G HA3 -0.390 3.566 3.960 -0.006 0.000 0.251 35 G C 1.178 175.964 174.900 -0.190 0.000 0.998 35 G CA 0.895 45.931 45.100 -0.107 0.000 0.621 35 G HN 0.658 nan 8.290 nan 0.000 0.524 36 A N -0.166 122.528 122.820 -0.209 0.000 1.908 36 A HA -0.017 4.300 4.320 -0.006 0.000 0.218 36 A C 2.764 179.895 177.584 -0.756 0.000 1.181 36 A CA 2.739 54.571 52.037 -0.341 0.000 0.627 36 A CB -1.235 17.651 19.000 -0.189 0.000 0.818 36 A HN 1.600 nan 8.150 nan 0.000 0.445 37 C N -0.862 117.965 119.300 -0.787 0.000 2.446 37 C HA 0.152 4.608 4.460 -0.006 0.000 0.277 37 C C 3.159 177.844 174.990 -0.509 0.000 1.275 37 C CA 1.154 59.612 59.018 -0.933 0.000 1.727 37 C CB -1.353 26.157 27.740 -0.384 0.000 2.010 37 C HN 0.689 nan 8.230 nan 0.000 0.486 38 A N -0.109 122.509 122.820 -0.336 0.000 1.908 38 A HA -0.151 4.165 4.320 -0.006 0.000 0.218 38 A C 2.313 179.770 177.584 -0.211 0.000 1.181 38 A CA 2.693 54.595 52.037 -0.225 0.000 0.627 38 A CB -1.388 17.514 19.000 -0.164 0.000 0.818 38 A HN 0.631 nan 8.150 nan 0.000 0.445 39 T N -0.075 114.340 114.554 -0.233 0.000 2.746 39 T HA -0.092 4.254 4.350 -0.006 0.000 0.267 39 T C 2.243 176.823 174.700 -0.200 0.000 1.039 39 T CA 1.666 63.655 62.100 -0.185 0.000 1.142 39 T CB -0.272 68.497 68.868 -0.166 0.000 0.866 39 T HN 0.484 nan 8.240 nan 0.000 0.444 40 S N 0.779 116.295 115.700 -0.306 0.000 2.383 40 S HA -0.048 4.418 4.470 -0.006 0.000 0.227 40 S C 2.294 176.777 174.600 -0.195 0.000 1.026 40 S CA 0.624 58.673 58.200 -0.252 0.000 0.981 40 S CB -0.364 62.617 63.200 -0.366 0.000 0.818 40 S HN 0.270 nan 8.310 nan 0.000 0.472 41 V N 1.926 121.725 119.914 -0.192 0.000 2.427 41 V HA -0.146 3.971 4.120 -0.006 0.000 0.248 41 V C 2.255 178.280 176.094 -0.116 0.000 1.051 41 V CA 1.503 63.725 62.300 -0.130 0.000 1.048 41 V CB -0.490 31.278 31.823 -0.091 0.000 0.666 41 V HN 0.411 nan 8.190 nan 0.000 0.456 42 K N -0.299 120.034 120.400 -0.112 0.000 2.057 42 K HA -0.124 4.192 4.320 -0.006 0.000 0.207 42 K C 2.087 178.641 176.600 -0.076 0.000 1.049 42 K CA 1.334 57.572 56.287 -0.081 0.000 0.931 42 K CB -0.343 32.111 32.500 -0.076 0.000 0.714 42 K HN 0.322 nan 8.250 nan 0.000 0.440 43 V N 1.285 121.142 119.914 -0.094 0.000 2.358 43 V HA -0.245 3.872 4.120 -0.006 0.000 0.246 43 V C 2.330 178.364 176.094 -0.099 0.000 1.047 43 V CA 1.985 64.239 62.300 -0.077 0.000 1.035 43 V CB -0.595 31.184 31.823 -0.072 0.000 0.658 43 V HN 0.353 nan 8.190 nan 0.000 0.452 44 A N 0.066 122.765 122.820 -0.201 0.000 1.883 44 A HA -0.198 4.118 4.320 -0.006 0.000 0.217 44 A C 2.170 179.696 177.584 -0.097 0.000 1.186 44 A CA 2.042 53.858 52.037 -0.368 0.000 0.624 44 A CB -0.578 17.969 19.000 -0.755 0.000 0.822 44 A HN 0.507 nan 8.150 nan 0.000 0.444 45 I N -0.188 120.346 120.570 -0.059 0.000 2.286 45 I HA -0.235 3.931 4.170 -0.006 0.000 0.248 45 I C 1.723 177.838 176.117 -0.003 0.000 1.115 45 I CA 1.458 62.761 61.300 0.006 0.000 1.392 45 I CB -0.468 37.537 38.000 0.007 0.000 1.065 45 I HN 0.243 nan 8.210 nan 0.000 0.418 46 D N 0.342 120.732 120.400 -0.016 0.000 2.178 46 D HA -0.120 4.516 4.640 -0.006 0.000 0.202 46 D C 2.187 178.486 176.300 -0.001 0.000 0.974 46 D CA 1.321 55.319 54.000 -0.004 0.000 0.841 46 D CB -0.232 40.565 40.800 -0.004 0.000 0.953 46 D HN 0.248 nan 8.370 nan 0.000 0.478 47 T N -1.189 113.355 114.554 -0.016 0.000 2.951 47 T HA 0.146 4.492 4.350 -0.006 0.000 0.268 47 T C 1.560 176.121 174.700 -0.233 0.000 1.073 47 T CA 1.344 63.423 62.100 -0.035 0.000 1.134 47 T CB 0.262 69.151 68.868 0.036 0.000 0.884 47 T HN 0.360 nan 8.240 nan 0.000 0.479 48 G N -0.558 108.081 108.800 -0.269 0.000 2.485 48 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.181 48 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.181 48 G C -0.119 174.588 174.900 -0.322 0.000 0.999 48 G CA -0.791 44.114 45.100 -0.325 0.000 0.721 48 G HN 0.416 nan 8.290 nan 0.000 0.486 49 Y N 1.174 121.152 120.300 -0.535 0.000 2.597 49 Y HA 0.505 5.051 4.550 -0.006 0.000 0.336 49 Y C 1.707 177.644 175.900 0.062 0.000 1.216 49 Y CA 0.305 58.329 58.100 -0.126 0.000 1.463 49 Y CB 0.629 39.047 38.460 -0.070 0.000 1.303 49 Y HN -0.004 nan 8.280 nan 0.000 0.576 50 R N 1.111 121.826 120.500 0.358 0.000 2.549 50 R HA 0.086 4.422 4.340 -0.006 0.000 0.361 50 R C -0.833 175.700 176.300 0.388 0.000 0.969 50 R CA -0.124 56.146 56.100 0.283 0.000 1.158 50 R CB 0.045 30.455 30.300 0.182 0.000 1.456 50 R HN 0.796 nan 8.270 nan 0.000 0.540 51 H N -0.199 119.065 119.070 0.324 0.000 2.689 51 H HA 0.550 5.102 4.556 -0.007 0.000 0.346 51 H C -1.085 174.456 175.328 0.356 0.000 1.037 51 H CA -0.610 55.644 56.048 0.344 0.000 1.234 51 H CB 1.334 31.228 29.762 0.220 0.000 1.572 51 H HN -0.105 nan 8.280 nan 0.000 0.524 52 I N 4.289 125.258 120.570 0.665 0.000 2.499 52 I HA 0.124 4.291 4.170 -0.006 0.000 0.288 52 I C -0.995 175.396 176.117 0.457 0.000 1.048 52 I CA -0.581 60.979 61.300 0.433 0.000 1.062 52 I CB 2.156 40.399 38.000 0.405 0.000 1.238 52 I HN 0.628 nan 8.210 nan 0.000 0.426 53 D N 4.235 124.802 120.400 0.279 0.000 2.256 53 D HA 0.740 5.376 4.640 -0.006 0.000 0.240 53 D C -0.181 176.304 176.300 0.309 0.000 1.062 53 D CA -0.086 54.055 54.000 0.236 0.000 0.832 53 D CB 1.526 42.451 40.800 0.209 0.000 1.135 53 D HN 0.702 nan 8.370 nan 0.000 0.484 54 G N 1.201 110.125 108.800 0.207 0.000 2.749 54 G HA2 0.812 4.768 3.960 -0.006 0.000 0.300 54 G HA3 0.812 4.768 3.960 -0.006 0.000 0.300 54 G C -1.653 173.141 174.900 -0.177 0.000 1.352 54 G CA -0.434 44.820 45.100 0.256 0.000 0.789 54 G HN 0.776 nan 8.290 nan 0.000 0.509 55 A N -1.848 120.702 122.820 -0.451 0.000 2.582 55 A HA 0.548 4.864 4.320 -0.006 0.000 0.297 55 A C -0.157 177.289 177.584 -0.230 0.000 1.059 55 A CA -0.290 51.444 52.037 -0.505 0.000 0.705 55 A CB 0.540 18.877 19.000 -1.105 0.000 1.279 55 A HN 1.483 nan 8.150 nan 0.000 0.404 56 Y N 2.571 122.817 120.300 -0.090 0.000 2.193 56 Y HA -0.229 4.317 4.550 -0.007 0.000 0.285 56 Y C 1.948 177.835 175.900 -0.021 0.000 1.166 56 Y CA 2.813 60.911 58.100 -0.003 0.000 1.181 56 Y CB -0.106 38.381 38.460 0.045 0.000 0.976 56 Y HN 0.679 nan 8.280 nan 0.000 0.520 57 I N -3.011 117.526 120.570 -0.054 0.000 3.083 57 I HA -0.209 3.957 4.170 -0.006 0.000 0.273 57 I C 1.043 177.211 176.117 0.084 0.000 1.297 57 I CA 0.903 62.131 61.300 -0.120 0.000 1.452 57 I CB -0.766 37.023 38.000 -0.351 0.000 1.078 57 I HN 0.051 nan 8.210 nan 0.000 0.484 58 Y N 2.078 122.372 120.300 -0.010 0.000 2.561 58 Y HA 0.020 4.567 4.550 -0.006 0.000 0.291 58 Y C 1.341 177.261 175.900 0.033 0.000 1.141 58 Y CA -0.332 57.853 58.100 0.142 0.000 1.303 58 Y CB -0.541 38.048 38.460 0.215 0.000 1.015 58 Y HN 0.417 nan 8.280 nan 0.000 0.547 59 Q N -0.582 119.249 119.800 0.051 0.000 2.324 59 Q HA -0.244 4.092 4.340 -0.006 0.000 0.200 59 Q C 0.013 176.037 176.000 0.041 0.000 0.645 59 Q CA 1.342 57.128 55.803 -0.029 0.000 1.377 59 Q CB -2.483 26.268 28.738 0.021 0.000 1.486 59 Q HN 0.731 nan 8.270 nan 0.000 0.796 60 N N -1.031 117.683 118.700 0.023 0.000 2.241 60 N HA 0.127 4.863 4.740 -0.006 0.000 0.238 60 N C 0.871 176.247 175.510 -0.223 0.000 1.244 60 N CA 0.360 53.320 53.050 -0.150 0.000 0.880 60 N CB 0.190 38.647 38.487 -0.050 0.000 1.179 60 N HN 0.260 nan 8.380 nan 0.000 0.513 61 E N 0.699 120.858 120.200 -0.068 0.000 2.204 61 E HA -0.268 4.078 4.350 -0.006 0.000 0.195 61 E C 1.218 177.758 176.600 -0.100 0.000 0.990 61 E CA 1.454 57.837 56.400 -0.028 0.000 0.821 61 E CB -0.130 29.621 29.700 0.084 0.000 0.750 61 E HN 0.780 nan 8.360 nan 0.000 0.477 62 H N -0.969 118.080 119.070 -0.034 0.000 2.423 62 H HA 0.064 4.616 4.556 -0.006 0.000 0.297 62 H C 1.692 176.983 175.328 -0.062 0.000 1.075 62 H CA 1.195 57.217 56.048 -0.044 0.000 1.342 62 H CB -0.188 29.558 29.762 -0.028 0.000 1.395 62 H HN 0.187 nan 8.280 nan 0.000 0.530 63 E N 0.768 120.571 120.200 -0.661 0.000 2.150 63 E HA -0.093 4.253 4.350 -0.006 0.000 0.193 63 E C 2.224 178.690 176.600 -0.223 0.000 0.985 63 E CA 1.050 57.220 56.400 -0.383 0.000 0.814 63 E CB 0.134 29.578 29.700 -0.427 0.000 0.752 63 E HN 0.381 nan 8.360 nan 0.000 0.466 64 V N 0.750 120.541 119.914 -0.205 0.000 2.307 64 V HA -0.182 3.934 4.120 -0.006 0.000 0.245 64 V C 2.383 178.360 176.094 -0.194 0.000 1.045 64 V CA 1.993 64.195 62.300 -0.164 0.000 1.024 64 V CB -0.911 30.814 31.823 -0.164 0.000 0.651 64 V HN 0.378 nan 8.190 nan 0.000 0.449 65 G N -0.616 108.057 108.800 -0.212 0.000 2.422 65 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.218 65 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.218 65 G C 1.448 176.279 174.900 -0.115 0.000 1.146 65 G CA 0.892 45.882 45.100 -0.182 0.000 0.769 65 G HN 0.570 nan 8.290 nan 0.000 0.547 66 E N 0.490 120.636 120.200 -0.091 0.000 2.051 66 E HA -0.056 4.290 4.350 -0.006 0.000 0.192 66 E C 2.945 179.503 176.600 -0.071 0.000 0.991 66 E CA 0.961 57.323 56.400 -0.064 0.000 0.799 66 E CB -0.210 29.460 29.700 -0.049 0.000 0.748 66 E HN 0.400 nan 8.360 nan 0.000 0.449 67 A N 1.110 123.877 122.820 -0.088 0.000 1.877 67 A HA -0.183 4.134 4.320 -0.006 0.000 0.216 67 A C 2.212 179.758 177.584 -0.062 0.000 1.186 67 A CA 1.182 53.172 52.037 -0.079 0.000 0.620 67 A CB -0.655 18.289 19.000 -0.094 0.000 0.822 67 A HN 0.146 nan 8.150 nan 0.000 0.443 68 I N -0.944 119.584 120.570 -0.070 0.000 2.127 68 I HA -0.294 3.872 4.170 -0.006 0.000 0.241 68 I C 2.836 178.923 176.117 -0.050 0.000 1.075 68 I CA 1.611 62.879 61.300 -0.054 0.000 1.334 68 I CB -0.403 37.550 38.000 -0.078 0.000 1.040 68 I HN 0.309 nan 8.210 nan 0.000 0.405 69 R N 0.386 120.848 120.500 -0.063 0.000 2.081 69 R HA -0.227 4.109 4.340 -0.006 0.000 0.235 69 R C 2.246 178.524 176.300 -0.036 0.000 1.131 69 R CA 1.690 57.760 56.100 -0.050 0.000 0.960 69 R CB -0.349 29.919 30.300 -0.054 0.000 0.856 69 R HN 0.446 nan 8.270 nan 0.000 0.436 70 E N 0.836 121.013 120.200 -0.037 0.000 2.077 70 E HA -0.188 4.159 4.350 -0.006 0.000 0.193 70 E C 1.517 178.103 176.600 -0.023 0.000 0.989 70 E CA 1.098 57.480 56.400 -0.030 0.000 0.800 70 E CB 0.239 29.918 29.700 -0.035 0.000 0.746 70 E HN 0.008 nan 8.360 nan 0.000 0.452 71 K N 0.343 120.729 120.400 -0.023 0.000 2.211 71 K HA -0.067 4.250 4.320 -0.006 0.000 0.203 71 K C 2.038 178.634 176.600 -0.007 0.000 