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 2v4n_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMRILLSNDD GVHAPGIQTL AKALREFADV QVVAPDRNRS GASNSLTLES DATA SEQUENCE SLRTFTFDNG DIAVQMGTPT DCVYLGVNAL MRPRPDIVVS GINAGPNLGD DATA SEQUENCE DVIYSGTVAA AMEGRHLGFP ALAVSLNGYQ HYDTAAAVTC ALLRGLSREP DATA SEQUENCE LRTGRILNVN VPDLPLAQVK GIRVTRCGSR HPADKVIPQE DPRGNTLYWI DATA SEQUENCE GPPGDKYDAG PDTDFAAVDE GYVSVTPLHV DLTAHSAHDV VSDWLDSVGV DATA SEQUENCE GTQW 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.615 174.600 0.024 0.000 1.055 0 S CA 0.000 58.223 58.200 0.039 0.000 1.107 0 S CB 0.000 63.217 63.200 0.028 0.000 0.593 1 M N 4.171 123.777 119.600 0.010 0.000 2.219 1 M HA 0.273 4.752 4.480 -0.000 0.000 0.353 1 M C 0.313 176.590 176.300 -0.038 0.000 1.304 1 M CA 0.344 55.623 55.300 -0.035 0.000 1.115 1 M CB 0.422 32.972 32.600 -0.083 0.000 1.664 1 M HN 0.488 nan 8.290 nan 0.000 0.459 2 R N 4.706 125.194 120.500 -0.019 0.000 2.207 2 R HA 0.540 4.880 4.340 -0.000 0.000 0.334 2 R C -0.983 175.301 176.300 -0.026 0.000 1.013 2 R CA -0.285 55.803 56.100 -0.020 0.000 0.858 2 R CB 0.658 30.961 30.300 0.005 0.000 1.094 2 R HN 0.643 nan 8.270 nan 0.000 0.457 3 I N 4.288 124.829 120.570 -0.049 0.000 2.362 3 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 3 I C -0.495 175.603 176.117 -0.032 0.000 0.994 3 I CA -1.139 60.133 61.300 -0.046 0.000 1.158 3 I CB 1.728 39.681 38.000 -0.078 0.000 1.315 3 I HN 0.275 nan 8.210 nan 0.000 0.451 4 L N 7.997 129.213 121.223 -0.012 0.000 2.283 4 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 4 L C -0.856 176.011 176.870 -0.005 0.000 1.073 4 L CA -0.161 54.676 54.840 -0.005 0.000 0.822 4 L CB 0.879 42.943 42.059 0.008 0.000 1.186 4 L HN 0.477 nan 8.230 nan 0.000 0.436 5 L N 5.113 126.328 121.223 -0.012 0.000 2.287 5 L HA 0.679 5.019 4.340 -0.000 0.000 0.287 5 L C -0.132 176.737 176.870 -0.003 0.000 1.022 5 L CA 0.686 55.518 54.840 -0.013 0.000 0.814 5 L CB 1.339 43.380 42.059 -0.031 0.000 1.217 5 L HN 0.747 nan 8.230 nan 0.000 0.420 6 S N 3.617 119.321 115.700 0.007 0.000 2.851 6 S HA 0.873 5.343 4.470 -0.000 0.000 0.317 6 S C -1.049 173.560 174.600 0.015 0.000 1.144 6 S CA -0.407 57.801 58.200 0.014 0.000 0.862 6 S CB 1.260 64.477 63.200 0.028 0.000 1.259 6 S HN 0.995 nan 8.310 nan 0.000 0.564 7 N N -0.133 118.580 118.700 0.022 0.000 3.387 7 N HA 0.219 4.959 4.740 -0.000 0.000 0.294 7 N C -1.234 174.299 175.510 0.039 0.000 1.519 7 N CA -0.143 52.925 53.050 0.029 0.000 0.875 7 N CB -0.218 38.280 38.487 0.019 0.000 1.657 7 N HN 0.543 nan 8.380 nan 0.000 0.527 8 D N -1.882 118.546 120.400 0.048 0.000 2.454 8 D HA 0.123 4.763 4.640 -0.000 0.000 0.214 8 D C -0.117 176.215 176.300 0.054 0.000 1.088 8 D CA 0.273 54.305 54.000 0.054 0.000 0.855 8 D CB -0.009 40.830 40.800 0.065 0.000 1.025 8 D HN 0.400 nan 8.370 nan 0.000 0.502 9 D N 1.181 121.612 120.400 0.052 0.000 2.348 9 D HA 0.212 4.852 4.640 -0.000 0.000 0.216 9 D C 1.322 177.643 176.300 0.035 0.000 0.970 9 D CA 1.372 55.402 54.000 0.051 0.000 0.889 9 D CB 0.296 41.130 40.800 0.057 0.000 0.912 9 D HN 0.484 nan 8.370 nan 0.000 0.524 10 G N -0.080 108.729 108.800 0.015 0.000 2.663 10 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 10 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 10 G C 0.943 175.791 174.900 -0.087 0.000 1.288 10 G CA -0.287 44.806 45.100 -0.011 0.000 0.836 10 G HN 0.352 nan 8.290 nan 0.000 0.584 11 V N -2.576 117.222 119.914 -0.194 0.000 2.688 11 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 11 V C 1.855 177.675 176.094 -0.457 0.000 1.084 11 V CA 2.445 64.537 62.300 -0.348 0.000 1.103 11 V CB -0.691 30.860 31.823 -0.453 0.000 0.688 11 V HN 0.813 nan 8.190 nan 0.000 0.480 12 H N 0.789 119.779 119.070 -0.132 0.000 2.539 12 H HA 0.572 5.128 4.556 -0.000 0.000 0.269 12 H C 1.276 176.537 175.328 -0.110 0.000 0.980 12 H CA 0.379 56.340 56.048 -0.145 0.000 1.152 12 H CB -0.003 29.687 29.762 -0.121 0.000 1.407 12 H HN 0.625 nan 8.280 nan 0.000 0.564 13 A N 3.179 125.982 122.820 -0.029 0.000 2.440 13 A HA 0.165 4.485 4.320 -0.000 0.000 0.251 13 A C -0.931 176.571 177.584 -0.138 0.000 1.089 13 A CA -1.095 50.910 52.037 -0.053 0.000 0.779 13 A CB 0.627 19.603 19.000 -0.039 0.000 1.022 13 A HN 0.049 nan 8.150 nan 0.000 0.492 14 P HA -0.141 nan 4.420 nan 0.000 0.218 14 P C 1.568 178.494 177.300 -0.623 0.000 1.149 14 P CA 1.815 64.714 63.100 -0.335 0.000 0.817 14 P CB -0.007 31.517 31.700 -0.294 0.000 0.785 15 G N 0.618 108.979 108.800 -0.732 0.000 2.421 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 15 G C 1.623 176.373 174.900 -0.252 0.000 1.171 15 G CA 0.443 45.162 45.100 -0.636 0.000 0.775 15 G HN 0.307 nan 8.290 nan 0.000 0.543 16 I N -0.277 120.194 120.570 -0.165 0.000 2.353 16 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 16 I C 2.726 178.776 176.117 -0.113 0.000 1.119 16 I CA 0.784 62.023 61.300 -0.102 0.000 1.417 16 I CB 0.046 38.000 38.000 -0.077 0.000 1.078 16 I HN 0.115 nan 8.210 nan 0.000 0.421 17 Q N 0.058 119.772 119.800 -0.143 0.000 2.079 17 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 17 Q C 2.155 178.093 176.000 -0.104 0.000 0.974 17 Q CA 2.083 57.813 55.803 -0.120 0.000 0.840 17 Q CB -0.733 27.933 28.738 -0.120 0.000 0.898 17 Q HN 0.465 nan 8.270 nan 0.000 0.430 18 T N 2.100 116.571 114.554 -0.138 0.000 2.708 18 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 18 T C 1.902 176.582 174.700 -0.035 0.000 1.037 18 T CA 1.035 63.086 62.100 -0.081 0.000 1.146 18 T CB -0.319 68.493 68.868 -0.094 0.000 0.865 18 T HN 0.087 nan 8.240 nan 0.000 0.435 19 L N 1.412 122.611 121.223 -0.040 0.000 2.046 19 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 19 L C 2.622 179.473 176.870 -0.032 0.000 1.077 19 L CA 1.778 56.613 54.840 -0.008 0.000 0.747 19 L CB -1.130 40.931 42.059 0.003 0.000 0.896 19 L HN 0.228 nan 8.230 nan 0.000 0.432 20 A N -0.574 122.213 122.820 -0.055 0.000 1.883 20 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 20 A C 2.476 180.015 177.584 -0.075 0.000 1.186 20 A CA 2.171 54.165 52.037 -0.072 0.000 0.624 20 A CB -0.700 18.257 19.000 -0.071 0.000 0.822 20 A HN 0.486 nan 8.150 nan 0.000 0.444 21 K N -0.485 119.883 120.400 -0.053 0.000 2.063 21 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 21 K C 2.203 178.784 176.600 -0.031 0.000 1.048 21 K CA 1.315 57.579 56.287 -0.039 0.000 0.928 21 K CB -0.332 32.155 32.500 -0.022 0.000 0.713 21 K HN 0.400 nan 8.250 nan 0.000 0.442 22 A N 1.250 124.066 122.820 -0.007 0.000 1.902 22 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 22 A C 2.108 179.691 177.584 -0.002 0.000 1.181 22 A CA 1.229 53.295 52.037 0.048 0.000 0.623 22 A CB -0.524 18.530 19.000 0.090 0.000 0.818 22 A HN 0.306 nan 8.150 nan 0.000 0.443 23 L N -1.462 119.671 121.223 -0.151 0.000 2.156 23 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 23 L C 2.621 179.084 176.870 -0.678 0.000 1.095 23 L CA 0.946 55.472 54.840 -0.524 0.000 0.770 23 L CB -0.425 41.437 42.059 -0.328 0.000 0.914 23 L HN 0.315 nan 8.230 nan 0.000 0.439 24 R N 0.588 120.894 120.500 -0.325 0.000 2.285 24 R HA -0.126 4.214 4.340 -0.000 0.000 0.213 24 R C 1.648 177.836 176.300 -0.188 0.000 1.068 24 R CA 0.851 56.809 56.100 -0.237 0.000 1.004 24 R CB -0.006 30.217 30.300 -0.129 0.000 0.873 24 R HN 0.566 nan 8.270 nan 0.000 0.467 25 E N -0.402 119.703 120.200 -0.157 0.000 2.479 25 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 25 E C 0.446 177.110 176.600 0.106 0.000 1.049 25 E CA 0.328 56.729 56.400 0.001 0.000 0.870 25 E CB 0.213 29.961 29.700 0.080 0.000 0.944 25 E HN 0.504 nan 8.360 nan 0.000 0.492 26 F N -1.671 118.269 119.950 -0.017 0.000 3.021 26 F HA 0.637 5.164 4.527 -0.000 0.000 0.376 26 F C 0.085 175.869 175.800 -0.028 0.000 1.075 26 F CA -0.651 57.337 58.000 -0.021 0.000 1.073 26 F CB 0.647 39.633 39.000 -0.023 0.000 1.243 26 F HN 0.051 nan 8.300 nan 0.000 0.540 27 A N 0.287 122.854 122.820 -0.423 0.000 2.527 27 A HA 0.618 4.938 4.320 -0.000 0.000 0.293 27 A C -1.575 175.884 177.584 -0.209 0.000 1.117 27 A CA -0.671 51.203 52.037 -0.271 0.000 0.723 27 A CB 0.941 19.718 19.000 -0.373 0.000 1.313 27 A HN 0.116 nan 8.150 nan 0.000 0.411 28 D N 1.327 121.654 120.400 -0.122 0.000 2.316 28 D HA 0.434 5.074 4.640 -0.000 0.000 0.245 28 D C -0.637 175.605 176.300 -0.097 0.000 1.171 28 D CA 0.366 54.312 54.000 -0.091 0.000 0.856 28 D CB 1.436 42.206 40.800 -0.050 0.000 1.090 28 D HN 0.164 nan 8.370 nan 0.000 0.476 29 V N 2.775 122.629 119.914 -0.100 0.000 2.495 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.298 29 V C -0.058 176.002 176.094 -0.056 0.000 1.031 29 V CA -0.755 61.491 62.300 -0.091 0.000 0.871 29 V CB 1.880 33.632 31.823 -0.119 0.000 0.988 29 V HN 0.335 nan 8.190 nan 0.000 0.432 30 Q N 3.688 123.464 119.800 -0.040 0.000 2.325 30 Q HA 0.541 4.881 4.340 -0.000 0.000 0.270 30 Q C -1.286 174.705 176.000 -0.016 0.000 1.020 30 Q CA -0.340 55.449 55.803 -0.023 0.000 0.785 30 Q CB 1.977 