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 1y20_1_A DATA FIRST_RESID 5 DATA SEQUENCE RLKIVTIHQE PFVYVKPTMS DGTcKEEFTV NGDPVKKVIc TGPNDTSPGS DATA SEQUENCE PRHTVPQccY GFCIDLLIKL ARTMNFTYEV HLVADGKFGT QERVNNSNKK DATA SEQUENCE EWNGMMGELL SGQADMIVAP LTINNERAQY IEFSKPFKYQ GLTILVKKGT DATA SEQUENCE RITGINDPRL RNPSDKFIYA TVKQSSVDIY FRRQVELSTM YRHMEKHNYE DATA SEQUENCE SAAEAIQAVR DNKLHAFIWD SAVLEFEASQ KcDLVTTGEL FFRSGFGIGM DATA SEQUENCE RKDSPWKQNV SLSILKSHEN GFMEDLDKTW VRYQEcD 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.333 176.300 0.055 0.000 0.893 5 R CA 0.000 56.143 56.100 0.072 0.000 0.921 5 R CB 0.000 30.323 30.300 0.039 0.000 0.687 6 L N 3.852 125.083 121.223 0.012 0.000 2.453 6 L HA 0.261 4.602 4.340 0.002 0.000 0.272 6 L C 0.396 177.255 176.870 -0.018 0.000 1.182 6 L CA 0.685 55.454 54.840 -0.118 0.000 0.858 6 L CB 0.630 42.380 42.059 -0.515 0.000 1.120 6 L HN 0.390 nan 8.230 nan 0.000 0.474 7 K N 4.448 124.839 120.400 -0.015 0.000 2.263 7 K HA 0.387 4.708 4.320 0.002 0.000 0.282 7 K C -0.792 175.810 176.600 0.004 0.000 1.089 7 K CA -0.474 55.849 56.287 0.061 0.000 0.907 7 K CB 0.712 33.271 32.500 0.098 0.000 1.148 7 K HN 0.336 nan 8.250 nan 0.000 0.470 8 I N 3.618 124.191 120.570 0.005 0.000 2.353 8 I HA 0.204 4.375 4.170 0.002 0.000 0.293 8 I C 0.166 176.149 176.117 -0.223 0.000 0.992 8 I CA -0.685 60.549 61.300 -0.110 0.000 1.268 8 I CB 1.210 39.145 38.000 -0.108 0.000 1.387 8 I HN 0.247 nan 8.210 nan 0.000 0.478 9 V N 6.543 126.273 119.914 -0.306 0.000 2.581 9 V HA 0.718 4.839 4.120 0.002 0.000 0.303 9 V C -0.087 175.817 176.094 -0.317 0.000 1.041 9 V CA 0.132 62.123 62.300 -0.516 0.000 0.907 9 V CB 2.121 33.668 31.823 -0.459 0.000 0.994 9 V HN 1.006 nan 8.190 nan 0.000 0.442 10 T N 5.502 119.872 114.554 -0.306 0.000 2.654 10 T HA 0.667 5.018 4.350 0.002 0.000 0.289 10 T C -1.468 173.100 174.700 -0.221 0.000 1.062 10 T CA -0.342 61.626 62.100 -0.220 0.000 1.041 10 T CB 1.475 70.244 68.868 -0.165 0.000 1.417 10 T HN 0.788 nan 8.240 nan 0.000 0.510 11 I N 0.492 120.940 120.570 -0.203 0.000 2.918 11 I HA 0.395 4.566 4.170 0.002 0.000 0.301 11 I C -0.662 175.404 176.117 -0.085 0.000 1.312 11 I CA -0.948 60.227 61.300 -0.208 0.000 1.007 11 I CB 2.162 39.876 38.000 -0.476 0.000 1.281 11 I HN 0.848 nan 8.210 nan 0.000 0.440 12 H N 5.843 124.834 119.070 -0.132 0.000 2.929 12 H HA 0.200 4.757 4.556 0.001 0.000 0.317 12 H C -1.088 174.217 175.328 -0.037 0.000 1.031 12 H CA 0.202 56.195 56.048 -0.092 0.000 1.466 12 H CB 0.826 30.550 29.762 -0.064 0.000 1.482 12 H HN 0.540 nan 8.280 nan 0.000 0.561 13 Q N 4.601 124.272 119.800 -0.216 0.000 3.429 13 Q HA 0.115 4.456 4.340 0.002 0.000 0.190 13 Q C -1.515 174.390 176.000 -0.160 0.000 0.807 13 Q CA -0.405 55.314 55.803 -0.141 0.000 0.854 13 Q CB 0.716 29.541 28.738 0.144 0.000 1.481 13 Q HN 0.766 nan 8.270 nan 0.000 0.463 14 E N 3.869 123.859 120.200 -0.351 0.000 2.392 14 E HA 0.098 4.449 4.350 0.002 0.000 0.264 14 E C -1.692 174.743 176.600 -0.274 0.000 1.024 14 E CA -1.392 54.683 56.400 -0.542 0.000 0.903 14 E CB 0.806 30.199 29.700 -0.513 0.000 0.963 14 E HN 0.386 nan 8.360 nan 0.000 0.432 15 P HA 0.022 nan 4.420 nan 0.000 0.261 15 P C 0.179 177.043 177.300 -0.727 0.000 1.352 15 P CA 0.383 62.975 63.100 -0.847 0.000 0.891 15 P CB 0.176 31.131 31.700 -1.242 0.000 1.383 16 F N 0.130 119.890 119.950 -0.316 0.000 2.234 16 F HA 0.017 4.546 4.527 0.003 0.000 0.296 16 F C 1.220 176.863 175.800 -0.262 0.000 1.089 16 F CA 0.922 58.784 58.000 -0.230 0.000 1.343 16 F CB -0.024 38.869 39.000 -0.178 0.000 1.040 16 F HN -0.310 nan 8.300 nan 0.000 0.498 17 V N -0.297 119.530 119.914 -0.146 0.000 2.532 17 V HA 0.238 4.359 4.120 0.002 0.000 0.294 17 V C -1.323 174.647 176.094 -0.206 0.000 1.036 17 V CA -1.139 61.067 62.300 -0.157 0.000 0.876 17 V CB 0.936 32.717 31.823 -0.071 0.000 1.012 17 V HN -0.078 nan 8.190 nan 0.000 0.432 18 Y N 3.010 123.084 120.300 -0.377 0.000 2.310 18 Y HA 0.694 5.245 4.550 0.002 0.000 0.326 18 Y C 0.233 175.880 175.900 -0.422 0.000 1.151 18 Y CA -0.637 57.206 58.100 -0.429 0.000 1.195 18 Y CB 1.953 39.773 38.460 -1.066 0.000 1.210 18 Y HN 0.381 nan 8.280 nan 0.000 0.483 19 V N 4.560 124.376 119.914 -0.164 0.000 2.525 19 V HA 0.488 4.609 4.120 0.002 0.000 0.299 19 V C -0.551 175.478 176.094 -0.109 0.000 1.034 19 V CA -1.105 61.090 62.300 -0.176 0.000 0.863 19 V CB 1.490 33.151 31.823 -0.269 0.000 0.999 19 V HN 0.618 nan 8.190 nan 0.000 0.423 20 K N 4.172 124.578 120.400 0.011 0.000 2.482 20 K HA 0.650 4.971 4.320 0.002 0.000 0.257 20 K C -2.993 173.639 176.600 0.052 0.000 0.969 20 K CA -2.200 54.127 56.287 0.066 0.000 0.842 20 K CB 2.654 35.265 32.500 0.185 0.000 1.359 20 K HN 0.253 nan 8.250 nan 0.000 0.441 21 P HA 0.078 nan 4.420 nan 0.000 0.274 21 P C -0.195 177.129 177.300 0.039 0.000 1.231 21 P CA -0.162 62.957 63.100 0.031 0.000 0.790 21 P CB 0.348 32.062 31.700 0.024 0.000 0.951 22 T N -0.505 114.067 114.554 0.029 0.000 2.788 22 T HA 0.392 4.743 4.350 0.002 0.000 0.287 22 T C 0.723 175.434 174.700 0.019 0.000 1.007 22 T CA -0.613 61.503 62.100 0.026 0.000 1.005 22 T CB 0.122 69.001 68.868 0.018 0.000 1.012 22 T HN 0.167 nan 8.240 nan 0.000 0.530 23 M N 0.827 120.436 119.600 0.014 0.000 2.055 23 M HA 0.181 4.662 4.480 0.002 0.000 0.279 23 M C 2.043 178.347 176.300 0.007 0.000 1.236 23 M CA -0.521 54.785 55.300 0.010 0.000 1.074 23 M CB 0.255 32.859 32.600 0.006 0.000 1.394 23 M HN 0.800 nan 8.290 nan 0.000 0.492 24 S N 0.744 116.447 115.700 0.005 0.000 2.400 24 S HA -0.162 4.309 4.470 0.002 0.000 0.232 24 S C 1.063 175.663 174.600 -0.000 0.000 1.025 24 S CA 1.799 60.000 58.200 0.002 0.000 0.993 24 S CB -0.546 62.655 63.200 0.002 0.000 0.808 24 S HN 0.805 nan 8.310 nan 0.000 0.478 25 D N -0.193 120.207 120.400 0.001 0.000 2.340 25 D HA 0.234 4.875 4.640 0.002 0.000 0.220 25 D C 1.214 177.514 176.300 -0.001 0.000 1.039 25 D CA 0.732 54.732 54.000 -0.001 0.000 0.866 25 D CB -0.556 40.244 40.800 -0.001 0.000 0.913 25 D HN 0.386 nan 8.370 nan 0.000 0.523 26 G N -0.160 108.641 108.800 0.001 0.000 2.195 26 G HA2 -0.275 3.686 3.960 0.002 0.000 0.246 26 G HA3 -0.275 3.686 3.960 0.002 0.000 0.246 26 G C 0.560 175.463 174.900 0.004 0.000 0.984 26 G CA 0.563 45.665 45.100 0.002 0.000 0.633 26 G HN 0.803 nan 8.290 nan 0.000 0.525 27 T N -1.985 112.570 114.554 0.002 0.000 2.862 27 T HA 0.602 4.953 4.350 0.002 0.000 0.276 27 T C 0.454 175.156 174.700 0.003 0.000 0.974 27 T CA -0.065 62.035 62.100 0.000 0.000 0.966 27 T CB 1.971 70.835 68.868 -0.005 0.000 1.072 27 T HN 0.655 nan 8.240 nan 0.000 0.538 28 c N 1.696 120.294 118.600 -0.003 0.000 2.329 28 c HA 0.569 5.140 4.570 0.002 0.000 0.329 28 c C 0.637 174.704 174.090 -0.038 0.000 1.275 28 c CA -0.954 55.372 56.329 -0.005 0.000 1.726 28 c CB 0.387 42.901 42.510 0.006 0.000 2.291 28 c HN 1.051 nan 8.230 nan 0.000 0.514 29 K N 2.410 122.787 120.400 -0.038 0.000 2.524 29 K HA -0.030 4.291 4.320 0.002 0.000 0.279 29 K C 0.074 176.597 176.600 -0.129 0.000 0.993 29 K CA 0.714 56.965 56.287 -0.060 0.000 1.030 29 K CB 0.415 32.889 32.500 -0.043 0.000 0.891 29 K HN 0.710 nan 8.250 nan 0.000 0.488 30 E N 3.776 123.902 120.200 -0.123 0.000 2.217 30 E HA 0.041 4.392 4.350 0.002 0.000 0.279 30 E C -0.642 175.764 176.600 -0.324 0.000 1.068 30 E CA 0.186 56.445 56.400 -0.235 0.000 0.882 30 E CB 0.913 30.539 29.700 -0.123 0.000 1.039 30 E HN 0.484 nan 8.360 nan 0.000 0.418 31 E N 1.999 121.847 120.200 -0.586 0.000 2.410 31 E HA 0.521 4.872 4.350 0.002 0.000 0.269 31 E C -1.087 174.942 176.600 -0.953 0.000 0.937 31 E CA -0.826 55.261 56.400 -0.521 0.000 0.793 31 E CB 1.533 31.023 29.700 -0.351 0.000 1.314 31 E HN 0.205 nan 8.360 nan 0.000 0.447 32 F N 0.165 120.027 119.950 -0.146 0.000 2.576 32 F HA 0.289 4.817 4.527 0.002 0.000 0.313 32 F C 0.835 176.511 175.800 -0.208 0.000 1.078 32 F CA -0.854 57.055 58.000 -0.153 0.000 0.921 32 F CB 1.788 40.720 39.000 -0.113 0.000 1.232 32 F HN 0.384 nan 8.300 nan 0.000 0.459 33 T N -1.815 112.671 114.554 -0.115 0.000 2.689 33 T HA 0.131 4.482 4.350 0.002 0.000 0.308 33 T C 1.076 175.651 174.700 -0.208 0.000 1.021 33 T CA -0.284 61.636 62.100 -0.299 0.000 0.973 33 T CB 0.871 69.489 68.868 -0.416 0.000 1.113 33 T HN 0.535 nan 8.240 nan 0.000 0.522 34 V N 1.194 120.923 119.914 -0.308 0.000 2.913 34 V HA -0.070 4.051 4.120 0.002 0.000 0.260 34 V C 1.740 177.766 176.094 -0.114 0.000 1.098 34 V CA 1.620 63.811 62.300 -0.180 0.000 1.121 34 V CB -1.122 30.584 31.823 -0.196 0.000 0.714 34 V HN 0.756 nan 8.190 nan 0.000 0.487 35 N N 0.253 118.871 118.700 -0.136 0.000 2.353 35 N HA 0.134 4.875 4.740 0.002 0.000 0.185 35 N C 1.479 176.956 175.510 -0.055 0.000 1.098 35 N CA 0.990 53.988 53.050 -0.087 0.000 0.872 35 N CB 0.882 39.310 38.487 -0.098 0.000 0.970 35 N HN 0.630 nan 8.380 nan 0.000 0.467 36 G N 0.930 109.707 108.800 -0.038 0.000 2.175 36 G HA2 -0.193 3.768 3.960 0.002 0.000 0.244 36 G HA3 -0.193 3.768 3.960 0.002 0.000 0.244 36 G C -0.415 174.540 174.900 0.091 0.000 0.982 36 G CA -0.200 44.896 45.100 -0.007 0.000 0.641 36 G HN 0.251 nan 8.290 nan 0.000 0.527 37 D N 1.325 121.765 120.400 0.067 0.000 2.313 37 D HA 0.444 5.085 4.640 0.002 0.000 0.247 37 D C -2.386 173.986 176.300 0.119 0.000 1.094 37 D CA -1.134 52.920 54.000 0.090 0.000 0.925 37 D CB 1.088 41.884 40.800 -0.006 0.000 1.188 37 D HN 0.063 nan 8.370 nan 0.000 0.430 38 P HA 0.022 nan 4.420 nan 0.000 0.271 38 P C -0.317 176.855 177.300 -0.214 0.000 1.216 38 P CA -0.252 62.714 63.100 -0.222 0.000 0.771 38 P CB 0.640 32.251 31.700 -0.148 0.000 0.864 39 V N 4.934 124.647 119.914 -0.335 0.000 2.470 39 V HA 0.036 4.157 4.120 0.002 0.000 0.276 39 V C 0.805 176.826 176.094 -0.122 0.000 1.040 39 V CA 0.020 62.203 62.300 -0.196 0.000 1.008 39 V CB -0.153 31.480 31.823 -0.317 0.000 0.990 39 V HN 0.453 nan 8.190 nan 0.000 0.477 40 K N 5.535 125.948 120.400 0.023 0.000 2.339 40 K HA 0.382 4.703 4.320 0.002 0.000 0.286 40 K C -0.381 176.265 176.600 0.076 0.000 1.050 40 K CA -0.138 56.172 56.287 0.039 0.000 0.956 40 K CB 