1.050 71 K CA 0.743 57.022 56.287 -0.014 0.000 0.945 71 K CB -0.103 32.391 32.500 -0.010 0.000 0.732 71 K HN 0.371 nan 8.250 nan 0.000 0.451 72 I N 0.350 120.914 120.570 -0.010 0.000 2.406 72 I HA -0.161 4.005 4.170 -0.006 0.000 0.249 72 I C 2.336 178.450 176.117 -0.005 0.000 1.122 72 I CA 0.677 61.974 61.300 -0.005 0.000 1.431 72 I CB -0.321 37.673 38.000 -0.010 0.000 1.087 72 I HN -0.022 nan 8.210 nan 0.000 0.424 73 A N 1.655 124.468 122.820 -0.011 0.000 1.883 73 A HA -0.241 4.075 4.320 -0.006 0.000 0.217 73 A C 2.097 179.677 177.584 -0.006 0.000 1.186 73 A CA 1.997 54.028 52.037 -0.009 0.000 0.624 73 A CB -0.788 18.204 19.000 -0.013 0.000 0.822 73 A HN 0.640 nan 8.150 nan 0.000 0.444 74 E N -0.925 119.271 120.200 -0.007 0.000 2.512 74 E HA 0.292 4.639 4.350 -0.006 0.000 0.195 74 E C 1.017 177.617 176.600 -0.000 0.000 1.083 74 E CA 0.482 56.880 56.400 -0.004 0.000 0.873 74 E CB -0.621 29.075 29.700 -0.006 0.000 0.897 74 E HN 0.850 nan 8.360 nan 0.000 0.514 75 G N 2.156 110.956 108.800 0.001 0.000 2.155 75 G HA2 -0.417 3.539 3.960 -0.006 0.000 0.257 75 G HA3 -0.417 3.539 3.960 -0.006 0.000 0.257 75 G C 0.974 175.879 174.900 0.008 0.000 0.983 75 G CA 0.713 45.816 45.100 0.005 0.000 0.676 75 G HN 0.344 nan 8.290 nan 0.000 0.528 76 K N 0.218 120.623 120.400 0.007 0.000 2.147 76 K HA 0.210 4.526 4.320 -0.006 0.000 0.205 76 K C 1.265 177.876 176.600 0.017 0.000 1.049 76 K CA 2.058 58.352 56.287 0.011 0.000 0.936 76 K CB -0.063 32.442 32.500 0.008 0.000 0.722 76 K HN 1.388 nan 8.250 nan 0.000 0.446 77 V N -2.944 116.981 119.914 0.018 0.000 3.188 77 V HA 0.572 4.688 4.120 -0.006 0.000 0.305 77 V C -1.104 175.005 176.094 0.024 0.000 1.232 77 V CA -1.384 60.931 62.300 0.026 0.000 1.043 77 V CB 1.914 33.758 31.823 0.035 0.000 1.068 77 V HN -0.002 nan 8.190 nan 0.000 0.439 78 R N 0.295 120.814 120.500 0.031 0.000 2.668 78 R HA 0.583 4.920 4.340 -0.006 0.000 0.279 78 R C 0.929 177.254 176.300 0.043 0.000 0.976 78 R CA -0.857 55.263 56.100 0.033 0.000 0.978 78 R CB 1.422 31.743 30.300 0.035 0.000 1.133 78 R HN 0.856 nan 8.270 nan 0.000 0.484 79 R N 1.729 122.253 120.500 0.041 0.000 2.119 79 R HA -0.211 4.125 4.340 -0.006 0.000 0.246 79 R C 0.824 177.177 176.300 0.088 0.000 1.146 79 R CA 2.090 58.215 56.100 0.042 0.000 0.962 79 R CB -0.124 30.203 30.300 0.044 0.000 0.863 79 R HN 0.668 nan 8.270 nan 0.000 0.442 80 E N 0.215 120.480 120.200 0.109 0.000 2.409 80 E HA -0.095 4.251 4.350 -0.006 0.000 0.198 80 E C 0.983 177.650 176.600 0.111 0.000 1.024 80 E CA 1.208 57.685 56.400 0.128 0.000 0.861 80 E CB -0.047 29.710 29.700 0.095 0.000 0.788 80 E HN 0.456 nan 8.360 nan 0.000 0.521 81 D N -0.077 120.377 120.400 0.091 0.000 2.333 81 D HA 0.005 4.641 4.640 -0.006 0.000 0.208 81 D C 0.291 176.666 176.300 0.125 0.000 0.984 81 D CA 0.349 54.402 54.000 0.088 0.000 0.873 81 D CB 0.480 41.317 40.800 0.062 0.000 0.935 81 D HN 0.136 nan 8.370 nan 0.000 0.521 82 I N 0.888 121.538 120.570 0.133 0.000 2.385 82 I HA 0.212 4.379 4.170 -0.006 0.000 0.294 82 I C -0.399 175.858 176.117 0.233 0.000 0.988 82 I CA -0.729 60.676 61.300 0.175 0.000 1.265 82 I CB 1.070 39.140 38.000 0.117 0.000 1.388 82 I HN -0.226 nan 8.210 nan 0.000 0.480 83 F N 7.982 128.011 119.950 0.132 0.000 2.403 83 F HA 0.370 4.894 4.527 -0.004 0.000 0.355 83 F C -1.024 174.886 175.800 0.183 0.000 1.119 83 F CA -0.707 57.350 58.000 0.096 0.000 1.007 83 F CB 0.813 39.800 39.000 -0.022 0.000 1.194 83 F HN 0.335 nan 8.300 nan 0.000 0.443 84 Y N 6.528 126.783 120.300 -0.074 0.000 2.352 84 Y HA 0.527 5.074 4.550 -0.005 0.000 0.339 84 Y C -1.085 174.786 175.900 -0.049 0.000 0.992 84 Y CA -1.518 56.608 58.100 0.043 0.000 1.100 84 Y CB 1.163 39.610 38.460 -0.021 0.000 1.192 84 Y HN 0.741 nan 8.280 nan 0.000 0.458 85 C N 6.325 125.154 119.300 -0.786 0.000 2.298 85 C HA 0.931 5.387 4.460 -0.006 0.000 0.323 85 C C 0.421 174.913 174.990 -0.830 0.000 1.284 85 C CA 0.107 58.814 59.018 -0.518 0.000 1.577 85 C CB -0.844 26.908 27.740 0.019 0.000 2.249 85 C HN 1.098 nan 8.230 nan 0.000 0.497 86 G N 4.369 112.966 108.800 -0.339 0.000 2.537 86 G HA2 0.725 4.681 3.960 -0.006 0.000 0.323 86 G HA3 0.725 4.681 3.960 -0.006 0.000 0.323 86 G C -1.598 173.309 174.900 0.012 0.000 1.207 86 G CA -0.551 44.558 45.100 0.016 0.000 0.976 86 G HN 0.820 nan 8.290 nan 0.000 0.487 87 K N -0.224 120.155 120.400 -0.035 0.000 2.468 87 K HA 0.366 4.682 4.320 -0.006 0.000 0.252 87 K C -1.648 174.801 176.600 -0.252 0.000 0.932 87 K CA -0.874 55.248 56.287 -0.274 0.000 0.794 87 K CB 2.900 35.325 32.500 -0.125 0.000 1.241 87 K HN 0.301 nan 8.250 nan 0.000 0.428 88 L N 3.529 124.482 121.223 -0.450 0.000 2.261 88 L HA 0.281 4.617 4.340 -0.006 0.000 0.289 88 L C -0.406 176.534 176.870 0.118 0.000 1.059 88 L CA -0.151 54.607 54.840 -0.138 0.000 0.816 88 L CB 0.259 42.178 42.059 -0.234 0.000 1.191 88 L HN 0.660 nan 8.230 nan 0.000 0.431 89 W N 5.270 126.550 121.300 -0.033 0.000 2.150 89 W HA 0.243 4.899 4.660 -0.008 0.000 0.341 89 W C 0.996 177.428 176.519 -0.145 0.000 1.276 89 W CA -0.320 56.979 57.345 -0.078 0.000 1.238 89 W CB 1.328 30.751 29.460 -0.062 0.000 1.128 89 W HN 0.830 nan 8.180 nan 0.000 0.581 90 A N 1.884 123.769 122.820 -1.559 0.000 1.958 90 A HA -0.319 3.997 4.320 -0.006 0.000 0.221 90 A C 1.849 178.724 177.584 -1.182 0.000 1.178 90 A CA 2.829 53.724 52.037 -1.903 0.000 0.642 90 A CB -1.490 15.779 19.000 -2.884 0.000 0.816 90 A HN 0.757 nan 8.150 nan 0.000 0.453 91 T N -3.016 111.068 114.554 -0.784 0.000 3.163 91 T HA 0.019 4.365 4.350 -0.006 0.000 0.260 91 T C 0.501 175.132 174.700 -0.115 0.000 1.156 91 T CA 1.206 63.175 62.100 -0.219 0.000 1.072 91 T CB -0.523 68.387 68.868 0.070 0.000 0.937 91 T HN 0.519 nan 8.240 nan 0.000 0.528 92 N N 0.091 118.734 118.700 -0.095 0.000 2.416 92 N HA 0.262 4.998 4.740 -0.006 0.000 0.267 92 N C 0.584 176.165 175.510 0.118 0.000 1.294 92 N CA -0.393 52.673 53.050 0.028 0.000 0.891 92 N CB 0.115 38.650 38.487 0.080 0.000 1.238 92 N HN 0.523 nan 8.380 nan 0.000 0.508 93 H N -0.817 118.180 119.070 -0.121 0.000 2.535 93 H HA 0.124 4.676 4.556 -0.007 0.000 0.273 93 H C 0.173 175.470 175.328 -0.051 0.000 0.983 93 H CA -0.043 55.957 56.048 -0.081 0.000 1.238 93 H CB 0.689 30.397 29.762 -0.090 0.000 1.412 93 H HN 0.005 nan 8.280 nan 0.000 0.562 94 V N 3.142 123.071 119.914 0.024 0.000 2.557 94 V HA -0.095 4.021 4.120 -0.006 0.000 0.301 94 V C -1.239 174.866 176.094 0.018 0.000 1.026 94 V CA -0.521 61.774 62.300 -0.007 0.000 1.137 94 V CB 1.118 32.894 31.823 -0.080 0.000 0.917 94 V HN 0.179 nan 8.190 nan 0.000 0.484 95 P HA -0.201 nan 4.420 nan 0.000 0.217 95 P C 1.444 178.748 177.300 0.008 0.000 1.162 95 P CA 1.281 64.392 63.100 0.019 0.000 0.901 95 P CB 0.215 31.932 31.700 0.028 0.000 0.793 96 E N -1.381 118.824 120.200 0.007 0.000 2.171 96 E HA -0.176 4.171 4.350 -0.006 0.000 0.197 96 E C 1.887 178.485 176.600 -0.005 0.000 0.997 96 E CA 1.416 57.816 56.400 0.001 0.000 0.810 96 E CB -0.908 28.794 29.700 0.003 0.000 0.738 96 E HN 0.352 nan 8.360 nan 0.000 0.467 97 M N -0.737 118.862 119.600 -0.003 0.000 2.541 97 M HA -0.009 4.468 4.480 -0.006 0.000 0.252 97 M C 1.730 178.035 176.300 0.009 0.000 1.125 97 M CA 0.109 55.408 55.300 -0.002 0.000 1.091 97 M CB 0.392 32.989 32.600 -0.005 0.000 1.420 97 M HN -0.031 nan 8.290 nan 0.000 0.486 98 V N 0.742 120.665 119.914 0.015 0.000 2.233 98 V HA -0.324 3.793 4.120 -0.006 0.000 0.247 98 V C 2.408 178.513 176.094 0.019 0.000 1.050 98 V CA 2.240 64.561 62.300 0.036 0.000 1.010 98 V CB -0.719 31.114 31.823 0.016 0.000 0.637 98 V HN 0.501 nan 8.190 nan 0.000 0.444 99 R N 0.308 120.795 120.500 -0.021 0.000 2.081 99 R HA -0.136 4.201 4.340 -0.006 0.000 0.235 99 R C -0.072 176.190 176.300 -0.064 0.000 1.131 99 R CA 1.803 57.870 56.100 -0.056 0.000 0.960 99 R CB -1.253 29.013 30.300 -0.056 0.000 0.856 99 R HN 0.429 nan 8.270 nan 0.000 0.436 100 P HA -0.068 nan 4.420 nan 0.000 0.218 100 P C 0.727 177.986 177.300 -0.068 0.000 1.148 100 P CA 1.548 64.617 63.100 -0.052 0.000 0.822 100 P CB 0.051 31.728 31.700 -0.037 0.000 0.784 101 T N -0.277 114.249 114.554 -0.046 0.000 2.812 101 T HA -0.099 4.247 4.350 -0.006 0.000 0.264 101 T C 1.625 176.283 174.700 -0.069 0.000 1.042 101 T CA 0.796 62.867 62.100 -0.047 0.000 1.140 101 T CB -0.854 68.040 68.868 0.043 0.000 0.870 101 T HN 0.006 nan 8.240 nan 0.000 0.445 102 L N 1.692 122.850 121.223 -0.110 0.000 2.083 102 L HA -0.002 4.334 4.340 -0.006 0.000 0.209 102 L C 2.151 178.884 176.870 -0.227 0.000 1.083 102 L CA 1.760 56.399 54.840 -0.334 0.000 0.752 102 L CB -0.730 41.005 42.059 -0.540 0.000 0.899 102 L HN 0.249 nan 8.230 nan 0.000 0.433 103 E N -0.671 119.436 120.200 -0.154 0.000 2.150 103 E HA -0.249 4.098 4.350 -0.006 0.000 0.193 103 E C 2.239 178.780 176.600 -0.098 0.000 0.985 103 E CA 0.978 57.310 56.400 -0.114 0.000 0.814 103 E CB -0.213 29.435 29.700 -0.086 0.000 0.752 103 E HN 0.475 nan 8.360 nan 0.000 0.466 104 R N 0.685 121.116 120.500 -0.115 0.000 2.081 104 R HA -0.128 4.208 4.340 -0.006 0.000 0.235 104 R C 2.107 178.356 176.300 -0.085 0.000 1.131 104 R CA 1.744 57.768 56.100 -0.126 0.000 0.960 104 R CB -0.266 29.892 30.300 -0.236 0.000 0.856 104 R HN 0.027 nan 8.270 nan 0.000 0.436 105 T N 1.296 115.802 114.554 -0.079 0.000 2.833 105 T HA -0.048 4.298 4.350 -0.006 0.000 0.269 105 T C 1.678 176.376 174.700 -0.004 0.000 1.054 105 T CA 1.152 63.269 62.100 0.028 0.000 1.135 105 T CB -0.024 68.890 68.868 0.077 0.000 0.869 105 T HN 0.197 nan 8.240 nan 0.000 0.466 106 L N 0.097 121.285 121.223 -0.058 0.000 2.156 106 L HA 0.016 4.352 4.340 -0.006 0.000 0.208 106 L C 2.839 179.681 176.870 -0.047 0.000 1.095 106 L CA 1.090 55.890 54.840 -0.067 0.000 0.770 106 L CB -0.403 41.607 42.059 -0.081 0.000 0.914 106 L HN 0.135 nan 8.230 nan 0.000 0.439 107 R N -0.457 120.023 120.500 -0.033 0.000 2.075 107 R HA -0.100 4.236 4.340 -0.006 0.000 0.232 107 R C 2.279 178.582 176.300 0.004 0.000 1.126 107 R CA 1.092 57.181 56.100 -0.018 0.000 0.963 107 R CB -0.460 29.831 30.300 -0.015 0.000 0.858 107 R HN 0.165 nan 8.270 nan 0.000 0.435 108 V N 1.626 121.563 119.914 0.038 0.000 2.343 108 V HA -0.225 3.891 4.120 -0.006 0.000 0.247 108 V C 2.267 178.381 176.094 0.034 