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 2yvv_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRVQFKRMKA AEWARSDVIL LESEIGFETD TGFARAGDGH NRFSDLGYIS DATA SEQUENCE PLDYNLLTNK PNIDGLATKV ETAQKLQQKA DKETVYTKAE SKQELDKKLN DATA SEQUENCE LKGGVMTGQL KFKPAATVAY SSSTGGAVNI DLSSTRGAGV VVYSDNDTSD DATA SEQUENCE GPLMSLRTGK ETFNQSALFV DYKGTTNAVN IAMRQPTTPN FSSALNITSG DATA SEQUENCE NENGSAMQLR GSEKALGTLK ITHENPSIGA DYDKNAAALS IDIVKKTNGA DATA SEQUENCE GTAAQGIYIN STSGTTGKLL RIRNLSDDKF YVKSDGGFYA KETSQIDGNL DATA SEQUENCE KLKDPTANDH AATKAYVDKA ISELKKLILK KH 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.844 176.870 -0.043 0.000 1.165 7 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 7 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 8 R N 2.076 122.543 120.500 -0.055 0.000 2.247 8 R HA 0.674 5.012 4.340 -0.003 0.000 0.329 8 R C -0.720 175.513 176.300 -0.112 0.000 1.014 8 R CA -0.651 55.410 56.100 -0.065 0.000 0.907 8 R CB 1.667 31.936 30.300 -0.051 0.000 1.146 8 R HN 0.312 nan 8.270 nan 0.000 0.499 9 V N 3.926 123.748 119.914 -0.153 0.000 2.530 9 V HA 0.128 4.247 4.120 -0.003 0.000 0.282 9 V C 0.309 176.151 176.094 -0.420 0.000 1.048 9 V CA -0.123 61.994 62.300 -0.305 0.000 0.997 9 V CB 1.337 32.935 31.823 -0.374 0.000 0.987 9 V HN 0.695 nan 8.190 nan 0.000 0.477 10 Q N 2.680 122.210 119.800 -0.450 0.000 2.351 10 Q HA 0.656 4.994 4.340 -0.003 0.000 0.273 10 Q C -1.524 174.161 176.000 -0.525 0.000 1.077 10 Q CA -0.530 55.038 55.803 -0.392 0.000 0.843 10 Q CB 2.670 31.322 28.738 -0.144 0.000 1.367 10 Q HN 0.633 nan 8.270 nan 0.000 0.449 11 F N 0.225 120.194 119.950 0.032 0.000 2.556 11 F HA 0.405 4.930 4.527 -0.003 0.000 0.327 11 F C 0.199 176.103 175.800 0.173 0.000 1.059 11 F CA -1.165 56.900 58.000 0.108 0.000 0.953 11 F CB 1.025 40.110 39.000 0.140 0.000 1.227 11 F HN 0.237 nan 8.300 nan 0.000 0.478 12 K N 2.111 122.757 120.400 0.411 0.000 2.530 12 K HA 0.075 4.393 4.320 -0.003 0.000 0.280 12 K C -0.446 176.448 176.600 0.490 0.000 1.004 12 K CA 0.503 57.009 56.287 0.365 0.000 1.071 12 K CB 0.236 32.998 32.500 0.435 0.000 0.876 12 K HN 0.734 nan 8.250 nan 0.000 0.487 13 R N 3.414 124.080 120.500 0.277 0.000 2.629 13 R HA 0.606 4.944 4.340 -0.003 0.000 0.266 13 R C -0.933 175.322 176.300 -0.075 0.000 1.051 13 R CA -1.012 55.278 56.100 0.316 0.000 0.895 13 R CB 1.206 31.775 30.300 0.449 0.000 1.246 13 R HN 0.675 nan 8.270 nan 0.000 0.459 14 M N -0.739 118.749 119.600 -0.186 0.000 3.493 14 M HA 0.449 4.928 4.480 -0.003 0.000 0.300 14 M C -1.689 174.470 176.300 -0.235 0.000 1.288 14 M CA -1.311 53.772 55.300 -0.362 0.000 0.867 14 M CB 1.508 33.677 32.600 -0.718 0.000 1.735 14 M HN 0.440 nan 8.290 nan 0.000 0.518 15 K N 0.458 120.737 120.400 -0.202 0.000 2.168 15 K HA 0.544 4.862 4.320 -0.003 0.000 0.258 15 K C 1.064 177.671 176.600 0.012 0.000 1.010 15 K CA 0.418 56.657 56.287 -0.080 0.000 0.929 15 K CB 1.368 33.825 32.500 -0.072 0.000 0.998 15 K HN 0.709 nan 8.250 nan 0.000 0.479 16 A N 2.054 124.925 122.820 0.085 0.000 1.892 16 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 16 A C 2.141 179.814 177.584 0.147 0.000 1.188 16 A CA 2.377 54.520 52.037 0.177 0.000 0.631 16 A CB -0.848 18.240 19.000 0.147 0.000 0.822 16 A HN 0.828 nan 8.150 nan 0.000 0.447 17 A N -0.405 122.456 122.820 0.069 0.000 2.015 17 A HA -0.102 4.217 4.320 -0.003 0.000 0.219 17 A C 1.853 179.450 177.584 0.021 0.000 1.163 17 A CA 1.510 53.578 52.037 0.051 0.000 0.646 17 A CB -0.422 18.593 19.000 0.025 0.000 0.806 17 A HN 0.700 nan 8.150 nan 0.000 0.448 18 E N -1.467 118.709 120.200 -0.040 0.000 2.076 18 E HA -0.167 4.182 4.350 -0.003 0.000 0.190 18 E C 1.741 178.256 176.600 -0.141 0.000 0.979 18 E CA 0.753 57.079 56.400 -0.124 0.000 0.807 18 E CB -0.275 29.291 29.700 -0.223 0.000 0.761 18 E HN 0.830 nan 8.360 nan 0.000 0.454 19 W N 1.656 122.855 121.300 -0.168 0.000 2.318 19 W HA -0.234 4.424 4.660 -0.003 0.000 0.313 19 W C 2.684 179.174 176.519 -0.047 0.000 1.221 19 W CA 1.110 58.319 57.345 -0.226 0.000 1.266 19 W CB -0.271 28.857 29.460 -0.554 0.000 1.150 19 W HN 0.092 nan 8.180 nan 0.000 0.496 20 A N 0.769 123.738 122.820 0.249 0.000 2.093 20 A HA -0.243 4.075 4.320 -0.003 0.000 0.222 20 A C 1.806 179.468 177.584 0.129 0.000 1.162 20 A CA 2.102 54.248 52.037 0.182 0.000 0.655 20 A CB -0.736 18.340 19.000 0.127 0.000 0.805 20 A HN 0.529 nan 8.150 nan 0.000 0.461 21 R N -1.290 119.267 120.500 0.096 0.000 2.616 21 R HA 0.329 4.667 4.340 -0.003 0.000 0.427 21 R C -0.008 176.323 176.300 0.052 0.000 1.030 21 R CA 0.389 56.528 56.100 0.064 0.000 1.133 21 R CB -0.379 29.940 30.300 0.032 0.000 1.444 21 R HN 0.193 nan 8.270 nan 0.000 0.578 22 S N 1.298 117.049 115.700 0.084 0.000 2.617 22 S HA 0.089 4.558 4.470 -0.003 0.000 0.269 22 S C 0.479 175.150 174.600 0.119 0.000 1.292 22 S CA -0.301 57.939 58.200 0.067 0.000 1.010 22 S CB 1.198 64.426 63.200 0.047 0.000 0.944 22 S HN 0.497 nan 8.310 nan 0.000 0.536 23 D N 2.097 122.551 120.400 0.090 0.000 2.431 23 D HA 0.062 4.700 4.640 -0.003 0.000 0.213 23 D C 0.063 176.431 176.300 0.113 0.000 1.130 23 D CA -0.129 53.927 54.000 0.093 0.000 0.834 23 D CB -0.329 40.506 40.800 0.059 0.000 0.985 23 D HN 0.264 nan 8.370 nan 0.000 0.504 24 V N 2.148 122.152 119.914 0.149 0.000 2.540 24 V HA 0.014 4.133 4.120 -0.003 0.000 0.297 24 V C 0.498 176.719 176.094 0.212 0.000 1.024 24 V CA 0.003 62.413 62.300 0.183 0.000 1.105 24 V CB 0.850 32.825 31.823 0.253 0.000 0.938 24 V HN 0.169 nan 8.190 nan 0.000 0.482 25 I N 6.477 127.138 120.570 0.153 0.000 2.328 25 I HA 0.311 4.480 4.170 -0.003 0.000 0.287 25 I C 0.242 176.429 176.117 0.116 0.000 1.012 25 I CA -0.443 60.928 61.300 0.118 0.000 1.195 25 I CB 1.038 39.087 38.000 0.082 0.000 1.350 25 I HN 0.432 nan 8.210 nan 0.000 0.464 26 L N 6.034 127.324 121.223 0.111 0.000 2.490 26 L HA 0.122 4.461 4.340 -0.003 0.000 0.274 26 L C 0.669 177.565 176.870 0.042 0.000 1.201 26 L CA -0.143 54.752 54.840 0.091 0.000 0.869 26 L CB 0.390 42.476 42.059 0.046 0.000 1.123 26 L HN 0.368 nan 8.230 nan 0.000 0.484 27 L N 2.284 123.543 121.223 0.059 0.000 2.479 27 L HA 0.036 4.374 4.340 -0.003 0.000 0.270 27 L C 0.947 177.826 176.870 0.015 0.000 1.236 27 L CA -0.018 54.847 54.840 0.042 0.000 0.823 27 L CB 0.070 42.162 42.059 0.055 0.000 1.098 27 L HN 0.618 nan 8.230 nan 0.000 0.500 28 E N 0.759 120.966 120.200 0.012 0.000 2.480 28 E HA -0.080 4.268 4.350 -0.003 0.000 0.258 28 E C 0.817 177.417 176.600 -0.001 0.000 0.984 28 E CA 0.783 57.179 56.400 -0.005 0.000 0.930 28 E CB 0.340 30.045 29.700 0.008 0.000 0.936 28 E HN 0.751 nan 8.360 nan 0.000 0.466 29 S N 2.413 118.100 115.700 -0.022 0.000 2.929 29 S HA -0.317 4.151 4.470 -0.003 0.000 0.271 29 S C 0.182 174.788 174.600 0.010 0.000 1.295 29 S CA 1.449 59.641 58.200 -0.014 0.000 1.277 29 S CB -1.389 61.813 63.200 0.003 0.000 1.557 29 S HN 0.752 nan 8.310 nan 0.000 0.666 30 E N 1.294 121.512 120.200 0.031 0.000 2.366 30 E HA 0.398 4.747 4.350 -0.003 0.000 0.266 30 E C 0.078 176.714 176.600 0.061 0.000 1.015 30 E CA -0.180 56.272 56.400 0.086 0.000 0.906 30 E CB 0.285 30.053 29.700 0.112 0.000 0.979 30 E HN 0.634 nan 8.360 nan 0.000 0.443 31 I N 3.530 124.144 120.570 0.072 0.000 2.474 31 I HA 0.263 4.431 4.170 -0.003 0.000 0.287 31 I C 0.755 176.918 176.117 0.077 0.000 1.048 31 I CA -0.081 61.165 61.300 -0.089 0.000 1.383 31 I CB 1.389 39.074 38.000 -0.525 0.000 1.412 31 I HN 0.523 nan 8.210 nan 0.000 0.531 32 G N 5.338 114.200 108.800 0.104 0.000 2.482 32 G HA2 0.597 4.556 3.960 -0.003 0.000 0.317 32 G HA3 0.597 4.556 3.960 -0.003 0.000 0.317 32 G C -1.730 173.393 174.900 0.371 0.000 1.241 32 G CA -0.325 44.963 45.100 0.313 0.000 0.967 32 G HN 0.344 nan 8.290 nan 0.000 0.482 33 F N 0.920 121.058 119.950 0.312 0.000 2.467 33 F HA 0.485 5.011 4.527 -0.003 0.000 0.336 33 F C 0.090 176.112 175.800 0.370 0.000 1.123 33 F CA -1.158 57.004 58.000 0.270 0.000 0.964 33 F CB 2.012 41.156 39.000 0.241 0.000 1.136 33 F HN 0.436 nan 8.300 nan 0.000 0.447 34 E N 3.761 123.708 120.200 -0.422 0.000 2.052 34 E HA 0.108 4.456 4.350 -0.003 0.000 0.283 34 E C 0.920 177.083 176.600 -0.730 0.000 1.071 34 E CA 0.132 56.362 56.400 -0.284 0.000 0.851 34 E CB 0.821 30.477 29.700 -0.073 0.000 1.066 34 E HN 0.787 nan 8.360 nan 0.000 0.396 35 T N -0.076 114.253 114.554 -0.374 0.000 2.849 35 T HA -0.197 4.152 4.350 -0.003 0.000 0.270 35 T C 1.144 175.748 174.700 -0.159 0.000 1.066 35 T CA 1.456 63.442 62.100 -0.190 0.000 1.130 35 T CB -0.044 68.848 68.868 0.041 0.000 0.864 35 T HN 0.463 nan 8.240 nan 0.000 0.481 36 D N 1.153 121.447 120.400 -0.175 0.000 2.367 36 D HA -0.011 4.627 4.640 -0.003 0.000 0.207 36 D C 1.827 177.989 176.300 -0.229 0.000 1.034 36 D CA 1.026 54.941 54.000 -0.142 0.000 0.861 36 D CB -0.411 40.337 40.800 -0.086 0.000 0.943 36 D HN 0.638 nan 8.370 nan 0.000 0.515 37 T N -4.488 109.838 114.554 -0.379 0.000 3.000 37 T HA 0.393 4.741 4.350 -0.003 0.000 0.248 37 T C 1.821 175.973 174.700 -0.914 0.000 1.034 37 T CA 0.701 62.391 62.100 -0.685 0.000 1.060 37 T CB 0.484 68.868 68.868 -0.805 0.000 0.983 37 T HN 0.265 nan 8.240 nan 0.000 0.482 38 G N 1.342 109.765 108.800 -0.628 0.000 2.199 38 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.254 38 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.254 38 G C -0.169 174.675 174.900 -0.092 0.000 0.982 38 G CA -0.064 44.858 45.100 -0.297 0.000 0.632 38 G HN 0.504 nan 8.290 nan 0.000 0.529 39 F N 1.718 121.589 119.950 -0.132 0.000 2.399 39 F HA 0.741 5.266 4.527 -0.003 0.000 0.342 39 F C 0.824 176.671 175.800 0.078 0.000 1.106 39 F CA -1.064 56.948 58.000 0.020 0.000 1.196 39 F CB 1.053 40.098 39.000 0.074 0.000 1.163 39 F HN 0.347 nan 8.300 nan 0.000 0.547 40 A N 4.363 127.423 122.820 0.399 0.000 2.294 40 A HA 0.927 5.246 4.320 -0.003 0.000 0.330 40 A C -0.211 177.448 177.584 0.126 0.000 1.133 40 A CA -0.806 51.395 52.037 0.273 0.000 0.836 40 A CB 1.144 20.241 19.000 0.161 0.000 1.190 40 A HN 0.816 nan 8.150 nan 0.000 0.492 41 R N -0.598 119.851 120.500 -0.085 0.000 2.740 41 R HA 0.680 5.019 4.340 -0.003 0.000 0.273 41 R C -0.997 175.104 176.300 -0.331 0.000 0.998 41 R CA -0.641 55.229 56.100 -0.383 0.000 0.900 41 R CB 2.495 32.188 30.300 -1.012 0.000 1.223 41 R HN 0.881 nan 8.270 nan 0.000 0.466 42 A N 0.657 123.295 122.820 -0.303 0.000 2.350 42 A HA 0.727 5.046 4.320 -0.003 0.000 0.324 42 A C 0.009 177.454 177.584 -0.231 0.000 1.118 42 A CA -0.599 51.314 52.037 -0.207 0.000 0.783 42 A CB 1.486 20.403 19.000 -0.138 0.000 1.236 42 A HN 0.750 nan 8.150 nan 0.000 0.457 43 G N 0.262 108.969 108.800 -0.156 0.000 2.544 43 G HA2 0.376 4.335 3.960 -0.003 0.000 0.242 43 G HA3 0.376 4.335 3.960 -0.003 0.000 0.242 43 G C 0.114 174.924 174.900 -0.150 0.000 1.247 43 G CA 0.439 45.450 45.100 -0.148 0.000 0.840 43 G HN 0.822 nan 8.290 nan 0.000 0.578 44 D N -1.372 118.901 120.400 -0.210 0.000 2.407 44 D HA 0.226 4.865 4.640 -0.003 0.000 0.208 44 D C 1.559 177.775 176.300 -0.140 0.000 1.083 44 D CA 0.699 54.574 54.000 -0.209 0.000 0.844 44 D CB 0.177 40.776 40.800 -0.335 0.000 0.967 44 D HN 1.031 nan 8.370 nan 0.000 0.506 45 G N 0.440 109.171 108.800 -0.114 0.000 2.213 45 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.236 45 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.236 45 G C 0.838 175.782 174.900 0.074 0.000 0.991 45 G CA 0.706 45.812 45.100 0.012 0.000 0.629 45 G HN 0.668 nan 8.290 nan 0.000 0.517 46 H N -1.934 117.134 119.070 -0.003 0.000 2.312 46 H HA 0.391 4.945 4.556 -0.003 0.000 0.215 46 H C 0.887 176.216 175.328 0.002 0.000 0.870 46 H CA 0.039 56.088 56.048 0.002 0.000 0.982 46 H CB -0.234 29.526 29.762 -0.003 0.000 1.330 46 H HN 0.187 nan 8.280 nan 0.000 0.399 47 N N 2.504 121.016 118.700 -0.314 0.000 2.492 