0.674 33.222 32.500 0.081 0.000 0.990 40 K HN 0.554 nan 8.250 nan 0.000 0.475 41 K N 1.943 122.370 120.400 0.045 0.000 2.378 41 K HA 0.386 4.706 4.320 0.002 0.000 0.252 41 K C -0.686 175.970 176.600 0.093 0.000 0.931 41 K CA -0.917 55.427 56.287 0.095 0.000 0.794 41 K CB 2.079 34.606 32.500 0.045 0.000 1.181 41 K HN 0.399 nan 8.250 nan 0.000 0.425 42 V N -0.370 119.616 119.914 0.121 0.000 2.864 42 V HA 0.543 4.664 4.120 0.002 0.000 0.314 42 V C -0.203 175.951 176.094 0.100 0.000 1.073 42 V CA -1.182 61.189 62.300 0.118 0.000 0.956 42 V CB 1.517 33.444 31.823 0.172 0.000 1.023 42 V HN 0.530 nan 8.190 nan 0.000 0.435 43 I N 3.207 123.827 120.570 0.082 0.000 2.441 43 I HA 0.401 4.572 4.170 0.002 0.000 0.287 43 I C 0.343 176.506 176.117 0.076 0.000 1.049 43 I CA 0.146 61.485 61.300 0.066 0.000 1.381 43 I CB 0.679 38.704 38.000 0.043 0.000 1.409 43 I HN 1.085 nan 8.210 nan 0.000 0.523 44 c N 3.325 121.963 118.600 0.064 0.000 2.381 44 c HA 0.694 5.265 4.570 0.002 0.000 0.328 44 c C 0.478 174.605 174.090 0.060 0.000 1.190 44 c CA -0.794 55.573 56.329 0.064 0.000 1.369 44 c CB 0.172 42.705 42.510 0.037 0.000 2.029 44 c HN 0.866 nan 8.230 nan 0.000 0.448 45 T N 1.131 115.735 114.554 0.082 0.000 2.909 45 T HA 0.819 5.170 4.350 0.002 0.000 0.289 45 T C 0.347 175.099 174.700 0.085 0.000 1.005 45 T CA 0.484 62.625 62.100 0.069 0.000 1.084 45 T CB 1.354 70.257 68.868 0.057 0.000 0.975 45 T HN 2.213 nan 8.240 nan 0.000 0.509 46 G N 1.808 110.643 108.800 0.058 0.000 2.328 46 G HA2 0.526 4.487 3.960 0.002 0.000 0.295 46 G HA3 0.526 4.487 3.960 0.002 0.000 0.295 46 G C -3.407 171.517 174.900 0.040 0.000 1.413 46 G CA -1.169 43.965 45.100 0.058 0.000 0.817 46 G HN 0.659 nan 8.290 nan 0.000 0.546 47 P HA 0.186 nan 4.420 nan 0.000 0.265 47 P C 0.852 178.167 177.300 0.024 0.000 1.193 47 P CA 0.894 64.011 63.100 0.029 0.000 0.765 47 P CB 0.788 32.498 31.700 0.017 0.000 0.823 48 N N 2.027 120.751 118.700 0.039 0.000 2.255 48 N HA 0.056 4.797 4.740 0.002 0.000 0.192 48 N C 0.846 176.368 175.510 0.020 0.000 1.049 48 N CA 1.190 54.258 53.050 0.030 0.000 0.886 48 N CB -1.178 37.341 38.487 0.054 0.000 1.064 48 N HN 0.685 nan 8.380 nan 0.000 0.457 49 D N -0.540 119.880 120.400 0.033 0.000 2.217 49 D HA 0.498 5.139 4.640 0.002 0.000 0.243 49 D C 0.709 177.014 176.300 0.009 0.000 1.054 49 D CA 0.136 54.148 54.000 0.021 0.000 0.838 49 D CB 0.988 41.806 40.800 0.030 0.000 1.162 49 D HN 0.651 nan 8.370 nan 0.000 0.472 50 T N -2.434 112.124 114.554 0.006 0.000 3.174 50 T HA 0.295 4.646 4.350 0.002 0.000 0.269 50 T C 0.849 175.547 174.700 -0.004 0.000 1.017 50 T CA 0.392 62.491 62.100 -0.001 0.000 0.899 50 T CB -0.783 68.089 68.868 0.006 0.000 1.077 50 T HN 0.586 nan 8.240 nan 0.000 0.552 51 S N 3.338 119.037 115.700 -0.002 0.000 2.498 51 S HA 0.299 4.770 4.470 0.002 0.000 0.281 51 S C -2.255 172.337 174.600 -0.013 0.000 1.265 51 S CA -1.181 57.016 58.200 -0.005 0.000 1.071 51 S CB 0.040 63.240 63.200 0.001 0.000 0.894 51 S HN 0.333 nan 8.310 nan 0.000 0.491 52 P HA 0.227 nan 4.420 nan 0.000 0.263 52 P C 1.028 178.315 177.300 -0.022 0.000 1.195 52 P CA 0.791 63.876 63.100 -0.025 0.000 0.762 52 P CB 0.403 32.084 31.700 -0.031 0.000 0.799 53 G N 2.194 110.980 108.800 -0.024 0.000 2.231 53 G HA2 -0.174 3.787 3.960 0.002 0.000 0.206 53 G HA3 -0.174 3.787 3.960 0.002 0.000 0.206 53 G C 0.096 174.986 174.900 -0.018 0.000 0.996 53 G CA 0.168 45.256 45.100 -0.020 0.000 0.645 53 G HN 0.867 nan 8.290 nan 0.000 0.498 54 S N 1.242 116.931 115.700 -0.019 0.000 2.537 54 S HA 0.800 5.271 4.470 0.002 0.000 0.301 54 S C -2.081 172.492 174.600 -0.045 0.000 1.092 54 S CA -1.024 57.167 58.200 -0.016 0.000 1.048 54 S CB 2.476 65.677 63.200 0.002 0.000 1.053 54 S HN 0.438 nan 8.310 nan 0.000 0.501 55 P HA 0.291 nan 4.420 nan 0.000 0.268 55 P C -0.107 177.012 177.300 -0.302 0.000 1.204 55 P CA -0.225 62.771 63.100 -0.174 0.000 0.768 55 P CB 0.191 31.801 31.700 -0.151 0.000 0.842 56 R N 2.503 122.808 120.500 -0.325 0.000 2.441 56 R HA 0.375 4.716 4.340 0.002 0.000 0.284 56 R C 0.091 176.097 176.300 -0.491 0.000 1.070 56 R CA -0.166 55.771 56.100 -0.272 0.000 1.047 56 R CB -0.161 30.053 30.300 -0.144 0.000 1.016 56 R HN 0.731 nan 8.270 nan 0.000 0.477 57 H N 0.327 119.395 119.070 -0.003 0.000 2.954 57 H HA 0.402 4.959 4.556 0.001 0.000 0.361 57 H C -1.030 174.297 175.328 -0.002 0.000 1.122 57 H CA -0.611 55.435 56.048 -0.003 0.000 1.217 57 H CB 2.527 32.287 29.762 -0.003 0.000 1.776 57 H HN 0.657 nan 8.280 nan 0.000 0.533 58 T N 3.229 117.860 114.554 0.129 0.000 2.758 58 T HA 0.491 4.842 4.350 0.002 0.000 0.285 58 T C 0.238 174.973 174.700 0.058 0.000 0.981 58 T CA -0.628 61.514 62.100 0.069 0.000 0.965 58 T CB 0.539 69.431 68.868 0.040 0.000 0.927 58 T HN 0.452 nan 8.240 nan 0.000 0.448 59 V N 1.931 121.872 119.914 0.044 0.000 3.159 59 V HA 0.785 4.906 4.120 0.002 0.000 0.308 59 V C -3.192 172.917 176.094 0.025 0.000 1.190 59 V CA -3.330 58.986 62.300 0.026 0.000 1.037 59 V CB 1.856 33.689 31.823 0.016 0.000 1.060 59 V HN 0.440 nan 8.190 nan 0.000 0.437 60 P HA 0.435 nan 4.420 nan 0.000 0.271 60 P C -0.906 176.408 177.300 0.024 0.000 1.220 60 P CA 0.207 63.321 63.100 0.024 0.000 0.768 60 P CB 0.445 32.156 31.700 0.018 0.000 0.848 61 Q N 0.988 120.806 119.800 0.030 0.000 2.587 61 Q HA 0.578 4.919 4.340 0.002 0.000 0.293 61 Q C -1.113 174.915 176.000 0.046 0.000 1.083 61 Q CA -0.807 55.013 55.803 0.029 0.000 0.792 61 Q CB 1.811 30.557 28.738 0.013 0.000 1.484 61 Q HN 0.358 nan 8.270 nan 0.000 0.446 62 c N 0.873 119.512 118.600 0.065 0.000 2.295 62 c HA 0.644 5.215 4.570 0.002 0.000 0.331 62 c C -0.211 173.956 174.090 0.128 0.000 1.280 62 c CA -0.579 55.818 56.329 0.113 0.000 1.746 62 c CB -0.227 42.373 42.510 0.150 0.000 2.328 62 c HN 0.661 nan 8.230 nan 0.000 0.521 63 c N 3.451 122.129 118.600 0.130 0.000 2.507 63 c HA 0.930 5.501 4.570 0.002 0.000 0.319 63 c C -0.652 173.535 174.090 0.161 0.000 1.208 63 c CA -0.398 55.963 56.329 0.053 0.000 1.619 63 c CB 0.485 43.000 42.510 0.009 0.000 2.230 63 c HN 0.943 nan 8.230 nan 0.000 0.492 64 Y N 0.318 120.632 120.300 0.022 0.000 2.713 64 Y HA 0.896 5.447 4.550 0.002 0.000 0.335 64 Y C -0.152 175.624 175.900 -0.208 0.000 1.222 64 Y CA -0.180 57.887 58.100 -0.054 0.000 1.061 64 Y CB 0.816 39.284 38.460 0.013 0.000 1.314 64 Y HN 1.310 nan 8.280 nan 0.000 0.453 65 G N 0.112 108.586 108.800 -0.543 0.000 2.347 65 G HA2 -0.037 3.924 3.960 0.002 0.000 0.341 65 G HA3 -0.037 3.924 3.960 0.002 0.000 0.341 65 G C -0.506 173.570 174.900 -1.373 0.000 1.287 65 G CA -0.385 43.867 45.100 -1.414 0.000 0.984 65 G HN 1.225 nan 8.290 nan 0.000 0.526 66 F N 0.175 119.228 119.950 -1.494 0.000 2.063 66 F HA -0.173 4.355 4.527 0.001 0.000 0.298 66 F C 2.851 178.470 175.800 -0.302 0.000 1.109 66 F CA 3.065 60.623 58.000 -0.736 0.000 1.212 66 F CB -0.226 38.530 39.000 -0.406 0.000 0.973 66 F HN 0.464 nan 8.300 nan 0.000 0.480 67 C N 0.255 119.666 119.300 0.186 0.000 2.446 67 C HA -0.094 4.367 4.460 0.002 0.000 0.279 67 C C 2.647 177.575 174.990 -0.103 0.000 1.366 67 C CA 0.180 59.233 59.018 0.059 0.000 1.763 67 C CB -1.148 26.621 27.740 0.047 0.000 1.929 67 C HN 0.488 nan 8.230 nan 0.000 0.509 68 I N 1.137 121.626 120.570 -0.136 0.000 2.286 68 I HA -0.089 4.081 4.170 0.002 0.000 0.245 68 I C 2.091 178.157 176.117 -0.085 0.000 1.104 68 I CA 1.626 62.858 61.300 -0.113 0.000 1.397 68 I CB -1.455 36.502 38.000 -0.071 0.000 1.072 68 I HN 0.280 nan 8.210 nan 0.000 0.417 69 D N 0.800 121.155 120.400 -0.074 0.000 2.144 69 D HA -0.169 4.472 4.640 0.002 0.000 0.199 69 D C 2.166 178.485 176.300 0.032 0.000 0.984 69 D CA 0.898 54.914 54.000 0.027 0.000 0.834 69 D CB -0.218 40.628 40.800 0.076 0.000 0.955 69 D HN 0.156 nan 8.370 nan 0.000 0.465 70 L N 0.490 121.673 121.223 -0.067 0.000 2.046 70 L HA -0.087 4.253 4.340 0.002 0.000 0.208 70 L C 2.079 178.872 176.870 -0.128 0.000 1.077 70 L CA 1.230 56.032 54.840 -0.063 0.000 0.747 70 L CB -0.714 41.221 42.059 -0.207 0.000 0.896 70 L HN 0.033 nan 8.230 nan 0.000 0.432 71 L N -0.370 120.747 121.223 -0.177 0.000 2.012 71 L HA -0.211 4.130 4.340 0.002 0.000 0.210 71 L C 2.357 179.050 176.870 -0.294 0.000 1.073 71 L CA 1.972 56.660 54.840 -0.254 0.000 0.748 71 L CB -0.629 41.230 42.059 -0.332 0.000 0.891 71 L HN 0.311 nan 8.230 nan 0.000 0.431 72 I N -0.445 120.004 120.570 -0.201 0.000 2.208 72 I HA -0.297 3.874 4.170 0.002 0.000 0.245 72 I C 2.493 178.509 176.117 -0.167 0.000 1.097 72 I CA 1.501 62.720 61.300 -0.134 0.000 1.363 72 I CB -0.393 37.596 38.000 -0.019 0.000 1.051 72 I HN 0.296 nan 8.210 nan 0.000 0.413 73 K N 1.593 121.894 120.400 -0.164 0.000 2.057 73 K HA -0.113 4.208 4.320 0.002 0.000 0.206 73 K C 1.927 178.356 176.600 -0.286 0.000 1.050 73 K CA 1.618 57.741 56.287 -0.272 0.000 0.935 73 K CB -0.510 31.717 32.500 -0.456 0.000 0.715 73 K HN 0.223 nan 8.250 nan 0.000 0.439 74 L N 0.074 121.147 121.223 -0.250 0.000 2.017 74 L HA -0.148 4.193 4.340 0.002 0.000 0.208 74 L C 2.495 179.092 176.870 -0.455 0.000 1.073 74 L CA 1.431 56.144 54.840 -0.212 0.000 0.745 74 L CB -0.731 41.288 42.059 -0.067 0.000 0.894 74 L HN 0.291 nan 8.230 nan 0.000 0.432 75 A N 0.332 122.689 122.820 -0.772 0.000 1.940 75 A HA -0.249 4.072 4.320 0.002 0.000 0.219 75 A C 2.673 179.833 177.584 -0.707 0.000 1.176 75 A CA 2.343 53.529 52.037 -1.418 0.000 0.631 75 A CB -0.796 17.717 19.000 -0.811 0.000 0.814 75 A HN 0.409 nan 8.150 nan 0.000 0.446 76 R N -1.076 119.195 120.500 -0.383 0.000 2.062 76 R HA -0.068 4.273 4.340 0.002 0.000 0.231 76 R C 2.325 178.508 176.300 -0.196 0.000 1.136 76 R CA 2.282 58.244 56.100 -0.230 0.000 0.948 76 R CB -2.119 28.079 30.300 -0.170 0.000 0.845 76 R HN 0.531 nan 8.270 nan 0.000 0.430 77 T N 1.070 115.503 114.554 -0.202 0.000 2.720 77 T HA -0.081 4.270 4.350 0.002 0.000 0.268 77 T C 1.848 176.503 174.700 -0.075 0.000 1.037 77 T CA 1.809 63.830 62.100 -0.132 0.000 1.144 77 T CB -0.200 68.588 68.868 -0.133 0.000 0.864 77 T HN 0.448 nan 8.240 nan 0.000 0.444 78 M N 0.716 120.265 119.600 -0.085 0.000 