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 3a1u_1_B DATA FIRST_RESID 15 DATA SEQUENCE HMVKVALAGC PNVGKTSLFN ALTGTKQYVA NXXXXTVEKK EGVFTYKGYT DATA SEQUENCE INLIDLPGTY SLGYSSIDEK IARDYLLKGD ADLVILVADS VNPEQSLYLL DATA SEQUENCE LEILEMEKKV ILAMTAIDEA KKTGMKIDRY ELQKHLGIPV VFTSSVTGEG DATA SEQUENCE LEELKEKIVE YAQKNXXXXR MILDYGEKVE SEIKKVENFL RDKKLRINPR DATA SEQUENCE YFALKYLSGD PEFYSEGVKL GLPELSEEER IGYRLLIAKR KREYVENVVK DATA SEQUENCE EAFA 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.374 175.328 0.077 0.000 0.993 15 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 15 H CB 0.000 29.659 29.762 -0.172 0.000 1.292 16 M N 2.571 122.272 119.600 0.169 0.000 2.363 16 M HA 0.456 4.905 4.480 -0.050 0.000 0.343 16 M C 0.357 176.731 176.300 0.123 0.000 1.165 16 M CA -1.161 54.212 55.300 0.121 0.000 1.046 16 M CB 2.407 35.040 32.600 0.055 0.000 1.648 16 M HN 0.332 nan 8.290 nan 0.000 0.452 17 V N 1.025 120.985 119.914 0.077 0.000 2.588 17 V HA 0.625 4.714 4.120 -0.050 0.000 0.304 17 V C -1.036 175.063 176.094 0.009 0.000 1.042 17 V CA -0.859 61.459 62.300 0.031 0.000 0.877 17 V CB 1.892 33.711 31.823 -0.007 0.000 0.996 17 V HN 0.935 nan 8.190 nan 0.000 0.425 18 K N 3.689 124.103 120.400 0.023 0.000 2.206 18 K HA 0.820 5.110 4.320 -0.050 0.000 0.264 18 K C -1.578 175.056 176.600 0.057 0.000 0.967 18 K CA -0.642 55.675 56.287 0.049 0.000 0.844 18 K CB 2.012 34.558 32.500 0.076 0.000 1.099 18 K HN 0.758 nan 8.250 nan 0.000 0.441 19 V N 2.952 122.914 119.914 0.081 0.000 2.577 19 V HA 0.500 4.590 4.120 -0.050 0.000 0.303 19 V C -0.620 175.536 176.094 0.104 0.000 1.042 19 V CA -1.032 61.319 62.300 0.085 0.000 0.872 19 V CB 1.477 33.353 31.823 0.089 0.000 0.998 19 V HN 0.946 nan 8.190 nan 0.000 0.423 20 A N 5.785 128.673 122.820 0.112 0.000 2.301 20 A HA 0.846 5.136 4.320 -0.050 0.000 0.312 20 A C -0.557 177.053 177.584 0.043 0.000 1.182 20 A CA -0.494 51.590 52.037 0.078 0.000 0.826 20 A CB 0.564 19.683 19.000 0.198 0.000 1.134 20 A HN 0.824 nan 8.150 nan 0.000 0.501 21 L N 2.443 123.659 121.223 -0.012 0.000 2.255 21 L HA 0.572 4.882 4.340 -0.050 0.000 0.289 21 L C 0.513 177.367 176.870 -0.027 0.000 1.046 21 L CA -0.222 54.615 54.840 -0.005 0.000 0.816 21 L CB 1.017 43.068 42.059 -0.014 0.000 1.197 21 L HN 0.801 nan 8.230 nan 0.000 0.427 22 A N 2.749 125.573 122.820 0.006 0.000 2.330 22 A HA 1.013 5.303 4.320 -0.050 0.000 0.329 22 A C 0.057 177.644 177.584 0.004 0.000 1.135 22 A CA -0.152 51.888 52.037 0.005 0.000 0.817 22 A CB 1.863 20.883 19.000 0.033 0.000 1.269 22 A HN 0.790 nan 8.150 nan 0.000 0.469 23 G N -1.189 107.605 108.800 -0.011 0.000 2.340 23 G HA2 0.437 4.367 3.960 -0.050 0.000 0.298 23 G HA3 0.437 4.367 3.960 -0.050 0.000 0.298 23 G C -0.592 174.266 174.900 -0.072 0.000 1.498 23 G CA -0.235 44.854 45.100 -0.018 0.000 0.847 23 G HN 1.089 nan 8.290 nan 0.000 0.594 24 C N 0.649 119.890 119.300 -0.098 0.000 2.705 24 C HA 0.441 4.871 4.460 -0.050 0.000 0.365 24 C C -1.655 173.152 174.990 -0.305 0.000 1.353 24 C CA -0.339 58.516 59.018 -0.271 0.000 2.339 24 C CB 0.273 27.854 27.740 -0.266 0.000 2.576 24 C HN 0.557 nan 8.230 nan 0.000 0.716 25 P HA 0.078 nan 4.420 nan 0.000 0.264 25 P C -0.038 177.160 177.300 -0.170 0.000 1.193 25 P CA 1.002 63.921 63.100 -0.302 0.000 0.763 25 P CB 0.131 31.621 31.700 -0.351 0.000 0.810 26 N N 0.455 119.096 118.700 -0.098 0.000 2.776 26 N HA -0.134 4.576 4.740 -0.050 0.000 0.250 26 N C 0.659 176.149 175.510 -0.034 0.000 1.112 26 N CA 1.123 54.143 53.050 -0.049 0.000 0.733 26 N CB -1.916 36.554 38.487 -0.029 0.000 1.097 26 N HN 0.356 nan 8.380 nan 0.000 0.558 27 V N -3.981 115.908 119.914 -0.042 0.000 3.129 27 V HA 0.464 4.554 4.120 -0.050 0.000 0.259 27 V C 1.603 177.695 176.094 -0.003 0.000 1.116 27 V CA 1.596 63.885 62.300 -0.017 0.000 1.127 27 V CB 0.230 32.044 31.823 -0.015 0.000 0.742 27 V HN 0.633 nan 8.190 nan 0.000 0.474 28 G N 0.144 108.940 108.800 -0.006 0.000 2.148 28 G HA2 -0.161 3.769 3.960 -0.050 0.000 0.120 28 G HA3 -0.161 3.769 3.960 -0.050 0.000 0.120 28 G C 0.499 175.408 174.900 0.015 0.000 1.034 28 G CA 0.173 45.278 45.100 0.007 0.000 0.710 28 G HN 0.433 nan 8.290 nan 0.000 0.495 29 K N -0.137 120.263 120.400 0.000 0.000 2.009 29 K HA -0.072 4.218 4.320 -0.050 0.000 0.210 29 K C 2.508 179.130 176.600 0.036 0.000 1.049 29 K CA 1.988 58.275 56.287 0.001 0.000 0.929 29 K CB -0.300 32.173 32.500 -0.046 0.000 0.714 29 K HN 0.274 nan 8.250 nan 0.000 0.440 30 T N 0.892 115.460 114.554 0.023 0.000 2.821 30 T HA -0.083 4.237 4.350 -0.050 0.000 0.267 30 T C 2.102 176.894 174.700 0.153 0.000 1.046 30 T CA 1.355 63.511 62.100 0.094 0.000 1.139 30 T CB -0.146 68.744 68.868 0.037 0.000 0.871 30 T HN 0.141 nan 8.240 nan 0.000 0.454 31 S N 1.433 117.180 115.700 0.078 0.000 2.370 31 S HA -0.050 4.390 4.470 -0.050 0.000 0.226 31 S C 1.919 176.551 174.600 0.054 0.000 1.033 31 S CA 0.771 59.004 58.200 0.056 0.000 1.011 31 S CB -0.465 62.753 63.200 0.031 0.000 0.852 31 S HN 0.254 nan 8.310 nan 0.000 0.457 32 L N 1.032 122.295 121.223 0.066 0.000 2.093 32 L HA 0.089 4.399 4.340 -0.050 0.000 0.208 32 L C 1.860 178.778 176.870 0.080 0.000 1.085 32 L CA 1.416 56.287 54.840 0.051 0.000 0.755 32 L CB -0.759 41.331 42.059 0.053 0.000 0.904 32 L HN 0.339 nan 8.230 nan 0.000 0.435 33 F N 0.442 120.374 119.950 -0.030 0.000 2.043 33 F HA -0.380 4.116 4.527 -0.051 0.000 0.297 33 F C 2.253 178.035 175.800 -0.029 0.000 1.118 33 F CA 2.154 60.142 58.000 -0.021 0.000 1.202 33 F CB -0.239 38.744 39.000 -0.028 0.000 0.965 33 F HN 0.259 nan 8.300 nan 0.000 0.482 34 N N 0.853 119.489 118.700 -0.106 0.000 2.166 34 N HA -0.148 4.562 4.740 -0.050 0.000 0.186 34 N C 1.881 177.291 175.510 -0.166 0.000 1.019 34 N CA 1.394 54.318 53.050 -0.210 0.000 0.856 34 N CB -0.884 37.562 38.487 -0.068 0.000 0.993 34 N HN 0.456 nan 8.380 nan 0.000 0.426 35 A N 1.026 123.783 122.820 -0.105 0.000 1.969 35 A HA -0.013 4.277 4.320 -0.050 0.000 0.218 35 A C 2.346 179.821 177.584 -0.181 0.000 1.169 35 A CA 0.829 52.801 52.037 -0.107 0.000 0.635 35 A CB -0.566 18.393 19.000 -0.068 0.000 0.810 35 A HN 0.195 nan 8.150 nan 0.000 0.445 36 L N -0.415 120.665 121.223 -0.238 0.000 2.131 36 L HA -0.098 4.211 4.340 -0.050 0.000 0.206 36 L C 2.863 179.440 176.870 -0.489 0.000 1.087 36 L CA 1.705 56.277 54.840 -0.447 0.000 0.767 36 L CB -0.582 41.210 42.059 -0.445 0.000 0.917 36 L HN 0.621 nan 8.230 nan 0.000 0.441 37 T N -3.856 110.522 114.554 -0.294 0.000 3.067 37 T HA 0.106 4.425 4.350 -0.050 0.000 0.261 37 T C 1.545 176.174 174.700 -0.118 0.000 1.110 37 T CA 0.509 62.517 62.100 -0.153 0.000 1.113 37 T CB 0.134 68.858 68.868 -0.241 0.000 0.917 37 T HN 0.435 nan 8.240 nan 0.000 0.499 38 G N 0.639 109.352 108.800 -0.145 0.000 2.168 38 G HA2 -0.217 3.713 3.960 -0.050 0.000 0.257 38 G HA3 -0.217 3.713 3.960 -0.050 0.000 0.257 38 G C 0.150 175.006 174.900 -0.074 0.000 0.997 38 G CA 0.513 45.560 45.100 -0.089 0.000 0.708 38 G HN 0.811 nan 8.290 nan 0.000 0.520 39 T N -0.612 113.871 114.554 -0.118 0.000 2.909 39 T HA 0.627 4.946 4.350 -0.050 0.000 0.299 39 T C -0.653 173.968 174.700 -0.132 0.000 1.073 39 T CA -0.536 61.505 62.100 -0.098 0.000 0.999 39 T CB 2.093 70.905 68.868 -0.094 0.000 1.098 39 T HN 0.313 nan 8.240 nan 0.000 0.477 40 K N 3.073 123.442 120.400 -0.052 0.000 2.705 40 K HA 0.370 4.660 4.320 -0.050 0.000 0.238 40 K C -1.046 175.559 176.600 0.009 0.000 0.996 40 K CA -0.390 55.867 56.287 -0.049 0.000 1.007 40 K CB 0.948 33.451 32.500 0.006 0.000 1.206 40 K HN 0.574 nan 8.250 nan 0.000 0.488 41 Q N 1.948 121.714 119.800 -0.057 0.000 2.257 41 Q HA 0.415 4.725 4.340 -0.050 0.000 0.262 41 Q C -1.197 174.745 176.000 -0.096 0.000 0.997 41 Q CA -0.808 55.022 55.803 0.045 0.000 0.873 41 Q CB 1.919 30.687 28.738 0.049 0.000 1.312 41 Q HN 0.420 nan 8.270 nan 0.000 0.450 42 Y N -0.472 119.851 120.300 0.039 0.000 2.524 42 Y HA 0.626 5.146 4.550 -0.050 0.000 0.344 42 Y C -0.271 175.647 175.900 0.031 0.000 1.012 42 Y CA -1.207 56.915 58.100 0.036 0.000 1.068 42 Y CB 1.838 40.314 38.460 0.027 0.000 1.249 42 Y HN 0.379 nan 8.280 nan 0.000 0.468 43 V N -0.617 119.397 119.914 0.167 0.000 2.823 43 V HA 0.932 5.022 4.120 -0.050 0.000 0.312 43 V C -0.214 175.937 176.094 0.094 0.000 1.072 43 V CA -1.416 60.946 62.300 0.103 0.000 0.937 43 V CB 1.217 33.076 31.823 0.060 0.000 1.013 43 V HN 0.917 nan 8.190 nan 0.000 0.430 44 A N 2.877 125.737 122.820 0.068 0.000 2.440 44 A HA 0.752 5.042 4.320 -0.050 0.000 0.251 44 A C 0.419 178.028 177.584 0.042 0.000 1.089 44 A CA 0.603 