30.707 28.738 -0.014 0.000 1.259 30 Q HN 0.553 nan 8.270 nan 0.000 0.452 31 V N 4.880 124.787 119.914 -0.011 0.000 2.432 31 V HA 0.438 4.558 4.120 -0.000 0.000 0.271 31 V C -0.508 175.597 176.094 0.018 0.000 1.046 31 V CA -0.429 61.868 62.300 -0.005 0.000 0.945 31 V CB 1.282 33.095 31.823 -0.017 0.000 0.992 31 V HN 0.641 nan 8.190 nan 0.000 0.471 32 V N 4.831 124.758 119.914 0.021 0.000 2.419 32 V HA 0.866 4.986 4.120 -0.000 0.000 0.287 32 V C 0.093 176.211 176.094 0.039 0.000 1.017 32 V CA -0.232 62.092 62.300 0.039 0.000 0.844 32 V CB 1.206 33.053 31.823 0.040 0.000 1.011 32 V HN 1.014 nan 8.190 nan 0.000 0.429 33 A N 6.361 129.207 122.820 0.044 0.000 2.566 33 A HA 1.039 5.359 4.320 -0.000 0.000 0.292 33 A C -3.195 174.416 177.584 0.045 0.000 1.112 33 A CA -1.884 50.172 52.037 0.032 0.000 0.707 33 A CB 2.138 21.136 19.000 -0.002 0.000 1.302 33 A HN 0.541 nan 8.150 nan 0.000 0.409 34 P HA 0.095 nan 4.420 nan 0.000 0.269 34 P C -0.295 177.036 177.300 0.052 0.000 1.217 34 P CA 0.225 63.356 63.100 0.051 0.000 0.783 34 P CB 0.489 32.217 31.700 0.047 0.000 0.898 35 D N 1.454 121.901 120.400 0.078 0.000 2.349 35 D HA -0.037 4.603 4.640 -0.000 0.000 0.224 35 D C 0.523 176.899 176.300 0.128 0.000 1.029 35 D CA 0.592 54.659 54.000 0.112 0.000 0.879 35 D CB 0.122 40.986 40.800 0.108 0.000 0.906 35 D HN 0.463 nan 8.370 nan 0.000 0.528 36 R N -1.596 118.959 120.500 0.092 0.000 2.762 36 R HA 0.287 4.627 4.340 -0.000 0.000 0.271 36 R C -1.068 175.274 176.300 0.070 0.000 1.038 36 R CA -0.922 55.233 56.100 0.093 0.000 0.906 36 R CB 0.019 30.361 30.300 0.069 0.000 1.259 36 R HN -0.238 nan 8.270 nan 0.000 0.457 37 N N 0.980 119.719 118.700 0.066 0.000 2.427 37 N HA 0.033 4.773 4.740 -0.000 0.000 0.269 37 N C -0.562 174.984 175.510 0.059 0.000 1.235 37 N CA 0.046 53.132 53.050 0.060 0.000 0.934 37 N CB 0.535 39.056 38.487 0.057 0.000 1.121 37 N HN 0.405 nan 8.380 nan 0.000 0.480 38 R N 1.710 122.245 120.500 0.059 0.000 2.696 38 R HA 0.173 4.512 4.340 -0.000 0.000 0.355 38 R C -0.121 176.219 176.300 0.067 0.000 1.138 38 R CA -0.327 55.809 56.100 0.059 0.000 1.059 38 R CB -0.563 29.770 30.300 0.055 0.000 1.380 38 R HN 0.358 nan 8.270 nan 0.000 0.578 39 S N 0.056 115.800 115.700 0.073 0.000 2.558 39 S HA 0.229 4.699 4.470 -0.000 0.000 0.293 39 S C 1.311 175.962 174.600 0.085 0.000 1.292 39 S CA 1.120 59.370 58.200 0.083 0.000 1.063 39 S CB 0.659 63.912 63.200 0.088 0.000 0.831 39 S HN 0.700 nan 8.310 nan 0.000 0.499 40 G N 1.706 110.565 108.800 0.098 0.000 2.159 40 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 40 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 40 G C 0.765 175.732 174.900 0.112 0.000 0.977 40 G CA 0.305 45.471 45.100 0.110 0.000 0.652 40 G HN 1.071 nan 8.290 nan 0.000 0.531 41 A N -0.520 122.355 122.820 0.093 0.000 2.168 41 A HA 0.511 4.831 4.320 -0.000 0.000 0.215 41 A C 1.858 179.490 177.584 0.080 0.000 1.152 41 A CA 1.795 53.878 52.037 0.077 0.000 0.716 41 A CB -0.350 18.688 19.000 0.063 0.000 0.794 41 A HN 2.334 nan 8.150 nan 0.000 0.465 42 S N -0.838 114.920 115.700 0.096 0.000 3.236 42 S HA -0.306 4.164 4.470 -0.000 0.000 0.629 42 S C 0.246 174.875 174.600 0.049 0.000 2.873 42 S CA 1.598 59.844 58.200 0.076 0.000 3.603 42 S CB -1.443 61.804 63.200 0.078 0.000 0.287 42 S HN 0.766 nan 8.310 nan 0.000 1.458 43 N N 1.250 119.968 118.700 0.030 0.000 2.389 43 N HA 0.347 5.087 4.740 -0.000 0.000 0.237 43 N C -0.324 175.197 175.510 0.020 0.000 1.148 43 N CA 0.579 53.644 53.050 0.025 0.000 0.854 43 N CB 0.698 39.194 38.487 0.016 0.000 1.115 43 N HN 0.561 nan 8.380 nan 0.000 0.492 44 S N 1.142 116.858 115.700 0.026 0.000 2.568 44 S HA 0.356 4.826 4.470 -0.000 0.000 0.282 44 S C -0.163 174.442 174.600 0.008 0.000 1.338 44 S CA -0.532 57.678 58.200 0.018 0.000 1.045 44 S CB 0.133 63.349 63.200 0.027 0.000 0.873 44 S HN 0.382 nan 8.310 nan 0.000 0.516 45 L N 1.738 122.955 121.223 -0.010 0.000 2.469 45 L HA 0.689 5.029 4.340 -0.000 0.000 0.256 45 L C -0.861 175.989 176.870 -0.033 0.000 1.006 45 L CA -0.995 53.828 54.840 -0.028 0.000 0.832 45 L CB 1.838 43.857 42.059 -0.068 0.000 1.421 45 L HN 0.411 nan 8.230 nan 0.000 0.410 46 T N 2.837 117.370 114.554 -0.035 0.000 2.727 46 T HA 0.473 4.822 4.350 -0.000 0.000 0.298 46 T C 0.981 175.655 174.700 -0.043 0.000 0.942 46 T CA -0.230 61.854 62.100 -0.026 0.000 0.997 46 T CB 0.816 69.679 68.868 -0.009 0.000 0.917 46 T HN 0.545 nan 8.240 nan 0.000 0.487 47 L N 2.228 123.429 121.223 -0.037 0.000 2.500 47 L HA 0.187 4.527 4.340 -0.000 0.000 0.219 47 L C 2.460 179.315 176.870 -0.025 0.000 1.057 47 L CA 0.198 55.014 54.840 -0.041 0.000 0.854 47 L CB -0.042 41.992 42.059 -0.041 0.000 1.078 47 L HN 0.631 nan 8.230 nan 0.000 0.480 48 E N 0.570 120.760 120.200 -0.016 0.000 2.478 48 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 48 E C 0.560 177.156 176.600 -0.006 0.000 1.045 48 E CA 0.281 56.675 56.400 -0.010 0.000 0.868 48 E CB 0.315 30.010 29.700 -0.008 0.000 0.885 48 E HN 0.345 nan 8.360 nan 0.000 0.505 49 S N -0.547 115.150 115.700 -0.005 0.000 2.595 49 S HA 0.459 4.929 4.470 -0.000 0.000 0.281 49 S C -0.410 174.191 174.600 0.002 0.000 1.117 49 S CA -0.855 57.345 58.200 0.000 0.000 0.873 49 S CB 1.862 65.063 63.200 0.003 0.000 1.108 49 S HN 0.066 nan 8.310 nan 0.000 0.477 50 S N 0.199 115.904 115.700 0.008 0.000 2.614 50 S HA 0.601 5.071 4.470 -0.000 0.000 0.265 50 S C -0.559 174.053 174.600 0.019 0.000 1.303 50 S CA -0.626 57.582 58.200 0.014 0.000 1.000 50 S CB -0.257 62.953 63.200 0.016 0.000 0.935 50 S HN 0.591 nan 8.310 nan 0.000 0.551 51 L N 2.623 123.862 121.223 0.027 0.000 2.329 51 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 51 L C 0.285 177.179 176.870 0.039 0.000 1.014 51 L CA -0.557 54.304 54.840 0.035 0.000 0.814 51 L CB 1.605 43.689 42.059 0.043 0.000 1.257 51 L HN 0.591 nan 8.230 nan 0.000 0.424 52 R N 1.204 121.729 120.500 0.042 0.000 2.407 52 R HA 0.554 4.894 4.340 -0.000 0.000 0.303 52 R C -0.639 175.700 176.300 0.064 0.000 0.981 52 R CA -0.396 55.733 56.100 0.048 0.000 0.905 52 R CB 1.543 31.872 30.300 0.048 0.000 1.099 52 R HN 0.737 nan 8.270 nan 0.000 0.459 53 T N 0.629 115.220 114.554 0.061 0.000 2.895 53 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 53 T C -0.678 174.077 174.700 0.092 0.000 1.014 53 T CA -0.615 61.528 62.100 0.072 0.000 1.037 53 T CB 1.146 70.038 68.868 0.040 0.000 1.006 53 T HN 0.427 nan 8.240 nan 0.000 0.468 54 F N 1.609 121.513 119.950 -0.077 0.000 2.507 54 F HA 0.574 5.101 4.527 -0.000 0.000 0.325 54 F C -0.437 175.217 175.800 -0.243 0.000 1.116 54 F CA -0.417 57.473 58.000 -0.183 0.000 0.930 54 F CB 2.049 40.902 39.000 -0.245 0.000 1.146 54 F HN 0.724 nan 8.300 nan 0.000 0.447 55 T N 6.493 120.602 114.554 -0.742 0.000 2.794 55 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 55 T C -0.547 173.762 174.700 -0.651 0.000 0.987 55 T CA -0.197 61.626 62.100 -0.463 0.000 0.993 55 T CB 0.598 69.303 68.868 -0.271 0.000 0.939 55 T HN 0.284 nan 8.240 nan 0.000 0.449 56 F N 0.736 120.637 119.950 -0.082 0.000 2.368 56 F HA 0.408 4.935 4.527 -0.000 0.000 0.315 56 F C 2.102 177.882 175.800 -0.033 0.000 1.145 56 F CA -0.155 57.849 58.000 0.007 0.000 1.095 56 F CB 0.162 39.222 39.000 0.102 0.000 1.286 56 F HN 0.783 nan 8.300 nan 0.000 0.530 57 D N 0.063 120.582 120.400 0.198 0.000 2.190 57 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 57 D C 1.336 177.678 176.300 0.070 0.000 0.992 57 D CA 1.650 55.705 54.000 0.091 0.000 0.854 57 D CB -0.833 40.023 40.800 0.093 0.000 0.936 57 D HN 0.544 nan 8.370 nan 0.000 0.462 58 N N -0.959 117.798 118.700 0.095 0.000 2.398 58 N HA 0.269 5.009 4.740 -0.000 0.000 0.188 58 N C 1.607 177.142 175.510 0.041 0.000 1.122 58 N CA 1.293 54.374 53.050 0.052 0.000 0.866 58 N CB 0.396 38.903 38.487 0.035 0.000 0.970 58 N HN 0.793 nan 8.380 nan 0.000 0.462 59 G N -0.205 108.628 108.800 0.055 0.000 2.195 59 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 59 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 59 G C -0.648 174.287 174.900 0.057 0.000 0.984 59 G CA 0.085 45.205 45.100 0.034 0.000 0.633 59 G HN 0.453 nan 8.290 nan 0.000 0.525 60 D N 0.680 121.142 120.400 0.103 0.000 2.458 60 D HA 0.378 5.018 4.640 -0.000 0.000 0.243 60 D C 0.900 177.327 176.300 0.211 0.000 1.146 60 D CA 0.480 54.555 54.000 0.125 0.000 0.877 60 D CB 0.698 41.551 40.800 0.088 0.000 1.176 60 D HN 0.402 nan 8.370 nan 0.000 0.461 61 I N 1.611 122.265 120.570 0.140 0.000 2.336 61 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 61 I C 0.261 176.488 176.117 0.183 0.000 0.991 61 I CA -0.772 60.610 61.300 0.137 0.000 1.227 61 I CB 1.486 39.526 38.000 0.066 0.000 1.366 61 I HN 0.266 nan 8.210 nan 0.000 0.466 62 A N 6.539 129.516 122.820 0.263 0.000 2.292 62 A HA 0.682 5.002 4.320 -0.000 0.000 0.319 62 A C -0.479 177.204 177.584 0.165 0.000 1.206 62 A CA -0.507 51.677 52.037 0.245 0.000 0.835 62 A CB 1.055 20.303 19.000 0.413 0.000 1.164 62 A HN 0.466 nan 8.150 