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 1wvw_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL 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 HPWIK 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 0.000 174.281 174.700 -0.698 0.000 1.109 2 T CA 0.000 61.845 62.100 -0.425 0.000 1.349 2 T CB 0.000 68.626 68.868 -0.403 0.000 0.612 3 V N 3.163 122.773 119.914 -0.506 0.000 2.461 3 V HA 0.621 4.742 4.120 0.002 0.000 0.275 3 V C -0.328 175.490 176.094 -0.460 0.000 1.047 3 V CA -0.362 61.674 62.300 -0.440 0.000 0.955 3 V CB -0.011 31.684 31.823 -0.212 0.000 0.988 3 V HN 0.760 nan 8.190 nan 0.000 0.471 4 F N 2.506 122.406 119.950 -0.083 0.000 2.525 4 F HA 0.592 5.120 4.527 0.002 0.000 0.346 4 F C 0.990 176.698 175.800 -0.153 0.000 1.072 4 F CA -1.498 56.425 58.000 -0.128 0.000 1.033 4 F CB 0.622 39.556 39.000 -0.109 0.000 1.324 4 F HN 0.283 nan 8.300 nan 0.000 0.491 5 R N 0.777 121.249 120.500 -0.046 0.000 2.458 5 R HA 0.017 4.358 4.340 0.002 0.000 0.303 5 R C 0.320 176.621 176.300 0.002 0.000 1.013 5 R CA 0.019 56.004 56.100 -0.192 0.000 1.026 5 R CB 0.244 30.128 30.300 -0.693 0.000 0.948 5 R HN 0.560 nan 8.270 nan 0.000 0.417 6 Q N 1.538 121.366 119.800 0.047 0.000 2.424 6 Q HA -0.043 4.298 4.340 0.002 0.000 0.204 6 Q C -0.070 176.029 176.000 0.166 0.000 0.933 6 Q CA 0.666 56.532 55.803 0.105 0.000 0.929 6 Q CB 0.365 29.143 28.738 0.066 0.000 1.037 6 Q HN 0.539 nan 8.270 nan 0.000 0.511 7 E N 0.304 120.634 120.200 0.217 0.000 2.390 7 E HA 0.003 4.354 4.350 0.002 0.000 0.261 7 E C -0.269 176.542 176.600 0.351 0.000 1.076 7 E CA -0.369 56.209 56.400 0.297 0.000 0.905 7 E CB 0.359 30.298 29.700 0.398 0.000 0.984 7 E HN -0.029 nan 8.360 nan 0.000 0.427 8 N N 1.654 120.508 118.700 0.258 0.000 2.440 8 N HA -0.052 4.690 4.740 0.002 0.000 0.265 8 N C 0.948 176.566 175.510 0.180 0.000 1.239 8 N CA 0.013 53.174 53.050 0.186 0.000 0.909 8 N CB 1.086 39.649 38.487 0.126 0.000 1.066 8 N HN 0.331 nan 8.380 nan 0.000 0.474 9 V N 2.942 122.873 119.914 0.030 0.000 2.568 9 V HA -0.214 3.907 4.120 0.002 0.000 0.253 9 V C 1.345 177.506 176.094 0.111 0.000 1.072 9 V CA 1.529 63.745 62.300 -0.139 0.000 1.084 9 V CB -0.354 31.296 31.823 -0.290 0.000 0.676 9 V HN 0.620 nan 8.190 nan 0.000 0.469 10 D N -0.060 120.404 120.400 0.107 0.000 2.350 10 D HA -0.100 4.541 4.640 0.002 0.000 0.216 10 D C 1.632 177.966 176.300 0.056 0.000 0.968 10 D CA 0.748 54.808 54.000 0.100 0.000 0.894 10 D CB -0.143 40.699 40.800 0.070 0.000 0.909 10 D HN 0.461 nan 8.370 nan 0.000 0.520 11 D N -0.830 119.594 120.400 0.041 0.000 2.277 11 D HA -0.070 4.571 4.640 0.002 0.000 