2.431 78 M HA 0.233 4.714 4.480 0.002 0.000 0.237 78 M C 0.516 176.865 176.300 0.081 0.000 1.130 78 M CA -0.034 55.304 55.300 0.064 0.000 1.002 78 M CB -0.237 32.514 32.600 0.252 0.000 1.524 78 M HN 0.280 nan 8.290 nan 0.000 0.482 79 N N 1.872 120.538 118.700 -0.057 0.000 2.725 79 N HA -0.196 4.545 4.740 0.002 0.000 0.251 79 N C -1.274 174.289 175.510 0.089 0.000 1.031 79 N CA -0.019 53.022 53.050 -0.015 0.000 0.720 79 N CB -0.569 37.940 38.487 0.037 0.000 0.930 79 N HN 0.420 nan 8.380 nan 0.000 0.543 80 F N -0.720 119.254 119.950 0.041 0.000 2.577 80 F HA 0.732 5.260 4.527 0.002 0.000 0.318 80 F C 0.282 176.128 175.800 0.077 0.000 1.065 80 F CA -0.599 57.431 58.000 0.051 0.000 0.929 80 F CB 0.788 39.799 39.000 0.018 0.000 1.237 80 F HN -0.027 nan 8.300 nan 0.000 0.468 81 T N 0.091 114.866 114.554 0.368 0.000 2.927 81 T HA 0.767 5.118 4.350 0.002 0.000 0.281 81 T C -1.114 173.780 174.700 0.324 0.000 0.998 81 T CA -0.405 61.798 62.100 0.171 0.000 1.019 81 T CB 1.650 70.535 68.868 0.028 0.000 1.061 81 T HN 1.073 nan 8.240 nan 0.000 0.518 82 Y N -1.838 118.549 120.300 0.146 0.000 2.689 82 Y HA 0.711 5.262 4.550 0.001 0.000 0.333 82 Y C -1.480 174.454 175.900 0.056 0.000 1.208 82 Y CA -1.397 56.766 58.100 0.106 0.000 1.055 82 Y CB 1.124 39.688 38.460 0.174 0.000 1.304 82 Y HN 0.931 nan 8.280 nan 0.000 0.455 83 E N 0.932 121.274 120.200 0.236 0.000 2.290 83 E HA 0.658 5.009 4.350 0.002 0.000 0.274 83 E C -1.945 174.798 176.600 0.238 0.000 0.889 83 E CA -1.177 55.323 56.400 0.166 0.000 0.760 83 E CB 2.816 32.563 29.700 0.079 0.000 1.206 83 E HN 0.497 nan 8.360 nan 0.000 0.419 84 V N 3.570 123.619 119.914 0.224 0.000 2.472 84 V HA 0.423 4.544 4.120 0.002 0.000 0.290 84 V C -0.041 176.139 176.094 0.143 0.000 1.037 84 V CA -0.473 61.910 62.300 0.140 0.000 0.908 84 V CB 1.134 33.019 31.823 0.103 0.000 0.985 84 V HN 0.818 nan 8.190 nan 0.000 0.454 85 H N 3.519 122.596 119.070 0.012 0.000 2.980 85 H HA 0.617 5.174 4.556 0.002 0.000 0.367 85 H C -1.700 173.615 175.328 -0.021 0.000 1.206 85 H CA -1.183 54.864 56.048 -0.001 0.000 1.126 85 H CB 1.671 31.432 29.762 -0.001 0.000 1.838 85 H HN 0.460 nan 8.280 nan 0.000 0.552 86 L N 2.257 123.498 121.223 0.029 0.000 2.326 86 L HA 0.176 4.517 4.340 0.002 0.000 0.278 86 L C 0.981 177.865 176.870 0.023 0.000 1.092 86 L CA -1.139 53.674 54.840 -0.044 0.000 0.810 86 L CB 1.594 43.649 42.059 -0.007 0.000 1.153 86 L HN 0.402 nan 8.230 nan 0.000 0.439 87 V N 4.150 124.019 119.914 -0.075 0.000 2.625 87 V HA -0.113 4.008 4.120 0.002 0.000 0.305 87 V C 1.430 177.545 176.094 0.035 0.000 1.055 87 V CA 0.839 63.129 62.300 -0.017 0.000 1.209 87 V CB 0.951 32.718 31.823 -0.094 0.000 0.877 87 V HN 1.031 nan 8.190 nan 0.000 0.489 88 A N 5.031 127.896 122.820 0.076 0.000 1.908 88 A HA -0.155 4.166 4.320 0.002 0.000 0.218 88 A C 1.647 179.244 177.584 0.022 0.000 1.181 88 A CA 1.786 53.851 52.037 0.047 0.000 0.627 88 A CB -0.487 18.536 19.000 0.039 0.000 0.818 88 A HN 1.129 nan 8.150 nan 0.000 0.445 89 D N -2.079 118.333 120.400 0.019 0.000 2.340 89 D HA 0.263 4.904 4.640 0.002 0.000 0.220 89 D C 1.156 177.462 176.300 0.011 0.000 1.039 89 D CA 0.841 54.849 54.000 0.015 0.000 0.866 89 D CB -0.758 40.054 40.800 0.021 0.000 0.913 89 D HN 0.800 nan 8.370 nan 0.000 0.523 90 G N 0.153 108.951 108.800 -0.004 0.000 2.166 90 G HA2 -0.289 3.672 3.960 0.002 0.000 0.260 90 G HA3 -0.289 3.672 3.960 0.002 0.000 0.260 90 G C 0.160 175.044 174.900 -0.027 0.000 0.986 90 G CA 0.482 45.571 45.100 -0.018 0.000 0.683 90 G HN 0.396 nan 8.290 nan 0.000 0.527 91 K N -1.156 119.236 120.400 -0.014 0.000 2.185 91 K HA 0.704 5.024 4.320 0.002 0.000 0.240 91 K C 0.793 177.382 176.600 -0.018 0.000 0.983 91 K CA -1.159 55.158 56.287 0.052 0.000 0.873 91 K CB 0.793 33.362 32.500 0.115 0.000 1.118 91 K HN -0.040 nan 8.250 nan 0.000 0.441 92 F N 0.502 120.513 119.950 0.102 0.000 2.118 92 F HA 0.115 4.642 4.527 0.001 0.000 0.293 92 F C 1.166 177.016 175.800 0.084 0.000 1.102 92 F CA 1.429 59.472 58.000 0.073 0.000 1.247 92 F CB 0.263 39.306 39.000 0.073 0.000 1.017 92 F HN 0.751 nan 8.300 nan 0.000 0.475 93 G N 0.067 109.063 108.800 0.328 0.000 2.677 93 G HA2 0.360 4.321 3.960 0.002 0.000 0.321 93 G HA3 0.360 4.321 3.960 0.002 0.000 0.321 93 G C -0.939 174.205 174.900 0.406 0.000 1.449 93 G CA -0.554 44.741 45.100 0.324 0.000 1.064 93 G HN 0.323 nan 8.290 nan 0.000 0.627 94 T N -1.065 113.642 114.554 0.255 0.000 2.887 94 T HA 0.781 5.132 4.350 0.002 0.000 0.292 94 T C -0.442 173.939 174.700 -0.533 0.000 1.087 94 T CA -0.764 61.299 62.100 -0.061 0.000 1.009 94 T CB 2.465 71.277 68.868 -0.093 0.000 1.203 94 T HN 0.771 nan 8.240 nan 0.000 0.518 95 Q N 0.369 119.482 119.800 -1.144 0.000 2.290 95 Q HA 0.494 4.835 4.340 0.002 0.000 0.259 95 Q C -1.019 174.623 176.000 -0.597 0.000 0.941 95 Q CA -0.415 54.616 55.803 -1.287 0.000 0.912 95 Q CB 0.905 28.518 28.738 -1.875 0.000 1.244 95 Q HN 0.745 nan 8.270 nan 0.000 0.441 96 E N 2.723 122.682 120.200 -0.402 0.000 2.429 96 E HA 0.413 4.764 4.350 0.002 0.000 0.276 96 E C -1.159 175.343 176.600 -0.165 0.000 0.953 96 E CA -1.056 55.209 56.400 -0.226 0.000 0.787 96 E CB 1.891 31.504 29.700 -0.145 0.000 1.307 96 E HN 0.485 nan 8.360 nan 0.000 0.458 97 R N 0.806 121.240 120.500 -0.110 0.000 2.543 97 R HA 0.258 4.599 4.340 0.002 0.000 0.277 97 R C 0.044 176.309 176.300 -0.058 0.000 1.074 97 R CA -0.199 55.856 56.100 -0.073 0.000 1.076 97 R CB 0.567 30.837 30.300 -0.051 0.000 0.993 97 R HN 0.331 nan 8.270 nan 0.000 0.459 98 V N -0.275 119.612 119.914 -0.044 0.000 3.046 98 V HA 0.382 4.503 4.120 0.002 0.000 0.316 98 V C 0.344 176.425 176.094 -0.021 0.000 1.104 98 V CA -1.067 61.214 62.300 -0.031 0.000 1.006 98 V CB 1.810 33.618 31.823 -0.026 0.000 1.058 98 V HN 0.920 nan 8.190 nan 0.000 0.440 99 N N 1.494 120.184 118.700 -0.017 0.000 2.710 99 N HA -0.277 4.464 4.740 0.002 0.000 0.249 99 N C 0.292 175.794 175.510 -0.012 0.000 1.059 99 N CA 1.347 54.389 53.050 -0.012 0.000 0.720 99 N CB -1.982 36.500 38.487 -0.009 0.000 0.983 99 N HN 1.156 nan 8.380 nan 0.000 0.544 100 N N -1.948 116.743 118.700 -0.015 0.000 2.727 100 N HA -0.255 4.486 4.740 0.002 0.000 0.249 100 N C -0.662 174.841 175.510 -0.012 0.000 1.048 100 N CA 1.057 54.098 53.050 -0.014 0.000 0.714 100 N CB -0.936 37.544 38.487 -0.012 0.000 0.959 100 N HN 0.769 nan 8.380 nan 0.000 0.544 101 S N -1.726 113.966 115.700 -0.013 0.000 2.851 101 S HA 0.473 4.943 4.470 0.002 0.000 0.317 101 S C 0.313 174.906 174.600 -0.012 0.000 1.144 101 S CA -0.877 57.317 58.200 -0.010 0.000 0.862 101 S CB 1.474 64.670 63.200 -0.007 0.000 1.259 101 S HN 0.210 nan 8.310 nan 0.000 0.564 102 N N -0.256 118.439 118.700 -0.008 0.000 2.280 102 N HA 0.182 4.923 4.740 0.002 0.000 0.192 102 N C -0.247 175.258 175.510 -0.009 0.000 1.109 102 N CA -0.140 52.904 53.050 -0.009 0.000 0.855 102 N CB 0.233 38.718 38.487 -0.003 0.000 0.974 102 N HN 0.474 nan 8.380 nan 0.000 0.482 103 K N 1.968 122.363 120.400 -0.008 0.000 2.368 103 K HA 0.111 4.432 4.320 0.002 0.000 0.282 103 K C -0.635 175.951 176.600 -0.023 0.000 1.035 103 K CA 0.103 56.388 56.287 -0.004 0.000 0.973 103 K CB 0.500 33.001 32.500 0.002 0.000 0.957 103 K HN -0.076 nan 8.250 nan 0.000 0.474 104 K N 3.581 123.965 120.400 -0.027 0.000 2.182 104 K HA 0.285 4.605 4.320 0.002 0.000 0.262 104 K C -0.850 175.703 176.600 -0.079 0.000 0.957 104 K CA -0.642 55.596 56.287 -0.082 0.000 0.842 104 K CB 1.776 34.207 32.500 -0.114 0.000 1.099 104 K HN 0.593 nan 8.250 nan 0.000 0.438 105 E N 1.157 121.280 120.200 -0.128 0.000 2.383 105 E HA 0.269 4.620 4.350 0.002 0.000 0.275 105 E C -1.336 175.176 176.600 -0.147 0.000 0.918 105 E CA -0.853 55.510 56.400 -0.062 0.000 0.764 105 E CB 1.561 31.262 29.700 0.001 0.000 1.252 105 E HN 0.324 nan 8.360 nan 0.000 0.449 106 W N 2.700 123.925 121.300 -0.125 0.000 2.376 106 W HA 0.244 4.905 4.660 0.002 0.000 0.322 106 W C 0.813 177.295 176.519 -0.063 0.000 1.160 106 W CA -0.269 57.004 57.345 -0.120 0.000 1.218 106 W CB 0.561 29.928 29.460 -0.155 0.000 1.205 106 W HN 0.454 nan 8.180 nan 0.000 0.559 107 N N 1.403 120.205 118.700 0.171 0.000 2.643 107 N HA 0.723 5.464 4.740 0.002 0.000 0.305 107 N C 0.628 176.226 175.510 0.146 0.000 1.283 107 N CA -0.164 52.954 53.050 0.114 0.000 0.946 107 N CB 0.499 39.023 38.487 0.061 0.000 1.149 107 N HN 0.593 nan 8.380 nan 0.000 0.600 108 G N 0.159 109.016 108.800 0.094 0.000 2.601 108 G HA2 -0.338 3.622 3.960 0.002 0.000 0.261 108 G HA3 -0.338 3.622 3.960 0.002 0.000 0.261 108 G C 0.682 175.605 174.900 0.038 0.000 1.289 108 G CA 0.618 45.759 45.100 0.068 0.000 0.920 108 G HN 0.639 nan 8.290 nan 0.000 0.571 109 M N -0.327 119.269 119.600 -0.008 0.000 2.213 109 M HA -0.046 4.435 4.480 0.002 0.000 0.263 109 M C 2.924 179.199 176.300 -0.041 0.000 1.062 109 M CA 1.805 57.075 55.300 -0.050 0.000 1.105 109 M CB -0.365 32.173 32.600 -0.104 0.000 1.385 109 M HN 0.526 nan 8.290 nan 0.000 0.417 110 M N 0.103 119.693 119.600 -0.017 0.000 2.080 110 M HA -0.113 4.368 4.480 0.002 0.000 0.260 110 M C 2.415 178.678 176.300 -0.062 0.000 1.068 110 M CA 1.981 57.209 55.300 -0.120 0.000 1.109 110 M CB -1.839 30.683 32.600 -0.130 0.000 1.342 110 M HN 0.406 nan 8.290 nan 0.000 0.405 111 G N -0.193 108.657 108.800 0.083 0.000 2.418 111 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 111 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 111 G C 1.488 176.415 174.900 0.045 0.000 1.158 111 G CA 0.680 45.840 45.100 0.101 0.000 0.771 111 G HN 0.540 nan 8.290 nan 0.000 0.545 112 E N -0.339 119.882 120.200 0.034 0.000 2.106 112 E HA -0.078 4.273 4.350 0.002 0.000 0.192 112 E C 2.400 179.011 176.600 0.019 0.000 0.984 112 E CA 0.627 57.052 56.400 0.041 0.000 0.806 112 E CB -0.126 29.619 29.700 0.074 0.000 0.750 112 E HN 0.372 nan 8.360 nan 0.000 0.458 113 L N 0.901 122.110 121.223 -0.024 0.000 2.056 113 L HA -0.128 4.213 4.340 0.002 0.000 0.207 113 L C 2.045 178.895 176.870 -0.034 0.000 1.078 113 L CA 1.463 56.276 54.840 -0.044 0.000 0.749 113 L CB -0.243 41.752 42.059 -0.106 0.000 