52.671 52.037 0.051 0.000 0.779 44 A CB -0.754 18.268 19.000 0.037 0.000 1.022 44 A HN 1.948 nan 8.150 nan 0.000 0.492 51 V N -2.501 117.521 119.914 0.180 0.000 3.074 51 V HA 1.054 5.144 4.120 -0.050 0.000 0.314 51 V C 0.181 176.324 176.094 0.082 0.000 1.117 51 V CA -0.546 61.843 62.300 0.148 0.000 1.014 51 V CB 0.981 32.839 31.823 0.059 0.000 1.057 51 V HN 1.529 nan 8.190 nan 0.000 0.438 52 E N 0.698 120.853 120.200 -0.075 0.000 2.376 52 E HA 0.515 4.835 4.350 -0.050 0.000 0.266 52 E C 0.391 176.896 176.600 -0.158 0.000 1.009 52 E CA 0.007 56.206 56.400 -0.334 0.000 0.902 52 E CB -0.024 29.500 29.700 -0.292 0.000 0.972 52 E HN 1.663 nan 8.360 nan 0.000 0.439 53 K N 2.233 122.554 120.400 -0.132 0.000 2.382 53 K HA 0.198 4.488 4.320 -0.050 0.000 0.275 53 K C 0.616 177.217 176.600 0.002 0.000 1.009 53 K CA -0.063 56.214 56.287 -0.018 0.000 0.970 53 K CB 0.275 32.797 32.500 0.037 0.000 0.934 53 K HN 0.477 nan 8.250 nan 0.000 0.479 54 K N 0.716 121.078 120.400 -0.064 0.000 2.404 54 K HA 0.053 4.342 4.320 -0.050 0.000 0.194 54 K C 0.051 176.513 176.600 -0.230 0.000 1.023 54 K CA 0.608 56.758 56.287 -0.227 0.000 1.094 54 K CB 0.350 32.721 32.500 -0.214 0.000 0.841 54 K HN 0.930 nan 8.250 nan 0.000 0.523 55 E N -0.879 119.356 120.200 0.059 0.000 2.367 55 E HA 0.668 4.988 4.350 -0.050 0.000 0.273 55 E C -0.409 176.411 176.600 0.366 0.000 0.903 55 E CA -1.169 55.352 56.400 0.201 0.000 0.764 55 E CB 2.187 31.924 29.700 0.062 0.000 1.252 55 E HN -0.055 nan 8.360 nan 0.000 0.446 56 G N 0.242 109.266 108.800 0.374 0.000 2.721 56 G HA2 0.563 4.492 3.960 -0.050 0.000 0.296 56 G HA3 0.563 4.492 3.960 -0.050 0.000 0.296 56 G C -1.464 173.507 174.900 0.118 0.000 1.383 56 G CA -0.614 44.577 45.100 0.150 0.000 0.788 56 G HN 0.437 nan 8.290 nan 0.000 0.500 57 V N -0.048 119.908 119.914 0.071 0.000 2.925 57 V HA 0.833 4.923 4.120 -0.050 0.000 0.311 57 V C -0.970 175.223 176.094 0.164 0.000 1.104 57 V CA -0.655 61.685 62.300 0.067 0.000 0.954 57 V CB 1.510 33.353 31.823 0.033 0.000 1.022 57 V HN 1.061 nan 8.190 nan 0.000 0.427 58 F N -0.065 119.901 119.950 0.026 0.000 2.662 58 F HA 0.878 5.374 4.527 -0.051 0.000 0.312 58 F C -0.518 175.336 175.800 0.090 0.000 1.113 58 F CA -0.680 57.344 58.000 0.040 0.000 0.951 58 F CB 1.781 40.795 39.000 0.024 0.000 1.344 58 F HN 0.330 nan 8.300 nan 0.000 0.462 59 T N 1.667 116.363 114.554 0.236 0.000 2.855 59 T HA 0.498 4.818 4.350 -0.050 0.000 0.281 59 T C -2.106 172.824 174.700 0.383 0.000 1.007 59 T CA -0.467 61.734 62.100 0.168 0.000 1.009 59 T CB 1.190 70.129 68.868 0.117 0.000 0.983 59 T HN 0.688 nan 8.240 nan 0.000 0.455 60 Y N 1.787 122.197 120.300 0.183 0.000 2.358 60 Y HA 0.303 4.823 4.550 -0.051 0.000 0.324 60 Y C -0.045 175.993 175.900 0.230 0.000 1.123 60 Y CA -1.032 57.211 58.100 0.239 0.000 1.067 60 Y CB 0.929 39.597 38.460 0.346 0.000 1.230 60 Y HN 0.733 nan 8.280 nan 0.000 0.429 61 K N 4.734 124.968 120.400 -0.276 0.000 3.177 61 K HA -0.246 4.043 4.320 -0.050 0.000 0.266 61 K C 0.912 177.531 176.600 0.032 0.000 0.937 61 K CA 1.243 57.428 56.287 -0.169 0.000 0.702 61 K CB -1.563 30.790 32.500 -0.244 0.000 1.365 61 K HN 1.435 nan 8.250 nan 0.000 0.466 62 G N -1.395 107.408 108.800 0.005 0.000 2.176 62 G HA2 -0.342 3.588 3.960 -0.050 0.000 0.253 62 G HA3 -0.342 3.588 3.960 -0.050 0.000 0.253 62 G C -0.251 174.556 174.900 -0.154 0.000 0.979 62 G CA 0.433 45.485 45.100 -0.081 0.000 0.641 62 G HN 0.363 nan 8.290 nan 0.000 0.530 63 Y N 0.963 121.302 120.300 0.065 0.000 2.361 63 Y HA 0.590 5.110 4.550 -0.050 0.000 0.332 63 Y C 0.824 176.719 175.900 -0.007 0.000 1.101 63 Y CA -0.227 57.910 58.100 0.061 0.000 1.137 63 Y CB 1.858 40.361 38.460 0.072 0.000 1.207 63 Y HN 0.037 nan 8.280 nan 0.000 0.463 64 T N 4.935 119.553 114.554 0.107 0.000 2.743 64 T HA 0.467 4.787 4.350 -0.050 0.000 0.292 64 T C -0.506 174.135 174.700 -0.098 0.000 0.972 64 T CA -0.412 61.676 62.100 -0.020 0.000 0.967 64 T CB -0.110 68.752 68.868 -0.011 0.000 0.926 64 T HN 0.230 nan 8.240 nan 0.000 0.459 65 I N 4.281 124.637 120.570 -0.357 0.000 2.312 65 I HA 0.250 4.390 4.170 -0.050 0.000 0.290 65 I C 0.388 176.331 176.117 -0.290 0.000 1.008 65 I CA -0.443 60.595 61.300 -0.436 0.000 1.226 65 I CB 0.799 38.236 38.000 -0.938 0.000 1.371 65 I HN 0.475 nan 8.210 nan 0.000 0.468 66 N N 6.542 125.190 118.700 -0.086 0.000 2.426 66 N HA 0.402 5.112 4.740 -0.050 0.000 0.275 66 N C -0.998 174.566 175.510 0.089 0.000 1.019 66 N CA -0.611 52.450 53.050 0.019 0.000 0.941 66 N CB 1.995 40.506 38.487 0.040 0.000 1.123 66 N HN 0.224 nan 8.380 nan 0.000 0.486 67 L N 2.993 124.330 121.223 0.190 0.000 2.317 67 L HA 0.531 4.840 4.340 -0.050 0.000 0.281 67 L C -0.358 176.629 176.870 0.195 0.000 1.024 67 L CA -0.692 54.310 54.840 0.270 0.000 0.810 67 L CB 1.295 43.654 42.059 0.500 0.000 1.240 67 L HN 0.385 nan 8.230 nan 0.000 0.427 68 I N 2.605 123.179 120.570 0.007 0.000 2.406 68 I HA 0.281 4.421 4.170 -0.050 0.000 0.290 68 I C -0.439 175.460 176.117 -0.364 0.000 0.999 68 I CA -0.482 60.680 61.300 -0.230 0.000 1.124 68 I CB 1.587 39.347 38.000 -0.399 0.000 1.289 68 I HN 0.393 nan 8.210 nan 0.000 0.441 69 D N 7.166 127.204 120.400 -0.603 0.000 2.396 69 D HA 0.385 4.995 4.640 -0.050 0.000 0.225 69 D C -0.578 175.488 176.300 -0.390 0.000 1.121 69 D CA -0.137 53.493 54.000 -0.617 0.000 0.853 69 D CB 0.516 40.657 40.800 -1.098 0.000 1.043 69 D HN 0.323 nan 8.370 nan 0.000 0.500 70 L N 4.186 125.248 121.223 -0.267 0.000 2.421 70 L HA 0.444 4.754 4.340 -0.050 0.000 0.263 70 L C -1.754 175.028 176.870 -0.146 0.000 1.122 70 L CA -1.955 52.769 54.840 -0.194 0.000 0.804 70 L CB 0.709 42.694 42.059 -0.123 0.000 1.150 70 L HN 0.277 nan 8.230 nan 0.000 0.457 71 P HA 0.048 nan 4.420 nan 0.000 0.269 71 P C -0.206 177.045 177.300 -0.082 0.000 1.209 71 P CA -0.248 62.798 63.100 -0.089 0.000 0.776 71 P CB 0.432 32.092 31.700 -0.066 0.000 0.876 72 G N 1.455 110.199 108.800 -0.095 0.000 2.365 72 G HA2 0.461 4.391 3.960 -0.050 0.000 0.249 72 G HA3 0.461 4.391 3.960 -0.050 0.000 0.249 72 G C -0.463 174.360 174.900 -0.129 0.000 1.288 72 G CA -0.090 44.934 45.100 -0.126 0.000 0.887 72 G HN 0.579 nan 8.290 nan 0.000 0.524 73 T N -0.083 114.386 114.554 -0.142 0.000 2.991 73 T HA 0.318 4.638 4.350 -0.050 0.000 0.303 73 T C 0.217 174.859 174.700 -0.097 0.000 1.015 73 T CA -0.722 61.330 62.100 -0.081 0.000 1.007 73 T CB 1.262 70.130 68.868 -0.000 0.000 1.034 73 T HN 0.344 nan 8.240 nan 0.000 0.446 74 Y N 2.312 122.621 120.300 0.016 0.000 2.395 74 Y HA 0.216 4.736 4.550 -0.051 0.000 0.293 74 Y C 1.727 177.642 175.900 0.025 0.000 1.123 74 Y CA 0.795 58.904 58.100 0.014 0.000 1.227 74 Y CB 0.253 38.706 38.460 -0.010 0.000 1.012 74 Y HN 0.926 nan 8.280 nan 0.000 0.552 75 S N -1.499 114.304 115.700 0.173 0.000 2.651 75 S HA 0.577 5.017 4.470 -0.050 0.000 0.279 75 S C -0.922 173.750 174.600 0.120 0.000 1.148 75 S CA -0.915 57.363 58.200 0.131 0.000 0.837 75 S CB 1.507 64.766 63.200 0.098 0.000 1.138 75 S HN 0.031 nan 8.310 nan 0.000 0.478 76 L N 1.785 123.088 121.223 0.133 0.000 2.935 76 L HA 0.467 4.777 4.340 -0.050 0.000 0.243 76 L C 1.032 178.011 176.870 0.181 0.000 1.313 76 L CA -0.533 54.404 54.840 0.162 0.000 0.969 76 L CB 0.001 42.169 42.059 0.182 0.000 1.320 76 L HN 0.986 nan 8.230 nan 0.000 0.511 77 G N -0.886 108.008 108.800 0.156 0.000 2.624 77 G HA2 0.030 3.960 3.960 -0.050 0.000 0.217 77 G HA3 0.030 3.960 3.960 -0.050 0.000 0.217 77 G C -0.712 174.365 174.900 0.295 0.000 1.506 77 G CA 0.067 45.271 45.100 0.173 0.000 1.072 77 G HN 0.312 nan 8.290 nan 0.000 0.568 78 Y N -0.757 119.583 120.300 0.067 0.000 2.885 78 Y HA 0.399 4.919 4.550 -0.050 0.000 0.258 78 Y C 1.287 177.215 175.900 0.046 0.000 0.926 78 Y CA -0.124 58.016 58.100 0.067 0.000 1.121 78 Y CB 1.011 39.522 38.460 0.084 0.000 1.213 78 Y HN 0.432 nan 8.280 nan 0.000 0.648 79 S N -0.779 114.904 115.700 -0.027 0.000 2.807 79 S HA 0.097 4.537 4.470 -0.050 0.000 0.247 79 S C 0.682 175.227 174.600 -0.092 0.000 1.078 79 S CA 0.600 58.773 58.200 -0.046 0.000 0.867 79 S CB -0.052 63.150 63.200 0.003 0.000 0.797 79 S HN 0.436 nan 8.310 nan 0.000 0.515 80 S N 1.047 116.703 115.700 -0.074 0.000 2.610 80 S HA 0.345 4.784 4.470 -0.050 0.000 0.273 80 S C 1.083 175.620 174.600 -0.104 0.000 1.274 80 S CA -0.549 57.611 58.200 -0.065 0.000 1.023 80 S CB 0.995 64.181 63.200 -0.024 0.000 0.962 80 S HN 0.294 nan 8.310 nan 0.000 0.523 81 I N 1.617 122.136 120.570 -0.085 0.000 2.208 81 I HA -0.109 4.031 4.170 -0.050 0.000 0.245 81 I C 1.497 177.569 176.117 -0.075 0.000 1.097 81 I CA 1.808 63.052 61.300 -0.093 0.000 1.363 81 I CB -0.646 37.318 38.000 -0.061 0.000 1.051 81 I HN 0.768 nan 8.210 nan 0.000 0.413 82 D N 0.063 120.433 120.400 -0.050 0.000 2.149 82 D HA -0.198 4.412 4.640 -0.050 0.000 0.201 82 D C 2.069 178.356 176.300 -0.021 0.000 0.972 82 D CA 1.279 55.257 54.000 -0.036 0.000 0.835 82 D CB -0.221 40.558 40.800 -0.035 0.000 0.966 82 D HN 0.611 nan 8.370 nan 0.000 0.476 83 E N 1.077 121.266 120.200 -0.018 0.000 2.110 83 E HA -0.222 4.098 4.350 -0.050 0.000 0.193 83 E C 2.113 178.732 176.600 0.031 0.000 0.988 83 E CA 1.768 58.179 56.400 0.019 0.000 0.804 83 E CB 0.088 29.805 29.700 0.027 0.000 0.745 83 E HN 0.175 nan 8.360 nan 0.000 0.458 84 K N 1.112 121.455 120.400 -0.095 0.000 2.057 84 K HA -0.064 4.226 4.320 -0.050 0.000 0.206 84 K C 1.996 178.633 176.600 0.061 0.000 1.050 84 K CA 1.439 57.629 56.287 -0.163 0.000 0.935 84 K CB -0.937 31.202 32.500 -0.601 0.000 0.715 84 K HN 0.246 nan 8.250 nan 0.000 0.439 85 I N 0.718 121.297 120.570 0.015 0.000 2.127 85 I HA -0.250 3.890 4.170 -0.050 0.000 0.241 85 I C 3.033 179.209 176.117 0.098 0.000 1.075 85 I CA 1.306 62.637 61.300 0.052 0.000 1.334 85 I CB -0.260 37.743 38.000 0.005 0.000 1.040 85 I HN 0.412 nan 8.210 nan 0.000 0.405 86 A N 0.459 123.324 122.820 0.076 0.000 1.877 86 A HA -0.243 4.047 4.320 -0.050 0.000 0.216 86 A C 2.443 180.120 177.584 0.155 0.000 1.186 86 A CA 1.778 53.871 52.037 0.095 0.000 0.620 86 A CB -0.632 18.401 19.000 0.054 0.000 0.822 86 A HN 0.329 nan 8.150 nan 0.000 0.443 87 R N -0.611 119.996 120.500 0.178 0.000 2.075 87 R HA -0.136 4.174 4.340 -0.050 0.000 0.232 87 R C 1.516 177.936 176.300 0.200 0.000 1.126 87 R CA 1.567 57.793 56.100 0.209 0.000 0.963 87 R CB -0.295 30.181 30.300 0.294 0.000 0.858 87 R HN 0.440 nan 8.270 nan 0.000 0.435 88 D N -0.477 120.065 120.400 0.236 0.000 2.123 88 D HA -0.221 4.388 4.640 -0.050 0.000 0.196 88 D C 1.539 177.913 176.300 0.123 0.000 0.992 88 D CA 1.249 55.357 54.000 0.180 0.000 0.833 88 D CB -0.338 40.583 40.800 0.202 0.000 0.954 88 D HN 0.284 nan 8.370 nan 0.000 0.455 89 Y N 1.063 121.395 120.300 0.053 0.000 2.200 89 Y HA -0.105 4.414 4.550 -0.051 0.000 0.290 89 Y C 2.241 178.150 175.900 0.014 0.000 1.137 89 Y CA 1.178 59.292 58.100 0.024 0.000 1.163 89 Y CB -0.286 38.179 38.460 0.008 0.000 0.988 89 Y HN -0.090 nan 8.280 nan 0.000 0.518 90 L N -0.578 120.706 121.223 0.102 0.000 2.083 90 L HA -0.244 4.066 4.340 -0.050 0.000 0.209 90 L C 2.210 179.025 176.870 -0.093 0.000 1.083 90 L CA 1.261 56.107 54.840 0.011 0.000 0.752 90 L CB -0.484 41.607 42.059 0.054 0.000 0.899 90 L HN 0.296 nan 8.230 nan 0.000 0.433 91 L N -1.050 120.139 121.223 -0.056 0.000 2.249 91 L HA -0.067 4.243 4.340 -0.050 0.000 0.207 91 L C 1.948 178.772 176.870 -0.076 0.000 1.090 91 L CA 0.991 55.799 54.840 -0.054 0.000 0.802 91 L CB -0.049 42.035 42.059 0.041 0.000 0.947 91 L HN 0.157 nan 8.230 nan 0.000 0.453 92 K N -0.622 119.713 120.400 -0.108 0.000 2.402 92 K HA 0.211 4.501 4.320 -0.050 0.000 0.203 92 K C 0.957 177.439 176.600 -0.196 0.000 1.077 92 K CA -0.040 56.183 56.287 -0.107 0.000 1.051 92 K CB 0.943 33.415 32.500 -0.048 0.000 0.907 92 K HN 0.163 nan 8.250 nan 0.000 0.554 93 G N 1.684 110.237 108.800 -0.411 0.000 2.535 93 G HA2 0.000 3.930 3.960 -0.050 0.000 0.282 93 G HA3 0.000 3.930 3.960 -0.050 0.000 0.282 93 G C -0.022 174.604 174.900 -0.457 0.000 1.350 93 G CA -0.220 44.470 45.100 -0.684 0.000 1.039 93 G HN 0.230 nan 8.290 nan 0.000 0.509 94 D N -1.300 118.873 120.400 -0.378 0.000 2.463 94 D HA 0.338 4.948 4.640 -0.050 0.000 0.224 94 D C 0.903 177.158 176.300 -0.075 0.000 1.174 94 D CA -0.175 53.741 54.000 -0.140 0.000 0.829 94 D CB -0.025 40.755 40.800 -0.034 0.000 0.993 94 D HN 0.441 nan 8.370 nan 0.000 0.497 95 A N 0.651 123.401 122.820 -0.116 0.000 2.450 95 A HA 0.170 4.460 4.320 -0.050 0.000 0.255 95 A C 0.880 178.444 177.584 -0.033 0.000 1.096 95 A CA -0.315 51.731 52.037 0.015 0.000 0.778 95 A CB 0.527 19.599 19.000 0.119 0.000 1.031 95 A HN 0.014 nan 8.150 nan 0.000 0.494 96 D N 0.727 121.115 120.400 -0.021 0.000 2.249 96 D HA 0.088 4.698 4.640 -0.050 0.000 0.205 96 D C 0.287 176.522 176.300 -0.108 0.000 0.962 96 D CA 1.110 55.075 54.000 -0.059 0.000 0.860 96 D CB 0.216 40.989 40.800 -0.045 0.000 0.955 96 D HN 0.476 nan 8.370 nan 0.000 0.505 97 L N 0.056 121.232 121.223 -0.079 0.000 2.518 97 L HA 0.349 4.658 4.340 -0.050 0.000 0.257 97 L C -1.802 175.048 176.870 -0.032 0.000 0.980 97 L CA -0.656 54.112 54.840 -0.119 0.000 0.837 97 L CB 2.585 44.558 42.059 -0.143 0.000 1.410 97 L HN -0.374 nan 8.230 nan 0.000 0.410 98 V N 4.123 124.020 119.914 -0.028 0.000 2.555 98 V HA 0.485 4.575 4.120 -0.050 0.000 0.302 98 V C -0.183 175.937 176.094 0.044 0.000 1.038 98 V CA -0.406 61.909 62.300 0.026 0.000 0.887 98 V CB 1.799 33.638 31.823 0.027 0.000 0.991 98 V HN 0.507 nan 8.190 nan 0.000 0.434 99 I N 5.217 125.822 120.570 0.058 0.000 2.307 99 I HA 0.269 4.409 4.170 -0.050 0.000 0.289 99 I C -0.345 175.809 176.117 0.062 0.000 1.021 99 I CA -0.486 60.855 61.300 0.068 0.000 1.224 99 I CB 1.314 39.358 38.000 0.074 0.000 1.376 99 I HN 0.331 nan 8.210 nan 0.000 0.470 100 L N 8.828 130.092 121.223 0.069 0.000 2.342 100 L HA 0.288 4.598 4.340 -0.050 0.000 0.285 100 L C -0.275 176.635 176.870 0.068 0.000 1.095 100 L CA -0.028 54.852 54.840 0.066 0.000 0.843 100 L CB 1.018 43.124 42.059 0.077 0.000 1.201 100 L HN 0.248 nan 8.230 nan 0.000 0.445 101 V N 5.866 125.811 119.914 0.052 0.000 2.408 101 V HA 0.478 4.568 4.120 -0.050 0.000 0.267 101 V C 0.717 176.840 176.094 0.049 0.000 1.047 101 V CA -0.486 61.844 62.300 0.049 0.000 0.937 101 V CB 0.812 32.655 31.823 0.032 0.000 0.999 101 V HN 0.909 nan 8.190 nan 0.000 0.472 102 A N 3.628 126.487 122.820 0.064 0.000 2.340 102 A HA 0.635 4.925 4.320 -0.050 0.000 0.331 102 A C -0.451 177.167 177.584 0.056 0.000 1.140 102 A CA -0.637 51.441 52.037 0.069 0.000 0.801 102 A CB 1.194 20.255 19.000 0.101 0.000 1.234 102 A HN 0.748 nan 8.150 nan 0.000 0.469 103 D N 1.644 122.072 120.400 0.046 0.000 2.352 103 D HA 0.300 4.910 4.640 -0.050 0.000 0.245 103 D C 0.898 177.222 176.300 0.039 0.000 1.224 103 D CA 0.337 54.357 54.000 0.033 0.000 0.879 103 D CB 0.751 41.566 40.800 0.026 0.000 1.057 103 D HN 0.254 nan 8.370 nan 0.000 0.491 104 S N 2.133 117.852 115.700 0.032 0.000 2.423 104 S HA -0.096 4.344 4.470 -0.050 0.000 0.231 104 S C 2.027 176.662 174.600 0.059 0.000 1.014 104 S CA 0.472 58.702 58.200 0.050 0.000 0.965 104 S CB 0.099 63.268 63.200 -0.052 0.000 0.785 104 S HN 0.516 nan 8.310 nan 0.000 0.495 105 V N 1.514 121.440 119.914 0.019 0.000 2.515 105 V HA 0.027 4.117 4.120 -0.050 0.000 0.250 105 V C 0.965 177.054 176.094 -0.008 0.000 1.058 105 V CA 1.121 63.427 62.300 0.011 0.000 1.064 105 V CB -0.551 31.274 31.823 0.003 0.000 0.675 105 V HN 0.420 nan 8.190 nan 0.000 0.461 106 N N 0.035 118.725 118.700 -0.015 0.000 2.726 106 N HA 0.220 4.930 4.740 -0.050 0.000 0.253 106 N C -1.947 173.538 175.510 -0.041 0.000 1.530 106 N CA -1.255 51.773 53.050 -0.037 0.000 0.772 106 N CB 1.315 39.800 38.487 -0.003 0.000 1.220 106 N HN 0.124 nan 8.380 nan 0.000 0.508 107 P HA 0.078 nan 4.420 nan 0.000 0.240 107 P C 0.698 177.964 177.300 -0.056 0.000 1.190 107 P CA 0.459 63.506 63.100 -0.089 0.000 0.781 107 P CB 0.832 32.410 31.700 -0.203 0.000 0.931 108 E N 0.398 120.561 120.200 -0.062 0.000 2.058 108 E HA -0.199 4.121 4.350 -0.050 0.000 0.194 108 E C 2.137 178.880 176.600 0.239 0.000 0.997 108 E CA 1.129 57.552 56.400 0.039 0.000 0.801 108 E CB -0.147 29.592 29.700 0.065 0.000 0.746 108 E HN 0.297 nan 8.360 nan 0.000 0.450 109 Q N 0.202 120.141 119.800 0.231 0.000 2.119 109 Q HA -0.078 4.231 4.340 -0.050 0.000 0.201 109 Q C 2.351 178.517 176.000 0.277 0.000 0.972 109 Q CA 0.880 56.867 55.803 0.307 0.000 0.847 109 Q CB -0.222 28.705 28.738 0.314 0.000 0.903 109 Q HN 0.122 nan 8.270 nan 0.000 0.433 110 S N 1.168 116.974 115.700 0.177 0.000 2.370 110 S HA -0.086 4.354 4.470 -0.050 0.000 0.226 110 S C 2.095 176.777 174.600 0.136 0.000 1.033 110 S CA 0.879 59.158 58.200 0.131 0.000 1.011 110 S CB -0.211 63.045 63.200 0.093 0.000 0.852 110 S HN 0.288 nan 8.310 nan 0.000 0.457 111 L N -0.528 120.763 121.223 0.113 0.000 2.093 111 L HA -0.098 4.212 4.340 -0.050 0.000 0.208 111 L C 2.195 179.101 176.870 0.059 0.000 1.085 111 L CA 1.198 56.076 54.840 0.064 0.000 0.755 111 L CB -0.613 41.440 42.059 -0.009 0.000 0.904 111 L HN 0.288 nan 8.230 nan 0.000 0.435 112 Y N -0.363 119.991 120.300 0.090 