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 3gu8_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL IGELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXX QF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.316 174.700 -0.640 0.000 1.109 2 T CA 0.000 61.898 62.100 -0.337 0.000 1.349 2 T CB 0.000 68.707 68.868 -0.268 0.000 0.612 3 V N 3.187 122.756 119.914 -0.574 0.000 2.547 3 V HA 0.762 4.917 4.120 0.058 0.000 0.299 3 V C -0.735 174.981 176.094 -0.629 0.000 1.040 3 V CA -0.637 61.316 62.300 -0.579 0.000 0.913 3 V CB 1.067 32.730 31.823 -0.267 0.000 0.992 3 V HN 0.757 nan 8.190 nan 0.000 0.449 4 F N 1.354 121.256 119.950 -0.080 0.000 2.585 4 F HA 0.607 5.166 4.527 0.053 0.000 0.350 4 F C 0.844 176.552 175.800 -0.154 0.000 1.074 4 F CA -1.417 56.509 58.000 -0.125 0.000 1.032 4 F CB 0.630 39.565 39.000 -0.109 0.000 1.330 4 F HN 0.231 nan 8.300 nan 0.000 0.495 5 R N 0.893 121.356 120.500 -0.061 0.000 2.458 5 R HA 0.043 4.418 4.340 0.058 0.000 0.303 5 R C 0.007 176.284 176.300 -0.039 0.000 1.013 5 R CA 0.240 56.196 56.100 -0.240 0.000 1.026 5 R CB 0.110 29.932 30.300 -0.797 0.000 0.948 5 R HN 0.716 nan 8.270 nan 0.000 0.417 6 Q N 1.384 121.202 119.800 0.030 0.000 2.247 6 Q HA 0.045 4.420 4.340 0.058 0.000 0.204 6 Q C -0.319 175.781 176.000 0.168 0.000 0.872 6 Q CA 0.030 55.900 55.803 0.112 0.000 0.951 6 Q CB 0.720 29.498 28.738 0.068 0.000 1.099 6 Q HN 0.568 nan 8.270 nan 0.000 0.501 7 E N 1.327 121.656 120.200 0.216 0.000 2.408 7 E HA -0.002 4.383 4.350 0.058 0.000 0.259 7 E C -0.109 176.712 176.600 0.368 0.000 1.110 7 E CA -0.282 56.303 56.400 0.309 0.000 0.929 7 E CB 0.426 30.380 29.700 0.424 0.000 0.971 7 E HN 0.027 nan 8.360 nan 0.000 0.438 8 N N 1.197 120.067 118.700 0.283 0.000 2.452 8 N HA -0.054 4.721 4.740 0.058 0.000 0.266 8 N C 0.762 176.389 175.510 0.196 0.000 1.175 8 N CA 0.090 53.260 53.050 0.201 0.000 0.945 8 N CB 1.170 39.733 38.487 0.127 0.000 1.063 8 N HN 0.235 nan 8.380 nan 0.000 0.472 9 V N 3.317 123.252 119.914 0.035 0.000 2.278 9 V HA -0.275 3.880 4.120 0.058 0.000 0.251 9 V C 1.480 177.613 176.094 0.065 0.000 1.062 9 V CA 1.883 64.064 62.300 -0.197 0.000 1.038 9 V CB -0.366 31.311 31.823 -0.243 0.000 0.646 9 V HN 0.673 nan 8.190 nan 0.000 0.447 10 D N -0.194 120.257 120.400 0.084 0.000 2.309 10 D HA -0.142 4.533 4.640 0.058 0.000 0.212 10 D C 1.648 177.968 176.300 0.033 0.000 0.968 10 D CA 1.073 55.122 54.000 0.082 0.000 0.882 10 D CB -0.264 40.573 40.800 0.062 0.000 0.918 10 D HN 0.491 nan 8.370 nan 0.000 0.503 11 D N -0.849 119.549 120.400 -0.004 0.000 2.317 11 D HA -0.072 4.603 4.640 0.058 0.000 0.211 11 D C 1.096 177.135 176.300 -0.435 0.000 0.966 11 D CA 0.605 54.470 54.000 -0.226 0.000 0.876 11 D CB 0.054 40.657 40.800 -0.327 0.000 0.927 11 D HN 0.391 nan 8.370 nan 0.000 0.519 12 Y N -1.949 118.363 120.300 0.020 0.000 2.423 12 Y HA 0.217 4.803 4.550 0.059 0.000 0.257 12 Y C -0.151 175.567 175.900 -0.303 0.000 1.087 12 Y CA -0.232 57.812 58.100 -0.093 0.000 1.258 12 Y CB 0.708 39.159 38.460 -0.016 0.000 1.237 12 Y HN -0.194 nan 8.280 nan 0.000 0.517 13 Y N 0.058 120.409 120.300 0.086 0.000 2.524 13 Y HA 0.400 4.986 4.550 0.059 0.000 0.347 13 Y C -0.714 175.215 175.900 0.049 0.000 1.005 13 Y CA -1.695 56.446 58.100 0.069 0.000 1.025 13 Y CB 1.504 39.987 38.460 0.038 0.000 1.275 13 Y HN -0.192 nan 8.280 nan 0.000 0.460 14 D N 1.413 121.938 120.400 0.208 0.000 2.192 14 D HA 0.301 4.976 4.640 0.058 0.000 0.246 14 D C -0.414 175.984 176.300 0.164 0.000 1.042 14 D CA -0.240 53.846 54.000 0.144 0.000 0.847 14 D CB 1.992 42.846 40.800 0.090 0.000 1.186 14 D HN 0.588 nan 8.370 nan 0.000 0.461 15 T N -1.170 113.464 114.554 0.133 0.000 2.928 15 T HA 0.703 5.088 4.350 0.058 0.000 0.284 15 T C 0.552 175.301 174.700 0.082 0.000 1.008 15 T CA -0.671 61.504 62.100 0.125 0.000 1.057 15 T CB 2.133 71.076 68.868 0.126 0.000 1.018 15 T HN 0.354 nan 8.240 nan 0.000 0.493 16 G N 0.297 109.143 108.800 0.076 0.000 3.377 16 G HA2 0.420 4.415 3.960 0.058 0.000 0.182 16 G HA3 0.420 4.415 3.960 0.058 0.000 0.182 16 G C -0.382 174.543 174.900 0.042 0.000 1.166 16 G CA -0.697 44.434 45.100 0.052 0.000 0.771 16 G HN 0.981 nan 8.290 nan 0.000 0.701 17 E N 0.862 121.086 120.200 0.040 0.000 2.481 17 E HA 0.030 4.415 4.350 0.058 0.000 0.263 17 E C -0.224 176.401 176.600 0.041 0.000 0.992 17 E CA 0.110 56.531 56.400 0.035 0.000 0.938 17 E CB 0.463 30.184 29.700 0.035 0.000 0.933 17 E HN 0.325 nan 8.360 nan 0.000 0.453 18 E N 3.719 123.938 120.200 0.031 0.000 2.316 18 E HA 0.034 4.419 4.350 0.058 0.000 0.275 18 E C 0.435 177.062 176.600 0.046 0.000 1.029 18 E CA -0.144 56.277 56.400 0.036 0.000 0.871 18 E CB 0.663 30.375 29.700 0.019 0.000 1.022 18 E HN 0.619 nan 8.360 nan 0.000 0.418 19 L N 3.190 124.448 121.223 0.058 0.000 2.515 19 L HA 0.382 4.757 4.340 0.058 0.000 0.223 19 L C 0.990 177.894 176.870 0.057 0.000 1.079 19 L CA 0.401 55.276 54.840 0.059 0.000 0.857 19 L CB 0.426 42.525 42.059 0.066 0.000 1.050 19 L HN 0.691 nan 8.230 nan 0.000 0.476 20 G N -1.495 107.339 108.800 0.056 0.000 2.315 20 G HA2 0.405 4.399 3.960 0.058 0.000 0.294 20 G HA3 0.405 4.399 3.960 0.058 0.000 0.294 20 G C -1.608 173.320 174.900 0.047 0.000 1.300 20 G CA -0.400 44.729 45.100 0.048 0.000 0.843 20 G HN -0.194 nan 8.290 nan 0.000 0.527 21 S N -1.614 114.107 115.700 0.035 0.000 2.541 21 S HA 0.856 5.361 4.470 0.058 0.000 0.271 21 S C 0.213 174.822 174.600 0.015 0.000 1.133 21 S CA 0.003 58.221 58.200 0.030 0.000 0.876 21 S CB 1.816 65.028 63.200 0.020 0.000 1.105 21 S HN 1.557 nan 8.310 nan 0.000 0.470 22 G N 0.381 109.190 108.800 0.016 0.000 3.108 22 G HA2 0.485 4.480 3.960 0.058 0.000 0.268 22 G HA3 0.485 4.480 3.960 0.058 0.000 0.268 22 G C 0.542 175.404 174.900 -0.064 0.000 1.361 22 G CA -0.573 44.519 45.100 -0.014 0.000 1.047 22 G HN 0.719 nan 8.290 nan 0.000 0.540 23 Q N -1.449 118.251 119.800 -0.166 0.000 2.170 23 Q HA 0.027 4.402 4.340 0.058 0.000 0.203 23 Q C 0.506 176.217 176.000 -0.482 0.000 0.976 23 Q CA 1.651 57.213 55.803 -0.401 0.000 0.858 23 Q CB -0.128 28.227 28.738 -0.638 0.000 0.907 23 Q HN 0.307 nan 8.270 nan 0.000 0.433 24 F N 0.090 120.065 119.950 0.042 0.000 2.791 24 F HA 0.638 5.199 4.527 0.056 0.000 0.316 24 F C -0.094 175.740 175.800 0.057 0.000 1.134 24 F CA -0.720 57.308 58.000 0.046 0.000 1.222 24 F CB 1.268 40.295 39.000 0.045 0.000 1.034 24 F HN 0.149 nan 8.300 nan 0.000 0.516 25 A N 0.043 122.972 122.820 0.181 0.000 2.574 25 A HA 0.790 5.145 4.320 0.058 0.000 0.297 25 A C -1.833 175.826 177.584 0.124 0.000 1.062 25 A CA -0.785 51.349 52.037 0.161 0.000 0.686 25 A CB 1.805 20.889 19.000 0.141 0.000 1.285 25 A HN -0.039 nan 8.150 nan 0.000 0.403 26 V N 2.091 122.100 119.914 0.159 0.000 2.709 26 V HA 0.724 4.879 4.120 0.058 0.000 0.308 26 V C -1.268 174.950 176.094 0.207 0.000 1.062 26 V CA -0.449 61.926 62.300 0.126 0.000 0.901 26 V CB 2.008 33.861 31.823 0.050 0.000 1.003 26 V HN 0.952 nan 8.190 nan 0.000 0.425 27 V N 7.029 127.034 119.914 0.152 0.000 2.417 27 V HA 0.620 4.774 4.120 0.058 0.000 0.291 27 V C -0.191 175.995 176.094 0.153 0.000 1.024 27 V CA -0.766 61.635 62.300 0.169 0.000 0.861 27 V CB 1.701 33.589 31.823 0.108 0.000 0.985 27 V HN 0.869 nan 8.190 nan 0.000 0.436 28 K N 3.011 123.534 120.400 0.206 0.000 2.371 28 K HA 0.505 4.859 4.320 0.058 0.000 0.251 28 K C -0.676 176.010 176.600 0.143 0.000 0.934 28 K CA -1.038 55.345 56.287 0.160 0.000 0.798 28 K CB 2.962 35.569 32.500 0.179 0.000 1.204 28 K HN 0.535 nan 8.250 nan 0.000 0.427 29 K N 1.562 122.026 120.400 0.106 0.000 2.436 29 K HA 0.103 4.458 4.320 0.058 0.000 0.275 29 K C -0.300 176.374 176.600 0.124 0.000 0.999 29 K CA -0.086 56.260 56.287 0.099 0.000 0.980 29 K CB 0.282 32.825 32.500 0.072 0.000 0.919 29 K HN 0.820 nan 8.250 nan 0.000 0.484 30 C N 1.602 120.991 119.300 0.148 0.000 3.291 30 C HA 0.729 5.224 4.460 0.058 0.000 0.316 30 C C -1.276 173.865 174.990 0.252 0.000 1.391 30 C CA -1.252 57.886 59.018 0.199 0.000 1.394 30 C CB 1.566 29.426 27.740 0.200 0.000 1.744 30 C HN 1.027 nan 8.230 nan 0.000 0.461 31 R N 0.913 121.590 120.500 0.294 0.000 2.532 31 R HA 0.475 4.850 4.340 0.058 0.000 0.297 31 R C -0.868 175.586 176.300 0.257 0.000 0.984 31 R CA -0.059 56.188 56.100 0.244 0.000 0.884 31 R CB 1.576 31.947 30.300 0.118 0.000 1.182 31 R HN 0.973 nan 8.270 nan 0.000 0.442 32 E N 3.167 123.492 120.200 0.209 0.000 2.299 32 E HA 0.017 4.402 4.350 0.058 0.000 0.272 32 E C 0.239 176.781 176.600 -0.097 0.000 1.043 32 E CA 0.056 56.343 56.400 -0.190 0.000 0.895 32 E CB 0.976 30.632 29.700 -0.073 0.000 1.011 32 E HN 0.502 nan 8.360 nan 0.000 0.432 33 K N 1.604 121.916 120.400 -0.146 0.000 2.103 33 K HA -0.159 4.196 4.320 0.058 0.000 0.207 33 K C 1.989 178.572 176.600 -0.028 0.000 1.048 33 K CA 1.686 57.938 56.287 -0.058 0.000 0.930 33 K CB -0.008 32.454 32.500 -0.063 0.000 0.716 33 K HN 0.515 nan 8.250 nan 0.000 0.444 34 S N -0.100 115.588 115.700 -0.020 0.000 2.453 34 S HA -0.084 4.421 4.470 0.058 0.000 0.231 34 S C 1.875 176.489 174.600 0.023 0.000 1.005 34 S CA 1.356 59.566 58.200 0.017 0.000 0.949 34 S CB -0.193 63.036 63.200 0.048 0.000 0.774 34 S HN 0.408 nan 8.310 nan 0.000 0.510 35 T N -4.371 110.198 114.554 0.026 0.000 2.958 35 T HA 0.533 4.918 4.350 0.058 0.000 0.256 35 T C 1.613 176.325 174.700 0.020 0.000 0.983 35 T CA 0.635 62.757 62.100 0.036 0.000 0.924 35 T CB -0.040 68.869 68.868 0.068 0.000 1.136 35 T HN 1.109 nan 8.240 nan 0.000 0.506 36 G N 1.854 110.664 108.800 0.017 0.000 2.168 36 G HA2 -0.233 3.762 3.960 0.058 0.000 0.263 36 G HA3 -0.233 3.762 3.960 0.058 0.000 0.263 36 