0.901 113 L HN 0.069 nan 8.230 nan 0.000 0.433 114 L N -0.695 120.500 121.223 -0.046 0.000 2.141 114 L HA -0.120 4.221 4.340 0.002 0.000 0.209 114 L C 2.537 179.417 176.870 0.017 0.000 1.094 114 L CA 1.244 56.072 54.840 -0.019 0.000 0.763 114 L CB -0.626 41.421 42.059 -0.019 0.000 0.908 114 L HN 0.512 nan 8.230 nan 0.000 0.437 115 S N -1.051 114.663 115.700 0.024 0.000 2.496 115 S HA 0.108 4.579 4.470 0.002 0.000 0.224 115 S C 1.594 176.209 174.600 0.025 0.000 0.996 115 S CA 0.564 58.782 58.200 0.030 0.000 0.927 115 S CB 0.501 63.721 63.200 0.033 0.000 0.774 115 S HN 0.518 nan 8.310 nan 0.000 0.524 116 G N 0.773 109.589 108.800 0.026 0.000 2.179 116 G HA2 -0.261 3.700 3.960 0.002 0.000 0.220 116 G HA3 -0.261 3.700 3.960 0.002 0.000 0.220 116 G C 0.701 175.623 174.900 0.037 0.000 0.990 116 G CA 0.280 45.399 45.100 0.031 0.000 0.646 116 G HN 0.517 nan 8.290 nan 0.000 0.517 117 Q N -0.032 119.792 119.800 0.039 0.000 2.291 117 Q HA 0.403 4.744 4.340 0.002 0.000 0.205 117 Q C 1.271 177.343 176.000 0.120 0.000 0.970 117 Q CA 1.247 57.077 55.803 0.044 0.000 0.876 117 Q CB 0.097 28.862 28.738 0.046 0.000 0.935 117 Q HN 1.042 nan 8.270 nan 0.000 0.455 118 A N -0.304 122.578 122.820 0.104 0.000 2.498 118 A HA 0.356 4.677 4.320 0.002 0.000 0.298 118 A C -0.812 176.793 177.584 0.035 0.000 1.075 118 A CA -0.779 51.315 52.037 0.094 0.000 0.714 118 A CB 1.388 20.412 19.000 0.039 0.000 1.299 118 A HN -0.037 nan 8.150 nan 0.000 0.407 119 D N 0.245 120.643 120.400 -0.002 0.000 2.423 119 D HA 0.191 4.831 4.640 0.002 0.000 0.212 119 D C -0.013 176.234 176.300 -0.090 0.000 1.060 119 D CA 0.945 54.952 54.000 0.012 0.000 0.872 119 D CB 0.646 41.439 40.800 -0.011 0.000 1.012 119 D HN 0.543 nan 8.370 nan 0.000 0.503 120 M N 0.840 120.336 119.600 -0.173 0.000 2.414 120 M HA 0.323 4.804 4.480 0.002 0.000 0.287 120 M C -2.055 174.143 176.300 -0.171 0.000 1.181 120 M CA -0.457 54.718 55.300 -0.209 0.000 0.933 120 M CB 2.676 35.045 32.600 -0.384 0.000 1.732 120 M HN -0.312 nan 8.290 nan 0.000 0.486 121 I N 4.458 124.944 120.570 -0.139 0.000 2.321 121 I HA 0.432 4.603 4.170 0.002 0.000 0.291 121 I C -0.868 175.194 176.117 -0.091 0.000 0.998 121 I CA -0.834 60.392 61.300 -0.124 0.000 1.227 121 I CB 1.624 39.563 38.000 -0.102 0.000 1.368 121 I HN 0.346 nan 8.210 nan 0.000 0.466 122 V N 6.413 126.258 119.914 -0.115 0.000 2.340 122 V HA 0.823 4.944 4.120 0.002 0.000 0.277 122 V C 0.044 176.081 176.094 -0.095 0.000 1.017 122 V CA -0.187 62.050 62.300 -0.103 0.000 0.820 122 V CB 0.804 32.532 31.823 -0.159 0.000 1.028 122 V HN 0.915 nan 8.190 nan 0.000 0.436 123 A N 6.282 129.084 122.820 -0.030 0.000 2.511 123 A HA 0.867 5.188 4.320 0.002 0.000 0.293 123 A C -3.077 174.456 177.584 -0.084 0.000 1.098 123 A CA -0.967 51.033 52.037 -0.061 0.000 0.643 123 A CB 1.571 20.502 19.000 -0.114 0.000 1.302 123 A HN 0.377 nan 8.150 nan 0.000 0.446 124 P HA 0.317 nan 4.420 nan 0.000 0.231 124 P C -0.887 175.746 177.300 -1.112 0.000 1.811 124 P CA 0.150 62.429 63.100 -1.369 0.000 1.051 124 P CB -0.288 30.379 31.700 -1.723 0.000 1.951 125 L N 2.500 123.435 121.223 -0.480 0.000 2.260 125 L HA 0.320 4.661 4.340 0.002 0.000 0.289 125 L C 0.148 177.001 176.870 -0.029 0.000 1.057 125 L CA 0.146 54.930 54.840 -0.093 0.000 0.811 125 L CB 0.796 42.933 42.059 0.131 0.000 1.184 125 L HN -0.002 nan 8.230 nan 0.000 0.429 126 T N 6.539 121.066 114.554 -0.045 0.000 2.870 126 T HA 0.316 4.667 4.350 0.002 0.000 0.300 126 T C 0.435 174.989 174.700 -0.244 0.000 0.989 126 T CA 0.148 62.217 62.100 -0.051 0.000 1.139 126 T CB -0.069 68.727 68.868 -0.121 0.000 0.920 126 T HN 0.396 nan 8.240 nan 0.000 0.537 127 I N 5.288 125.567 120.570 -0.486 0.000 2.379 127 I HA 0.233 4.404 4.170 0.002 0.000 0.290 127 I C 0.363 176.180 176.117 -0.499 0.000 1.063 127 I CA -0.378 60.295 61.300 -1.045 0.000 1.351 127 I CB 0.129 37.620 38.000 -0.849 0.000 1.410 127 I HN 0.714 nan 8.210 nan 0.000 0.505 128 N N 3.430 121.906 118.700 -0.372 0.000 2.525 128 N HA 0.270 5.011 4.740 0.002 0.000 0.270 128 N C -0.329 175.186 175.510 0.008 0.000 1.321 128 N CA -1.052 51.927 53.050 -0.118 0.000 0.797 128 N CB 0.520 38.914 38.487 -0.154 0.000 1.529 128 N HN 0.377 nan 8.380 nan 0.000 0.491 129 N N -0.196 118.536 118.700 0.054 0.000 2.104 129 N HA -0.185 4.556 4.740 0.002 0.000 0.190 129 N C 0.350 175.957 175.510 0.163 0.000 1.024 129 N CA 1.296 54.407 53.050 0.101 0.000 0.853 129 N CB -0.068 38.474 38.487 0.092 0.000 1.008 129 N HN 0.606 nan 8.380 nan 0.000 0.424 130 E N 1.001 121.307 120.200 0.176 0.000 2.058 130 E HA -0.141 4.210 4.350 0.002 0.000 0.194 130 E C 1.968 178.836 176.600 0.447 0.000 0.997 130 E CA 1.190 57.769 56.400 0.299 0.000 0.801 130 E CB -0.012 29.840 29.700 0.253 0.000 0.746 130 E HN 0.297 nan 8.360 nan 0.000 0.450 131 R N -0.069 120.627 120.500 0.328 0.000 2.090 131 R HA 0.097 4.438 4.340 0.002 0.000 0.228 131 R C 2.222 178.643 176.300 0.202 0.000 1.110 131 R CA 0.961 57.143 56.100 0.138 0.000 0.973 131 R CB -0.246 30.169 30.300 0.192 0.000 0.869 131 R HN 0.144 nan 8.270 nan 0.000 0.440 132 A N 1.025 124.055 122.820 0.350 0.000 2.125 132 A HA -0.181 4.140 4.320 0.002 0.000 0.219 132 A C 1.817 179.478 177.584 0.129 0.000 1.156 132 A CA 1.066 53.278 52.037 0.292 0.000 0.671 132 A CB -0.253 18.911 19.000 0.275 0.000 0.794 132 A HN 0.341 nan 8.150 nan 0.000 0.459 133 Q N -2.211 117.674 119.800 0.141 0.000 2.297 133 Q HA -0.104 4.237 4.340 0.002 0.000 0.204 133 Q C 0.964 176.828 176.000 -0.226 0.000 0.962 133 Q CA 1.281 57.073 55.803 -0.018 0.000 0.879 133 Q CB -0.065 28.678 28.738 0.007 0.000 0.947 133 Q HN 0.905 nan 8.270 nan 0.000 0.462 134 Y N -0.811 119.461 120.300 -0.048 0.000 2.535 134 Y HA 0.232 4.783 4.550 0.001 0.000 0.264 134 Y C 1.004 176.777 175.900 -0.211 0.000 1.087 134 Y CA -0.380 57.642 58.100 -0.130 0.000 1.285 134 Y CB 0.779 39.093 38.460 -0.243 0.000 1.200 134 Y HN 0.017 nan 8.280 nan 0.000 0.514 135 I N -3.017 117.471 120.570 -0.137 0.000 3.322 135 I HA 0.636 4.807 4.170 0.002 0.000 0.313 135 I C -0.993 174.981 176.117 -0.238 0.000 1.129 135 I CA -1.300 59.853 61.300 -0.245 0.000 0.963 135 I CB 2.526 40.262 38.000 -0.440 0.000 1.273 135 I HN -0.306 nan 8.210 nan 0.000 0.473 136 E N 0.846 120.897 120.200 -0.249 0.000 2.195 136 E HA 0.583 4.934 4.350 0.002 0.000 0.271 136 E C -1.823 174.644 176.600 -0.222 0.000 0.923 136 E CA -0.603 55.719 56.400 -0.130 0.000 0.790 136 E CB 2.311 31.991 29.700 -0.032 0.000 1.155 136 E HN 0.387 nan 8.360 nan 0.000 0.402 137 F N 0.807 120.770 119.950 0.023 0.000 2.538 137 F HA 0.294 4.822 4.527 0.001 0.000 0.325 137 F C 0.810 176.648 175.800 0.062 0.000 1.066 137 F CA -0.750 57.273 58.000 0.038 0.000 0.946 137 F CB 1.725 40.741 39.000 0.027 0.000 1.199 137 F HN 0.388 nan 8.300 nan 0.000 0.473 138 S N 1.507 117.389 115.700 0.303 0.000 2.634 138 S HA 0.394 4.865 4.470 0.002 0.000 0.261 138 S C -0.110 174.619 174.600 0.215 0.000 1.271 138 S CA -1.059 57.277 58.200 0.226 0.000 0.985 138 S CB 0.634 63.969 63.200 0.224 0.000 0.968 138 S HN 0.390 nan 8.310 nan 0.000 0.568 139 K N 1.167 121.677 120.400 0.183 0.000 2.276 139 K HA 0.277 4.598 4.320 0.002 0.000 0.259 139 K C -2.559 174.135 176.600 0.157 0.000 1.001 139 K CA -1.666 54.717 56.287 0.159 0.000 0.927 139 K CB -0.545 32.059 32.500 0.174 0.000 0.969 139 K HN 0.442 nan 8.250 nan 0.000 0.490 140 P HA -0.035 nan 4.420 nan 0.000 0.265 140 P C 0.165 177.483 177.300 0.031 0.000 1.193 140 P CA 0.188 63.234 63.100 -0.089 0.000 0.765 140 P CB 0.077 31.630 31.700 -0.244 0.000 0.823 141 F N 1.949 121.919 119.950 0.035 0.000 2.746 141 F HA 0.431 4.959 4.527 0.001 0.000 0.297 141 F C 0.476 176.305 175.800 0.048 0.000 1.113 141 F CA -0.121 57.922 58.000 0.072 0.000 1.367 141 F CB 0.091 39.164 39.000 0.123 0.000 1.111 141 F HN 0.080 nan 8.300 nan 0.000 0.590 142 K N 0.110 120.263 120.400 -0.412 0.000 2.543 142 K HA 0.375 4.696 4.320 0.002 0.000 0.255 142 K C -2.132 174.044 176.600 -0.707 0.000 0.934 142 K CA -0.620 55.423 56.287 -0.407 0.000 0.810 142 K CB 1.463 33.800 32.500 -0.272 0.000 1.315 142 K HN 0.060 nan 8.250 nan 0.000 0.433 143 Y N 2.881 123.064 120.300 -0.194 0.000 2.331 143 Y HA 0.294 4.845 4.550 0.000 0.000 0.338 143 Y C 0.479 176.191 175.900 -0.312 0.000 0.992 143 Y CA -0.225 57.722 58.100 -0.254 0.000 1.121 143 Y CB 1.900 40.273 38.460 -0.146 0.000 1.184 143 Y HN 0.721 nan 8.280 nan 0.000 0.469 144 Q N 1.905 121.537 119.800 -0.280 0.000 2.660 144 Q HA 0.920 5.261 4.340 0.002 0.000 0.393 144 Q C -0.775 175.056 176.000 -0.282 0.000 0.622 144 Q CA -0.801 54.814 55.803 -0.314 0.000 0.944 144 Q CB 1.474 29.892 28.738 -0.534 0.000 1.046 144 Q HN 0.711 nan 8.270 nan 0.000 0.456 145 G N -0.651 107.967 108.800 -0.304 0.000 2.428 145 G HA2 0.486 4.447 3.960 0.002 0.000 0.305 145 G HA3 0.486 4.447 3.960 0.002 0.000 0.305 145 G C -1.854 172.845 174.900 -0.335 0.000 1.260 145 G CA -0.982 43.948 45.100 -0.284 0.000 0.853 145 G HN 0.445 nan 8.290 nan 0.000 0.480 146 L N 0.323 121.264 121.223 -0.469 0.000 2.325 146 L HA 0.789 5.130 4.340 0.002 0.000 0.278 146 L C 0.513 176.992 176.870 -0.651 0.000 1.023 146 L CA -0.578 53.890 54.840 -0.619 0.000 0.811 146 L CB 2.001 43.518 42.059 -0.904 0.000 1.249 146 L HN 0.744 nan 8.230 nan 0.000 0.431 147 T N 2.159 116.529 114.554 -0.305 0.000 2.647 147 T HA 0.680 5.031 4.350 0.002 0.000 0.295 147 T C -1.408 173.367 174.700 0.125 0.000 1.126 147 T CA -0.411 61.677 62.100 -0.020 0.000 1.040 147 T CB 1.408 70.279 68.868 0.005 0.000 1.472 147 T HN 0.361 nan 8.240 nan 0.000 0.500 148 I N 2.044 122.720 120.570 0.177 0.000 2.545 148 I HA 0.538 4.709 4.170 0.002 0.000 0.292 148 I C -1.231 174.977 176.117 0.152 0.000 1.040 148 I CA -0.994 60.416 61.300 0.184 0.000 1.068 148 I CB 2.067 40.205 38.000 0.230 0.000 1.251 148 I HN 0.397 nan 8.210 nan 0.000 0.424 149 L N 8.247 129.567 121.223 0.163 0.000 2.307 149 L HA 0.766 5.107 4.340 0.002 0.000 0.284 149 L C -0.461 176.521 176.870 0.187 0.000 1.023 149 L CA -0.252 54.694 54.840 0.176 0.000 0.810 149 L CB 1.503 43.699 42.059 