0.000 2.128 112 Y HA -0.301 4.220 4.550 -0.049 0.000 0.284 112 Y C 2.392 178.352 175.900 0.100 0.000 1.154 112 Y CA 1.594 59.751 58.100 0.096 0.000 1.149 112 Y CB -0.388 38.124 38.460 0.087 0.000 0.976 112 Y HN 0.058 nan 8.280 nan 0.000 0.505 113 L N -0.438 120.945 121.223 0.267 0.000 2.046 113 L HA -0.169 4.141 4.340 -0.050 0.000 0.208 113 L C 2.214 179.169 176.870 0.143 0.000 1.077 113 L CA 1.331 56.281 54.840 0.184 0.000 0.747 113 L CB -1.002 41.144 42.059 0.145 0.000 0.896 113 L HN 0.276 nan 8.230 nan 0.000 0.432 114 L N -0.714 120.585 121.223 0.128 0.000 2.013 114 L HA -0.235 4.075 4.340 -0.050 0.000 0.212 114 L C 2.315 179.242 176.870 0.096 0.000 1.073 114 L CA 1.943 56.845 54.840 0.103 0.000 0.753 114 L CB -0.680 41.439 42.059 0.100 0.000 0.890 114 L HN 0.303 nan 8.230 nan 0.000 0.432 115 L N -0.764 120.518 121.223 0.098 0.000 2.079 115 L HA -0.189 4.121 4.340 -0.050 0.000 0.210 115 L C 2.678 179.614 176.870 0.110 0.000 1.081 115 L CA 1.189 56.076 54.840 0.077 0.000 0.752 115 L CB -0.876 41.221 42.059 0.062 0.000 0.896 115 L HN 0.344 nan 8.230 nan 0.000 0.433 116 E N 0.488 120.776 120.200 0.147 0.000 2.058 116 E HA -0.221 4.099 4.350 -0.050 0.000 0.194 116 E C 2.232 178.925 176.600 0.155 0.000 0.997 116 E CA 1.474 57.984 56.400 0.183 0.000 0.801 116 E CB -0.252 29.559 29.700 0.186 0.000 0.746 116 E HN 0.562 nan 8.360 nan 0.000 0.450 117 I N 0.851 121.478 120.570 0.096 0.000 2.353 117 I HA -0.219 3.921 4.170 -0.050 0.000 0.248 117 I C 2.479 178.605 176.117 0.015 0.000 1.119 117 I CA 0.584 61.904 61.300 0.034 0.000 1.417 117 I CB -0.264 37.761 38.000 0.041 0.000 1.078 117 I HN 0.019 nan 8.210 nan 0.000 0.421 118 L N 0.490 121.740 121.223 0.045 0.000 2.079 118 L HA -0.209 4.101 4.340 -0.050 0.000 0.210 118 L C 2.259 179.151 176.870 0.037 0.000 1.081 118 L CA 1.466 56.328 54.840 0.036 0.000 0.752 118 L CB -0.575 41.505 42.059 0.035 0.000 0.896 118 L HN 0.293 nan 8.230 nan 0.000 0.433 119 E N -0.316 119.932 120.200 0.080 0.000 2.418 119 E HA -0.134 4.186 4.350 -0.050 0.000 0.197 119 E C 2.051 178.710 176.600 0.099 0.000 1.026 119 E CA 0.595 57.079 56.400 0.141 0.000 0.862 119 E CB -0.004 29.849 29.700 0.255 0.000 0.799 119 E HN 0.562 nan 8.360 nan 0.000 0.518 120 M N -0.087 119.454 119.600 -0.098 0.000 2.619 120 M HA -0.021 4.429 4.480 -0.050 0.000 0.251 120 M C 0.079 176.301 176.300 -0.129 0.000 1.106 120 M CA 0.676 55.786 55.300 -0.317 0.000 1.086 120 M CB 0.110 32.451 32.600 -0.432 0.000 1.465 120 M HN -0.038 nan 8.290 nan 0.000 0.506 121 E N 1.169 121.341 120.200 -0.047 0.000 2.513 121 E HA -0.149 4.171 4.350 -0.050 0.000 0.257 121 E C -0.714 175.862 176.600 -0.040 0.000 1.098 121 E CA 0.323 56.711 56.400 -0.020 0.000 0.752 121 E CB -0.485 29.214 29.700 -0.003 0.000 1.324 121 E HN 0.299 nan 8.360 nan 0.000 0.403 122 K N 0.690 121.058 120.400 -0.054 0.000 2.087 122 K HA 0.341 4.631 4.320 -0.050 0.000 0.255 122 K C 0.285 176.846 176.600 -0.066 0.000 0.988 122 K CA -0.436 55.809 56.287 -0.070 0.000 0.915 122 K CB 0.696 33.151 32.500 -0.075 0.000 1.043 122 K HN 0.030 nan 8.250 nan 0.000 0.457 123 K N 1.113 121.422 120.400 -0.152 0.000 2.379 123 K HA 0.223 4.513 4.320 -0.050 0.000 0.284 123 K C -0.340 176.163 176.600 -0.163 0.000 1.044 123 K CA -0.241 55.868 56.287 -0.295 0.000 0.974 123 K CB 0.534 32.561 32.500 -0.787 0.000 0.962 123 K HN 0.167 nan 8.250 nan 0.000 0.474 124 V N 4.981 124.928 119.914 0.054 0.000 2.709 124 V HA 0.419 4.508 4.120 -0.050 0.000 0.308 124 V C -0.328 175.905 176.094 0.231 0.000 1.062 124 V CA -0.895 61.469 62.300 0.106 0.000 0.901 124 V CB 1.840 33.717 31.823 0.091 0.000 1.003 124 V HN 0.611 nan 8.190 nan 0.000 0.425 125 I N 4.514 125.187 120.570 0.172 0.000 2.404 125 I HA 0.396 4.536 4.170 -0.050 0.000 0.293 125 I C -0.683 175.503 176.117 0.114 0.000 0.992 125 I CA -0.787 60.609 61.300 0.161 0.000 1.149 125 I CB 1.857 39.947 38.000 0.151 0.000 1.315 125 I HN 0.420 nan 8.210 nan 0.000 0.446 126 L N 7.093 128.378 121.223 0.105 0.000 2.278 126 L HA 0.547 4.857 4.340 -0.050 0.000 0.287 126 L C 0.123 177.061 176.870 0.112 0.000 1.072 126 L CA 0.064 54.969 54.840 0.107 0.000 0.819 126 L CB 0.720 42.848 42.059 0.115 0.000 1.176 126 L HN 0.679 nan 8.230 nan 0.000 0.435 127 A N 7.136 130.020 122.820 0.107 0.000 2.253 127 A HA 0.554 4.844 4.320 -0.050 0.000 0.316 127 A C -0.192 177.467 177.584 0.125 0.000 1.327 127 A CA -0.642 51.463 52.037 0.112 0.000 0.917 127 A CB 0.130 19.180 19.000 0.083 0.000 1.162 127 A HN 0.653 nan 8.150 nan 0.000 0.535 128 M N 3.163 122.869 119.600 0.176 0.000 2.383 128 M HA 0.176 4.626 4.480 -0.050 0.000 0.337 128 M C 0.618 176.959 176.300 0.068 0.000 1.422 128 M CA 0.401 55.778 55.300 0.129 0.000 1.333 128 M CB -0.370 32.312 32.600 0.137 0.000 1.488 128 M HN 0.686 nan 8.290 nan 0.000 0.454 129 T N 2.003 116.585 114.554 0.048 0.000 2.849 129 T HA 0.612 4.932 4.350 -0.050 0.000 0.276 129 T C 0.743 175.445 174.700 0.003 0.000 0.971 129 T CA 0.553 62.671 62.100 0.030 0.000 0.949 129 T CB 0.807 69.696 68.868 0.034 0.000 1.093 129 T HN 0.760 nan 8.240 nan 0.000 0.545 130 A N 1.150 123.971 122.820 0.003 0.000 2.799 130 A HA -0.172 4.117 4.320 -0.050 0.000 0.287 130 A C 1.297 178.864 177.584 -0.029 0.000 1.484 130 A CA 1.085 53.118 52.037 -0.007 0.000 0.813 130 A CB -2.368 16.631 19.000 -0.003 0.000 1.009 130 A HN 0.801 nan 8.150 nan 0.000 0.545 131 I N 1.006 121.550 120.570 -0.043 0.000 2.454 131 I HA -0.212 3.927 4.170 -0.050 0.000 0.254 131 I C 2.160 178.243 176.117 -0.057 0.000 1.156 131 I CA 2.328 63.570 61.300 -0.097 0.000 1.433 131 I CB -0.290 37.637 38.000 -0.121 0.000 1.082 131 I HN 0.647 nan 8.210 nan 0.000 0.432 132 D N -0.264 120.122 120.400 -0.022 0.000 2.149 132 D HA -0.287 4.323 4.640 -0.050 0.000 0.198 132 D C 1.826 178.118 176.300 -0.014 0.000 0.990 132 D CA 1.315 55.309 54.000 -0.010 0.000 0.839 132 D CB -0.319 40.481 40.800 -0.000 0.000 0.948 132 D HN 0.398 nan 8.370 nan 0.000 0.460 133 E N 1.033 121.223 120.200 -0.016 0.000 2.122 133 E HA 0.092 4.412 4.350 -0.050 0.000 0.190 133 E C 2.132 178.721 176.600 -0.018 0.000 0.977 133 E CA 1.353 57.746 56.400 -0.012 0.000 0.820 133 E CB -0.389 29.307 29.700 -0.007 0.000 0.770 133 E HN 0.292 nan 8.360 nan 0.000 0.462 134 A N 1.780 124.580 122.820 -0.034 0.000 1.908 134 A HA -0.263 4.027 4.320 -0.050 0.000 0.218 134 A C 2.041 179.602 177.584 -0.038 0.000 1.181 134 A CA 2.295 54.308 52.037 -0.039 0.000 0.627 134 A CB -0.693 18.261 19.000 -0.077 0.000 0.818 134 A HN 0.386 nan 8.150 nan 0.000 0.445 135 K N -0.129 120.243 120.400 -0.047 0.000 2.148 135 K HA -0.103 4.187 4.320 -0.050 0.000 0.204 135 K C 1.682 178.275 176.600 -0.012 0.000 1.050 135 K CA 1.515 57.783 56.287 -0.031 0.000 0.942 135 K CB -0.289 32.197 32.500 -0.024 0.000 0.724 135 K HN 0.348 nan 8.250 nan 0.000 0.446 136 K N 1.024 121.419 120.400 -0.009 0.000 2.281 136 K HA -0.112 4.178 4.320 -0.050 0.000 0.203 136 K C 2.100 178.700 176.600 0.000 0.000 1.046 136 K CA 1.882 58.167 56.287 -0.003 0.000 0.938 136 K CB -0.272 32.227 32.500 -0.002 0.000 0.737 136 K HN 0.531 nan 8.250 nan 0.000 0.458 137 T N -3.302 111.252 114.554 -0.000 0.000 3.085 137 T HA 0.084 4.404 4.350 -0.050 0.000 0.263 137 T C 1.498 176.203 174.700 0.008 0.000 1.127 137 T CA 0.747 62.850 62.100 0.005 0.000 1.103 137 T CB 0.173 69.045 68.868 0.007 0.000 0.921 137 T HN 0.351 nan 8.240 nan 0.000 0.510 138 G N 1.076 109.880 108.800 0.007 0.000 2.176 138 G HA2 -0.276 3.654 3.960 -0.050 0.000 0.253 138 G HA3 -0.276 3.654 3.960 -0.050 0.000 0.253 138 G C 0.055 174.963 174.900 0.015 0.000 0.979 138 G CA 0.182 45.288 45.100 0.010 0.000 0.641 138 G HN 0.701 nan 8.290 nan 0.000 0.530 139 M N 0.643 120.254 119.600 0.018 0.000 2.252 139 M HA 0.332 4.782 4.480 -0.050 0.000 0.329 139 M C 0.440 176.751 176.300 0.018 0.000 1.101 139 M CA 0.634 55.954 55.300 0.034 0.000 1.117 139 M CB 0.435 33.067 32.600 0.053 0.000 1.563 139 M HN 0.169 nan 8.290 nan 0.000 0.445 140 K N 5.713 126.129 120.400 0.026 0.000 2.425 140 K HA 0.477 4.767 4.320 -0.050 0.000 0.259 140 K C -1.573 174.991 176.600 -0.060 0.000 0.978 140 K CA -0.379 55.908 56.287 -0.001 0.000 0.883 140 K CB 0.665 33.173 32.500 0.013 0.000 1.110 140 K HN 0.656 nan 8.250 nan 0.000 0.436 141 I N 3.162 123.660 120.570 -0.120 0.000 2.312 141 I HA 0.113 4.253 4.170 -0.050 0.000 0.290 141 I C -0.234 175.857 176.117 -0.044 0.000 1.008 141 I CA -0.684 60.435 61.300 -0.301 0.000 1.226 141 I CB 1.332 39.070 38.000 -0.437 0.000 1.371 141 I HN 0.516 nan 8.210 nan 0.000 0.468 142 D N 6.648 