0.000 1.051 108 V CA 1.665 64.017 62.300 0.086 0.000 1.036 108 V CB -0.340 31.601 31.823 0.196 0.000 0.654 108 V HN 0.284 nan 8.190 nan 0.000 0.451 109 L N -1.256 119.951 121.223 -0.026 0.000 2.240 109 L HA -0.029 4.308 4.340 -0.006 0.000 0.211 109 L C 1.257 178.073 176.870 -0.091 0.000 1.106 109 L CA 0.733 55.509 54.840 -0.106 0.000 0.793 109 L CB -0.331 41.614 42.059 -0.189 0.000 0.927 109 L HN 0.406 nan 8.230 nan 0.000 0.446 110 Q N 0.145 119.907 119.800 -0.064 0.000 2.481 110 Q HA -0.164 4.172 4.340 -0.006 0.000 0.283 110 Q C -0.806 175.148 176.000 -0.077 0.000 1.292 110 Q CA 0.323 56.093 55.803 -0.056 0.000 0.819 110 Q CB -1.612 27.101 28.738 -0.042 0.000 1.202 110 Q HN 0.421 nan 8.270 nan 0.000 0.446 111 L N -1.097 120.066 121.223 -0.100 0.000 2.309 111 L HA 0.405 4.741 4.340 -0.006 0.000 0.261 111 L C 0.887 177.697 176.870 -0.099 0.000 1.021 111 L CA -0.979 53.781 54.840 -0.134 0.000 0.823 111 L CB 1.240 43.164 42.059 -0.224 0.000 1.366 111 L HN -0.040 nan 8.230 nan 0.000 0.423 112 D N -0.267 120.092 120.400 -0.069 0.000 2.305 112 D HA 0.038 4.674 4.640 -0.006 0.000 0.206 112 D C -0.592 175.780 176.300 0.119 0.000 0.974 112 D CA 1.242 55.269 54.000 0.046 0.000 0.871 112 D CB 0.486 41.371 40.800 0.143 0.000 0.947 112 D HN 0.412 nan 8.370 nan 0.000 0.516 113 Y N -1.500 118.761 120.300 -0.065 0.000 2.689 113 Y HA 0.470 5.015 4.550 -0.008 0.000 0.333 113 Y C -1.056 174.806 175.900 -0.062 0.000 1.208 113 Y CA -1.754 56.296 58.100 -0.083 0.000 1.055 113 Y CB 0.820 39.228 38.460 -0.087 0.000 1.304 113 Y HN -0.245 nan 8.280 nan 0.000 0.455 114 V N -1.359 118.554 119.914 -0.002 0.000 2.715 114 V HA 0.496 4.612 4.120 -0.006 0.000 0.310 114 V C -0.094 176.002 176.094 0.003 0.000 1.054 114 V CA -0.528 61.752 62.300 -0.033 0.000 0.928 114 V CB 2.046 33.887 31.823 0.030 0.000 1.007 114 V HN 0.992 nan 8.190 nan 0.000 0.437 115 D N 1.192 121.476 120.400 -0.193 0.000 2.149 115 D HA 0.080 4.716 4.640 -0.006 0.000 0.201 115 D C 0.106 176.136 176.300 -0.449 0.000 0.972 115 D CA 1.468 55.218 54.000 -0.416 0.000 0.835 115 D CB 0.639 40.816 40.800 -1.039 0.000 0.966 115 D HN 0.413 nan 8.370 nan 0.000 0.476 116 L N -0.046 120.949 121.223 -0.380 0.000 2.464 116 L HA 0.344 4.680 4.340 -0.006 0.000 0.266 116 L C -1.986 174.901 176.870 0.028 0.000 0.965 116 L CA -0.920 53.844 54.840 -0.127 0.000 0.833 116 L CB 2.203 44.252 42.059 -0.018 0.000 1.296 116 L HN -0.217 nan 8.230 nan 0.000 0.405 117 Y N 5.897 126.142 120.300 -0.092 0.000 2.338 117 Y HA 0.730 5.278 4.550 -0.004 0.000 0.333 117 Y C -0.647 175.227 175.900 -0.042 0.000 0.968 117 Y CA -1.215 56.839 58.100 -0.077 0.000 1.123 117 Y CB 1.415 39.821 38.460 -0.090 0.000 1.165 117 Y HN 0.601 nan 8.280 nan 0.000 0.452 118 I N 3.531 123.912 120.570 -0.315 0.000 2.785 118 I HA 0.589 4.755 4.170 -0.006 0.000 0.302 118 I C -0.979 174.962 176.117 -0.292 0.000 1.069 118 I CA -1.218 59.958 61.300 -0.208 0.000 1.045 118 I CB 2.482 40.440 38.000 -0.070 0.000 1.236 118 I HN 0.459 nan 8.210 nan 0.000 0.429 119 I N 3.422 123.896 120.570 -0.160 0.000 2.494 119 I HA 0.035 4.201 4.170 -0.006 0.000 0.289 119 I C 1.354 177.490 176.117 0.033 0.000 1.106 119 I CA 0.347 61.593 61.300 -0.089 0.000 1.369 119 I CB 0.758 38.752 38.000 -0.010 0.000 1.410 119 I HN 0.847 nan 8.210 nan 0.000 0.523 120 E N 5.342 125.583 120.200 0.068 0.000 2.097 120 E HA -0.167 4.179 4.350 -0.006 0.000 0.196 120 E C 0.161 176.883 176.600 0.202 0.000 1.000 120 E CA 1.153 57.650 56.400 0.162 0.000 0.804 120 E CB 0.381 30.266 29.700 0.308 0.000 0.740 120 E HN 0.575 nan 8.360 nan 0.000 0.454 121 V N -4.546 115.447 119.914 0.131 0.000 3.087 121 V HA 0.326 4.442 4.120 -0.006 0.000 0.306 121 V C -2.419 173.684 176.094 0.015 0.000 1.187 121 V CA -1.480 60.827 62.300 0.012 0.000 0.999 121 V CB 1.865 33.504 31.823 -0.306 0.000 1.049 121 V HN -0.135 nan 8.190 nan 0.000 0.431 122 P HA 0.104 nan 4.420 nan 0.000 0.241 122 P C 0.374 177.464 177.300 -0.352 0.000 1.191 122 P CA 0.500 63.297 63.100 -0.505 0.000 0.771 122 P CB 0.241 31.273 31.700 -1.114 0.000 0.929 123 M N 0.504 119.767 119.600 -0.562 0.000 2.146 123 M HA 0.426 4.903 4.480 -0.006 0.000 0.357 123 M C 0.265 176.044 176.300 -0.869 0.000 1.261 123 M CA -0.615 54.121 55.300 -0.941 0.000 1.106 123 M CB 1.499 33.212 32.600 -1.478 0.000 1.612 123 M HN -0.154 nan 8.290 nan 0.000 0.470 124 A N 5.173 127.788 122.820 -0.343 0.000 2.276 124 A HA 0.687 5.003 4.320 -0.006 0.000 0.300 124 A C -0.814 176.829 177.584 0.099 0.000 1.235 124 A CA -0.443 51.405 52.037 -0.315 0.000 0.867 124 A CB 0.199 19.256 19.000 0.095 0.000 1.137 124 A HN 0.849 nan 8.150 nan 0.000 0.527 125 F N 1.213 120.929 119.950 -0.389 0.000 2.450 125 F HA 0.353 4.876 4.527 -0.007 0.000 0.328 125 F C 1.011 176.801 175.800 -0.016 0.000 1.068 125 F CA -1.149 56.777 58.000 -0.123 0.000 1.007 125 F CB 1.339 40.191 39.000 -0.245 0.000 1.251 125 F HN 0.541 nan 8.300 nan 0.000 0.492 126 K N 2.722 123.296 120.400 0.289 0.000 2.511 126 K HA 0.077 4.394 4.320 -0.006 0.000 0.280 126 K C -2.496 174.157 176.600 0.088 0.000 1.008 126 K CA -1.159 55.242 56.287 0.189 0.000 1.050 126 K CB 0.405 33.002 32.500 0.162 0.000 0.889 126 K HN 0.104 nan 8.250 nan 0.000 0.484 127 P HA 0.092 nan 4.420 nan 0.000 0.267 127 P C -0.482 176.837 177.300 0.031 0.000 1.200 127 P CA 0.115 63.193 63.100 -0.036 0.000 0.772 127 P CB 0.939 32.580 31.700 -0.097 0.000 0.855 128 G N 1.116 109.941 108.800 0.042 0.000 2.356 128 G HA2 0.041 3.997 3.960 -0.006 0.000 0.300 128 G HA3 0.041 3.997 3.960 -0.006 0.000 0.300 128 G C -0.220 174.725 174.900 0.076 0.000 1.331 128 G CA -0.370 44.766 45.100 0.059 0.000 0.905 128 G HN 0.356 nan 8.290 nan 0.000 0.587 129 D N -0.593 119.852 120.400 0.074 0.000 2.249 129 D HA 0.061 4.697 4.640 -0.006 0.000 0.205 129 D C 0.928 177.291 176.300 0.106 0.000 0.962 129 D CA 0.801 54.851 54.000 0.083 0.000 0.860 129 D CB 0.338 41.178 40.800 0.066 0.000 0.955 129 D HN 0.452 nan 8.370 nan 0.000 0.505 130 E N 0.391 120.656 120.200 0.109 0.000 2.257 130 E HA 0.054 4.400 4.350 -0.006 0.000 0.278 130 E C 1.464 178.169 176.600 0.175 0.000 1.049 130 E CA -0.149 56.323 56.400 0.121 0.000 0.876 130 E CB 0.254 30.026 29.700 0.120 0.000 1.035 130 E HN 0.361 nan 8.360 nan 0.000 0.419 131 I N 1.770 122.396 120.570 0.093 0.000 2.830 131 I HA 0.003 4.169 4.170 -0.006 0.000 0.263 131 I C -0.082 176.265 176.117 0.383 0.000 1.230 131 I CA 0.625 62.015 61.300 0.151 0.000 1.480 131 I CB -0.117 37.646 38.000 -0.395 0.000 1.095 131 I HN 0.382 nan 8.210 nan 0.000 0.455 132 Y N 3.813 124.446 120.300 0.555 0.000 2.562 132 Y HA 0.478 5.025 4.550 -0.005 0.000 0.363 132 Y C -2.372 173.722 175.900 0.324 0.000 0.991 132 Y CA -2.661 55.853 58.100 0.689 0.000 1.121 132 Y CB 0.471 39.292 38.460 0.602 0.000 1.159 132 Y HN 0.029 nan 8.280 nan 0.000 0.651 133 P HA 0.221 nan 4.420 nan 0.000 0.276 133 P C -0.556 176.733 177.300 -0.020 0.000 1.243 133 P CA 0.013 63.209 63.100 0.161 0.000 0.768 133 P CB 1.202 33.009 31.700 0.180 0.000 0.856 134 R N 1.785 122.200 120.500 -0.142 0.000 2.698 134 R HA 0.305 4.641 4.340 -0.006 0.000 0.275 134 R C -0.131 176.075 176.300 -0.156 0.000 1.001 134 R CA -0.782 55.156 56.100 -0.271 0.000 0.896 134 R CB 1.577 31.566 30.300 -0.517 0.000 1.218 134 R HN 0.478 nan 8.270 nan 0.000 0.462 135 D N 0.719 121.034 120.400 -0.142 0.000 2.447 135 D HA -0.067 4.569 4.640 -0.006 0.000 0.265 135 D C 1.011 177.257 176.300 -0.089 0.000 1.250 135 D CA -0.361 53.584 54.000 -0.091 0.000 1.046 135 D CB 0.441 41.195 40.800 -0.076 0.000 1.095 135 D HN 0.572 nan 8.370 nan 0.000 0.555 136 E N -0.150 120.013 120.200 -0.061 0.000 2.267 136 E HA -0.244 4.102 4.350 -0.006 0.000 0.197 136 E C 0.293 176.858 176.600 -0.058 0.000 0.998 136 E CA 0.954 57.323 56.400 -0.052 0.000 0.830 136 E CB -0.560 29.119 29.700 -0.035 0.000 0.751 136 E HN 0.403 nan 8.360 nan 0.000 0.491 137 N N 0.545 119.206 118.700 -0.066 0.000 2.270 137 N HA 0.089 4.825 4.740 -0.006 0.000 0.198 137 N C 1.018 176.477 175.510 -0.085 0.000 1.117 137 N CA 0.804 53.817 53.050 -0.062 0.000 0.845 137 N CB 1.008 39.465 38.487 -0.049 0.000 0.980 137 N HN 0.462 nan 8.380 nan 0.000 0.486 138 G N 1.202 109.926 108.800 -0.127 0.000 2.179 138 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.260 138 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.260 138 G C 0.227 174.970 174.900 -0.262 0.000 0.977 138 G CA 0.247 45.230 45.100 -0.195 0.000 0.641 138 G HN 0.439 nan 8.290 nan 0.000 0.533 139 K N 0.212 120.504 120.400 -0.179 0.000 2.416 139 K HA 0.259 4.575 4.320 -0.006 0.000 0.283 139 K C 0.133 176.599 176.600 -0.223 0.000 1.037 139 K CA -0.743 55.455 56.287 -0.150 0.000 0.995 139 K CB 0.112 32.548 32.500 -0.106 0.000 0.938 139 K HN 0.218 nan 8.250 nan 0.000 0.475 140 W N 5.161 126.340 121.300 -0.202 0.000 2.322 140 W HA 0.092 4.748 4.660 -0.007 0.000 0.328 140 W C -0.096 176.077 176.519 -0.577 0.000 1.395 140 W CA -0.356 56.809 57.345 -0.300 0.000 1.267 140 W CB 0.314 29.661 29.460 -0.188 0.000 1.259 140 W HN 0.354 nan 8.180 nan 0.000 0.560 141 L N 5.848 126.994 121.223 -0.128 0.000 2.283 141 L HA 0.292 4.628 4.340 -0.006 0.000 0.287 141 L C -0.032 176.866 176.870 0.047 0.000 1.073 141 L CA -0.506 54.272 54.840 -0.102 0.000 0.822 141 L CB -0.351 41.706 42.059 -0.004 0.000 1.186 141 L HN 0.464 nan 8.230 nan 0.000 0.436 142 Y N 1.694 121.995 120.300 0.001 0.000 2.593 142 Y HA 0.487 5.032 4.550 -0.007 0.000 0.330 142 Y C 0.314 176.295 175.900 0.134 0.000 1.223 142 Y CA -1.133 57.002 58.100 0.057 0.000 1.350 142 Y CB 1.667 40.113 38.460 -0.023 0.000 1.499 142 Y HN 0.457 nan 8.280 nan 0.000 0.554 143 H N 0.421 119.637 119.070 0.242 0.000 3.016 143 H HA 0.213 4.766 4.556 -0.005 0.000 0.362 143 H C -1.464 173.913 175.328 0.082 0.000 1.233 143 H CA -1.024 55.099 56.048 0.124 0.000 1.124 143 H CB 2.365 32.188 29.762 0.103 0.000 1.850 143 H HN 0.563 nan 8.280 nan 0.000 0.549 144 K N 2.090 122.318 120.400 -0.286 0.000 2.402 144 K HA 0.136 4.452 4.320 -0.006 0.000 0.285 144 K C -0.421 176.232 176.600 0.088 0.000 1.054 144 K CA -0.056 56.165 56.287 -0.110 0.000 1.001 144 K CB 0.364 32.755 32.500 -0.181 0.000 0.946 144 K HN 0.373 nan 8.250 nan 0.000 0.473 145 S N 3.398 