nan 0.000 0.505 63 V N 4.014 123.999 119.914 0.118 0.000 2.368 63 V HA 0.121 4.241 4.120 -0.000 0.000 0.266 63 V C 0.508 176.653 176.094 0.085 0.000 1.045 63 V CA -0.395 61.961 62.300 0.094 0.000 0.899 63 V CB 0.843 32.712 31.823 0.077 0.000 1.006 63 V HN 0.942 nan 8.190 nan 0.000 0.470 64 Q N 6.017 125.865 119.800 0.080 0.000 2.239 64 Q HA 0.059 4.398 4.340 -0.000 0.000 0.286 64 Q C 0.611 176.637 176.000 0.043 0.000 1.102 64 Q CA 0.270 56.105 55.803 0.055 0.000 0.936 64 Q CB 0.335 29.100 28.738 0.045 0.000 1.127 64 Q HN 0.724 nan 8.270 nan 0.000 0.380 65 M N -0.151 119.472 119.600 0.038 0.000 2.835 65 M HA -0.183 4.297 4.480 -0.000 0.000 0.177 65 M C 0.429 176.751 176.300 0.036 0.000 0.640 65 M CA 1.194 56.514 55.300 0.032 0.000 0.635 65 M CB -2.661 29.953 32.600 0.023 0.000 2.307 65 M HN 0.696 nan 8.290 nan 0.000 0.400 66 G N 1.749 110.577 108.800 0.046 0.000 2.403 66 G HA2 0.400 4.360 3.960 -0.000 0.000 0.259 66 G HA3 0.400 4.360 3.960 -0.000 0.000 0.259 66 G C 0.680 175.608 174.900 0.047 0.000 1.244 66 G CA 0.448 45.577 45.100 0.048 0.000 0.849 66 G HN 0.548 nan 8.290 nan 0.000 0.532 67 T N 1.211 115.790 114.554 0.043 0.000 2.828 67 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 67 T C -1.397 173.335 174.700 0.052 0.000 1.019 67 T CA -1.287 60.840 62.100 0.044 0.000 1.031 67 T CB 1.815 70.704 68.868 0.036 0.000 1.001 67 T HN 0.165 nan 8.240 nan 0.000 0.531 68 P HA -0.084 nan 4.420 nan 0.000 0.215 68 P C 1.704 179.044 177.300 0.067 0.000 1.157 68 P CA 1.296 64.430 63.100 0.057 0.000 0.874 68 P CB -0.323 31.410 31.700 0.055 0.000 0.790 69 T N -0.491 114.101 114.554 0.064 0.000 2.684 69 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 69 T C 1.340 176.103 174.700 0.106 0.000 1.036 69 T CA 1.759 63.907 62.100 0.079 0.000 1.148 69 T CB -1.155 67.746 68.868 0.053 0.000 0.863 69 T HN 0.140 nan 8.240 nan 0.000 0.436 70 D N 0.596 121.041 120.400 0.075 0.000 2.106 70 D HA -0.099 4.541 4.640 -0.000 0.000 0.191 70 D C 2.394 178.773 176.300 0.131 0.000 0.997 70 D CA 0.996 55.048 54.000 0.086 0.000 0.834 70 D CB -0.668 40.165 40.800 0.055 0.000 0.956 70 D HN 0.393 nan 8.370 nan 0.000 0.448 71 C N 0.160 119.520 119.300 0.100 0.000 2.436 71 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 71 C C 2.990 178.038 174.990 0.096 0.000 1.241 71 C CA 0.295 59.367 59.018 0.090 0.000 1.721 71 C CB -0.880 26.901 27.740 0.069 0.000 2.043 71 C HN 0.179 nan 8.230 nan 0.000 0.472 72 V N -0.555 119.419 119.914 0.101 0.000 2.427 72 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 72 V C 2.058 178.217 176.094 0.108 0.000 1.051 72 V CA 2.074 64.427 62.300 0.088 0.000 1.048 72 V CB -0.999 30.871 31.823 0.078 0.000 0.666 72 V HN 0.590 nan 8.190 nan 0.000 0.456 73 Y N 0.579 120.905 120.300 0.043 0.000 2.128 73 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 73 Y C 2.265 178.188 175.900 0.039 0.000 1.154 73 Y CA 1.856 59.984 58.100 0.047 0.000 1.149 73 Y CB -0.155 38.331 38.460 0.044 0.000 0.976 73 Y HN 0.122 nan 8.280 nan 0.000 0.505 74 L N -0.921 120.428 121.223 0.210 0.000 2.056 74 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 74 L C 2.714 179.598 176.870 0.023 0.000 1.078 74 L CA 1.111 56.022 54.840 0.118 0.000 0.749 74 L CB -1.260 40.878 42.059 0.133 0.000 0.901 74 L HN 0.406 nan 8.230 nan 0.000 0.433 75 G N -0.155 108.662 108.800 0.029 0.000 2.459 75 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 75 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 75 G C 1.586 176.473 174.900 -0.022 0.000 1.183 75 G CA 1.038 46.144 45.100 0.009 0.000 0.776 75 G HN 0.180 nan 8.290 nan 0.000 0.552 76 V N 1.419 121.304 119.914 -0.048 0.000 2.358 76 V HA -0.131 3.988 4.120 -0.000 0.000 0.246 76 V C 2.243 178.273 176.094 -0.107 0.000 1.047 76 V CA 1.852 64.112 62.300 -0.068 0.000 1.035 76 V CB -0.310 31.468 31.823 -0.073 0.000 0.658 76 V HN 0.370 nan 8.190 nan 0.000 0.452 77 N N -1.082 117.509 118.700 -0.183 0.000 2.299 77 N HA 0.249 4.989 4.740 -0.000 0.000 0.187 77 N C 1.072 176.524 175.510 -0.097 0.000 1.099 77 N CA 1.073 54.005 53.050 -0.197 0.000 0.867 77 N CB 1.386 39.625 38.487 -0.412 0.000 0.974 77 N HN 0.498 nan 8.380 nan 0.000 0.477 78 A N -0.452 122.335 122.820 -0.056 0.000 1.704 78 A HA 0.293 4.613 4.320 -0.000 0.000 0.205 78 A C 1.560 179.139 177.584 -0.008 0.000 1.837 78 A CA -0.136 51.890 52.037 -0.018 0.000 1.364 78 A CB -0.077 18.928 19.000 0.008 0.000 1.377 78 A HN 0.036 nan 8.150 nan 0.000 0.390 79 L N -0.396 120.825 121.223 -0.003 0.000 2.307 79 L HA 0.339 4.679 4.340 -0.000 0.000 0.211 79 L C 1.110 177.979 176.870 -0.003 0.000 1.099 79 L CA 0.511 55.352 54.840 0.002 0.000 0.816 79 L CB 0.055 42.123 42.059 0.014 0.000 0.952 79 L HN 0.422 nan 8.230 nan 0.000 0.455 80 M N 1.027 120.624 119.600 -0.006 0.000 2.066 80 M HA 0.351 4.831 4.480 -0.000 0.000 0.340 80 M C -1.165 175.130 176.300 -0.008 0.000 1.053 80 M CA -0.306 54.990 55.300 -0.007 0.000 0.983 80 M CB 0.620 33.217 32.600 -0.005 0.000 1.520 80 M HN -0.062 nan 8.290 nan 0.000 0.428 81 R N 4.580 125.076 120.500 -0.007 0.000 2.532 81 R HA 0.593 4.933 4.340 -0.000 0.000 0.297 81 R C -2.582 173.716 176.300 -0.004 0.000 0.984 81 R CA -1.603 54.493 56.100 -0.006 0.000 0.884 81 R CB 1.122 31.417 30.300 -0.007 0.000 1.182 81 R HN 0.562 nan 8.270 nan 0.000 0.442 82 P HA 0.248 nan 4.420 nan 0.000 0.272 82 P C -0.228 177.074 177.300 0.003 0.000 1.230 82 P CA -0.524 62.577 63.100 0.002 0.000 0.788 82 P CB 0.647 32.351 31.700 0.007 0.000 0.949 83 R N 2.036 122.538 120.500 0.004 0.000 2.697 83 R HA 0.086 4.426 4.340 -0.000 0.000 0.265 83 R C -1.781 174.530 176.300 0.019 0.000 1.009 83 R CA -0.738 55.365 56.100 0.006 0.000 1.099 83 R CB -0.669 29.634 30.300 0.004 0.000 0.965 83 R HN 0.472 nan 8.270 nan 0.000 0.428 84 P HA -0.018 nan 4.420 nan 0.000 0.272 84 P C -0.578 176.763 177.300 0.070 0.000 1.223 84 P CA -0.130 62.990 63.100 0.033 0.000 0.784 84 P CB 0.698 32.413 31.700 0.025 0.000 0.923 85 D N 0.717 121.176 120.400 0.097 0.000 2.249 85 D HA 0.116 4.756 4.640 -0.000 0.000 0.205 85 D C 0.802 177.258 176.300 0.260 0.000 0.962 85 D CA 1.115 55.242 54.000 0.212 0.000 0.860 85 D CB 0.527 41.476 40.800 0.248 0.000 0.955 85 D HN 0.335 nan 8.370 nan 0.000 0.505 86 I N 0.032 120.678 120.570 0.125 0.000 2.842 86 I HA 0.136 4.306 4.170 -0.000 0.000 0.297 86 I C -1.723 174.423 176.117 0.048 0.000 1.380 86 I CA -0.732 60.630 61.300 0.103 0.000 1.018 86 I CB 2.571 40.589 38.000 0.030 0.000 1.311 86 I HN -0.428 nan 8.210 nan 0.000 0.439 87 V N 6.597 126.540 119.914 0.048 0.000 2.435 87 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 87 V C -0.496 175.613 176.094 0.025 0.000 1.030 87 V CA -0.513 61.805 62.300 0.030 0.000 0.881 87 V CB 1.698 33.540 31.823 0.032 0.000 0.983 87 V HN 0.403 nan 8.190 nan 0.000 0.445 88 V N 3.679 123.602 119.914 0.015 0.000 2.487 88 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 88 V C -0.057 176.048 176.094 0.019 0.000 1.028 88 V CA -0.345 61.965 62.300 0.017 0.000 0.860 88 V CB 1.989 33.819 31.823 0.011 0.000 0.991 88 V HN 0.840 nan 8.190 nan 0.000 0.427 89 S N 3.299 119.015 115.700 0.027 0.000 2.596 89 S HA 0.905 5.375 4.470 -0.000 0.000 0.318 89 S C -0.032 174.590 174.600 0.037 0.000 1.097 89 S CA 0.487 58.705 58.200 0.030 0.000 1.080 89 S CB 0.857 64.078 63.200 0.034 0.000 0.991 89 S HN 1.662 nan 8.310 nan 0.000 0.471 90 G N 3.616 112.437 108.800 0.036 0.000 2.350 90 G HA2 0.124 4.084 3.960 -0.000 0.000 0.282 90 G HA3 0.124 4.084 3.960 -0.000 0.000 0.282 90 G C -1.464 173.457 174.900 0.035 0.000 1.314 90 G CA -0.864 44.266 45.100 0.051 0.000 0.915 90 G HN 0.776 nan 8.290 nan 0.000 0.499 91 I N 1.507 122.111 120.570 0.057 0.000 2.452 91 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 91 I C 0.627 176.848 176.117 0.172 0.000 1.079 91 I CA -0.431 60.949 61.300 0.133 0.000 1.387 91 I CB 0.947 39.089 38.000 0.237 0.000 1.404 91 I HN 0.461 nan 8.210 nan 0.000 0.522 92 N N 4.858 123.649 118.700 0.153 0.000 2.492 92 N HA 0.216 4.956 4.740 -0.000 0.000 0.260 92 N C -0.192 175.467 175.510 0.248 0.000 1.215 92 N CA -0.105 53.046 53.050 0.168 0.000 0.923 92 N CB 0.892 39.452 38.487 0.122 0.000 1.092 92 N HN 0.693 nan 8.380 nan 0.000 0.448 93 A N 2.706 125.706 122.820 0.300 0.000 2.671 93 A HA 0.565 4.885 4.320 -0.000 0.000 0.306 93 A C 0.643 178.427 177.584 0.333 0.000 1.473 93 A CA 0.404 52.684 52.037 0.405 0.000 1.155 93 A CB -1.245 18.042 19.000 0.479 0.000 1.123 93 A HN 0.982 nan 8.150 nan 0.000 0.545 94 G N 2.833 111.705 108.800 0.120 0.000 2.525 94 G HA2 0.132 4.092 3.960 -0.000 0.000 0.685 94 G HA3 0.132 4.092 3.960 -0.000 0.000 0.685 94 G C -3.350 171.575 174.900 0.043 0.000 1.285 94 G CA -0.585 44.544 45.100 0.049 0.000 0.849 94 G HN 0.543 nan 8.290 nan 0.000 0.653 95 P HA 0.285 nan 4.420 nan 0.000 0.274 95 P C -0.735 176.599 177.300 0.058 0.000 1.231 95 P CA -0.482 62.640 63.100 0.037 0.000 0.790 95 P CB 0.886 32.615 31.700 0.050 0.000 0.951 96 N N 2.215 120.935 