126.973 120.400 -0.126 0.000 2.441 142 D HA 0.115 4.725 4.640 -0.050 0.000 0.221 142 D C 1.156 177.477 176.300 0.036 0.000 1.156 142 D CA -0.133 53.874 54.000 0.013 0.000 0.896 142 D CB 0.807 41.619 40.800 0.019 0.000 1.028 142 D HN 0.434 nan 8.370 nan 0.000 0.509 143 R N 3.118 123.659 120.500 0.068 0.000 2.120 143 R HA -0.234 4.076 4.340 -0.050 0.000 0.234 143 R C 1.508 177.808 176.300 -0.000 0.000 1.123 143 R CA 1.180 57.255 56.100 -0.042 0.000 0.975 143 R CB -0.181 29.882 30.300 -0.395 0.000 0.866 143 R HN 0.552 nan 8.270 nan 0.000 0.446 144 Y N 1.492 121.750 120.300 -0.069 0.000 2.145 144 Y HA -0.192 4.352 4.550 -0.010 0.000 0.286 144 Y C 1.949 177.850 175.900 0.002 0.000 1.145 144 Y CA 1.673 59.747 58.100 -0.043 0.000 1.148 144 Y CB -0.019 38.417 38.460 -0.040 0.000 0.981 144 Y HN 0.048 nan 8.280 nan 0.000 0.507 145 E N 0.498 120.656 120.200 -0.071 0.000 2.110 145 E HA -0.179 4.140 4.350 -0.050 0.000 0.193 145 E C 2.342 178.949 176.600 0.011 0.000 0.988 145 E CA 1.353 57.714 56.400 -0.066 0.000 0.804 145 E CB -0.459 29.278 29.700 0.062 0.000 0.745 145 E HN 0.561 nan 8.360 nan 0.000 0.458 146 L N 0.766 121.982 121.223 -0.011 0.000 2.046 146 L HA -0.226 4.083 4.340 -0.050 0.000 0.208 146 L C 2.661 179.541 176.870 0.018 0.000 1.077 146 L CA 1.293 56.154 54.840 0.036 0.000 0.747 146 L CB -0.398 41.691 42.059 0.050 0.000 0.896 146 L HN 0.121 nan 8.230 nan 0.000 0.432 147 Q N -0.237 119.528 119.800 -0.059 0.000 2.124 147 Q HA -0.248 4.061 4.340 -0.050 0.000 0.202 147 Q C 2.230 178.149 176.000 -0.136 0.000 0.977 147 Q CA 1.356 57.108 55.803 -0.084 0.000 0.850 147 Q CB -0.107 28.573 28.738 -0.097 0.000 0.901 147 Q HN 0.381 nan 8.270 nan 0.000 0.429 148 K N 0.188 120.426 120.400 -0.270 0.000 2.026 148 K HA -0.177 4.113 4.320 -0.050 0.000 0.208 148 K C 1.704 178.163 176.600 -0.234 0.000 1.048 148 K CA 1.232 57.315 56.287 -0.340 0.000 0.929 148 K CB 0.039 32.198 32.500 -0.569 0.000 0.713 148 K HN 0.363 nan 8.250 nan 0.000 0.439 149 H N -0.507 118.512 119.070 -0.084 0.000 2.525 149 H HA 0.059 4.584 4.556 -0.052 0.000 0.275 149 H C 1.760 177.165 175.328 0.129 0.000 0.984 149 H CA 0.802 56.860 56.048 0.018 0.000 1.264 149 H CB 0.509 30.247 29.762 -0.039 0.000 1.432 149 H HN 0.189 nan 8.280 nan 0.000 0.549 150 L N -1.227 120.097 121.223 0.169 0.000 2.609 150 L HA 0.223 4.533 4.340 -0.050 0.000 0.230 150 L C 1.487 178.398 176.870 0.067 0.000 1.087 150 L CA 0.497 55.422 54.840 0.143 0.000 0.874 150 L CB 0.590 42.729 42.059 0.133 0.000 1.114 150 L HN 0.255 nan 8.230 nan 0.000 0.488 151 G N 1.983 110.796 108.800 0.023 0.000 2.160 151 G HA2 -0.280 3.650 3.960 -0.050 0.000 0.251 151 G HA3 -0.280 3.650 3.960 -0.050 0.000 0.251 151 G C 0.168 175.065 174.900 -0.006 0.000 1.008 151 G CA 0.779 45.875 45.100 -0.007 0.000 0.724 151 G HN 0.472 nan 8.290 nan 0.000 0.514 152 I N -3.937 116.634 120.570 0.001 0.000 3.074 152 I HA 0.806 4.946 4.170 -0.050 0.000 0.310 152 I C -2.683 173.415 176.117 -0.031 0.000 1.153 152 I CA -3.416 57.885 61.300 0.001 0.000 0.993 152 I CB 1.856 39.903 38.000 0.078 0.000 1.237 152 I HN -0.154 nan 8.210 nan 0.000 0.443 153 P HA 0.267 nan 4.420 nan 0.000 0.271 153 P C -0.976 176.323 177.300 -0.002 0.000 1.216 153 P CA -0.156 62.907 63.100 -0.062 0.000 0.776 153 P CB 1.036 32.682 31.700 -0.090 0.000 0.881 154 V N 3.810 123.713 119.914 -0.019 0.000 2.588 154 V HA 0.423 4.513 4.120 -0.050 0.000 0.304 154 V C -0.242 175.830 176.094 -0.037 0.000 1.042 154 V CA -0.586 61.720 62.300 0.011 0.000 0.877 154 V CB 2.345 34.180 31.823 0.021 0.000 0.996 154 V HN 0.202 nan 8.190 nan 0.000 0.425 155 V N 4.585 124.518 119.914 0.033 0.000 2.577 155 V HA 0.505 4.595 4.120 -0.050 0.000 0.303 155 V C -0.769 175.444 176.094 0.198 0.000 1.042 155 V CA -0.635 61.675 62.300 0.016 0.000 0.872 155 V CB 1.831 33.669 31.823 0.025 0.000 0.998 155 V HN 0.622 nan 8.190 nan 0.000 0.423 156 F N 3.365 123.317 119.950 0.003 0.000 2.467 156 F HA 0.569 5.067 4.527 -0.047 0.000 0.362 156 F C 0.941 176.742 175.800 0.002 0.000 1.090 156 F CA -0.602 57.402 58.000 0.005 0.000 1.202 156 F CB 1.051 40.051 39.000 0.000 0.000 1.113 156 F HN 0.614 nan 8.300 nan 0.000 0.541 157 T N -0.797 113.864 114.554 0.179 0.000 2.906 157 T HA 0.668 4.988 4.350 -0.050 0.000 0.295 157 T C -0.695 174.036 174.700 0.051 0.000 1.061 157 T CA -0.973 61.181 62.100 0.090 0.000 1.000 157 T CB 2.015 70.918 68.868 0.058 0.000 1.103 157 T HN 0.489 nan 8.240 nan 0.000 0.486 158 S N 0.264 115.983 115.700 0.032 0.000 2.672 158 S HA 0.466 4.906 4.470 -0.050 0.000 0.291 158 S C 0.709 175.312 174.600 0.005 0.000 1.145 158 S CA -0.710 57.500 58.200 0.016 0.000 1.013 158 S CB 1.425 64.633 63.200 0.014 0.000 1.017 158 S HN 0.697 nan 8.310 nan 0.000 0.487 159 S N 3.103 118.804 115.700 0.003 0.000 2.522 159 S HA -0.006 4.434 4.470 -0.050 0.000 0.227 159 S C 1.585 176.183 174.600 -0.004 0.000 0.986 159 S CA 0.491 58.688 58.200 -0.004 0.000 0.929 159 S CB 0.040 63.242 63.200 0.002 0.000 0.769 159 S HN 0.598 nan 8.310 nan 0.000 0.529 160 V N 1.730 121.645 119.914 0.001 0.000 2.374 160 V HA -0.062 4.027 4.120 -0.050 0.000 0.241 160 V C 2.718 178.812 176.094 0.001 0.000 1.034 160 V CA 1.940 64.241 62.300 0.001 0.000 1.037 160 V CB -0.823 31.002 31.823 0.004 0.000 0.682 160 V HN 0.679 nan 8.190 nan 0.000 0.463 161 T N -3.186 111.369 114.554 0.003 0.000 3.037 161 T HA 0.310 4.630 4.350 -0.050 0.000 0.252 161 T C 1.575 176.276 174.700 0.002 0.000 1.073 161 T CA 1.145 63.248 62.100 0.004 0.000 1.091 161 T CB 0.813 69.686 68.868 0.009 0.000 0.935 161 T HN 0.963 nan 8.240 nan 0.000 0.488 162 G N 1.457 110.256 108.800 -0.002 0.000 2.175 162 G HA2 -0.261 3.669 3.960 -0.050 0.000 0.244 162 G HA3 -0.261 3.669 3.960 -0.050 0.000 0.244 162 G C -0.125 174.775 174.900 0.000 0.000 0.982 162 G CA 0.167 45.262 45.100 -0.009 0.000 0.641 162 G HN 0.913 nan 8.290 nan 0.000 0.527 163 E N 0.388 120.597 120.200 0.014 0.000 2.608 163 E HA 0.336 4.656 4.350 -0.050 0.000 0.259 163 E C 1.656 178.277 176.600 0.034 0.000 0.951 163 E CA 1.208 57.626 56.400 0.031 0.000 0.945 163 E CB -0.368 29.361 29.700 0.049 0.000 0.916 163 E HN 1.648 nan 8.360 nan 0.000 0.477 164 G N 3.910 112.728 108.800 0.030 0.000 2.212 164 G HA2 -0.332 3.598 3.960 -0.050 0.000 0.266 164 G HA3 -0.332 3.598 3.960 -0.050 0.000 0.266 164 G C 0.812 175.705 174.900 -0.012 0.000 0.978 164 G CA 0.500 45.614 45.100 0.023 0.000 0.632 164 G HN 0.547 nan 8.290 nan 0.000 0.537 165 L N -0.110 121.094 121.223 -0.032 0.000 2.017 165 L HA -0.048 4.261 4.340 -0.050 0.000 0.208 165 L C 2.842 179.640 176.870 -0.121 0.000 1.073 165 L CA 1.865 56.655 54.840 -0.083 0.000 0.745 165 L CB -0.452 41.548 42.059 -0.098 0.000 0.894 165 L HN 0.183 nan 8.230 nan 0.000 0.432 166 E N 0.286 120.441 120.200 -0.075 0.000 2.106 166 E HA -0.192 4.128 4.350 -0.050 0.000 0.192 166 E C 2.032 178.583 176.600 -0.083 0.000 0.984 166 E CA 0.989 57.349 56.400 -0.066 0.000 0.806 166 E CB -0.144 29.582 29.700 0.043 0.000 0.750 166 E HN 0.555 nan 8.360 nan 0.000 0.458 167 E N 0.550 120.725 120.200 -0.041 0.000 2.110 167 E HA -0.173 4.147 4.350 -0.050 0.000 0.193 167 E C 2.078 178.641 176.600 -0.060 0.000 0.988 167 E CA 0.563 56.944 56.400 -0.032 0.000 0.804 167 E CB -0.096 29.591 29.700 -0.021 0.000 0.745 167 E HN 0.043 nan 8.360 nan 0.000 0.458 168 L N 1.612 122.791 121.223 -0.074 0.000 2.056 168 L HA -0.137 4.172 4.340 -0.050 0.000 0.207 168 L C 1.802 178.604 176.870 -0.113 0.000 1.078 168 L CA 1.786 56.588 54.840 -0.063 0.000 0.749 168 L CB -0.132 41.901 42.059 -0.043 0.000 0.901 168 L HN -0.119 nan 8.230 nan 0.000 0.433 169 K N -0.516 119.733 120.400 -0.252 0.000 2.057 169 K HA -0.241 4.049 4.320 -0.050 0.000 0.207 169 K C 2.038 178.347 176.600 -0.485 0.000 1.049 169 K CA 1.585 57.604 56.287 -0.448 0.000 0.931 169 K CB -0.150 31.794 32.500 -0.926 0.000 0.714 169 K HN 0.302 nan 8.250 nan 0.000 0.440 170 E N 1.398 121.392 120.200 -0.345 0.000 2.051 170 E HA -0.182 4.138 4.350 -0.050 0.000 0.192 170 E C 1.762 178.368 176.600 0.010 0.000 0.991 170 E CA 1.495 57.895 56.400 0.001 0.000 0.799 170 E CB 0.143 29.901 29.700 0.096 0.000 0.748 170 E HN -0.024 nan 8.360 nan 0.000 0.449 171 K N 0.232 120.623 120.400 -0.016 0.000 2.097 171 K HA -0.072 4.218 4.320 -0.050 0.000 0.206 171 K C 2.241 178.873 176.600 0.054 0.000 1.049 171 K CA 1.074 57.370 56.287 0.014 0.000 0.933 171 K CB -0.441 32.066 32.500 0.012 0.000 0.717 171 K HN 0.316 nan 8.250 nan 0.000 0.442 172 I N 1.038 121.623 120.570 0.026 0.000 2.127 172 I HA -0.294 3.846 4.170 -0.050 0.000 0.241 172 I C 2.312 178.412 176.117 -0.028 0.000 1.075 172 I CA 1.538 62.857 61.300 0.031 0.000 1.334 172 I CB -0.540 37.483 38.000 0.038 0.000 1.040 172 I HN -0.061 nan 8.210 nan 0.000 0.405 173 V N -1.521 118.339 119.914 -0.090 0.000 2.427 173 V HA -0.217 3.872 4.120 -0.050 0.000 0.248 173 V C 2.278 178.257 176.094 -0.193 0.000 1.051 173 V CA 1.843 63.969 62.300 -0.290 0.000 1.048 173 V CB -0.892 30.693 31.823 -0.397 0.000 0.666 173 V HN 0.518 nan 8.190 nan 0.000 0.456 174 E N -0.581 119.593 120.200 -0.043 0.000 2.051 174 E HA -0.261 4.059 4.350 -0.050 0.000 0.192 174 E C 2.179 178.824 176.600 0.074 0.000 0.991 174 E CA 1.693 58.097 56.400 0.006 0.000 0.799 174 E CB -0.319 29.390 29.700 0.016 0.000 0.748 174 E HN 0.687 nan 8.360 nan 0.000 0.449 175 Y N 0.699 120.965 120.300 -0.058 0.000 2.263 175 Y HA 0.036 4.558 4.550 -0.047 0.000 0.292 175 Y C 2.113 177.985 175.900 -0.046 0.000 1.130 175 Y CA 0.927 59.003 58.100 -0.040 0.000 1.179 175 Y CB -0.774 37.669 38.460 -0.028 0.000 0.998 175 Y HN 0.139 nan 8.280 nan 0.000 0.532 176 A N -0.099 122.750 122.820 0.047 0.000 2.019 176 A HA -0.204 4.086 4.320 -0.050 0.000 0.219 176 A C 2.217 179.792 177.584 -0.015 0.000 1.164 176 A CA 2.197 54.201 52.037 -0.056 0.000 0.644 176 A CB -1.112 17.827 19.000 -0.102 0.000 0.805 176 A HN 0.551 nan 8.150 nan 0.000 0.449 177 Q N -1.099 118.707 119.800 0.010 0.000 2.389 177 Q HA 0.293 4.603 4.340 -0.050 0.000 0.204 177 Q C 1.322 177.353 176.000 0.051 0.000 0.944 177 Q CA 1.507 57.325 55.803 0.024 0.000 0.908 177 Q CB -1.234 27.515 28.738 0.017 0.000 1.002 177 Q HN 0.914 nan 8.270 nan 0.000 0.493 178 K N 0.518 120.976 120.400 0.096 0.000 2.258 178 K HA 0.558 4.848 4.320 -0.050 0.000 0.264 178 K C 0.425 177.070 176.600 0.076 0.000 1.007 178 K CA 0.136 56.488 56.287 0.108 0.000 0.941 178 K CB -1.084 31.534 32.500 0.196 0.000 0.966 178 K HN 1.012 nan 8.250 nan 0.000 0.480 185 M N 3.730 123.322 119.600 -0.014 0.000 2.238 185 M HA 0.463 4.913 4.480 -0.050 0.000 0.350 185 M C 0.672 176.940 176.300 -0.053 0.000 1.321 185 M CA -0.284 54.999 55.300 -0.029 0.000 1.097 185 M CB 0.155 32.737 32.600 -0.031 0.000 1.713 185 M HN 0.749 nan 8.290 nan 0.000 0.455 186 I N 2.650 123.189 120.570 -0.051 0.000 2.823 186 I HA 0.268 4.408 4.170 -0.050 0.000 0.290 186 I C -0.776 175.239 176.117 -0.169 0.000 1.091 186 I CA -0.984 60.272 61.300 -0.072 0.000 1.365 186 I CB 0.652 38.636 38.000 -0.027 0.000 1.427 186 I HN 0.629 nan 8.210 nan 0.000 0.583 187 L N 4.506 125.570 121.223 -0.265 0.000 2.283 187 L HA 0.323 4.633 4.340 -0.050 0.000 0.287 187 L C -0.158 176.364 176.870 -0.579 0.000 1.073 187 L CA 0.298 54.852 54.840 -0.476 0.000 0.822 187 L CB 0.219 41.910 42.059 -0.614 0.000 1.186 187 L HN 0.633 nan 8.230 nan 0.000 0.436 188 D N 3.856 124.039 120.400 -0.360 0.000 2.343 188 D HA -0.041 4.569 4.640 -0.050 0.000 0.255 188 D C -0.201 175.938 176.300 -0.269 0.000 1.187 188 D CA 0.137 54.002 54.000 -0.225 0.000 0.875 188 D CB 0.612 41.362 40.800 -0.083 0.000 1.136 188 D HN 0.554 nan 8.370 nan 0.000 0.469 189 Y N 2.050 122.363 120.300 0.022 0.000 2.493 189 Y HA 0.283 4.803 4.550 -0.049 0.000 0.275 189 Y C 1.425 177.352 175.900 0.044 0.000 1.183 189 Y CA 0.434 58.554 58.100 0.034 0.000 1.258 189 Y CB 0.279 38.757 38.460 0.030 0.000 1.108 189 Y HN 0.651 nan 8.280 nan 0.000 0.521 190 G N 0.243 109.125 108.800 0.136 0.000 2.662 190 G HA2 -0.203 3.727 3.960 -0.050 0.000 0.686 190 G HA3 -0.203 3.727 3.960 -0.050 0.000 0.686 190 G C 0.534 175.495 174.900 0.102 0.000 1.271 190 G CA -0.308 44.855 45.100 0.106 0.000 0.816 190 G HN 0.269 nan 8.290 nan 0.000 0.608 191 E N 0.352 120.598 120.200 0.077 0.000 2.070 191 E HA -0.257 4.063 4.350 -0.050 0.000 0.197 191 E C 2.317 178.966 176.600 0.080 0.000 1.004 191 E CA 1.649 58.089 56.400 0.068 0.000 0.805 191 E CB -0.088 29.643 29.700 0.053 0.000 0.744 191 E HN 0.438 nan 8.360 nan 0.000 0.451 192 K N 1.516 121.971 120.400 0.092 0.000 1.985 192 K HA -0.132 4.158 4.320 -0.050 0.000 0.210 192 K C 2.079 178.762 176.600 0.139 0.000 1.047 192 K CA 1.380 57.734 56.287 0.112 0.000 0.932 192 K CB -0.647 31.922 32.500 0.115 0.000 0.716 192 K HN 0.001 nan 8.250 nan 0.000 0.439 193 V N 1.709 121.718 119.914 0.158 0.000 2.343 193 V HA -0.183 3.906 4.120 -0.050 0.000 0.247 193 V C 2.295 178.435 176.094 0.077 0.000 1.051 193 V CA 1.979 64.354 62.300 0.124 0.000 1.036 193 V CB -0.532 31.373 31.823 0.135 0.000 0.654 193 V HN 0.369 nan 8.190 nan 0.000 0.451 194 E N 0.032 120.299 120.200 0.112 0.000 2.110 194 E HA -0.197 4.123 4.350 -0.050 0.000 0.193 194 E C 2.487 179.124 176.600 0.062 0.000 0.988 194 E CA 1.630 58.086 56.400 0.094 0.000 0.804 194 E CB -0.540 29.215 29.700 0.092 0.000 0.745 194 E HN 0.572 nan 8.360 nan 0.000 0.458 195 S N 0.538 116.275 115.700 0.062 0.000 2.368 195 S HA -0.151 4.289 4.470 -0.050 0.000 0.225 195 S C 1.724 176.350 174.600 0.043 0.000 1.030 195 S CA 0.991 59.222 58.200 0.052 0.000 0.999 195 S CB 0.075 63.309 63.200 0.056 0.000 0.844 195 S HN 0.120 nan 8.310 nan 0.000 0.459 196 E N 1.074 121.296 120.200 0.036 0.000 2.072 196 E HA -0.033 4.287 4.350 -0.050 0.000 0.191 196 E C 2.114 178.710 176.600 -0.006 0.000 0.985 196 E CA 0.952 57.357 56.400 0.008 0.000 0.801 196 E CB -0.501 29.169 29.700 -0.051 0.000 0.750 196 E HN 0.612 nan 8.360 nan 0.000 0.452 197 I N 0.962 121.525 120.570 -0.012 0.000 2.208 197 I HA -0.290 3.850 4.170 -0.050 0.000 0.245 197 I C 2.347 178.482 176.117 0.029 0.000 1.097 197 I CA 1.152 62.457 61.300 0.008 0.000 1.363 197 I CB -0.162 37.852 38.000 0.023 0.000 1.051 197 I HN -0.012 nan 8.210 nan 0.000 0.413 198 K N 1.179 121.599 120.400 0.033 0.000 2.057 198 K HA -0.155 4.135 4.320 -0.050 0.000 0.207 198 K C 1.984 178.604 176.600 0.035 0.000 1.049 198 K CA 1.459 57.766 56.287 0.034 0.000 0.931 198 K CB -0.101 32.419 32.500 0.034 0.000 0.714 198 K HN 0.140 nan 8.250 nan 0.000 0.440 199 K N -0.482 119.939 120.400 0.035 0.000 2.057 199 K HA -0.072 4.217 4.320 -0.050 0.000 0.207 199 K C 1.881 178.509 176.600 0.047 0.000 1.049 199 K CA 1.214 57.525 56.287 0.040 0.000 0.931 199 K CB -0.108 32.412 32.500 0.034 0.000 0.714 199 K HN -0.095 nan 8.250 nan 0.000 0.440 200 V N 1.577 121.510 119.914 0.032 0.000 2.295 200 V HA -0.246 3.844 4.120 -0.050 0.000 0.246 200 V C 1.946 178.064 176.094 0.041 0.000 1.049 200 V CA 1.788 64.098 62.300 0.017 0.000 1.024 200 V CB -0.396 31.433 31.823 0.011 0.000 0.648 200 V HN 0.326 nan 8.190 nan 0.000 0.447 201 E N 0.313 120.531 120.200 0.031 0.000 2.085 201 E HA -0.247 4.073 4.350 -0.050 0.000 0.194 201 E C 2.068 178.672 176.600 0.006 0.000 0.994 201 E CA 1.710 58.117 56.400 0.012 0.000 0.801 201 E CB -0.294 29.418 29.700 0.020 0.000 0.743 201 E HN 0.707 nan 8.360 nan 0.000 0.453 202 N N -0.110 118.608 118.700 0.031 0.000 2.104 202 N HA -0.181 4.528 4.740 -0.050 0.000 0.190 202 N C 1.710 177.236 175.510 0.026 0.000 1.024 202 N CA 0.951 54.016 53.050 0.026 0.000 0.853 202 N CB -0.193 38.319 38.487 0.042 0.000 1.008 202 N HN 0.084 nan 8.380 nan 0.000 0.424 203 F N 1.346 121.248 119.950 -0.079 0.000 2.234 203 F HA 0.034 4.530 4.527 -0.050 0.000 0.299 203 F C 1.557 177.276 175.800 -0.135 0.000 1.087 203 F CA 0.901 58.841 58.000 -0.099 0.000 1.340 203 F CB 0.076 39.009 39.000 -0.111 0.000 1.031 203 F HN -0.029 nan 8.300 nan 0.000 0.500 204 L N -0.220 120.933 121.223 -0.117 0.000 2.554 204 L HA 0.028 4.337 4.340 -0.050 0.000 0.226 204 L C 2.342 179.068 176.870 -0.241 0.000 1.137 204 L CA 0.252 54.942 54.840 -0.249 0.000 0.863 204 L CB -0.532 41.380 42.059 -0.245 0.000 0.985 204 L HN 0.063 nan 8.230 nan 0.000 0.451 205 R N 1.085 121.472 120.500 -0.188 0.000 2.105 205 R HA -0.192 4.118 4.340 -0.050 0.000 0.239 205 R C 1.282 177.490 176.300 -0.154 0.000 1.135 205 R CA 1.903 57.920 56.100 -0.138 0.000 0.967 205 R CB -0.002 30.239 30.300 -0.099 0.000 0.861 205 R HN 0.458 nan 8.270 nan 0.000 0.442 206 D N -1.006 119.269 120.400 -0.208 0.000 2.368 206 D HA -0.025 4.585 4.640 -0.050 0.000 0.218 206 D C 0.304 176.485 176.300 -0.199 0.000 1.112 206 D CA 0.082 53.971 54.000 -0.184 0.000 0.834 206 D CB 0.333 41.023 40.800 -0.182 0.000 0.953 206 D HN -0.017 nan 8.370 nan 0.000 0.505 207 K N 0.912 121.175 120.400 -0.228 0.000 2.387 207 K HA 0.062 4.352 4.320 -0.050 0.000 0.198 207 K C 0.194 176.705 176.600 -0.149 0.000 1.022 207 K CA -0.199 55.959 56.287 -0.216 0.000 1.128 207 K CB 0.317 32.647 32.500 -0.283 0.000 0.853 207 K HN -0.044 nan 8.250 nan 0.000 0.523 208 K N 0.436 120.764 120.400 -0.120 0.000 3.129 208 