0.228 0.000 1.231 149 L HN 0.486 nan 8.230 nan 0.000 0.423 150 V N 1.356 121.361 119.914 0.152 0.000 3.181 150 V HA 0.674 4.794 4.120 0.002 0.000 0.308 150 V C -0.640 175.519 176.094 0.108 0.000 1.214 150 V CA -1.261 61.129 62.300 0.150 0.000 1.053 150 V CB 1.661 33.600 31.823 0.194 0.000 1.069 150 V HN 0.704 nan 8.190 nan 0.000 0.441 151 K N 1.725 122.184 120.400 0.099 0.000 2.270 151 K HA 0.291 4.612 4.320 0.002 0.000 0.276 151 K C 0.117 176.762 176.600 0.075 0.000 1.023 151 K CA -0.058 56.273 56.287 0.072 0.000 0.955 151 K CB 0.757 33.298 32.500 0.068 0.000 0.975 151 K HN 0.891 nan 8.250 nan 0.000 0.471 152 K N 2.336 122.769 120.400 0.054 0.000 2.511 152 K HA 0.025 4.346 4.320 0.002 0.000 0.280 152 K C 0.482 177.113 176.600 0.052 0.000 1.008 152 K CA 1.353 57.668 56.287 0.048 0.000 1.050 152 K CB -0.200 32.320 32.500 0.033 0.000 0.889 152 K HN 0.817 nan 8.250 nan 0.000 0.484 153 G N 2.586 111.418 108.800 0.052 0.000 2.259 153 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 153 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 153 G C 0.071 175.010 174.900 0.065 0.000 1.001 153 G CA 0.090 45.220 45.100 0.050 0.000 0.627 153 G HN 0.652 nan 8.290 nan 0.000 0.501 154 T N 3.294 117.904 114.554 0.093 0.000 2.814 154 T HA 0.493 4.844 4.350 0.002 0.000 0.297 154 T C 0.311 175.068 174.700 0.094 0.000 0.956 154 T CA -0.030 62.149 62.100 0.132 0.000 1.123 154 T CB 0.812 69.811 68.868 0.217 0.000 0.902 154 T HN 0.184 nan 8.240 nan 0.000 0.528 155 R N 3.951 124.483 120.500 0.053 0.000 2.230 155 R HA 0.404 4.745 4.340 0.002 0.000 0.337 155 R C -0.670 175.600 176.300 -0.049 0.000 1.063 155 R CA -0.468 55.634 56.100 0.003 0.000 0.935 155 R CB 0.143 30.432 30.300 -0.018 0.000 1.121 155 R HN 0.468 nan 8.270 nan 0.000 0.486 156 I N 2.065 122.621 120.570 -0.024 0.000 2.533 156 I HA 0.119 4.290 4.170 0.002 0.000 0.290 156 I C 1.678 177.770 176.117 -0.040 0.000 1.056 156 I CA -0.412 60.849 61.300 -0.064 0.000 1.057 156 I CB 2.022 40.022 38.000 0.000 0.000 1.240 156 I HN 0.483 nan 8.210 nan 0.000 0.423 157 T N 1.713 116.225 114.554 -0.070 0.000 2.896 157 T HA 0.336 4.687 4.350 0.002 0.000 0.263 157 T C 0.842 175.516 174.700 -0.045 0.000 1.050 157 T CA 0.830 62.896 62.100 -0.055 0.000 1.140 157 T CB 0.447 69.271 68.868 -0.074 0.000 0.877 157 T HN 0.910 nan 8.240 nan 0.000 0.457 158 G N 0.403 109.164 108.800 -0.064 0.000 2.404 158 G HA2 0.321 4.282 3.960 0.002 0.000 0.253 158 G HA3 0.321 4.282 3.960 0.002 0.000 0.253 158 G C -0.090 174.721 174.900 -0.148 0.000 1.253 158 G CA -0.233 44.831 45.100 -0.061 0.000 0.917 158 G HN 0.163 nan 8.290 nan 0.000 0.480 159 I N 0.973 121.365 120.570 -0.297 0.000 2.756 159 I HA 0.082 4.253 4.170 0.002 0.000 0.262 159 I C 1.429 177.344 176.117 -0.336 0.000 1.225 159 I CA 1.092 62.108 61.300 -0.472 0.000 1.472 159 I CB -0.127 37.174 38.000 -1.164 0.000 1.094 159 I HN 0.368 nan 8.210 nan 0.000 0.454 160 N N 0.491 119.033 118.700 -0.263 0.000 2.270 160 N HA -0.011 4.730 4.740 0.002 0.000 0.198 160 N C 0.113 175.528 175.510 -0.157 0.000 1.117 160 N CA 0.086 53.018 53.050 -0.198 0.000 0.845 160 N CB -0.274 38.108 38.487 -0.175 0.000 0.980 160 N HN 0.415 nan 8.380 nan 0.000 0.486 161 D N 1.613 121.913 120.400 -0.167 0.000 2.455 161 D HA 0.018 4.659 4.640 0.002 0.000 0.241 161 D C -1.513 174.692 176.300 -0.159 0.000 1.138 161 D CA -1.416 52.487 54.000 -0.162 0.000 0.877 161 D CB 1.971 42.658 40.800 -0.188 0.000 1.187 161 D HN -0.020 nan 8.370 nan 0.000 0.451 162 P HA -0.105 nan 4.420 nan 0.000 0.217 162 P C 1.046 178.276 177.300 -0.116 0.000 1.148 162 P CA 1.088 64.122 63.100 -0.110 0.000 0.828 162 P CB 0.194 31.836 31.700 -0.097 0.000 0.783 163 R N -1.221 119.160 120.500 -0.199 0.000 2.280 163 R HA 0.054 4.394 4.340 0.002 0.000 0.207 163 R C 1.821 178.086 176.300 -0.059 0.000 1.043 163 R CA 0.707 56.680 56.100 -0.212 0.000 1.006 163 R CB -0.397 29.537 30.300 -0.611 0.000 0.885 163 R HN 0.315 nan 8.270 nan 0.000 0.467 164 L N -0.810 120.326 121.223 -0.145 0.000 2.349 164 L HA 0.088 4.429 4.340 0.002 0.000 0.200 164 L C 2.181 179.047 176.870 -0.007 0.000 1.064 164 L CA 0.142 54.834 54.840 -0.248 0.000 0.821 164 L CB -0.192 41.611 42.059 -0.426 0.000 1.027 164 L HN -0.032 nan 8.230 nan 0.000 0.476 165 R N 0.568 121.043 120.500 -0.041 0.000 2.148 165 R HA -0.041 4.300 4.340 0.002 0.000 0.223 165 R C 0.752 177.066 176.300 0.024 0.000 1.088 165 R CA 0.719 56.817 56.100 -0.002 0.000 0.985 165 R CB -0.637 29.634 30.300 -0.048 0.000 0.880 165 R HN 0.389 nan 8.270 nan 0.000 0.451 166 N N 1.379 120.087 118.700 0.012 0.000 2.918 166 N HA 0.163 4.904 4.740 0.002 0.000 0.270 166 N C -2.476 173.041 175.510 0.012 0.000 1.536 166 N CA -1.315 51.739 53.050 0.006 0.000 0.877 166 N CB 1.027 39.508 38.487 -0.011 0.000 1.190 166 N HN -0.086 nan 8.380 nan 0.000 0.492 167 P HA 0.051 nan 4.420 nan 0.000 0.268 167 P C -0.734 176.479 177.300 -0.146 0.000 1.205 167 P CA 0.237 63.263 63.100 -0.123 0.000 0.771 167 P CB 1.385 32.741 31.700 -0.574 0.000 0.858 168 S N -1.173 114.514 115.700 -0.022 0.000 2.656 168 S HA 0.505 4.976 4.470 0.002 0.000 0.273 168 S C 0.756 175.469 174.600 0.188 0.000 1.168 168 S CA -0.061 58.184 58.200 0.076 0.000 0.817 168 S CB 0.470 63.715 63.200 0.075 0.000 1.146 168 S HN 0.333 nan 8.310 nan 0.000 0.475 169 D N -0.567 119.940 120.400 0.178 0.000 2.378 169 D HA 0.249 4.890 4.640 0.002 0.000 0.227 169 D C 1.655 178.042 176.300 0.146 0.000 1.012 169 D CA 1.152 55.258 54.000 0.176 0.000 0.905 169 D CB -0.822 40.061 40.800 0.138 0.000 0.895 169 D HN 0.879 nan 8.370 nan 0.000 0.532 170 K N -0.629 119.858 120.400 0.145 0.000 2.228 170 K HA 0.398 4.719 4.320 0.002 0.000 0.202 170 K C 0.424 177.104 176.600 0.133 0.000 1.051 170 K CA 0.474 56.831 56.287 0.117 0.000 0.960 170 K CB -0.109 32.447 32.500 0.093 0.000 0.743 170 K HN 0.558 nan 8.250 nan 0.000 0.458 171 F N 1.236 121.217 119.950 0.052 0.000 2.716 171 F HA 0.420 4.947 4.527 0.001 0.000 0.354 171 F C -1.154 174.832 175.800 0.311 0.000 1.168 171 F CA -2.032 56.012 58.000 0.073 0.000 1.045 171 F CB 1.288 40.322 39.000 0.056 0.000 1.311 171 F HN -0.119 nan 8.300 nan 0.000 0.477 172 I N 7.124 127.801 120.570 0.179 0.000 2.342 172 I HA 0.209 4.380 4.170 0.002 0.000 0.291 172 I C -0.477 175.604 176.117 -0.060 0.000 1.010 172 I CA -0.556 60.699 61.300 -0.074 0.000 1.308 172 I CB 0.214 37.992 38.000 -0.369 0.000 1.400 172 I HN 0.564 nan 8.210 nan 0.000 0.488 173 Y N 3.942 124.257 120.300 0.024 0.000 2.576 173 Y HA 0.944 5.495 4.550 0.002 0.000 0.346 173 Y C -0.553 175.437 175.900 0.150 0.000 1.018 173 Y CA -1.164 57.006 58.100 0.116 0.000 1.050 173 Y CB 1.622 40.253 38.460 0.286 0.000 1.280 173 Y HN 0.706 nan 8.280 nan 0.000 0.474 174 A N 0.747 123.784 122.820 0.362 0.000 2.467 174 A HA 0.774 5.095 4.320 0.002 0.000 0.301 174 A C -1.112 176.711 177.584 0.400 0.000 1.126 174 A CA -0.064 52.133 52.037 0.266 0.000 0.632 174 A CB 1.211 20.343 19.000 0.220 0.000 1.331 174 A HN 1.130 nan 8.150 nan 0.000 0.482 175 T N -1.674 113.078 114.554 0.330 0.000 2.590 175 T HA 0.609 4.960 4.350 0.002 0.000 0.282 175 T C -1.393 173.509 174.700 0.336 0.000 0.989 175 T CA 0.043 62.413 62.100 0.450 0.000 1.091 175 T CB 1.143 70.224 68.868 0.355 0.000 1.460 175 T HN 1.143 nan 8.240 nan 0.000 0.499 176 V N 2.696 122.772 119.914 0.270 0.000 2.439 176 V HA 0.442 4.563 4.120 0.002 0.000 0.282 176 V C 0.250 176.496 176.094 0.253 0.000 1.039 176 V CA -0.729 61.646 62.300 0.125 0.000 0.913 176 V CB 1.288 33.028 31.823 -0.138 0.000 0.983 176 V HN 0.734 nan 8.190 nan 0.000 0.460 177 K N 3.164 123.674 120.400 0.183 0.000 2.469 177 K HA 0.142 4.462 4.320 0.002 0.000 0.274 177 K C 0.356 177.088 176.600 0.220 0.000 0.983 177 K CA 0.141 56.539 56.287 0.185 0.000 0.974 177 K CB 0.029 32.588 32.500 0.099 0.000 0.913 177 K HN 0.714 nan 8.250 nan 0.000 0.493 178 Q N -0.603 119.316 119.800 0.197 0.000 2.451 178 Q HA -0.224 4.117 4.340 0.002 0.000 0.305 178 Q C -0.524 175.614 176.000 0.230 0.000 1.345 178 Q CA 0.727 56.630 55.803 0.167 0.000 0.854 178 Q CB -1.711 27.107 28.738 0.133 0.000 1.162 178 Q HN 0.737 nan 8.270 nan 0.000 0.440 179 S N -2.391 113.441 115.700 0.219 0.000 2.745 179 S HA 0.605 5.076 4.470 0.002 0.000 0.306 179 S C 1.162 175.756 174.600 -0.009 0.000 1.137 179 S CA -0.250 58.056 58.200 0.177 0.000 0.900 179 S CB 1.664 65.044 63.200 0.299 0.000 1.176 179 S HN 0.391 nan 8.310 nan 0.000 0.520 180 S N -0.012 115.582 115.700 -0.177 0.000 2.442 180 S HA -0.083 4.388 4.470 0.002 0.000 0.236 180 S C 1.670 176.045 174.600 -0.376 0.000 1.007 180 S CA 1.012 58.999 58.200 -0.354 0.000 0.965 180 S CB -0.991 61.926 63.200 -0.471 0.000 0.773 180 S HN 0.604 nan 8.310 nan 0.000 0.504 181 V N 2.861 122.702 119.914 -0.122 0.000 2.407 181 V HA -0.179 3.942 4.120 0.002 0.000 0.248 181 V C 2.784 178.807 176.094 -0.118 0.000 1.055 181 V CA 2.096 64.416 62.300 0.034 0.000 1.049 181 V CB -0.850 31.051 31.823 0.129 0.000 0.662 181 V HN 0.612 nan 8.190 nan 0.000 0.455 182 D N 0.530 120.791 120.400 -0.232 0.000 2.084 182 D HA -0.184 4.457 4.640 0.002 0.000 0.194 182 D C 2.082 178.127 176.300 -0.426 0.000 0.990 182 D CA 1.728 55.335 54.000 -0.655 0.000 0.826 182 D CB -0.106 40.509 40.800 -0.308 0.000 0.971 182 D HN 0.439 nan 8.370 nan 0.000 0.453 183 I N -0.253 120.145 120.570 -0.288 0.000 2.151 183 I HA -0.324 3.847 4.170 0.002 0.000 0.243 183 I C 2.449 178.446 176.117 -0.199 0.000 1.080 183 I CA 1.209 62.357 61.300 -0.254 0.000 1.339 183 I CB -0.534 37.278 38.000 -0.313 0.000 1.039 183 I HN 0.112 nan 8.210 nan 0.000 0.409 184 Y N -0.481 119.694 120.300 -0.208 0.000 2.145 184 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 184 Y C 2.392 178.230 175.900 -0.103 0.000 1.145 184 Y CA 0.868 58.728 58.100 -0.401 0.000 1.148 184 Y CB -0.293 37.624 38.460 -0.904 0.000 0.981 184 Y HN 0.001 nan 8.280 nan 0.000 0.507 185 F N -0.066 119.859 119.950 -0.042 0.000 2.365 185 F HA -0.089 4.439 4.527 0.001 0.000 0.300 185 F C 1.930 177.749 175.800 0.032 0.000 1.090 185 F CA 1.010 59.056 58.000 0.076 0.000 