47 N HA 0.056 4.795 4.740 -0.003 0.000 0.260 47 N C -0.163 175.305 175.510 -0.069 0.000 1.215 47 N CA 0.002 52.971 53.050 -0.135 0.000 0.923 47 N CB 0.916 39.264 38.487 -0.231 0.000 1.092 47 N HN 0.341 nan 8.380 nan 0.000 0.448 48 R N 1.092 121.595 120.500 0.005 0.000 2.738 48 R HA -0.028 4.311 4.340 -0.003 0.000 0.268 48 R C 1.356 177.678 176.300 0.037 0.000 1.062 48 R CA -0.234 55.907 56.100 0.069 0.000 1.158 48 R CB 0.279 30.640 30.300 0.101 0.000 1.046 48 R HN 0.568 nan 8.270 nan 0.000 0.493 49 F N 1.627 121.561 119.950 -0.027 0.000 2.063 49 F HA -0.316 4.209 4.527 -0.003 0.000 0.298 49 F C 2.210 177.901 175.800 -0.181 0.000 1.109 49 F CA 2.479 60.374 58.000 -0.175 0.000 1.212 49 F CB -0.121 38.752 39.000 -0.211 0.000 0.973 49 F HN 0.519 nan 8.300 nan 0.000 0.480 50 S N -0.734 115.061 115.700 0.157 0.000 2.493 50 S HA -0.184 4.284 4.470 -0.003 0.000 0.243 50 S C 1.130 175.674 174.600 -0.093 0.000 0.991 50 S CA 1.291 59.520 58.200 0.049 0.000 0.957 50 S CB -0.387 62.874 63.200 0.102 0.000 0.756 50 S HN 0.496 nan 8.310 nan 0.000 0.521 51 D N 0.695 121.019 120.400 -0.127 0.000 2.369 51 D HA 0.271 4.909 4.640 -0.003 0.000 0.211 51 D C 0.271 176.429 176.300 -0.237 0.000 1.077 51 D CA 0.047 53.961 54.000 -0.145 0.000 0.842 51 D CB 0.206 40.959 40.800 -0.078 0.000 0.947 51 D HN 0.374 nan 8.370 nan 0.000 0.509 52 L N 0.563 121.561 121.223 -0.375 0.000 2.418 52 L HA 0.423 4.762 4.340 -0.003 0.000 0.265 52 L C 1.259 177.832 176.870 -0.495 0.000 1.143 52 L CA -0.575 53.995 54.840 -0.451 0.000 0.809 52 L CB 1.044 42.728 42.059 -0.625 0.000 1.124 52 L HN -0.147 nan 8.230 nan 0.000 0.456 53 G N -0.121 108.434 108.800 -0.408 0.000 2.462 53 G HA2 0.422 4.381 3.960 -0.003 0.000 0.319 53 G HA3 0.422 4.381 3.960 -0.003 0.000 0.319 53 G C -0.991 173.639 174.900 -0.451 0.000 1.171 53 G CA -0.438 44.416 45.100 -0.409 0.000 0.920 53 G HN 0.296 nan 8.290 nan 0.000 0.499 54 Y N -0.283 119.890 120.300 -0.212 0.000 2.511 54 Y HA 0.053 4.601 4.550 -0.003 0.000 0.347 54 Y C 2.055 177.853 175.900 -0.169 0.000 1.257 54 Y CA 0.167 58.142 58.100 -0.209 0.000 1.469 54 Y CB 0.630 38.948 38.460 -0.236 0.000 1.353 54 Y HN 0.474 nan 8.280 nan 0.000 0.617 55 I N -1.440 119.150 120.570 0.033 0.000 3.550 55 I HA 0.150 4.318 4.170 -0.003 0.000 0.295 55 I C 0.349 176.455 176.117 -0.017 0.000 1.291 55 I CA 0.658 61.944 61.300 -0.023 0.000 1.298 55 I CB -0.114 37.865 38.000 -0.034 0.000 1.026 55 I HN 0.264 nan 8.210 nan 0.000 0.491 56 S N 0.919 116.615 115.700 -0.007 0.000 2.537 56 S HA 0.598 5.067 4.470 -0.003 0.000 0.270 56 S C -2.688 171.893 174.600 -0.032 0.000 1.142 56 S CA -0.937 57.246 58.200 -0.028 0.000 0.870 56 S CB 1.401 64.576 63.200 -0.041 0.000 1.112 56 S HN 0.028 nan 8.310 nan 0.000 0.466 57 P HA 0.294 nan 4.420 nan 0.000 0.266 57 P C -0.858 176.417 177.300 -0.042 0.000 1.195 57 P CA -0.318 62.763 63.100 -0.031 0.000 0.768 57 P CB 0.279 31.960 31.700 -0.031 0.000 0.838 58 L N 2.554 123.761 121.223 -0.026 0.000 3.059 58 L HA 0.283 4.622 4.340 -0.003 0.000 0.298 58 L C -0.452 176.420 176.870 0.004 0.000 1.304 58 L CA -0.027 54.797 54.840 -0.027 0.000 0.855 58 L CB -0.337 41.708 42.059 -0.022 0.000 1.266 58 L HN 0.288 nan 8.230 nan 0.000 0.572 59 D N -1.643 118.762 120.400 0.009 0.000 2.481 59 D HA 0.045 4.684 4.640 -0.003 0.000 0.246 59 D C 0.936 177.269 176.300 0.055 0.000 1.109 59 D CA -0.498 53.524 54.000 0.037 0.000 0.845 59 D CB 1.154 41.964 40.800 0.016 0.000 1.160 59 D HN 0.183 nan 8.370 nan 0.000 0.534 60 Y N 4.828 125.116 120.300 -0.021 0.000 2.181 60 Y HA -0.258 4.290 4.550 -0.003 0.000 0.284 60 Y C 1.390 177.280 175.900 -0.017 0.000 1.179 60 Y CA 1.846 59.935 58.100 -0.019 0.000 1.179 60 Y CB 0.042 38.493 38.460 -0.016 0.000 0.973 60 Y HN 0.426 nan 8.280 nan 0.000 0.519 61 N N 0.250 118.968 118.700 0.030 0.000 2.520 61 N HA -0.090 4.649 4.740 -0.003 0.000 0.185 61 N C 1.318 176.771 175.510 -0.094 0.000 1.068 61 N CA 1.231 54.258 53.050 -0.038 0.000 0.911 61 N CB -0.128 38.381 38.487 0.037 0.000 0.961 61 N HN 0.466 nan 8.380 nan 0.000 0.446 62 L N 0.177 121.344 121.223 -0.092 0.000 2.585 62 L HA 0.220 4.558 4.340 -0.003 0.000 0.226 62 L C 0.742 177.545 176.870 -0.113 0.000 1.113 62 L CA -0.081 54.709 54.840 -0.083 0.000 0.876 62 L CB 0.068 42.095 42.059 -0.053 0.000 1.072 62 L HN -0.024 nan 8.230 nan 0.000 0.468 63 L N 0.256 121.371 121.223 -0.180 0.000 2.479 63 L HA 0.102 4.440 4.340 -0.003 0.000 0.270 63 L C 0.815 177.586 176.870 -0.164 0.000 1.236 63 L CA 0.213 54.940 54.840 -0.187 0.000 0.823 63 L CB 0.576 42.460 42.059 -0.291 0.000 1.098 63 L HN 0.193 nan 8.230 nan 0.000 0.500 64 T N -2.325 112.157 114.554 -0.121 0.000 2.940 64 T HA 0.330 4.679 4.350 -0.003 0.000 0.288 64 T C 0.194 174.842 174.700 -0.087 0.000 1.045 64 T CA -0.860 61.184 62.100 -0.094 0.000 1.018 64 T CB 1.417 70.248 68.868 -0.062 0.000 1.151 64 T HN 0.618 nan 8.240 nan 0.000 0.529 65 N N 0.330 118.991 118.700 -0.065 0.000 2.727 65 N HA -0.147 4.592 4.740 -0.003 0.000 0.249 65 N C -0.430 175.047 175.510 -0.056 0.000 1.048 65 N CA 0.628 53.649 53.050 -0.048 0.000 0.714 65 N CB -1.021 37.447 38.487 -0.032 0.000 0.959 65 N HN 0.692 nan 8.380 nan 0.000 0.544 66 K N 0.911 121.258 120.400 -0.090 0.000 2.469 66 K HA 0.114 4.432 4.320 -0.003 0.000 0.274 66 K C -1.450 175.148 176.600 -0.003 0.000 0.983 66 K CA -0.512 55.719 56.287 -0.093 0.000 0.974 66 K CB 0.306 32.710 32.500 -0.160 0.000 0.913 66 K HN 0.131 nan 8.250 nan 0.000 0.493 67 P HA 0.060 nan 4.420 nan 0.000 0.279 67 P C -0.791 176.551 177.300 0.070 0.000 1.252 67 P CA -0.518 62.619 63.100 0.061 0.000 0.811 67 P CB 0.479 32.226 31.700 0.079 0.000 1.035 68 N N 1.664 120.391 118.700 0.046 0.000 2.819 68 N HA 0.008 4.747 4.740 -0.003 0.000 0.284 68 N C 1.065 176.601 175.510 0.044 0.000 1.196 68 N CA -0.038 53.036 53.050 0.040 0.000 1.114 68 N CB -0.779 37.722 38.487 0.024 0.000 1.437 68 N HN 0.200 nan 8.380 nan 0.000 0.518 69 I N 0.767 121.376 120.570 0.064 0.000 2.361 69 I HA -0.180 3.988 4.170 -0.003 0.000 0.251 69 I C 1.125 177.258 176.117 0.026 0.000 1.133 69 I CA 0.968 62.295 61.300 0.045 0.000 1.413 69 I CB -0.500 37.532 38.000 0.052 0.000 1.073 69 I HN 0.401 nan 8.210 nan 0.000 0.424 70 D N 0.575 120.993 120.400 0.030 0.000 2.269 70 D HA -0.045 4.593 4.640 -0.003 0.000 0.208 70 D C 2.172 178.481 176.300 0.014 0.000 0.963 70 D CA 1.006 55.018 54.000 0.020 0.000 0.864 70 D CB -0.202 40.611 40.800 0.021 0.000 0.936 70 D HN 0.340 nan 8.370 nan 0.000 0.505 71 G N -0.158 108.651 108.800 0.015 0.000 2.744 71 G HA2 0.062 4.020 3.960 -0.003 0.000 0.211 71 G HA3 0.062 4.020 3.960 -0.003 0.000 0.211 71 G C 0.642 175.547 174.900 0.008 0.000 1.143 71 G CA -0.036 45.071 45.100 0.011 0.000 0.788 71 G HN 0.175 nan 8.290 nan 0.000 0.534 72 L N 0.840 122.068 121.223 0.008 0.000 2.357 72 L HA 0.617 4.956 4.340 -0.003 0.000 0.273 72 L C 0.581 177.452 176.870 0.001 0.000 1.080 72 L CA -1.007 53.836 54.840 0.004 0.000 0.803 72 L CB 1.699 43.761 42.059 0.004 0.000 1.174 72 L HN 0.022 nan 8.230 nan 0.000 0.443 73 A N 1.213 124.033 122.820 -0.000 0.000 2.363 73 A HA 0.522 4.841 4.320 -0.003 0.000 0.270 73 A C 0.256 177.837 177.584 -0.005 0.000 1.121 73 A CA -0.363 51.672 52.037 -0.002 0.000 0.800 73 A CB 0.356 19.355 19.000 -0.002 0.000 1.052 73 A HN 0.730 nan 8.150 nan 0.000 0.493 74 T N 0.135 114.686 114.554 -0.005 0.000 2.909 74 T HA 0.340 4.689 4.350 -0.003 0.000 0.286 74 T C 0.811 175.506 174.700 -0.007 0.000 1.002 74 T CA -0.603 61.492 62.100 -0.008 0.000 1.074 74 T CB 1.064 69.927 68.868 -0.008 0.000 0.984 74 T HN 0.644 nan 8.240 nan 0.000 0.495 75 K N 1.348 121.743 120.400 -0.008 0.000 2.063 75 K HA -0.091 4.227 4.320 -0.003 0.000 0.208 75 K C 2.161 178.757 176.600 -0.007 0.000 1.048 75 K CA 1.123 57.405 56.287 -0.007 0.000 0.928 75 K CB -0.618 31.877 32.500 -0.008 0.000 0.713 75 K HN 0.419 nan 8.250 nan 0.000 0.442 76 V N 1.789 121.699 119.914 -0.007 0.000 2.261 76 V HA -0.253 3.866 4.120 -0.003 0.000 0.246 76 V C 2.394 178.485 176.094 -0.006 0.000 1.047 76 V CA 1.911 64.207 62.300 -0.007 0.000 1.015 76 V CB -0.395 31.424 31.823 -0.007 0.000 0.642 76 V HN 0.398 nan 8.190 nan 0.000 0.446 77 E N -0.457 119.740 120.200 -0.005 0.000 2.110 77 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 77 E C 2.207 178.804 176.600 -0.004 0.000 0.988 77 E CA 1.706 58.103 56.400 -0.004 0.000 0.804 77 E CB -0.049 29.649 29.700 -0.004 0.000 0.745 77 E HN 0.632 nan 8.360 nan 0.000 0.458 78 T N 0.516 115.068 114.554 -0.004 0.000 2.708 78 T HA -0.129 4.220 4.350 -0.003 0.000 0.266 78 T C 1.874 176.572 174.700 -0.004 0.000 1.037 78 T CA 1.332 63.429 62.100 -0.004 0.000 1.146 78 T CB -0.334 68.532 68.868 -0.004 0.000 0.865 78 T HN 0.327 nan 8.240 nan 0.000 0.435 79 A N 1.534 124.351 122.820 -0.005 0.000 1.917 79 A HA -0.234 4.085 4.320 -0.003 0.000 0.219 79 A C 2.292 179.873 177.584 -0.005 0.000 1.182 79 A CA 1.769 53.803 52.037 -0.005 0.000 0.633 79 A CB -0.742 18.255 19.000 -0.006 0.000 0.819 79 A HN 0.563 nan 8.150 nan 0.000 0.448 80 Q N -0.583 119.214 119.800 -0.005 0.000 2.096 80 Q HA -0.211 4.128 4.340 -0.003 0.000 0.204 80 Q C 2.113 178.111 176.000 -0.004 0.000 0.982 80 Q CA 1.847 57.647 55.803 -0.004 0.000 0.850 80 Q CB -0.216 28.519 28.738 -0.004 0.000 0.901 80 Q HN 0.692 nan 8.270 nan 0.000 0.422 81 K N 0.448 120.846 120.400 -0.004 0.000 2.097 81 K HA -0.082 4.236 4.320 -0.003 0.000 0.205 81 K C 2.029 178.626 176.600 -0.004 0.000 1.050 81 K CA 0.814 57.099 56.287 -0.003 0.000 0.938 81 K CB -0.030 32.468 32.500 -0.003 0.000 0.718 81 K HN 0.125 nan 8.250 nan 0.000 0.442 82 L N 0.795 122.015 121.223 -0.004 0.000 2.201 82 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 82 L C 2.497 179.363 176.870 -0.006 0.000 1.105 82 L CA 1.013 55.850 54.840 -0.005 0.000 0.775 82 L CB -0.199 41.857 42.059 -0.005 0.000 0.913 82 L HN 0.244 nan 8.230 nan 0.000 0.440 83 Q N -0.297 119.500 119.800 -0.006 0.000 2.369 83 Q HA -0.186 4.153 4.340 -0.003 0.000 0.206 83 Q C 1.936 177.931 176.000 -0.007 0.000 0.963 83 Q CA 0.923 56.722 55.803 -0.007 0.000 0.894 83 Q CB 0.205 28.939 28.738 -0.006 0.000 0.965 83 Q HN 0.569 nan 8.270 nan 0.000 0.475 84 Q N -0.442 119.355 119.800 -0.006 0.000 2.424 84 Q HA 0.023 4.361 4.340 -0.003 0.000 0.204 84 Q C -0.201 175.796 176.000 -0.006 0.000 0.933 84 Q CA 0.343 56.143 55.803 -0.005 0.000 0.929 84 Q CB 0.488 29.223 28.738 -0.004 0.000 1.037 84 Q HN -0.052 nan 8.270 nan 0.000 0.511 85 K N 1.110 121.506 120.400 -0.006 0.000 2.174 85 K HA 0.418 4.736 4.320 -0.003 0.000 0.275 85 K C -0.491 176.103 176.600 -0.010 0.000 1.015 85 K CA -0.343 55.940 56.287 -0.007 0.000 0.933 85 K CB 1.104 33.600 32.500 -0.006 0.000 1.025 85 K HN 0.017 nan 8.250 nan 0.000 0.463 86 A N 3.253 126.066 122.820 -0.011 0.000 2.409 86 A HA 0.127 4.445 4.320 -0.003 0.000 0.267 86 A C -0.256 177.318 177.584 -0.018 0.000 1.127 86 A CA -0.391 51.636 52.037 -0.016 0.000 0.795 86 A CB -0.007 18.982 19.000 -0.017 0.000 1.061 86 A HN 0.590 nan 8.150 nan 0.000 0.502 87 D N 2.475 122.861 120.400 -0.023 0.000 2.389 87 D HA 0.060 4.699 4.640 -0.003 0.000 0.247 87 D C 0.971 177.253 176.300 -0.029 0.000 1.128 87 D CA 0.080 54.066 54.000 -0.023 0.000 0.884 87 D CB 1.102 41.887 40.800 -0.026 0.000 1.194 87 D HN 0.594 nan 8.370 nan 0.000 0.441 88 K N 1.522 121.909 120.400 -0.022 0.000 2.059 88 K HA -0.268 4.051 4.320 -0.003 0.000 0.212 88 K C 1.870 178.448 176.600 -0.036 0.000 1.050 88 K CA 1.898 58.173 56.287 -0.021 0.000 0.927 88 K CB 0.016 32.510 32.500 -0.011 0.000 0.714 88 K HN 0.574 nan 8.250 nan 0.000 0.447 89 E N 0.226 120.403 120.200 -0.039 0.000 2.204 89 E HA -0.127 4.221 4.350 -0.003 0.000 0.194 89 E C 1.242 177.788 176.600 -0.089 0.000 0.989 89 E CA 1.600 57.970 56.400 -0.051 0.000 0.824 