K HA -0.168 4.122 4.320 -0.050 0.000 0.273 208 K C -0.001 176.560 176.600 -0.066 0.000 1.123 208 K CA 0.420 56.658 56.287 -0.081 0.000 0.800 208 K CB -2.682 29.777 32.500 -0.068 0.000 1.238 208 K HN 0.275 nan 8.250 nan 0.000 0.492 209 L N 0.862 122.037 121.223 -0.079 0.000 2.485 209 L HA 0.059 4.369 4.340 -0.050 0.000 0.275 209 L C 1.606 178.477 176.870 0.000 0.000 1.207 209 L CA 0.177 54.995 54.840 -0.038 0.000 0.855 209 L CB 0.241 42.267 42.059 -0.056 0.000 1.114 209 L HN 0.021 nan 8.230 nan 0.000 0.485 210 R N 2.679 123.200 120.500 0.034 0.000 2.546 210 R HA 0.404 4.714 4.340 -0.050 0.000 0.320 210 R C -0.418 175.918 176.300 0.061 0.000 1.021 210 R CA -0.085 56.032 56.100 0.028 0.000 1.088 210 R CB 0.383 30.690 30.300 0.011 0.000 1.278 210 R HN 0.428 nan 8.270 nan 0.000 0.557 211 I N 0.797 121.441 120.570 0.124 0.000 2.646 211 I HA 0.186 4.326 4.170 -0.050 0.000 0.299 211 I C 0.573 176.792 176.117 0.170 0.000 1.036 211 I CA -1.196 60.216 61.300 0.187 0.000 1.074 211 I CB 1.557 39.808 38.000 0.418 0.000 1.258 211 I HN -0.018 nan 8.210 nan 0.000 0.430 212 N N 6.555 125.335 118.700 0.133 0.000 2.359 212 N HA -0.019 4.691 4.740 -0.050 0.000 0.261 212 N C -1.856 173.774 175.510 0.201 0.000 1.267 212 N CA -0.645 52.482 53.050 0.129 0.000 0.864 212 N CB 1.440 39.988 38.487 0.102 0.000 1.063 212 N HN 0.278 nan 8.380 nan 0.000 0.474 213 P HA -0.115 nan 4.420 nan 0.000 0.217 213 P C 1.276 178.666 177.300 0.150 0.000 1.150 213 P CA 1.094 64.262 63.100 0.114 0.000 0.832 213 P CB 0.119 31.838 31.700 0.032 0.000 0.787 214 R N -1.303 119.273 120.500 0.127 0.000 2.081 214 R HA -0.197 4.113 4.340 -0.050 0.000 0.235 214 R C 2.348 178.714 176.300 0.110 0.000 1.131 214 R CA 1.332 57.499 56.100 0.111 0.000 0.960 214 R CB -0.985 29.377 30.300 0.104 0.000 0.856 214 R HN 0.113 nan 8.270 nan 0.000 0.436 215 Y N 0.191 120.504 120.300 0.022 0.000 2.145 215 Y HA -0.260 4.259 4.550 -0.050 0.000 0.286 215 Y C 1.889 177.689 175.900 -0.167 0.000 1.145 215 Y CA 1.937 59.995 58.100 -0.071 0.000 1.148 215 Y CB -0.519 37.897 38.460 -0.073 0.000 0.981 215 Y HN 0.100 nan 8.280 nan 0.000 0.507 216 F N 0.446 120.351 119.950 -0.074 0.000 2.095 216 F HA -0.238 4.258 4.527 -0.051 0.000 0.298 216 F C 2.402 178.141 175.800 -0.100 0.000 1.104 216 F CA 1.740 59.682 58.000 -0.098 0.000 1.232 216 F CB -1.023 38.092 39.000 0.192 0.000 0.987 216 F HN 0.114 nan 8.300 nan 0.000 0.475 217 A N 0.451 123.436 122.820 0.275 0.000 1.883 217 A HA -0.184 4.106 4.320 -0.050 0.000 0.217 217 A C 2.315 179.911 177.584 0.020 0.000 1.186 217 A CA 1.980 54.137 52.037 0.200 0.000 0.624 217 A CB -1.282 17.780 19.000 0.104 0.000 0.822 217 A HN 0.479 nan 8.150 nan 0.000 0.444 218 L N -0.707 120.420 121.223 -0.160 0.000 2.042 218 L HA -0.230 4.080 4.340 -0.050 0.000 0.210 218 L C 2.567 179.231 176.870 -0.343 0.000 1.076 218 L CA 1.547 56.209 54.840 -0.297 0.000 0.749 218 L CB -0.429 41.417 42.059 -0.354 0.000 0.893 218 L HN 0.234 nan 8.230 nan 0.000 0.432 219 K N -0.572 119.527 120.400 -0.502 0.000 2.057 219 K HA -0.188 4.102 4.320 -0.050 0.000 0.206 219 K C 1.999 178.498 176.600 -0.169 0.000 1.050 219 K CA 1.456 57.455 56.287 -0.480 0.000 0.935 219 K CB -0.773 31.147 32.500 -0.967 0.000 0.715 219 K HN 0.339 nan 8.250 nan 0.000 0.439 220 Y N 1.841 122.036 120.300 -0.175 0.000 2.145 220 Y HA -0.168 4.351 4.550 -0.051 0.000 0.286 220 Y C 1.992 177.926 175.900 0.055 0.000 1.145 220 Y CA 1.439 59.573 58.100 0.056 0.000 1.148 220 Y CB -0.418 38.150 38.460 0.179 0.000 0.981 220 Y HN -0.105 nan 8.280 nan 0.000 0.507 221 L N -0.296 120.766 121.223 -0.268 0.000 2.131 221 L HA -0.213 4.097 4.340 -0.050 0.000 0.210 221 L C 2.241 178.945 176.870 -0.276 0.000 1.092 221 L CA 1.555 56.111 54.840 -0.474 0.000 0.759 221 L CB -0.582 41.116 42.059 -0.601 0.000 0.903 221 L HN 0.176 nan 8.230 nan 0.000 0.435 222 S N -0.349 115.222 115.700 -0.215 0.000 2.603 222 S HA 0.112 4.552 4.470 -0.050 0.000 0.220 222 S C 1.406 175.901 174.600 -0.175 0.000 0.967 222 S CA 0.649 58.760 58.200 -0.149 0.000 0.920 222 S CB 0.126 63.234 63.200 -0.154 0.000 0.773 222 S HN 0.650 nan 8.310 nan 0.000 0.529 223 G N 2.769 111.417 108.800 -0.253 0.000 2.176 223 G HA2 -0.260 3.670 3.960 -0.050 0.000 0.252 223 G HA3 -0.260 3.670 3.960 -0.050 0.000 0.252 223 G C -0.236 174.613 174.900 -0.085 0.000 1.024 223 G CA 0.151 45.055 45.100 -0.327 0.000 0.755 223 G HN 0.569 nan 8.290 nan 0.000 0.507 224 D N 0.239 120.638 120.400 -0.002 0.000 2.493 224 D HA 0.112 4.722 4.640 -0.050 0.000 0.240 224 D C -0.121 176.263 176.300 0.140 0.000 1.142 224 D CA -0.830 53.211 54.000 0.069 0.000 0.872 224 D CB 0.985 41.829 40.800 0.074 0.000 1.173 224 D HN 0.133 nan 8.370 nan 0.000 0.467 225 P HA -0.182 nan 4.420 nan 0.000 0.216 225 P C 1.074 178.431 177.300 0.095 0.000 1.157 225 P CA 1.270 64.460 63.100 0.150 0.000 0.880 225 P CB 0.242 32.060 31.700 0.197 0.000 0.791 226 E N -1.612 118.586 120.200 -0.003 0.000 2.021 226 E HA -0.103 4.217 4.350 -0.050 0.000 0.189 226 E C 1.830 178.281 176.600 -0.247 0.000 0.980 226 E CA 0.786 57.046 56.400 -0.233 0.000 0.803 226 E CB -0.433 28.890 29.700 -0.629 0.000 0.766 226 E HN 0.106 nan 8.360 nan 0.000 0.449 227 F N -0.275 119.541 119.950 -0.223 0.000 2.259 227 F HA -0.122 4.375 4.527 -0.050 0.000 0.298 227 F C 2.275 178.012 175.800 -0.105 0.000 1.088 227 F CA 1.029 58.802 58.000 -0.379 0.000 1.358 227 F CB -0.375 38.266 39.000 -0.599 0.000 1.040 227 F HN 0.203 nan 8.300 nan 0.000 0.505 228 Y N 1.260 121.620 120.300 0.099 0.000 2.114 228 Y HA -0.272 4.248 4.550 -0.050 0.000 0.284 228 Y C 2.718 178.726 175.900 0.179 0.000 1.143 228 Y CA 1.515 59.711 58.100 0.160 0.000 1.135 228 Y CB -0.914 37.550 38.460 0.006 0.000 0.980 228 Y HN 0.067 nan 8.280 nan 0.000 0.499 229 S N -0.359 115.301 115.700 -0.066 0.000 2.368 229 S HA -0.258 4.182 4.470 -0.050 0.000 0.225 229 S C 2.032 176.579 174.600 -0.087 0.000 1.030 229 S CA 1.408 59.519 58.200 -0.148 0.000 0.999 229 S CB -0.789 62.392 63.200 -0.031 0.000 0.844 229 S HN 0.704 nan 8.310 nan 0.000 0.459 230 E N 1.666 121.844 120.200 -0.038 0.000 2.150 230 E HA -0.053 4.267 4.350 -0.050 0.000 0.193 230 E C 2.148 178.852 176.600 0.173 0.000 0.985 230 E CA 0.950 57.368 56.400 0.031 0.000 0.814 230 E CB -0.750 28.938 29.700 -0.021 0.000 0.752 230 E HN 0.657 nan 8.360 nan 0.000 0.466 231 G N 0.647 109.607 108.800 0.266 0.000 2.421 231 G HA2 -0.224 3.706 3.960 -0.050 0.000 0.216 231 G HA3 -0.224 3.706 3.960 -0.050 0.000 0.216 231 G C 1.645 176.568 174.900 0.037 0.000 1.171 231 G CA 0.898 46.166 45.100 0.279 0.000 0.775 231 G HN 0.221 nan 8.290 nan 0.000 0.543 232 V N 0.802 120.698 119.914 -0.031 0.000 2.407 232 V HA -0.158 3.932 4.120 -0.050 0.000 0.248 232 V C 2.758 178.828 176.094 -0.039 0.000 1.055 232 V CA 2.099 64.348 62.300 -0.085 0.000 1.049 232 V CB -0.404 31.284 31.823 -0.227 0.000 0.662 232 V HN 0.355 nan 8.190 nan 0.000 0.455 233 K N -0.127 120.258 120.400 -0.024 0.000 2.152 233 K HA -0.103 4.187 4.320 -0.050 0.000 0.206 233 K C 1.941 178.560 176.600 0.032 0.000 1.048 233 K CA 1.237 57.525 56.287 0.001 0.000 0.933 233 K CB -0.261 32.238 32.500 -0.002 0.000 0.721 233 K HN 0.382 nan 8.250 nan 0.000 0.447 234 L N -0.611 120.650 121.223 0.062 0.000 2.478 234 L HA -0.012 4.298 4.340 -0.050 0.000 0.223 234 L C 1.257 178.265 176.870 0.230 0.000 1.140 234 L CA 0.694 55.594 54.840 0.100 0.000 0.842 234 L CB 0.069 42.177 42.059 0.081 0.000 0.953 234 L HN 0.520 nan 8.230 nan 0.000 0.452 235 G N -0.700 108.194 108.800 0.158 0.000 2.205 235 G HA2 -0.184 3.746 3.960 -0.050 0.000 0.180 235 G HA3 -0.184 3.746 3.960 -0.050 0.000 0.180 235 G C 0.140 174.881 174.900 -0.265 0.000 1.004 235 G CA -0.609 44.580 45.100 0.149 0.000 0.670 235 G HN 0.098 nan 8.290 nan 0.000 0.496 236 L N 1.649 122.652 121.223 -0.367 0.000 2.452 236 L HA 0.387 4.697 4.340 -0.050 0.000 0.267 236 L C -1.530 175.219 176.870 -0.200 0.000 1.188 236 L CA -1.749 52.755 54.840 -0.561 0.000 0.821 236 L CB 0.459 42.149 42.059 -0.615 0.000 1.102 236 L HN -0.065 nan 8.230 nan 0.000 0.470 237 P HA 0.065 nan 4.420 nan 0.000 0.269 237 P C -0.769 176.635 177.300 0.172 0.000 1.209 237 P CA -0.269 62.849 63.100 0.031 0.000 0.776 237 P CB 0.446 32.173 31.700 0.044 0.000 0.876 238 E N 0.917 121.195 120.200 0.131 0.000 2.404 238 E HA 0.189 4.509 4.350 -0.050 0.000 0.261 238 E C -0.392 176.348 176.600 0.234 0.000 1.074 238 E CA -0.078 56.451 56.400 0.215 0.000 0.917 238 E CB 0.269 30.060 29.700 0.152 0.000 0.965 238 E HN 0.333 nan 8.360 nan 0.000 0.433 239 L N 