0.208 11 D C 1.083 177.153 176.300 -0.383 0.000 0.962 11 D CA 0.680 54.573 54.000 -0.178 0.000 0.865 11 D CB 0.061 40.709 40.800 -0.254 0.000 0.939 11 D HN 0.384 nan 8.370 nan 0.000 0.510 12 Y N -1.898 118.419 120.300 0.027 0.000 2.426 12 Y HA 0.215 4.766 4.550 0.002 0.000 0.249 12 Y C -0.168 175.525 175.900 -0.345 0.000 1.103 12 Y CA -0.290 57.738 58.100 -0.121 0.000 1.256 12 Y CB 0.585 38.989 38.460 -0.093 0.000 1.208 12 Y HN -0.199 nan 8.280 nan 0.000 0.519 13 Y N -0.312 120.052 120.300 0.106 0.000 2.581 13 Y HA 0.426 4.977 4.550 0.002 0.000 0.345 13 Y C -0.703 175.230 175.900 0.056 0.000 1.036 13 Y CA -2.058 56.091 58.100 0.082 0.000 1.042 13 Y CB 1.237 39.732 38.460 0.059 0.000 1.289 13 Y HN -0.209 nan 8.280 nan 0.000 0.471 14 D N 1.408 121.939 120.400 0.220 0.000 2.329 14 D HA 0.237 4.879 4.640 0.002 0.000 0.232 14 D C -0.570 175.819 176.300 0.149 0.000 1.088 14 D CA -0.182 53.901 54.000 0.138 0.000 0.835 14 D CB 1.608 42.462 40.800 0.090 0.000 1.078 14 D HN 0.470 nan 8.370 nan 0.000 0.495 15 T N 1.029 115.658 114.554 0.125 0.000 2.926 15 T HA 0.504 4.856 4.350 0.002 0.000 0.307 15 T C 0.722 175.471 174.700 0.083 0.000 1.059 15 T CA -0.342 61.828 62.100 0.115 0.000 1.122 15 T CB 1.441 70.363 68.868 0.089 0.000 0.972 15 T HN 0.489 nan 8.240 nan 0.000 0.545 16 G N 0.432 109.280 108.800 0.080 0.000 3.107 16 G HA2 0.492 4.453 3.960 0.002 0.000 0.233 16 G HA3 0.492 4.453 3.960 0.002 0.000 0.233 16 G C -0.653 174.274 174.900 0.046 0.000 1.168 16 G CA -0.688 44.446 45.100 0.057 0.000 0.801 16 G HN 0.754 nan 8.290 nan 0.000 0.605 17 E N 0.198 120.422 120.200 0.040 0.000 2.459 17 E HA 0.022 4.374 4.350 0.002 0.000 0.264 17 E C -0.384 176.240 176.600 0.040 0.000 1.055 17 E CA 0.147 56.566 56.400 0.032 0.000 0.957 17 E CB 0.519 30.236 29.700 0.030 0.000 0.952 17 E HN 0.372 nan 8.360 nan 0.000 0.448 18 E N 4.350 124.568 120.200 0.030 0.000 2.044 18 E HA 0.078 4.429 4.350 0.002 0.000 0.282 18 E C 0.737 177.360 176.600 0.039 0.000 1.031 18 E CA -0.310 56.111 56.400 0.036 0.000 0.824 18 E CB 0.504 30.215 29.700 0.019 0.000 1.076 18 E HN 0.607 nan 8.360 nan 0.000 0.395 19 L N 3.238 124.491 121.223 0.050 0.000 1.988 19 L HA 0.084 4.426 4.340 0.002 0.000 0.207 19 L C 1.382 178.277 176.870 0.042 0.000 1.071 19 L CA 1.307 56.175 54.840 0.046 0.000 0.744 19 L CB -0.390 41.700 42.059 0.052 0.000 0.893 19 L HN 0.563 nan 8.230 nan 0.000 0.433 20 G N -2.008 106.821 108.800 0.048 0.000 3.086 20 G HA2 0.541 4.502 3.960 0.002 0.000 0.282 20 G HA3 0.541 4.502 3.960 0.002 0.000 0.282 20 G C -1.455 173.470 174.900 0.043 0.000 1.343 20 G CA -0.183 44.943 45.100 0.042 0.000 