89 E CB -0.195 29.484 29.700 -0.035 0.000 0.756 89 E HN 0.237 nan 8.360 nan 0.000 0.477 90 T N -1.216 113.284 114.554 -0.091 0.000 3.278 90 T HA 0.349 4.698 4.350 -0.003 0.000 0.251 90 T C 0.000 174.595 174.700 -0.175 0.000 1.039 90 T CA -0.530 61.496 62.100 -0.122 0.000 0.935 90 T CB 0.175 68.994 68.868 -0.082 0.000 1.034 90 T HN 0.017 nan 8.240 nan 0.000 0.575 91 V N 0.853 120.642 119.914 -0.208 0.000 2.924 91 V HA 0.331 4.450 4.120 -0.003 0.000 0.300 91 V C -1.530 174.451 176.094 -0.188 0.000 1.227 91 V CA -1.439 60.743 62.300 -0.196 0.000 0.954 91 V CB 1.990 33.766 31.823 -0.079 0.000 1.055 91 V HN 0.331 nan 8.190 nan 0.000 0.429 92 Y N 2.505 122.804 120.300 -0.001 0.000 2.359 92 Y HA 0.421 4.970 4.550 -0.002 0.000 0.330 92 Y C 1.417 177.316 175.900 -0.000 0.000 1.143 92 Y CA -0.220 57.879 58.100 -0.001 0.000 1.318 92 Y CB 0.968 39.427 38.460 -0.001 0.000 1.234 92 Y HN 0.808 nan 8.280 nan 0.000 0.522 93 T N -0.665 114.005 114.554 0.192 0.000 2.748 93 T HA 0.122 4.470 4.350 -0.003 0.000 0.304 93 T C 1.183 175.936 174.700 0.088 0.000 1.041 93 T CA -0.631 61.531 62.100 0.103 0.000 1.033 93 T CB 0.750 69.663 68.868 0.076 0.000 0.995 93 T HN 0.684 nan 8.240 nan 0.000 0.536 94 K N 0.651 121.082 120.400 0.051 0.000 2.063 94 K HA -0.095 4.224 4.320 -0.003 0.000 0.208 94 K C 2.670 179.279 176.600 0.015 0.000 1.048 94 K CA 1.375 57.681 56.287 0.031 0.000 0.928 94 K CB -0.677 31.835 32.500 0.021 0.000 0.713 94 K HN 0.720 nan 8.250 nan 0.000 0.442 95 A N 1.723 124.552 122.820 0.015 0.000 1.858 95 A HA -0.232 4.086 4.320 -0.003 0.000 0.216 95 A C 1.888 179.459 177.584 -0.023 0.000 1.190 95 A CA 1.760 53.796 52.037 -0.001 0.000 0.617 95 A CB -0.536 18.467 19.000 0.005 0.000 0.827 95 A HN 0.334 nan 8.150 nan 0.000 0.443 96 E N -0.087 120.103 120.200 -0.017 0.000 2.204 96 E HA -0.104 4.244 4.350 -0.003 0.000 0.195 96 E C 2.176 178.655 176.600 -0.202 0.000 0.990 96 E CA 1.083 57.424 56.400 -0.098 0.000 0.821 96 E CB -0.151 29.517 29.700 -0.054 0.000 0.750 96 E HN 0.539 nan 8.360 nan 0.000 0.477 97 S N 0.611 116.247 115.700 -0.106 0.000 2.368 97 S HA -0.150 4.318 4.470 -0.003 0.000 0.224 97 S C 1.870 176.415 174.600 -0.092 0.000 1.029 97 S CA 1.010 59.147 58.200 -0.105 0.000 0.988 97 S CB -0.041 63.157 63.200 -0.004 0.000 0.838 97 S HN 0.201 nan 8.310 nan 0.000 0.462 98 K N 1.084 121.449 120.400 -0.059 0.000 2.103 98 K HA -0.133 4.186 4.320 -0.003 0.000 0.204 98 K C 2.293 178.859 176.600 -0.057 0.000 1.052 98 K CA 1.345 57.605 56.287 -0.045 0.000 0.945 98 K CB -0.178 32.306 32.500 -0.026 0.000 0.722 98 K HN 0.305 nan 8.250 nan 0.000 0.443 99 Q N 0.718 120.474 119.800 -0.072 0.000 2.096 99 Q HA -0.185 4.154 4.340 -0.003 0.000 0.204 99 Q C 1.620 177.564 176.000 -0.092 0.000 0.982 99 Q CA 1.770 57.528 55.803 -0.075 0.000 0.850 99 Q CB 0.106 28.797 28.738 -0.078 0.000 0.901 99 Q HN 0.269 nan 8.270 nan 0.000 0.422 100 E N 0.284 120.403 120.200 -0.136 0.000 2.072 100 E HA -0.098 4.250 4.350 -0.003 0.000 0.190 100 E C 2.106 178.654 176.600 -0.087 0.000 0.982 100 E CA 0.890 57.208 56.400 -0.137 0.000 0.803 100 E CB -0.188 29.380 29.700 -0.221 0.000 0.755 100 E HN 0.446 nan 8.360 nan 0.000 0.453 101 L N 1.254 122.433 121.223 -0.074 0.000 2.201 101 L HA -0.145 4.193 4.340 -0.003 0.000 0.212 101 L C 1.643 178.492 176.870 -0.036 0.000 1.105 101 L CA 0.796 55.609 54.840 -0.046 0.000 0.775 101 L CB -0.112 41.926 42.059 -0.036 0.000 0.913 101 L HN -0.057 nan 8.230 nan 0.000 0.440 102 D N -0.070 120.308 120.400 -0.038 0.000 2.317 102 D HA -0.100 4.538 4.640 -0.003 0.000 0.211 102 D C 1.867 178.150 176.300 -0.027 0.000 0.966 102 D CA 0.812 54.795 54.000 -0.028 0.000 0.876 102 D CB 0.125 40.909 40.800 -0.027 0.000 0.927 102 D HN 0.249 nan 8.370 nan 0.000 0.519 103 K N 0.122 120.501 120.400 -0.034 0.000 2.459 103 K HA 0.020 4.338 4.320 -0.003 0.000 0.193 103 K C 0.498 177.081 176.600 -0.027 0.000 1.030 103 K CA 0.415 56.684 56.287 -0.031 0.000 1.026 103 K CB 0.493 32.970 32.500 -0.037 0.000 0.809 103 K HN -0.083 nan 8.250 nan 0.000 0.504 104 K N 0.974 121.358 120.400 -0.026 0.000 2.123 104 K HA 0.239 4.557 4.320 -0.003 0.000 0.248 104 K C -0.537 176.053 176.600 -0.016 0.000 0.969 104 K CA -0.970 55.304 56.287 -0.023 0.000 0.882 104 K CB 1.419 33.905 32.500 -0.023 0.000 1.080 104 K HN -0.107 nan 8.250 nan 0.000 0.441 105 L N 2.325 123.540 121.223 -0.014 0.000 2.305 105 L HA 0.253 4.591 4.340 -0.003 0.000 0.281 105 L C -0.414 176.454 176.870 -0.003 0.000 1.085 105 L CA -0.126 54.710 54.840 -0.007 0.000 0.813 105 L CB 0.450 42.505 42.059 -0.007 0.000 1.157 105 L HN 0.356 nan 8.230 nan 0.000 0.436 106 N N 4.762 123.462 118.700 0.000 0.000 2.520 106 N HA 0.176 4.914 4.740 -0.003 0.000 0.273 106 N C 1.053 176.568 175.510 0.008 0.000 1.155 106 N CA -0.216 52.836 53.050 0.003 0.000 0.967 106 N CB 1.311 39.800 38.487 0.003 0.000 1.092 106 N HN 0.697 nan 8.380 nan 0.000 0.457 107 L N 1.615 122.844 121.223 0.009 0.000 2.127 107 L HA -0.158 4.181 4.340 -0.003 0.000 0.211 107 L C 1.847 178.726 176.870 0.015 0.000 1.089 107 L CA 1.244 56.092 54.840 0.014 0.000 0.757 107 L CB -0.248 41.820 42.059 0.014 0.000 0.899 107 L HN 0.439 nan 8.230 nan 0.000 0.434 108 K N 0.024 120.431 120.400 0.012 0.000 2.280 108 K HA 0.070 4.388 4.320 -0.003 0.000 0.202 108 K C 0.711 177.319 176.600 0.013 0.000 1.047 108 K CA 0.709 57.003 56.287 0.011 0.000 0.942 108 K CB -0.023 32.483 32.500 0.009 0.000 0.739 108 K HN 0.432 nan 8.250 nan 0.000 0.457 109 G N -2.253 106.555 108.800 0.014 0.000 2.340 109 G HA2 0.384 4.342 3.960 -0.003 0.000 0.527 109 G HA3 0.384 4.342 3.960 -0.003 0.000 0.527 109 G C -0.546 174.362 174.900 0.013 0.000 1.381 109 G CA -0.808 44.302 45.100 0.016 0.000 1.001 109 G HN 0.418 nan 8.290 nan 0.000 0.626 110 G N -2.273 106.536 108.800 0.015 0.000 2.320 110 G HA2 0.640 4.598 3.960 -0.003 0.000 0.296 110 G HA3 0.640 4.598 3.960 -0.003 0.000 0.296 110 G C -1.750 173.158 174.900 0.014 0.000 1.306 110 G CA 0.378 45.485 45.100 0.011 0.000 0.836 110 G HN 1.703 nan 8.290 nan 0.000 0.517 111 V N 1.791 121.711 119.914 0.010 0.000 2.407 111 V HA 0.531 4.650 4.120 -0.003 0.000 0.291 111 V C 0.014 176.110 176.094 0.004 0.000 1.018 111 V CA -0.743 61.562 62.300 0.010 0.000 0.842 111 V CB 1.423 33.252 31.823 0.009 0.000 0.996 111 V HN 0.678 nan 8.190 nan 0.000 0.426 112 M N 3.806 123.409 119.600 0.005 0.000 2.216 112 M HA 0.295 4.774 4.480 -0.003 0.000 0.356 112 M C 1.047 177.345 176.300 -0.004 0.000 1.205 112 M CA -0.007 55.292 55.300 -0.001 0.000 1.122 112 M CB 1.199 33.801 32.600 0.003 0.000 1.571 112 M HN 0.819 nan 8.290 nan 0.000 0.464 113 T N -1.434 113.115 114.554 -0.008 0.000 3.044 113 T HA 0.417 4.765 4.350 -0.003 0.000 0.260 113 T C 0.659 175.353 174.700 -0.011 0.000 1.019 113 T CA 0.079 62.173 62.100 -0.010 0.000 0.921 113 T CB 0.304 69.167 68.868 -0.009 0.000 1.053 113 T HN 0.727 nan 8.240 nan 0.000 0.533 114 G N 0.173 108.966 108.800 -0.011 0.000 3.105 114 G HA2 0.562 4.521 3.960 -0.003 0.000 0.277 114 G HA3 0.562 4.521 3.960 -0.003 0.000 0.277 114 G C -1.594 173.301 174.900 -0.009 0.000 1.375 114 G CA -0.951 44.142 45.100 -0.012 0.000 0.962 114 G HN 0.354 nan 8.290 nan 0.000 0.541 115 Q N -0.452 119.342 119.800 -0.009 0.000 2.304 115 Q HA 0.388 4.727 4.340 -0.003 0.000 0.260 115 Q C -1.089 174.904 176.000 -0.012 0.000 0.965 115 Q CA -0.541 55.261 55.803 -0.002 0.000 0.898 115 Q CB 1.085 29.823 28.738 0.000 0.000 1.196 115 Q HN 0.346 nan 8.270 nan 0.000 0.402 116 L N 5.262 126.488 121.223 0.005 0.000 2.255 116 L HA 0.360 4.698 4.340 -0.003 0.000 0.289 116 L C -1.085 175.783 176.870 -0.004 0.000 1.046 116 L CA 0.169 54.989 54.840 -0.033 0.000 0.816 116 L CB 0.777 42.843 42.059 0.012 0.000 1.197 116 L HN 0.522 nan 8.230 nan 0.000 0.427 117 K N 4.836 125.184 120.400 -0.085 0.000 2.110 117 K HA 0.514 4.833 4.320 -0.003 0.000 0.263 117 K C -1.254 175.269 176.600 -0.129 0.000 0.975 117 K CA -0.464 55.822 56.287 -0.003 0.000 0.895 117 K CB 1.433 33.929 32.500 -0.007 0.000 1.060 117 K HN 0.273 nan 8.250 nan 0.000 0.448 118 F N 1.189 121.143 119.950 0.007 0.000 2.495 118 F HA 0.375 4.901 4.527 -0.002 0.000 0.327 118 F C -0.091 175.716 175.800 0.011 0.000 1.103 118 F CA -0.821 57.185 58.000 0.011 0.000 0.949 118 F CB 1.791 40.800 39.000 0.015 0.000 1.142 118 F HN 0.250 nan 8.300 nan 0.000 0.457 119 K N 3.173 123.667 120.400 0.156 0.000 2.756 119 K HA 0.371 4.689 4.320 -0.003 0.000 0.218 119 K C -2.660 174.000 176.600 0.100 0.000 1.057 119 K CA -1.479 54.872 56.287 0.106 0.000 1.056 119 K CB 0.952 33.485 32.500 0.055 0.000 1.235 119 K HN 0.275 nan 8.250 nan 0.000 0.547 120 P HA 0.041 nan 4.420 nan 0.000 0.265 120 P C 0.307 177.648 177.300 0.069 0.000 1.193 120 P CA -0.134 63.029 63.100 0.106 0.000 0.765 120 P CB 1.203 32.968 31.700 0.108 0.000 0.823 121 A N 3.185 126.038 122.820 0.056 0.000 2.016 121 A HA 0.374 4.693 4.320 -0.003 0.000 0.217 121 A C 0.914 178.521 177.584 0.039 0.000 1.162 121 A CA 0.815 52.876 52.037 0.040 0.000 0.662 121 A CB -1.016 18.002 19.000 0.031 0.000 0.812 121 A HN 0.930 nan 8.150 nan 0.000 0.450 122 A N -1.581 121.266 122.820 0.046 0.000 1.937 122 A HA -0.044 4.275 4.320 -0.003 0.000 0.245 122 A C 0.863 178.464 177.584 0.027 0.000 1.310 122 A CA 0.685 52.747 52.037 0.042 0.000 0.668 122 A CB -2.387 16.637 19.000 0.041 0.000 1.247 122 A HN 0.634 nan 8.150 nan 0.000 0.260 123 T N 0.410 114.980 114.554 0.026 0.000 2.674 123 T HA 0.061 4.410 4.350 -0.003 0.000 0.265 123 T C 1.629 176.325 174.700 -0.006 0.000 1.039 123 T CA 2.115 64.220 62.100 0.009 0.000 1.150 123 T CB -0.003 68.871 68.868 0.010 0.000 0.864 123 T HN 1.374 nan 8.240 nan 0.000 0.427 124 V N -1.528 118.385 119.914 -0.002 0.000 3.410 124 V HA 0.468 4.587 4.120 -0.003 0.000 0.257 124 V C 0.989 177.099 176.094 0.026 0.000 1.757 124 V CA 0.063 62.354 62.300 -0.014 0.000 1.047 124 V CB -0.166 31.609 31.823 -0.081 0.000 0.915 124 V HN 0.474 nan 8.190 nan 0.000 0.371 125 A N -0.669 122.183 122.820 0.054 0.000 2.829 125 A HA -0.329 3.990 4.320 -0.003 0.000 0.267 125 A C 0.540 178.223 177.584 0.165 0.000 1.370 125 A CA 1.820 53.914 52.037 0.095 0.000 0.900 125 A CB -2.164 16.884 19.000 0.080 0.000 1.044 125 A HN 1.459 nan 8.150 nan 0.000 0.691 126 Y N -2.689 117.622 120.300 0.019 0.000 2.896 126 Y HA -0.147 4.402 4.550 -0.002 0.000 0.462 126 Y C 0.686 176.595 175.900 0.015 0.000 1.200 126 Y CA 1.411 59.521 58.100 0.016 0.000 2.460 126 Y CB -1.180 37.290 38.460 0.018 0.000 1.236 126 Y HN 1.365 nan 8.280 nan 0.000 0.637 127 S N -0.237 115.844 115.700 0.635 0.000 2.547 127 S HA 0.566 5.034 4.470 -0.003 0.000 0.270 127 S C -0.570 174.054 174.600 0.040 0.000 1.150 127 S CA 0.119 58.493 58.200 0.291 0.000 0.850 127 S CB 1.633 64.999 63.200 0.278 0.000 1.118 127 S HN 1.184 nan 8.310 nan 0.000 0.461 128 S N 1.076 116.788 115.700 0.019 0.000 3.525 128 S HA -0.204 4.265 4.470 -0.003 0.000 0.629 128 S C 0.810 175.364 174.600 -0.076 0.000 2.621 128 S CA 1.298 59.478 58.200 -0.034 0.000 3.752 128 S CB -1.673 61.481 63.200 -0.076 0.000 0.260 128 S HN 1.924 nan 8.310 nan 0.000 1.214 129 S N 0.356 115.989 115.700 -0.112 0.000 2.859 129 S HA 0.403 4.871 4.470 -0.003 0.000 0.245 129 S C 0.492 175.005 174.600 -0.146 0.000 1.008 129 S CA 1.127 59.267 58.200 -0.100 0.000 1.089 129 S CB 0.287 63.441 63.200 -0.077 0.000 0.798 129 S HN 0.946 nan 8.310 nan 0.000 0.477 130 T N -1.067 113.362 114.554 -0.209 0.000 3.412 130 T HA 0.408 4.757 4.350 -0.003 0.000 0.305 130 T C 0.573 175.222 174.700 -0.085 0.000 0.892 130 T CA 0.261 62.239 62.100 -0.203 0.000 0.936 130 T CB -0.145 68.511 68.868 -0.353 0.000 1.202 130 T HN 0.543 nan 8.240 nan 0.000 0.621 131 G N -0.328 108.450 108.800 -0.037 0.000 2.753 131 G HA2 0.675 4.633 3.960 -0.003 0.000 0.285 131 G HA3 0.675 