1.408 185 F CB -0.442 38.643 39.000 0.142 0.000 1.060 185 F HN -0.060 nan 8.300 nan 0.000 0.534 186 R N -0.432 120.121 120.500 0.089 0.000 2.313 186 R HA 0.053 4.394 4.340 0.002 0.000 0.199 186 R C 1.708 178.049 176.300 0.067 0.000 0.958 186 R CA 0.160 56.292 56.100 0.053 0.000 1.047 186 R CB -0.078 30.205 30.300 -0.028 0.000 0.955 186 R HN 0.213 nan 8.270 nan 0.000 0.481 187 R N 0.151 120.705 120.500 0.090 0.000 2.276 187 R HA 0.035 4.376 4.340 0.002 0.000 0.196 187 R C 0.755 177.117 176.300 0.103 0.000 0.961 187 R CA 0.592 56.752 56.100 0.100 0.000 1.024 187 R CB 0.579 30.959 30.300 0.134 0.000 0.940 187 R HN 0.085 nan 8.270 nan 0.000 0.480 188 Q N -0.389 119.473 119.800 0.102 0.000 2.356 188 Q HA 0.562 4.902 4.340 0.002 0.000 0.270 188 Q C 0.928 176.970 176.000 0.070 0.000 1.058 188 Q CA 0.201 56.048 55.803 0.073 0.000 0.802 188 Q CB 1.184 29.955 28.738 0.053 0.000 1.303 188 Q HN 0.081 nan 8.270 nan 0.000 0.444 189 V N 0.940 120.887 119.914 0.055 0.000 2.287 189 V HA -0.106 4.015 4.120 0.002 0.000 0.248 189 V C 2.210 178.345 176.094 0.068 0.000 1.053 189 V CA 3.778 66.113 62.300 0.059 0.000 1.027 189 V CB -1.339 30.509 31.823 0.042 0.000 0.646 189 V HN 1.126 nan 8.190 nan 0.000 0.447 190 E N 0.226 120.454 120.200 0.046 0.000 2.047 190 E HA -0.128 4.223 4.350 0.002 0.000 0.191 190 E C 2.089 178.740 176.600 0.085 0.000 0.987 190 E CA 1.343 57.772 56.400 0.048 0.000 0.799 190 E CB -0.653 29.051 29.700 0.006 0.000 0.752 190 E HN 0.753 nan 8.360 nan 0.000 0.449 191 L N 0.201 121.457 121.223 0.055 0.000 2.201 191 L HA -0.053 4.288 4.340 0.002 0.000 0.212 191 L C 3.274 180.331 176.870 0.312 0.000 1.105 191 L CA 1.218 56.108 54.840 0.084 0.000 0.775 191 L CB -0.514 41.437 42.059 -0.180 0.000 0.913 191 L HN 0.490 nan 8.230 nan 0.000 0.440 192 S N 0.076 115.915 115.700 0.232 0.000 2.368 192 S HA -0.192 4.279 4.470 0.002 0.000 0.225 192 S C 2.091 176.860 174.600 0.282 0.000 1.030 192 S CA 2.280 60.636 58.200 0.260 0.000 0.999 192 S CB -0.622 62.676 63.200 0.163 0.000 0.844 192 S HN 0.314 nan 8.310 nan 0.000 0.459 193 T N 1.818 116.504 114.554 0.220 0.000 2.674 193 T HA -0.065 4.286 4.350 0.002 0.000 0.265 193 T C 2.015 176.877 174.700 0.270 0.000 1.039 193 T CA 1.659 63.878 62.100 0.199 0.000 1.150 193 T CB -0.323 68.632 68.868 0.144 0.000 0.864 193 T HN 0.497 nan 8.240 nan 0.000 0.427 194 M N -0.264 119.540 119.600 0.340 0.000 2.108 194 M HA -0.129 4.352 4.480 0.002 0.000 0.261 194 M C 2.136 178.737 176.300 0.502 0.000 1.066 194 M CA 1.712 57.295 55.300 0.471 0.000 1.107 194 M CB -0.438 32.508 32.600 0.577 0.000 1.356 194 M HN 0.231 nan 8.290 nan 0.000 0.406 195 Y N 0.786 121.341 120.300 0.424 0.000 2.352 195 Y HA -0.208 4.342 4.550 0.001 0.000 0.292 195 Y C 2.670 178.672 175.900 0.169 0.000 1.136 195 Y CA 2.003 60.279 58.100 0.294 0.000 1.227 195 Y CB -0.478 38.159 38.460 0.296 0.000 0.991 195 Y HN 0.206 nan 8.280 nan 0.000 0.545 196 R N -0.627 120.004 120.500 0.218 0.000 2.092 196 R HA -0.176 4.165 4.340 0.002 0.000 0.231 196 R C 2.049 178.358 176.300 0.015 0.000 1.119 196 R CA 1.986 58.148 56.100 0.103 0.000 0.970 196 R CB -1.970 28.410 30.300 0.134 0.000 0.864 196 R HN 0.686 nan 8.270 nan 0.000 0.440 197 H N 0.154 119.213 119.070 -0.019 0.000 2.326 197 H HA 0.081 4.638 4.556 0.001 0.000 0.301 197 H C 2.156 177.383 175.328 -0.167 0.000 1.081 197 H CA 2.299 58.303 56.048 -0.073 0.000 1.334 197 H CB -0.148 29.591 29.762 -0.038 0.000 1.385 197 H HN 0.433 nan 8.280 nan 0.000 0.504 198 M N 0.050 119.500 119.600 -0.250 0.000 2.159 198 M HA -0.119 4.362 4.480 0.002 0.000 0.263 198 M C 2.591 178.628 176.300 -0.438 0.000 1.063 198 M CA 1.951 57.030 55.300 -0.368 0.000 1.110 198 M CB -0.333 32.052 32.600 -0.359 0.000 1.374 198 M HN 0.595 nan 8.290 nan 0.000 0.411 199 E N 1.286 121.190 120.200 -0.493 0.000 2.187 199 E HA -0.246 4.105 4.350 0.002 0.000 0.199 199 E C 2.069 178.464 176.600 -0.342 0.000 1.004 199 E CA 2.298 58.469 56.400 -0.383 0.000 0.813 199 E CB -1.266 28.295 29.700 -0.231 0.000 0.736 199 E HN 0.719 nan 8.360 nan 0.000 0.468 200 K N 0.116 120.246 120.400 -0.450 0.000 2.486 200 K HA -0.027 4.294 4.320 0.002 0.000 0.194 200 K C 1.608 177.717 176.600 -0.818 0.000 1.033 200 K CA 1.248 57.166 56.287 -0.614 0.000 1.004 200 K CB -0.401 31.656 32.500 -0.738 0.000 0.798 200 K HN 0.787 nan 8.250 nan 0.000 0.495 201 H N -1.192 117.683 119.070 -0.325 0.000 3.398 201 H HA 0.173 4.730 4.556 0.002 0.000 0.260 201 H C -0.336 174.815 175.328 -0.295 0.000 1.189 201 H CA -0.736 55.127 56.048 -0.308 0.000 1.145 201 H CB 0.324 29.925 29.762 -0.269 0.000 1.599 201 H HN 0.274 nan 8.280 nan 0.000 0.615 202 N N 1.492 120.097 118.700 -0.159 0.000 2.395 202 N HA -0.056 4.685 4.740 0.002 0.000 0.246 202 N C -0.238 175.164 175.510 -0.181 0.000 1.246 202 N CA 0.646 53.655 53.050 -0.068 0.000 0.879 202 N CB 0.504 38.945 38.487 -0.076 0.000 1.098 202 N HN 0.138 nan 8.380 nan 0.000 0.444 203 Y N 0.352 120.587 120.300 -0.108 0.000 2.432 203 Y HA 0.191 4.742 4.550 0.002 0.000 0.322 203 Y C 1.703 177.546 175.900 -0.094 0.000 1.246 203 Y CA -0.631 57.386 58.100 -0.138 0.000 1.268 203 Y CB 0.866 39.177 38.460 -0.249 0.000 1.276 203 Y HN 0.420 nan 8.280 nan 0.000 0.499 204 E N 0.268 120.498 120.200 0.051 0.000 2.230 204 E HA 0.010 4.361 4.350 0.002 0.000 0.192 204 E C -0.050 176.581 176.600 0.051 0.000 0.987 204 E CA 0.677 57.100 56.400 0.037 0.000 0.841 204 E CB 0.070 29.777 29.700 0.013 0.000 0.783 204 E HN 0.504 nan 8.360 nan 0.000 0.481 205 S N -1.887 113.824 115.700 0.018 0.000 2.579 205 S HA 0.640 5.110 4.470 0.002 0.000 0.272 205 S C 0.671 175.153 174.600 -0.196 0.000 1.141 205 S CA -0.283 57.904 58.200 -0.022 0.000 0.843 205 S CB 1.827 65.034 63.200 0.012 0.000 1.122 205 S HN -0.035 nan 8.310 nan 0.000 0.468 206 A N 1.665 124.345 122.820 -0.235 0.000 1.902 206 A HA 0.248 4.569 4.320 0.002 0.000 0.217 206 A C 2.323 179.678 177.584 -0.382 0.000 1.181 206 A CA 1.981 53.753 52.037 -0.441 0.000 0.623 206 A CB -1.609 17.251 19.000 -0.234 0.000 0.818 206 A HN 1.606 nan 8.150 nan 0.000 0.443 207 A N -0.026 122.671 122.820 -0.206 0.000 1.908 207 A HA -0.226 4.095 4.320 0.002 0.000 0.218 207 A C 1.916 179.374 177.584 -0.209 0.000 1.181 207 A CA 1.819 53.767 52.037 -0.148 0.000 0.627 207 A CB -0.578 18.405 19.000 -0.029 0.000 0.818 207 A HN 0.660 nan 8.150 nan 0.000 0.445 208 E N -0.400 119.673 120.200 -0.212 0.000 2.106 208 E HA -0.051 4.300 4.350 0.002 0.000 0.192 208 E C 2.305 178.569 176.600 -0.560 0.000 0.984 208 E CA 0.855 57.131 56.400 -0.207 0.000 0.806 208 E CB -0.275 29.425 29.700 0.000 0.000 0.750 208 E HN 0.630 nan 8.360 nan 0.000 0.458 209 A N 1.164 123.411 122.820 -0.956 0.000 1.898 209 A HA -0.148 4.173 4.320 0.002 0.000 0.216 209 A C 2.175 179.092 177.584 -1.110 0.000 1.181 209 A CA 0.986 52.043 52.037 -1.633 0.000 0.620 209 A CB -0.532 17.151 19.000 -2.196 0.000 0.819 209 A HN 0.120 nan 8.150 nan 0.000 0.442 210 I N -0.771 119.324 120.570 -0.792 0.000 2.226 210 I HA -0.281 3.889 4.170 0.002 0.000 0.245 210 I C 2.734 178.695 176.117 -0.260 0.000 1.100 210 I CA 1.761 62.846 61.300 -0.359 0.000 1.374 210 I CB -0.257 37.657 38.000 -0.143 0.000 1.057 210 I HN 0.378 nan 8.210 nan 0.000 0.413 211 Q N 1.275 120.921 119.800 -0.257 0.000 2.124 211 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 211 Q C 2.172 178.059 176.000 -0.188 0.000 0.977 211 Q CA 2.150 57.854 55.803 -0.165 0.000 0.850 211 Q CB -0.335 28.332 28.738 -0.119 0.000 0.901 211 Q HN 0.497 nan 8.270 nan 0.000 0.429 212 A N -0.674 121.965 122.820 -0.303 0.000 1.940 212 A HA -0.134 4.187 4.320 0.002 0.000 0.219 212 A C 2.237 179.680 177.584 -0.236 0.000 1.176 212 A CA 1.652 53.526 52.037 -0.272 0.000 0.631 212 A CB -0.732 18.006 19.000 -0.437 0.000 0.814 212 A HN 0.277 nan 8.150 nan 0.000 0.446 213 V N 0.035 119.799 119.914 -0.250 0.000 2.358 213 V HA -0.242 3.879 4.120 0.002 0.000 0.246 213 V C 2.594 178.634 176.094 -0.090 0.000 1.047 213 V CA 2.076 64.286 62.300 -0.151 0.000 1.035 213 V CB -0.808 30.965 31.823 -0.083 0.000 0.658 213 V HN 0.532 nan 8.190 nan 0.000 0.452 214 R N 0.319 120.770 120.500 -0.082 0.000 2.096 214 R HA -0.141 4.200 4.340 0.002 0.000 0.235 214 R C 1.571 177.846 176.300 -0.043 0.000 1.127 214 R CA 1.568 57.640 56.100 -0.046 0.000 0.968 214 R CB -0.395 29.881 30.300 -0.040 0.000 0.861 214 R HN 0.510 nan 8.270 nan 0.000 0.440 215 D N 0.327 120.688 120.400 -0.064 0.000 2.336 215 D HA 0.004 4.645 4.640 0.002 0.000 0.229 215 D C -0.042 176.223 176.300 -0.057 0.000 1.061 215 D CA 0.191 54.160 54.000 -0.052 0.000 0.875 215 D CB -0.057 40.711 40.800 -0.053 0.000 0.904 215 D HN 0.132 nan 8.370 nan 0.000 0.525 216 N N 0.340 118.996 118.700 -0.073 0.000 2.741 216 N HA -0.199 4.541 4.740 0.002 0.000 0.250 216 N C 0.693 176.100 175.510 -0.172 0.000 1.115 216 N CA 0.585 53.586 53.050 -0.082 0.000 0.724 216 N CB -0.963 37.519 38.487 -0.007 0.000 1.090 216 N HN 0.412 nan 8.380 nan 0.000 0.558 217 K N -0.497 119.782 120.400 -0.201 0.000 2.348 217 K HA 0.163 4.484 4.320 0.002 0.000 0.194 217 K C 0.362 176.764 176.600 -0.331 0.000 1.052 217 K CA 0.179 56.340 56.287 -0.209 0.000 1.004 217 K CB 0.597 33.040 32.500 -0.095 0.000 0.873 217 K HN 0.071 nan 8.250 nan 0.000 0.523 218 L N 0.487 121.483 121.223 -0.379 0.000 2.409 218 L HA 0.273 4.614 4.340 0.002 0.000 0.272 218 L C 0.320 176.914 176.870 -0.459 0.000 0.980 218 L CA -0.372 54.234 54.840 -0.391 0.000 0.826 218 L CB 1.270 43.169 42.059 -0.267 0.000 1.268 218 L HN 0.040 nan 8.230 nan 0.000 0.407 219 H N 3.878 122.768 119.070 -0.300 0.000 2.482 219 H HA 0.489 5.045 4.556 0.001 0.000 0.286 219 H C 0.053 175.217 175.328 -0.274 0.000 1.017 219 H CA 0.781 56.553 56.048 -0.461 0.000 1.322 219 H CB 0.484 29.553 29.762 -1.156 0.000 1.426 219 H HN 0.569 nan 8.280 nan 0.000 0.546 220 A N 0.715 123.529 122.820 -0.011 0.000 2.517 220 A HA 0.411 4.732 4.320 0.002 0.000 0.297 220 A C -1.913 175.859 177.584 0.312 0.000 1.050 220 A CA -0.595 51.574 52.037 0.221 0.000 0.694 220 A CB 1.506 20.739 19.000 0.389 0.000 1.277 220 A