1.605 123.001 121.223 0.288 0.000 2.362 239 L HA 0.280 4.590 4.340 -0.050 0.000 0.271 239 L C 0.261 177.129 176.870 -0.003 0.000 1.002 239 L CA -0.889 54.002 54.840 0.085 0.000 0.818 239 L CB 1.890 43.919 42.059 -0.049 0.000 1.298 239 L HN 0.555 nan 8.230 nan 0.000 0.420 240 S N 0.033 115.721 115.700 -0.019 0.000 2.584 240 S HA 0.021 4.461 4.470 -0.050 0.000 0.270 240 S C 0.888 175.426 174.600 -0.103 0.000 1.346 240 S CA -0.172 58.001 58.200 -0.045 0.000 1.018 240 S CB 1.179 64.356 63.200 -0.039 0.000 0.899 240 S HN 0.820 nan 8.310 nan 0.000 0.542 241 E N 0.730 120.873 120.200 -0.094 0.000 2.110 241 E HA -0.194 4.126 4.350 -0.050 0.000 0.193 241 E C 1.503 178.031 176.600 -0.120 0.000 0.988 241 E CA 1.468 57.798 56.400 -0.117 0.000 0.804 241 E CB -0.146 29.506 29.700 -0.081 0.000 0.745 241 E HN 0.815 nan 8.360 nan 0.000 0.458 242 E N 0.733 120.870 120.200 -0.104 0.000 2.077 242 E HA -0.175 4.145 4.350 -0.050 0.000 0.193 242 E C 1.864 178.365 176.600 -0.165 0.000 0.989 242 E CA 1.308 57.638 56.400 -0.116 0.000 0.800 242 E CB -0.040 29.602 29.700 -0.097 0.000 0.746 242 E HN 0.343 nan 8.360 nan 0.000 0.452 243 E N 0.274 120.371 120.200 -0.172 0.000 2.051 243 E HA -0.168 4.152 4.350 -0.050 0.000 0.192 243 E C 2.192 178.659 176.600 -0.222 0.000 0.991 243 E CA 0.963 57.211 56.400 -0.255 0.000 0.799 243 E CB -0.083 29.546 29.700 -0.118 0.000 0.748 243 E HN 0.132 nan 8.360 nan 0.000 0.449 244 R N 0.324 120.737 120.500 -0.146 0.000 2.081 244 R HA -0.114 4.196 4.340 -0.050 0.000 0.235 244 R C 2.413 178.643 176.300 -0.118 0.000 1.131 244 R CA 1.121 57.137 56.100 -0.140 0.000 0.960 244 R CB -0.303 29.817 30.300 -0.300 0.000 0.856 244 R HN 0.193 nan 8.270 nan 0.000 0.436 245 I N -0.096 120.393 120.570 -0.135 0.000 2.286 245 I HA -0.185 3.955 4.170 -0.050 0.000 0.248 245 I C 2.481 178.529 176.117 -0.114 0.000 1.115 245 I CA 1.444 62.678 61.300 -0.110 0.000 1.392 245 I CB -0.444 37.495 38.000 -0.101 0.000 1.065 245 I HN 0.322 nan 8.210 nan 0.000 0.418 246 G N -0.238 108.456 108.800 -0.177 0.000 2.402 246 G HA2 -0.251 3.679 3.960 -0.050 0.000 0.216 246 G HA3 -0.251 3.679 3.960 -0.050 0.000 0.216 246 G C 1.424 176.210 174.900 -0.191 0.000 1.162 246 G CA 0.566 45.534 45.100 -0.221 0.000 0.777 246 G HN 0.242 nan 8.290 nan 0.000 0.539 247 Y N 0.326 120.561 120.300 -0.109 0.000 2.200 247 Y HA 0.030 4.550 4.550 -0.050 0.000 0.290 247 Y C 2.906 178.723 175.900 -0.139 0.000 1.137 247 Y CA 1.139 59.163 58.100 -0.126 0.000 1.163 247 Y CB -0.460 37.906 38.460 -0.156 0.000 0.988 247 Y HN 0.069 nan 8.280 nan 0.000 0.518 248 R N 0.059 120.570 120.500 0.019 0.000 2.105 248 R HA -0.171 4.139 4.340 -0.050 0.000 0.239 248 R C 2.092 178.376 176.300 -0.026 0.000 1.135 248 R CA 1.377 57.456 56.100 -0.036 0.000 0.967 248 R CB -0.508 29.759 30.300 -0.055 0.000 0.861 248 R HN 0.344 nan 8.270 nan 0.000 0.442 249 L N 0.476 121.684 121.223 -0.025 0.000 2.109 249 L HA -0.129 4.181 4.340 -0.050 0.000 0.207 249 L C 2.135 179.016 176.870 0.017 0.000 1.086 249 L CA 0.574 55.407 54.840 -0.012 0.000 0.760 249 L CB -0.209 41.833 42.059 -0.028 0.000 0.910 249 L HN 0.295 nan 8.230 nan 0.000 0.437 250 L N -2.109 119.127 121.223 0.022 0.000 2.240 250 L HA -0.037 4.273 4.340 -0.050 0.000 0.211 250 L C 2.097 179.034 176.870 0.111 0.000 1.106 250 L CA 1.508 56.388 54.840 0.066 0.000 0.793 250 L CB -0.653 41.447 42.059 0.069 0.000 0.927 250 L HN 0.053 nan 8.230 nan 0.000 0.446 251 I N 0.808 121.392 120.570 0.023 0.000 2.252 251 I HA -0.209 3.931 4.170 -0.050 0.000 0.245 251 I C 2.799 179.007 176.117 0.152 0.000 1.102 251 I CA 1.218 62.499 61.300 -0.032 0.000 1.385 251 I CB -0.613 37.212 38.000 -0.292 0.000 1.064 251 I HN 0.411 nan 8.210 nan 0.000 0.414 252 A N 0.409 123.284 122.820 0.092 0.000 1.933 252 A HA -0.235 4.055 4.320 -0.050 0.000 0.218 252 A C 2.228 179.914 177.584 0.169 0.000 1.175 252 A CA 1.694 53.806 52.037 0.127 0.000 0.628 252 A CB -0.394 18.640 19.000 0.056 0.000 0.814 252 A HN 0.178 nan 8.150 nan 0.000 0.444 253 K N -0.436 120.045 120.400 0.136 0.000 2.057 253 K HA -0.121 4.169 4.320 -0.050 0.000 0.207 253 K C 2.194 178.892 176.600 0.162 0.000 1.049 253 K CA 1.690 58.056 56.287 0.131 0.000 0.931 253 K CB -0.235 32.323 32.500 0.096 0.000 0.714 253 K HN 0.374 nan 8.250 nan 0.000 0.440 254 R N 1.046 121.669 120.500 0.206 0.000 2.075 254 R HA 0.023 4.333 4.340 -0.050 0.000 0.232 254 R C 1.692 178.096 176.300 0.174 0.000 1.126 254 R CA 1.682 57.894 56.100 0.186 0.000 0.963 254 R CB -0.098 30.341 30.300 0.231 0.000 0.858 254 R HN 0.064 nan 8.270 nan 0.000 0.435 255 K N -0.608 119.934 120.400 0.238 0.000 2.097 255 K HA -0.148 4.142 4.320 -0.050 0.000 0.206 255 K C 2.486 179.172 176.600 0.143 0.000 1.049 255 K CA 1.818 58.226 56.287 0.201 0.000 0.933 255 K CB -0.137 32.532 32.500 0.281 0.000 0.717 255 K HN 0.266 nan 8.250 nan 0.000 0.442 256 R N 1.829 122.490 120.500 0.268 0.000 2.073 256 R HA -0.157 4.153 4.340 -0.050 0.000 0.234 256 R C 1.903 178.255 176.300 0.088 0.000 1.134 256 R CA 1.898 58.153 56.100 0.259 0.000 0.952 256 R CB -1.229 29.255 30.300 0.306 0.000 0.850 256 R HN 0.398 nan 8.270 nan 0.000 0.433 257 E N -0.982 119.277 120.200 0.098 0.000 2.097 257 E HA -0.225 4.095 4.350 -0.050 0.000 0.196 257 E C 1.967 178.580 176.600 0.021 0.000 1.000 257 E CA 1.618 58.051 56.400 0.056 0.000 0.804 257 E CB -0.290 29.453 29.700 0.072 0.000 0.740 257 E HN 0.722 nan 8.360 nan 0.000 0.454 258 Y N 0.866 121.130 120.300 -0.060 0.000 2.163 258 Y HA -0.221 4.299 4.550 -0.050 0.000 0.288 258 Y C 2.236 178.059 175.900 -0.128 0.000 1.136 258 Y CA 1.092 59.145 58.100 -0.079 0.000 1.147 258 Y CB -0.116 38.298 38.460 -0.077 0.000 0.987 258 Y HN -0.169 nan 8.280 nan 0.000 0.509 259 V N 0.349 120.205 119.914 -0.096 0.000 2.343 259 V HA -0.308 3.782 4.120 -0.050 0.000 0.247 259 V C 2.056 178.023 176.094 -0.212 0.000 1.051 259 V CA 2.334 64.486 62.300 -0.247 0.000 1.036 259 V CB -0.574 30.857 31.823 -0.654 0.000 0.654 259 V HN 0.416 nan 8.190 nan 0.000 0.451 260 E N 0.039 120.144 120.200 -0.157 0.000 2.153 260 E HA -0.249 4.071 4.350 -0.050 0.000 0.194 260 E C 2.069 178.583 176.600 -0.144 0.000 0.988 260 E CA 1.387 57.720 56.400 -0.112 0.000 0.811 260 E CB -0.218 29.453 29.700 -0.049 0.000 0.746 260 E HN 0.612 nan 8.360 nan 0.000 0.466 261 N N 0.230 118.809 118.700 -0.203 0.000 2.142 261 N HA -0.131 4.578 4.740 -0.050 0.000 0.186 261 N C 1.673 176.972 175.510 -0.353 0.000 1.023 261 N CA 0.841 53.735 53.050 -0.259 0.000 0.852 261 N CB 0.077 38.375 38.487 -0.315 0.000 0.998 261 N HN -0.077 nan 8.380 nan 0.000 0.424 262 V N -0.201 119.468 119.914 -0.409 0.000 2.343 262 V HA -0.179 3.911 4.120 -0.050 0.000 0.247 262 V C 2.234 178.259 176.094 -0.115 0.000 1.051 262 V CA 1.308 63.384 62.300 -0.373 0.000 1.036 262 V CB -0.493 31.208 31.823 -0.204 0.000 0.654 262 V HN 0.184 nan 8.190 nan 0.000 0.451 263 V N -0.039 119.830 119.914 -0.075 0.000 2.427 263 V HA -0.251 3.839 4.120 -0.050 0.000 0.248 263 V C 2.676 178.810 176.094 0.066 0.000 1.051 263 V CA 2.265 64.567 62.300 0.003 0.000 1.048 263 V CB -0.711 31.000 31.823 -0.186 0.000 0.666 263 V HN 0.578 nan 8.190 nan 0.000 0.456 264 K N -0.554 119.823 120.400 -0.038 0.000 2.097 264 K HA -0.153 4.137 4.320 -0.050 0.000 0.205 264 K C 2.060 178.647 176.600 -0.021 0.000 1.050 264 K CA 1.576 57.847 56.287 -0.027 0.000 0.938 264 K CB -0.333 32.132 32.500 -0.058 0.000 0.718 264 K HN 0.657 nan 8.250 nan 0.000 0.442 265 E N -0.661 119.481 120.200 -0.096 0.000 2.170 265 E HA 0.147 4.467 4.350 -0.050 0.000 0.191 265 E C 1.852 178.430 176.600 -0.037 0.000 0.981 265 E CA 1.223 57.563 56.400 -0.100 0.000 0.830 265 E CB 0.038 29.563 29.700 -0.290 0.000 0.775 265 E HN 0.539 nan 8.360 nan 0.000 0.470 266 A N -0.386 122.432 122.820 -0.004 0.000 2.252 266 A HA 0.256 4.545 4.320 -0.050 0.000 0.213 266 A C 0.426 177.872 177.584 -0.229 0.000 1.188 266 A CA -0.113 51.874 52.037 -0.083 0.000 0.863 266 A CB 0.276 19.203 19.000 -0.122 0.000 0.893 266 A HN 0.028 nan 8.150 nan 0.000 0.495 267 F N -1.164 118.774 119.950 -0.020 0.000 2.546 267 F HA 0.735 5.235 4.527 -0.044 0.000 0.320 267 F C 0.356 176.151 175.800 -0.009 0.000 1.076 267 F CA -0.123 57.870 58.000 -0.011 0.000 0.928 267 F CB 2.206 41.193 39.000 -0.023 0.000 1.189 267 F HN 0.163 nan 8.300 nan 0.000 0.465 268 A N 0.000 122.919 122.820 0.165 0.000 2.254 268 A HA 0.000 4.290 4.320 -0.050 0.000 0.244 268 A CA 0.000 52.095 52.037 0.097 0.000 0.836 268 A CB 0.000 19.034 19.000 0.056 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486