G C -0.008 174.886 174.900 -0.010 0.000 0.977 36 G CA 0.467 45.572 45.100 0.007 0.000 0.659 36 G HN 0.663 nan 8.290 nan 0.000 0.533 37 L N 0.101 121.317 121.223 -0.011 0.000 2.395 37 L HA 0.453 4.828 4.340 0.058 0.000 0.269 37 L C 0.890 177.634 176.870 -0.210 0.000 1.133 37 L CA -0.386 54.371 54.840 -0.137 0.000 0.812 37 L CB 0.864 42.816 42.059 -0.179 0.000 1.125 37 L HN 0.251 nan 8.230 nan 0.000 0.452 38 Q N 1.684 121.255 119.800 -0.382 0.000 2.274 38 Q HA 0.556 4.931 4.340 0.058 0.000 0.260 38 Q C -1.623 174.029 176.000 -0.580 0.000 0.974 38 Q CA -0.513 55.127 55.803 -0.270 0.000 0.876 38 Q CB 2.138 30.802 28.738 -0.124 0.000 1.297 38 Q HN 0.350 nan 8.270 nan 0.000 0.446 39 Y N -0.640 119.685 120.300 0.043 0.000 2.677 39 Y HA 0.683 5.268 4.550 0.058 0.000 0.334 39 Y C -0.687 175.226 175.900 0.022 0.000 1.154 39 Y CA -1.240 56.871 58.100 0.019 0.000 1.070 39 Y CB 1.680 40.154 38.460 0.023 0.000 1.294 39 Y HN 0.647 nan 8.280 nan 0.000 0.475 40 A N 0.682 123.617 122.820 0.192 0.000 2.318 40 A HA 0.851 5.206 4.320 0.058 0.000 0.324 40 A C -1.076 176.539 177.584 0.052 0.000 1.170 40 A CA -0.439 51.664 52.037 0.111 0.000 0.810 40 A CB 0.337 19.391 19.000 0.090 0.000 1.198 40 A HN 0.843 nan 8.150 nan 0.000 0.484 41 A N 2.498 125.330 122.820 0.021 0.000 2.273 41 A HA 0.603 4.958 4.320 0.058 0.000 0.315 41 A C -0.084 177.457 177.584 -0.072 0.000 1.256 41 A CA -0.577 51.374 52.037 -0.143 0.000 0.851 41 A CB 0.375 19.222 19.000 -0.255 0.000 1.172 41 A HN 0.775 nan 8.150 nan 0.000 0.508 42 K N 3.249 123.564 120.400 -0.142 0.000 2.264 42 K HA 0.465 4.820 4.320 0.058 0.000 0.277 42 K C -1.629 174.898 176.600 -0.122 0.000 1.067 42 K CA -0.280 55.993 56.287 -0.022 0.000 0.900 42 K CB 0.222 32.719 32.500 -0.005 0.000 1.124 42 K HN 0.496 nan 8.250 nan 0.000 0.469 43 F N 5.966 125.916 119.950 -0.000 0.000 2.375 43 F HA 0.329 4.891 4.527 0.058 0.000 0.362 43 F C 0.218 176.036 175.800 0.030 0.000 1.129 43 F CA -0.562 57.442 58.000 0.006 0.000 1.154 43 F CB 0.525 39.531 39.000 0.011 0.000 1.205 43 F HN 0.271 nan 8.300 nan 0.000 0.513 44 I N 3.777 124.427 120.570 0.134 0.000 2.321 44 I HA 0.233 4.438 4.170 0.058 0.000 0.291 44 I C 0.037 176.223 176.117 0.116 0.000 0.998 44 I CA -1.065 60.307 61.300 0.120 0.000 1.227 44 I CB 1.230 39.267 38.000 0.061 0.000 1.368 44 I HN 0.328 nan 8.210 nan 0.000 0.466 45 K N 6.241 126.719 120.400 0.131 0.000 2.379 45 K HA 0.176 4.531 4.320 0.058 0.000 0.284 45 K C -0.299 176.295 176.600 -0.010 0.000 1.044 45 K CA 0.007 56.339 56.287 0.075 0.000 0.974 45 K CB 0.448 33.004 32.500 0.094 0.000 0.962 45 K HN 0.357 nan 8.250 nan 0.000 0.474 46 K N 2.868 123.267 120.400 -0.002 0.000 2.202 46 K HA 0.181 4.536 4.320 0.058 0.000 0.264 46 K C -0.003 176.548 176.600 -0.080 0.000 1.010 46 K CA -0.483 55.788 56.287 -0.027 0.000 0.940 46 K CB 0.690 33.197 32.500 0.012 0.000 0.983 46 K HN 0.416 nan 8.250 nan 0.000 0.475 47 R N 1.221 121.665 120.500 -0.093 0.000 2.537 47 R HA -0.007 4.368 4.340 0.058 0.000 0.280 47 R C 1.313 177.580 176.300 -0.055 0.000 1.058 47 R CA 0.279 56.319 56.100 -0.100 0.000 1.057 47 R CB 0.553 30.802 30.300 -0.086 0.000 0.973 47 R HN 0.763 nan 8.270 nan 0.000 0.438 48 R N 1.459 121.928 120.500 -0.052 0.000 2.246 48 R HA -0.012 4.363 4.340 0.058 0.000 0.199 48 R C 1.188 177.475 176.300 -0.022 0.000 0.984 48 R CA 1.461 57.544 56.100 -0.027 0.000 1.015 48 R CB -0.275 30.013 30.300 -0.021 0.000 0.930 48 R HN 0.860 nan 8.270 nan 0.000 0.475 49 T N -4.835 109.702 114.554 -0.029 0.000 2.681 49 T HA 0.320 4.705 4.350 0.058 0.000 0.296 49 T C 0.394 175.078 174.700 -0.026 0.000 1.157 49 T CA -0.256 61.831 62.100 -0.023 0.000 1.025 49 T CB 1.588 70.445 68.868 -0.019 0.000 1.441 49 T HN 0.140 nan 8.240 nan 0.000 0.504 50 K N 0.703 121.090 120.400 -0.022 0.000 2.076 50 K HA 0.045 4.400 4.320 0.058 0.000 0.204 50 K C 2.070 178.656 176.600 -0.023 0.000 1.051 50 K CA 1.365 57.639 56.287 -0.021 0.000 0.949 50 K CB -0.245 32.245 32.500 -0.017 0.000 0.726 50 K HN 0.648 nan 8.250 nan 0.000 0.443 51 S N 0.688 116.375 115.700 -0.022 0.000 2.634 51 S HA 0.063 4.568 4.470 0.058 0.000 0.221 51 S C 0.575 175.162 174.600 -0.023 0.000 0.952 51 S CA -0.649 57.539 58.200 -0.021 0.000 0.930 51 S CB 0.126 63.315 63.200 -0.018 0.000 0.780 51 S HN 0.087 nan 8.310 nan 0.000 0.498 52 S N 1.975 117.657 115.700 -0.030 0.000 2.548 52 S HA 0.227 4.732 4.470 0.058 0.000 0.277 52 S C 1.453 176.028 174.600 -0.040 0.000 1.315 52 S CA -0.799 57.380 58.200 -0.035 0.000 1.050 52 S CB 0.530 63.700 63.200 -0.050 0.000 0.918 52 S HN 0.677 nan 8.310 nan 0.000 0.497 53 R N 3.766 124.255 120.500 -0.019 0.000 2.240 53 R HA 0.179 4.554 4.340 0.058 0.000 0.203 53 R C 0.302 176.599 176.300 -0.004 0.000 1.011 53 R CA 0.143 56.249 56.100 0.010 0.000 1.007 53 R CB -0.055 30.271 30.300 0.044 0.000 0.911 53 R HN 0.427 nan 8.270 nan 0.000 0.468 54 R N 1.536 121.994 120.500 -0.070 0.000 2.459 54 R HA 0.368 4.743 4.340 0.058 0.000 0.281 54 R C 0.269 176.214 176.300 -0.592 0.000 1.050 54 R CA 0.445 56.419 56.100 -0.209 0.000 1.055 54 R CB 1.206 31.487 30.300 -0.030 0.000 1.045 54 R HN 0.371 nan 8.270 nan 0.000 0.495 55 G N 0.485 108.422 108.800 -1.439 0.000 2.782 55 G HA2 -0.238 3.757 3.960 0.058 0.000 0.228 55 G HA3 -0.238 3.757 3.960 0.058 0.000 0.228 55 G C -0.903 173.516 174.900 -0.802 0.000 1.372 55 G CA -0.764 43.694 45.100 -1.069 0.000 0.862 55 G HN 0.439 nan 8.290 nan 0.000 0.547 56 V N 0.936 120.639 119.914 -0.351 0.000 2.459 56 V HA 0.648 4.803 4.120 0.058 0.000 0.295 56 V C 1.122 177.171 176.094 -0.075 0.000 1.029 56 V CA 0.103 62.323 62.300 -0.134 0.000 0.874 56 V CB 1.337 33.156 31.823 -0.006 0.000 0.985 56 V HN 1.751 nan 8.190 nan 0.000 0.438 57 S N 4.631 120.306 115.700 -0.041 0.000 2.573 57 S HA 0.125 4.630 4.470 0.058 0.000 0.277 57 S C 1.125 175.730 174.600 0.008 0.000 1.346 57 S CA -0.018 58.170 58.200 -0.019 0.000 1.034 57 S CB 0.655 63.853 63.200 -0.004 0.000 0.879 57 S HN 0.748 nan 8.310 nan 0.000 0.528 58 R N 0.930 121.437 120.500 0.013 0.000 2.120 58 R HA -0.123 4.252 4.340 0.058 0.000 0.234 58 R C 2.305 178.630 176.300 0.042 0.000 1.123 58 R CA 1.683 57.806 56.100 0.037 0.000 0.975 58 R CB -0.356 29.959 30.300 0.025 0.000 0.866 58 R HN 0.948 nan 8.270 nan 0.000 0.446 59 E N 0.202 120.418 120.200 0.025 0.000 2.058 59 E HA -0.223 4.162 4.350 0.058 0.000 0.194 59 E C 1.055 177.671 176.600 0.028 0.000 0.997 59 E CA 1.791 58.206 56.400 0.025 0.000 0.801 59 E CB 0.029 29.742 29.700 0.022 0.000 0.746 59 E HN 0.360 nan 8.360 nan 0.000 0.450 60 D N 0.271 120.690 120.400 0.031 0.000 2.117 60 D HA -0.128 4.547 4.640 0.058 0.000 0.198 60 D C 2.050 178.369 176.300 0.032 0.000 0.982 60 D CA 0.847 54.865 54.000 0.029 0.000 0.828 60 D CB -0.195 40.634 40.800 0.048 0.000 0.967 60 D HN 0.313 nan 8.370 nan 0.000 0.464 61 I N 1.012 121.610 120.570 0.048 0.000 2.226 61 I HA -0.213 3.991 4.170 0.058 0.000 0.245 61 I C 2.210 178.374 176.117 0.078 0.000 1.100 61 I CA 1.084 62.417 61.300 0.055 0.000 1.374 61 I CB -0.261 37.785 38.000 0.076 0.000 1.057 61 I HN -0.019 nan 8.210 nan 0.000 0.413 62 E N 0.497 120.768 120.200 0.118 0.000 2.110 62 E HA -0.245 4.139 4.350 0.058 0.000 0.193 62 E C 2.278 178.922 176.600 0.072 0.000 0.988 62 E CA 0.824 57.315 56.400 0.153 0.000 0.804 62 E CB -0.112 29.654 29.700 0.110 0.000 0.745 62 E HN 0.361 nan 8.360 nan 0.000 0.458 63 R N 1.289 121.803 120.500 0.023 0.000 2.073 63 R HA -0.196 4.179 4.340 0.058 0.000 0.234 63 R C 2.287 178.574 176.300 -0.021 0.000 1.134 63 R CA 1.780 57.865 56.100 -0.024 0.000 0.952 63 R CB -0.091 30.152 30.300 -0.096 0.000 0.850 63 R HN 0.131 nan 8.270 nan 0.000 0.433 64 E N -0.175 120.021 120.200 -0.007 0.000 2.058 64 E HA -0.177 4.208 4.350 0.058 0.000 0.194 64 E C 1.871 178.460 176.600 -0.019 0.000 0.997 64 E CA 1.727 58.133 56.400 0.010 0.000 0.801 64 E CB 0.048 29.765 29.700 0.028 0.000 0.746 64 E HN 0.228 nan 8.360 nan 0.000 0.450 65 V N 0.583 120.480 119.914 -0.028 0.000 2.343 65 V HA -0.257 3.897 4.120 0.058 0.000 0.247 65 V C 2.508 178.585 176.094 -0.029 0.000 1.051 65 V CA 1.879 64.143 62.300 -0.059 0.000 1.036 65 V CB -0.639 31.139 31.823 -0.075 0.000 0.654 65 V HN 0.326 nan 8.190 nan 0.000 0.451 66 S N -0.463 115.240 115.700 0.005 0.000 2.359 66 S HA -0.175 4.330 4.470 0.058 0.000 0.224 66 S C 1.919 176.500 174.600 -0.032 0.000 1.035 66 S CA 1.873 60.073 58.200 -0.001 0.000 1.018 66 S CB -0.352 62.852 63.200 0.008 0.000 0.876 66 S HN 0.501 nan 8.310 nan 0.000 0.448 67 I N 1.172 121.716 120.570 -0.043 0.000 2.179 67 I HA -0.187 4.018 4.170 0.058 0.000 0.242 67 I C 2.198 178.221 176.117 -0.157 0.000 1.088 67 I CA 1.140 62.396 61.300 -0.072 0.000 1.357 67 I CB -0.320 37.663 38.000 -0.028 0.000 1.051 67 I HN 0.309 nan 8.210 nan 0.000 0.409 68 L N 0.341 121.450 121.223 -0.189 0.000 2.083 68 L HA -0.229 4.146 4.340 0.058 0.000 0.209 68 L C 2.461 179.246 176.870 -0.142 0.000 1.083 68 L CA 1.437 56.131 54.840 -0.243 0.000 0.752 68 L CB -0.571 41.376 42.059 -0.187 0.000 0.899 68 L HN 0.199 nan 8.230 nan 0.000 0.433 69 K N -0.132 120.214 120.400 -0.090 0.000 2.209 69 K HA -0.166 4.189 4.320 0.058 0.000 0.204 69 K C 1.892 178.470 176.600 -0.036 0.000 1.048 69 K CA 1.083 57.337 56.287 -0.054 0.000 0.940 69 K CB -0.039 32.441 32.500 -0.034 0.000 0.729 69 K HN 0.405 nan 8.250 nan 0.000 0.451 70 E N 0.875 121.051 120.200 -0.039 0.000 2.158 70 E HA -0.045 4.340 4.350 0.058 0.000 0.191 70 E C 0.860 177.484 176.600 0.040 0.000 0.982 70 E CA 0.416 56.810 56.400 -0.011 0.000 0.823 70 E CB 0.025 29.710 29.700 -0.025 0.000 0.766 70 E HN 0.381 nan 8.360 nan 0.000 0.468 71 I