HN 0.079 nan 8.150 nan 0.000 0.400 221 F N 3.579 123.596 119.950 0.112 0.000 2.460 221 F HA 0.681 5.208 4.527 0.001 0.000 0.341 221 F C -0.876 175.045 175.800 0.201 0.000 1.130 221 F CA -1.630 56.424 58.000 0.090 0.000 0.962 221 F CB 0.841 39.812 39.000 -0.049 0.000 1.171 221 F HN 0.448 nan 8.300 nan 0.000 0.436 222 I N 6.914 127.543 120.570 0.098 0.000 2.325 222 I HA 0.234 4.405 4.170 0.002 0.000 0.291 222 I C -0.462 175.570 176.117 -0.143 0.000 1.019 222 I CA -0.013 61.337 61.300 0.084 0.000 1.302 222 I CB 0.644 38.842 38.000 0.331 0.000 1.401 222 I HN 0.655 nan 8.210 nan 0.000 0.485 223 W N 5.018 126.024 121.300 -0.491 0.000 2.826 223 W HA 0.184 4.845 4.660 0.001 0.000 0.410 223 W C -1.294 175.055 176.519 -0.283 0.000 1.128 223 W CA -0.726 56.305 57.345 -0.523 0.000 1.176 223 W CB 1.553 30.384 29.460 -1.049 0.000 1.475 223 W HN 0.244 nan 8.180 nan 0.000 0.588 224 D N 1.643 121.614 120.400 -0.714 0.000 2.450 224 D HA 0.010 4.651 4.640 0.002 0.000 0.247 224 D C 1.514 177.714 176.300 -0.166 0.000 1.162 224 D CA 0.920 54.629 54.000 -0.485 0.000 0.879 224 D CB 1.638 42.117 40.800 -0.534 0.000 1.163 224 D HN 0.375 nan 8.370 nan 0.000 0.472 225 S N 2.166 117.773 115.700 -0.153 0.000 2.402 225 S HA -0.175 4.296 4.470 0.002 0.000 0.229 225 S C 1.899 176.522 174.600 0.039 0.000 1.021 225 S CA 0.789 58.958 58.200 -0.051 0.000 0.974 225 S CB -0.097 63.049 63.200 -0.091 0.000 0.800 225 S HN 0.502 nan 8.310 nan 0.000 0.484 226 A N 1.289 124.123 122.820 0.023 0.000 1.940 226 A HA 0.058 4.379 4.320 0.002 0.000 0.219 226 A C 2.372 180.174 177.584 0.363 0.000 1.176 226 A CA 1.745 53.897 52.037 0.192 0.000 0.631 226 A CB -0.919 18.214 19.000 0.222 0.000 0.814 226 A HN 0.475 nan 8.150 nan 0.000 0.446 227 V N -0.258 119.871 119.914 0.358 0.000 2.379 227 V HA -0.123 3.998 4.120 0.002 0.000 0.243 227 V C 2.493 178.820 176.094 0.390 0.000 1.035 227 V CA 1.469 64.029 62.300 0.434 0.000 1.035 227 V CB -0.619 31.495 31.823 0.486 0.000 0.673 227 V HN 0.544 nan 8.190 nan 0.000 0.457 228 L N -0.168 121.238 121.223 0.305 0.000 2.083 228 L HA -0.170 4.171 4.340 0.002 0.000 0.209 228 L C 2.540 179.520 176.870 0.184 0.000 1.083 228 L CA 1.640 56.625 54.840 0.242 0.000 0.752 228 L CB -0.620 41.541 42.059 0.170 0.000 0.899 228 L HN 0.416 nan 8.230 nan 0.000 0.433 229 E N -0.409 119.894 120.200 0.172 0.000 2.150 229 E HA -0.222 4.129 4.350 0.002 0.000 0.193 229 E C 1.975 178.668 176.600 0.154 0.000 0.985 229 E CA 1.053 57.533 56.400 0.134 0.000 0.814 229 E CB -0.092 29.678 29.700 0.117 0.000 0.752 229 E HN 0.370 nan 8.360 nan 0.000 0.466 230 F N 2.459 122.468 119.950 0.098 0.000 2.084 230 F HA -0.150 4.377 4.527 -0.001 0.000 0.296 230 F C 2.158 178.009 175.800 0.085 0.000 1.111 230 F CA 1.338 59.391 58.000 0.088 0.000 1.224 230 F CB 0.018 39.078 39.000 0.101 0.000 0.991 230 F HN -0.159 nan 8.300 nan 0.000 0.471 231 E N 0.726 120.957 120.200 0.051 0.000 2.070 231 E HA -0.248 4.103 4.350 0.002 0.000 0.197 231 E C 2.387 178.925 176.600 -0.104 0.000 1.004 231 E CA 1.406 57.776 56.400 -0.050 0.000 0.805 231 E CB -0.909 28.874 29.700 0.138 0.000 0.744 231 E HN 0.505 nan 8.360 nan 0.000 0.451 232 A N 1.412 124.218 122.820 -0.023 0.000 1.969 232 A HA -0.156 4.165 4.320 0.002 0.000 0.218 232 A C 2.362 179.901 177.584 -0.076 0.000 1.169 232 A CA 1.980 54.004 52.037 -0.021 0.000 0.635 232 A CB -0.481 18.536 19.000 0.029 0.000 0.810 232 A HN 0.331 nan 8.150 nan 0.000 0.445 233 S N -1.284 114.340 115.700 -0.127 0.000 2.481 233 S HA -0.088 4.383 4.470 0.002 0.000 0.231 233 S C 1.581 176.043 174.600 -0.229 0.000 0.996 233 S CA 1.048 59.157 58.200 -0.151 0.000 0.942 233 S CB -0.133 62.987 63.200 -0.134 0.000 0.768 233 S HN 0.534 nan 8.310 nan 0.000 0.520 234 Q N 0.778 120.380 119.800 -0.331 0.000 2.396 234 Q HA 0.321 4.662 4.340 0.002 0.000 0.209 234 Q C -0.221 175.687 176.000 -0.153 0.000 0.906 234 Q CA 0.577 56.198 55.803 -0.304 0.000 0.927 234 Q CB 0.280 28.728 28.738 -0.484 0.000 1.069 234 Q HN 0.612 nan 8.270 nan 0.000 0.523 235 K N 0.228 120.559 120.400 -0.116 0.000 2.559 235 K HA 0.276 4.597 4.320 0.002 0.000 0.249 235 K C 0.230 176.806 176.600 -0.039 0.000 0.958 235 K CA -0.334 55.919 56.287 -0.057 0.000 0.901 235 K CB 1.451 33.928 32.500 -0.039 0.000 1.124 235 K HN -0.082 nan 8.250 nan 0.000 0.437 236 c N 1.249 119.831 118.600 -0.029 0.000 2.422 236 c HA -0.101 4.470 4.570 0.002 0.000 0.286 236 c C 1.693 175.781 174.090 -0.004 0.000 1.412 236 c CA 0.675 56.994 56.329 -0.017 0.000 1.786 236 c CB -0.876 41.626 42.510 -0.013 0.000 1.835 236 c HN 0.848 nan 8.230 nan 0.000 0.533 237 D N 0.094 120.493 120.400 -0.001 0.000 2.350 237 D HA 0.061 4.702 4.640 0.002 0.000 0.213 237 D C 0.437 176.747 176.300 0.017 0.000 1.031 237 D CA 0.407 54.412 54.000 0.009 0.000 0.861 237 D CB -0.004 40.801 40.800 0.008 0.000 0.926 237 D HN 0.398 nan 8.370 nan 0.000 0.520 238 L N 1.120 122.351 121.223 0.013 0.000 2.346 238 L HA 0.530 4.871 4.340 0.002 0.000 0.276 238 L C -0.204 176.685 176.870 0.032 0.000 1.006 238 L CA -1.196 53.661 54.840 0.028 0.000 0.817 238 L CB 2.281 44.356 42.059 0.027 0.000 1.272 238 L HN -0.119 nan 8.230 nan 0.000 0.421 239 V N -1.006 118.939 119.914 0.052 0.000 3.130 239 V HA 0.809 4.930 4.120 0.002 0.000 0.310 239 V C -0.220 175.919 176.094 0.074 0.000 1.158 239 V CA -0.603 61.728 62.300 0.052 0.000 1.029 239 V CB 1.960 33.812 31.823 0.048 0.000 1.057 239 V HN 0.797 nan 8.190 nan 0.000 0.436 240 T N -0.764 113.831 114.554 0.069 0.000 2.945 240 T HA 0.797 5.148 4.350 0.002 0.000 0.286 240 T C -0.190 174.556 174.700 0.077 0.000 1.025 240 T CA -0.316 61.833 62.100 0.083 0.000 1.039 240 T CB 1.660 70.574 68.868 0.076 0.000 1.068 240 T HN 1.402 nan 8.240 nan 0.000 0.497 241 T N -0.325 114.283 114.554 0.090 0.000 2.894 241 T HA 0.665 5.016 4.350 0.002 0.000 0.309 241 T C -0.094 174.658 174.700 0.086 0.000 1.208 241 T CA 0.810 62.956 62.100 0.077 0.000 1.016 241 T CB 0.773 69.686 68.868 0.076 0.000 1.192 241 T HN 2.056 nan 8.240 nan 0.000 0.491 242 G N 0.925 109.761 108.800 0.059 0.000 2.746 242 G HA2 0.382 4.343 3.960 0.002 0.000 0.685 242 G HA3 0.382 4.343 3.960 0.002 0.000 0.685 242 G C -0.372 174.572 174.900 0.074 0.000 1.350 242 G CA 0.228 45.362 45.100 0.058 0.000 0.837 242 G HN 1.240 nan 8.290 nan 0.000 0.564 243 E N 0.227 120.466 120.200 0.064 0.000 2.373 243 E HA 0.626 4.977 4.350 0.002 0.000 0.263 243 E C 0.595 177.280 176.600 0.143 0.000 1.073 243 E CA -0.182 56.255 56.400 0.063 0.000 0.894 243 E CB 0.752 30.466 29.700 0.023 0.000 1.008 243 E HN 1.225 nan 8.360 nan 0.000 0.420 244 L N 1.402 122.668 121.223 0.072 0.000 2.426 244 L HA 0.477 4.818 4.340 0.002 0.000 0.271 244 L C 0.059 176.968 176.870 0.065 0.000 1.169 244 L CA 0.474 55.327 54.840 0.020 0.000 0.836 244 L CB -0.147 41.868 42.059 -0.073 0.000 1.112 244 L HN 0.707 nan 8.230 nan 0.000 0.465 245 F N -0.053 119.835 119.950 -0.103 0.000 2.620 245 F HA 0.625 5.153 4.527 0.002 0.000 0.320 245 F C -0.129 175.574 175.800 -0.162 0.000 1.069 245 F CA -1.724 56.148 58.000 -0.212 0.000 0.953 245 F CB 0.692 39.517 39.000 -0.292 0.000 1.322 245 F HN 0.324 nan 8.300 nan 0.000 0.479 246 F N 0.352 120.186 119.950 -0.194 0.000 2.983 246 F HA -0.210 4.317 4.527 0.001 0.000 0.288 246 F C 0.665 176.214 175.800 -0.418 0.000 0.980 246 F CA 0.031 57.749 58.000 -0.469 0.000 0.965 246 F CB -0.703 37.766 39.000 -0.885 0.000 0.967 246 F HN 0.555 nan 8.300 nan 0.000 0.800 247 R N 1.037 121.456 120.500 -0.134 0.000 2.640 247 R HA 0.358 4.699 4.340 0.002 0.000 0.270 247 R C 0.517 176.754 176.300 -0.105 0.000 1.024 247 R CA 0.965 56.984 56.100 -0.136 0.000 1.085 247 R CB 0.850 31.084 30.300 -0.110 0.000 0.963 247 R HN 0.414 nan 8.270 nan 0.000 0.426 248 S N 0.056 115.672 115.700 -0.141 0.000 2.636 248 S HA 0.671 5.142 4.470 0.002 0.000 0.268 248 S C -0.609 173.851 174.600 -0.233 0.000 1.159 248 S CA -0.816 57.308 58.200 -0.127 0.000 0.815 248 S CB 1.862 65.026 63.200 -0.059 0.000 1.130 248 S HN 0.670 nan 8.310 nan 0.000 0.471 249 G N -0.401 108.254 108.800 -0.242 0.000 2.537 249 G HA2 0.695 4.656 3.960 0.002 0.000 0.308 249 G HA3 0.695 4.656 3.960 0.002 0.000 0.308 249 G C -1.424 173.245 174.900 -0.386 0.000 1.237 249 G CA -1.023 43.856 45.100 -0.369 0.000 0.968 249 G HN 0.573 nan 8.290 nan 0.000 0.481 250 F N 0.174 119.745 119.950 -0.630 0.000 2.404 250 F HA 0.617 5.145 4.527 0.001 0.000 0.339 250 F C 0.980 176.300 175.800 -0.800 0.000 1.105 250 F CA -0.583 56.940 58.000 -0.795 0.000 1.087 250 F CB 2.404 40.644 39.000 -1.268 0.000 1.143 250 F HN 0.628 nan 8.300 nan 0.000 0.491 251 G N 3.036 111.783 108.800 -0.089 0.000 2.642 251 G HA2 0.571 4.532 3.960 0.002 0.000 0.293 251 G HA3 0.571 4.532 3.960 0.002 0.000 0.293 251 G C -1.314 173.871 174.900 0.474 0.000 1.341 251 G CA -0.808 44.424 45.100 0.221 0.000 0.916 251 G HN 0.321 nan 8.290 nan 0.000 0.474 252 I N 1.013 121.851 120.570 0.446 0.000 2.529 252 I HA 0.365 4.536 4.170 0.002 0.000 0.284 252 I C 1.080 177.294 176.117 0.161 0.000 1.082 252 I CA -0.170 61.286 61.300 0.261 0.000 1.406 252 I CB 0.758 38.852 38.000 0.158 0.000 1.405 252 I HN 0.479 nan 8.210 nan 0.000 0.548 253 G N 6.572 115.376 108.800 0.007 0.000 2.379 253 G HA2 0.708 4.669 3.960 0.002 0.000 0.327 253 G HA3 0.708 4.669 3.960 0.002 0.000 0.327 253 G C -0.681 174.126 174.900 -0.155 0.000 1.145 253 G CA -0.523 44.453 45.100 -0.208 0.000 0.905 253 G HN 0.502 nan 8.290 nan 0.000 0.466 254 M N 0.681 120.183 119.600 -0.163 0.000 2.618 254 M HA 0.453 4.934 4.480 0.002 0.000 0.281 254 M C 0.205 176.459 176.300 -0.077 0.000 1.267 254 M CA -0.797 54.480 55.300 -0.037 0.000 0.845 254 M CB 2.804 35.461 32.600 0.095 0.000 1.732 254 M HN 0.392 nan 8.290 nan 0.000 0.461 255 R N 1.025 121.518 120.500 -0.012 0.000 2.774 255 R HA 0.249 4.590 4.340 0.002 0.000 0.269 255 R C -0.250 176.018 176.300 -0.053 0.000 1.068 255 R CA -0.475 55.597 56.100 -0.047 0.000 1.180 255 R CB 0.451 30.741 30.300 -0.017 0.000 1.077 255 R HN 0.395 nan 8.270 nan 0.000 0.513 256 K N 2.257 122.619 120.400 -0.063 0.000 2.527 256 K HA -0.124 4.197 4.320 0.002 0.000 0.278 256 K C -0.164 176.403 176.600 -0.055 0.000 0.981 256 K CA 0.836 57.090 56.287 -0.056 0.000 1.009 256 K CB 0.104 32.571 32.500 -0.054 0.000 0.895 256 K HN 0.675 nan 8.250 nan 0.000 0.493 257 D N 0.085 120.456 120.400 -0.048 0.000 2.837 257 D HA -0.173 4.468 4.640 0.002 0.000 0.230 257 D C -0.183 176.062 176.300 -0.091 0.000 1.152 257 D CA 0.873 54.838 54.000 -0.058 0.000 0.736 257 D CB -0.965 39.800 40.800 -0.059 0.000 1.084 257 D HN 0.463 nan 8.370 nan 0.000 0.429 258 S N 0.945 116.597 115.700 -0.081 0.000 2.549 258 S HA 0.266 4.737 4.470 0.002 0.000 0.279 258 S C -0.726 173.773 174.600 -0.168 0.000 1.321 258 S CA -1.009 57.106 58.200 -0.143 0.000 1.054 258 S CB 1.468 64.670 63.200 0.003 0.000 0.899 258 S HN -0.014 nan 8.310 nan 0.000 0.497 259 P HA 0.023 nan 4.420 nan 0.000 0.237 259 P C 0.750 177.944 177.300 -0.176 0.000 1.178 259 P CA 0.532 63.459 63.100 -0.289 0.000 0.766 259 P CB 0.048 31.506 31.700 -0.404 0.000 0.876 260 W N 0.811 122.094 121.300 -0.029 0.000 2.737 260 W HA 0.189 4.851 4.660 0.002 0.000 0.262 260 W C 2.114 178.634 176.519 0.001 0.000 1.282 260 W CA 0.040 57.371 57.345 -0.023 0.000 1.386 260 W CB -0.828 28.589 29.460 -0.072 0.000 1.099 260 W HN 0.090 nan 8.180 nan 0.000 0.621 261 K N 1.191 121.712 120.400 0.202 0.000 2.015 261 K HA -0.342 3.979 4.320 0.002 0.000 0.216 261 K C 2.106 178.783 176.600 0.128 0.000 1.052 261 K CA 2.478 58.851 56.287 0.143 0.000 0.937 261 K CB -0.252 32.303 32.500 0.092 0.000 0.719 261 K HN -0.083 nan 8.250 nan 0.000 0.446 262 Q N 0.989 120.850 119.800 0.102 0.000 2.030 262 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 262 Q C 1.680 177.742 176.000 0.103 0.000 0.986 262 Q CA 2.237 58.093 55.803 0.090 0.000 0.843 262 Q CB -0.289 28.488 28.738 0.065 0.000 0.904 262 Q HN 0.380 nan 8.270 nan 0.000 0.420 263 N N -0.709 118.065 118.700 0.122 0.000 2.244 263 N HA -0.095 4.646 4.740 0.002 0.000 0.183 263 N C 1.679 177.264 175.510 0.125 0.000 1.016 263 N CA 1.259 54.383 53.050 0.124 0.000 0.866 263 N CB -0.182 38.397 38.487 0.152 0.000 0.980 263 N HN 0.147 nan 8.380 nan 0.000 0.430 264 V N 0.695 120.696 119.914 0.145 0.000 2.307 264 V HA -0.153 3.968 4.120 0.002 0.000 0.245 264 V C 2.236 178.401 176.094 0.118 0.000 1.045 264 V CA 1.478 63.854 62.300 0.126 0.000 1.024 264 V CB -0.638 31.262 31.823 0.128 0.000 0.651 264 V HN 0.249 nan 8.190 nan 0.000 0.449 265 S N -0.106 115.671 115.700 0.129 0.000 2.399 265 S HA -0.166 4.305 4.470 0.002 0.000 0.231 265 S C 1.858 176.531 174.600 0.122 0.000 1.022 265 S CA 1.553 59.835 58.200 0.136 0.000 0.983 265 S CB -0.377 62.902 63.200 0.132 0.000 0.803 265 S HN 0.425 nan 8.310 nan 0.000 0.480 266 L N 1.392 122.675 121.223 0.100 0.000 2.046 266 L HA -0.041 4.300 4.340 0.002 0.000 0.208 266 L C 2.454 179.366 176.870 0.069 0.000 1.077 266 L CA 1.833 56.723 54.840 0.083 0.000 0.747 266 L CB -0.905 41.196 42.059 0.070 0.000 0.896 266 L HN 0.279 nan 8.230 nan 0.000 0.432 267 S N -0.766 114.966 115.700 0.054 0.000 2.368 267 S HA -0.155 4.316 4.470 0.002 0.000 0.225 267 S C 2.063 176.673 174.600 0.016 0.000 1.030 267 S CA 1.549 59.755 58.200 0.010 0.000 0.999 267 S CB -0.428 62.764 63.200 -0.014 0.000 0.844 267 S HN 0.473 nan 8.310 nan 0.000 0.459 268 I N 1.175 121.781 120.570 0.060 0.000 2.226 268 I HA -0.154 4.017 4.170 0.002 0.000 0.245 268 I C 2.365 178.555 176.117 0.121 0.000 1.100 268 I CA 0.941 62.282 61.300 0.069 0.000 1.374 268 I CB -0.382 37.710 38.000 0.153 0.000 1.057 268 I HN 0.353 nan 8.210 nan 0.000 0.413 269 L N 1.002 122.335 121.223 0.184 0.000 1.989 269 L HA -0.216 4.125 4.340 0.002 0.000 0.211 269 L C 2.420 179.398 176.870 0.180 0.000 1.071 269 L CA 1.979 56.958 54.840 0.231 0.000 0.749 269 L CB -0.703 41.454 42.059 0.163 0.000 0.890 269 L HN 0.015 nan 8.230 nan 0.000 0.431 270 K N -0.264 120.199 120.400 0.104 0.000 2.063 270 K HA -0.073 4.248 4.320 0.002 0.000 0.208 270 K C 2.209 178.860 176.600 0.084 0.000 1.048 270 K CA 1.563 57.894 56.287 0.075 0.000 0.928 270 K CB -0.765 31.749 32.500 0.024 0.000 0.713 270 K HN 0.404 nan 8.250 nan 0.000 0.442 271 S N 0.383 116.117 115.700 0.057 0.000 2.419 271 S HA -0.106 4.365 4.470 0.002 0.000 0.233 271 S C 1.672 176.356 174.600 0.140 0.000 1.016 271 S CA 0.787 59.050 58.200 0.106 0.000 0.974 271 S CB -0.223 63.043 63.200 0.110 0.000 0.786 271 S HN 0.330 nan 8.310 nan 0.000 0.492 272 H N 1.179 120.357 119.070 0.182 0.000 2.470 272 H HA 0.112 4.668 4.556 0.001 0.000 0.289 272 H C 1.909 177.326 175.328 0.148 0.000 1.033 272 H CA 0.948 57.105 56.048 0.182 0.000 1.331 272 H CB 0.061 29.938 29.762 0.192 0.000 1.414 272 H HN 0.567 nan 8.280 nan 0.000 0.545 273 E N 0.694 121.039 120.200 0.241 0.000 2.170 273 E HA -0.088 4.263 4.350 0.002 0.000 0.191 273 E C 1.214 177.893 176.600 0.131 0.000 0.981 273 E CA 0.858 57.356 56.400 0.163 0.000 0.830 273 E CB 0.093 29.868 29.700 0.125 0.000 0.775 273 E HN 0.479 nan 8.360 nan 0.000 0.470 274 N N -0.577 118.202 118.700 0.132 0.000 2.235 274 N HA 0.084 4.825 4.740 0.002 0.000 0.209 274 N C 0.986 176.573 175.510 0.128 0.000 1.122 274 N CA 0.657 53.774 53.050 0.113 0.000 0.845 274 N CB 0.983 39.525 38.487 0.091 0.000 1.004 274 N HN 0.159 nan 8.380 nan 0.000 0.499 275 G N -0.142 108.745 108.800 0.144 0.000 2.195 275 G HA2 -0.373 3.588 3.960 0.002 0.000 0.246 275 G HA3 -0.373 3.588 3.960 0.002 0.000 0.246 275 G C 0.478 175.453 174.900 0.124 0.000 0.984 275 G CA 0.252 45.425 45.100 0.123 0.000 0.633 275 G HN 0.342 nan 8.290 nan 0.000 0.525 276 F N 0.682 120.643 119.950 0.017 0.000 2.102 276 F HA 0.163 4.691 4.527 0.002 0.000 0.298 276 F C 2.573 178.352 175.800 -0.034 0.000 1.105 276 F CA 2.732 60.720 58.000 -0.021 0.000 1.239 276 F CB -0.201 38.772 39.000 -0.046 0.000 0.991 276 F HN 0.202 nan 8.300 nan 0.000 0.474 277 M N 0.539 120.153 119.600 0.023 0.000 2.117 277 M HA -0.161 4.320 4.480 0.002 0.000 0.262 277 M C 2.077 178.383 176.300 0.011 0.000 1.065 277 M CA 1.718 56.996 55.300 -0.037 0.000 1.114 277 M CB -0.574 32.090 32.600 0.106 0.000 1.361 277 M HN 0.180 nan 8.290 nan 0.000 0.408 278 E N 0.164 120.408 120.200 0.073 0.000 2.110 278 E HA -0.190 4.161 4.350 0.002 0.000 0.193 278 E C 1.435 178.046 176.600 0.020 0.000 0.988 278 E CA 1.695 58.152 56.400 0.095 0.000 0.804 278 E CB -0.310 29.453 29.700 0.105 0.000 0.745 278 E HN 0.461 nan 8.360 nan 0.000 0.458 279 D N -0.218 120.134 120.400 -0.080 0.000 2.178 279 D HA -0.107 4.534 4.640 0.002 0.000 0.202 279 D C 1.939 178.123 176.300 -0.193 0.000 0.974 279 D CA 0.689 54.608 54.000 -0.134 0.000 0.841 279 D CB -0.134 40.562 40.800 -0.172 0.000 0.953 279 D HN 0.267 nan 8.370 nan 0.000 0.478 280 L N 0.681 121.715 121.223 -0.315 0.000 2.083 280 L HA -0.161 4.180 4.340 0.002 0.000 0.209 280 L C 1.879 178.829 176.870 0.133 0.000 1.083 280 L CA 0.960 55.641 54.840 -0.265 0.000 0.752 280 L CB -0.246 41.299 42.059 -0.858 0.000 0.899 280 L HN -0.066 nan 8.230 nan 0.000 0.433 281 D N 0.337 120.871 120.400 0.224 0.000 2.144 281 D HA -0.146 4.495 4.640 0.002 0.000 0.200 281 D C 2.119 178.556 176.300 0.228 0.000 0.978 281 D CA 1.151 55.349 54.000 0.330 0.000 0.833 281 D CB 0.013 40.990 40.800 0.295 0.000 0.961 281 D HN 0.274 nan 8.370 nan 0.000 0.470 282 K N -0.223 120.246 120.400 0.116 0.000 2.365 282 K HA 0.006 4.327 4.320 0.002 0.000 0.199 282 K C 1.764 178.361 176.600 -0.005 0.000 1.045 282 K CA 0.743 57.083 56.287 0.087 0.000 0.962 282 K CB 0.222 32.744 32.500 0.036 0.000 0.759 282 K HN 0.039 nan 8.250 nan 0.000 0.469 283 T N -0.811 113.648 114.554 -0.158 0.000 2.983 283 T HA -0.019 4.332 4.350 0.002 0.000 0.250 283 T C 0.983 175.213 174.700 -0.783 0.000 1.037 283 T CA 0.692 62.457 62.100 -0.558 0.000 1.142 283 T CB -0.007 68.409 68.868 -0.752 0.000 0.876 283 T HN 0.370 nan 8.240 nan 0.000 0.455 284 W N 0.025 121.317 121.300 -0.014 0.000 2.940 284 W HA 0.382 5.047 4.660 0.008 0.000 0.297 284 W C 1.654 178.325 176.519 0.253 0.000 1.149 284 W CA -0.322 57.059 57.345 0.059 0.000 1.564 284 W CB 0.426 29.915 29.460 0.049 0.000 1.010 284 W HN -0.049 nan 8.180 nan 0.000 0.578 285 V N -0.365 119.870 119.914 0.535 0.000 2.950 285 V HA 0.222 4.343 4.120 0.002 0.000 0.231 285 V C 0.605 176.986 176.094 0.477 0.000 1.205 285 V CA 0.344 62.924 62.300 0.467 0.000 1.239 285 V CB -0.021 31.977 31.823 0.291 0.000 1.050 285 V HN -0.236 nan 8.190 nan 0.000 0.498 286 R N 0.452 121.179 120.500 0.378 0.000 2.287 286 R HA 0.422 4.763 4.340 0.002 0.000 0.316 286 R C -0.445 176.008 176.300 0.256 0.000 1.050 286 R CA -0.104 56.125 56.100 0.215 0.000 0.983 286 R CB 0.628 31.026 30.300 0.163 0.000 1.140 286 R HN 0.729 nan 8.270 nan 0.000 0.528 287 Y N -0.549 119.816 120.300 0.108 0.000 2.673 287 Y HA 0.187 4.736 4.550 -0.002 0.000 0.289 287 Y C -0.286 175.643 175.900 0.049 0.000 0.975 287 Y CA -0.689 57.447 58.100 0.059 0.000 1.163 287 Y CB 0.548 39.026 38.460 0.031 0.000 1.425 287 Y HN 0.350 nan 8.280 nan 0.000 0.588 288 Q N -0.336 119.284 119.800 -0.300 0.000 2.630 288 Q HA 0.455 4.796 4.340 0.002 0.000 0.295 288 Q C -1.313 174.585 176.000 -0.169 0.000 0.944 288 Q CA -1.122 54.589 55.803 -0.153 0.000 0.766 288 Q CB 1.994 30.680 28.738 -0.086 0.000 1.471 288 Q HN -0.027 nan 8.270 nan 0.000 0.416 289 E N 0.623 120.770 120.200 -0.089 0.000 2.342 289 E HA 0.274 4.625 4.350 0.002 0.000 0.257 289 E C 0.027 176.573 176.600 -0.091 0.000 1.150 289 E CA -0.381 55.972 56.400 -0.078 0.000 0.926 289 E CB 0.875 30.552 29.700 -0.039 0.000 1.074 289 E HN 0.802 nan 8.360 nan 0.000 0.449 290 c N 1.044 119.596 118.600 -0.081 0.000 2.637 290 c HA 0.609 5.180 4.570 0.002 0.000 0.418 290 c C 0.146 174.209 174.090 -0.044 0.000 1.319 290 c CA -0.541 55.741 56.329 -0.078 0.000 1.949 290 c CB -0.640 41.829 42.510 -0.068 0.000 2.639 290 c HN 0.787 nan 8.230 nan 0.000 0.594 291 D N 0.000 120.379 120.400 -0.035 0.000 6.856 291 D HA 0.000 4.641 4.640 0.002 0.000 0.175 291 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 291 D CB 0.000 40.801 40.800 0.002 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683