4.633 3.960 -0.003 0.000 0.285 131 G C 0.303 175.225 174.900 0.038 0.000 1.344 131 G CA -0.199 44.940 45.100 0.065 0.000 1.050 131 G HN 1.115 nan 8.290 nan 0.000 0.532 132 G N -2.747 106.081 108.800 0.047 0.000 2.712 132 G HA2 0.380 4.338 3.960 -0.003 0.000 0.686 132 G HA3 0.380 4.338 3.960 -0.003 0.000 0.686 132 G C 0.770 175.664 174.900 -0.010 0.000 1.181 132 G CA 0.289 45.394 45.100 0.009 0.000 0.762 132 G HN 1.724 nan 8.290 nan 0.000 0.641 133 A N 0.423 123.203 122.820 -0.067 0.000 1.969 133 A HA 0.427 4.746 4.320 -0.003 0.000 0.218 133 A C 1.353 178.814 177.584 -0.205 0.000 1.169 133 A CA 2.211 54.190 52.037 -0.097 0.000 0.635 133 A CB 0.113 18.992 19.000 -0.202 0.000 0.810 133 A HN 1.759 nan 8.150 nan 0.000 0.445 134 V N 1.437 121.182 119.914 -0.283 0.000 2.409 134 V HA 0.356 4.474 4.120 -0.003 0.000 0.291 134 V C -0.738 175.306 176.094 -0.084 0.000 1.020 134 V CA -0.837 61.340 62.300 -0.204 0.000 0.848 134 V CB 1.500 33.139 31.823 -0.306 0.000 0.990 134 V HN 0.518 nan 8.190 nan 0.000 0.430 135 N N 5.769 124.453 118.700 -0.026 0.000 2.491 135 N HA 0.509 5.248 4.740 -0.003 0.000 0.274 135 N C -1.461 174.047 175.510 -0.004 0.000 1.023 135 N CA -0.322 52.721 53.050 -0.013 0.000 0.902 135 N CB 1.609 40.096 38.487 0.001 0.000 1.267 135 N HN 0.601 nan 8.380 nan 0.000 0.503 136 I N 1.978 122.542 120.570 -0.009 0.000 2.389 136 I HA 0.219 4.388 4.170 -0.003 0.000 0.288 136 I C -0.637 175.476 176.117 -0.007 0.000 0.999 136 I CA -0.791 60.507 61.300 -0.003 0.000 1.129 136 I CB 1.856 39.855 38.000 -0.002 0.000 1.288 136 I HN 0.339 nan 8.210 nan 0.000 0.444 137 D N 7.513 127.909 120.400 -0.005 0.000 2.453 137 D HA 0.355 4.993 4.640 -0.003 0.000 0.238 137 D C 0.056 176.352 176.300 -0.007 0.000 1.088 137 D CA -0.345 53.649 54.000 -0.010 0.000 0.854 137 D CB 1.406 42.199 40.800 -0.012 0.000 1.076 137 D HN 0.441 nan 8.370 nan 0.000 0.533 138 L N 2.464 123.682 121.223 -0.008 0.000 2.700 138 L HA 0.151 4.490 4.340 -0.003 0.000 0.234 138 L C 1.881 178.745 176.870 -0.010 0.000 1.156 138 L CA -0.237 54.599 54.840 -0.006 0.000 0.946 138 L CB 0.027 42.084 42.059 -0.003 0.000 1.216 138 L HN 0.198 nan 8.230 nan 0.000 0.493 139 S N 0.064 115.756 115.700 -0.014 0.000 2.423 139 S HA -0.155 4.314 4.470 -0.003 0.000 0.238 139 S C 1.579 176.170 174.600 -0.014 0.000 1.028 139 S CA 1.687 59.877 58.200 -0.017 0.000 1.000 139 S CB -0.089 63.099 63.200 -0.020 0.000 0.797 139 S HN 0.505 nan 8.310 nan 0.000 0.487 140 S N 0.203 115.898 115.700 -0.010 0.000 2.664 140 S HA 0.323 4.791 4.470 -0.003 0.000 0.245 140 S C 0.124 174.721 174.600 -0.005 0.000 1.019 140 S CA -0.422 57.774 58.200 -0.007 0.000 0.996 140 S CB 0.847 64.044 63.200 -0.005 0.000 0.878 140 S HN 0.483 nan 8.310 nan 0.000 0.493 141 T N 0.550 115.101 114.554 -0.005 0.000 2.843 141 T HA 0.446 4.795 4.350 -0.003 0.000 0.302 141 T C -0.529 174.169 174.700 -0.003 0.000 1.232 141 T CA -0.725 61.373 62.100 -0.003 0.000 1.009 141 T CB 1.340 70.208 68.868 0.000 0.000 1.254 141 T HN 0.080 nan 8.240 nan 0.000 0.504 142 R N 0.773 121.272 120.500 -0.002 0.000 2.472 142 R HA 0.315 4.653 4.340 -0.003 0.000 0.279 142 R C 1.056 177.356 176.300 -0.000 0.000 0.953 142 R CA -0.342 55.757 56.100 -0.002 0.000 1.088 142 R CB 0.736 31.034 30.300 -0.003 0.000 1.197 142 R HN 0.634 nan 8.270 nan 0.000 0.536 143 G N 0.591 109.392 108.800 0.001 0.000 2.522 143 G HA2 0.541 4.500 3.960 -0.003 0.000 0.304 143 G HA3 0.541 4.500 3.960 -0.003 0.000 0.304 143 G C -0.354 174.549 174.900 0.005 0.000 1.210 143 G CA -0.448 44.654 45.100 0.003 0.000 0.960 143 G HN 0.192 nan 8.290 nan 0.000 0.497 144 A N -0.916 121.908 122.820 0.007 0.000 2.313 144 A HA 0.621 4.939 4.320 -0.003 0.000 0.261 144 A C 1.482 179.075 177.584 0.015 0.000 1.090 144 A CA 0.484 52.527 52.037 0.011 0.000 0.807 144 A CB 0.546 19.553 19.000 0.011 0.000 1.055 144 A HN 1.142 nan 8.150 nan 0.000 0.492 145 G N -0.692 108.117 108.800 0.015 0.000 2.572 145 G HA2 0.321 4.280 3.960 -0.003 0.000 0.214 145 G HA3 0.321 4.280 3.960 -0.003 0.000 0.214 145 G C 0.039 174.952 174.900 0.021 0.000 1.246 145 G CA 0.972 46.081 45.100 0.015 0.000 0.835 145 G HN 0.790 nan 8.290 nan 0.000 0.551 146 V N 0.714 120.642 119.914 0.023 0.000 2.407 146 V HA 0.531 4.649 4.120 -0.003 0.000 0.291 146 V C -0.861 175.262 176.094 0.049 0.000 1.018 146 V CA -0.581 61.737 62.300 0.031 0.000 0.842 146 V CB 1.865 33.698 31.823 0.016 0.000 0.996 146 V HN 0.068 nan 8.190 nan 0.000 0.426 147 V N 6.251 126.211 119.914 0.077 0.000 2.349 147 V HA 0.475 4.593 4.120 -0.003 0.000 0.284 147 V C -0.376 175.838 176.094 0.199 0.000 1.014 147 V CA -0.406 61.971 62.300 0.128 0.000 0.826 147 V CB 1.928 33.827 31.823 0.126 0.000 1.009 147 V HN 0.623 nan 8.190 nan 0.000 0.431 148 V N 6.825 126.848 119.914 0.180 0.000 2.495 148 V HA 0.724 4.843 4.120 -0.003 0.000 0.298 148 V C -0.754 175.464 176.094 0.207 0.000 1.031 148 V CA -0.670 61.694 62.300 0.106 0.000 0.871 148 V CB 1.490 33.330 31.823 0.027 0.000 0.988 148 V HN 0.877 nan 8.190 nan 0.000 0.432 149 Y N 1.407 121.708 120.300 0.002 0.000 2.656 149 Y HA 0.847 5.395 4.550 -0.003 0.000 0.334 149 Y C -0.643 175.259 175.900 0.002 0.000 1.179 149 Y CA -1.267 56.834 58.100 0.001 0.000 1.050 149 Y CB 1.748 40.208 38.460 0.000 0.000 1.308 149 Y HN 0.515 nan 8.280 nan 0.000 0.456 150 S N 0.174 115.938 115.700 0.106 0.000 2.546 150 S HA 0.421 4.890 4.470 -0.003 0.000 0.272 150 S C -1.443 173.222 174.600 0.109 0.000 1.140 150 S CA -0.648 57.571 58.200 0.031 0.000 0.920 150 S CB 1.194 64.386 63.200 -0.013 0.000 1.083 150 S HN 0.769 nan 8.310 nan 0.000 0.476 151 D N 2.666 123.127 120.400 0.101 0.000 2.501 151 D HA 0.161 4.799 4.640 -0.003 0.000 0.226 151 D C -0.207 176.119 176.300 0.043 0.000 1.198 151 D CA -0.171 53.877 54.000 0.079 0.000 0.830 151 D CB 0.225 41.083 40.800 0.096 0.000 1.014 151 D HN 0.387 nan 8.370 nan 0.000 0.496 152 N N 1.220 119.936 118.700 0.027 0.000 2.483 152 N HA 0.007 4.746 4.740 -0.003 0.000 0.269 152 N C 0.844 176.363 175.510 0.016 0.000 1.209 152 N CA 0.040 53.099 53.050 0.015 0.000 0.969 152 N CB 1.228 39.717 38.487 0.003 0.000 1.173 152 N HN -0.117 nan 8.380 nan 0.000 0.475 153 D N -0.643 119.765 120.400 0.013 0.000 2.162 153 D HA -0.037 4.602 4.640 -0.003 0.000 0.203 153 D C 0.429 176.737 176.300 0.012 0.000 0.967 153 D CA 1.225 55.233 54.000 0.013 0.000 0.840 153 D CB 0.236 41.043 40.800 0.012 0.000 0.972 153 D HN 0.697 nan 8.370 nan 0.000 0.482 154 T N -3.366 111.194 114.554 0.010 0.000 2.787 154 T HA 0.560 4.908 4.350 -0.003 0.000 0.297 154 T C -0.711 173.992 174.700 0.004 0.000 1.221 154 T CA -0.764 61.342 62.100 0.009 0.000 1.006 154 T CB 2.882 71.756 68.868 0.009 0.000 1.328 154 T HN -0.048 nan 8.240 nan 0.000 0.509 155 S N -1.361 114.341 115.700 0.004 0.000 2.636 155 S HA 0.485 4.954 4.470 -0.003 0.000 0.268 155 S C -1.165 173.435 174.600 -0.000 0.000 1.159 155 S CA -0.541 57.659 58.200 -0.001 0.000 0.815 155 S CB 1.644 64.841 63.200 -0.004 0.000 1.130 155 S HN 0.740 nan 8.310 nan 0.000 0.471 156 D N 0.605 121.004 120.400 -0.003 0.000 2.369 156 D HA 0.324 4.963 4.640 -0.003 0.000 0.211 156 D C 0.451 176.750 176.300 -0.003 0.000 1.077 156 D CA 0.622 54.621 54.000 -0.002 0.000 0.842 156 D CB 0.878 41.676 40.800 -0.003 0.000 0.947 156 D HN 0.601 nan 8.370 nan 0.000 0.509 157 G N 1.143 109.940 108.800 -0.005 0.000 2.690 157 G HA2 0.530 4.488 3.960 -0.003 0.000 0.293 157 G HA3 0.530 4.488 3.960 -0.003 0.000 0.293 157 G C -2.705 172.192 174.900 -0.006 0.000 1.399 157 G CA -0.946 44.150 45.100 -0.005 0.000 0.890 157 G HN -0.214 nan 8.290 nan 0.000 0.485 158 P HA 0.264 nan 4.420 nan 0.000 0.274 158 P C 0.604 177.900 177.300 -0.007 0.000 1.246 158 P CA -0.641 62.457 63.100 -0.003 0.000 0.795 158 P CB 1.398 33.097 31.700 -0.002 0.000 1.006 159 L N -0.491 120.730 121.223 -0.004 0.000 2.046 159 L HA 0.062 4.400 4.340 -0.003 0.000 0.208 159 L C 1.599 178.464 176.870 -0.007 0.000 1.077 159 L CA 1.816 56.651 54.840 -0.008 0.000 0.747 159 L CB -0.754 41.308 42.059 0.004 0.000 0.896 159 L HN 0.512 nan 8.230 nan 0.000 0.432 160 M N -1.535 118.063 119.600 -0.003 0.000 2.378 160 M HA 0.421 4.900 4.480 -0.003 0.000 0.289 160 M C -1.067 175.230 176.300 -0.004 0.000 1.136 160 M CA -0.225 55.073 55.300 -0.003 0.000 0.917 160 M CB 2.046 34.647 32.600 0.000 0.000 1.669 160 M HN -0.117 nan 8.290 nan 0.000 0.461 161 S N 5.872 121.568 115.700 -0.007 0.000 2.594 161 S HA 0.745 5.214 4.470 -0.003 0.000 0.296 161 S C -1.670 172.920 174.600 -0.016 0.000 1.124 161 S CA -0.713 57.481 58.200 -0.010 0.000 1.011 161 S CB 1.002 64.196 63.200 -0.011 0.000 1.016 161 S HN 0.779 nan 8.310 nan 0.000 0.485 162 L N 4.921 126.133 121.223 -0.018 0.000 2.349 162 L HA 0.667 5.005 4.340 -0.003 0.000 0.278 162 L C 0.092 176.933 176.870 -0.047 0.000 0.996 162 L CA -0.672 54.151 54.840 -0.029 0.000 0.825 162 L CB 1.710 43.762 42.059 -0.013 0.000 1.243 162 L HN 0.610 nan 8.230 nan 0.000 0.412 163 R N 1.914 122.367 120.500 -0.078 0.000 2.575 163 R HA 0.643 4.981 4.340 -0.003 0.000 0.293 163 R C -1.086 175.101 176.300 -0.189 0.000 0.983 163 R CA -0.347 55.692 56.100 -0.101 0.000 0.887 163 R CB 2.282 32.538 30.300 -0.074 0.000 1.184 163 R HN 0.729 nan 8.270 nan 0.000 0.445 164 T N 0.150 114.569 114.554 -0.225 0.000 2.824 164 T HA 0.416 4.765 4.350 -0.003 0.000 0.282 164 T C 0.728 175.298 174.700 -0.217 0.000 0.993 164 T CA -0.706 61.163 62.100 -0.383 0.000 0.967 164 T CB 1.918 70.402 68.868 -0.640 0.000 0.960 164 T HN 0.629 nan 8.240 nan 0.000 0.441 165 G N 1.644 110.330 108.800 -0.190 0.000 2.887 165 G HA2 0.201 4.159 3.960 -0.003 0.000 0.211 165 G HA3 0.201 4.159 3.960 -0.003 0.000 0.211 165 G C 0.364 175.243 174.900 -0.035 0.000 1.152 165 G CA -0.236 44.812 45.100 -0.086 0.000 0.769 165 G HN 0.577 nan 8.290 nan 0.000 0.541 166 K N 0.774 121.168 120.400 -0.010 0.000 2.270 166 K HA 0.295 4.614 4.320 -0.003 0.000 0.255 166 K C 0.046 176.701 176.600 0.092 0.000 0.936 166 K CA -0.713 55.605 56.287 0.053 0.000 0.809 166 K CB 2.226 34.779 32.500 0.088 0.000 1.131 166 K HN -0.150 nan 8.250 nan 0.000 0.427 167 E N 0.969 121.208 120.200 0.065 0.000 2.401 167 E HA -0.095 4.253 4.350 -0.003 0.000 0.199 167 E C 1.190 177.836 176.600 0.077 0.000 1.023 167 E CA 1.251 57.690 56.400 0.065 0.000 0.859 167 E CB 0.150 29.873 29.700 0.038 0.000 0.780 167 E HN 0.703 nan 8.360 nan 0.000 0.523 168 T N -2.116 112.489 114.554 0.086 0.000 3.081 168 T HA 0.001 4.349 4.350 -0.003 0.000 0.255 168 T C 0.818 175.565 174.700 0.077 0.000 1.113 168 T CA -0.480 61.658 62.100 0.063 0.000 1.082 168 T CB -0.413 68.482 68.868 0.044 0.000 0.939 168 T HN -0.043 nan 8.240 nan 0.000 0.506 169 F N 5.276 125.223 119.950 -0.005 0.000 2.548 169 F HA 0.071 4.596 4.527 -0.003 0.000 0.403 169 F C 1.039 176.832 175.800 -0.011 0.000 1.004 169 F CA -0.501 57.496 58.000 -0.006 0.000 1.177 169 F CB 0.417 39.415 39.000 -0.003 0.000 0.974 169 F HN 0.267 nan 8.300 nan 0.000 0.541 170 N N 3.942 122.270 118.700 -0.619 0.000 2.235 170 N HA 0.071 4.809 4.740 -0.003 0.000 0.231 170 N C -0.570 174.695 175.510 -0.409 0.000 1.177 170 N CA -0.184 52.646 53.050 -0.366 0.000 0.874 170 N CB 0.198 38.536 38.487 -0.248 0.000 1.097 170 N HN 0.488 nan 8.380 nan 0.000 0.518 171 Q N -0.036 119.393 119.800 -0.618 0.000 2.445 171 Q HA 0.463 4.802 4.340 -0.003 0.000 0.281 171 Q C -0.492 175.532 176.000 0.040 0.000 1.101 171 Q CA -0.606 55.020 55.803 -0.294 0.000 0.833 171 Q CB 1.797 30.355 28.738 -0.301 0.000 1.416 171 Q HN 0.040 nan 8.270 nan 0.000 0.451 172 S N 0.084 115.822 115.700 0.064 0.000 2.617 172 S HA 0.394 4.862 4.470 -0.003 0.000 0.269 172 S C 0.908 175.637 174.600 0.214 0.000 1.292 172 S CA 0.130 58.411 58.200 0.136 0.000 1.010 172 S CB 1.260 64.515 63.200 0.092 0.000 0.944 172 S HN 