N -0.804 119.783 120.570 0.029 0.000 2.385 71 I HA 0.375 4.580 4.170 0.058 0.000 0.294 71 I C -0.546 175.616 176.117 0.075 0.000 0.988 71 I CA -0.757 60.632 61.300 0.149 0.000 1.265 71 I CB 1.300 39.357 38.000 0.096 0.000 1.388 71 I HN -0.224 nan 8.210 nan 0.000 0.480 72 Q N 5.676 125.527 119.800 0.085 0.000 2.406 72 Q HA 0.386 4.761 4.340 0.058 0.000 0.244 72 Q C -1.780 174.059 176.000 -0.268 0.000 0.884 72 Q CA -0.505 55.264 55.803 -0.056 0.000 0.813 72 Q CB 1.022 29.762 28.738 0.003 0.000 1.368 72 Q HN 0.897 nan 8.270 nan 0.000 0.439 73 H N 3.536 122.349 119.070 -0.428 0.000 3.085 73 H HA 0.249 4.841 4.556 0.059 0.000 0.356 73 H C -2.568 172.617 175.328 -0.238 0.000 1.178 73 H CA -1.681 54.060 56.048 -0.510 0.000 1.214 73 H CB 2.422 31.574 29.762 -1.016 0.000 1.881 73 H HN 0.378 nan 8.280 nan 0.000 0.538 74 P HA -0.054 nan 4.420 nan 0.000 0.219 74 P C 0.134 177.418 177.300 -0.027 0.000 1.146 74 P CA 1.402 64.358 63.100 -0.241 0.000 0.808 74 P CB 0.234 31.758 31.700 -0.294 0.000 0.779 75 N N -1.114 117.712 118.700 0.210 0.000 2.268 75 N HA 0.120 4.895 4.740 0.058 0.000 0.204 75 N C -0.203 175.414 175.510 0.178 0.000 1.124 75 N CA -0.248 52.930 53.050 0.213 0.000 0.838 75 N CB 0.359 38.993 38.487 0.246 0.000 0.994 75 N HN 0.067 nan 8.380 nan 0.000 0.489 76 V N -1.488 118.522 119.914 0.160 0.000 2.914 76 V HA 0.582 4.737 4.120 0.058 0.000 0.314 76 V C 0.065 176.224 176.094 0.110 0.000 1.084 76 V CA -1.599 60.804 62.300 0.173 0.000 0.963 76 V CB 1.376 33.309 31.823 0.185 0.000 1.025 76 V HN 0.071 nan 8.190 nan 0.000 0.432 77 I N 1.350 122.009 120.570 0.147 0.000 2.634 77 I HA 0.585 4.790 4.170 0.058 0.000 0.284 77 I C 0.737 176.866 176.117 0.021 0.000 1.124 77 I CA 0.110 61.464 61.300 0.090 0.000 1.417 77 I CB 0.932 39.010 38.000 0.130 0.000 1.396 77 I HN 0.914 nan 8.210 nan 0.000 0.571 78 T N 4.064 118.637 114.554 0.031 0.000 2.922 78 T HA 0.583 4.968 4.350 0.058 0.000 0.285 78 T C -0.478 174.242 174.700 0.033 0.000 1.005 78 T CA -0.856 61.256 62.100 0.019 0.000 1.061 78 T CB 1.869 70.766 68.868 0.047 0.000 1.007 78 T HN 0.577 nan 8.240 nan 0.000 0.502 79 L N 1.366 122.593 121.223 0.006 0.000 2.309 79 L HA 0.499 4.874 4.340 0.058 0.000 0.282 79 L C 0.608 177.504 176.870 0.042 0.000 1.036 79 L CA -0.247 54.592 54.840 -0.003 0.000 0.806 79 L CB 1.405 43.426 42.059 -0.064 0.000 1.220 79 L HN 0.952 nan 8.230 nan 0.000 0.429 80 H N 2.477 121.491 119.070 -0.094 0.000 2.393 80 H HA 0.459 5.050 4.556 0.058 0.000 0.307 80 H C -0.379 174.863 175.328 -0.144 0.000 1.038 80 H CA 0.773 56.739 56.048 -0.137 0.000 1.351 80 H CB 0.696 30.253 29.762 -0.341 0.000 1.464 80 H HN 0.679 nan 8.280 nan 0.000 0.575 81 E N -0.331 119.725 120.200 -0.239 0.000 2.412 81 E HA 0.430 4.815 4.350 0.058 0.000 0.279 81 E C -1.603 174.876 176.600 -0.201 0.000 0.984 81 E CA -0.902 55.337 56.400 -0.268 0.000 0.788 81 E CB 3.378 32.968 29.700 -0.183 0.000 1.277 81 E HN -0.043 nan 8.360 nan 0.000 0.455 82 V N 2.061 121.821 119.914 -0.257 0.000 2.531 82 V HA 0.436 4.591 4.120 0.058 0.000 0.301 82 V C -1.278 174.654 176.094 -0.270 0.000 1.034 82 V CA -0.764 61.352 62.300 -0.306 0.000 0.865 82 V CB 0.812 32.269 31.823 -0.609 0.000 0.995 82 V HN 0.556 nan 8.190 nan 0.000 0.424 83 Y N 2.328 122.500 120.300 -0.214 0.000 2.567 83 Y HA 0.760 5.344 4.550 0.058 0.000 0.333 83 Y C 0.397 176.274 175.900 -0.038 0.000 1.106 83 Y CA -0.914 57.138 58.100 -0.080 0.000 1.157 83 Y CB 1.938 40.347 38.460 -0.086 0.000 1.277 83 Y HN 0.788 nan 8.280 nan 0.000 0.490 84 E N 0.267 120.600 120.200 0.222 0.000 2.392 84 E HA 0.554 4.939 4.350 0.058 0.000 0.279 84 E C -1.805 174.893 176.600 0.163 0.000 0.964 84 E CA -1.091 55.418 56.400 0.182 0.000 0.777 84 E CB 2.256 32.111 29.700 0.258 0.000 1.249 84 E HN 0.623 nan 8.360 nan 0.000 0.449 85 N N 0.662 119.443 118.700 0.134 0.000 3.387 85 N HA 0.194 4.968 4.740 0.058 0.000 0.322 85 N C 0.236 175.800 175.510 0.090 0.000 1.588 85 N CA -0.853 52.264 53.050 0.112 0.000 0.778 85 N CB 0.481 39.038 38.487 0.117 0.000 1.883 85 N HN 0.529 nan 8.380 nan 0.000 0.628 86 K N -1.261 119.183 120.400 0.072 0.000 2.152 86 K HA -0.095 4.260 4.320 0.058 0.000 0.206 86 K C 1.089 177.722 176.600 0.053 0.000 1.048 86 K CA 2.339 58.659 56.287 0.054 0.000 0.933 86 K CB -0.426 32.100 32.500 0.044 0.000 0.721 86 K HN 0.753 nan 8.250 nan 0.000 0.447 87 T N -2.993 111.601 114.554 0.066 0.000 3.023 87 T HA 0.145 4.530 4.350 0.058 0.000 0.249 87 T C 0.181 174.928 174.700 0.078 0.000 1.050 87 T CA -0.308 61.830 62.100 0.063 0.000 1.088 87 T CB 0.270 69.176 68.868 0.063 0.000 0.946 87 T HN -0.065 nan 8.240 nan 0.000 0.480 88 D N 0.654 121.116 120.400 0.103 0.000 2.601 88 D HA 0.576 5.251 4.640 0.058 0.000 0.230 88 D C -1.212 175.142 176.300 0.091 0.000 1.106 88 D CA -0.450 53.621 54.000 0.119 0.000 0.873 88 D CB 3.032 43.954 40.800 0.203 0.000 1.515 88 D HN 0.025 nan 8.370 nan 0.000 0.468 89 V N 1.835 121.780 119.914 0.052 0.000 2.472 89 V HA 0.436 4.590 4.120 0.058 0.000 0.290 89 V C -0.048 175.973 176.094 -0.120 0.000 1.037 89 V CA -0.648 61.641 62.300 -0.020 0.000 0.908 89 V CB 1.413 33.203 31.823 -0.055 0.000 0.985 89 V HN 0.337 nan 8.190 nan 0.000 0.454 90 I N 5.447 125.894 120.570 -0.205 0.000 2.390 90 I HA 0.396 4.601 4.170 0.058 0.000 0.283 90 I C -0.345 175.565 176.117 -0.346 0.000 1.016 90 I CA 0.039 61.097 61.300 -0.404 0.000 1.151 90 I CB 1.444 39.105 38.000 -0.565 0.000 1.293 90 I HN 0.445 nan 8.210 nan 0.000 0.458 91 L N 7.604 128.630 121.223 -0.328 0.000 2.270 91 L HA 0.541 4.916 4.340 0.058 0.000 0.286 91 L C -0.569 176.167 176.870 -0.224 0.000 1.059 91 L CA -0.220 54.465 54.840 -0.258 0.000 0.839 91 L CB 0.085 42.029 42.059 -0.192 0.000 1.221 91 L HN 0.495 nan 8.230 nan 0.000 0.431 92 I N 4.662 125.100 120.570 -0.221 0.000 2.342 92 I HA 0.550 4.755 4.170 0.058 0.000 0.291 92 I C 0.742 176.809 176.117 -0.083 0.000 1.010 92 I CA -0.140 61.037 61.300 -0.206 0.000 1.308 92 I CB 1.160 38.947 38.000 -0.355 0.000 1.400 92 I HN 0.645 nan 8.210 nan 0.000 0.488 93 G N 4.370 113.181 108.800 0.018 0.000 2.782 93 G HA2 0.282 4.277 3.960 0.058 0.000 0.304 93 G HA3 0.282 4.277 3.960 0.058 0.000 0.304 93 G C -1.340 173.701 174.900 0.235 0.000 1.315 93 G CA -0.600 44.569 45.100 0.115 0.000 0.791 93 G HN 0.563 nan 8.290 nan 0.000 0.519 94 E N -0.176 120.133 120.200 0.182 0.000 2.417 94 E HA 0.153 4.538 4.350 0.058 0.000 0.261 94 E C -0.354 176.306 176.600 0.100 0.000 1.000 94 E CA -0.482 56.005 56.400 0.146 0.000 0.919 94 E CB 0.551 30.305 29.700 0.090 0.000 0.955 94 E HN 0.352 nan 8.360 nan 0.000 0.455 95 L N 6.181 127.439 121.223 0.057 0.000 2.369 95 L HA 0.148 4.523 4.340 0.058 0.000 0.279 95 L C -1.173 175.711 176.870 0.023 0.000 1.108 95 L CA -0.047 54.814 54.840 0.034 0.000 0.852 95 L CB 0.964 43.018 42.059 -0.009 0.000 1.169 95 L HN 0.318 nan 8.230 nan 0.000 0.452 96 V N 6.424 126.360 119.914 0.038 0.000 2.311 96 V HA 0.503 4.658 4.120 0.058 0.000 0.275 96 V C 0.953 177.068 176.094 0.034 0.000 1.022 96 V CA 0.148 62.468 62.300 0.033 0.000 0.830 96 V CB 0.560 32.408 31.823 0.041 0.000 1.012 96 V HN 0.953 nan 8.190 nan 0.000 0.452 97 A N 3.419 126.255 122.820 0.027 0.000 2.308 97 A HA 0.402 4.757 4.320 0.058 0.000 0.217 97 A C 1.847 179.456 177.584 0.042 0.000 1.216 97 A CA 0.699 52.755 52.037 0.031 0.000 0.864 97 A CB 0.149 19.160 19.000 0.018 0.000 0.902 97 A HN 0.889 nan 8.150 nan 0.000 0.499 98 G N -0.688 108.140 108.800 0.046 0.000 3.141 98 G HA2 0.464 4.458 3.960 0.058 0.000 0.218 98 G HA3 0.464 4.458 3.960 0.058 0.000 0.218 98 G C 0.860 175.811 174.900 0.085 0.000 1.170 98 G CA 0.547 45.684 45.100 0.063 0.000 0.769 98 G HN 1.480 nan 8.290 nan 0.000 0.546 99 G N -0.071 108.776 108.800 0.078 0.000 2.796 99 G HA2 -0.174 3.821 3.960 0.058 0.000 0.571 99 G HA3 -0.174 3.821 3.960 0.058 0.000 0.571 99 G C -0.365 174.595 174.900 0.100 0.000 1.370 99 G CA -0.616 44.543 45.100 0.099 0.000 0.856 99 G HN 0.431 nan 8.290 nan 0.000 0.538 100 E N -0.400 119.888 120.200 0.147 0.000 2.390 100 E HA 0.349 4.734 4.350 0.058 0.000 0.261 100 E C 1.770 178.490 176.600 0.201 0.000 1.076 100 E CA -0.215 56.286 56.400 0.169 0.000 0.905 100 E CB 1.273 31.143 29.700 0.283 0.000 0.984 100 E HN 0.494 nan 8.360 nan 0.000 0.427 101 L N 2.594 123.881 121.223 0.107 0.000 2.011 101 L HA -0.325 4.049 4.340 0.058 0.000 0.225 101 L C 1.492 178.398 176.870 0.060 0.000 1.084 101 L CA 2.317 57.123 54.840 -0.056 0.000 0.791 101 L CB -0.109 41.840 42.059 -0.185 0.000 0.898 101 L HN 0.959 nan 8.230 nan 0.000 0.440 102 F N -2.781 117.188 119.950 0.031 0.000 1.984 102 F HA -0.300 4.264 4.527 0.061 0.000 0.463 102 F C 0.782 176.606 175.800 0.040 0.000 0.525 102 F CA 1.069 59.073 58.000 0.007 0.000 1.992 102 F CB -1.208 37.771 39.000 -0.036 0.000 2.756 102 F HN 0.216 nan 8.300 nan 0.000 0.243 103 D N -0.378 119.983 120.400 -0.064 0.000 2.415 103 D HA 0.117 4.792 4.640 0.058 0.000 0.269 103 D C 1.395 177.671 176.300 -0.041 0.000 1.099 103 D CA 0.648 54.544 54.000 -0.173 0.000 0.865 103 D CB -0.306 40.534 40.800 0.067 0.000 1.359 103 D HN 0.312 nan 8.370 nan 0.000 0.506 104 F N 2.032 121.941 119.950 -0.067 0.000 2.171 104 F HA -0.052 4.510 4.527 0.058 0.000 0.300 104 F C 1.947 177.712 175.800 -0.057 0.000 1.090 104 F CA 1.246 59.229 58.000 -0.027 0.000 1.293 104 F CB -0.093 38.923 39.000 0.026 0.000 1.013 104 F HN -0.148 nan 8.300 nan 0.000 0.486 105 L N -0.393 120.901 121.223 0.118 0.000 2.109 105 L HA -0.109 4.266 4.340 0.058 0.000 0.207 105 L C 2.734 179.529 176.870 -0.125 0.000 1.086 105 L CA 0.990 55.836 54.840 0.010 0.000 0.760 105 L CB -1.083 40.985 42.059 0.014 