119.164 115.700 0.109 0.000 2.576 145 S HA 0.071 4.537 4.470 -0.006 0.000 0.276 145 S C -0.009 174.654 174.600 0.105 0.000 1.339 145 S CA -0.501 57.791 58.200 0.152 0.000 1.039 145 S CB 0.475 63.756 63.200 0.135 0.000 0.902 145 S HN 0.678 nan 8.310 nan 0.000 0.516 146 N N 2.446 121.217 118.700 0.119 0.000 2.751 146 N HA 0.169 4.905 4.740 -0.006 0.000 0.238 146 N C 0.355 175.919 175.510 0.091 0.000 1.351 146 N CA -0.163 52.940 53.050 0.089 0.000 0.751 146 N CB 0.133 38.677 38.487 0.096 0.000 1.342 146 N HN 0.471 nan 8.380 nan 0.000 0.540 147 L N 0.059 121.327 121.223 0.075 0.000 2.083 147 L HA -0.154 4.182 4.340 -0.006 0.000 0.209 147 L C 2.141 179.107 176.870 0.159 0.000 1.083 147 L CA 1.166 56.069 54.840 0.104 0.000 0.752 147 L CB -0.346 41.766 42.059 0.088 0.000 0.899 147 L HN 0.475 nan 8.230 nan 0.000 0.433 148 C N -0.073 119.301 119.300 0.124 0.000 2.429 148 C HA -0.147 4.309 4.460 -0.006 0.000 0.277 148 C C 3.164 178.253 174.990 0.165 0.000 1.262 148 C CA 0.827 59.935 59.018 0.150 0.000 1.733 148 C CB -1.027 26.769 27.740 0.094 0.000 2.010 148 C HN 0.624 nan 8.230 nan 0.000 0.483 149 A N -0.074 122.816 122.820 0.117 0.000 1.930 149 A HA -0.132 4.184 4.320 -0.006 0.000 0.217 149 A C 2.180 179.816 177.584 0.086 0.000 1.175 149 A CA 2.307 54.400 52.037 0.093 0.000 0.627 149 A CB -0.932 18.114 19.000 0.078 0.000 0.815 149 A HN 0.566 nan 8.150 nan 0.000 0.443 150 T N -1.527 113.083 114.554 0.092 0.000 2.777 150 T HA -0.154 4.193 4.350 -0.006 0.000 0.266 150 T C 1.621 176.362 174.700 0.068 0.000 1.040 150 T CA 0.975 63.101 62.100 0.044 0.000 1.141 150 T CB -0.300 68.544 68.868 -0.040 0.000 0.868 150 T HN 0.689 nan 8.240 nan 0.000 0.444 151 W N 2.142 123.432 121.300 -0.015 0.000 2.388 151 W HA -0.092 4.566 4.660 -0.004 0.000 0.294 151 W C 1.808 178.340 176.519 0.021 0.000 1.212 151 W CA 1.091 58.436 57.345 -0.001 0.000 1.271 151 W CB -0.060 29.410 29.460 0.016 0.000 1.126 151 W HN 0.429 nan 8.180 nan 0.000 0.535 152 E N 0.168 120.410 120.200 0.071 0.000 2.110 152 E HA -0.176 4.170 4.350 -0.006 0.000 0.193 152 E C 2.339 178.894 176.600 -0.076 0.000 0.988 152 E CA 1.281 57.683 56.400 0.003 0.000 0.804 152 E CB -0.343 29.392 29.700 0.058 0.000 0.745 152 E HN 0.198 nan 8.360 nan 0.000 0.458 153 A N 0.954 123.733 122.820 -0.068 0.000 1.968 153 A HA -0.134 4.182 4.320 -0.006 0.000 0.217 153 A C 2.116 179.618 177.584 -0.137 0.000 1.169 153 A CA 0.943 52.936 52.037 -0.073 0.000 0.638 153 A CB -0.191 18.786 19.000 -0.037 0.000 0.812 153 A HN 0.105 nan 8.150 nan 0.000 0.446 154 M N -0.279 119.172 119.600 -0.249 0.000 2.099 154 M HA -0.126 4.350 4.480 -0.006 0.000 0.262 154 M C 1.887 177.957 176.300 -0.384 0.000 1.067 154 M CA 1.478 56.566 55.300 -0.354 0.000 1.124 154 M CB -1.400 30.802 32.600 -0.664 0.000 1.353 154 M HN 0.530 nan 8.290 nan 0.000 0.410 155 E N 0.446 120.383 120.200 -0.438 0.000 2.160 155 E HA -0.145 4.201 4.350 -0.006 0.000 0.195 155 E C 2.040 178.594 176.600 -0.076 0.000 0.991 155 E CA 1.262 57.547 56.400 -0.192 0.000 0.810 155 E CB -0.170 29.509 29.700 -0.036 0.000 0.742 155 E HN 0.505 nan 8.360 nan 0.000 0.466 156 A N 0.694 123.460 122.820 -0.090 0.000 1.933 156 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 156 A C 2.368 179.904 177.584 -0.080 0.000 1.175 156 A CA 1.026 53.030 52.037 -0.056 0.000 0.628 156 A CB -0.716 18.255 19.000 -0.049 0.000 0.814 156 A HN 0.351 nan 8.150 nan 0.000 0.444 157 C N -0.785 118.444 119.300 -0.117 0.000 2.440 157 C HA -0.041 4.416 4.460 -0.006 0.000 0.278 157 C C 2.686 177.588 174.990 -0.145 0.000 1.295 157 C CA 1.332 60.273 59.018 -0.127 0.000 1.738 157 C CB -0.912 26.744 27.740 -0.141 0.000 1.987 157 C HN 0.749 nan 8.230 nan 0.000 0.492 158 K N 0.880 121.163 120.400 -0.195 0.000 2.057 158 K HA -0.152 4.164 4.320 -0.006 0.000 0.206 158 K C 1.430 177.924 176.600 -0.177 0.000 1.050 158 K CA 1.736 57.874 56.287 -0.248 0.000 0.935 158 K CB -0.228 31.983 32.500 -0.482 0.000 0.715 158 K HN 0.371 nan 8.250 nan 0.000 0.439 159 D N 0.500 120.840 120.400 -0.100 0.000 2.218 159 D HA -0.127 4.509 4.640 -0.006 0.000 0.204 159 D C 1.521 177.795 176.300 -0.045 0.000 0.976 159 D CA 1.189 55.176 54.000 -0.021 0.000 0.853 159 D CB -0.025 40.798 40.800 0.038 0.000 0.939 159 D HN 0.383 nan 8.370 nan 0.000 0.481 160 A N -0.110 122.672 122.820 -0.063 0.000 2.206 160 A HA 0.341 4.657 4.320 -0.006 0.000 0.211 160 A C 1.800 179.343 177.584 -0.069 0.000 1.158 160 A CA 1.104 53.106 52.037 -0.059 0.000 0.761 160 A CB -0.261 18.702 19.000 -0.061 0.000 0.801 160 A HN 0.247 nan 8.150 nan 0.000 0.473 161 G N -1.123 107.623 108.800 -0.089 0.000 2.143 161 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.248 161 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.248 161 G C 0.600 175.450 174.900 -0.083 0.000 0.991 161 G CA 0.492 45.529 45.100 -0.105 0.000 0.689 161 G HN 0.501 nan 8.290 nan 0.000 0.522 162 L N -0.859 120.318 121.223 -0.076 0.000 2.567 162 L HA 0.511 4.847 4.340 -0.006 0.000 0.225 162 L C 0.980 177.827 176.870 -0.037 0.000 1.119 162 L CA 0.523 55.332 54.840 -0.051 0.000 0.871 162 L CB 0.661 42.657 42.059 -0.105 0.000 1.036 162 L HN 0.319 nan 8.230 nan 0.000 0.459 163 V N -1.013 118.863 119.914 -0.064 0.000 2.969 163 V HA 0.259 4.375 4.120 -0.006 0.000 0.304 163 V C 0.049 176.093 176.094 -0.085 0.000 1.192 163 V CA -0.677 61.594 62.300 -0.048 0.000 0.962 163 V CB 2.262 34.028 31.823 -0.096 0.000 1.045 163 V HN -0.061 nan 8.190 nan 0.000 0.428 164 K N 2.422 122.791 120.400 -0.053 0.000 2.067 164 K HA 0.312 4.629 4.320 -0.006 0.000 0.203 164 K C 0.536 177.084 176.600 -0.086 0.000 1.048 164 K CA 0.881 57.111 56.287 -0.093 0.000 0.954 164 K CB 0.074 32.535 32.500 -0.065 0.000 0.737 164 K HN 0.671 nan 8.250 nan 0.000 0.444 165 S N 0.223 115.890 115.700 -0.056 0.000 2.548 165 S HA 0.551 5.017 4.470 -0.006 0.000 0.286 165 S C -0.572 174.032 174.600 0.007 0.000 1.098 165 S CA -0.798 57.397 58.200 -0.008 0.000 0.930 165 S CB 2.102 65.346 63.200 0.072 0.000 1.070 165 S HN 0.016 nan 8.310 nan 0.000 0.480 166 L N 1.788 123.035 121.223 0.040 0.000 2.334 166 L HA 0.894 5.230 4.340 -0.006 0.000 0.276 166 L C 0.611 177.644 176.870 0.272 0.000 1.014 166 L CA -0.422 54.458 54.840 0.066 0.000 0.815 166 L CB 1.784 43.760 42.059 -0.138 0.000 1.268 166 L HN 0.850 nan 8.230 nan 0.000 0.428 167 G N 1.165 110.116 108.800 0.253 0.000 2.749 167 G HA2 0.743 4.699 3.960 -0.006 0.000 0.300 167 G HA3 0.743 4.699 3.960 -0.006 0.000 0.300 167 G C -1.292 173.650 174.900 0.070 0.000 1.352 167 G CA -0.284 44.932 45.100 0.193 0.000 0.789 167 G HN 0.560 nan 8.290 nan 0.000 0.509 168 V N -3.353 116.470 119.914 -0.152 0.000 3.167 168 V HA 0.961 5.077 4.120 -0.006 0.000 0.310 168 V C -0.460 175.519 176.094 -0.192 0.000 1.207 168 V CA -0.682 61.358 62.300 -0.433 0.000 1.059 168 V CB 1.376 32.382 31.823 -1.362 0.000 1.079 168 V HN 1.392 nan 8.190 nan 0.000 0.446 169 S N 0.867 116.523 115.700 -0.074 0.000 2.546 169 S HA 0.553 5.019 4.470 -0.006 0.000 0.272 169 S C -0.205 174.641 174.600 0.410 0.000 1.140 169 S CA 0.002 58.324 58.200 0.204 0.000 0.920 169 S CB 0.983 64.307 63.200 0.207 0.000 1.083 169 S HN 1.295 nan 8.310 nan 0.000 0.476 170 N N 1.074 120.033 118.700 0.432 0.000 2.741 170 N HA -0.148 4.588 4.740 -0.006 0.000 0.250 170 N C -1.173 174.547 175.510 0.351 0.000 1.115 170 N CA 0.866 54.167 53.050 0.420 0.000 0.724 170 N CB -1.378 37.299 38.487 0.316 0.000 1.090 170 N HN 0.459 nan 8.380 nan 0.000 0.558 171 F N 1.635 121.631 119.950 0.076 0.000 2.394 171 F HA 0.306 4.829 4.527 -0.006 0.000 0.340 171 F C 1.356 177.171 175.800 0.024 0.000 1.105 171 F CA -1.003 57.001 58.000 0.007 0.000 1.124 171 F CB 0.809 39.800 39.000 -0.015 0.000 1.145 171 F HN 0.083 nan 8.300 nan 0.000 0.505 172 N N 1.708 120.436 118.700 0.048 0.000 2.491 172 N HA 0.304 5.040 4.740 -0.006 0.000 0.279 172 N C 0.998 176.442 175.510 -0.110 0.000 1.236 172 N CA -0.759 52.290 53.050 -0.002 0.000 0.982 172 N CB 0.406 38.856 38.487 -0.060 0.000 1.194 172 N HN 0.553 nan 8.380 nan 0.000 0.582 173 R N -0.164 120.155 120.500 -0.302 0.000 2.094 173 R HA -0.192 4.144 4.340 -0.006 0.000 0.239 173 R C 2.081 178.117 176.300 -0.440 0.000 1.137 173 R CA 1.720 57.452 56.100 -0.615 0.000 0.943 173 R CB -0.269 29.433 30.300 -0.995 0.000 0.850 173 R HN 0.741 nan 8.270 nan 0.000 0.433 174 R N 0.368 120.668 120.500 -0.334 0.000 2.103 174 R HA -0.210 4.126 4.340 -0.006 0.000 0.242 174 R C 2.235 178.445 176.300 -0.150 0.000 1.142 174 R CA 2.288 58.258 56.100 -0.217 0.000 0.960 174 R CB -0.217 29.978 30.300 -0.176 0.000 0.858 174 R HN 0.484 nan 8.270 nan 0.000 0.439 175 Q N 0.245 119.954 119.800 -0.152 0.000 2.079 175 Q HA -0.122 4.214 4.340 -0.006 0.000 0.200 175 Q C 2.325 178.357 176.000 0.054 0.000 0.974 175 Q CA 1.564 57.286 55.803 -0.136 0.000 0.840 175 Q CB -0.069 28.438 28.738 -0.385 0.000 0.898 175 Q HN 0.400 nan 8.270 nan 0.000 0.430 176 L N 0.696 121.977 121.223 0.097 0.000 2.046 176 L HA -0.194 4.143 4.340 -0.006 0.000 0.208 176 L C 2.189 179.062 176.870 0.005 0.000 1.077 176 L CA 1.200 56.102 54.840 0.103 0.000 0.747 176 L CB -0.345 41.810 42.059 0.159 0.000 0.896 176 L HN 0.276 nan 8.230 nan 0.000 0.432 177 E N 0.055 120.248 120.200 -0.012 0.000 2.153 177 E HA -0.201 4.145 4.350 -0.006 0.000 0.194 177 E C 2.329 178.913 176.600 -0.028 0.000 0.988 177 E CA 0.855 57.253 56.400 -0.004 0.000 0.811 177 E CB -0.098 29.598 29.700 -0.006 0.000 0.746 177 E HN 0.505 nan 8.360 nan 0.000 0.466 178 L N 0.343 121.542 121.223 -0.039 0.000 2.079 178 L HA -0.222 4.114 4.340 -0.006 0.000 0.210 178 L C 2.245 179.086 176.870 -0.049 0.000 1.081 178 L CA 0.822 55.641 54.840 -0.034 0.000 0.752 178 L CB -0.297 41.742 42.059 -0.033 0.000 0.896 178 L HN 0.142 nan 8.230 nan 0.000 0.433 179 I N -0.622 119.888 120.570 -0.101 0.000 2.277 179 I HA -0.213 3.953 4.170 -0.006 0.000 0.243 179 I C 2.319 178.323 176.117 -0.188 0.000 1.094 179 I CA 1.209 62.373 61.300 -0.228 0.000 1.393 179 I CB -0.420 37.266 38.000 -0.525 0.000 1.078 179 I HN 0.052 nan 8.210 nan 0.000 0.417 180 L N 0.531 121.666 121.223 -0.147 0.000 2.079 180 L HA -0.227 4.109 4.340 -0.006 0.000 0.210 180 L C 1.442 178.296 176.870 -0.026 0.000 1.081 180 L CA 1.281 56.070 