0.702 nan 8.310 nan 0.000 0.536 173 A N 0.953 123.869 122.820 0.162 0.000 1.897 173 A HA 0.170 4.489 4.320 -0.003 0.000 0.215 173 A C 0.482 178.132 177.584 0.111 0.000 1.181 173 A CA 1.099 53.203 52.037 0.112 0.000 0.620 173 A CB -0.242 18.791 19.000 0.055 0.000 0.821 173 A HN 0.531 nan 8.150 nan 0.000 0.443 174 L N -1.463 119.834 121.223 0.122 0.000 2.409 174 L HA 0.689 5.027 4.340 -0.003 0.000 0.272 174 L C -1.585 175.415 176.870 0.217 0.000 0.980 174 L CA -0.828 54.091 54.840 0.132 0.000 0.826 174 L CB 1.737 43.843 42.059 0.079 0.000 1.268 174 L HN 0.184 nan 8.230 nan 0.000 0.407 175 F N 6.016 125.986 119.950 0.032 0.000 2.449 175 F HA 0.727 5.252 4.527 -0.003 0.000 0.342 175 F C -1.185 174.634 175.800 0.031 0.000 1.127 175 F CA -0.920 57.098 58.000 0.031 0.000 0.975 175 F CB 1.648 40.666 39.000 0.031 0.000 1.146 175 F HN 0.194 nan 8.300 nan 0.000 0.444 176 V N 5.666 125.365 119.914 -0.358 0.000 2.357 176 V HA 0.283 4.402 4.120 -0.003 0.000 0.284 176 V C -0.994 174.740 176.094 -0.600 0.000 1.018 176 V CA -0.629 61.433 62.300 -0.396 0.000 0.841 176 V CB 1.360 33.093 31.823 -0.150 0.000 0.991 176 V HN 0.642 nan 8.190 nan 0.000 0.437 177 D N 3.953 123.985 120.400 -0.613 0.000 2.461 177 D HA 0.286 4.925 4.640 -0.003 0.000 0.240 177 D C -1.332 174.901 176.300 -0.111 0.000 1.094 177 D CA -0.253 53.488 54.000 -0.432 0.000 0.868 177 D CB 0.924 41.422 40.800 -0.505 0.000 1.062 177 D HN 0.472 nan 8.370 nan 0.000 0.530 178 Y N 2.866 123.070 120.300 -0.159 0.000 2.376 178 Y HA 0.457 5.005 4.550 -0.003 0.000 0.340 178 Y C -0.876 174.985 175.900 -0.065 0.000 0.965 178 Y CA -0.692 57.346 58.100 -0.103 0.000 1.078 178 Y CB 1.189 39.597 38.460 -0.086 0.000 1.193 178 Y HN 0.077 nan 8.280 nan 0.000 0.452 179 K N 4.390 124.356 120.400 -0.724 0.000 2.324 179 K HA 0.822 5.140 4.320 -0.003 0.000 0.253 179 K C -0.676 175.285 176.600 -1.065 0.000 0.932 179 K CA -0.730 55.177 56.287 -0.634 0.000 0.799 179 K CB 2.217 34.530 32.500 -0.312 0.000 1.154 179 K HN 0.960 nan 8.250 nan 0.000 0.425 180 G N -0.401 108.016 108.800 -0.639 0.000 2.344 180 G HA2 0.030 3.989 3.960 -0.003 0.000 0.282 180 G HA3 0.030 3.989 3.960 -0.003 0.000 0.282 180 G C -0.089 174.809 174.900 -0.003 0.000 1.281 180 G CA -0.124 44.755 45.100 -0.369 0.000 0.877 180 G HN 0.451 nan 8.290 nan 0.000 0.494 181 T N -3.147 111.465 114.554 0.096 0.000 3.004 181 T HA 0.476 4.824 4.350 -0.003 0.000 0.266 181 T C 0.937 175.707 174.700 0.116 0.000 0.986 181 T CA 1.412 63.567 62.100 0.092 0.000 0.902 181 T CB 0.725 69.616 68.868 0.039 0.000 1.118 181 T HN 0.838 nan 8.240 nan 0.000 0.522 182 T N 1.491 116.151 114.554 0.175 0.000 2.797 182 T HA 0.400 4.749 4.350 -0.003 0.000 0.267 182 T C -0.753 173.960 174.700 0.020 0.000 0.986 182 T CA -0.853 61.300 62.100 0.089 0.000 0.999 182 T CB 0.707 69.609 68.868 0.057 0.000 1.508 182 T HN 0.158 nan 8.240 nan 0.000 0.595 183 N N 1.286 119.931 118.700 -0.092 0.000 2.470 183 N HA 0.270 5.009 4.740 -0.003 0.000 0.268 183 N C 0.990 176.194 175.510 -0.509 0.000 1.136 183 N CA 0.148 53.066 53.050 -0.219 0.000 0.961 183 N CB 1.479 39.882 38.487 -0.141 0.000 1.067 183 N HN 0.684 nan 8.380 nan 0.000 0.468 184 A N 2.934 125.264 122.820 -0.818 0.000 1.892 184 A HA -0.077 4.242 4.320 -0.003 0.000 0.218 184 A C 0.838 178.118 177.584 -0.507 0.000 1.188 184 A CA 1.331 52.671 52.037 -1.161 0.000 0.631 184 A CB 0.088 18.638 19.000 -0.751 0.000 0.822 184 A HN 0.459 nan 8.150 nan 0.000 0.447 185 V N -0.147 119.587 119.914 -0.301 0.000 2.686 185 V HA 0.486 4.605 4.120 -0.003 0.000 0.306 185 V C -1.183 174.837 176.094 -0.123 0.000 1.065 185 V CA -0.746 61.453 62.300 -0.169 0.000 0.894 185 V CB 1.713 33.467 31.823 -0.114 0.000 1.004 185 V HN 0.517 nan 8.190 nan 0.000 0.424 186 N N 3.986 122.632 118.700 -0.090 0.000 2.430 186 N HA 0.614 5.353 4.740 -0.003 0.000 0.290 186 N C -1.490 173.994 175.510 -0.043 0.000 1.063 186 N CA -0.400 52.610 53.050 -0.066 0.000 0.883 186 N CB 1.532 39.979 38.487 -0.066 0.000 1.465 186 N HN 0.626 nan 8.380 nan 0.000 0.493 187 I N 2.135 122.685 120.570 -0.034 0.000 2.411 187 I HA 0.554 4.722 4.170 -0.003 0.000 0.284 187 I C -0.439 175.666 176.117 -0.020 0.000 1.012 187 I CA -1.026 60.261 61.300 -0.023 0.000 1.119 187 I CB 1.781 39.771 38.000 -0.017 0.000 1.261 187 I HN 0.577 nan 8.210 nan 0.000 0.448 188 A N 7.753 130.562 122.820 -0.018 0.000 2.258 188 A HA 0.656 4.974 4.320 -0.003 0.000 0.316 188 A C -0.438 177.137 177.584 -0.015 0.000 1.279 188 A CA -0.498 51.528 52.037 -0.018 0.000 0.876 188 A CB 1.016 20.004 19.000 -0.019 0.000 1.170 188 A HN 0.816 nan 8.150 nan 0.000 0.520 189 M N 4.624 124.214 119.600 -0.016 0.000 2.208 189 M HA 0.263 4.742 4.480 -0.003 0.000 0.352 189 M C -0.203 176.085 176.300 -0.020 0.000 1.137 189 M CA -0.681 54.609 55.300 -0.016 0.000 1.091 189 M CB 0.131 32.722 32.600 -0.015 0.000 1.309 189 M HN 0.675 nan 8.290 nan 0.000 0.408 190 R N 2.558 123.046 120.500 -0.019 0.000 2.583 190 R HA -0.051 4.287 4.340 -0.003 0.000 0.274 190 R C 0.102 176.387 176.300 -0.025 0.000 0.998 190 R CA 0.134 56.221 56.100 -0.021 0.000 1.081 190 R CB 0.139 30.429 30.300 -0.017 0.000 0.940 190 R HN 0.680 nan 8.270 nan 0.000 0.413 191 Q N 3.879 123.662 119.800 -0.028 0.000 2.413 191 Q HA -0.032 4.306 4.340 -0.003 0.000 0.298 191 Q C -1.767 174.214 176.000 -0.031 0.000 1.186 191 Q CA -0.718 55.066 55.803 -0.032 0.000 1.014 191 Q CB 0.067 28.785 28.738 -0.032 0.000 1.130 191 Q HN 0.219 nan 8.270 nan 0.000 0.410 192 P HA -0.042 nan 4.420 nan 0.000 0.266 192 P C 0.239 177.520 177.300 -0.033 0.000 1.195 192 P CA 0.181 63.258 63.100 -0.038 0.000 0.768 192 P CB 0.841 32.505 31.700 -0.060 0.000 0.838 193 T N -2.356 112.183 114.554 -0.024 0.000 3.021 193 T HA 0.048 4.396 4.350 -0.003 0.000 0.245 193 T C 0.767 175.458 174.700 -0.015 0.000 1.028 193 T CA 0.513 62.603 62.100 -0.017 0.000 1.139 193 T CB -0.341 68.521 68.868 -0.010 0.000 0.884 193 T HN 0.543 nan 8.240 nan 0.000 0.457 194 T N 3.127 117.672 114.554 -0.014 0.000 2.772 194 T HA 0.591 4.939 4.350 -0.003 0.000 0.288 194 T C -3.017 171.664 174.700 -0.033 0.000 0.994 194 T CA -1.746 60.349 62.100 -0.008 0.000 0.951 194 T CB 1.212 70.085 68.868 0.010 0.000 0.933 194 T HN 0.071 nan 8.240 nan 0.000 0.447 195 P HA 0.341 nan 4.420 nan 0.000 0.292 195 P C -0.809 176.340 177.300 -0.250 0.000 1.287 195 P CA -0.618 62.373 63.100 -0.182 0.000 0.800 195 P CB 0.856 32.391 31.700 -0.275 0.000 0.945 196 N N 1.337 119.908 118.700 -0.214 0.000 2.524 196 N HA 0.152 4.890 4.740 -0.003 0.000 0.283 196 N C -0.981 174.335 175.510 -0.323 0.000 1.142 196 N CA -0.511 52.448 53.050 -0.152 0.000 0.984 196 N CB 0.235 38.701 38.487 -0.034 0.000 1.155 196 N HN 0.186 nan 8.380 nan 0.000 0.467 197 F N 1.088 121.044 119.950 0.010 0.000 2.980 197 F HA 0.410 4.936 4.527 -0.003 0.000 0.299 197 F C 0.331 176.136 175.800 0.009 0.000 1.211 197 F CA -0.117 57.889 58.000 0.009 0.000 1.328 197 F CB -0.298 38.706 39.000 0.007 0.000 1.154 197 F HN 0.404 nan 8.300 nan 0.000 0.528 198 S N -1.260 114.487 115.700 0.078 0.000 2.843 198 S HA 0.722 5.190 4.470 -0.003 0.000 0.301 198 S C -0.949 173.665 174.600 0.023 0.000 1.206 198 S CA -0.822 57.417 58.200 0.065 0.000 0.875 198 S CB 1.916 65.149 63.200 0.056 0.000 1.248 198 S HN -0.063 nan 8.310 nan 0.000 0.555 199 S N -0.232 115.478 115.700 0.017 0.000 2.535 199 S HA 0.594 5.062 4.470 -0.003 0.000 0.272 199 S C 0.570 175.174 174.600 0.008 0.000 1.149 199 S CA -0.045 58.163 58.200 0.014 0.000 0.888 199 S CB 1.581 64.794 63.200 0.022 0.000 1.110 199 S HN 0.847 nan 8.310 nan 0.000 0.463 200 A N 1.520 124.343 122.820 0.004 0.000 1.877 200 A HA 0.208 4.526 4.320 -0.003 0.000 0.216 200 A C 0.531 178.118 177.584 0.004 0.000 1.186 200 A CA 1.514 53.552 52.037 0.001 0.000 0.620 200 A CB -0.213 18.786 19.000 -0.003 0.000 0.822 200 A HN 0.691 nan 8.150 nan 0.000 0.443 201 L N -0.260 120.967 121.223 0.007 0.000 2.438 201 L HA 0.502 4.841 4.340 -0.003 0.000 0.270 201 L C -1.096 175.781 176.870 0.013 0.000 0.972 201 L CA -0.488 54.357 54.840 0.008 0.000 0.831 201 L CB 1.803 43.865 42.059 0.006 0.000 1.273 201 L HN 0.316 nan 8.230 nan 0.000 0.405 202 N N 6.105 124.813 118.700 0.014 0.000 2.346 202 N HA 0.547 5.286 4.740 -0.003 0.000 0.289 202 N C -1.739 173.779 175.510 0.015 0.000 1.027 202 N CA -0.370 52.690 53.050 0.016 0.000 0.864 202 N CB 1.749 40.247 38.487 0.018 0.000 1.370 202 N HN 0.695 nan 8.380 nan 0.000 0.481 203 I N 2.136 122.715 120.570 0.015 0.000 2.499 203 I HA 0.265 4.434 4.170 -0.003 0.000 0.288 203 I C -0.334 175.791 176.117 0.014 0.000 1.048 203 I CA -0.645 60.664 61.300 0.014 0.000 1.062 203 I CB 2.237 40.246 38.000 0.015 0.000 1.238 203 I HN 0.489 nan 8.210 nan 0.000 0.426 204 T N 1.252 115.813 114.554 0.012 0.000 2.861 204 T HA 0.622 4.970 4.350 -0.003 0.000 0.287 204 T C -0.647 174.059 174.700 0.010 0.000 1.003 204 T CA -0.820 61.286 62.100 0.011 0.000 0.977 204 T CB 1.941 70.815 68.868 0.009 0.000 0.996 204 T HN 0.478 nan 8.240 nan 0.000 0.448 205 S N 0.799 116.505 115.700 0.009 0.000 2.538 205 S HA 0.664 5.133 4.470 -0.003 0.000 0.288 205 S C 0.876 175.480 174.600 0.007 0.000 1.108 205 S CA -0.308 57.897 58.200 0.009 0.000 0.971 205 S CB 1.216 64.422 63.200 0.010 0.000 1.041 205 S HN 1.194 nan 8.310 nan 0.000 0.483 206 G N 2.708 111.512 108.800 0.006 0.000 3.284 206 G HA2 0.108 4.066 3.960 -0.003 0.000 0.236 206 G HA3 0.108 4.066 3.960 -0.003 0.000 0.236 206 G C 0.217 175.119 174.900 0.004 0.000 1.158 206 G CA -0.417 44.685 45.100 0.004 0.000 0.774 206 G HN 0.630 nan 8.290 nan 0.000 0.545 207 N N 1.481 120.184 118.700 0.005 0.000 2.401 207 N HA 0.082 4.820 4.740 -0.003 0.000 0.255 207 N C 1.434 176.944 175.510 0.001 0.000 1.110 207 N CA -0.348 52.705 53.050 0.005 0.000 0.949 207 N CB 0.927 39.419 38.487 0.008 0.000 1.110 207 N HN 0.498 nan 8.380 nan 0.000 0.490 208 E N 1.908 122.107 120.200 -0.001 0.000 2.481 208 E HA -0.007 4.342 4.350 -0.003 0.000 0.195 208 E C -0.125 176.470 176.600 -0.008 0.000 1.047 208 E CA 0.418 56.815 56.400 -0.005 0.000 0.867 208 E CB 0.049 29.745 29.700 -0.005 0.000 0.858 208 E HN 0.371 nan 8.360 nan 0.000 0.513 209 N N 0.738 119.434 118.700 -0.006 0.000 2.203 209 N HA 0.174 4.912 4.740 -0.003 0.000 0.207 209 N C -0.400 175.105 175.510 -0.007 0.000 1.130 209 N CA 0.551 53.596 53.050 -0.008 0.000 0.861 209 N CB 1.602 40.086 38.487 -0.005 0.000 1.005 209 N HN 0.246 nan 8.380 nan 0.000 0.507 210 G N -0.808 107.989 108.800 -0.005 0.000 2.746 210 G HA2 0.322 4.281 3.960 -0.003 0.000 0.297 210 G HA3 0.322 4.281 3.960 -0.003 0.000 0.297 210 G C -0.762 174.136 174.900 -0.002 0.000 1.426 210 G CA -0.334 44.764 45.100 -0.003 0.000 0.989 210 G HN -0.058 nan 8.290 nan 0.000 0.520 211 S N 0.202 115.901 115.700 -0.002 0.000 2.558 211 S HA 0.310 4.778 4.470 -0.003 0.000 0.288 211 S C 1.785 176.389 174.600 0.007 0.000 1.318 211 S CA 0.250 58.451 58.200 0.001 0.000 1.056 211 S CB 1.466 64.668 63.200 0.003 0.000 0.853 211 S HN 1.210 nan 8.310 nan 0.000 0.505 212 A N 2.932 125.757 122.820 0.008 0.000 1.972 212 A HA 0.072 4.391 4.320 -0.003 0.000 0.219 212 A C 0.824 178.417 177.584 0.016 0.000 1.169 212 A CA 1.122 53.166 52.037 0.012 0.000 0.635 212 A CB -0.186 18.820 19.000 0.011 0.000 0.810 212 A HN 0.784 nan 8.150 nan 0.000 0.446 213 M N -0.715 118.895 119.600 0.016 0.000 2.324 213 M HA 0.449 4.928 4.480 -0.003 0.000 0.288 213 M C -1.639 174.673 176.300 0.020 0.000 1.097 213 M CA -0.406 54.906 55.300 0.019 0.000 0.928 213 M CB 1.938 34.550 32.600 0.019 0.000 1.648 213 M HN 0.247 nan 8.290 nan 0.000 0.460 214 Q N 3.609 123.423 119.800 0.023 0.000 2.337 214 Q HA 0.725 5.064 4.340 -0.003 0.000 0.266 214 Q C -2.208 173.809 176.000 0.028 0.000 1.023 214 Q CA -0.833 54.985 55.803 0.024 0.000 0.829 214 Q CB 2.286 