0.895 20 G HN -0.031 nan 8.290 nan 0.000 0.557 21 S N -1.667 114.055 115.700 0.037 0.000 2.582 21 S HA 0.598 5.069 4.470 0.002 0.000 0.296 21 S C -0.027 174.586 174.600 0.021 0.000 1.118 21 S CA 0.217 58.436 58.200 0.032 0.000 0.947 21 S CB 0.621 63.832 63.200 0.019 0.000 1.131 21 S HN 1.471 nan 8.310 nan 0.000 0.453 22 G N 1.815 110.629 108.800 0.024 0.000 2.795 22 G HA2 0.425 4.386 3.960 0.002 0.000 0.267 22 G HA3 0.425 4.386 3.960 0.002 0.000 0.267 22 G C 0.348 175.221 174.900 -0.045 0.000 1.362 22 G CA -0.175 44.926 45.100 0.001 0.000 1.048 22 G HN 0.713 nan 8.290 nan 0.000 0.547 23 Q N -1.586 118.141 119.800 -0.122 0.000 2.033 23 Q HA 0.070 4.411 4.340 0.002 0.000 0.196 23 Q C 0.771 176.569 176.000 -0.337 0.000 0.970 23 Q CA 1.214 56.827 55.803 -0.316 0.000 0.828 23 Q CB -0.061 28.356 28.738 -0.535 0.000 0.895 23 Q HN 0.370 nan 8.270 nan 0.000 0.440 24 F N -0.116 119.856 119.950 0.037 0.000 2.772 24 F HA 0.552 5.080 4.527 0.002 0.000 0.302 24 F C -0.241 175.589 175.800 0.050 0.000 1.136 24 F CA -0.303 57.721 58.000 0.040 0.000 1.322 24 F CB 1.115 40.136 39.000 0.037 0.000 0.967 24 F HN 0.033 nan 8.300 nan 0.000 0.513 25 A N -0.157 122.771 122.820 0.180 0.000 2.594 25 A HA 0.712 5.033 4.320 0.002 0.000 0.296 25 A C -1.929 175.729 177.584 0.124 0.000 1.061 25 A CA -0.728 51.403 52.037 0.158 0.000 0.689 25 A CB 1.478 20.562 19.000 0.139 0.000 1.280 25 A HN -0.049 nan 8.150 nan 0.000 0.406 26 V N 2.610 122.620 119.914 0.160 0.000 2.638 26 V HA 0.763 4.884 4.120 0.002 0.000 0.306 26 V C -0.781 175.447 176.094 0.223 0.000 1.052 26 V CA -0.303 62.078 62.300 0.135 0.000 0.885 26 V CB 1.918 33.781 31.823 0.066 0.000 0.999 26 V HN 1.729 nan 8.190 nan 0.000 0.424 27 V N 4.177 124.187 119.914 0.160 0.000 2.435 27 V HA 0.730 4.851 4.120 0.002 0.000 0.290 27 V C -0.408 175.782 176.094 0.159 0.000 1.030 27 V CA -0.666 61.735 62.300 0.169 0.000 0.881 27 V CB 1.285 33.169 31.823 0.101 0.000 0.983 27 V HN 0.914 nan 8.190 nan 0.000 0.445 28 K N 2.689 123.214 120.400 0.208 0.000 2.340 28 K HA 0.571 4.893 4.320 0.002 0.000 0.244 28 K C -1.017 175.659 176.600 0.126 0.000 0.973 28 K CA -1.003 55.383 56.287 0.165 0.000 0.828 28 K CB 2.841 35.471 32.500 0.217 0.000 1.226 28 K HN 0.767 nan 8.250 nan 0.000 0.437 29 K N 1.644 122.103 120.400 0.097 0.000 2.227 29 K HA 0.281 4.603 4.320 0.002 0.000 0.280 29 K C -0.731 175.931 176.600 0.103 0.000 1.041 29 K CA -0.472 55.866 56.287 0.084 0.000 0.905 29 K CB 0.400 32.936 32.500 0.061 0.000 1.068 29 K HN 0.754 nan 8.250 nan 0.000 0.470 30 C N 1.828 121.203 119.300 0.124 0.000 3.044 30 C HA 0.766 5.228 4.460 0.002 0.000 0.315 