0.000 0.910 105 L HN 0.213 nan 8.230 nan 0.000 0.437 106 A N -0.133 122.560 122.820 -0.213 0.000 1.929 106 A HA -0.163 4.192 4.320 0.058 0.000 0.216 106 A C 2.128 179.613 177.584 -0.166 0.000 1.176 106 A CA 1.325 53.233 52.037 -0.214 0.000 0.628 106 A CB -0.255 18.564 19.000 -0.301 0.000 0.816 106 A HN 0.312 nan 8.150 nan 0.000 0.444 107 E N -0.278 119.818 120.200 -0.174 0.000 2.152 107 E HA 0.009 4.394 4.350 0.058 0.000 0.192 107 E C 1.042 177.523 176.600 -0.199 0.000 0.983 107 E CA 0.716 57.017 56.400 -0.166 0.000 0.818 107 E CB 0.069 29.674 29.700 -0.159 0.000 0.758 107 E HN 0.539 nan 8.360 nan 0.000 0.467 108 K N 1.366 121.607 120.400 -0.264 0.000 2.098 108 K HA 0.030 4.385 4.320 0.058 0.000 0.261 108 K C 0.110 176.615 176.600 -0.157 0.000 0.987 108 K CA -0.731 55.392 56.287 -0.273 0.000 0.916 108 K CB 0.650 32.870 32.500 -0.466 0.000 1.039 108 K HN -0.088 nan 8.250 nan 0.000 0.455 109 E N 1.735 121.863 120.200 -0.120 0.000 2.435 109 E HA -0.015 4.370 4.350 0.058 0.000 0.256 109 E C -0.788 175.777 176.600 -0.058 0.000 1.245 109 E CA -0.166 56.187 56.400 -0.078 0.000 0.989 109 E CB 0.024 29.688 29.700 -0.060 0.000 0.983 109 E HN 0.567 nan 8.360 nan 0.000 0.480 110 S N 0.344 116.015 115.700 -0.048 0.000 2.563 110 S HA 0.159 4.664 4.470 0.058 0.000 0.284 110 S C 0.716 175.314 174.600 -0.003 0.000 1.331 110 S CA -0.557 57.620 58.200 -0.038 0.000 1.047 110 S CB -0.004 63.161 63.200 -0.059 0.000 0.859 110 S HN 0.395 nan 8.310 nan 0.000 0.514 111 L N 2.293 123.533 121.223 0.029 0.000 2.418 111 L HA 0.359 4.734 4.340 0.058 0.000 0.265 111 L C 1.304 178.205 176.870 0.050 0.000 1.143 111 L CA -0.846 54.041 54.840 0.077 0.000 0.809 111 L CB 0.486 42.638 42.059 0.156 0.000 1.124 111 L HN 0.849 nan 8.230 nan 0.000 0.456 112 T N -2.568 112.018 114.554 0.052 0.000 2.828 112 T HA 0.107 4.492 4.350 0.058 0.000 0.290 112 T C 0.856 175.597 174.700 0.069 0.000 1.019 112 T CA -0.600 61.525 62.100 0.042 0.000 1.031 112 T CB 1.158 70.040 68.868 0.023 0.000 1.001 112 T HN 0.654 nan 8.240 nan 0.000 0.531 113 E N 0.033 120.286 120.200 0.087 0.000 2.110 113 E HA -0.183 4.202 4.350 0.058 0.000 0.193 113 E C 2.058 178.680 176.600 0.036 0.000 0.988 113 E CA 1.284 57.774 56.400 0.150 0.000 0.804 113 E CB -0.021 29.825 29.700 0.243 0.000 0.745 113 E HN 0.908 nan 8.360 nan 0.000 0.458 114 E N 0.965 121.158 120.200 -0.012 0.000 2.077 114 E HA -0.238 4.147 4.350 0.058 0.000 0.193 114 E C 1.714 178.256 176.600 -0.097 0.000 0.989 114 E CA 1.152 57.503 56.400 -0.082 0.000 0.800 114 E CB 0.103 29.762 29.700 -0.068 0.000 0.746 114 E HN 0.262 nan 8.360 nan 0.000 0.452 115 E N -0.157 120.016 120.200 -0.046 0.000 2.152 115 E HA -0.135 4.250 4.350 0.058 0.000 0.192 115 E C 1.946 178.552 176.600 0.011 0.000 0.983 115 E CA 0.641 57.003 56.400 -0.064 0.000 0.818 115 E CB -0.006 29.705 29.700 0.018 0.000 0.758 115 E HN 0.351 nan 8.360 nan 0.000 0.467 116 A N 1.297 124.176 122.820 0.099 0.000 1.872 116 A HA -0.161 4.194 4.320 0.058 0.000 0.214 116 A C 2.477 180.093 177.584 0.053 0.000 1.187 116 A CA 1.976 54.125 52.037 0.188 0.000 0.614 116 A CB -0.970 18.161 19.000 0.219 0.000 0.826 116 A HN 0.371 nan 8.150 nan 0.000 0.442 117 T N -2.398 112.064 114.554 -0.154 0.000 2.915 117 T HA -0.096 4.289 4.350 0.058 0.000 0.269 117 T C 1.520 176.077 174.700 -0.239 0.000 1.071 117 T CA 1.321 63.198 62.100 -0.371 0.000 1.132 117 T CB -0.263 68.191 68.868 -0.690 0.000 0.878 117 T HN 0.390 nan 8.240 nan 0.000 0.479 118 E N 0.959 121.035 120.200 -0.206 0.000 2.058 118 E HA -0.052 4.333 4.350 0.058 0.000 0.194 118 E C 1.815 178.313 176.600 -0.170 0.000 0.997 118 E CA 1.170 57.434 56.400 -0.227 0.000 0.801 118 E CB -0.607 28.903 29.700 -0.316 0.000 0.746 118 E HN 0.661 nan 8.360 nan 0.000 0.450 119 F N 0.401 120.295 119.950 -0.094 0.000 2.084 119 F HA -0.188 4.374 4.527 0.059 0.000 0.296 119 F C 2.469 178.230 175.800 -0.065 0.000 1.111 119 F CA 0.491 58.444 58.000 -0.079 0.000 1.224 119 F CB -0.257 38.708 39.000 -0.058 0.000 0.991 119 F HN 0.046 nan 8.300 nan 0.000 0.471 120 L N 0.801 122.114 121.223 0.149 0.000 2.046 120 L HA -0.212 4.163 4.340 0.058 0.000 0.208 120 L C 2.054 178.932 176.870 0.013 0.000 1.077 120 L CA 1.864 56.745 54.840 0.069 0.000 0.747 120 L CB -0.690 41.380 42.059 0.019 0.000 0.896 120 L HN -0.022 nan 8.230 nan 0.000 0.432 121 K N -0.929 119.436 120.400 -0.058 0.000 2.103 121 K HA -0.200 4.155 4.320 0.058 0.000 0.207 121 K C 2.102 178.703 176.600 0.002 0.000 1.048 121 K CA 1.844 58.096 56.287 -0.057 0.000 0.930 121 K CB -0.171 32.265 32.500 -0.106 0.000 0.716 121 K HN 0.543 nan 8.250 nan 0.000 0.444 122 Q N 0.389 120.202 119.800 0.022 0.000 2.079 122 Q HA -0.100 4.275 4.340 0.058 0.000 0.200 122 Q C 2.151 178.192 176.000 0.068 0.000 0.974 122 Q CA 1.162 56.998 55.803 0.055 0.000 0.840 122 Q CB -0.099 28.675 28.738 0.060 0.000 0.898 122 Q HN 0.344 nan 8.270 nan 0.000 0.430 123 I N 0.782 121.388 120.570 0.059 0.000 2.179 123 I HA -0.302 3.903 4.170 0.058 0.000 0.242 123 I C 2.189 178.323 176.117 0.028 0.000 1.088 123 I CA 1.142 62.462 61.300 0.032 0.000 1.357 123 I CB -0.337 37.679 38.000 0.028 0.000 1.051 123 I HN 0.201 nan 8.210 nan 0.000 0.409 124 L N 0.489 121.743 121.223 0.051 0.000 2.083 124 L HA -0.224 4.151 4.340 0.058 0.000 0.209 124 L C 2.302 179.213 176.870 0.068 0.000 1.083 124 L CA 1.250 56.127 54.840 0.060 0.000 0.752 124 L CB -0.852 41.255 42.059 0.080 0.000 0.899 124 L HN 0.341 nan 8.230 nan 0.000 0.433 125 N N 0.523 119.269 118.700 0.077 0.000 2.120 125 N HA -0.123 4.652 4.740 0.058 0.000 0.188 125 N C 1.883 177.411 175.510 0.031 0.000 1.024 125 N CA 1.516 54.644 53.050 0.130 0.000 0.852 125 N CB -0.653 37.946 38.487 0.187 0.000 1.003 125 N HN 0.342 nan 8.380 nan 0.000 0.424 126 G N 0.745 109.536 108.800 -0.016 0.000 2.421 126 G HA2 -0.172 3.823 3.960 0.058 0.000 0.216 126 G HA3 -0.172 3.823 3.960 0.058 0.000 0.216 126 G C 1.660 176.521 174.900 -0.066 0.000 1.171 126 G CA 0.810 45.833 45.100 -0.128 0.000 0.775 126 G HN 0.206 nan 8.290 nan 0.000 0.543 127 V N -0.116 119.760 119.914 -0.064 0.000 2.427 127 V HA -0.159 3.996 4.120 0.058 0.000 0.248 127 V C 2.274 178.260 176.094 -0.180 0.000 1.051 127 V CA 1.562 63.748 62.300 -0.190 0.000 1.048 127 V CB -0.679 30.972 31.823 -0.287 0.000 0.666 127 V HN 0.471 nan 8.190 nan 0.000 0.456 128 Y N 0.245 120.462 120.300 -0.139 0.000 2.165 128 Y HA -0.331 4.255 4.550 0.060 0.000 0.286 128 Y C 2.439 178.332 175.900 -0.011 0.000 1.155 128 Y CA 1.900 59.971 58.100 -0.049 0.000 1.164 128 Y CB -0.614 37.850 38.460 0.006 0.000 0.978 128 Y HN 0.384 nan 8.280 nan 0.000 0.513 129 Y N 0.046 120.218 120.300 -0.213 0.000 2.114 129 Y HA -0.270 4.316 4.550 0.059 0.000 0.284 129 Y C 2.148 177.948 175.900 -0.167 0.000 1.143 129 Y CA 2.178 60.114 58.100 -0.273 0.000 1.135 129 Y CB -0.621 37.563 38.460 -0.459 0.000 0.980 129 Y HN 0.143 nan 8.280 nan 0.000 0.499 130 L N -0.728 120.479 121.223 -0.026 0.000 2.017 130 L HA -0.286 4.089 4.340 0.058 0.000 0.208 130 L C 2.507 179.389 176.870 0.020 0.000 1.073 130 L CA 1.908 56.758 54.840 0.018 0.000 0.745 130 L CB -0.892 41.283 42.059 0.194 0.000 0.894 130 L HN 0.385 nan 8.230 nan 0.000 0.432 131 H N -1.177 117.821 119.070 -0.120 0.000 2.421 131 H HA -0.115 4.478 4.556 0.061 0.000 0.298 131 H C 2.507 177.719 175.328 -0.192 0.000 1.087 131 H CA 0.915 56.891 56.048 -0.121 0.000 1.330 131 H CB 0.205 29.934 29.762 -0.054 0.000 1.388 131 H HN 0.291 nan 8.280 nan 0.000 0.526 132 S N 0.645 116.228 115.700 -0.196 0.000 2.419 132 S HA -0.098 4.406 4.470 0.058 0.000 0.235 132 S C 1.833 176.286 174.600 -0.246 0.000 1.019 132 S CA 0.772 58.793 58.200 -0.298 0.000 0.982 132 S CB -0.065 62.839 63.200 -0.494 0.000 0.789 132 S HN 0.306 nan 8.310 nan 0.000 0.490 133 L N 1.172 122.234 121.223 -0.269 0.000 2.611 133 L HA 0.166 4.541 4.340 0.058 0.000 0.229 133 L C 0.232 177.023 176.870 -0.132 0.000 1.137 133 L CA -0.009 54.697 54.840 -0.224 0.000 0.901 133 L CB -0.180 41.696 42.059 -0.305 0.000 1.098 133 L HN 0.132 nan 8.230 nan 0.000 0.456 134 Q N 0.056 119.789 119.800 -0.112 0.000 2.481 134 Q HA -0.190 4.185 4.340 0.058 0.000 0.272 134 Q C -0.277 175.682 176.000 -0.068 0.000 1.157 134 Q CA 1.082 56.828 55.803 -0.095 0.000 0.935 134 Q CB -2.035 26.651 28.738 -0.087 0.000 1.338 134 Q HN 0.500 nan 8.270 nan 0.000 0.494 135 I N 0.487 121.037 120.570 -0.035 0.000 2.312 135 I HA 0.465 4.670 4.170 0.058 0.000 0.290 135 I C 0.605 176.727 176.117 0.009 0.000 1.008 135 I CA -0.467 60.842 61.300 0.015 0.000 1.226 135 I CB 1.563 39.612 38.000 0.080 0.000 1.371 135 I HN 0.149 nan 8.210 nan 0.000 0.468 136 A N 5.404 128.121 122.820 -0.171 0.000 2.301 136 A HA 0.245 4.600 4.320 0.058 0.000 0.298 136 A C 0.807 178.182 177.584 -0.347 0.000 1.185 136 A CA -0.357 51.416 52.037 -0.440 0.000 0.830 136 A CB 0.304 18.589 19.000 -1.192 0.000 1.112 136 A HN 0.871 nan 8.150 nan 0.000 0.508 137 H N 2.264 121.186 119.070 -0.247 0.000 2.372 137 H HA -0.096 4.497 4.556 0.062 0.000 0.301 137 H C 0.108 175.418 175.328 -0.030 0.000 1.065 137 H CA 2.122 58.081 56.048 -0.149 0.000 1.364 137 H CB -0.037 29.612 29.762 -0.187 0.000 1.406 137 H HN 0.807 nan 8.280 nan 0.000 0.521 138 F N -0.279 119.784 119.950 0.188 0.000 2.825 138 F HA -0.231 4.325 4.527 0.048 0.000 0.358 138 F C 0.419 176.287 175.800 0.114 0.000 0.639 138 F CA 1.350 59.412 58.000 0.103 0.000 1.153 138 F CB -1.695 37.332 39.000 0.045 0.000 1.610 138 F HN 0.316 nan 8.300 nan 0.000 0.305 139 D N 0.466 121.129 120.400 0.439 0.000 2.865 139 D HA 0.314 4.989 4.640 0.058 0.000 0.347 139 D C -0.163 176.251 176.300 0.189 0.000 1.498 139 D