31.038 28.738 0.023 0.000 1.306 214 Q HN 0.784 nan 8.270 nan 0.000 0.449 215 L N 3.615 124.854 121.223 0.028 0.000 2.438 215 L HA 0.603 4.941 4.340 -0.003 0.000 0.270 215 L C -1.666 175.222 176.870 0.030 0.000 0.972 215 L CA -0.176 54.681 54.840 0.028 0.000 0.831 215 L CB 1.918 43.992 42.059 0.026 0.000 1.273 215 L HN 0.712 nan 8.230 nan 0.000 0.405 216 R N 3.206 123.724 120.500 0.031 0.000 2.575 216 R HA 0.871 5.209 4.340 -0.003 0.000 0.293 216 R C -1.038 175.280 176.300 0.029 0.000 0.983 216 R CA -0.414 55.704 56.100 0.030 0.000 0.887 216 R CB 1.957 32.276 30.300 0.031 0.000 1.184 216 R HN 0.852 nan 8.270 nan 0.000 0.445 217 G N 0.162 108.978 108.800 0.027 0.000 2.694 217 G HA2 0.417 4.376 3.960 -0.003 0.000 0.290 217 G HA3 0.417 4.376 3.960 -0.003 0.000 0.290 217 G C -1.311 173.603 174.900 0.023 0.000 1.386 217 G CA -0.674 44.441 45.100 0.025 0.000 0.872 217 G HN 0.521 nan 8.290 nan 0.000 0.475 218 S N -0.010 115.703 115.700 0.022 0.000 2.317 218 S HA 0.437 4.906 4.470 -0.003 0.000 0.144 218 S C -0.870 173.740 174.600 0.017 0.000 1.660 218 S CA -0.712 57.500 58.200 0.019 0.000 1.273 218 S CB 1.067 64.279 63.200 0.019 0.000 1.330 218 S HN 0.436 nan 8.310 nan 0.000 0.395 219 E N 1.967 122.176 120.200 0.016 0.000 2.283 219 E HA 0.324 4.673 4.350 -0.003 0.000 0.278 219 E C 1.013 177.620 176.600 0.011 0.000 1.027 219 E CA -0.554 55.855 56.400 0.014 0.000 0.843 219 E CB 1.197 30.905 29.700 0.014 0.000 1.062 219 E HN 0.571 nan 8.360 nan 0.000 0.401 220 K N 2.071 122.477 120.400 0.009 0.000 2.062 220 K HA 0.005 4.323 4.320 -0.003 0.000 0.205 220 K C 0.572 177.174 176.600 0.004 0.000 1.051 220 K CA 1.388 57.679 56.287 0.006 0.000 0.941 220 K CB 0.160 32.663 32.500 0.005 0.000 0.719 220 K HN 0.435 nan 8.250 nan 0.000 0.440 221 A N 0.696 123.520 122.820 0.005 0.000 2.524 221 A HA 0.359 4.678 4.320 -0.003 0.000 0.267 221 A C -0.505 177.083 177.584 0.007 0.000 0.881 221 A CA -0.651 51.389 52.037 0.004 0.000 1.077 221 A CB 0.315 19.316 19.000 0.002 0.000 1.220 221 A HN 0.151 nan 8.150 nan 0.000 0.488 222 L N -1.349 119.880 121.223 0.009 0.000 2.250 222 L HA 0.773 5.111 4.340 -0.003 0.000 0.252 222 L C 0.708 177.586 176.870 0.014 0.000 1.054 222 L CA -1.210 53.637 54.840 0.012 0.000 0.856 222 L CB 1.673 43.739 42.059 0.012 0.000 1.443 222 L HN 0.254 nan 8.230 nan 0.000 0.427 223 G N -0.855 107.955 108.800 0.016 0.000 2.420 223 G HA2 0.364 4.323 3.960 -0.003 0.000 0.284 223 G HA3 0.364 4.323 3.960 -0.003 0.000 0.284 223 G C 0.551 175.463 174.900 0.019 0.000 1.177 223 G CA -0.147 44.964 45.100 0.019 0.000 0.841 223 G HN 0.638 nan 8.290 nan 0.000 0.527 224 T N 0.785 115.352 114.554 0.021 0.000 2.720 224 T HA -0.151 4.198 4.350 -0.003 0.000 0.268 224 T C 0.736 175.447 174.700 0.020 0.000 1.037 224 T CA 1.034 63.146 62.100 0.021 0.000 1.144 224 T CB -0.190 68.693 68.868 0.024 0.000 0.864 224 T HN 0.249 nan 8.240 nan 0.000 0.444 225 L N 1.167 122.403 121.223 0.022 0.000 2.333 225 L HA 0.694 5.033 4.340 -0.003 0.000 0.280 225 L C -0.817 176.066 176.870 0.021 0.000 1.004 225 L CA -1.137 53.715 54.840 0.020 0.000 0.820 225 L CB 1.608 43.681 42.059 0.023 0.000 1.247 225 L HN -0.239 nan 8.230 nan 0.000 0.416 226 K N 5.605 126.016 120.400 0.018 0.000 2.307 226 K HA 0.684 5.003 4.320 -0.003 0.000 0.263 226 K C -1.561 175.052 176.600 0.022 0.000 0.973 226 K CA -0.273 56.026 56.287 0.020 0.000 0.846 226 K CB 0.800 33.310 32.500 0.016 0.000 1.100 226 K HN 0.670 nan 8.250 nan 0.000 0.438 227 I N 3.434 124.021 120.570 0.029 0.000 2.433 227 I HA 0.363 4.531 4.170 -0.003 0.000 0.292 227 I C -0.563 175.580 176.117 0.045 0.000 1.001 227 I CA -0.808 60.513 61.300 0.035 0.000 1.119 227 I CB 2.422 40.447 38.000 0.041 0.000 1.289 227 I HN 0.534 nan 8.210 nan 0.000 0.438 228 T N 3.782 118.363 114.554 0.045 0.000 2.841 228 T HA 0.273 4.621 4.350 -0.003 0.000 0.285 228 T C -0.715 174.032 174.700 0.079 0.000 0.991 228 T CA -0.459 61.673 62.100 0.054 0.000 0.966 228 T CB 0.961 69.844 68.868 0.024 0.000 0.962 228 T HN 0.428 nan 8.240 nan 0.000 0.438 229 H N 2.735 121.813 119.070 0.013 0.000 2.489 229 H HA 0.402 4.956 4.556 -0.003 0.000 0.322 229 H C -0.635 174.703 175.328 0.016 0.000 1.091 229 H CA -0.273 55.783 56.048 0.014 0.000 1.291 229 H CB 1.181 30.953 29.762 0.016 0.000 1.436 229 H HN 0.700 nan 8.280 nan 0.000 0.480 230 E N 5.068 124.958 120.200 -0.516 0.000 2.176 230 E HA 0.096 4.445 4.350 -0.003 0.000 0.267 230 E C -0.644 175.685 176.600 -0.452 0.000 0.893 230 E CA -0.986 55.219 56.400 -0.324 0.000 0.761 230 E CB 0.931 30.520 29.700 -0.184 0.000 1.133 230 E HN 0.560 nan 8.360 nan 0.000 0.409 231 N N 5.587 124.206 118.700 -0.135 0.000 2.359 231 N HA -0.027 4.711 4.740 -0.003 0.000 0.261 231 N C -1.513 173.973 175.510 -0.041 0.000 1.267 231 N CA -1.139 51.922 53.050 0.018 0.000 0.864 231 N CB 1.057 39.591 38.487 0.078 0.000 1.063 231 N HN 0.478 nan 8.380 nan 0.000 0.474 232 P HA -0.039 nan 4.420 nan 0.000 0.226 232 P C 0.160 177.389 177.300 -0.118 0.000 1.153 232 P CA 0.603 63.691 63.100 -0.019 0.000 0.777 232 P CB 0.430 32.189 31.700 0.097 0.000 0.794 233 S N -0.533 115.056 115.700 -0.186 0.000 2.600 233 S HA 0.407 4.875 4.470 -0.003 0.000 0.300 233 S C 1.042 175.529 174.600 -0.188 0.000 1.087 233 S CA -0.816 57.157 58.200 -0.378 0.000 0.965 233 S CB 0.862 63.421 63.200 -1.068 0.000 1.089 233 S HN -0.075 nan 8.310 nan 0.000 0.496 234 I N 1.864 122.333 120.570 -0.169 0.000 2.676 234 I HA 0.334 4.503 4.170 -0.003 0.000 0.259 234 I C 1.277 177.358 176.117 -0.060 0.000 1.194 234 I CA 0.371 61.618 61.300 -0.089 0.000 1.473 234 I CB -0.982 36.976 38.000 -0.070 0.000 1.096 234 I HN 0.575 nan 8.210 nan 0.000 0.443 235 G N 0.948 109.696 108.800 -0.085 0.000 2.272 235 G HA2 0.295 4.254 3.960 -0.003 0.000 0.274 235 G HA3 0.295 4.254 3.960 -0.003 0.000 0.274 235 G C 1.186 176.121 174.900 0.058 0.000 1.136 235 G CA 0.214 45.312 45.100 -0.003 0.000 1.098 235 G HN 0.580 nan 8.290 nan 0.000 0.425 236 A N 2.941 125.790 122.820 0.047 0.000 2.023 236 A HA -0.198 4.120 4.320 -0.003 0.000 0.223 236 A C 1.900 179.531 177.584 0.079 0.000 1.180 236 A CA 2.263 54.333 52.037 0.055 0.000 0.659 236 A CB 0.007 19.030 19.000 0.039 0.000 0.817 236 A HN 0.712 nan 8.150 nan 0.000 0.466 237 D N -3.750 116.710 120.400 0.101 0.000 2.582 237 D HA 0.028 4.666 4.640 -0.003 0.000 0.246 237 D C 0.801 177.178 176.300 0.128 0.000 1.334 237 D CA -0.289 53.767 54.000 0.093 0.000 0.805 237 D CB -0.879 39.954 40.800 0.055 0.000 1.087 237 D HN 0.394 nan 8.370 nan 0.000 0.499 238 Y N 2.686 123.000 120.300 0.022 0.000 2.181 238 Y HA -0.174 4.375 4.550 -0.003 0.000 0.288 238 Y C 1.030 176.949 175.900 0.032 0.000 1.146 238 Y CA 2.331 60.446 58.100 0.024 0.000 1.164 238 Y CB 0.044 38.519 38.460 0.025 0.000 0.982 238 Y HN -0.019 nan 8.280 nan 0.000 0.515 239 D N 0.169 120.684 120.400 0.192 0.000 2.413 239 D HA -0.057 4.582 4.640 -0.003 0.000 0.237 239 D C 1.278 177.584 176.300 0.010 0.000 1.171 239 D CA 0.129 54.195 54.000 0.110 0.000 0.839 239 D CB -0.805 40.153 40.800 0.264 0.000 0.950 239 D HN 0.571 nan 8.370 nan 0.000 0.499 240 K N 0.154 120.547 120.400 -0.011 0.000 2.442 240 K HA -0.078 4.240 4.320 -0.003 0.000 0.198 240 K C 0.415 176.984 176.600 -0.052 0.000 1.042 240 K CA 0.512 56.784 56.287 -0.025 0.000 0.958 240 K CB -0.116 32.375 32.500 -0.016 0.000 0.766 240 K HN -0.061 nan 8.250 nan 0.000 0.474 241 N N 0.859 119.519 118.700 -0.067 0.000 2.230 241 N HA 0.123 4.861 4.740 -0.003 0.000 0.202 241 N C 0.000 175.460 175.510 -0.084 0.000 1.119 241 N CA 0.180 53.188 53.050 -0.069 0.000 0.851 241 N CB 0.883 39.332 38.487 -0.063 0.000 0.990 241 N HN 0.297 nan 8.380 nan 0.000 0.497 242 A N 0.528 123.277 122.820 -0.119 0.000 2.272 242 A HA 0.816 5.135 4.320 -0.003 0.000 0.275 242 A C -0.020 177.408 177.584 -0.259 0.000 1.096 242 A CA -0.228 51.693 52.037 -0.194 0.000 0.822 242 A CB 0.721 19.551 19.000 -0.283 0.000 1.088 242 A HN 0.176 nan 8.150 nan 0.000 0.495 243 A N -1.640 121.012 122.820 -0.280 0.000 2.606 243 A HA 0.680 4.999 4.320 -0.003 0.000 0.293 243 A C 0.501 177.992 177.584 -0.154 0.000 1.082 243 A CA 0.137 52.050 52.037 -0.207 0.000 0.685 243 A CB 0.481 19.421 19.000 -0.100 0.000 1.284 243 A HN 2.053 nan 8.150 nan 0.000 0.408 244 A N 0.115 122.889 122.820 -0.077 0.000 1.929 244 A HA 0.407 4.726 4.320 -0.003 0.000 0.216 244 A C 0.625 178.220 177.584 0.018 0.000 1.176 244 A CA 1.817 53.865 52.037 0.020 0.000 0.628 244 A CB -0.257 18.771 19.000 0.046 0.000 0.816 244 A HN 1.711 nan 8.150 nan 0.000 0.444 245 L N -0.656 120.566 121.223 -0.002 0.000 2.409 245 L HA 0.649 4.987 4.340 -0.003 0.000 0.272 245 L C -0.582 176.284 176.870 -0.006 0.000 0.980 245 L CA -0.257 54.586 54.840 0.005 0.000 0.826 245 L CB 2.005 44.071 42.059 0.011 0.000 1.268 245 L HN 0.023 nan 8.230 nan 0.000 0.407 246 S N 5.738 121.437 115.700 -0.001 0.000 2.500 246 S HA 0.818 5.286 4.470 -0.003 0.000 0.301 246 S C -0.882 173.719 174.600 0.001 0.000 1.092 246 S CA -0.540 57.656 58.200 -0.007 0.000 1.030 246 S CB 0.847 64.042 63.200 -0.009 0.000 1.031 246 S HN 0.591 nan 8.310 nan 0.000 0.483 247 I N 3.327 123.896 120.570 -0.002 0.000 2.465 247 I HA 0.473 4.642 4.170 -0.003 0.000 0.291 247 I C -0.982 175.136 176.117 0.000 0.000 1.014 247 I CA -0.599 60.703 61.300 0.003 0.000 1.093 247 I CB 2.158 40.162 38.000 0.007 0.000 1.267 247 I HN 0.593 nan 8.210 nan 0.000 0.431 248 D N 6.061 126.462 120.400 0.003 0.000 2.527 248 D HA 0.630 5.269 4.640 -0.003 0.000 0.233 248 D C -1.123 175.179 176.300 0.003 0.000 1.063 248 D CA -0.287 53.714 54.000 0.001 0.000 0.880 248 D CB 2.283 43.083 40.800 0.000 0.000 1.457 248 D HN 0.275 nan 8.370 nan 0.000 0.475 249 I N 2.769 123.339 120.570 0.001 0.000 2.476 249 I HA 0.321 4.489 4.170 -0.003 0.000 0.281 249 I C -0.445 175.672 176.117 0.000 0.000 1.040 249 I CA -0.981 60.321 61.300 0.002 0.000 1.094 249 I CB 1.603 39.605 38.000 0.004 0.000 1.219 249 I HN 0.149 nan 8.210 nan 0.000 0.450 250 V N 3.024 122.938 119.914 0.000 0.000 2.914 250 V HA 0.637 4.756 4.120 -0.003 0.000 0.314 250 V C -0.230 175.863 176.094 -0.001 0.000 1.084 250 V CA -0.933 61.367 62.300 -0.001 0.000 0.963 250 V CB 1.890 33.712 31.823 -0.001 0.000 1.025 250 V HN 0.749 nan 8.190 nan 0.000 0.432 251 K N 1.800 122.199 120.400 -0.002 0.000 2.120 251 K HA 0.384 4.703 4.320 -0.003 0.000 0.245 251 K C -0.159 176.439 176.600 -0.002 0.000 1.024 251 K CA -0.695 55.591 56.287 -0.002 0.000 0.906 251 K CB 0.939 33.437 32.500 -0.003 0.000 1.051 251 K HN 0.795 nan 8.250 nan 0.000 0.491 252 K N 0.931 121.329 120.400 -0.002 0.000 2.295 252 K HA 0.033 4.352 4.320 -0.003 0.000 0.270 252 K C -0.746 175.853 176.600 -0.003 0.000 1.011 252 K CA -0.300 55.986 56.287 -0.002 0.000 0.953 252 K CB 0.565 33.064 32.500 -0.002 0.000 0.956 252 K HN 0.641 nan 8.250 nan 0.000 0.477 253 T N 3.559 118.111 114.554 -0.003 0.000 2.849 253 T HA -0.042 4.307 4.350 -0.003 0.000 0.289 253 T C 0.051 174.749 174.700 -0.003 0.000 1.010 253 T CA 0.651 62.749 62.100 -0.003 0.000 1.161 253 T CB -0.346 68.520 68.868 -0.003 0.000 0.989 253 T HN 0.919 nan 8.240 nan 0.000 0.523 254 N N -0.032 118.666 118.700 -0.003 0.000 2.725 254 N HA -0.151 4.588 4.740 -0.003 0.000 0.249 254 N C 0.444 175.953 175.510 -0.003 0.000 1.103 254 N CA 0.440 53.488 53.050 -0.003 0.000 0.707 254 N CB -0.953 37.532 38.487 -0.003 0.000 1.043 254 N HN 0.912 nan 8.380 nan 0.000 0.553 255 G N -1.304 107.495 108.800 -0.003 0.000 2.488 255 G HA2 0.656 4.614 3.960 -0.003 0.000 0.318 255 G HA3 0.656 4.614 3.960 -0.003 0.000 0.318 255 G C 0.786 175.684 174.900 -0.003 0.000 1.188 255 G CA -0.040 45.059 45.100 -0.003 0.000 0.944 255 G HN 0.219 nan 8.290 nan 0.000 0.495 256 A N -0.934 121.884 122.820 -0.002 0.000 2.169 256 A HA 0.582 4.901 4.320 -0.003 0.000 