118.700 0.033 0.000 2.746 96 N HA 0.353 5.093 4.740 -0.000 0.000 0.250 96 N C -0.753 174.736 175.510 -0.036 0.000 1.146 96 N CA -0.147 52.920 53.050 0.029 0.000 0.828 96 N CB 0.558 39.067 38.487 0.037 0.000 1.158 96 N HN 0.365 nan 8.380 nan 0.000 0.519 97 L N -0.231 120.946 121.223 -0.076 0.000 2.333 97 L HA 0.672 5.012 4.340 -0.000 0.000 0.263 97 L C 1.236 177.846 176.870 -0.433 0.000 1.014 97 L CA -0.658 53.990 54.840 -0.319 0.000 0.820 97 L CB 1.875 43.667 42.059 -0.445 0.000 1.352 97 L HN 0.520 nan 8.230 nan 0.000 0.421 98 G N 1.585 109.987 108.800 -0.665 0.000 2.566 98 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.280 98 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.280 98 G C 0.304 175.148 174.900 -0.092 0.000 1.225 98 G CA 0.569 45.401 45.100 -0.447 0.000 0.966 98 G HN 0.912 nan 8.290 nan 0.000 0.560 99 D N 0.662 121.104 120.400 0.070 0.000 2.363 99 D HA 0.107 4.747 4.640 -0.000 0.000 0.226 99 D C 1.337 177.720 176.300 0.138 0.000 1.020 99 D CA 1.275 55.326 54.000 0.085 0.000 0.892 99 D CB -0.288 40.582 40.800 0.117 0.000 0.900 99 D HN 0.377 nan 8.370 nan 0.000 0.531 100 D N 0.636 121.152 120.400 0.193 0.000 2.218 100 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 100 D C 2.368 178.788 176.300 0.200 0.000 0.976 100 D CA 1.342 55.517 54.000 0.292 0.000 0.853 100 D CB -0.219 40.710 40.800 0.215 0.000 0.939 100 D HN 0.366 nan 8.370 nan 0.000 0.481 101 V N 0.510 120.458 119.914 0.058 0.000 2.568 101 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 101 V C 2.329 178.405 176.094 -0.030 0.000 1.072 101 V CA 1.485 63.794 62.300 0.015 0.000 1.084 101 V CB -1.313 30.497 31.823 -0.022 0.000 0.676 101 V HN 0.361 nan 8.190 nan 0.000 0.469 102 I N -2.212 118.271 120.570 -0.144 0.000 2.454 102 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 102 I C 2.313 178.240 176.117 -0.317 0.000 1.156 102 I CA 1.858 62.982 61.300 -0.292 0.000 1.433 102 I CB -0.753 36.970 38.000 -0.462 0.000 1.082 102 I HN 0.293 nan 8.210 nan 0.000 0.432 103 Y N 1.033 121.354 120.300 0.035 0.000 2.482 103 Y HA 0.277 4.827 4.550 -0.000 0.000 0.270 103 Y C 1.648 177.573 175.900 0.041 0.000 1.152 103 Y CA -0.168 57.955 58.100 0.039 0.000 1.292 103 Y CB -0.247 38.242 38.460 0.047 0.000 1.070 103 Y HN 0.093 nan 8.280 nan 0.000 0.528 104 S N 0.734 116.522 115.700 0.147 0.000 2.448 104 S HA 0.284 4.753 4.470 -0.000 0.000 0.279 104 S C 1.527 176.178 174.600 0.084 0.000 1.195 104 S CA 0.038 58.307 58.200 0.115 0.000 1.051 104 S CB 0.736 63.986 63.200 0.085 0.000 0.948 104 S HN 0.564 nan 8.310 nan 0.000 0.493 105 G N 3.789 112.641 108.800 0.087 0.000 2.408 105 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 105 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 105 G C 1.299 176.236 174.900 0.062 0.000 1.150 105 G CA 1.232 46.374 45.100 0.071 0.000 0.776 105 G HN 0.735 nan 8.290 nan 0.000 0.542 106 T N 1.089 115.682 114.554 0.065 0.000 2.652 106 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 106 T C 2.466 177.194 174.700 0.047 0.000 1.039 106 T CA 1.418 63.552 62.100 0.058 0.000 1.153 106 T CB -0.438 68.468 68.868 0.063 0.000 0.863 106 T HN 0.065 nan 8.240 nan 0.000 0.428 107 V N 1.715 121.655 119.914 0.044 0.000 2.358 107 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 107 V C 2.970 179.083 176.094 0.031 0.000 1.047 107 V CA 1.513 63.832 62.300 0.032 0.000 1.035 107 V CB -1.295 30.543 31.823 0.024 0.000 0.658 107 V HN 0.560 nan 8.190 nan 0.000 0.452 108 A N 0.162 123.004 122.820 0.036 0.000 1.908 108 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 108 A C 2.446 180.056 177.584 0.043 0.000 1.181 108 A CA 2.253 54.312 52.037 0.037 0.000 0.627 108 A CB -0.838 18.186 19.000 0.040 0.000 0.818 108 A HN 0.578 nan 8.150 nan 0.000 0.445 109 A N -0.082 122.766 122.820 0.047 0.000 1.883 109 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 109 A C 2.548 180.157 177.584 0.042 0.000 1.186 109 A CA 2.431 54.498 52.037 0.050 0.000 0.624 109 A CB -1.164 17.865 19.000 0.048 0.000 0.822 109 A HN 1.168 nan 8.150 nan 0.000 0.444 110 A N -0.679 122.161 122.820 0.033 0.000 1.908 110 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 110 A C 2.241 179.832 177.584 0.011 0.000 1.181 110 A CA 1.894 53.945 52.037 0.024 0.000 0.627 110 A CB -0.593 18.421 19.000 0.023 0.000 0.818 110 A HN 0.548 nan 8.150 nan 0.000 0.445 111 M N -0.621 118.985 119.600 0.010 0.000 2.267 111 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 111 M C 1.403 177.685 176.300 -0.030 0.000 1.063 111 M CA 1.084 56.377 55.300 -0.012 0.000 1.090 111 M CB -0.293 32.309 32.600 0.004 0.000 1.392 111 M HN 0.274 nan 8.290 nan 0.000 0.422 112 E N -0.220 119.993 120.200 0.022 0.000 2.482 112 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 112 E C 1.703 178.320 176.600 0.028 0.000 1.047 112 E CA 0.612 57.050 56.400 0.063 0.000 0.869 112 E CB -0.205 29.572 29.700 0.129 0.000 0.836 112 E HN 0.530 nan 8.360 nan 0.000 0.520 113 G N 1.260 110.055 108.800 -0.009 0.000 3.233 113 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.234 113 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.234 113 G C 1.380 176.244 174.900 -0.061 0.000 1.137 113 G CA -0.218 44.879 45.100 -0.005 0.000 0.763 113 G HN 0.211 nan 8.290 nan 0.000 0.549 114 R N -0.204 120.178 120.500 -0.197 0.000 2.237 114 R HA -0.035 4.305 4.340 -0.000 0.000 0.219 114 R C 1.097 177.250 176.300 -0.245 0.000 1.080 114 R CA 1.062 57.016 56.100 -0.244 0.000 0.995 114 R CB -0.509 29.613 30.300 -0.296 0.000 0.875 114 R HN 0.361 nan 8.270 nan 0.000 0.462 115 H N 0.365 119.453 119.070 0.029 0.000 2.539 115 H HA 0.254 4.810 4.556 -0.000 0.000 0.269 115 H C 0.743 176.077 175.328 0.010 0.000 0.980 115 H CA -0.046 56.012 56.048 0.016 0.000 1.152 115 H CB 0.167 29.935 29.762 0.010 0.000 1.407 115 H HN 0.132 nan 8.280 nan 0.000 0.564 116 L N -0.457 120.820 121.223 0.091 0.000 2.479 116 L HA 0.237 4.577 4.340 -0.000 0.000 0.249 116 L C 1.950 178.841 176.870 0.035 0.000 1.178 116 L CA -0.108 54.778 54.840 0.077 0.000 0.811 116 L CB 0.537 42.653 42.059 0.096 0.000 1.187 116 L HN 0.088 nan 8.230 nan 0.000 0.480 117 G N -0.080 108.722 108.800 0.004 0.000 2.471 117 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.219 117 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.219 117 G C 0.169 174.847 174.900 -0.370 0.000 1.125 117 G CA 0.375 45.367 45.100 -0.180 0.000 0.775 117 G HN 0.224 nan 8.290 nan 0.000 0.548 118 F N 0.736 120.696 119.950 0.017 0.000 2.538 118 F HA 0.447 4.974 4.527 -0.000 0.000 0.325 118 F C -1.962 173.843 175.800 0.010 0.000 1.066 118 F CA -2.800 55.209 58.000 0.015 0.000 0.946 118 F CB 2.094 41.106 39.000 0.020 0.000 1.199 118 F HN -0.225 nan 8.300 nan 0.000 0.473 119 P HA 0.141 nan 4.420 nan 0.000 0.268 119 P C -0.869 176.491 177.300 0.101 0.000 1.204 119 P CA -0.145 63.019 63.100 0.106 0.000 0.768 119 P CB 0.679 32.429 31.700 0.083 0.000 0.842 120 A N 4.441 127.296 122.820 0.059 0.000 2.407 120 A HA 0.388 4.708 4.320 -0.000 0.000 0.248 120 A C 0.151 177.758 177.584 0.038 0.000 1.082 120 A CA -0.322 51.742 52.037 0.045 0.000 0.785 120 A CB -0.275 18.738 19.000 0.023 0.000 1.020 120 A HN 0.552 nan 8.150 nan 0.000 0.489 121 L N 1.691 122.935 121.223 0.035 0.000 2.313 121 L HA 0.610 4.950 4.340 -0.000 0.000 0.283 121 L C 0.383 177.271 176.870 0.029 0.000 1.013 121 L CA -0.464 54.395 54.840 0.031 0.000 0.816 121 L CB 1.734 43.812 42.059 0.032 0.000 1.236 121 L HN 0.754 nan 8.230 nan 0.000 0.419 122 A N 3.948 126.784 122.820 0.026 0.000 2.276 122 A HA 0.747 5.067 4.320 -0.000 0.000 0.316 122 A C -0.536 177.067 177.584 0.033 0.000 1.229 122 A CA -0.451 51.604 52.037 0.030 0.000 0.851 122 A CB 1.097 20.113 19.000 0.026 0.000 1.165 122 A HN 0.433 nan 8.150 nan 0.000 0.513 123 V N 2.561 122.501 119.914 0.043 0.000 2.444 123 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 123 V C -0.054 176.078 176.094 0.064 0.000 1.022 123 V CA -0.347 61.983 62.300 0.050 0.000 0.850 123 V CB 1.514 33.371 31.823 0.057 0.000 0.992 123 V HN 0.871 nan 8.190 nan 0.000 0.426 124 S N 4.815 120.548 115.700 0.055 0.000 2.521 124 S HA 0.713 5.183 4.470 -0.000 0.000 0.295 124 S C -0.800 173.825 174.600 0.042 0.000 1.098 124 S CA -0.494 57.743 58.200 0.061 0.000 0.999 124 S CB 1.937 65.165 63.200 0.047 0.000 1.034 124 S HN 0.597 nan 8.310 nan 0.000 0.483 125 L N 3.004 124.251 121.223 0.039 0.000 2.289 125 L HA 0.518 4.858 4.340 -0.000 0.000 0.285 125 L C 0.319 177.132 176.870 -0.095 0.000 1.049 125 L CA -0.246 54.572 54.840 -0.035 0.000 0.804 125 L CB 0.753 42.753 42.059 -0.100 0.000 1.195 125 L HN 0.638 nan 8.230 nan 0.000 0.428 126 N N 3.413 122.050 118.700 -0.104 0.000 3.111 126 N HA 0.458 5.198 4.740 -0.000 0.000 0.302 126 N C -0.133 175.226 175.510 -0.252 0.000 1.317 126 N CA 0.807 53.782 53.050 -0.125 0.000 1.151 126 N CB -0.257 38.195 38.487 -0.058 0.000 1.456 126 N HN 0.881 nan 8.380 nan 0.000 0.547 127 G N -0.153 108.372 108.800 -0.459 0.000 2.350 127 