CA 0.001 54.166 54.000 0.275 0.000 0.787 139 D CB 0.047 40.929 40.800 0.138 0.000 1.190 139 D HN 0.105 nan 8.370 nan 0.000 0.445 140 L N 1.888 123.153 121.223 0.069 0.000 2.360 140 L HA 0.323 4.698 4.340 0.058 0.000 0.276 140 L C 0.450 177.167 176.870 -0.255 0.000 1.121 140 L CA 0.366 55.082 54.840 -0.206 0.000 0.845 140 L CB 0.342 42.296 42.059 -0.175 0.000 1.143 140 L HN 0.077 nan 8.230 nan 0.000 0.452 141 K N 2.200 122.335 120.400 -0.443 0.000 2.642 141 K HA 0.370 4.725 4.320 0.058 0.000 0.290 141 K C -2.830 173.410 176.600 -0.600 0.000 1.006 141 K CA -1.460 54.297 56.287 -0.883 0.000 0.869 141 K CB 1.194 32.934 32.500 -1.267 0.000 1.499 141 K HN -0.111 nan 8.250 nan 0.000 0.403 142 P HA -0.151 nan 4.420 nan 0.000 0.219 142 P C 0.231 177.254 177.300 -0.462 0.000 1.146 142 P CA 1.293 64.229 63.100 -0.273 0.000 0.808 142 P CB 0.146 31.914 31.700 0.113 0.000 0.779 143 E N -1.090 118.620 120.200 -0.818 0.000 2.338 143 E HA -0.089 4.296 4.350 0.058 0.000 0.197 143 E C 1.012 177.390 176.600 -0.370 0.000 1.007 143 E CA 0.733 56.658 56.400 -0.792 0.000 0.849 143 E CB -0.649 28.593 29.700 -0.764 0.000 0.774 143 E HN 0.234 nan 8.360 nan 0.000 0.506 144 N N 0.007 118.518 118.700 -0.315 0.000 2.251 144 N HA 0.084 4.858 4.740 0.058 0.000 0.217 144 N C -0.746 174.657 175.510 -0.178 0.000 1.124 144 N CA 0.152 53.083 53.050 -0.199 0.000 0.843 144 N CB 0.737 39.120 38.487 -0.174 0.000 1.024 144 N HN 0.044 nan 8.380 nan 0.000 0.501 145 I N 1.564 122.028 120.570 -0.176 0.000 2.411 145 I HA 0.355 4.560 4.170 0.058 0.000 0.284 145 I C -0.212 175.851 176.117 -0.090 0.000 1.012 145 I CA -0.205 61.014 61.300 -0.134 0.000 1.119 145 I CB 1.066 38.967 38.000 -0.165 0.000 1.261 145 I HN -0.209 nan 8.210 nan 0.000 0.448 146 M N 6.234 125.808 119.600 -0.044 0.000 2.508 146 M HA 0.521 5.036 4.480 0.058 0.000 0.327 146 M C -0.565 175.732 176.300 -0.004 0.000 1.160 146 M CA -0.994 54.300 55.300 -0.010 0.000 0.980 146 M CB 2.218 34.828 32.600 0.016 0.000 1.693 146 M HN 0.190 nan 8.290 nan 0.000 0.452 147 L N 1.988 123.213 121.223 0.004 0.000 2.322 147 L HA 0.334 4.709 4.340 0.058 0.000 0.279 147 L C 1.107 177.989 176.870 0.020 0.000 1.036 147 L CA -0.155 54.690 54.840 0.009 0.000 0.807 147 L CB 1.045 43.095 42.059 -0.015 0.000 1.226 147 L HN 0.773 nan 8.230 nan 0.000 0.433 148 L N 1.322 122.555 121.223 0.015 0.000 2.068 148 L HA 0.062 4.437 4.340 0.058 0.000 0.204 148 L C 0.457 177.333 176.870 0.009 0.000 1.076 148 L CA 1.305 56.152 54.840 0.012 0.000 0.753 148 L CB -0.652 41.410 42.059 0.006 0.000 0.910 148 L HN 0.841 nan 8.230 nan 0.000 0.439 149 D N -0.574 119.831 120.400 0.009 0.000 2.701 149 D HA -0.288 4.386 4.640 0.058 0.000 0.235 149 D C 0.175 176.486 176.300 0.018 0.000 1.155 149 D CA 1.293 55.301 54.000 0.013 0.000 0.649 149 D CB -1.928 38.871 40.800 -0.002 0.000 1.050 149 D HN 0.797 nan 8.370 nan 0.000 0.425 150 R N 0.620 121.146 120.500 0.043 0.000 2.429 150 R HA 0.301 4.676 4.340 0.058 0.000 0.302 150 R C -0.733 175.610 176.300 0.072 0.000 1.268 150 R CA -0.491 55.662 56.100 0.089 0.000 1.090 150 R CB 0.328 30.730 30.300 0.169 0.000 1.102 150 R HN 0.245 nan 8.270 nan 0.000 0.522 151 N N 3.337 122.067 118.700 0.050 0.000 2.372 151 N HA 0.312 5.087 4.740 0.058 0.000 0.291 151 N C -0.213 175.310 175.510 0.021 0.000 1.024 151 N CA -0.744 52.332 53.050 0.044 0.000 0.873 151 N CB 2.338 40.848 38.487 0.039 0.000 1.206 151 N HN 0.479 nan 8.380 nan 0.000 0.486 152 V N -2.732 117.191 119.914 0.015 0.000 4.210 152 V HA 0.212 4.367 4.120 0.058 0.000 0.481 152 V C -2.810 173.280 176.094 -0.007 0.000 1.776 152 V CA -0.871 61.428 62.300 -0.000 0.000 1.990 152 V CB -0.098 31.718 31.823 -0.012 0.000 1.062 152 V HN 0.303 nan 8.190 nan 0.000 0.513 153 P HA 0.060 nan 4.420 nan 0.000 0.250 153 P C 0.141 177.423 177.300 -0.030 0.000 1.161 153 P CA 0.787 63.884 63.100 -0.006 0.000 0.863 153 P CB -0.348 31.378 31.700 0.043 0.000 0.827 154 K N 2.794 123.159 120.400 -0.058 0.000 4.771 154 K HA -0.184 4.171 4.320 0.058 0.000 0.393 154 K C -2.274 174.277 176.600 -0.082 0.000 0.791 154 K CA 0.151 56.393 56.287 -0.076 0.000 0.923 154 K CB -0.922 31.544 32.500 -0.057 0.000 1.987 154 K HN 0.378 nan 8.250 nan 0.000 0.311 155 P HA 0.222 nan 4.420 nan 0.000 0.206 155 P C -0.708 176.516 177.300 -0.127 0.000 1.870 155 P CA -0.681 62.321 63.100 -0.164 0.000 1.166 155 P CB 0.683 32.174 31.700 -0.348 0.000 1.760 156 R N 2.623 123.088 120.500 -0.058 0.000 2.539 156 R HA 0.543 4.918 4.340 0.058 0.000 0.275 156 R C 0.847 177.163 176.300 0.026 0.000 1.077 156 R CA -0.641 55.446 56.100 -0.022 0.000 1.097 156 R CB 0.440 30.724 30.300 -0.026 0.000 1.018 156 R HN 0.481 nan 8.270 nan 0.000 0.483 157 I N -2.130 118.471 120.570 0.051 0.000 3.002 157 I HA 0.604 4.808 4.170 0.058 0.000 0.310 157 I C -0.612 175.534 176.117 0.049 0.000 1.087 157 I CA -1.201 60.133 61.300 0.057 0.000 1.017 157 I CB 2.571 40.622 38.000 0.085 0.000 1.226 157 I HN 0.193 nan 8.210 nan 0.000 0.443 158 K N 3.526 123.951 120.400 0.042 0.000 2.482 158 K HA 0.592 4.947 4.320 0.058 0.000 0.251 158 K C -1.258 175.373 176.600 0.051 0.000 0.936 158 K CA -0.588 55.737 56.287 0.062 0.000 0.791 158 K CB 2.955 35.496 32.500 0.068 0.000 1.213 158 K HN 0.530 nan 8.250 nan 0.000 0.428 159 I N 5.142 125.757 120.570 0.074 0.000 2.496 159 I HA 0.203 4.408 4.170 0.058 0.000 0.285 159 I C 0.392 176.608 176.117 0.164 0.000 1.080 159 I CA -0.231 61.086 61.300 0.029 0.000 1.404 159 I CB 0.293 38.284 38.000 -0.014 0.000 1.403 159 I HN 0.529 nan 8.210 nan 0.000 0.539 160 I N 1.758 122.375 120.570 0.077 0.000 3.264 160 I HA 0.619 4.824 4.170 0.058 0.000 0.309 160 I C -0.486 175.697 176.117 0.110 0.000 1.099 160 I CA -0.834 60.572 61.300 0.178 0.000 0.989 160 I CB 1.614 39.677 38.000 0.106 0.000 1.250 160 I HN 0.491 nan 8.210 nan 0.000 0.478 161 D N 1.040 121.542 120.400 0.170 0.000 3.357 161 D HA -0.219 4.456 4.640 0.058 0.000 0.238 161 D C -0.646 175.583 176.300 -0.119 0.000 1.126 161 D CA 0.643 54.689 54.000 0.076 0.000 0.984 161 D CB -0.742 40.074 40.800 0.027 0.000 0.925 161 D HN 0.561 nan 8.370 nan 0.000 0.414 162 F N 0.211 120.134 119.950 -0.046 0.000 2.701 162 F HA 0.327 4.886 4.527 0.052 0.000 0.295 162 F C 2.259 177.991 175.800 -0.113 0.000 1.165 162 F CA 0.308 58.214 58.000 -0.156 0.000 1.399 162 F CB 0.394 39.355 39.000 -0.065 0.000 0.996 162 F HN 0.349 nan 8.300 nan 0.000 0.513 163 G N -0.179 108.633 108.800 0.020 0.000 2.471 163 G HA2 -0.137 3.858 3.960 0.058 0.000 0.219 163 G HA3 -0.137 3.858 3.960 0.058 0.000 0.219 163 G C 1.420 176.357 174.900 0.060 0.000 1.125 163 G CA 0.518 45.648 45.100 0.049 0.000 0.775 163 G HN 0.419 nan 8.290 nan 0.000 0.548 164 L N 0.227 121.472 121.223 0.038 0.000 2.693 164 L HA 0.388 4.763 4.340 0.058 0.000 0.235 164 L C 1.478 178.548 176.870 0.333 0.000 1.127 164 L CA -0.433 54.516 54.840 0.181 0.000 0.914 164 L CB 0.213 42.378 42.059 0.177 0.000 1.193 164 L HN 0.173 nan 8.230 nan 0.000 0.502 165 A N -0.146 122.747 122.820 0.121 0.000 2.462 165 A HA 0.338 4.693 4.320 0.058 0.000 0.243 165 A C -0.814 176.888 177.584 0.197 0.000 1.076 165 A CA 0.421 52.552 52.037 0.157 0.000 0.773 165 A CB -0.085 19.010 19.000 0.157 0.000 1.010 165 A HN 0.359 nan 8.150 nan 0.000 0.493 166 H N 0.566 119.715 119.070 0.133 0.000 2.851 166 H HA 0.377 4.944 4.556 0.019 0.000 0.372 166 H C -0.559 174.811 175.328 0.071 0.000 1.158 166 H CA -0.763 55.379 56.048 0.157 0.000 1.159 166 H CB 1.337 31.287 29.762 0.313 0.000 1.757 166 H HN 0.540 nan 8.280 nan 0.000 0.546 167 K N 2.455 122.955 120.400 0.167 0.000 2.368 167 K HA 0.182 4.537 4.320 0.058 0.000 0.282 167 K C -0.309 176.377 176.600 0.143 0.000 1.035 167 K CA -0.174 56.175 56.287 0.102 0.000 0.973 167 K CB 0.703 33.240 32.500 0.062 0.000 0.957 167 K HN 0.468 nan 8.250 nan 0.000 0.474 168 I N 4.971 125.585 120.570 0.072 0.000 2.412 168 I HA 0.026 4.231 4.170 0.058 0.000 0.279 168 I C 0.750 176.882 176.117 0.026 0.000 1.063 168 I CA -0.405 60.947 61.300 0.086 0.000 1.193 168 I CB 0.583 38.601 38.000 0.031 0.000 1.370 168 I HN 0.552 nan 8.210 nan 0.000 0.479 169 D N 3.233 123.651 120.400 0.029 0.000 2.360 169 D HA -0.033 4.641 4.640 0.058 0.000 0.210 169 D C 0.615 176.676 176.300 -0.399 0.000 1.047 169 D CA 0.357 54.239 54.000 -0.196 0.000 0.854 169 D CB 0.038 40.664 40.800 -0.291 0.000 0.936 169 D HN 0.314 nan 8.370 nan 0.000 0.514 170 F N 0.094 120.057 119.950 0.021 0.000 2.850 170 F HA 0.488 5.057 4.527 0.071 0.000 0.329 170 F C 1.827 177.633 175.800 0.010 0.000 1.182 170 F CA -0.289 57.720 58.000 0.016 0.000 1.270 170 F CB 1.301 40.316 39.000 0.025 0.000 0.979 170 F HN 0.106 nan 8.300 nan 0.000 0.506 171 G N 1.424 110.292 108.800 0.112 0.000 2.435 171 G HA2 -0.385 3.610 3.960 0.058 0.000 0.245 171 G HA3 -0.385 3.610 3.960 0.058 0.000 0.245 171 G C 0.117 175.064 174.900 0.077 0.000 1.073 171 G CA 0.668 45.809 45.100 0.069 0.000 0.638 171 G HN 0.656 nan 8.290 nan 0.000 0.521 172 N N -1.048 117.726 118.700 0.123 0.000 2.591 172 N HA 0.592 5.367 4.740 0.058 0.000 0.263 172 N C -1.438 174.161 175.510 0.148 0.000 1.308 172 N CA -0.616 52.500 53.050 0.111 0.000 0.837 172 N CB 1.802 40.318 38.487 0.049 0.000 1.548 172 N HN 0.209 nan 8.380 nan 0.000 0.493 173 E N -0.052 120.234 120.200 0.145 0.000 2.238 173 E HA 0.560 4.945 4.350 0.058 0.000 0.267 173 E C -2.027 174.665 176.600 0.154 0.000 0.887 173 E CA -0.717 55.763 56.400 0.134 0.000 0.769 173 E CB 1.015 30.775 29.700 0.101 0.000 1.187 173 E HN 0.522 nan 8.360 nan 0.000 0.416 174 F N 4.878 124.798 119.950 -0.050 0.000 2.552 174 F HA 0.402 4.958 4.527 0.048 0.000 0.369 174 F C -0.857 