0.212 256 A C 1.364 178.947 177.584 -0.002 0.000 1.153 256 A CA 1.598 53.634 52.037 -0.002 0.000 0.756 256 A CB -0.556 18.443 19.000 -0.002 0.000 0.813 256 A HN 2.257 nan 8.150 nan 0.000 0.471 257 G N -2.677 106.122 108.800 -0.002 0.000 2.302 257 G HA2 0.409 4.368 3.960 -0.003 0.000 0.264 257 G HA3 0.409 4.368 3.960 -0.003 0.000 0.264 257 G C -0.528 174.371 174.900 -0.002 0.000 1.335 257 G CA 0.141 45.240 45.100 -0.002 0.000 0.982 257 G HN 0.931 nan 8.290 nan 0.000 0.473 258 T N -1.742 112.811 114.554 -0.001 0.000 2.889 258 T HA 0.731 5.079 4.350 -0.003 0.000 0.315 258 T C 0.135 174.836 174.700 0.001 0.000 1.291 258 T CA 0.762 62.862 62.100 -0.000 0.000 1.028 258 T CB 1.399 70.267 68.868 -0.000 0.000 1.235 258 T HN 2.133 nan 8.240 nan 0.000 0.491 259 A N 1.694 124.515 122.820 0.002 0.000 2.545 259 A HA 0.786 5.104 4.320 -0.003 0.000 0.263 259 A C 1.012 178.601 177.584 0.008 0.000 1.202 259 A CA 0.392 52.432 52.037 0.005 0.000 0.959 259 A CB -0.257 18.745 19.000 0.005 0.000 1.124 259 A HN 1.244 nan 8.150 nan 0.000 0.543 260 A N 0.309 123.132 122.820 0.005 0.000 2.483 260 A HA 0.444 4.762 4.320 -0.003 0.000 0.238 260 A C 0.334 177.928 177.584 0.018 0.000 1.070 260 A CA 0.122 52.163 52.037 0.006 0.000 0.770 260 A CB 0.026 19.026 19.000 0.002 0.000 1.008 260 A HN 0.620 nan 8.150 nan 0.000 0.497 261 Q N 0.389 120.206 119.800 0.029 0.000 2.256 261 Q HA 0.448 4.786 4.340 -0.003 0.000 0.232 261 Q C 1.369 177.397 176.000 0.047 0.000 0.965 261 Q CA 0.114 55.948 55.803 0.052 0.000 0.908 261 Q CB 1.105 29.903 28.738 0.100 0.000 1.209 261 Q HN 0.852 nan 8.270 nan 0.000 0.489 262 G N 0.947 109.775 108.800 0.047 0.000 2.624 262 G HA2 0.097 4.056 3.960 -0.003 0.000 0.216 262 G HA3 0.097 4.056 3.960 -0.003 0.000 0.216 262 G C 0.169 175.104 174.900 0.058 0.000 1.274 262 G CA 0.004 45.127 45.100 0.038 0.000 0.856 262 G HN 0.502 nan 8.290 nan 0.000 0.555 263 I N -0.071 120.538 120.570 0.064 0.000 2.406 263 I HA 0.342 4.511 4.170 -0.003 0.000 0.290 263 I C -1.555 174.636 176.117 0.123 0.000 0.999 263 I CA -0.822 60.528 61.300 0.083 0.000 1.124 263 I CB 2.127 40.157 38.000 0.050 0.000 1.289 263 I HN 0.231 nan 8.210 nan 0.000 0.441 264 Y N 7.819 128.128 120.300 0.016 0.000 2.328 264 Y HA 0.647 5.196 4.550 -0.002 0.000 0.336 264 Y C -1.012 174.901 175.900 0.022 0.000 0.960 264 Y CA -0.642 57.469 58.100 0.018 0.000 1.134 264 Y CB 1.091 39.560 38.460 0.015 0.000 1.166 264 Y HN 0.371 nan 8.280 nan 0.000 0.464 265 I N 6.391 126.797 120.570 -0.273 0.000 2.436 265 I HA 0.370 4.538 4.170 -0.003 0.000 0.289 265 I C -0.895 175.048 176.117 -0.291 0.000 1.010 265 I CA -0.709 60.500 61.300 -0.152 0.000 1.098 265 I CB 1.795 39.753 38.000 -0.070 0.000 1.266 265 I HN 0.636 nan 8.210 nan 0.000 0.434 266 N N 3.067 121.706 118.700 -0.101 0.000 2.357 266 N HA 0.432 5.171 4.740 -0.003 0.000 0.284 266 N C -1.541 173.974 175.510 0.009 0.000 1.236 266 N CA -0.472 52.540 53.050 -0.064 0.000 0.774 266 N CB 2.429 40.945 38.487 0.048 0.000 1.534 266 N HN 0.387 nan 8.380 nan 0.000 0.478 267 S N 0.245 115.950 115.700 0.008 0.000 2.667 267 S HA 0.266 4.735 4.470 -0.003 0.000 0.304 267 S C 0.856 175.473 174.600 0.029 0.000 1.135 267 S CA -0.266 57.947 58.200 0.022 0.000 1.125 267 S CB -0.262 62.945 63.200 0.011 0.000 0.996 267 S HN 0.638 nan 8.310 nan 0.000 0.474 268 T N 1.358 115.936 114.554 0.041 0.000 2.915 268 T HA -0.100 4.248 4.350 -0.003 0.000 0.269 268 T C 1.690 176.407 174.700 0.028 0.000 1.071 268 T CA 1.456 63.580 62.100 0.040 0.000 1.132 268 T CB -0.407 68.488 68.868 0.046 0.000 0.878 268 T HN 0.643 nan 8.240 nan 0.000 0.479 269 S N 0.416 116.130 115.700 0.023 0.000 2.517 269 S HA 0.509 4.978 4.470 -0.003 0.000 0.214 269 S C 1.146 175.754 174.600 0.013 0.000 0.991 269 S CA -0.026 58.184 58.200 0.017 0.000 0.906 269 S CB -0.356 62.853 63.200 0.016 0.000 0.789 269 S HN 1.434 nan 8.310 nan 0.000 0.513 270 G N 0.304 109.111 108.800 0.013 0.000 3.338 270 G HA2 0.107 4.066 3.960 -0.003 0.000 0.686 270 G HA3 0.107 4.066 3.960 -0.003 0.000 0.686 270 G C -0.585 174.319 174.900 0.006 0.000 1.053 270 G CA -0.342 44.763 45.100 0.008 0.000 0.852 270 G HN 0.640 nan 8.290 nan 0.000 0.545 271 T N 0.003 114.559 114.554 0.003 0.000 2.908 271 T HA 0.769 5.118 4.350 -0.003 0.000 0.290 271 T C 1.542 176.239 174.700 -0.004 0.000 1.034 271 T CA 0.850 62.951 62.100 0.000 0.000 1.010 271 T CB 1.470 70.339 68.868 0.002 0.000 1.068 271 T HN 1.720 nan 8.240 nan 0.000 0.481 272 T N 0.391 114.940 114.554 -0.009 0.000 3.069 272 T HA 0.372 4.721 4.350 -0.003 0.000 0.252 272 T C 1.044 175.730 174.700 -0.024 0.000 1.053 272 T CA 0.029 62.120 62.100 -0.015 0.000 0.964 272 T CB -0.149 68.708 68.868 -0.018 0.000 1.005 272 T HN 0.701 nan 8.240 nan 0.000 0.532 273 G N 0.991 109.778 108.800 -0.020 0.000 2.599 273 G HA2 0.437 4.396 3.960 -0.003 0.000 0.264 273 G HA3 0.437 4.396 3.960 -0.003 0.000 0.264 273 G C -0.620 174.264 174.900 -0.027 0.000 1.200 273 G CA -0.928 44.155 45.100 -0.030 0.000 0.896 273 G HN 0.385 nan 8.290 nan 0.000 0.536 274 K N 0.052 120.426 120.400 -0.044 0.000 2.368 274 K HA 0.159 4.478 4.320 -0.003 0.000 0.282 274 K C 1.074 177.684 176.600 0.017 0.000 1.035 274 K CA -0.200 56.071 56.287 -0.026 0.000 0.973 274 K CB 1.106 33.555 32.500 -0.085 0.000 0.957 274 K HN 0.308 nan 8.250 nan 0.000 0.474 275 L N 3.023 124.272 121.223 0.045 0.000 2.270 275 L HA 0.054 4.392 4.340 -0.003 0.000 0.210 275 L C 0.231 177.142 176.870 0.068 0.000 1.104 275 L CA 0.275 55.142 54.840 0.044 0.000 0.804 275 L CB 0.082 42.161 42.059 0.034 0.000 0.937 275 L HN 0.430 nan 8.230 nan 0.000 0.450 276 L N -0.179 121.111 121.223 0.111 0.000 2.482 276 L HA 0.459 4.797 4.340 -0.003 0.000 0.269 276 L C -0.766 176.228 176.870 0.207 0.000 0.967 276 L CA -0.348 54.581 54.840 0.148 0.000 0.851 276 L CB 1.543 43.708 42.059 0.177 0.000 1.242 276 L HN -0.047 nan 8.230 nan 0.000 0.404 277 R N 5.788 126.394 120.500 0.176 0.000 2.451 277 R HA 0.720 5.058 4.340 -0.003 0.000 0.307 277 R C -1.670 174.752 176.300 0.202 0.000 0.965 277 R CA -0.512 55.711 56.100 0.204 0.000 0.865 277 R CB 1.125 31.484 30.300 0.099 0.000 1.174 277 R HN 0.776 nan 8.270 nan 0.000 0.455 278 I N 5.168 125.903 120.570 0.275 0.000 2.389 278 I HA 0.472 4.641 4.170 -0.003 0.000 0.288 278 I C -0.157 176.083 176.117 0.205 0.000 0.999 278 I CA -0.808 60.622 61.300 0.217 0.000 1.129 278 I CB 1.784 39.923 38.000 0.230 0.000 1.288 278 I HN 0.530 nan 8.210 nan 0.000 0.444 279 R N 4.113 124.698 120.500 0.142 0.000 2.888 279 R HA 0.590 4.928 4.340 -0.003 0.000 0.266 279 R C -0.959 175.396 176.300 0.093 0.000 1.020 279 R CA -1.146 55.029 56.100 0.125 0.000 0.963 279 R CB 1.886 32.247 30.300 0.102 0.000 1.197 279 R HN 0.403 nan 8.270 nan 0.000 0.481 280 N N 1.119 119.870 118.700 0.084 0.000 2.336 280 N HA 0.257 4.995 4.740 -0.003 0.000 0.290 280 N C -0.417 175.127 175.510 0.057 0.000 1.058 280 N CA -0.567 52.521 53.050 0.064 0.000 0.865 280 N CB 1.363 39.886 38.487 0.059 0.000 1.581 280 N HN 0.712 nan 8.380 nan 0.000 0.480 281 L N 1.976 123.228 121.223 0.047 0.000 3.737 281 L HA -0.328 4.011 4.340 -0.003 0.000 0.418 281 L C -0.004 176.892 176.870 0.042 0.000 1.216 281 L CA 0.678 55.543 54.840 0.041 0.000 0.915 281 L CB -1.875 40.207 42.059 0.038 0.000 1.834 281 L HN 0.763 nan 8.230 nan 0.000 0.943 282 S N -1.626 114.101 115.700 0.046 0.000 3.587 282 S HA -0.206 4.263 4.470 -0.003 0.000 0.337 282 S C 0.137 174.767 174.600 0.050 0.000 1.119 282 S CA 1.428 59.654 58.200 0.044 0.000 0.976 282 S CB -0.774 62.445 63.200 0.031 0.000 0.922 282 S HN 0.786 nan 8.310 nan 0.000 0.503 283 D N 0.927 121.367 120.400 0.067 0.000 2.629 283 D HA 0.450 5.088 4.640 -0.003 0.000 0.250 283 D C -0.826 175.547 176.300 0.121 0.000 1.126 283 D CA -0.581 53.468 54.000 0.082 0.000 0.852 283 D CB 0.961 41.809 40.800 0.079 0.000 1.335 283 D HN -0.056 nan 8.370 nan 0.000 0.518 284 D N 3.111 123.598 120.400 0.145 0.000 2.531 284 D HA 0.037 4.675 4.640 -0.003 0.000 0.239 284 D C 0.723 177.203 176.300 0.300 0.000 1.144 284 D CA 0.324 54.467 54.000 0.239 0.000 0.869 284 D CB 0.976 41.944 40.800 0.280 0.000 1.160 284 D HN 0.275 nan 8.370 nan 0.000 0.484 285 K N 1.601 122.180 120.400 0.299 0.000 2.399 285 K HA 0.174 4.492 4.320 -0.003 0.000 0.196 285 K C 0.031 176.810 176.600 0.299 0.000 1.117 285 K CA -0.035 56.409 56.287 0.262 0.000 0.965 285 K CB 0.885 33.494 32.500 0.182 0.000 0.983 285 K HN 0.442 nan 8.250 nan 0.000 0.531 286 F N 1.141 121.191 119.950 0.166 0.000 2.672 286 F HA 0.391 4.917 4.527 -0.002 0.000 0.311 286 F C -2.058 173.859 175.800 0.195 0.000 1.113 286 F CA -1.301 56.739 58.000 0.066 0.000 0.996 286 F CB 1.165 40.166 39.000 0.001 0.000 1.286 286 F HN 0.067 nan 8.300 nan 0.000 0.441 287 Y N 2.585 122.720 120.300 -0.275 0.000 2.624 287 Y HA 0.749 5.297 4.550 -0.004 0.000 0.334 287 Y C -2.278 173.516 175.900 -0.177 0.000 1.155 287 Y CA -1.808 56.253 58.100 -0.065 0.000 1.046 287 Y CB 0.925 39.406 38.460 0.036 0.000 1.316 287 Y HN 0.381 nan 8.280 nan 0.000 0.457 288 V N 3.593 123.655 119.914 0.247 0.000 2.357 288 V HA 0.374 4.493 4.120 -0.003 0.000 0.284 288 V C -0.098 176.128 176.094 0.220 0.000 1.018 288 V CA -1.087 61.334 62.300 0.203 0.000 0.841 288 V CB 1.057 32.989 31.823 0.180 0.000 0.991 288 V HN 0.763 nan 8.190 nan 0.000 0.437 289 K N 2.122 122.650 120.400 0.214 0.000 2.149 289 K HA 0.160 4.478 4.320 -0.003 0.000 0.245 289 K C 1.485 178.124 176.600 0.064 0.000 1.024 289 K CA 0.389 56.749 56.287 0.122 0.000 0.899 289 K CB 0.373 32.935 32.500 0.104 0.000 1.038 289 K HN 0.752 nan 8.250 nan 0.000 0.496 290 S N 0.253 115.969 115.700 0.027 0.000 2.442 290 S HA -0.156 4.313 4.470 -0.003 0.000 0.236 290 S C 1.107 175.718 174.600 0.017 0.000 1.007 290 S CA 1.622 59.831 58.200 0.015 0.000 0.965 290 S CB -0.355 62.845 63.200 -0.000 0.000 0.773 290 S HN 0.757 nan 8.310 nan 0.000 0.504 291 D N -0.249 120.164 120.400 0.021 0.000 2.349 291 D HA 0.287 4.926 4.640 -0.003 0.000 0.214 291 D C 1.409 177.725 176.300 0.026 0.000 1.063 291 D CA 0.587 54.597 54.000 0.017 0.000 0.847 291 D CB -0.372 40.434 40.800 0.009 0.000 0.933 291 D HN 0.581 nan 8.370 nan 0.000 0.513 292 G N -0.559 108.268 108.800 0.045 0.000 2.194 292 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.236 292 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.236 292 G C 0.673 175.624 174.900 0.085 0.000 0.987 292 G CA -0.080 45.059 45.100 0.064 0.000 0.635 292 G HN 0.758 nan 8.290 nan 0.000 0.520 293 G N 0.538 109.366 108.800 0.045 0.000 2.442 293 G HA2 0.650 4.608 3.960 -0.003 0.000 0.249 293 G HA3 0.650 4.608 3.960 -0.003 0.000 0.249 293 G C -0.038 174.870 174.900 0.014 0.000 1.263 293 G CA 0.232 45.321 45.100 -0.018 0.000 0.846 293 G HN 1.278 nan 8.290 nan 0.000 0.555 294 F N 0.873 120.760 119.950 -0.105 0.000 2.575 294 F HA 0.788 5.314 4.527 -0.001 0.000 0.330 294 F C -1.085 174.487 175.800 -0.380 0.000 1.056 294 F CA -2.164 55.659 58.000 -0.294 0.000 0.964 294 F CB 1.770 40.541 39.000 -0.382 0.000 1.258 294 F HN 0.464 nan 8.300 nan 0.000 0.484 295 Y N 1.449 121.325 120.300 -0.708 0.000 2.425 295 Y HA 0.767 5.316 4.550 -0.003 0.000 0.344 295 Y C -1.441 174.125 175.900 -0.557 0.000 0.969 295 Y CA -1.468 56.184 58.100 -0.747 0.000 1.052 295 Y CB 1.687 39.326 38.460 -1.369 0.000 1.215 295 Y HN 1.064 nan 8.280 nan 0.000 0.451 296 A N 6.027 128.342 122.820 -0.842 0.000 2.356 296 A HA 0.424 4.743 4.320 -0.003 0.000 0.310 296 A C 0.281 177.364 177.584 -0.834 0.000 1.075 296 A CA -0.811 50.902 52.037 -0.541 0.000 0.746 296 A CB 1.480 20.512 19.000 0.053 0.000 1.221 296 A HN 0.962 nan 8.150 nan 0.000 0.443 297 K N 0.885 120.975 120.400 -0.518 0.000 2.211 297 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 297 K C 0.285 176.813 176.600 -0.120 0.000 1.050 