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.276 127 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.276 127 G C -1.040 173.320 174.900 -0.900 0.000 1.313 127 G CA -0.597 44.011 45.100 -0.820 0.000 0.903 127 G HN 0.156 nan 8.290 nan 0.000 0.490 128 Y N -0.508 119.686 120.300 -0.176 0.000 2.672 128 Y HA 0.408 4.958 4.550 -0.000 0.000 0.252 128 Y C 1.997 177.665 175.900 -0.386 0.000 1.132 128 Y CA 0.252 58.202 58.100 -0.250 0.000 1.228 128 Y CB 0.827 39.254 38.460 -0.056 0.000 1.310 128 Y HN 0.486 nan 8.280 nan 0.000 0.549 129 Q N -0.061 119.555 119.800 -0.308 0.000 2.252 129 Q HA 0.118 4.458 4.340 -0.000 0.000 0.195 129 Q C 0.576 176.306 176.000 -0.450 0.000 0.974 129 Q CA 1.287 56.883 55.803 -0.346 0.000 0.846 129 Q CB 0.098 28.607 28.738 -0.381 0.000 0.943 129 Q HN 0.360 nan 8.270 nan 0.000 0.516 130 H N 0.776 119.704 119.070 -0.237 0.000 2.768 130 H HA 0.048 4.604 4.556 -0.000 0.000 0.219 130 H C 0.007 175.262 175.328 -0.123 0.000 1.898 130 H CA -0.050 55.919 56.048 -0.133 0.000 1.313 130 H CB -0.177 29.532 29.762 -0.088 0.000 1.701 130 H HN 0.382 nan 8.280 nan 0.000 0.534 131 Y N 0.713 121.059 120.300 0.076 0.000 2.256 131 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 131 Y C 1.981 177.922 175.900 0.069 0.000 1.155 131 Y CA 0.914 59.052 58.100 0.064 0.000 1.203 131 Y CB 0.056 38.543 38.460 0.045 0.000 0.980 131 Y HN 0.334 nan 8.280 nan 0.000 0.530 132 D N -0.815 119.716 120.400 0.219 0.000 2.123 132 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 132 D C 2.109 178.479 176.300 0.116 0.000 0.992 132 D CA 1.902 55.993 54.000 0.152 0.000 0.833 132 D CB -0.545 40.336 40.800 0.135 0.000 0.954 132 D HN 0.297 nan 8.370 nan 0.000 0.455 133 T N 0.590 115.210 114.554 0.111 0.000 2.708 133 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 133 T C 2.029 176.761 174.700 0.053 0.000 1.037 133 T CA 1.648 63.778 62.100 0.050 0.000 1.146 133 T CB -0.353 68.516 68.868 0.001 0.000 0.865 133 T HN 0.208 nan 8.240 nan 0.000 0.435 134 A N 1.457 124.324 122.820 0.079 0.000 1.902 134 A HA 0.129 4.448 4.320 -0.000 0.000 0.217 134 A C 2.646 180.284 177.584 0.090 0.000 1.181 134 A CA 1.893 53.979 52.037 0.083 0.000 0.623 134 A CB -1.123 17.945 19.000 0.113 0.000 0.818 134 A HN 0.511 nan 8.150 nan 0.000 0.443 135 A N -0.095 122.792 122.820 0.110 0.000 1.908 135 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 135 A C 2.516 180.151 177.584 0.086 0.000 1.181 135 A CA 2.216 54.313 52.037 0.101 0.000 0.627 135 A CB -1.040 18.023 19.000 0.106 0.000 0.818 135 A HN 1.082 nan 8.150 nan 0.000 0.445 136 A N -0.679 122.181 122.820 0.067 0.000 1.902 136 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 136 A C 2.237 179.836 177.584 0.025 0.000 1.181 136 A CA 1.761 53.822 52.037 0.040 0.000 0.623 136 A CB -0.909 18.106 19.000 0.025 0.000 0.818 136 A HN 0.387 nan 8.150 nan 0.000 0.443 137 V N -0.205 119.726 119.914 0.028 0.000 2.295 137 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 137 V C 2.763 178.873 176.094 0.027 0.000 1.049 137 V CA 2.490 64.802 62.300 0.021 0.000 1.024 137 V CB -1.253 30.584 31.823 0.022 0.000 0.648 137 V HN 0.617 nan 8.190 nan 0.000 0.447 138 T N -0.999 113.583 114.554 0.048 0.000 2.708 138 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 138 T C 1.966 176.707 174.700 0.067 0.000 1.037 138 T CA 1.965 64.100 62.100 0.059 0.000 1.146 138 T CB -0.560 68.353 68.868 0.076 0.000 0.865 138 T HN 0.537 nan 8.240 nan 0.000 0.435 139 C N 1.678 121.027 119.300 0.081 0.000 2.413 139 C HA 0.050 4.510 4.460 -0.000 0.000 0.277 139 C C 3.236 178.171 174.990 -0.092 0.000 1.265 139 C CA 0.307 59.346 59.018 0.037 0.000 1.752 139 C CB -1.506 26.248 27.740 0.023 0.000 1.998 139 C HN 0.663 nan 8.230 nan 0.000 0.489 140 A N 0.349 123.135 122.820 -0.056 0.000 1.902 140 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 140 A C 2.117 179.673 177.584 -0.047 0.000 1.181 140 A CA 1.486 53.485 52.037 -0.063 0.000 0.623 140 A CB -0.614 18.365 19.000 -0.035 0.000 0.818 140 A HN 0.606 nan 8.150 nan 0.000 0.443 141 L N -0.726 120.486 121.223 -0.018 0.000 2.046 141 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 141 L C 2.563 179.424 176.870 -0.015 0.000 1.077 141 L CA 1.138 55.975 54.840 -0.004 0.000 0.747 141 L CB -0.487 41.580 42.059 0.013 0.000 0.896 141 L HN 0.379 nan 8.230 nan 0.000 0.432 142 L N -0.976 120.235 121.223 -0.021 0.000 2.093 142 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 142 L C 2.819 179.637 176.870 -0.087 0.000 1.085 142 L CA 1.088 55.905 54.840 -0.038 0.000 0.755 142 L CB -0.466 41.630 42.059 0.062 0.000 0.904 142 L HN 0.184 nan 8.230 nan 0.000 0.435 143 R N -0.083 120.338 120.500 -0.132 0.000 2.081 143 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 143 R C 2.374 178.633 176.300 -0.068 0.000 1.131 143 R CA 1.261 57.276 56.100 -0.142 0.000 0.960 143 R CB -0.718 29.468 30.300 -0.190 0.000 0.856 143 R HN 0.442 nan 8.270 nan 0.000 0.436 144 G N 1.330 110.103 108.800 -0.044 0.000 2.476 144 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 144 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 144 G C 1.433 176.348 174.900 0.025 0.000 1.164 144 G CA 0.591 45.686 45.100 -0.008 0.000 0.768 144 G HN 0.168 nan 8.290 nan 0.000 0.560 145 L N 1.426 122.668 121.223 0.030 0.000 2.201 145 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 145 L C 3.223 180.181 176.870 0.147 0.000 1.105 145 L CA 1.329 56.236 54.840 0.112 0.000 0.775 145 L CB -0.240 41.861 42.059 0.069 0.000 0.913 145 L HN 0.452 nan 8.230 nan 0.000 0.440 146 S N -0.442 115.275 115.700 0.028 0.000 2.436 146 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 146 S C 2.052 176.689 174.600 0.060 0.000 1.014 146 S CA 0.326 58.553 58.200 0.044 0.000 0.950 146 S CB -0.144 63.045 63.200 -0.019 0.000 0.784 146 S HN 0.350 nan 8.310 nan 0.000 0.504 147 R N 1.065 121.587 120.500 0.037 0.000 2.073 147 R HA 0.261 4.601 4.340 -0.000 0.000 0.229 147 R C 0.827 177.155 176.300 0.048 0.000 1.120 147 R CA 1.310 57.428 56.100 0.030 0.000 0.967 147 R CB 0.023 30.329 30.300 0.011 0.000 0.862 147 R HN 0.628 nan 8.270 nan 0.000 0.436 148 E N 0.231 120.471 120.200 0.067 0.000 2.388 148 E HA 0.212 4.561 4.350 -0.000 0.000 0.289 148 E C -2.747 173.905 176.600 0.087 0.000 0.944 148 E CA -2.002 54.434 56.400 0.062 0.000 0.792 148 E CB 1.986 31.707 29.700 0.036 0.000 1.239 148 E HN -0.159 nan 8.360 nan 0.000 0.412 149 P HA 0.122 nan 4.420 nan 0.000 0.275 149 P C -0.611 176.711 177.300 0.037 0.000 1.228 149 P CA -0.615 62.518 63.100 0.055 0.000 0.786 149 P CB 0.668 32.343 31.700 -0.042 0.000 0.927 150 L N 2.653 123.906 121.223 0.050 0.000 2.281 150 L HA 0.408 4.748 4.340 -0.000 0.000 0.285 150 L C 1.680 178.552 176.870 0.002 0.000 1.074 150 L CA 0.274 55.133 54.840 0.031 0.000 0.817 150 L CB 0.325 42.414 42.059 0.049 0.000 1.168 150 L HN 0.502 nan 8.230 nan 0.000 0.434 151 R N 2.882 123.380 120.500 -0.004 0.000 2.153 151 R HA 0.208 4.548 4.340 -0.000 0.000 0.218 151 R C 0.659 176.952 176.300 -0.011 0.000 1.072 151 R CA 1.498 57.589 56.100 -0.014 0.000 0.990 151 R CB -1.093 29.199 30.300 -0.013 0.000 0.889 151 R HN 0.712 nan 8.270 nan 0.000 0.452 152 T N -0.940 113.611 114.554 -0.006 0.000 2.916 152 T HA 0.600 4.950 4.350 -0.000 0.000 0.298 152 T C -0.365 174.333 174.700 -0.004 0.000 1.031 152 T CA -0.114 61.983 62.100 -0.005 0.000 0.993 152 T CB 1.682 70.545 68.868 -0.009 0.000 1.045 152 T HN 1.280 nan 8.240 nan 0.000 0.454 153 G N 1.978 110.778 108.800 -0.001 0.000 3.445 153 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 153 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 153 G C -0.002 174.903 174.900 0.009 0.000 1.113 153 G CA -0.865 44.233 45.100 -0.002 0.000 0.974 153 G HN 0.738 nan 8.290 nan 0.000 0.492 154 R N 0.483 120.990 120.500 0.012 0.000 2.308 154 R HA 0.348 4.688 4.340 -0.000 0.000 0.202 154 R C 0.650 176.954 176.300 0.007 0.000 0.898 154 R CA 0.583 56.689 56.100 0.009 0.000 1.046 154 R CB 0.622 30.921 30.300 -0.002 0.000 1.026 154 R HN 0.534 nan 8.270 nan 0.000 0.512 155 I N 1.128 121.703 120.570 0.008 0.000 2.569 155 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 155 I C -0.955 175.165 176.117 0.005 0.000 1.088 155 I CA -0.549 60.755 61.300 0.008 0.000 1.047 155 I CB 2.519 40.522 38.000 0.006 0.000 1.237 155 I HN -0.190 nan 8.210 nan 0.000 0.421 156 L N 4.889 126.119 121.223 0.011 0.000 2.298 156 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 156 L C -0.427 176.445 176.870 0.004 0.000 1.013 156 L CA -0.577 54.267 54.840 0.005 0.000 0.824 156 L CB 1.504 43.571 42.059 0.014 0.000 1.221 156 L HN 0.518 nan 8.230 nan 0.000 0.418 157 N N 2.820 121.516 118.700 -0.007 0.000 2.420 157 N HA 0.321 5.061 4.740 -0.000 0.000 0.249 157 N C -1.058 174.447 175.510 -0.009 0.000 1.033 157 N CA -0.224 52.821 53.050 -0.008 0.000 0.944 157 N CB 1.163 39.637 38.487 -0.022 0.000 1.113 157 N HN 0.250 nan 8.380 nan 0.000 0.502 158 V N 4.095 124.012 119.914 0.004 0.000 