174.914 175.800 -0.048 0.000 1.112 174 F CA -0.862 57.103 58.000 -0.058 0.000 1.129 174 F CB 0.378 39.354 39.000 -0.040 0.000 1.360 174 F HN 0.578 nan 8.300 nan 0.000 0.473 175 K N 2.316 122.623 120.400 -0.156 0.000 3.513 175 K HA 0.176 4.531 4.320 0.058 0.000 0.164 175 K C -0.780 175.735 176.600 -0.141 0.000 1.041 175 K CA -0.468 55.701 56.287 -0.197 0.000 0.761 175 K CB -0.583 31.866 32.500 -0.085 0.000 0.811 175 K HN 0.185 nan 8.250 nan 0.000 0.510 176 N N 2.842 121.471 118.700 -0.118 0.000 2.335 176 N HA -0.114 4.661 4.740 0.058 0.000 0.286 176 N C 0.066 175.580 175.510 0.007 0.000 1.186 176 N CA 0.858 53.898 53.050 -0.016 0.000 1.160 176 N CB -0.374 38.227 38.487 0.189 0.000 1.425 176 N HN 0.515 nan 8.380 nan 0.000 0.499 177 I N 0.643 121.141 120.570 -0.119 0.000 3.384 177 I HA -0.301 3.904 4.170 0.058 0.000 0.354 177 I C 0.197 176.234 176.117 -0.133 0.000 1.101 177 I CA 1.249 62.444 61.300 -0.175 0.000 1.738 177 I CB -0.215 37.462 38.000 -0.539 0.000 1.174 177 I HN 0.199 nan 8.210 nan 0.000 0.442 178 F N 5.430 125.287 119.950 -0.156 0.000 2.722 178 F HA 0.549 5.107 4.527 0.052 0.000 0.336 178 F C 0.371 176.125 175.800 -0.078 0.000 1.216 178 F CA -0.481 57.423 58.000 -0.159 0.000 1.065 178 F CB 1.101 40.010 39.000 -0.153 0.000 1.325 178 F HN 0.444 nan 8.300 nan 0.000 0.524 179 G N 1.967 110.868 108.800 0.168 0.000 2.714 179 G HA2 0.361 4.356 3.960 0.058 0.000 0.197 179 G HA3 0.361 4.356 3.960 0.058 0.000 0.197 179 G C -0.623 174.430 174.900 0.255 0.000 1.449 179 G CA -0.425 44.785 45.100 0.183 0.000 1.065 179 G HN 0.456 nan 8.290 nan 0.000 0.575 180 T N 2.296 116.976 114.554 0.210 0.000 2.794 180 T HA 0.313 4.698 4.350 0.058 0.000 0.296 180 T C -1.415 173.430 174.700 0.242 0.000 0.949 180 T CA -0.712 61.525 62.100 0.228 0.000 1.101 180 T CB 1.823 70.855 68.868 0.273 0.000 0.905 180 T HN 0.098 nan 8.240 nan 0.000 0.516 181 P HA -0.161 nan 4.420 nan 0.000 0.218 181 P C 1.277 178.605 177.300 0.047 0.000 1.154 181 P CA 1.182 64.355 63.100 0.122 0.000 0.872 181 P CB 0.215 31.957 31.700 0.070 0.000 0.790 182 E N -2.388 117.818 120.200 0.010 0.000 2.267 182 E HA -0.144 4.240 4.350 0.058 0.000 0.197 182 E C 0.984 177.351 176.600 -0.388 0.000 0.998 182 E CA 0.906 57.166 56.400 -0.233 0.000 0.830 182 E CB -0.350 29.062 29.700 -0.481 0.000 0.751 182 E HN 0.367 nan 8.360 nan 0.000 0.491 183 F N -0.728 119.302 119.950 0.134 0.000 2.706 183 F HA 0.109 4.670 4.527 0.056 0.000 0.313 183 F C 0.528 176.424 175.800 0.160 0.000 1.096 183 F CA -0.597 57.503 58.000 0.168 0.000 1.219 183 F CB 0.727 39.796 39.000 0.115 0.000 1.051 183 F HN -0.193 nan 8.300 nan 0.000 0.568 184 V N -0.406 119.583 119.914 0.125 0.000 2.686 184 V HA 0.797 4.952 4.120 0.058 0.000 0.295 184 V C 0.415 176.250 176.094 -0.431 0.000 1.057 184 V CA -1.380 60.844 62.300 -0.125 0.000 1.012 184 V CB 0.726 32.342 31.823 -0.344 0.000 1.006 184 V HN 0.082 nan 8.190 nan 0.000 0.477 185 A N 4.213 126.645 122.820 -0.648 0.000 2.332 185 A HA 0.618 4.973 4.320 0.058 0.000 0.258 185 A C -1.137 175.802 177.584 -1.075 0.000 1.087 185 A CA -1.271 49.972 52.037 -1.324 0.000 0.802 185 A CB -0.053 18.492 19.000 -0.758 0.000 1.042 185 A HN 0.782 nan 8.150 nan 0.000 0.489 186 P HA -0.217 nan 4.420 nan 0.000 0.216 186 P C 1.226 178.221 177.300 -0.508 0.000 1.150 186 P CA 1.743 64.403 63.100 -0.733 0.000 0.843 186 P CB 0.077 31.402 31.700 -0.625 0.000 0.787 187 E N -0.134 119.790 120.200 -0.459 0.000 2.204 187 E HA -0.134 4.251 4.350 0.058 0.000 0.194 187 E C 1.989 178.356 176.600 -0.388 0.000 0.989 187 E CA 1.055 57.261 56.400 -0.324 0.000 0.824 187 E CB -1.165 28.395 29.700 -0.232 0.000 0.756 187 E HN 0.295 nan 8.360 nan 0.000 0.477 188 I N 1.277 121.519 120.570 -0.546 0.000 2.202 188 I HA -0.218 3.987 4.170 0.058 0.000 0.242 188 I C 2.548 178.081 176.117 -0.973 0.000 1.091 188 I CA 0.763 61.592 61.300 -0.784 0.000 1.368 188 I CB -0.171 37.280 38.000 -0.915 0.000 1.058 188 I HN -0.064 nan 8.210 nan 0.000 0.410 189 V N 0.985 120.441 119.914 -0.762 0.000 2.392 189 V HA -0.271 3.884 4.120 0.058 0.000 0.249 189 V C 1.684 177.589 176.094 -0.316 0.000 1.059 189 V CA 1.787 63.798 62.300 -0.481 0.000 1.051 189 V CB -0.722 30.900 31.823 -0.336 0.000 0.658 189 V HN 0.488 nan 8.190 nan 0.000 0.455 190 N N -1.164 117.382 118.700 -0.257 0.000 2.322 190 N HA 0.038 4.813 4.740 0.058 0.000 0.194 190 N C -0.229 175.371 175.510 0.150 0.000 1.126 190 N CA 0.067 53.105 53.050 -0.020 0.000 0.845 190 N CB 0.333 38.783 38.487 -0.062 0.000 0.976 190 N HN 0.557 nan 8.380 nan 0.000 0.475 191 Y N 0.525 120.814 120.300 -0.018 0.000 3.389 191 Y HA -0.256 4.323 4.550 0.048 0.000 0.213 191 Y C 0.122 176.111 175.900 0.148 0.000 1.272 191 Y CA 0.378 58.520 58.100 0.070 0.000 1.444 191 Y CB -2.446 36.085 38.460 0.118 0.000 1.445 191 Y HN 0.134 nan 8.280 nan 0.000 0.583 192 E N 0.381 120.636 120.200 0.091 0.000 2.250 192 E HA 0.376 4.761 4.350 0.058 0.000 0.265 192 E C -2.258 174.321 176.600 -0.035 0.000 1.033 192 E CA -2.274 54.117 56.400 -0.016 0.000 0.888 192 E CB 0.640 30.282 29.700 -0.096 0.000 1.151 192 E HN -0.117 nan 8.360 nan 0.000 0.412 193 P HA -0.035 nan 4.420 nan 0.000 0.265 193 P C -0.965 176.302 177.300 -0.055 0.000 1.187 193 P CA 0.693 63.721 63.100 -0.120 0.000 0.766 193 P CB 0.387 31.948 31.700 -0.232 0.000 0.820 194 L N 2.107 123.327 121.223 -0.005 0.000 2.346 194 L HA 0.822 5.197 4.340 0.058 0.000 0.274 194 L C 0.890 177.866 176.870 0.177 0.000 1.007 194 L CA -0.361 54.493 54.840 0.023 0.000 0.818 194 L CB 2.216 44.170 42.059 -0.175 0.000 1.284 194 L HN 0.499 nan 8.230 nan 0.000 0.424 195 G N 0.812 109.733 108.800 0.202 0.000 3.058 195 G HA2 0.427 4.422 3.960 0.058 0.000 0.282 195 G HA3 0.427 4.422 3.960 0.058 0.000 0.282 195 G C 0.379 175.300 174.900 0.034 0.000 1.248 195 G CA -0.704 44.475 45.100 0.132 0.000 0.822 195 G HN 0.478 nan 8.290 nan 0.000 0.579 196 L N -0.004 121.129 121.223 -0.149 0.000 2.265 196 L HA -0.037 4.338 4.340 0.058 0.000 0.215 196 L C 2.579 179.383 176.870 -0.110 0.000 1.117 196 L CA 1.133 55.743 54.840 -0.383 0.000 0.782 196 L CB -0.314 41.338 42.059 -0.679 0.000 0.914 196 L HN 0.499 nan 8.230 nan 0.000 0.441 197 E N 0.701 120.903 120.200 0.004 0.000 2.153 197 E HA -0.172 4.213 4.350 0.058 0.000 0.194 197 E C 2.336 179.023 176.600 0.144 0.000 0.988 197 E CA 1.178 57.628 56.400 0.083 0.000 0.811 197 E CB -0.306 29.432 29.700 0.063 0.000 0.746 197 E HN 0.459 nan 8.360 nan 0.000 0.466 198 A N 1.391 124.302 122.820 0.151 0.000 1.940 198 A HA -0.246 4.109 4.320 0.058 0.000 0.219 198 A C 1.628 179.360 177.584 0.246 0.000 1.176 198 A CA 1.833 53.980 52.037 0.183 0.000 0.631 198 A CB -0.499 18.662 19.000 0.268 0.000 0.814 198 A HN 0.102 nan 8.150 nan 0.000 0.446 199 D N -0.519 120.018 120.400 0.227 0.000 2.149 199 D HA -0.143 4.532 4.640 0.058 0.000 0.198 199 D C 1.938 178.368 176.300 0.217 0.000 0.990 199 D CA 1.216 55.352 54.000 0.228 0.000 0.839 199 D CB -0.261 40.709 40.800 0.284 0.000 0.948 199 D HN 0.285 nan 8.370 nan 0.000 0.460 200 M N -0.639 119.100 119.600 0.232 0.000 2.175 200 M HA -0.120 4.395 4.480 0.058 0.000 0.264 200 M C 2.121 178.519 176.300 0.164 0.000 1.063 200 M CA 0.712 56.113 55.300 0.168 0.000 1.119 200 M CB -1.276 31.413 32.600 0.147 0.000 1.377 200 M HN 0.316 nan 8.290 nan 0.000 0.415 201 W N 1.568 122.888 121.300 0.033 0.000 2.335 201 W HA -0.193 4.505 4.660 0.063 0.000 0.311 201 W C 2.038 178.589 176.519 0.053 0.000 1.213 201 W CA 2.020 59.372 57.345 0.013 0.000 1.274 201 W CB -0.597 28.852 29.460 -0.018 0.000 1.148 201 W HN 0.231 nan 8.180 nan 0.000 0.498 202 S N 1.303 117.245 115.700 0.403 0.000 2.370 202 S HA -0.223 4.282 4.470 0.058 0.000 0.226 202 S C 1.849 176.569 174.600 0.200 0.000 1.033 202 S CA 1.807 60.211 58.200 0.339 0.000 1.011 202 S CB -0.633 62.743 63.200 0.294 0.000 0.852 202 S HN 0.286 nan 8.310 nan 0.000 0.457 203 I N 1.608 122.260 120.570 0.136 0.000 2.208 203 I HA -0.180 4.025 4.170 0.058 0.000 0.245 203 I C 2.705 178.894 176.117 0.120 0.000 1.097 203 I CA 1.211 62.585 61.300 0.123 0.000 1.363 203 I CB -0.875 37.194 38.000 0.115 0.000 1.051 203 I HN 0.385 nan 8.210 nan 0.000 0.413 204 G N 0.386 109.180 108.800 -0.011 0.000 2.440 204 G HA2 -0.190 3.805 3.960 0.058 0.000 0.218 204 G HA3 -0.190 3.805 3.960 0.058 0.000 0.218 204 G C 1.693 176.552 174.900 -0.068 0.000 1.154 204 G CA 0.976 46.015 45.100 -0.103 0.000 0.767 204 G HN 0.258 nan 8.290 nan 0.000 0.552 205 V N 1.139 120.994 119.914 -0.098 0.000 2.307 205 V HA -0.138 4.017 4.120 0.058 0.000 0.245 205 V C 2.784 179.002 176.094 0.206 0.000 1.045 205 V CA 1.536 63.825 62.300 -0.018 0.000 1.024 205 V CB -0.433 31.420 31.823 0.051 0.000 0.651 205 V HN 0.387 nan 8.190 nan 0.000 0.449 206 I N 0.202 120.947 120.570 0.291 0.000 2.208 206 I HA -0.273 3.932 4.170 0.058 0.000 0.245 206 I C 2.550 178.826 176.117 0.264 0.000 1.097 206 I CA 1.995 63.470 61.300 0.292 0.000 1.363 206 I CB -0.686 37.426 38.000 0.185 0.000 1.051 206 I HN 0.334 nan 8.210 nan 0.000 0.413 207 T N -0.261 114.461 114.554 0.279 0.000 2.746 207 T HA -0.252 4.132 4.350 0.058 0.000 0.267 207 T C 1.779 176.685 174.700 0.343 0.000 1.039 207 T CA 1.473 63.774 62.100 0.334 0.000 1.142 207 T CB -0.480 68.657 68.868 0.448 0.000 0.866 207 T HN 0.333 nan 8.240 nan 0.000 0.444 208 Y N 1.582 121.999 120.300 0.195 0.000 2.165 208 Y HA -0.112 4.474 4.550 0.059 0.000 0.286 208 Y C 2.011 178.044 175.900 0.222 0.000 1.155 208 Y CA 0.907 59.163 58.100 0.260 0.000 1.164 208 Y CB -0.487 38.020 38.460 0.079 0.000 0.978 208 Y HN 0.186 nan 8.280 nan 0.000 0.513 209 I N -0.604 120.213 120.570 0.412 0.000 2.252 