297 K CA 1.529 57.658 56.287 -0.263 0.000 0.945 297 K CB 0.132 32.651 32.500 0.030 0.000 0.732 297 K HN 0.761 nan 8.250 nan 0.000 0.451 298 E N -0.373 119.777 120.200 -0.084 0.000 2.410 298 E HA 0.157 4.505 4.350 -0.003 0.000 0.269 298 E C -0.847 175.735 176.600 -0.030 0.000 0.937 298 E CA -0.689 55.689 56.400 -0.036 0.000 0.793 298 E CB 1.337 31.030 29.700 -0.010 0.000 1.314 298 E HN -0.112 nan 8.360 nan 0.000 0.447 299 T N 1.343 115.887 114.554 -0.016 0.000 2.903 299 T HA 0.112 4.461 4.350 -0.003 0.000 0.299 299 T C -0.016 174.678 174.700 -0.009 0.000 1.041 299 T CA 0.754 62.849 62.100 -0.009 0.000 1.138 299 T CB 0.118 68.983 68.868 -0.005 0.000 1.040 299 T HN 0.249 nan 8.240 nan 0.000 0.524 300 S N 1.628 117.326 115.700 -0.003 0.000 2.632 300 S HA 0.618 5.086 4.470 -0.003 0.000 0.289 300 S C -0.922 173.673 174.600 -0.009 0.000 1.115 300 S CA -0.880 57.316 58.200 -0.007 0.000 0.889 300 S CB 2.398 65.605 63.200 0.012 0.000 1.116 300 S HN 0.762 nan 8.310 nan 0.000 0.486 301 Q N 1.133 120.920 119.800 -0.021 0.000 2.331 301 Q HA 0.673 5.012 4.340 -0.003 0.000 0.272 301 Q C -1.974 174.010 176.000 -0.026 0.000 1.062 301 Q CA -0.540 55.252 55.803 -0.019 0.000 0.806 301 Q CB 1.266 29.991 28.738 -0.022 0.000 1.312 301 Q HN 0.679 nan 8.270 nan 0.000 0.431 302 I N 2.741 123.301 120.570 -0.016 0.000 2.436 302 I HA 0.252 4.421 4.170 -0.003 0.000 0.289 302 I C -0.805 175.304 176.117 -0.014 0.000 1.010 302 I CA -0.772 60.516 61.300 -0.019 0.000 1.098 302 I CB 1.893 39.888 38.000 -0.010 0.000 1.266 302 I HN 0.566 nan 8.210 nan 0.000 0.434 303 D N 6.141 126.530 120.400 -0.018 0.000 2.845 303 D HA 0.459 5.097 4.640 -0.003 0.000 0.235 303 D C 0.343 176.636 176.300 -0.011 0.000 1.158 303 D CA 0.461 54.453 54.000 -0.014 0.000 0.990 303 D CB 0.637 41.427 40.800 -0.017 0.000 1.094 303 D HN 0.832 nan 8.370 nan 0.000 0.486 304 G N 0.302 109.098 108.800 -0.006 0.000 2.315 304 G HA2 0.095 4.053 3.960 -0.003 0.000 0.294 304 G HA3 0.095 4.053 3.960 -0.003 0.000 0.294 304 G C -0.888 174.013 174.900 0.001 0.000 1.300 304 G CA -1.010 44.088 45.100 -0.004 0.000 0.843 304 G HN 0.223 nan 8.290 nan 0.000 0.527 305 N N -1.492 117.210 118.700 0.004 0.000 2.448 305 N HA 0.703 5.441 4.740 -0.003 0.000 0.274 305 N C -0.801 174.716 175.510 0.011 0.000 1.239 305 N CA -0.439 52.616 53.050 0.008 0.000 0.982 305 N CB 1.601 40.094 38.487 0.009 0.000 1.199 305 N HN 0.526 nan 8.380 nan 0.000 0.576 306 L N 0.108 121.340 121.223 0.016 0.000 2.404 306 L HA 0.392 4.731 4.340 -0.003 0.000 0.272 306 L C -1.377 175.505 176.870 0.019 0.000 0.980 306 L CA -0.569 54.284 54.840 0.022 0.000 0.836 306 L CB 1.157 43.234 42.059 0.030 0.000 1.238 306 L HN 0.388 nan 8.230 nan 0.000 0.408 307 K N 6.245 126.657 120.400 0.019 0.000 2.258 307 K HA 0.672 4.990 4.320 -0.003 0.000 0.284 307 K C -1.141 175.466 176.600 0.011 0.000 1.051 307 K CA -0.605 55.691 56.287 0.014 0.000 0.923 307 K CB 1.022 33.531 32.500 0.014 0.000 1.046 307 K HN 0.457 nan 8.250 nan 0.000 0.474 308 L N -1.002 120.221 121.223 0.001 0.000 2.654 308 L HA 0.531 4.869 4.340 -0.003 0.000 0.257 308 L C -0.706 176.147 176.870 -0.027 0.000 1.093 308 L CA -1.280 53.549 54.840 -0.017 0.000 0.903 308 L CB 0.129 42.169 42.059 -0.031 0.000 1.520 308 L HN 0.309 nan 8.230 nan 0.000 0.402 309 K N 0.140 120.508 120.400 -0.053 0.000 2.126 309 K HA 0.276 4.594 4.320 -0.003 0.000 0.257 309 K C -0.945 175.621 176.600 -0.057 0.000 1.007 309 K CA -0.773 55.485 56.287 -0.048 0.000 0.928 309 K CB 0.445 32.908 32.500 -0.062 0.000 1.013 309 K HN 0.597 nan 8.250 nan 0.000 0.473 310 D N 3.308 123.696 120.400 -0.021 0.000 2.488 310 D HA 0.025 4.664 4.640 -0.003 0.000 0.238 310 D C -1.987 174.274 176.300 -0.064 0.000 1.138 310 D CA -0.753 53.242 54.000 -0.008 0.000 0.873 310 D CB 0.087 40.926 40.800 0.065 0.000 1.183 310 D HN 0.239 nan 8.370 nan 0.000 0.458 311 P HA 0.038 nan 4.420 nan 0.000 0.271 311 P C 0.354 177.656 177.300 0.004 0.000 1.218 311 P CA -0.116 62.926 63.100 -0.096 0.000 0.780 311 P CB 0.764 32.276 31.700 -0.314 0.000 0.901 312 T N -1.959 112.758 114.554 0.272 0.000 3.004 312 T HA 0.506 4.855 4.350 -0.003 0.000 0.266 312 T C 0.529 175.201 174.700 -0.046 0.000 0.986 312 T CA -0.080 62.081 62.100 0.103 0.000 0.902 312 T CB 0.170 69.108 68.868 0.117 0.000 1.118 312 T HN 0.540 nan 8.240 nan 0.000 0.522 313 A N 1.050 123.701 122.820 -0.281 0.000 2.386 313 A HA 0.732 5.050 4.320 -0.003 0.000 0.308 313 A C 0.633 178.017 177.584 -0.334 0.000 1.128 313 A CA -0.781 50.985 52.037 -0.451 0.000 0.789 313 A CB 0.943 19.457 19.000 -0.811 0.000 1.325 313 A HN 0.017 nan 8.150 nan 0.000 0.437 314 N N 0.904 119.475 118.700 -0.215 0.000 2.223 314 N HA -0.139 4.599 4.740 -0.003 0.000 0.185 314 N C 0.720 176.165 175.510 -0.109 0.000 1.016 314 N CA 1.812 54.787 53.050 -0.124 0.000 0.863 314 N CB -0.022 38.416 38.487 -0.081 0.000 0.983 314 N HN 0.795 nan 8.380 nan 0.000 0.429 315 D N -1.135 119.179 120.400 -0.144 0.000 2.328 315 D HA -0.047 4.591 4.640 -0.003 0.000 0.221 315 D C -0.104 176.206 176.300 0.016 0.000 1.072 315 D CA -0.104 53.858 54.000 -0.064 0.000 0.850 315 D CB -0.931 39.839 40.800 -0.051 0.000 0.922 315 D HN 0.319 nan 8.370 nan 0.000 0.516 316 H N 0.339 119.360 119.070 -0.081 0.000 2.652 316 H HA 0.466 5.022 4.556 -0.001 0.000 0.349 316 H C 0.404 175.671 175.328 -0.101 0.000 1.099 316 H CA -0.730 55.261 56.048 -0.096 0.000 1.417 316 H CB 1.220 30.910 29.762 -0.119 0.000 1.457 316 H HN 0.118 nan 8.280 nan 0.000 0.568 317 A N 2.522 125.361 122.820 0.031 0.000 2.511 317 A HA 0.396 4.715 4.320 -0.003 0.000 0.242 317 A C 0.313 177.868 177.584 -0.048 0.000 1.069 317 A CA -0.082 51.949 52.037 -0.011 0.000 0.763 317 A CB -0.067 18.924 19.000 -0.014 0.000 1.001 317 A HN 0.792 nan 8.150 nan 0.000 0.498 318 A N 2.328 125.120 122.820 -0.047 0.000 2.322 318 A HA 0.646 4.965 4.320 -0.003 0.000 0.269 318 A C 0.837 178.428 177.584 0.012 0.000 1.094 318 A CA 0.267 52.267 52.037 -0.062 0.000 0.807 318 A CB 0.009 19.012 19.000 0.005 0.000 1.047 318 A HN 1.458 nan 8.150 nan 0.000 0.487 319 T N -1.034 113.552 114.554 0.053 0.000 2.936 319 T HA 0.369 4.717 4.350 -0.003 0.000 0.282 319 T C 0.996 175.761 174.700 0.108 0.000 1.003 319 T CA -0.339 61.804 62.100 0.072 0.000 1.005 319 T CB 1.233 70.140 68.868 0.066 0.000 1.097 319 T HN 0.668 nan 8.240 nan 0.000 0.532 320 K N 0.187 120.631 120.400 0.072 0.000 2.057 320 K HA -0.066 4.252 4.320 -0.003 0.000 0.207 320 K C 2.395 179.035 176.600 0.068 0.000 1.049 320 K CA 1.226 57.550 56.287 0.062 0.000 0.931 320 K CB -0.824 31.699 32.500 0.040 0.000 0.714 320 K HN 0.705 nan 8.250 nan 0.000 0.440 321 A N 0.692 123.556 122.820 0.072 0.000 1.851 321 A HA -0.243 4.076 4.320 -0.003 0.000 0.216 321 A C 2.084 179.718 177.584 0.083 0.000 1.195 321 A CA 1.736 53.812 52.037 0.065 0.000 0.622 321 A CB -1.194 17.845 19.000 0.066 0.000 0.831 321 A HN 0.573 nan 8.150 nan 0.000 0.444 322 Y N 0.594 120.900 120.300 0.010 0.000 2.151 322 Y HA -0.241 4.307 4.550 -0.003 0.000 0.284 322 Y C 2.423 178.330 175.900 0.012 0.000 1.166 322 Y CA 2.139 60.247 58.100 0.013 0.000 1.163 322 Y CB -0.297 38.174 38.460 0.017 0.000 0.974 322 Y HN 0.082 nan 8.280 nan 0.000 0.511 323 V N 0.246 120.241 119.914 0.135 0.000 2.270 323 V HA -0.294 3.825 4.120 -0.003 0.000 0.245 323 V C 2.028 178.102 176.094 -0.032 0.000 1.043 323 V CA 2.155 64.485 62.300 0.049 0.000 1.014 323 V CB -0.715 31.158 31.823 0.084 0.000 0.645 323 V HN 0.365 nan 8.190 nan 0.000 0.447 324 D N -0.055 120.337 120.400 -0.012 0.000 2.123 324 D HA -0.199 4.440 4.640 -0.003 0.000 0.196 324 D C 2.153 178.419 176.300 -0.056 0.000 0.992 324 D CA 1.452 55.437 54.000 -0.024 0.000 0.833 324 D CB -0.248 40.548 40.800 -0.007 0.000 0.954 324 D HN 0.401 nan 8.370 nan 0.000 0.455 325 K N 0.515 120.861 120.400 -0.089 0.000 2.057 325 K HA -0.052 4.266 4.320 -0.003 0.000 0.206 325 K C 1.978 178.484 176.600 -0.157 0.000 1.050 325 K CA 1.131 57.349 56.287 -0.116 0.000 0.935 325 K CB -0.008 32.413 32.500 -0.131 0.000 0.715 325 K HN 0.031 nan 8.250 nan 0.000 0.439 326 A N 1.525 124.201 122.820 -0.239 0.000 1.930 326 A HA -0.107 4.212 4.320 -0.003 0.000 0.217 326 A C 2.018 179.536 177.584 -0.110 0.000 1.175 326 A CA 0.965 52.870 52.037 -0.220 0.000 0.627 326 A CB -0.343 18.477 19.000 -0.301 0.000 0.815 326 A HN 0.249 nan 8.150 nan 0.000 0.443 327 I N -0.107 120.414 120.570 -0.082 0.000 2.202 327 I HA -0.166 4.003 4.170 -0.003 0.000 0.242 327 I C 2.823 178.915 176.117 -0.041 0.000 1.091 327 I CA 1.965 63.237 61.300 -0.046 0.000 1.368 327 I CB -1.291 36.691 38.000 -0.030 0.000 1.058 327 I HN 0.462 nan 8.210 nan 0.000 0.410 328 S N 0.352 116.025 115.700 -0.045 0.000 2.382 328 S HA -0.216 4.252 4.470 -0.003 0.000 0.228 328 S C 1.904 176.482 174.600 -0.036 0.000 1.027 328 S CA 1.434 59.612 58.200 -0.036 0.000 0.991 328 S CB -0.210 62.969 63.200 -0.034 0.000 0.823 328 S HN 0.418 nan 8.310 nan 0.000 0.469 329 E N -0.067 120.104 120.200 -0.049 0.000 2.058 329 E HA -0.155 4.194 4.350 -0.003 0.000 0.194 329 E C 2.024 178.606 176.600 -0.031 0.000 0.997 329 E CA 1.434 57.809 56.400 -0.042 0.000 0.801 329 E CB -0.262 29.403 29.700 -0.058 0.000 0.746 329 E HN 0.442 nan 8.360 nan 0.000 0.450 330 L N 1.558 122.761 121.223 -0.033 0.000 2.093 330 L HA -0.146 4.193 4.340 -0.003 0.000 0.208 330 L C 2.161 179.022 176.870 -0.014 0.000 1.085 330 L CA 1.740 56.568 54.840 -0.021 0.000 0.755 330 L CB -0.318 41.729 42.059 -0.020 0.000 0.904 330 L HN -0.079 nan 8.230 nan 0.000 0.435 331 K N -0.596 119.794 120.400 -0.016 0.000 2.057 331 K HA -0.218 4.100 4.320 -0.003 0.000 0.207 331 K C 2.137 178.732 176.600 -0.010 0.000 1.049 331 K CA 1.554 57.834 56.287 -0.012 0.000 0.931 331 K CB 0.030 32.521 32.500 -0.014 0.000 0.714 331 K HN 0.290 nan 8.250 nan 0.000 0.440 332 K N 0.810 121.203 120.400 -0.011 0.000 1.973 332 K HA -0.128 4.190 4.320 -0.003 0.000 0.212 332 K C 2.174 178.775 176.600 0.001 0.000 1.047 332 K CA 1.470 57.753 56.287 -0.007 0.000 0.937 332 K CB -0.322 32.173 32.500 -0.009 0.000 0.721 332 K HN 0.142 nan 8.250 nan 0.000 0.440 333 L N 1.096 122.319 121.223 0.000 0.000 2.043 333 L HA -0.228 4.110 4.340 -0.003 0.000 0.212 333 L C 2.229 179.107 176.870 0.013 0.000 1.075 333 L CA 1.371 56.215 54.840 0.008 0.000 0.752 333 L CB -0.109 41.951 42.059 0.002 0.000 0.891 333 L HN 0.253 nan 8.230 nan 0.000 0.432 334 I N -1.119 119.456 120.570 0.007 0.000 2.500 334 I HA -0.234 3.934 4.170 -0.003 0.000 0.252 334 I C 1.898 178.022 176.117 0.013 0.000 1.142 334 I CA 0.392 61.697 61.300 0.009 0.000 1.451 334 I CB 0.190 38.192 38.000 0.003 0.000 1.093 334 I HN 0.229 nan 8.210 nan 0.000 0.430 335 L N 0.606 121.834 121.223 0.009 0.000 2.456 335 L HA -0.132 4.207 4.340 -0.003 0.000 0.224 335 L C 1.417 178.301 176.870 0.023 0.000 1.148 335 L CA 1.335 56.178 54.840 0.006 0.000 0.825 335 L CB -0.829 41.225 42.059 -0.008 0.000 0.937 335 L HN 0.240 nan 8.230 nan 0.000 0.450 336 K N -1.434 118.990 120.400 0.040 0.000 3.533 336 K HA -0.273 4.045 4.320 -0.003 0.000 0.289 336 K C 0.546 177.229 176.600 0.138 0.000 1.317 336 K CA 0.793 57.129 56.287 0.081 0.000 0.967 336 K CB -1.082 31.489 32.500 0.118 0.000 1.323 336 K HN 0.139 nan 8.250 nan 0.000 0.477 337 K N 0.529 121.003 120.400 0.124 0.000 3.257 337 K HA -0.246 4.072 4.320 -0.003 0.000 0.270 337 K C -0.509 176.249 176.600 0.264 0.000 0.984 337 K CA 1.550 57.937 56.287 0.166 0.000 0.739 337 K CB -1.408 31.137 32.500 0.075 0.000 1.351 337 K HN 0.672 nan 8.250 nan 0.000 0.463 338 H N 0.000 119.068 119.070 -0.003 0.000 2.539 338 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 338 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 338 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 338 H HN 0.000 nan 8.280 nan 0.000 0.496