2.370 158 V HA 0.423 4.543 4.120 -0.000 0.000 0.283 158 V C -0.099 176.002 176.094 0.011 0.000 1.023 158 V CA -0.928 61.377 62.300 0.009 0.000 0.857 158 V CB 1.109 32.944 31.823 0.020 0.000 0.985 158 V HN 0.633 nan 8.190 nan 0.000 0.443 159 N N 3.128 121.832 118.700 0.005 0.000 2.372 159 N HA 0.584 5.324 4.740 -0.000 0.000 0.285 159 N C -1.226 174.292 175.510 0.014 0.000 1.008 159 N CA -0.315 52.739 53.050 0.007 0.000 0.880 159 N CB 2.698 41.181 38.487 -0.006 0.000 1.239 159 N HN 0.388 nan 8.380 nan 0.000 0.484 160 V N 3.652 123.572 119.914 0.010 0.000 2.448 160 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 160 V C -2.150 173.936 176.094 -0.013 0.000 1.025 160 V CA -1.958 60.345 62.300 0.005 0.000 0.859 160 V CB 1.849 33.679 31.823 0.011 0.000 0.988 160 V HN 0.504 nan 8.190 nan 0.000 0.431 161 P HA 0.053 nan 4.420 nan 0.000 0.267 161 P C -0.449 176.820 177.300 -0.051 0.000 1.200 161 P CA -0.081 62.998 63.100 -0.035 0.000 0.772 161 P CB 0.442 32.114 31.700 -0.047 0.000 0.855 162 D N 3.079 123.448 120.400 -0.051 0.000 2.608 162 D HA 0.220 4.860 4.640 -0.000 0.000 0.224 162 D C -0.748 175.568 176.300 0.028 0.000 1.123 162 D CA 0.376 54.366 54.000 -0.016 0.000 1.030 162 D CB -0.959 39.800 40.800 -0.068 0.000 1.093 162 D HN 0.189 nan 8.370 nan 0.000 0.497 163 L N 1.680 122.820 121.223 -0.138 0.000 2.376 163 L HA 0.525 4.865 4.340 -0.000 0.000 0.258 163 L C -2.288 174.123 176.870 -0.765 0.000 1.013 163 L CA -2.539 52.083 54.840 -0.365 0.000 0.822 163 L CB 2.362 44.295 42.059 -0.209 0.000 1.388 163 L HN -0.048 nan 8.230 nan 0.000 0.413 164 P HA -0.010 nan 4.420 nan 0.000 0.266 164 P C 0.499 177.633 177.300 -0.277 0.000 1.195 164 P CA -0.230 62.538 63.100 -0.552 0.000 0.768 164 P CB 0.631 32.157 31.700 -0.290 0.000 0.838 165 L N 4.454 125.576 121.223 -0.169 0.000 2.081 165 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 165 L C 2.152 178.962 176.870 -0.100 0.000 1.080 165 L CA 2.413 57.190 54.840 -0.105 0.000 0.754 165 L CB -1.490 40.536 42.059 -0.055 0.000 0.893 165 L HN 0.455 nan 8.230 nan 0.000 0.433 166 A N -1.604 121.160 122.820 -0.093 0.000 2.076 166 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 166 A C 2.134 179.660 177.584 -0.096 0.000 1.160 166 A CA 1.864 53.854 52.037 -0.079 0.000 0.653 166 A CB -0.459 18.503 19.000 -0.063 0.000 0.801 166 A HN 0.710 nan 8.150 nan 0.000 0.455 167 Q N -0.760 118.966 119.800 -0.123 0.000 2.356 167 Q HA 0.170 4.510 4.340 -0.000 0.000 0.205 167 Q C -0.328 175.576 176.000 -0.159 0.000 0.901 167 Q CA -0.235 55.489 55.803 -0.132 0.000 0.938 167 Q CB 0.468 29.126 28.738 -0.134 0.000 1.081 167 Q HN 0.404 nan 8.270 nan 0.000 0.517 168 V N 2.324 122.145 119.914 -0.156 0.000 2.479 168 V HA -0.043 4.077 4.120 -0.000 0.000 0.281 168 V C 1.080 177.041 176.094 -0.221 0.000 1.031 168 V CA 0.617 62.812 62.300 -0.175 0.000 1.038 168 V CB 0.965 32.716 31.823 -0.120 0.000 0.981 168 V HN 0.235 nan 8.190 nan 0.000 0.478 169 K N 3.225 123.385 120.400 -0.399 0.000 2.228 169 K HA 0.264 4.584 4.320 -0.000 0.000 0.202 169 K C 0.997 177.412 176.600 -0.307 0.000 1.051 169 K CA 0.867 56.844 56.287 -0.516 0.000 0.960 169 K CB 0.241 32.090 32.500 -1.086 0.000 0.743 169 K HN 0.963 nan 8.250 nan 0.000 0.458 170 G N 0.659 109.355 108.800 -0.173 0.000 2.373 170 G HA2 0.135 4.095 3.960 -0.000 0.000 0.250 170 G HA3 0.135 4.095 3.960 -0.000 0.000 0.250 170 G C -1.925 173.104 174.900 0.216 0.000 1.304 170 G CA -0.848 44.309 45.100 0.096 0.000 0.948 170 G HN 0.055 nan 8.290 nan 0.000 0.474 171 I N 0.192 120.898 120.570 0.227 0.000 2.608 171 I HA 0.788 4.958 4.170 -0.000 0.000 0.295 171 I C -0.533 175.635 176.117 0.086 0.000 1.049 171 I CA -1.083 60.304 61.300 0.145 0.000 1.063 171 I CB 1.892 39.932 38.000 0.066 0.000 1.248 171 I HN 0.536 nan 8.210 nan 0.000 0.424 172 R N 5.427 125.943 120.500 0.026 0.000 2.575 172 R HA 0.557 4.897 4.340 -0.000 0.000 0.293 172 R C -1.532 174.742 176.300 -0.043 0.000 0.983 172 R CA -0.812 55.248 56.100 -0.067 0.000 0.887 172 R CB 2.417 32.618 30.300 -0.166 0.000 1.184 172 R HN 0.368 nan 8.270 nan 0.000 0.445 173 V N 3.337 123.221 119.914 -0.049 0.000 2.455 173 V HA 0.252 4.372 4.120 -0.000 0.000 0.273 173 V C 0.625 176.685 176.094 -0.056 0.000 1.045 173 V CA -0.109 62.165 62.300 -0.044 0.000 0.976 173 V CB 1.050 32.850 31.823 -0.038 0.000 0.993 173 V HN 0.939 nan 8.190 nan 0.000 0.475 174 T N 2.988 117.509 114.554 -0.055 0.000 2.888 174 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 174 T C -0.502 174.159 174.700 -0.065 0.000 1.063 174 T CA -1.139 60.923 62.100 -0.062 0.000 1.010 174 T CB 2.174 71.004 68.868 -0.063 0.000 1.214 174 T HN 0.760 nan 8.240 nan 0.000 0.533 175 R N -0.724 119.737 120.500 -0.066 0.000 2.787 175 R HA 0.737 5.077 4.340 -0.000 0.000 0.271 175 R C -0.841 175.408 176.300 -0.085 0.000 0.993 175 R CA -0.901 55.158 56.100 -0.069 0.000 0.993 175 R CB 0.529 30.797 30.300 -0.054 0.000 1.155 175 R HN 0.658 nan 8.270 nan 0.000 0.486 176 C N 2.467 121.713 119.300 -0.089 0.000 2.648 176 C HA 0.294 4.754 4.460 -0.000 0.000 0.415 176 C C 1.440 176.376 174.990 -0.089 0.000 1.366 176 C CA 0.244 59.187 59.018 -0.124 0.000 1.756 176 C CB -0.151 27.532 27.740 -0.095 0.000 2.549 176 C HN 0.877 nan 8.230 nan 0.000 0.597 177 G N 2.893 111.607 108.800 -0.143 0.000 2.516 177 G HA2 0.587 4.546 3.960 -0.000 0.000 0.276 177 G HA3 0.587 4.546 3.960 -0.000 0.000 0.276 177 G C -0.225 174.773 174.900 0.163 0.000 1.390 177 G CA 0.269 45.410 45.100 0.068 0.000 1.050 177 G HN 1.048 nan 8.290 nan 0.000 0.519 178 S N -2.160 113.754 115.700 0.357 0.000 2.596 178 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 178 S C -0.810 173.982 174.600 0.319 0.000 1.155 178 S CA -1.015 57.378 58.200 0.322 0.000 0.827 178 S CB 2.135 65.467 63.200 0.220 0.000 1.130 178 S HN 0.716 nan 8.310 nan 0.000 0.467 179 R N 0.295 120.931 120.500 0.228 0.000 2.787 179 R HA 0.517 4.857 4.340 -0.000 0.000 0.271 179 R C -0.322 175.990 176.300 0.019 0.000 0.993 179 R CA -0.960 55.208 56.100 0.114 0.000 0.993 179 R CB 0.590 30.980 30.300 0.149 0.000 1.155 179 R HN 0.682 nan 8.270 nan 0.000 0.486 180 H N 1.259 120.375 119.070 0.077 0.000 2.836 180 H HA 0.035 4.591 4.556 -0.000 0.000 0.368 180 H C -1.910 173.416 175.328 -0.003 0.000 1.164 180 H CA -1.067 54.966 56.048 -0.024 0.000 1.425 180 H CB 0.008 29.754 29.762 -0.027 0.000 1.414 180 H HN 0.212 nan 8.280 nan 0.000 0.614 181 P HA 0.039 nan 4.420 nan 0.000 0.264 181 P C -0.741 176.598 177.300 0.065 0.000 1.193 181 P CA -0.002 63.136 63.100 0.064 0.000 0.763 181 P CB 0.307 32.026 31.700 0.032 0.000 0.810 182 A N 3.341 126.197 122.820 0.060 0.000 2.450 182 A HA 0.304 4.624 4.320 -0.000 0.000 0.255 182 A C 0.666 178.265 177.584 0.025 0.000 1.096 182 A CA 0.037 52.099 52.037 0.040 0.000 0.778 182 A CB -0.091 18.924 19.000 0.026 0.000 1.031 182 A HN 0.648 nan 8.150 nan 0.000 0.494 183 D N 0.718 121.130 120.400 0.019 0.000 2.516 183 D HA 0.066 4.706 4.640 -0.000 0.000 0.241 183 D C -0.278 176.032 176.300 0.016 0.000 1.246 183 D CA -0.174 53.833 54.000 0.013 0.000 0.808 183 D CB 0.023 40.827 40.800 0.007 0.000 1.147 183 D HN 0.209 nan 8.370 nan 0.000 0.527 184 K N 0.928 121.342 120.400 0.023 0.000 2.322 184 K HA 0.484 4.804 4.320 -0.000 0.000 0.283 184 K C -0.343 176.289 176.600 0.054 0.000 1.042 184 K CA -0.497 55.811 56.287 0.034 0.000 0.958 184 K CB 2.070 34.588 32.500 0.031 0.000 0.984 184 K HN -0.017 nan 8.250 nan 0.000 0.473 185 V N 4.829 124.787 119.914 0.074 0.000 2.638 185 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 185 V C -0.139 176.051 176.094 0.160 0.000 1.052 185 V CA -0.851 61.523 62.300 0.124 0.000 0.885 185 V CB 1.806 33.692 31.823 0.105 0.000 0.999 185 V HN 0.554 nan 8.190 nan 0.000 0.424 186 I N 7.500 128.200 120.570 0.216 0.000 2.330 186 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 186 I C -2.274 174.008 176.117 0.275 0.000 1.025 186 I CA -1.801 59.618 61.300 0.199 0.000 1.197 186 I CB 1.937 40.012 38.000 0.125 0.000 1.358 186 I HN 0.423 nan 8.210 nan 0.000 0.467 187 P HA 0.206 nan 4.420 nan 0.000 0.278 187 P C -1.161 176.191 177.300 0.088 0.000 1.238 187 P CA -0.454 62.697 63.100 0.086 0.000 0.794 187 P CB 1.105 32.834 31.700 0.048 0.000 0.955 188 Q N 1.130 120.951 119.800 0.035 0.000 2.263 188 Q HA 0.194 4.534 4.340 -0.000 0.000 0.262 188 Q C -0.732 175.254 176.000 -0.023 0.000 0.984 188 Q CA -0.658 55.190 55.803 0.074 0.000 0.813 188 Q CB 2.204 31.102 28.738 0.266 0.000 1.299 188 Q HN 0.421 nan 8.270 nan 0.000 0.428 189 E N 2.297 122.484 120.200 -0.022 0.000 2.344 189 E HA 0.035 4.385 4.350 -0.000 0.000 0.270 189 E C -0.222 176.364 176.600 -0.023 0.000 1.021 189 E CA 0.021 56.396 56.400 -0.042 0.000 0.887 189 E CB 0.722 30.405 29.700 -0.028 0.000 0.997 189 E HN 0.555 nan 8.360 nan 0.000 0.429 190 D N 2.486 122.861 120.400 -0.040 0.000 2.414 190 D HA 0.080 4.720 4.640 -0.000 0.000 0.251 190 D C -1.865 174.426 176.300 -0.016 0.000 1.252 190 D CA -1.708 52.277 54.000 -0.025 0.000 0.999 190 D CB 0.034 40.811 40.800 -0.039 0.000 1.093 190 D HN 0.007 nan 8.370 nan 0.000 0.515 191 P HA 0.007 nan 4.420 nan 0.000 0.225 191 P C 0.779 178.073 177.300 -0.010 0.000 1.148 191 P CA 0.912 64.007 63.100 -0.007 0.000 0.779 191 P CB 0.197 31.894 31.700 -0.005 0.000 0.780 192 R N -1.551 118.940 120.500 -0.014 0.000 2.317 192 R HA 0.356 4.696 4.340 -0.000 0.000 0.208 192 R C 1.349 177.639 176.300 -0.016 0.000 0.914 192 R CA 0.703 56.795 56.100 -0.014 0.000 1.060 192 R CB -0.679 29.612 30.300 -0.015 0.000 1.015 192 R HN 0.140 nan 8.270 nan 0.000 0.498 193 G N 0.191 108.979 108.800 -0.020 0.000 2.141 193 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.231 193 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.231 193 G C -0.550 174.331 174.900 -0.031 0.000 0.984 193 G CA -0.133 44.954 45.100 -0.021 0.000 0.660 193 G HN 0.428 nan 8.290 nan 0.000 0.525 194 N N 0.837 119.512 118.700 -0.041 0.000 2.514 194 N HA 0.487 5.227 4.740 -0.000 0.000 0.277 194 N C 0.014 175.461 175.510 -0.105 0.000 1.126 194 N CA 0.184 53.200 53.050 -0.057 0.000 0.978 194 N CB 0.875 39.331 38.487 -0.051 0.000 1.106 194 N HN 0.092 nan 8.380 nan 0.000 0.461 195 T N 2.807 117.272 114.554 -0.148 0.000 2.761 195 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 195 T C 0.129 174.507 174.700 -0.536 0.000 0.934 195 T CA -0.283 61.635 62.100 -0.304 0.000 1.091 195 T CB -0.028 68.663 68.868 -0.295 0.000 0.896 195 T HN 0.172 nan 8.240 nan 0.000 0.515 196 L N 3.134 124.051 121.223 -0.510 0.000 2.334 196 L HA 0.620 4.960 4.340 -0.000 0.000 0.270 196 L C -0.968 175.515 176.870 -0.645 0.000 1.018 196 L CA -1.286 53.240 54.840 -0.523 0.000 0.811 196 L CB 1.159 43.045 42.059 -0.288 0.000 1.271 196 L HN 0.585 nan 8.230 nan 0.000 0.443 197 Y N -0.861 119.364 120.300 -0.124 0.000 2.361 197 Y HA 0.349 4.899 4.550 -0.000 0.000 0.337 197 Y C -0.843 174.979 175.900 -0.129 0.000 0.965 197 Y CA -0.607 57.462 58.100 -0.053 0.000 1.091 197 Y CB 1.258 39.703 38.460 -0.025 0.000 1.182 197 Y HN 0.403 nan 8.280 nan 0.000 0.450 198 W N 3.959 125.331 121.300 0.119 0.000 2.438 198 W HA 0.600 5.260 4.660 -0.000 0.000 0.324 198 W C -0.310 176.247 176.519 0.063 0.000 1.119 198 W CA -0.683 56.703 57.345 0.067 0.000 1.221 198 W CB 0.808 30.288 29.460 0.033 0.000 1.253 198 W HN 0.325 nan 8.180 nan 0.000 0.555 199 I N 3.704 124.438 120.570 0.273 0.000 2.598 199 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 199 I C 1.229 177.439 176.117 0.156 0.000 1.140 199 I CA 0.235 61.629 61.300 0.157 0.000 1.420 199 I CB -0.179 37.868 38.000 0.078 0.000 1.387 199 I HN 0.561 nan 8.210 nan 0.000 0.553 200 G N 7.385 116.245 108.800 0.100 0.000 2.563 200 G HA2 0.460 4.420 3.960 -0.000 0.000 0.283 200 G HA3 0.460 4.420 3.960 -0.000 0.000 0.283 200 G C -2.342 172.579 174.900 0.036 0.000 1.309 200 G CA -0.823 44.318 45.100 0.067 0.000 1.022 200 G HN 0.433 nan 8.290 nan 0.000 0.501 201 P HA 0.251 nan 4.420 nan 0.000 0.272 201 P C -2.329 174.983 177.300 0.020 0.000 1.240 201 P CA -0.873 62.239 63.100 0.020 0.000 0.791 201 P CB 0.240 31.950 31.700 0.016 0.000 0.978 202 P HA 0.119 nan 4.420 nan 0.000 0.273 202 P C 0.434 177.762 177.300 0.046 0.000 1.250 202 P CA 0.012 63.136 63.100 0.039 0.000 0.793 202 P CB 0.230 31.970 31.700 0.066 0.000 1.011 203 G N 0.534 109.373 108.800 0.065 0.000 2.634 203 G HA2 0.106 4.066 3.960 -0.000 0.000 0.255 203 G HA3 0.106 4.066 3.960 -0.000 0.000 0.255 203 G C -0.355 174.593 174.900 0.080 0.000 1.205 203 G CA -0.391 44.757 45.100 0.081 0.000 0.884 203 G HN 0.417 nan 8.290 nan 0.000 0.549 204 D N -0.022 120.442 120.400 0.106 0.000 2.382 204 D HA 0.122 4.762 4.640 -0.000 0.000 0.240 204 D C 0.599 176.954 176.300 0.092 0.000 1.146 204 D CA 0.366 54.421 54.000 0.091 0.000 0.897 204 D CB 0.722 41.594 40.800 0.120 0.000 1.197 204 D HN 0.220 nan 8.370 nan 0.000 0.432 205 K N 1.008 121.352 120.400 -0.092 0.000 2.489 205 K HA -0.085 4.235 4.320 -0.000 0.000 0.278 205 K C 0.071 176.638 176.600 -0.055 0.000 1.000 205 K CA 0.219 56.361 56.287 -0.242 0.000 1.012 205 K CB 0.631 32.833 32.500 -0.496 0.000 0.903 205 K HN 0.456 nan 8.250 nan 0.000 0.485 206 Y N 1.659 121.793 120.300 -0.275 0.000 2.583 206 Y HA 0.082 4.632 4.550 -0.000 0.000 0.270 206 Y C 0.158 175.969 175.900 -0.147 0.000 1.113 206 Y CA 0.343 58.205 58.100 -0.395 0.000 1.307 206 Y CB 0.362 38.403 38.460 -0.697 0.000 1.369 206 Y HN 0.589 nan 8.280 nan 0.000 0.506 207 D N 1.321 121.543 120.400 -0.296 0.000 2.456 207 D HA 0.482 5.122 4.640 -0.000 0.000 0.219 207 D C -0.567 175.737 176.300 0.007 0.000 1.126 207 D CA 0.156 53.994 54.000 -0.270 0.000 0.890 207 D CB 0.664 41.363 40.800 -0.167 0.000 1.025 207 D HN 0.402 nan 8.370 nan 0.000 0.511 208 A N 2.983 125.787 122.820 -0.028 0.000 2.573 208 A HA 0.591 4.911 4.320 -0.000 0.000 0.269 208 A C 0.680 178.282 177.584 0.030 0.000 0.901 208 A CA -0.071 52.018 52.037 0.086 0.000 1.066 208 A CB 0.315 19.301 19.000 -0.023 0.000 1.221 208 A HN 0.512 nan 8.150 nan 0.000 0.483 209 G N 0.095 108.888 108.800 -0.012 0.000 2.945 209 G HA2 0.544 4.504 3.960 -0.000 0.000 0.156 209 G HA3 0.544 4.504 3.960 -0.000 0.000 0.156 209 G C -2.683 172.205 174.900 -0.020 0.000 1.375 209 G CA -1.655 43.430 45.100 -0.025 0.000 1.039 209 G HN 0.101 nan 8.290 nan 0.000 0.586 210 P HA 0.103 nan 4.420 nan 0.000 0.253 210 P C -0.726 176.551 177.300 -0.040 0.000 1.159 210 P CA 0.948 64.025 63.100 -0.038 0.000 0.779 210 P CB 0.169 31.846 31.700 -0.038 0.000 0.745 211 D N -0.610 119.760 120.400 -0.049 0.000 3.070 211 D HA -0.116 4.524 4.640 -0.000 0.000 0.210 211 D C 0.222 176.495 176.300 -0.045 0.000 1.103 211 D CA 1.439 55.405 54.000 -0.056 0.000 0.980 211 D CB -1.549 39.219 40.800 -0.053 0.000 1.100 211 D HN 0.511 nan 8.370 nan 0.000 0.423 212 T N -0.872 113.668 114.554 -0.023 0.000 2.904 212 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 212 T C 1.421 176.108 174.700 -0.022 0.000 1.018 212 T CA 0.029 62.121 62.100 -0.013 0.000 1.075 212 T CB 1.920 70.821 68.868 0.055 0.000 0.986 212 T HN -0.058 nan 8.240 nan 0.000 0.523 213 D N 1.731 122.080 120.400 -0.086 0.000 2.123 213 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 213 D C 1.570 177.843 176.300 -0.045 0.000 0.992 213 D CA 1.263 55.197 54.000 -0.111 0.000 0.833 213 D CB -0.698 39.982 40.800 -0.201 0.000 0.954 213 D HN 0.498 nan 8.370 nan 0.000 0.455 214 F N 1.763 121.712 119.950 -0.000 0.000 2.065 214 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 214 F C 2.910 178.714 175.800 0.006 0.000 1.112 214 F CA 1.260 59.263 58.000 0.005 0.000 1.212 214 F CB -1.096 37.905 39.000 0.002 0.000 0.975 214 F HN 0.117 nan 8.300 nan 0.000 0.476 215 A N -0.272 122.672 122.820 0.206 0.000 1.898 215 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 215 A C 2.433 180.070 177.584 0.089 0.000 1.181 215 A CA 1.811 53.914 52.037 0.110 0.000 0.620 215 A CB -1.369 17.665 19.000 0.057 0.000 0.819 215 A HN 0.319 nan 8.150 nan 0.000 0.442 216 A N -0.475 122.382 122.820 0.060 0.000 1.883 216 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 216 A C 2.245 179.928 177.584 0.165 0.000 1.186 216 A CA 2.009 54.088 52.037 0.070 0.000 0.624 216 A CB -1.044 17.963 19.000 0.012 0.000 0.822 216 A HN 0.429 nan 8.150 nan 0.000 0.444 217 V N 0.581 120.566 119.914 0.117 0.000 2.358 217 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 217 V C 2.152 178.304 176.094 0.097 0.000 1.047 217 V CA 2.224 64.585 62.300 0.101 0.000 1.035 217 V CB -0.895 30.974 31.823 0.078 0.000 0.658 217 V HN 0.486 nan 8.190 nan 0.000 0.452 218 D N 0.044 120.509 120.400 0.108 0.000 2.149 218 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 218 D C 2.101 178.448 176.300 0.079 0.000 0.990 218 D CA 1.102 55.151 54.000 0.081 0.000 0.839 218 D CB -0.158 40.688 40.800 0.077 0.000 0.948 218 D HN 0.459 nan 8.370 nan 0.000 0.460 219 E N -0.565 119.715 120.200 0.133 0.000 2.489 219 E HA 0.144 4.494 4.350 -0.000 0.000 0.193 219 E C 1.171 177.833 176.600 0.103 0.000 1.057 219 E CA 0.501 57.004 56.400 0.172 0.000 0.866 219 E CB 0.538 30.415 29.700 0.295 0.000 0.916 219 E HN 0.316 nan 8.360 nan 0.000 0.500 220 G N 1.074 109.905 108.800 0.051 0.000 2.130 220 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 220 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 220 G C -0.325 174.441 174.900 -0.224 0.000 0.999 220 G CA -0.161 44.877 45.100 -0.104 0.000 0.686 220 G HN 0.206 nan 8.290 nan 0.000 0.515 221 Y N -0.803 119.489 120.300 -0.014 0.000 2.420 221 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 221 Y C 1.044 176.935 175.900 -0.016 0.000 1.094 221 Y CA -1.107 56.984 58.100 -0.016 0.000 1.126 221 Y CB 1.753 40.206 38.460 -0.012 0.000 1.217 221 Y HN 0.055 nan 8.280 nan 0.000 0.462 222 V N 2.339 122.333 119.914 0.133 0.000 2.529 222 V HA 0.003 4.123 4.120 -0.000 0.000 0.292 222 V C 0.284 176.429 176.094 0.086 0.000 1.028 222 V CA 0.012 62.360 62.300 0.080 0.000 1.074 222 V CB 0.839 32.692 31.823 0.051 0.000 