209 I HA -0.329 3.876 4.170 0.058 0.000 0.245 209 I C 2.331 178.535 176.117 0.145 0.000 1.102 209 I CA 1.184 62.644 61.300 0.266 0.000 1.385 209 I CB -0.471 37.696 38.000 0.279 0.000 1.064 209 I HN 0.229 nan 8.210 nan 0.000 0.414 210 L N 0.199 121.524 121.223 0.170 0.000 2.042 210 L HA -0.246 4.129 4.340 0.058 0.000 0.210 210 L C 2.453 179.377 176.870 0.089 0.000 1.076 210 L CA 1.513 56.436 54.840 0.139 0.000 0.749 210 L CB -0.455 41.717 42.059 0.187 0.000 0.893 210 L HN 0.295 nan 8.230 nan 0.000 0.432 211 L N -1.247 120.014 121.223 0.064 0.000 2.270 211 L HA -0.075 4.300 4.340 0.058 0.000 0.210 211 L C 2.449 179.145 176.870 -0.290 0.000 1.104 211 L CA 1.208 56.017 54.840 -0.050 0.000 0.804 211 L CB -0.212 41.852 42.059 0.008 0.000 0.937 211 L HN 0.361 nan 8.230 nan 0.000 0.450 212 S N -2.081 113.398 115.700 -0.368 0.000 2.554 212 S HA 0.228 4.733 4.470 0.058 0.000 0.227 212 S C 1.553 175.906 174.600 -0.412 0.000 1.050 212 S CA 0.451 58.305 58.200 -0.576 0.000 0.927 212 S CB 1.000 63.680 63.200 -0.866 0.000 0.859 212 S HN 0.380 nan 8.310 nan 0.000 0.494 213 G N 1.230 109.898 108.800 -0.219 0.000 2.184 213 G HA2 -0.048 3.947 3.960 0.058 0.000 0.264 213 G HA3 -0.048 3.947 3.960 0.058 0.000 0.264 213 G C 0.182 174.972 174.900 -0.183 0.000 0.975 213 G CA 0.163 45.156 45.100 -0.179 0.000 0.642 213 G HN 1.442 nan 8.290 nan 0.000 0.536 214 A N -0.580 122.150 122.820 -0.150 0.000 2.374 214 A HA 0.863 5.218 4.320 0.058 0.000 0.317 214 A C 0.190 177.902 177.584 0.213 0.000 1.094 214 A CA 0.587 52.613 52.037 -0.019 0.000 0.765 214 A CB 1.705 20.654 19.000 -0.084 0.000 1.268 214 A HN 1.380 nan 8.150 nan 0.000 0.438 215 S N 2.149 117.907 115.700 0.097 0.000 2.452 215 S HA 0.471 4.976 4.470 0.058 0.000 0.284 215 S C -1.199 173.268 174.600 -0.220 0.000 1.171 215 S CA -1.544 56.634 58.200 -0.036 0.000 1.064 215 S CB 0.698 63.862 63.200 -0.060 0.000 0.967 215 S HN 0.537 nan 8.310 nan 0.000 0.484 216 P HA -0.011 nan 4.420 nan 0.000 0.218 216 P C 0.382 177.150 177.300 -0.887 0.000 1.149 216 P CA 1.206 63.588 63.100 -1.197 0.000 0.817 216 P CB 0.008 30.459 31.700 -2.082 0.000 0.785 217 F N -1.711 118.099 119.950 -0.233 0.000 2.682 217 F HA 0.268 4.831 4.527 0.061 0.000 0.308 217 F C 1.008 176.765 175.800 -0.072 0.000 1.093 217 F CA -0.836 57.099 58.000 -0.109 0.000 1.244 217 F CB -0.435 38.519 39.000 -0.077 0.000 1.052 217 F HN -0.217 nan 8.300 nan 0.000 0.573 218 L N 1.490 122.732 121.223 0.033 0.000 2.477 218 L HA 0.485 4.860 4.340 0.058 0.000 0.272 218 L C 0.586 177.485 176.870 0.048 0.000 1.157 218 L CA 0.219 55.079 54.840 0.033 0.000 0.889 218 L CB -0.143 41.921 42.059 0.008 0.000 1.158 218 L HN 0.155 nan 8.230 nan 0.000 0.473 219 G N 2.949 111.780 108.800 0.052 0.000 2.753 219 G HA2 0.237 4.232 3.960 0.058 0.000 0.285 219 G HA3 0.237 4.232 3.960 0.058 0.000 0.285 219 G C 0.070 174.994 174.900 0.041 0.000 1.344 219 G CA -0.279 44.849 45.100 0.048 0.000 1.050 219 G HN 0.639 nan 8.290 nan 0.000 0.532 220 D N -0.601 119.822 120.400 0.038 0.000 2.347 220 D HA 0.070 4.745 4.640 0.058 0.000 0.213 220 D C 1.299 177.618 176.300 0.033 0.000 0.985 220 D CA 1.158 55.179 54.000 0.035 0.000 0.879 220 D CB 0.320 41.140 40.800 0.032 0.000 0.919 220 D HN 0.460 nan 8.370 nan 0.000 0.526 221 T N -3.493 111.079 114.554 0.031 0.000 2.883 221 T HA 0.364 4.749 4.350 0.058 0.000 0.296 221 T C 0.867 175.580 174.700 0.023 0.000 1.117 221 T CA -0.845 61.271 62.100 0.027 0.000 1.006 221 T CB 2.654 71.537 68.868 0.026 0.000 1.191 221 T HN -0.331 nan 8.240 nan 0.000 0.508 222 K N 0.397 120.806 120.400 0.014 0.000 2.057 222 K HA -0.157 4.198 4.320 0.058 0.000 0.207 222 K C 2.632 179.225 176.600 -0.013 0.000 1.049 222 K CA 1.723 58.008 56.287 -0.003 0.000 0.931 222 K CB -0.118 32.364 32.500 -0.029 0.000 0.714 222 K HN 0.728 nan 8.250 nan 0.000 0.440 223 Q N 1.415 121.211 119.800 -0.007 0.000 2.096 223 Q HA -0.226 4.149 4.340 0.058 0.000 0.204 223 Q C 1.503 177.509 176.000 0.009 0.000 0.982 223 Q CA 1.660 57.461 55.803 -0.003 0.000 0.850 223 Q CB -0.353 28.395 28.738 0.017 0.000 0.901 223 Q HN 0.434 nan 8.270 nan 0.000 0.422 224 E N 0.622 120.834 120.200 0.019 0.000 2.051 224 E HA -0.114 4.271 4.350 0.058 0.000 0.192 224 E C 2.097 178.718 176.600 0.035 0.000 0.991 224 E CA 1.738 58.155 56.400 0.029 0.000 0.799 224 E CB -0.044 29.677 29.700 0.034 0.000 0.748 224 E HN 0.473 nan 8.360 nan 0.000 0.449 225 T N 1.800 116.374 114.554 0.033 0.000 2.684 225 T HA -0.160 4.225 4.350 0.058 0.000 0.267 225 T C 2.000 176.705 174.700 0.009 0.000 1.036 225 T CA 1.013 63.139 62.100 0.042 0.000 1.148 225 T CB -0.274 68.615 68.868 0.034 0.000 0.863 225 T HN 0.085 nan 8.240 nan 0.000 0.436 226 L N 0.743 121.959 121.223 -0.012 0.000 2.046 226 L HA -0.092 4.283 4.340 0.058 0.000 0.208 226 L C 3.052 179.887 176.870 -0.058 0.000 1.077 226 L CA 1.221 56.035 54.840 -0.043 0.000 0.747 226 L CB -0.713 41.334 42.059 -0.019 0.000 0.896 226 L HN 0.242 nan 8.230 nan 0.000 0.432 227 A N 0.233 123.042 122.820 -0.019 0.000 1.902 227 A HA -0.201 4.154 4.320 0.058 0.000 0.217 227 A C 2.076 179.658 177.584 -0.003 0.000 1.181 227 A CA 1.826 53.858 52.037 -0.010 0.000 0.623 227 A CB -0.527 18.481 19.000 0.013 0.000 0.818 227 A HN 0.427 nan 8.150 nan 0.000 0.443 228 N N 0.229 118.948 118.700 0.032 0.000 2.120 228 N HA -0.120 4.655 4.740 0.058 0.000 0.188 228 N C 1.725 177.251 175.510 0.027 0.000 1.024 228 N CA 1.587 54.704 53.050 0.113 0.000 0.852 228 N CB -0.671 37.949 38.487 0.220 0.000 1.003 228 N HN 0.257 nan 8.380 nan 0.000 0.424 229 V N 0.606 120.394 119.914 -0.211 0.000 2.295 229 V HA -0.199 3.956 4.120 0.058 0.000 0.246 229 V C 2.512 178.371 176.094 -0.393 0.000 1.049 229 V CA 1.890 63.827 62.300 -0.605 0.000 1.024 229 V CB -0.786 30.703 31.823 -0.556 0.000 0.648 229 V HN 0.346 nan 8.190 nan 0.000 0.447 230 S N -0.245 115.303 115.700 -0.255 0.000 2.399 230 S HA -0.127 4.378 4.470 0.058 0.000 0.231 230 S C 1.858 176.398 174.600 -0.100 0.000 1.022 230 S CA 1.442 59.521 58.200 -0.202 0.000 0.983 230 S CB -0.270 62.848 63.200 -0.136 0.000 0.803 230 S HN 0.624 nan 8.310 nan 0.000 0.480 231 A N 0.120 122.921 122.820 -0.032 0.000 2.251 231 A HA 0.436 4.791 4.320 0.058 0.000 0.209 231 A C 1.011 178.661 177.584 0.110 0.000 1.187 231 A CA 0.499 52.556 52.037 0.033 0.000 0.823 231 A CB -0.348 18.678 19.000 0.044 0.000 0.846 231 A HN 0.890 nan 8.150 nan 0.000 0.486 232 V N -0.166 119.849 119.914 0.167 0.000 5.479 232 V HA -0.261 3.894 4.120 0.058 0.000 0.289 232 V C 0.336 176.706 176.094 0.461 0.000 0.595 232 V CA 1.307 63.860 62.300 0.421 0.000 0.649 232 V CB -2.586 29.473 31.823 0.393 0.000 0.390 232 V HN 0.839 nan 8.190 nan 0.000 0.974 233 N N 1.753 120.718 118.700 0.441 0.000 2.968 233 N HA 0.489 5.264 4.740 0.058 0.000 0.271 233 N C -0.510 175.163 175.510 0.270 0.000 1.174 233 N CA -0.522 52.690 53.050 0.271 0.000 1.096 233 N CB 0.239 38.840 38.487 0.189 0.000 1.403 233 N HN 0.771 nan 8.380 nan 0.000 0.522 234 Y N 0.206 120.457 120.300 -0.083 0.000 2.609 234 Y HA 0.628 5.214 4.550 0.059 0.000 0.342 234 Y C -1.162 174.533 175.900 -0.342 0.000 1.058 234 Y CA -1.301 56.547 58.100 -0.420 0.000 1.055 234 Y CB 0.985 38.826 38.460 -1.032 0.000 1.292 234 Y HN 0.313 nan 8.280 nan 0.000 0.476 235 E N 1.176 121.064 120.200 -0.519 0.000 2.430 235 E HA 0.421 4.806 4.350 0.058 0.000 0.279 235 E C -2.095 174.301 176.600 -0.341 0.000 1.003 235 E CA -0.966 55.085 56.400 -0.583 0.000 0.801 235 E CB 1.805 31.329 29.700 -0.292 0.000 1.313 235 E HN 0.462 nan 8.360 nan 0.000 0.459 236 F N 1.827 121.662 119.950 -0.192 0.000 2.405 236 F HA 0.208 4.770 4.527 0.058 0.000 0.358 236 F C 0.489 176.254 175.800 -0.058 0.000 1.151 236 F CA -0.473 57.309 58.000 -0.364 0.000 1.161 236 F CB 0.571 39.187 39.000 -0.639 0.000 1.245 236 F HN 0.191 nan 8.300 nan 0.000 0.545 237 E N 3.041 123.442 120.200 0.334 0.000 2.351 237 E HA -0.042 4.343 4.350 0.058 0.000 0.266 237 E C 0.719 177.442 176.600 0.205 0.000 1.031 237 E CA 0.145 56.658 56.400 0.189 0.000 0.911 237 E CB 0.540 30.255 29.700 0.025 0.000 0.986 237 E HN 0.541 nan 8.360 nan 0.000 0.446 238 D N 2.616 123.065 120.400 0.081 0.000 2.158 238 D HA -0.217 4.457 4.640 0.058 0.000 0.197 238 D C 1.472 177.781 176.300 0.016 0.000 0.995 238 D CA 1.159 55.198 54.000 0.066 0.000 0.846 238 D CB 0.173 40.983 40.800 0.017 0.000 0.941 238 D HN 0.621 nan 8.370 nan 0.000 0.456 239 E N -0.736 119.393 120.200 -0.119 0.000 2.153 239 E HA -0.177 4.208 4.350 0.058 0.000 0.194 239 E C 1.505 178.065 176.600 -0.067 0.000 0.988 239 E CA 0.881 57.174 56.400 -0.178 0.000 0.811 239 E CB 0.035 29.517 29.700 -0.364 0.000 0.746 239 E HN 0.514 nan 8.360 nan 0.000 0.466 240 Y N -2.369 117.945 120.300 0.022 0.000 2.503 240 Y HA 0.072 4.657 4.550 0.058 0.000 0.277 240 Y C 1.071 176.761 175.900 -0.350 0.000 1.102 240 Y CA -0.326 57.675 58.100 -0.165 0.000 1.261 240 Y CB 0.504 38.835 38.460 -0.214 0.000 1.096 240 Y HN -0.017 nan 8.280 nan 0.000 0.546 241 F N -0.898 119.108 119.950 0.093 0.000 2.688 241 F HA 0.082 4.644 4.527 0.058 0.000 0.310 241 F C 2.107 177.888 175.800 -0.032 0.000 1.098 241 F CA -0.115 57.888 58.000 0.005 0.000 1.228 241 F CB 0.238 39.233 39.000 -0.009 0.000 1.042 241 F HN -0.075 nan 8.300 nan 0.000 0.557 242 S N -0.481 115.281 115.700 0.104 0.000 2.447 242 S HA -0.138 4.366 4.470 0.058 0.000 0.233 242 S C 1.624 176.240 174.600 0.026 0.000 1.006 242 S CA 1.189 59.420 58.200 0.052 0.000 0.957 242 S CB -0.273 62.945 63.200 0.029 0.000 0.773 242 S HN 0.286 nan 8.310 nan 0.000 0.507 243 N N 1.287 119.996 118.700 0.015 0.000 2.424 243 N HA 0.096 4.871 4.740 0.058 0.000 