54.840 -0.085 0.000 0.752 180 L CB -0.614 41.402 42.059 -0.070 0.000 0.896 180 L HN 0.362 nan 8.230 nan 0.000 0.433 181 N N -0.159 118.532 118.700 -0.014 0.000 2.322 181 N HA -0.003 4.733 4.740 -0.006 0.000 0.194 181 N C 0.409 175.923 175.510 0.007 0.000 1.126 181 N CA 0.149 53.204 53.050 0.008 0.000 0.845 181 N CB 0.150 38.647 38.487 0.018 0.000 0.976 181 N HN 0.302 nan 8.380 nan 0.000 0.475 182 K N 2.395 122.794 120.400 -0.002 0.000 2.448 182 K HA 0.100 4.416 4.320 -0.006 0.000 0.278 182 K C -2.473 174.144 176.600 0.029 0.000 1.009 182 K CA -1.054 55.243 56.287 0.017 0.000 0.995 182 K CB 0.486 33.002 32.500 0.027 0.000 0.917 182 K HN -0.150 nan 8.250 nan 0.000 0.481 183 P HA 0.121 nan 4.420 nan 0.000 0.276 183 P C -0.093 177.229 177.300 0.037 0.000 1.253 183 P CA 0.303 63.421 63.100 0.029 0.000 0.766 183 P CB 1.053 32.769 31.700 0.026 0.000 0.845 184 G N 2.407 111.226 108.800 0.031 0.000 2.157 184 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.239 184 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.239 184 G C -0.042 174.885 174.900 0.044 0.000 0.982 184 G CA -0.437 44.682 45.100 0.031 0.000 0.650 184 G HN 0.593 nan 8.290 nan 0.000 0.527 185 L N 0.753 122.011 121.223 0.058 0.000 2.667 185 L HA 0.408 4.744 4.340 -0.006 0.000 0.278 185 L C 1.436 178.335 176.870 0.048 0.000 1.217 185 L CA 1.891 56.787 54.840 0.092 0.000 0.935 185 L CB 0.580 42.682 42.059 0.071 0.000 1.193 185 L HN 0.348 nan 8.230 nan 0.000 0.493 186 K N 3.256 123.681 120.400 0.041 0.000 2.225 186 K HA 0.142 4.458 4.320 -0.006 0.000 0.204 186 K C -0.184 176.260 176.600 -0.260 0.000 1.047 186 K CA 0.081 56.273 56.287 -0.159 0.000 0.970 186 K CB 0.245 32.592 32.500 -0.255 0.000 0.939 186 K HN 0.701 nan 8.250 nan 0.000 0.472 187 H N 1.554 120.740 119.070 0.194 0.000 2.685 187 H HA 0.176 4.728 4.556 -0.006 0.000 0.307 187 H C -1.049 174.531 175.328 0.421 0.000 1.017 187 H CA -0.543 55.636 56.048 0.218 0.000 1.237 187 H CB 1.408 31.239 29.762 0.115 0.000 1.409 187 H HN 0.107 nan 8.280 nan 0.000 0.488 188 K N 4.118 124.725 120.400 0.345 0.000 2.295 188 K HA 0.184 4.500 4.320 -0.006 0.000 0.270 188 K C -2.489 174.268 176.600 0.260 0.000 1.011 188 K CA -1.446 54.972 56.287 0.219 0.000 0.953 188 K CB 0.427 32.985 32.500 0.096 0.000 0.956 188 K HN 0.199 nan 8.250 nan 0.000 0.477 189 P HA -0.084 nan 4.420 nan 0.000 0.267 189 P C 0.193 177.535 177.300 0.071 0.000 1.209 189 P CA -0.178 62.943 63.100 0.034 0.000 0.763 189 P CB 0.750 32.239 31.700 -0.352 0.000 0.816 190 V N 0.783 120.775 119.914 0.129 0.000 3.590 190 V HA 0.212 4.328 4.120 -0.006 0.000 0.265 190 V C 0.538 176.678 176.094 0.076 0.000 1.239 190 V CA 0.687 63.046 62.300 0.097 0.000 1.117 190 V CB -0.056 31.837 31.823 0.117 0.000 0.818 190 V HN 0.519 nan 8.190 nan 0.000 0.451 191 S N 0.691 116.433 115.700 0.070 0.000 2.537 191 S HA 0.604 5.070 4.470 -0.006 0.000 0.270 191 S C -1.635 172.984 174.600 0.032 0.000 1.142 191 S CA -0.571 57.668 58.200 0.065 0.000 0.870 191 S CB 1.902 65.164 63.200 0.102 0.000 1.112 191 S HN 0.494 nan 8.310 nan 0.000 0.466 192 N N 2.576 121.307 118.700 0.053 0.000 2.540 192 N HA 0.253 4.989 4.740 -0.006 0.000 0.275 192 N C -1.280 174.302 175.510 0.119 0.000 1.053 192 N CA -0.309 52.774 53.050 0.055 0.000 0.876 192 N CB 1.743 40.274 38.487 0.073 0.000 1.284 192 N HN 0.741 nan 8.380 nan 0.000 0.518 193 Q N 3.338 123.234 119.800 0.161 0.000 2.337 193 Q HA 0.501 4.837 4.340 -0.006 0.000 0.255 193 Q C -0.751 175.445 176.000 0.326 0.000 0.997 193 Q CA -0.526 55.426 55.803 0.249 0.000 0.925 193 Q CB 0.541 29.455 28.738 0.292 0.000 1.212 193 Q HN 0.477 nan 8.270 nan 0.000 0.436 194 V N 0.480 120.490 119.914 0.161 0.000 3.130 194 V HA 0.511 4.628 4.120 -0.006 0.000 0.310 194 V C -0.554 175.168 176.094 -0.620 0.000 1.158 194 V CA -1.279 60.967 62.300 -0.089 0.000 1.029 194 V CB 1.687 33.538 31.823 0.046 0.000 1.057 194 V HN 0.865 nan 8.190 nan 0.000 0.436 195 E N 0.550 120.082 120.200 -1.113 0.000 2.415 195 E HA 0.358 4.705 4.350 -0.006 0.000 0.263 195 E C -0.927 175.528 176.600 -0.242 0.000 0.995 195 E CA -0.030 55.879 56.400 -0.818 0.000 0.915 195 E CB 0.758 30.154 29.700 -0.507 0.000 0.951 195 E HN 0.985 nan 8.360 nan 0.000 0.449 196 C N 5.511 124.735 119.300 -0.127 0.000 2.871 196 C HA 0.586 5.043 4.460 -0.006 0.000 0.378 196 C C -1.763 173.218 174.990 -0.016 0.000 1.052 196 C CA -0.296 58.652 59.018 -0.117 0.000 1.250 196 C CB 0.134 27.855 27.740 -0.031 0.000 1.689 196 C HN 1.077 nan 8.230 nan 0.000 0.506 197 H N 2.204 121.394 119.070 0.201 0.000 2.876 197 H HA 0.445 4.997 4.556 -0.006 0.000 0.284 197 H C -2.951 172.470 175.328 0.155 0.000 1.445 197 H CA -1.115 55.046 56.048 0.188 0.000 1.141 197 H CB -0.169 29.684 29.762 0.152 0.000 1.816 197 H HN 0.069 nan 8.280 nan 0.000 0.511 198 P HA -0.151 nan 4.420 nan 0.000 0.220 198 P C 0.471 177.928 177.300 0.261 0.000 1.144 198 P CA 1.466 64.569 63.100 0.004 0.000 0.800 198 P CB 0.011 31.581 31.700 -0.217 0.000 0.772 199 Y N -3.242 117.281 120.300 0.371 0.000 2.500 199 Y HA 0.273 4.819 4.550 -0.006 0.000 0.270 199 Y C 0.778 176.791 175.900 0.188 0.000 1.134 199 Y CA -0.326 57.914 58.100 0.234 0.000 1.293 199 Y CB -0.244 38.331 38.460 0.192 0.000 1.063 199 Y HN -0.107 nan 8.280 nan 0.000 0.534 200 F N 0.696 120.639 119.950 -0.012 0.000 2.971 200 F HA 0.204 4.727 4.527 -0.006 0.000 0.373 200 F C 1.120 176.770 175.800 -0.250 0.000 1.288 200 F CA -0.894 56.965 58.000 -0.235 0.000 1.204 200 F CB 0.234 38.992 39.000 -0.403 0.000 1.852 200 F HN -0.117 nan 8.300 nan 0.000 0.624 201 T N -1.466 112.941 114.554 -0.245 0.000 3.072 201 T HA -0.069 4.277 4.350 -0.006 0.000 0.266 201 T C 0.653 175.227 174.700 -0.210 0.000 1.127 201 T CA 0.650 62.681 62.100 -0.115 0.000 1.107 201 T CB -0.194 68.686 68.868 0.020 0.000 0.910 201 T HN 0.517 nan 8.240 nan 0.000 0.513 202 Q N 0.168 119.695 119.800 -0.455 0.000 2.460 202 Q HA -0.115 4.221 4.340 -0.006 0.000 0.311 202 Q C -1.919 173.946 176.000 -0.225 0.000 1.396 202 Q CA 0.780 56.369 55.803 -0.357 0.000 0.838 202 Q CB -1.896 26.733 28.738 -0.182 0.000 1.140 202 Q HN 0.475 nan 8.270 nan 0.000 0.415 203 P HA -0.181 nan 4.420 nan 0.000 0.214 203 P C 1.264 178.432 177.300 -0.219 0.000 1.163 203 P CA 1.355 64.344 63.100 -0.185 0.000 0.883 203 P CB 0.123 31.717 31.700 -0.178 0.000 0.788 204 K N -1.152 119.032 120.400 -0.360 0.000 2.116 204 K HA -0.042 4.274 4.320 -0.006 0.000 0.203 204 K C 2.026 178.370 176.600 -0.427 0.000 1.052 204 K CA 0.777 56.699 56.287 -0.609 0.000 0.952 204 K CB -0.840 30.868 32.500 -1.319 0.000 0.729 204 K HN 0.030 nan 8.250 nan 0.000 0.446 205 L N 1.547 122.660 121.223 -0.184 0.000 2.093 205 L HA -0.113 4.224 4.340 -0.006 0.000 0.208 205 L C 2.055 179.021 176.870 0.159 0.000 1.085 205 L CA 1.247 56.187 54.840 0.167 0.000 0.755 205 L CB -0.457 41.712 42.059 0.183 0.000 0.904 205 L HN 0.075 nan 8.230 nan 0.000 0.435 206 L N -0.118 121.126 121.223 0.034 0.000 2.017 206 L HA -0.214 4.122 4.340 -0.006 0.000 0.208 206 L C 2.571 179.466 176.870 0.043 0.000 1.073 206 L CA 2.113 56.970 54.840 0.028 0.000 0.745 206 L CB -0.896 41.143 42.059 -0.034 0.000 0.894 206 L HN 0.373 nan 8.230 nan 0.000 0.432 207 K N -1.233 119.176 120.400 0.015 0.000 2.032 207 K HA -0.284 4.032 4.320 -0.006 0.000 0.209 207 K C 2.257 178.917 176.600 0.100 0.000 1.048 207 K CA 2.131 58.430 56.287 0.021 0.000 0.927 207 K CB -0.533 31.957 32.500 -0.017 0.000 0.712 207 K HN 0.343 nan 8.250 nan 0.000 0.441 208 F N 1.420 121.407 119.950 0.062 0.000 2.095 208 F HA -0.276 4.247 4.527 -0.007 0.000 0.298 208 F C 2.202 178.151 175.800 0.248 0.000 1.104 208 F CA 1.588 59.707 58.000 0.198 0.000 1.232 208 F CB -0.515 38.648 39.000 0.271 0.000 0.987 208 F HN 0.123 nan 8.300 nan 0.000 0.475 209 C N 0.483 119.903 119.300 0.200 0.000 2.425 209 C HA -0.182 4.275 4.460 -0.006 0.000 0.277 209 C C 2.693 177.680 174.990 -0.005 0.000 1.280 209 C CA 1.264 60.328 59.018 0.077 0.000 1.744 209 C CB -1.303 26.513 27.740 0.127 0.000 1.989 209 C HN 0.564 nan 8.230 nan 0.000 0.491 210 Q N 0.197 119.991 119.800 -0.010 0.000 2.124 210 Q HA -0.227 4.110 4.340 -0.006 0.000 0.202 210 Q C 2.176 178.118 176.000 -0.096 0.000 0.977 210 Q CA 1.381 57.158 55.803 -0.043 0.000 0.850 210 Q CB -0.260 28.454 28.738 -0.040 0.000 0.901 210 Q HN 0.735 nan 8.270 nan 0.000 0.429 211 Q N -0.342 119.366 119.800 -0.154 0.000 2.291 211 Q HA -0.135 4.201 4.340 -0.006 0.000 0.205 211 Q C 0.480 176.199 176.000 -0.468 0.000 0.970 211 Q CA 0.962 56.583 55.803 -0.303 0.000 0.876 211 Q CB 0.121 28.632 28.738 -0.378 0.000 0.935 211 Q HN 0.569 nan 8.270 nan 0.000 0.455 212 H N -0.140 118.752 119.070 -0.295 0.000 2.528 212 H HA 0.110 4.662 4.556 -0.006 0.000 0.282 212 H C -0.748 174.492 175.328 -0.148 0.000 1.097 212 H CA -0.306 55.587 56.048 -0.259 0.000 1.121 212 H CB 0.533 30.051 29.762 -0.407 0.000 1.590 212 H HN 0.088 nan 8.280 nan 0.000 0.553 213 D N 0.877 121.256 120.400 -0.035 0.000 2.708 213 D HA -0.188 4.448 4.640 -0.006 0.000 0.236 213 D C -0.447 175.857 176.300 0.007 0.000 1.146 213 D CA 0.763 54.754 54.000 -0.016 0.000 0.662 213 D CB -1.144 39.649 40.800 -0.012 0.000 1.059 213 D HN 0.505 nan 8.370 nan 0.000 0.428 214 I N 0.543 121.118 120.570 0.009 0.000 2.362 214 I HA 0.198 4.364 4.170 -0.006 0.000 0.289 214 I C 0.637 176.770 176.117 0.027 0.000 0.994 214 I CA -0.904 60.408 61.300 0.021 0.000 1.158 214 I CB 1.964 39.977 38.000 0.021 0.000 1.315 214 I HN -0.310 nan 8.210 nan 0.000 0.451 215 V N 7.398 127.331 119.914 0.032 0.000 2.498 215 V HA 0.282 4.398 4.120 -0.006 0.000 0.279 215 V C 0.422 176.544 176.094 0.047 0.000 1.048 215 V CA -0.288 62.031 62.300 0.030 0.000 0.967 215 V CB 1.415 33.254 31.823 0.026 0.000 0.988 215 V HN 0.474 nan 8.190 nan 0.000 0.473 216 I N 3.951 124.546 120.570 0.041 0.000 2.365 216 I HA 0.247 4.413 4.170 -0.006 0.000 0.291 216 I C 0.408 176.565 176.117 0.068 0.000 1.004 216 I CA 0.124 61.459 61.300 0.058 0.000 1.311 216 I CB 1.492 39.518 38.000 0.043 0.000 1.401 216 I HN 0.551 nan 8.210 nan 0.000 0.491 217 T N 6.092 120.709 114.554 0.105 0.000 2.758 217 T HA 0.448 4.794 4.350 -0.006 0.000 0.285 217 T C 0.036 174.822 174.700 0.144 0.000 0.981 217 T CA -0.471 61.713 62.100 