0.958 222 V HN 0.774 nan 8.190 nan 0.000 0.481 223 S N 5.214 120.943 115.700 0.048 0.000 2.457 223 S HA 0.548 5.018 4.470 -0.000 0.000 0.289 223 S C -0.691 173.909 174.600 -0.000 0.000 1.163 223 S CA -0.598 57.611 58.200 0.015 0.000 1.078 223 S CB 1.078 64.275 63.200 -0.006 0.000 0.987 223 S HN 0.487 nan 8.310 nan 0.000 0.482 224 V N 5.712 125.621 119.914 -0.008 0.000 2.350 224 V HA 0.433 4.553 4.120 -0.000 0.000 0.285 224 V C -0.185 175.891 176.094 -0.030 0.000 1.014 224 V CA -0.589 61.703 62.300 -0.013 0.000 0.831 224 V CB 1.535 33.356 31.823 -0.004 0.000 1.000 224 V HN 0.966 nan 8.190 nan 0.000 0.433 225 T N 7.771 122.303 114.554 -0.037 0.000 2.791 225 T HA 0.423 4.773 4.350 -0.000 0.000 0.288 225 T C -2.706 171.966 174.700 -0.048 0.000 0.999 225 T CA -1.357 60.712 62.100 -0.052 0.000 0.952 225 T CB 1.817 70.645 68.868 -0.067 0.000 0.938 225 T HN 0.410 nan 8.240 nan 0.000 0.444 226 P HA 0.316 nan 4.420 nan 0.000 0.276 226 P C -0.773 176.475 177.300 -0.086 0.000 1.235 226 P CA -0.336 62.729 63.100 -0.058 0.000 0.772 226 P CB 0.763 32.424 31.700 -0.065 0.000 0.871 227 L N 3.925 125.115 121.223 -0.056 0.000 2.322 227 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 227 L C 0.962 177.846 176.870 0.024 0.000 1.012 227 L CA -0.930 53.884 54.840 -0.042 0.000 0.815 227 L CB 1.533 43.593 42.059 0.001 0.000 1.295 227 L HN 0.611 nan 8.230 nan 0.000 0.438 228 H N -1.493 117.573 119.070 -0.007 0.000 2.931 228 H HA 0.521 5.077 4.556 -0.000 0.000 0.331 228 H C -0.186 175.140 175.328 -0.003 0.000 1.273 228 H CA -0.999 55.047 56.048 -0.003 0.000 1.171 228 H CB 2.001 31.769 29.762 0.011 0.000 1.898 228 H HN 0.280 nan 8.280 nan 0.000 0.562 229 V N -2.791 117.149 119.914 0.044 0.000 3.578 229 V HA 0.094 4.214 4.120 -0.000 0.000 0.290 229 V C 0.316 176.318 176.094 -0.153 0.000 1.376 229 V CA 0.191 62.468 62.300 -0.037 0.000 1.083 229 V CB -0.084 31.733 31.823 -0.009 0.000 0.911 229 V HN 0.655 nan 8.190 nan 0.000 0.433 230 D N 1.423 121.582 120.400 -0.402 0.000 2.344 230 D HA 0.207 4.847 4.640 -0.000 0.000 0.253 230 D C 0.905 177.015 176.300 -0.315 0.000 1.255 230 D CA 0.060 53.830 54.000 -0.384 0.000 0.894 230 D CB 0.842 41.365 40.800 -0.462 0.000 1.067 230 D HN 0.372 nan 8.370 nan 0.000 0.492 231 L N 2.787 123.910 121.223 -0.167 0.000 2.591 231 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 231 L C 0.792 177.577 176.870 -0.141 0.000 1.133 231 L CA 0.113 54.885 54.840 -0.114 0.000 0.880 231 L CB -0.375 41.636 42.059 -0.080 0.000 1.033 231 L HN 0.264 nan 8.230 nan 0.000 0.450 232 T N 1.553 115.967 114.554 -0.233 0.000 2.867 232 T HA 0.195 4.545 4.350 -0.000 0.000 0.297 232 T C 0.711 175.178 174.700 -0.388 0.000 0.989 232 T CA -0.220 61.650 62.100 -0.382 0.000 1.159 232 T CB 1.281 69.727 68.868 -0.702 0.000 0.928 232 T HN 0.282 nan 8.240 nan 0.000 0.538 233 A N 3.988 126.673 122.820 -0.224 0.000 2.922 233 A HA 0.185 4.505 4.320 -0.000 0.000 0.298 233 A C 1.381 178.919 177.584 -0.077 0.000 1.588 233 A CA -0.490 51.484 52.037 -0.105 0.000 1.288 233 A CB -0.476 18.496 19.000 -0.047 0.000 1.130 233 A HN 0.977 nan 8.150 nan 0.000 0.557 234 H N 1.467 120.569 119.070 0.052 0.000 2.390 234 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 234 H C 2.414 177.787 175.328 0.075 0.000 1.106 234 H CA 2.068 58.153 56.048 0.060 0.000 1.297 234 H CB -0.131 29.653 29.762 0.037 0.000 1.375 234 H HN 0.802 nan 8.280 nan 0.000 0.509 235 S N 0.443 116.240 115.700 0.162 0.000 2.474 235 S HA 0.058 4.528 4.470 -0.000 0.000 0.235 235 S C 2.174 176.833 174.600 0.098 0.000 0.997 235 S CA 0.562 58.831 58.200 0.115 0.000 0.949 235 S CB -0.073 63.177 63.200 0.083 0.000 0.766 235 S HN 0.414 nan 8.310 nan 0.000 0.517 236 A N 0.888 123.758 122.820 0.084 0.000 2.218 236 A HA 0.098 4.418 4.320 -0.000 0.000 0.209 236 A C 1.872 179.503 177.584 0.077 0.000 1.168 236 A CA 0.473 52.542 52.037 0.054 0.000 0.804 236 A CB -0.975 18.029 19.000 0.006 0.000 0.834 236 A HN 0.717 nan 8.150 nan 0.000 0.482 237 H N 1.014 120.109 119.070 0.042 0.000 2.265 237 H HA -0.180 4.376 4.556 -0.000 0.000 0.295 237 H C 1.097 176.461 175.328 0.060 0.000 1.084 237 H CA 2.289 58.368 56.048 0.052 0.000 1.261 237 H CB -0.002 29.801 29.762 0.069 0.000 1.360 237 H HN 0.402 nan 8.280 nan 0.000 0.487 238 D N 0.017 120.526 120.400 0.181 0.000 2.144 238 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 238 D C 2.564 178.901 176.300 0.062 0.000 0.978 238 D CA 0.878 54.953 54.000 0.124 0.000 0.833 238 D CB -0.269 40.615 40.800 0.141 0.000 0.961 238 D HN 0.226 nan 8.370 nan 0.000 0.470 239 V N 0.738 120.689 119.914 0.061 0.000 2.295 239 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 239 V C 2.680 178.829 176.094 0.091 0.000 1.049 239 V CA 1.092 63.431 62.300 0.064 0.000 1.024 239 V CB -0.549 31.296 31.823 0.037 0.000 0.648 239 V HN 0.056 nan 8.190 nan 0.000 0.447 240 V N -0.438 119.501 119.914 0.043 0.000 2.295 240 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 240 V C 2.671 178.851 176.094 0.143 0.000 1.049 240 V CA 2.382 64.738 62.300 0.094 0.000 1.024 240 V CB -0.735 31.088 31.823 -0.001 0.000 0.648 240 V HN 0.600 nan 8.190 nan 0.000 0.447 241 S N -0.264 115.428 115.700 -0.014 0.000 2.359 241 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 241 S C 1.773 176.396 174.600 0.038 0.000 1.035 241 S CA 1.982 60.166 58.200 -0.027 0.000 1.018 241 S CB -0.462 62.675 63.200 -0.106 0.000 0.876 241 S HN 0.656 nan 8.310 nan 0.000 0.448 242 D N -0.166 120.275 120.400 0.068 0.000 2.144 242 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 242 D C 1.346 177.706 176.300 0.099 0.000 0.984 242 D CA 0.975 55.019 54.000 0.074 0.000 0.834 242 D CB -0.509 40.340 40.800 0.082 0.000 0.955 242 D HN 0.667 nan 8.370 nan 0.000 0.465 243 W N 1.643 122.932 121.300 -0.019 0.000 2.333 243 W HA -0.148 4.512 4.660 -0.000 0.000 0.316 243 W C 1.988 178.496 176.519 -0.018 0.000 1.215 243 W CA 1.241 58.576 57.345 -0.016 0.000 1.278 243 W CB -0.598 28.850 29.460 -0.020 0.000 1.154 243 W HN -0.087 nan 8.180 nan 0.000 0.486 244 L N 0.581 121.700 121.223 -0.172 0.000 2.013 244 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 244 L C 2.307 178.981 176.870 -0.326 0.000 1.073 244 L CA 1.933 56.524 54.840 -0.415 0.000 0.753 244 L CB -0.991 40.991 42.059 -0.127 0.000 0.890 244 L HN -0.037 nan 8.230 nan 0.000 0.432 245 D N -0.994 119.307 120.400 -0.164 0.000 2.117 245 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 245 D C 2.372 178.592 176.300 -0.133 0.000 0.987 245 D CA 1.473 55.408 54.000 -0.110 0.000 0.829 245 D CB -0.099 40.678 40.800 -0.038 0.000 0.961 245 D HN 0.135 nan 8.370 nan 0.000 0.460 246 S N -0.005 115.601 115.700 -0.157 0.000 2.368 246 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 246 S C 1.920 176.403 174.600 -0.195 0.000 1.030 246 S CA 1.377 59.497 58.200 -0.132 0.000 0.999 246 S CB -0.023 63.130 63.200 -0.079 0.000 0.844 246 S HN 0.195 nan 8.310 nan 0.000 0.459 247 V N -1.658 118.033 119.914 -0.373 0.000 3.649 247 V HA 0.526 4.646 4.120 -0.000 0.000 0.275 247 V C 1.307 177.229 176.094 -0.288 0.000 1.281 247 V CA 0.521 62.603 62.300 -0.364 0.000 1.143 247 V CB -0.843 30.634 31.823 -0.578 0.000 0.892 247 V HN 0.607 nan 8.190 nan 0.000 0.441 248 G N 0.417 109.065 108.800 -0.252 0.000 2.176 248 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.252 248 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.252 248 G C -0.001 174.776 174.900 -0.206 0.000 1.024 248 G CA 0.232 45.220 45.100 -0.187 0.000 0.755 248 G HN 0.853 nan 8.290 nan 0.000 0.507 249 V N 0.007 119.764 119.914 -0.262 0.000 2.406 249 V HA 0.645 4.765 4.120 -0.000 0.000 0.272 249 V C 1.621 177.619 176.094 -0.160 0.000 1.043 249 V CA 1.021 63.191 62.300 -0.216 0.000 0.915 249 V CB 0.832 32.498 31.823 -0.262 0.000 0.988 249 V HN 1.856 nan 8.190 nan 0.000 0.466 250 G N 3.914 112.641 108.800 -0.122 0.000 2.195 250 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 250 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 250 G C 0.374 175.217 174.900 -0.094 0.000 0.984 250 G CA 0.292 45.338 45.100 -0.090 0.000 0.633 250 G HN 1.006 nan 8.290 nan 0.000 0.525 251 T N -0.939 113.540 114.554 -0.126 0.000 2.900 251 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 251 T C 1.041 175.585 174.700 -0.259 0.000 1.044 251 T CA 0.218 62.236 62.100 -0.135 0.000 0.995 251 T CB 1.666 70.496 68.868 -0.063 0.000 1.072 251 T HN 0.144 nan 8.240 nan 0.000 0.473 252 Q N 1.833 121.357 119.800 -0.461 0.000 2.378 252 Q HA 0.114 4.454 4.340 -0.000 0.000 0.205 252 Q C -0.398 175.005 176.000 -0.995 0.000 0.954 252 Q CA 0.892 56.152 55.803 -0.904 0.000 0.901 252 Q CB 0.355 28.250 28.738 -1.404 0.000 0.981 252 Q HN 0.646 nan 8.270 nan 0.000 0.483 253 W N 0.000 121.278 121.300 -0.037 0.000 2.388 253 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 253 W CA 0.000 57.324 57.345 -0.035 0.000 1.226 253 W CB 0.000 29.444 29.460 -0.026 0.000 1.126 253 W HN 0.000 nan 8.180 nan 0.000 0.535