0.178 243 N C -0.143 175.372 175.510 0.009 0.000 1.060 243 N CA 0.504 53.557 53.050 0.005 0.000 0.901 243 N CB -0.130 38.353 38.487 -0.006 0.000 0.979 243 N HN 0.397 nan 8.380 nan 0.000 0.451 244 T N 0.976 115.540 114.554 0.017 0.000 2.856 244 T HA 0.193 4.578 4.350 0.058 0.000 0.292 244 T C 0.621 175.308 174.700 -0.023 0.000 0.980 244 T CA -0.564 61.547 62.100 0.017 0.000 1.091 244 T CB 1.182 70.100 68.868 0.083 0.000 0.936 244 T HN 0.168 nan 8.240 nan 0.000 0.503 245 S N 2.212 117.894 115.700 -0.029 0.000 2.579 245 S HA 0.311 4.816 4.470 0.058 0.000 0.275 245 S C 1.694 176.205 174.600 -0.149 0.000 1.345 245 S CA -0.348 57.821 58.200 -0.052 0.000 1.031 245 S CB 0.665 63.876 63.200 0.018 0.000 0.892 245 S HN 0.790 nan 8.310 nan 0.000 0.529 246 A N 2.507 125.258 122.820 -0.116 0.000 1.972 246 A HA 0.023 4.378 4.320 0.058 0.000 0.219 246 A C 2.139 179.624 177.584 -0.166 0.000 1.169 246 A CA 1.198 53.146 52.037 -0.149 0.000 0.635 246 A CB -0.893 18.056 19.000 -0.084 0.000 0.810 246 A HN 0.876 nan 8.150 nan 0.000 0.446 247 L N -0.981 120.169 121.223 -0.120 0.000 2.093 247 L HA -0.189 4.186 4.340 0.058 0.000 0.208 247 L C 3.087 179.711 176.870 -0.410 0.000 1.085 247 L CA 0.927 55.721 54.840 -0.077 0.000 0.755 247 L CB -0.448 41.681 42.059 0.116 0.000 0.904 247 L HN 0.469 nan 8.230 nan 0.000 0.435 248 A N 0.180 122.468 122.820 -0.886 0.000 1.877 248 A HA -0.235 4.120 4.320 0.058 0.000 0.216 248 A C 2.280 179.429 177.584 -0.725 0.000 1.186 248 A CA 1.709 52.837 52.037 -1.514 0.000 0.620 248 A CB -0.332 17.991 19.000 -1.129 0.000 0.822 248 A HN 0.312 nan 8.150 nan 0.000 0.443 249 K N -0.427 119.640 120.400 -0.555 0.000 2.097 249 K HA -0.173 4.182 4.320 0.058 0.000 0.206 249 K C 1.872 178.327 176.600 -0.242 0.000 1.049 249 K CA 1.323 57.222 56.287 -0.646 0.000 0.933 249 K CB -0.231 31.659 32.500 -1.017 0.000 0.717 249 K HN 0.606 nan 8.250 nan 0.000 0.442 250 D N 0.552 120.869 120.400 -0.140 0.000 2.117 250 D HA -0.192 4.483 4.640 0.058 0.000 0.197 250 D C 1.809 178.170 176.300 0.101 0.000 0.987 250 D CA 1.003 55.038 54.000 0.057 0.000 0.829 250 D CB -0.005 40.885 40.800 0.149 0.000 0.961 250 D HN 0.117 nan 8.370 nan 0.000 0.460 251 F N 1.347 121.155 119.950 -0.237 0.000 2.095 251 F HA -0.164 4.399 4.527 0.059 0.000 0.298 251 F C 2.350 178.046 175.800 -0.175 0.000 1.104 251 F CA 1.384 59.104 58.000 -0.466 0.000 1.232 251 F CB -0.281 38.389 39.000 -0.550 0.000 0.987 251 F HN -0.087 nan 8.300 nan 0.000 0.475 252 I N -0.012 120.590 120.570 0.054 0.000 2.179 252 I HA -0.287 3.918 4.170 0.058 0.000 0.242 252 I C 2.627 178.761 176.117 0.028 0.000 1.088 252 I CA 1.403 62.743 61.300 0.066 0.000 1.357 252 I CB -0.563 37.616 38.000 0.298 0.000 1.051 252 I HN 0.071 nan 8.210 nan 0.000 0.409 253 R N 0.981 121.589 120.500 0.179 0.000 2.127 253 R HA -0.130 4.245 4.340 0.058 0.000 0.238 253 R C 2.191 178.529 176.300 0.062 0.000 1.134 253 R CA 1.299 57.517 56.100 0.197 0.000 0.975 253 R CB -0.030 30.412 30.300 0.236 0.000 0.865 253 R HN 0.330 nan 8.270 nan 0.000 0.447 254 R N -0.370 120.121 120.500 -0.014 0.000 2.299 254 R HA 0.044 4.419 4.340 0.058 0.000 0.197 254 R C 1.719 177.961 176.300 -0.097 0.000 0.971 254 R CA 0.393 56.474 56.100 -0.032 0.000 1.030 254 R CB 0.231 30.530 30.300 -0.003 0.000 0.932 254 R HN 0.260 nan 8.270 nan 0.000 0.477 255 L N -0.027 121.083 121.223 -0.189 0.000 2.316 255 L HA 0.114 4.489 4.340 0.058 0.000 0.207 255 L C 0.961 177.706 176.870 -0.207 0.000 1.070 255 L CA 0.269 54.991 54.840 -0.197 0.000 0.820 255 L CB 0.180 42.056 42.059 -0.305 0.000 0.992 255 L HN 0.073 nan 8.230 nan 0.000 0.466 256 L N 1.837 122.853 121.223 -0.344 0.000 2.583 256 L HA 0.185 4.560 4.340 0.058 0.000 0.239 256 L C -0.823 176.011 176.870 -0.060 0.000 1.347 256 L CA -0.255 54.194 54.840 -0.653 0.000 1.246 256 L CB -0.156 41.358 42.059 -0.907 0.000 1.496 256 L HN -0.055 nan 8.230 nan 0.000 0.413 257 V N 0.849 120.893 119.914 0.216 0.000 2.448 257 V HA 0.136 4.291 4.120 0.058 0.000 0.295 257 V C 1.043 177.368 176.094 0.385 0.000 1.025 257 V CA -0.712 61.754 62.300 0.277 0.000 0.859 257 V CB 2.242 34.157 31.823 0.154 0.000 0.988 257 V HN 0.451 nan 8.190 nan 0.000 0.431 258 K N 2.427 122.989 120.400 0.270 0.000 2.026 258 K HA -0.123 4.232 4.320 0.058 0.000 0.208 258 K C 0.868 177.487 176.600 0.031 0.000 1.048 258 K CA 1.334 57.684 56.287 0.106 0.000 0.929 258 K CB 0.094 32.622 32.500 0.047 0.000 0.713 258 K HN 0.769 nan 8.250 nan 0.000 0.439 259 D N 0.593 121.024 120.400 0.052 0.000 2.346 259 D HA 0.031 4.706 4.640 0.058 0.000 0.260 259 D C -1.911 174.411 176.300 0.037 0.000 1.252 259 D CA -2.170 51.844 54.000 0.024 0.000 0.895 259 D CB 1.469 42.285 40.800 0.027 0.000 1.097 259 D HN 0.016 nan 8.370 nan 0.000 0.489 260 P HA -0.131 nan 4.420 nan 0.000 0.219 260 P C 0.810 178.132 177.300 0.037 0.000 1.146 260 P CA 1.236 64.354 63.100 0.029 0.000 0.808 260 P CB 0.242 31.941 31.700 -0.000 0.000 0.779 261 K N -0.532 119.883 120.400 0.025 0.000 2.365 261 K HA -0.025 4.330 4.320 0.058 0.000 0.199 261 K C 1.531 178.153 176.600 0.036 0.000 1.045 261 K CA 0.768 57.071 56.287 0.026 0.000 0.962 261 K CB -0.015 32.495 32.500 0.016 0.000 0.759 261 K HN 0.080 nan 8.250 nan 0.000 0.469 262 K N 0.620 121.046 120.400 0.044 0.000 2.353 262 K HA 0.076 4.431 4.320 0.058 0.000 0.195 262 K C 0.556 177.191 176.600 0.058 0.000 1.031 262 K CA -0.015 56.301 56.287 0.049 0.000 1.079 262 K CB 0.438 32.968 32.500 0.050 0.000 0.857 262 K HN 0.056 nan 8.250 nan 0.000 0.535 263 R N 0.964 121.505 120.500 0.068 0.000 2.539 263 R HA 0.201 4.576 4.340 0.058 0.000 0.275 263 R C 0.205 176.536 176.300 0.052 0.000 1.077 263 R CA -0.138 56.004 56.100 0.071 0.000 1.097 263 R CB 0.534 30.897 30.300 0.106 0.000 1.018 263 R HN -0.043 nan 8.270 nan 0.000 0.483 264 M N 2.662 122.276 119.600 0.024 0.000 2.249 264 M HA -0.011 4.504 4.480 0.058 0.000 0.340 264 M C 0.719 177.050 176.300 0.051 0.000 1.166 264 M CA 0.590 55.905 55.300 0.025 0.000 1.115 264 M CB 0.742 33.320 32.600 -0.036 0.000 1.606 264 M HN 0.746 nan 8.290 nan 0.000 0.448 265 T N -0.656 113.945 114.554 0.078 0.000 2.824 265 T HA 0.229 4.613 4.350 0.058 0.000 0.277 265 T C 0.989 175.772 174.700 0.139 0.000 0.975 265 T CA -0.905 61.264 62.100 0.116 0.000 0.966 265 T CB 1.012 69.951 68.868 0.117 0.000 1.054 265 T HN 0.587 nan 8.240 nan 0.000 0.533 266 I N 0.946 121.639 120.570 0.204 0.000 2.208 266 I HA -0.148 4.057 4.170 0.058 0.000 0.245 266 I C 2.708 178.936 176.117 0.185 0.000 1.097 266 I CA 1.625 63.046 61.300 0.202 0.000 1.363 266 I CB -0.699 37.445 38.000 0.241 0.000 1.051 266 I HN 0.746 nan 8.210 nan 0.000 0.413 267 Q N -0.186 119.737 119.800 0.205 0.000 2.084 267 Q HA -0.219 4.156 4.340 0.058 0.000 0.202 267 Q C 1.853 177.915 176.000 0.103 0.000 0.978 267 Q CA 1.719 57.606 55.803 0.140 0.000 0.844 267 Q CB -0.251 28.590 28.738 0.172 0.000 0.898 267 Q HN 0.526 nan 8.270 nan 0.000 0.426 268 D N 0.099 120.570 120.400 0.117 0.000 2.123 268 D HA -0.111 4.563 4.640 0.058 0.000 0.196 268 D C 1.972 178.374 176.300 0.171 0.000 0.992 268 D CA 1.172 55.246 54.000 0.123 0.000 0.833 268 D CB -0.133 40.730 40.800 0.105 0.000 0.954 268 D HN 0.067 nan 8.370 nan 0.000 0.455 269 S N 0.256 116.054 115.700 0.164 0.000 2.382 269 S HA -0.049 4.456 4.470 0.058 0.000 0.228 269 S C 2.156 176.953 174.600 0.329 0.000 1.027 269 S CA 0.430 58.791 58.200 0.269 0.000 0.991 269 S CB -0.100 63.228 63.200 0.213 0.000 0.823 269 S HN 0.248 nan 8.310 nan 0.000 0.469 270 L N 1.021 122.342 121.223 0.163 0.000 2.291 270 L HA -0.014 4.361 4.340 0.058 0.000 0.214 270 L C 2.278 179.198 176.870 0.082 0.000 1.120 270 L CA 0.710 55.593 54.840 0.071 0.000 0.799 270 L CB -0.230 41.779 42.059 -0.083 0.000 0.925 270 L HN 0.221 nan 8.230 nan 0.000 0.446 271 Q N -1.542 118.328 119.800 0.117 0.000 2.408 271 Q HA 0.036 4.411 4.340 0.058 0.000 0.205 271 Q C 0.648 176.743 176.000 0.158 0.000 0.919 271 Q CA 0.206 56.070 55.803 0.103 0.000 0.932 271 Q CB -0.160 28.623 28.738 0.075 0.000 1.058 271 Q HN 0.418 nan 8.270 nan 0.000 0.517 272 H N 2.566 121.737 119.070 0.168 0.000 3.001 272 H HA -0.018 4.573 4.556 0.058 0.000 0.334 272 H C -1.632 173.816 175.328 0.200 0.000 1.034 272 H CA -1.068 55.117 56.048 0.228 0.000 1.420 272 H CB 1.288 31.304 29.762 0.424 0.000 1.405 272 H HN -0.150 nan 8.280 nan 0.000 0.593 273 P HA -0.162 nan 4.420 nan 0.000 0.218 273 P C 1.280 178.728 177.300 0.246 0.000 1.146 273 P CA 1.084 64.203 63.100 0.031 0.000 0.813 273 P CB -0.143 31.510 31.700 -0.078 0.000 0.778 274 W N -0.207 121.284 121.300 0.319 0.000 2.425 274 W HA -0.065 4.630 4.660 0.057 0.000 0.277 274 W C 1.606 178.139 176.519 0.023 0.000 1.231 274 W CA 1.128 58.575 57.345 0.170 0.000 1.248 274 W CB -0.290 29.254 29.460 0.140 0.000 1.117 274 W HN -0.171 nan 8.180 nan 0.000 0.568 275 I N -0.232 120.404 120.570 0.111 0.000 3.039 275 I HA 0.006 4.210 4.170 0.058 0.000 0.270 275 I C 0.968 177.049 176.117 -0.059 0.000 1.150 275 I CA 0.318 61.547 61.300 -0.118 0.000 1.448 275 I CB -1.388 36.592 38.000 -0.032 0.000 1.197 275 I HN -0.303 nan 8.210 nan 0.000 0.450 276 K N 4.047 124.466 120.400 0.032 0.000 2.472 276 K HA 0.069 4.424 4.320 0.058 0.000 0.280 276 K C -1.938 174.649 176.600 -0.021 0.000 1.028 276 K CA -0.925 55.367 56.287 0.008 0.000 1.045 276 K CB 0.457 32.976 32.500 0.031 0.000 0.902 276 K HN 0.036 nan 8.250 nan 0.000 0.478 293 F N 0.000 119.845 119.950 -0.174 0.000 2.286 293 F HA 0.000 4.559 4.527 0.053 0.000 0.279 293 F CA 0.000 57.940 58.000 -0.099 0.000 1.383 293 F CB 0.000 38.948 39.000 -0.086 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574