0.139 0.000 0.965 217 T CB 1.167 70.153 68.868 0.197 0.000 0.927 217 T HN 0.657 nan 8.240 nan 0.000 0.448 218 A N 4.325 127.219 122.820 0.123 0.000 2.310 218 A HA 0.553 4.869 4.320 -0.006 0.000 0.300 218 A C -0.211 177.496 177.584 0.205 0.000 1.269 218 A CA -0.576 51.528 52.037 0.111 0.000 0.909 218 A CB -0.425 18.630 19.000 0.092 0.000 1.144 218 A HN 0.806 nan 8.150 nan 0.000 0.540 219 Y N 1.104 121.510 120.300 0.177 0.000 2.354 219 Y HA 0.539 5.085 4.550 -0.006 0.000 0.322 219 Y C 0.579 176.608 175.900 0.216 0.000 1.253 219 Y CA -1.373 56.839 58.100 0.187 0.000 1.272 219 Y CB 0.476 39.054 38.460 0.197 0.000 1.255 219 Y HN 0.751 nan 8.280 nan 0.000 0.500 220 S N 2.159 118.163 115.700 0.507 0.000 3.614 220 S HA -0.125 4.342 4.470 -0.006 0.000 0.360 220 S C -1.583 173.204 174.600 0.312 0.000 1.023 220 S CA 0.656 59.085 58.200 0.381 0.000 1.114 220 S CB -1.160 62.343 63.200 0.505 0.000 0.907 220 S HN 0.877 nan 8.310 nan 0.000 0.470 221 P HA -0.026 nan 4.420 nan 0.000 0.225 221 P C 0.786 178.174 177.300 0.146 0.000 1.148 221 P CA 0.823 64.055 63.100 0.219 0.000 0.779 221 P CB 0.008 31.807 31.700 0.166 0.000 0.780 222 L N -1.645 119.615 121.223 0.062 0.000 2.769 222 L HA 0.400 4.737 4.340 -0.006 0.000 0.240 222 L C 1.294 178.056 176.870 -0.181 0.000 1.163 222 L CA 0.378 55.194 54.840 -0.039 0.000 0.962 222 L CB -0.527 41.513 42.059 -0.032 0.000 1.258 222 L HN 0.055 nan 8.230 nan 0.000 0.513 223 G N 0.962 109.616 108.800 -0.244 0.000 2.132 223 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.234 223 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.234 223 G C 0.363 174.844 174.900 -0.699 0.000 0.989 223 G CA 0.628 45.367 45.100 -0.602 0.000 0.676 223 G HN 0.653 nan 8.290 nan 0.000 0.522 224 T N -4.039 110.337 114.554 -0.296 0.000 0.541 224 T HA 0.051 4.398 4.350 -0.006 0.000 0.774 224 T C 1.439 175.979 174.700 -0.267 0.000 0.992 224 T CA 1.271 63.237 62.100 -0.223 0.000 4.077 224 T CB -1.322 67.367 68.868 -0.299 0.000 2.303 224 T HN 2.036 nan 8.240 nan 0.000 0.398 225 S N 0.722 116.311 115.700 -0.186 0.000 2.561 225 S HA 0.115 4.582 4.470 -0.006 0.000 0.225 225 S C 1.207 175.662 174.600 -0.242 0.000 0.977 225 S CA 0.693 58.791 58.200 -0.169 0.000 0.926 225 S CB -0.642 62.511 63.200 -0.078 0.000 0.769 225 S HN 1.186 nan 8.310 nan 0.000 0.533 226 R N 0.801 121.078 120.500 -0.372 0.000 3.651 226 R HA -0.118 4.218 4.340 -0.006 0.000 0.292 226 R C -0.643 175.460 176.300 -0.328 0.000 1.161 226 R CA 0.609 56.479 56.100 -0.384 0.000 0.787 226 R CB -2.530 27.590 30.300 -0.299 0.000 1.249 226 R HN 0.524 nan 8.270 nan 0.000 0.476 227 N N 1.528 119.991 118.700 -0.395 0.000 2.429 227 N HA 0.009 4.745 4.740 -0.006 0.000 0.271 227 N C -1.524 173.803 175.510 -0.304 0.000 1.272 227 N CA -1.434 51.454 53.050 -0.269 0.000 0.921 227 N CB 0.937 39.342 38.487 -0.137 0.000 1.128 227 N HN -0.018 nan 8.380 nan 0.000 0.481 228 P HA -0.108 nan 4.420 nan 0.000 0.222 228 P C 1.156 178.426 177.300 -0.050 0.000 1.142 228 P CA 0.696 63.736 63.100 -0.101 0.000 0.788 228 P CB 0.277 31.945 31.700 -0.053 0.000 0.767 229 I N -1.745 118.827 120.570 0.004 0.000 2.493 229 I HA -0.117 4.049 4.170 -0.006 0.000 0.254 229 I C 1.804 178.045 176.117 0.207 0.000 1.160 229 I CA 1.215 62.586 61.300 0.118 0.000 1.445 229 I CB -0.728 37.395 38.000 0.204 0.000 1.086 229 I HN 0.243 nan 8.210 nan 0.000 0.433 230 W N -2.203 119.097 121.300 -0.001 0.000 1.583 230 W HA 0.461 5.118 4.660 -0.005 0.000 0.214 230 W C -0.495 176.029 176.519 0.007 0.000 0.808 230 W CA -0.137 57.202 57.345 -0.011 0.000 0.964 230 W CB -0.384 29.058 29.460 -0.030 0.000 0.909 230 W HN -0.369 nan 8.180 nan 0.000 0.503 231 V N 3.756 123.282 119.914 -0.647 0.000 2.607 231 V HA 0.105 4.221 4.120 -0.006 0.000 0.289 231 V C 0.360 176.351 176.094 -0.171 0.000 1.053 231 V CA -0.353 61.602 62.300 -0.577 0.000 0.996 231 V CB 1.272 32.627 31.823 -0.780 0.000 0.995 231 V HN 0.039 nan 8.190 nan 0.000 0.476 232 N N 3.622 122.313 118.700 -0.015 0.000 2.466 232 N HA 0.028 4.764 4.740 -0.006 0.000 0.263 232 N C 0.533 176.111 175.510 0.113 0.000 1.178 232 N CA -0.160 52.919 53.050 0.048 0.000 0.983 232 N CB 0.805 39.323 38.487 0.052 0.000 1.331 232 N HN 0.548 nan 8.380 nan 0.000 0.500 233 V N 1.234 121.171 119.914 0.038 0.000 3.636 233 V HA 0.033 4.149 4.120 -0.006 0.000 0.279 233 V C 1.692 177.827 176.094 0.068 0.000 1.263 233 V CA 0.741 63.072 62.300 0.053 0.000 1.182 233 V CB -1.171 30.636 31.823 -0.026 0.000 0.955 233 V HN 0.580 nan 8.190 nan 0.000 0.443 234 S N -0.597 115.135 115.700 0.054 0.000 2.423 234 S HA -0.011 4.455 4.470 -0.006 0.000 0.231 234 S C 1.222 175.841 174.600 0.031 0.000 1.014 234 S CA 0.918 59.133 58.200 0.025 0.000 0.965 234 S CB -0.405 62.796 63.200 0.001 0.000 0.785 234 S HN 0.536 nan 8.310 nan 0.000 0.495 235 S N 3.905 119.652 115.700 0.079 0.000 2.537 235 S HA 0.440 4.906 4.470 -0.006 0.000 0.275 235 S C -2.277 172.469 174.600 0.243 0.000 1.272 235 S CA -1.546 56.707 58.200 0.088 0.000 1.050 235 S CB 0.806 63.973 63.200 -0.054 0.000 0.961 235 S HN 0.383 nan 8.310 nan 0.000 0.496 236 P HA 0.178 nan 4.420 nan 0.000 0.269 236 P C -2.827 174.650 177.300 0.296 0.000 1.217 236 P CA -1.425 61.786 63.100 0.186 0.000 0.783 236 P CB -0.763 31.014 31.700 0.128 0.000 0.898 237 P HA 0.014 nan 4.420 nan 0.000 0.261 237 P C 1.079 178.410 177.300 0.053 0.000 1.203 237 P CA -0.023 63.096 63.100 0.031 0.000 0.767 237 P CB 0.077 31.762 31.700 -0.024 0.000 0.785 238 L N 5.634 126.822 121.223 -0.058 0.000 2.013 238 L HA -0.192 4.144 4.340 -0.006 0.000 0.212 238 L C 1.677 178.432 176.870 -0.192 0.000 1.073 238 L CA 1.942 56.622 54.840 -0.267 0.000 0.753 238 L CB -0.979 40.833 42.059 -0.411 0.000 0.890 238 L HN 0.347 nan 8.230 nan 0.000 0.432 239 L N -0.530 120.605 121.223 -0.146 0.000 2.549 239 L HA -0.110 4.227 4.340 -0.006 0.000 0.229 239 L C 1.694 178.530 176.870 -0.056 0.000 1.158 239 L CA 0.477 55.258 54.840 -0.097 0.000 0.842 239 L CB -0.657 41.349 42.059 -0.088 0.000 0.952 239 L HN 0.252 nan 8.230 nan 0.000 0.452 240 K N -0.621 119.759 120.400 -0.033 0.000 2.358 240 K HA 0.092 4.409 4.320 -0.006 0.000 0.197 240 K C 0.248 176.862 176.600 0.022 0.000 1.025 240 K CA -0.061 56.224 56.287 -0.004 0.000 1.104 240 K CB 0.005 32.509 32.500 0.006 0.000 0.855 240 K HN 0.211 nan 8.250 nan 0.000 0.531 241 D N 1.100 121.518 120.400 0.030 0.000 2.531 241 D HA -0.028 4.608 4.640 -0.006 0.000 0.239 241 D C 0.982 177.306 176.300 0.040 0.000 1.144 241 D CA 0.103 54.147 54.000 0.074 0.000 0.869 241 D CB 1.230 42.075 40.800 0.074 0.000 1.160 241 D HN 0.115 nan 8.370 nan 0.000 0.484 242 A N 4.605 127.453 122.820 0.046 0.000 1.873 242 A HA -0.236 4.080 4.320 -0.006 0.000 0.218 242 A C 2.046 179.641 177.584 0.019 0.000 1.193 242 A CA 1.214 53.266 52.037 0.025 0.000 0.629 242 A CB -0.563 18.451 19.000 0.024 0.000 0.826 242 A HN 0.651 nan 8.150 nan 0.000 0.447 243 L N -0.161 121.077 121.223 0.026 0.000 2.017 243 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 243 L C 2.362 179.238 176.870 0.010 0.000 1.073 243 L CA 1.777 56.627 54.840 0.017 0.000 0.745 243 L CB -0.602 41.468 42.059 0.019 0.000 0.894 243 L HN 0.431 nan 8.230 nan 0.000 0.432 244 L N -0.455 120.769 121.223 0.001 0.000 2.042 244 L HA -0.244 4.093 4.340 -0.006 0.000 0.210 244 L C 2.389 179.260 176.870 0.002 0.000 1.076 244 L CA 1.425 56.259 54.840 -0.010 0.000 0.749 244 L CB -0.812 41.221 42.059 -0.044 0.000 0.893 244 L HN 0.427 nan 8.230 nan 0.000 0.432 245 N N -0.810 117.888 118.700 -0.002 0.000 2.188 245 N HA -0.161 4.575 4.740 -0.006 0.000 0.184 245 N C 2.096 177.604 175.510 -0.003 0.000 1.018 245 N CA 1.506 54.553 53.050 -0.005 0.000 0.858 245 N CB 0.040 38.522 38.487 -0.007 0.000 0.989 245 N HN 0.198 nan 8.380 nan 0.000 0.426 246 S N 1.057 116.757 115.700 -0.000 0.000 2.368 246 S HA 0.045 4.511 4.470 -0.006 0.000 0.224 246 S C 2.085 176.685 174.600 -0.001 0.000 1.029 246 S CA 0.516 58.713 58.200 -0.005 0.000 0.988 246 S CB -0.121 63.077 63.200 -0.004 0.000 0.838 246 S HN 0.203 nan 8.310 nan 0.000 0.462 247 L N 0.810 122.050 121.223 0.027 0.000 2.083 247 L HA -0.001 4.335 4.340 -0.006 0.000 0.209 247 L C 2.838 179.770 176.870 0.103 0.000 1.083 247 L CA 1.187 56.073 54.840 0.077 0.000 0.752 247 L CB -1.200 40.929 42.059 0.116 0.000 0.899 247 L HN 0.486 nan 8.230 nan 0.000 0.433 248 G N 0.300 109.135 108.800 0.058 0.000 2.440 248 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.218 248 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.218 248 G C 1.653 176.544 174.900 -0.014 0.000 1.154 248 G CA 0.513 45.630 45.100 0.027 0.000 0.767 248 G HN 0.329 nan 8.290 nan 0.000 0.552 249 K N 0.098 120.478 120.400 -0.033 0.000 2.280 249 K HA -0.012 4.304 4.320 -0.006 0.000 0.202 249 K C 2.574 179.105 176.600 -0.116 0.000 1.047 249 K CA 0.555 56.804 56.287 -0.063 0.000 0.942 249 K CB -0.081 32.388 32.500 -0.052 0.000 0.739 249 K HN 0.230 nan 8.250 nan 0.000 0.457 250 R N -0.543 119.854 120.500 -0.172 0.000 2.189 250 R HA -0.079 4.257 4.340 -0.006 0.000 0.218 250 R C 0.765 176.702 176.300 -0.605 0.000 1.074 250 R CA 1.077 56.940 56.100 -0.395 0.000 0.991 250 R CB 0.098 30.082 30.300 -0.526 0.000 0.883 250 R HN 0.300 nan 8.270 nan 0.000 0.457 251 Y N -1.026 119.201 120.300 -0.121 0.000 2.588 251 Y HA 0.187 4.733 4.550 -0.006 0.000 0.247 251 Y C 0.052 175.807 175.900 -0.242 0.000 1.157 251 Y CA -0.746 57.233 58.100 -0.203 0.000 1.215 251 Y CB 0.376 38.602 38.460 -0.390 0.000 1.245 251 Y HN 0.003 nan 8.280 nan 0.000 0.534 252 N N 1.252 119.906 118.700 -0.076 0.000 2.738 252 N HA -0.197 4.539 4.740 -0.006 0.000 0.249 252 N C -1.202 174.235 175.510 -0.121 0.000 1.047 252 N CA 0.543 53.545 53.050 -0.081 0.000 0.707 252 N CB -0.517 37.933 38.487 -0.061 0.000 0.937 252 N HN 0.054 nan 8.380 nan 0.000 0.545 253 K N -0.293 120.017 120.400 -0.151 0.000 2.340 253 K HA 0.543 4.860 4.320 -0.006 0.000 0.244 253 K C 0.425 176.965 176.600 -0.101 0.000 0.973 253 K CA -0.276 55.889 56.287 -0.202 0.000 0.828 253 K CB 1.176 33.410 32.500 -0.443 0.000 1.226 253 K HN 0.326 nan 8.250 nan 0.000 0.437 254 T N -2.423 112.088 114.554 -0.073 0.000 2.847 254 T HA 0.382 4.728 4.350 -0.006 0.000 0.279 254 T C 1.375 176.062 174.700 -0.022 0.000 0.984 254 T CA -0.153 61.925 62.100 -0.037 0.000 0.988 254 T CB 1.196 70.050 68.868 -0.023 0.000 1.040 254 T HN 0.461 nan 8.240 nan 0.000 0.528 255 A N 0.741 123.550 122.820 -0.018 0.000 1.933 255 A HA 0.178 4.494 4.320 -0.006 0.000 0.218 255 A C 2.624 180.202 177.584 -0.010 0.000 1.175 255 A CA 1.801 53.829 52.037 -0.016 0.000 0.628 255 A CB -1.573 17.408 19.000 -0.033 0.000 0.814 255 A HN 1.220 nan 8.150 nan 0.000 0.444 256 A N -0.539 122.274 122.820 -0.012 0.000 1.883 256 A HA -0.249 4.068 4.320 -0.006 0.000 0.217 256 A C 2.118 179.716 177.584 0.024 0.000 1.186 256 A CA 1.751 53.788 52.037 -0.000 0.000 0.624 256 A CB -0.632 18.369 19.000 0.002 0.000 0.822 256 A HN 0.656 nan 8.150 nan 0.000 0.444 257 Q N -0.775 119.040 119.800 0.025 0.000 2.170 257 Q HA -0.109 4.227 4.340 -0.006 0.000 0.203 257 Q C 1.981 178.067 176.000 0.143 0.000 0.976 257 Q CA 1.144 56.981 55.803 0.056 0.000 0.858 257 Q CB -0.236 28.509 28.738 0.012 0.000 0.907 257 Q HN 0.609 nan 8.270 nan 0.000 0.433 258 I N 0.477 121.120 120.570 0.122 0.000 2.202 258 I HA -0.191 3.975 4.170 -0.006 0.000 0.242 258 I C 2.553 178.751 176.117 0.135 0.000 1.091 258 I CA 1.129 62.532 61.300 0.173 0.000 1.368 258 I CB -1.390 36.676 38.000 0.110 0.000 1.058 258 I HN 0.171 nan 8.210 nan 0.000 0.410 259 V N -0.623 119.340 119.914 0.082 0.000 2.407 259 V HA -0.193 3.923 4.120 -0.006 0.000 0.248 259 V C 2.359 178.550 176.094 0.162 0.000 1.055 259 V CA 1.356 63.721 62.300 0.109 0.000 1.049 259 V CB -0.981 30.869 31.823 0.046 0.000 0.662 259 V HN 0.291 nan 8.190 nan 0.000 0.455 260 L N -0.158 121.113 121.223 0.081 0.000 2.056 260 L HA -0.062 4.274 4.340 -0.006 0.000 0.207 260 L C 2.925 179.765 176.870 -0.049 0.000 1.078 260 L CA 2.011 56.863 54.840 0.021 0.000 0.749 260 L CB -0.633 41.411 42.059 -0.024 0.000 0.901 260 L HN 0.332 nan 8.230 nan 0.000 0.433 261 R N 0.452 120.911 120.500 -0.068 0.000 2.081 261 R HA -0.234 4.102 4.340 -0.006 0.000 0.235 261 R C 2.211 178.434 176.300 -0.127 0.000 1.131 261 R CA 1.615 57.583 56.100 -0.220 0.000 0.960 261 R CB -0.905 29.184 30.300 -0.353 0.000 0.856 261 R HN 0.256 nan 8.270 nan 0.000 0.436 262 F N 1.185 121.063 119.950 -0.120 0.000 2.065 262 F HA -0.275 4.248 4.527 -0.006 0.000 0.298 262 F C 1.760 177.514 175.800 -0.076 0.000 1.112 262 F CA 2.163 60.113 58.000 -0.083 0.000 1.212 262 F CB -0.664 38.317 39.000 -0.032 0.000 0.975 262 F HN 0.116 nan 8.300 nan 0.000 0.476 263 N N 1.098 119.619 118.700 -0.298 0.000 2.142 263 N HA -0.140 4.597 4.740 -0.006 0.000 0.186 263 N C 2.110 177.454 175.510 -0.278 0.000 1.023 263 N CA 1.845 54.656 53.050 -0.399 0.000 0.852 263 N CB -0.536 37.883 38.487 -0.114 0.000 0.998 263 N HN 0.659 nan 8.380 nan 0.000 0.424 264 I N -0.545 119.909 120.570 -0.192 0.000 2.493 264 I HA -0.178 3.988 4.170 -0.006 0.000 0.254 264 I C 2.194 178.209 176.117 -0.170 0.000 1.160 264 I CA 1.299 62.507 61.300 -0.153 0.000 1.445 264 I CB -0.378 37.530 38.000 -0.154 0.000 1.086 264 I HN 0.019 nan 8.210 nan 0.000 0.433 265 Q N 2.162 121.826 119.800 -0.227 0.000 2.291 265 Q HA -0.115 4.222 4.340 -0.006 0.000 0.205 265 Q C 1.864 177.747 176.000 -0.195 0.000 0.970 265 Q CA 1.189 56.869 55.803 -0.206 0.000 0.876 265 Q CB 0.059 28.665 28.738 -0.219 0.000 0.935 265 Q HN 0.718 nan 8.270 nan 0.000 0.455 266 R N -1.783 118.563 120.500 -0.256 0.000 2.552 266 R HA 0.299 4.635 4.340 -0.006 0.000 0.314 266 R C 0.595 176.798 176.300 -0.161 0.000 1.041 266 R CA 0.466 56.432 56.100 -0.223 0.000 1.076 266 R CB 0.162 30.271 30.300 -0.319 0.000 1.290 266 R HN 0.147 nan 8.270 nan 0.000 0.563 267 G N 0.695 109.419 108.800 -0.128 0.000 2.147 267 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.244 267 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.244 267 G C -0.130 174.729 174.900 -0.068 0.000 1.005 267 G CA 0.179 45.231 45.100 -0.080 0.000 0.713 267 G HN 0.217 nan 8.290 nan 0.000 0.515 268 V N 1.066 120.924 119.914 -0.094 0.000 2.370 268 V HA 0.469 4.585 4.120 -0.006 0.000 0.279 268 V C 1.047 177.128 176.094 -0.022 0.000 1.029 268 V CA -0.807 61.457 62.300 -0.061 0.000 0.870 268 V CB 1.720 33.485 31.823 -0.098 0.000 0.984 268 V HN 0.249 nan 8.190 nan 0.000 0.451 269 V N 6.438 126.367 119.914 0.025 0.000 2.655 269 V HA 0.207 4.324 4.120 -0.006 0.000 0.300 269 V C 0.221 176.364 176.094 0.081 0.000 1.044 269 V CA 0.066 62.408 62.300 0.069 0.000 1.095 269 V CB 1.440 33.330 31.823 0.111 0.000 0.952 269 V HN 0.757 nan 8.190 nan 0.000 0.485 270 V N 4.380 124.341 119.914 0.078 0.000 2.604 270 V HA 0.704 4.820 4.120 -0.006 0.000 0.305 270 V C -0.273 175.873 176.094 0.087 0.000 1.043 270 V CA -0.689 61.662 62.300 0.084 0.000 0.888 270 V CB 1.743 33.598 31.823 0.053 0.000 0.995 270 V HN 0.784 nan 8.190 nan 0.000 0.429 271 I N 1.217 121.853 120.570 0.110 0.000 2.954 271 I HA 0.527 4.693 4.170 -0.006 0.000 0.312 271 I C -2.525 173.672 176.117 0.134 0.000 1.391 271 I CA -1.865 59.486 61.300 0.085 0.000 0.906 271 I CB 1.211 39.252 38.000 0.068 0.000 2.079 271 I HN 0.417 nan 8.210 nan 0.000 0.618 272 P HA -0.001 nan 4.420 nan 0.000 0.268 272 P C -0.609 176.764 177.300 0.121 0.000 1.204 272 P CA 0.110 63.290 63.100 0.133 0.000 0.768 272 P CB 1.267 33.048 31.700 0.135 0.000 0.842 273 K N 2.297 122.736 120.400 0.064 0.000 2.159 273 K HA 0.453 4.769 4.320 -0.006 0.000 0.266 273 K C -1.086 175.490 176.600 -0.040 0.000 0.975 273 K CA -0.460 55.826 56.287 -0.001 0.000 0.865 273 K CB 0.885 33.333 32.500 -0.086 0.000 1.087 273 K HN 0.450 nan 8.250 nan 0.000 0.446 274 S N 4.756 120.452 115.700 -0.007 0.000 2.562 274 S HA 0.468 4.934 4.470 -0.006 0.000 0.274 274 S C -0.824 173.924 174.600 0.247 0.000 1.160 274 S CA -0.625 57.594 58.200 0.032 0.000 0.933 274 S CB 0.430 63.672 63.200 0.069 0.000 1.100 274 S HN 0.586 nan 8.310 nan 0.000 0.468 275 F N 3.253 123.178 119.950 -0.040 0.000 2.772 275 F HA 0.334 4.858 4.527 -0.006 0.000 0.302 275 F C 1.012 176.789 175.800 -0.039 0.000 1.136 275 F CA -0.620 57.350 58.000 -0.051 0.000 1.322 275 F CB 0.460 39.426 39.000 -0.057 0.000 0.967 275 F HN 0.463 nan 8.300 nan 0.000 0.513 276 N N 1.943 120.732 118.700 0.148 0.000 2.443 276 N HA 0.095 4.831 4.740 -0.006 0.000 0.269 276 N C 0.798 176.343 175.510 0.058 0.000 0.985 276 N CA -0.199 52.898 53.050 0.079 0.000 0.921 276 N CB 1.731 40.252 38.487 0.057 0.000 1.195 276 N HN 0.217 nan 8.380 nan 0.000 0.492 277 L N 4.328 125.573 121.223 0.037 0.000 2.011 277 L HA -0.231 4.106 4.340 -0.006 0.000 0.225 277 L C 1.853 178.751 176.870 0.046 0.000 1.084 277 L CA 2.067 56.924 54.840 0.029 0.000 0.791 277 L CB -0.323 41.747 42.059 0.018 0.000 0.898 277 L HN 0.608 nan 8.230 nan 0.000 0.440 278 E N -0.350 119.878 120.200 0.046 0.000 2.106 278 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 278 E C 2.378 179.020 176.600 0.070 0.000 0.984 278 E CA 1.222 57.655 56.400 0.054 0.000 0.806 278 E CB -0.250 29.474 29.700 0.040 0.000 0.750 278 E HN 0.595 nan 8.360 nan 0.000 0.458 279 R N 0.191 120.731 120.500 0.066 0.000 2.115 279 R HA 0.058 4.394 4.340 -0.006 0.000 0.226 279 R C 2.543 178.916 176.300 0.121 0.000 1.100 279 R CA 0.599 56.745 56.100 0.077 0.000 0.980 279 R CB -0.244 30.088 30.300 0.055 0.000 0.875 279 R HN 0.169 nan 8.270 nan 0.000 0.445 280 I N 1.224 121.865 120.570 0.118 0.000 2.226 280 I HA -0.307 3.859 4.170 -0.006 0.000 0.245 280 I C 2.083 178.371 176.117 0.285 0.000 1.100 280 I CA 1.547 62.938 61.300 0.152 0.000 1.374 280 I CB -0.142 37.877 38.000 0.030 0.000 1.057 280 I HN 0.135 nan 8.210 nan 0.000 0.413 281 K N 0.329 120.856 120.400 0.212 0.000 2.062 281 K HA -0.211 4.105 4.320 -0.006 0.000 0.205 281 K C 2.038 178.784 176.600 0.243 0.000 1.051 281 K CA 1.316 57.753 56.287 0.250 0.000 0.941 281 K CB -0.233 32.365 32.500 0.164 0.000 0.719 281 K HN 0.334 nan 8.250 nan 0.000 0.440 282 E N 1.490 121.789 120.200 0.165 0.000 2.058 282 E HA -0.232 4.114 4.350 -0.006 0.000 0.194 282 E C 1.545 178.218 176.600 0.122 0.000 0.997 282 E CA 1.358 57.828 56.400 0.117 0.000 0.801 282 E CB 0.041 29.786 29.700 0.076 0.000 0.746 282 E HN 0.201 nan 8.360 nan 0.000 0.450 283 N N -0.139 118.661 118.700 0.167 0.000 2.364 283 N HA -0.148 4.588 4.740 -0.006 0.000 0.183 283 N C 1.335 176.913 175.510 0.114 0.000 1.022 283 N CA 0.753 53.892 53.050 0.149 0.000 0.883 283 N CB -0.363 38.254 38.487 0.217 0.000 0.965 283 N HN 0.242 nan 8.380 nan 0.000 0.438 284 F N 1.739 121.690 119.950 0.001 0.000 2.615 284 F HA 0.102 4.625 4.527 -0.006 0.000 0.297 284 F C 0.606 176.356 175.800 -0.084 0.000 1.124 284 F CA 0.292 58.202 58.000 -0.149 0.000 1.451 284 F CB 0.121 39.048 39.000 -0.121 0.000 1.103 284 F HN -0.138 nan 8.300 nan 0.000 0.569 285 Q N 2.155 121.932 119.800 -0.039 0.000 3.223 285 Q HA 0.147 4.483 4.340 -0.006 0.000 0.299 285 Q C 0.660 176.586 176.000 -0.124 0.000 1.385 285 Q CA 0.352 56.116 55.803 -0.065 0.000 0.942 285 Q CB -1.039 27.721 28.738 0.036 0.000 1.748 285 Q HN 0.698 nan 8.270 nan 0.000 0.523 286 I N -4.623 115.681 120.570 -0.444 0.000 3.817 286 I HA 0.294 4.461 4.170 -0.006 0.000 0.325 286 I C -0.307 175.317 176.117 -0.822 0.000 1.550 286 I CA -0.249 60.761 61.300 -0.483 0.000 1.100 286 I CB 0.104 37.733 38.000 -0.618 0.000 1.216 286 I HN -0.103 nan 8.210 nan 0.000 0.481 287 F N 1.518 121.341 119.950 -0.212 0.000 2.729 287 F HA 0.215 4.738 4.527 -0.006 0.000 0.315 287 F C 1.218 176.957 175.800 -0.101 0.000 1.102 287 F CA -0.492 57.377 58.000 -0.219 0.000 1.204 287 F CB 0.270 39.112 39.000 -0.262 0.000 1.052 287 F HN 0.179 nan 8.300 nan 0.000 0.551 288 D N 0.150 120.630 120.400 0.133 0.000 2.402 288 D HA 0.118 4.754 4.640 -0.006 0.000 0.216 288 D C 0.103 176.539 176.300 0.227 0.000 1.128 288 D CA 0.079 54.172 54.000 0.155 0.000 0.833 288 D CB -0.357 40.525 40.800 0.138 0.000 0.971 288 D HN 0.220 nan 8.370 nan 0.000 0.503 289 F N -0.610 119.279 119.950 -0.101 0.000 2.817 289 F HA 0.683 5.206 4.527 -0.006 0.000 0.317 289 F C -1.582 174.077 175.800 -0.235 0.000 1.168 289 F CA -1.222 56.677 58.000 -0.169 0.000 0.911 289 F CB 0.943 39.789 39.000 -0.257 0.000 1.337 289 F HN -0.115 nan 8.300 nan 0.000 0.464 290 S N 0.759 116.131 115.700 -0.547 0.000 2.607 290 S HA 0.818 5.285 4.470 -0.006 0.000 0.273 290 S C -1.720 172.601 174.600 -0.465 0.000 1.148 290 S CA -1.028 56.802 58.200 -0.616 0.000 0.833 290 S CB 1.764 64.793 63.200 -0.285 0.000 1.130 290 S HN 0.913 nan 8.310 nan 0.000 0.470 291 L N 2.369 123.402 121.223 -0.316 0.000 2.307 291 L HA 0.531 4.867 4.340 -0.006 0.000 0.282 291 L C 0.987 177.861 176.870 0.006 0.000 1.051 291 L CA -0.705 54.083 54.840 -0.087 0.000 0.804 291 L CB 1.786 43.837 42.059 -0.012 0.000 1.197 291 L HN 1.011 nan 8.230 nan 0.000 0.431 292 T N -2.046 112.570 114.554 0.103 0.000 2.802 292 T HA 0.065 4.411 4.350 -0.006 0.000 0.305 292 T C 1.022 175.759 174.700 0.062 0.000 1.053 292 T CA -0.681 61.471 62.100 0.085 0.000 1.058 292 T CB 1.000 69.936 68.868 0.114 0.000 0.988 292 T HN 0.524 nan 8.240 nan 0.000 0.539 293 E N 0.308 120.534 120.200 0.043 0.000 2.160 293 E HA -0.163 4.183 4.350 -0.006 0.000 0.195 293 E C 1.919 178.549 176.600 0.049 0.000 0.991 293 E CA 1.275 57.697 56.400 0.037 0.000 0.810 293 E CB -0.262 29.452 29.700 0.023 0.000 0.742 293 E HN 0.928 nan 8.360 nan 0.000 0.466 294 E N 0.939 121.170 120.200 0.052 0.000 2.047 294 E HA -0.190 4.156 4.350 -0.006 0.000 0.191 294 E C 1.684 178.320 176.600 0.061 0.000 0.987 294 E CA 0.966 57.396 56.400 0.049 0.000 0.799 294 E CB 0.105 29.832 29.700 0.045 0.000 0.752 294 E HN 0.311 nan 8.360 nan 0.000 0.449 295 E N -0.085 120.166 120.200 0.084 0.000 2.110 295 E HA -0.181 4.166 4.350 -0.006 0.000 0.193 295 E C 2.166 178.825 176.600 0.098 0.000 0.988 295 E CA 0.969 57.428 56.400 0.098 0.000 0.804 295 E CB -0.047 29.744 29.700 0.152 0.000 0.745 295 E HN 0.308 nan 8.360 nan 0.000 0.458 296 M N 0.826 120.499 119.600 0.122 0.000 2.159 296 M HA -0.153 4.323 4.480 -0.006 0.000 0.263 296 M C 1.924 178.323 176.300 0.165 0.000 1.063 296 M CA 1.560 56.981 55.300 0.201 0.000 1.110 296 M CB -0.591 32.100 32.600 0.152 0.000 1.374 296 M HN 0.008 nan 8.290 nan 0.000 0.411 297 K N -0.098 120.358 120.400 0.093 0.000 2.097 297 K HA -0.135 4.182 4.320 -0.006 0.000 0.205 297 K C 1.562 178.179 176.600 0.029 0.000 1.050 297 K CA 1.038 57.361 56.287 0.061 0.000 0.938 297 K CB -0.097 32.427 32.500 0.040 0.000 0.718 297 K HN 0.268 nan 8.250 nan 0.000 0.442 298 D N 1.069 121.482 120.400 0.021 0.000 2.117 298 D HA -0.140 4.496 4.640 -0.006 0.000 0.197 298 D C 1.847 178.117 176.300 -0.050 0.000 0.987 298 D CA 1.128 55.126 54.000 -0.003 0.000 0.829 298 D CB -0.090 40.717 40.800 0.010 0.000 0.961 298 D HN 0.209 nan 8.370 nan 0.000 0.460 299 I N 0.852 121.357 120.570 -0.110 0.000 2.353 299 I HA -0.153 4.014 4.170 -0.006 0.000 0.248 299 I C 2.181 178.093 176.117 -0.342 0.000 1.119 299 I CA 0.759 61.867 61.300 -0.321 0.000 1.417 299 I CB -0.161 37.456 38.000 -0.638 0.000 1.078 299 I HN -0.081 nan 8.210 nan 0.000 0.421 300 E N 1.125 121.238 120.200 -0.146 0.000 2.153 300 E HA -0.188 4.158 4.350 -0.006 0.000 0.194 300 E C 2.214 178.798 176.600 -0.026 0.000 0.988 300 E CA 1.149 57.544 56.400 -0.008 0.000 0.811 300 E CB -0.112 29.649 29.700 0.102 0.000 0.746 300 E HN 0.500 nan 8.360 nan 0.000 0.466 301 A N 0.654 123.456 122.820 -0.030 0.000 2.168 301 A HA -0.046 4.270 4.320 -0.006 0.000 0.215 301 A C 1.927 179.504 177.584 -0.012 0.000 1.152 301 A CA 0.498 52.525 52.037 -0.018 0.000 0.716 301 A CB -0.290 18.703 19.000 -0.012 0.000 0.794 301 A HN 0.142 nan 8.150 nan 0.000 0.465 302 L N -0.398 120.822 121.223 -0.006 0.000 2.478 302 L HA -0.018 4.318 4.340 -0.006 0.000 0.223 302 L C 0.823 177.750 176.870 0.094 0.000 1.140 302 L CA -0.197 54.684 54.840 0.068 0.000 0.842 302 L CB -0.727 41.413 42.059 0.136 0.000 0.953 302 L HN 0.351 nan 8.230 nan 0.000 0.452 303 N N 1.706 120.430 118.700 0.041 0.000 2.315 303 N HA -0.122 4.614 4.740 -0.006 0.000 0.270 303 N C 0.660 176.161 175.510 -0.014 0.000 1.329 303 N CA 0.794 53.858 53.050 0.024 0.000 0.860 303 N CB 0.506 38.965 38.487 -0.047 0.000 1.095 303 N HN 0.130 nan 8.380 nan 0.000 0.487 304 K N 2.237 122.633 120.400 -0.007 0.000 2.353 304 K HA 0.049 4.365 4.320 -0.006 0.000 0.195 304 K C 0.154 176.752 176.600 -0.005 0.000 1.031 304 K CA -0.090 56.157 56.287 -0.067 0.000 1.079 304 K CB 0.124 32.510 32.500 -0.189 0.000 0.857 304 K HN 0.681 nan 8.250 nan 0.000 0.535 305 N N 0.950 119.682 118.700 0.052 0.000 2.735 305 N HA -0.158 4.578 4.740 -0.006 0.000 0.248 305 N C -1.685 173.999 175.510 0.289 0.000 1.083 305 N CA 0.439 53.566 53.050 0.129 0.000 0.703 305 N CB -1.118 37.380 38.487 0.019 0.000 1.005 305 N HN -0.067 nan 8.380 nan 0.000 0.550 306 V N 1.255 121.323 119.914 0.256 0.000 2.483 306 V HA 0.448 4.564 4.120 -0.006 0.000 0.297 306 V C 0.536 176.445 176.094 -0.309 0.000 1.027 306 V CA -0.733 61.542 62.300 -0.041 0.000 0.855 306 V CB 1.727 33.464 31.823 -0.144 0.000 0.995 306 V HN 0.175 nan 8.190 nan 0.000 0.424 307 R N 3.168 123.314 120.500 -0.590 0.000 2.410 307 R HA 0.451 4.787 4.340 -0.006 0.000 0.288 307 R C 0.207 176.278 176.300 -0.382 0.000 1.051 307 R CA -0.225 55.411 56.100 -0.773 0.000 1.021 307 R CB 1.013 30.782 30.300 -0.884 0.000 1.032 307 R HN 0.656 nan 8.270 nan 0.000 0.481 308 F N 0.400 120.298 119.950 -0.087 0.000 2.473 308 F HA 0.050 4.573 4.527 -0.006 0.000 0.294 308 F C 0.717 176.507 175.800 -0.017 0.000 1.103 308 F CA 0.043 58.017 58.000 -0.043 0.000 1.442 308 F CB 0.777 39.759 39.000 -0.030 0.000 1.097 308 F HN 0.130 nan 8.300 nan 0.000 0.547 309 V N 0.903 120.945 119.914 0.212 0.000 2.275 309 V HA 0.149 4.265 4.120 -0.006 0.000 0.272 309 V C 0.161 176.401 176.094 0.244 0.000 1.028 309 V CA -0.374 62.123 62.300 0.329 0.000 0.810 309 V CB 0.846 32.994 31.823 0.543 0.000 1.043 309 V HN 0.217 nan 8.190 nan 0.000 0.453 310 E N 3.541 123.889 120.200 0.246 0.000 2.364 310 E HA 0.262 4.609 4.350 -0.006 0.000 0.196 310 E C 0.575 177.444 176.600 0.450 0.000 0.990 310 E CA -0.002 56.582 56.400 0.306 0.000 0.886 310 E CB 0.312 30.122 29.700 0.185 0.000 0.866 310 E HN 0.628 nan 8.360 nan 0.000 0.493 311 L N 1.355 122.751 121.223 0.288 0.000 3.678 311 L HA -0.272 4.064 4.340 -0.006 0.000 0.425 311 L C 1.005 177.924 176.870 0.083 0.000 1.240 311 L CA -0.267 54.640 54.840 0.111 0.000 0.876 311 L CB -1.729 40.505 42.059 0.291 0.000 1.766 311 L HN 0.286 nan 8.230 nan 0.000 0.917 312 L N -0.323 120.924 121.223 0.040 0.000 2.127 312 L HA -0.239 4.097 4.340 -0.006 0.000 0.211 312 L C 2.697 179.486 176.870 -0.136 0.000 1.089 312 L CA 2.018 56.845 54.840 -0.022 0.000 0.757 312 L CB -0.404 41.661 42.059 0.010 0.000 0.899 312 L HN 0.690 nan 8.230 nan 0.000 0.434 313 M N -1.974 117.463 119.600 -0.272 0.000 2.446 313 M HA -0.181 4.296 4.480 -0.006 0.000 0.263 313 M C 0.922 177.043 176.300 -0.299 0.000 1.066 313 M CA 1.632 56.748 55.300 -0.307 0.000 1.087 313 M CB -0.841 31.505 32.600 -0.424 0.000 1.406 313 M HN 0.291 nan 8.290 nan 0.000 0.459 314 W N 2.616 123.826 121.300 -0.151 0.000 2.966 314 W HA 0.307 4.963 4.660 -0.006 0.000 0.406 314 W C 1.752 178.170 176.519 -0.169 0.000 1.027 314 W CA -0.420 56.864 57.345 -0.101 0.000 1.930 314 W CB -0.866 28.550 29.460 -0.074 0.000 1.144 314 W HN 0.494 nan 8.180 nan 0.000 0.626 315 R N 1.163 121.467 120.500 -0.327 0.000 2.285 315 R HA -0.107 4.229 4.340 -0.006 0.000 0.213 315 R C 0.920 177.117 176.300 -0.171 0.000 1.068 315 R CA 1.759 57.293 56.100 -0.943 0.000 1.004 315 R CB -0.593 29.237 30.300 -0.782 0.000 0.873 315 R HN -0.008 nan 8.270 nan 0.000 0.467 316 D N -0.349 120.101 120.400 0.085 0.000 2.339 316 D HA -0.105 4.531 4.640 -0.006 0.000 0.217 316 D C 0.057 176.528 176.300 0.284 0.000 1.050 316 D CA -0.093 54.023 54.000 0.194 0.000 0.856 316 D CB -0.421 40.499 40.800 0.199 0.000 0.922 316 D HN 0.253 nan 8.370 nan 0.000 0.518 317 H N 1.572 120.738 119.070 0.161 0.000 2.722 317 H HA 0.117 4.669 4.556 -0.006 0.000 0.328 317 H C -1.588 173.760 175.328 0.034 0.000 1.067 317 H CA -1.220 54.801 56.048 -0.045 0.000 1.447 317 H CB 1.879 31.378 29.762 -0.439 0.000 1.469 317 H HN -0.203 nan 8.280 nan 0.000 0.544 318 P HA -0.151 nan 4.420 nan 0.000 0.217 318 P C 0.470 177.873 177.300 0.171 0.000 1.151 318 P CA 1.284 64.419 63.100 0.058 0.000 0.849 318 P CB 0.407 32.069 31.700 -0.063 0.000 0.787 319 E N -1.933 118.475 120.200 0.346 0.000 2.437 319 E HA 0.053 4.400 4.350 -0.006 0.000 0.195 319 E C -0.218 176.345 176.600 -0.061 0.000 1.029 319 E CA -0.666 55.784 56.400 0.083 0.000 0.948 319 E CB -0.807 28.871 29.700 -0.036 0.000 1.082 319 E HN 0.406 nan 8.360 nan 0.000 0.456 320 Y N 3.306 123.557 120.300 -0.080 0.000 2.729 320 Y HA -0.016 4.531 4.550 -0.006 0.000 0.331 320 Y C -1.142 174.578 175.900 -0.300 0.000 1.208 320 Y CA -1.036 56.913 58.100 -0.252 0.000 1.521 320 Y CB 0.927 39.261 38.460 -0.211 0.000 1.233 320 Y HN 0.004 nan 8.280 nan 0.000 0.539 321 P HA -0.091 nan 4.420 nan 0.000 0.236 321 P C 0.469 177.552 177.300 -0.362 0.000 1.177 321 P CA 1.162 63.898 63.100 -0.606 0.000 0.773 321 P CB 0.005 31.353 31.700 -0.586 0.000 0.878 322 F N -1.455 118.002 119.950 -0.821 0.000 2.692 322 F HA 0.134 4.657 4.527 -0.006 0.000 0.303 322 F C 2.299 178.072 175.800 -0.044 0.000 1.114 322 F CA -0.549 57.209 58.000 -0.404 0.000 1.361 322 F CB -0.314 38.426 39.000 -0.432 0.000 1.063 322 F HN -0.022 nan 8.300 nan 0.000 0.550 323 H N 0.005 119.248 119.070 0.288 0.000 2.372 323 H HA 0.002 4.555 4.556 -0.006 0.000 0.301 323 H C 0.489 175.908 175.328 0.150 0.000 1.065 323 H CA 0.703 56.911 56.048 0.267 0.000 1.364 323 H CB -0.291 29.611 29.762 0.234 0.000 1.406 323 H HN 0.118 nan 8.280 nan 0.000 0.521 324 D N 0.897 121.425 120.400 0.214 0.000 2.382 324 D HA -0.063 4.574 4.640 -0.006 0.000 0.240 324 D C 1.530 177.893 176.300 0.105 0.000 1.146 324 D CA 0.101 54.156 54.000 0.092 0.000 0.897 324 D CB 1.056 41.841 40.800 -0.025 0.000 1.197 324 D HN 0.320 nan 8.370 nan 0.000 0.432 325 E N 0.680 120.929 120.200 0.082 0.000 2.097 325 E HA -0.203 4.143 4.350 -0.006 0.000 0.196 325 E C -0.164 176.583 176.600 0.245 0.000 1.000 325 E CA 1.367 57.863 56.400 0.160 0.000 0.804 325 E CB 0.181 29.999 29.700 0.197 0.000 0.740 325 E HN 0.608 nan 8.360 nan 0.000 0.454 326 Y N 0.000 120.307 120.300 0.011 0.000 2.660 326 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 326 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 326 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758