30 C C -1.048 174.082 174.990 0.234 0.000 1.320 30 C CA -1.265 57.860 59.018 0.177 0.000 1.582 30 C CB 1.433 29.272 27.740 0.164 0.000 2.039 30 C HN 1.035 nan 8.230 nan 0.000 0.466 31 R N 0.896 121.562 120.500 0.276 0.000 2.532 31 R HA 0.457 4.798 4.340 0.002 0.000 0.297 31 R C -0.768 175.676 176.300 0.241 0.000 0.984 31 R CA -0.050 56.187 56.100 0.229 0.000 0.884 31 R CB 1.397 31.762 30.300 0.109 0.000 1.182 31 R HN 0.982 nan 8.270 nan 0.000 0.442 32 E N 3.442 123.771 120.200 0.214 0.000 2.324 32 E HA 0.009 4.360 4.350 0.002 0.000 0.271 32 E C 0.123 176.681 176.600 -0.070 0.000 1.028 32 E CA 0.047 56.372 56.400 -0.124 0.000 0.890 32 E CB 0.971 30.664 29.700 -0.011 0.000 1.004 32 E HN 0.549 nan 8.360 nan 0.000 0.431 33 K N 1.830 122.157 120.400 -0.121 0.000 2.097 33 K HA -0.141 4.181 4.320 0.002 0.000 0.206 33 K C 2.085 178.668 176.600 -0.030 0.000 1.049 33 K CA 1.544 57.799 56.287 -0.054 0.000 0.933 33 K CB -0.019 32.441 32.500 -0.067 0.000 0.717 33 K HN 0.548 nan 8.250 nan 0.000 0.442 34 S N 0.338 116.024 115.700 -0.024 0.000 2.402 34 S HA -0.127 4.344 4.470 0.002 0.000 0.229 34 S C 2.008 176.620 174.600 0.021 0.000 1.021 34 S CA 1.614 59.821 58.200 0.012 0.000 0.974 34 S CB -0.421 62.805 63.200 0.044 0.000 0.800 34 S HN 0.428 nan 8.310 nan 0.000 0.484 35 T N -4.349 110.222 114.554 0.027 0.000 2.959 35 T HA 0.552 4.903 4.350 0.002 0.000 0.254 35 T C 1.592 176.304 174.700 0.020 0.000 1.003 35 T CA 0.670 62.791 62.100 0.035 0.000 0.950 35 T CB 0.086 68.994 68.868 0.066 0.000 1.090 35 T HN 1.210 nan 8.240 nan 0.000 0.503 36 G N 1.711 110.522 108.800 0.017 0.000 2.159 36 G HA2 -0.200 3.762 3.960 0.002 0.000 0.256 36 G HA3 -0.200 3.762 3.960 0.002 0.000 0.256 36 G C -0.072 174.824 174.900 -0.007 0.000 0.977 36 G CA 0.240 45.345 45.100 0.007 0.000 0.652 36 G HN 0.651 nan 8.290 nan 0.000 0.531 37 L N 0.477 121.697 121.223 -0.005 0.000 2.350 37 L HA 0.426 4.768 4.340 0.002 0.000 0.275 37 L C 0.962 177.733 176.870 -0.165 0.000 1.099 37 L CA -0.581 54.190 54.840 -0.115 0.000 0.808 37 L CB 0.932 42.891 42.059 -0.166 0.000 1.149 37 L HN 0.183 nan 8.230 nan 0.000 0.442 38 Q N 1.877 121.507 119.800 -0.283 0.000 2.261 38 Q HA 0.421 4.762 4.340 0.002 0.000 0.252 38 Q C -1.439 174.268 176.000 -0.489 0.000 0.915 38 Q CA -0.095 55.576 55.803 -0.219 0.000 0.915 38 Q CB 1.525 30.185 28.738 -0.130 0.000 1.204 38 Q HN 0.402 nan 8.270 nan 0.000 0.421 39 Y N -0.633 119.694 120.300 0.046 0.000 2.876 39 Y HA 0.674 5.226 4.550 0.002 0.000 0.317 39 Y C -0.676 175.227 175.900 0.005 0.000 1.369 39 Y CA -1.219 56.890 58.100 0.015 0.000 1.101 39 Y CB 1.636 40.114 38.460 0.031 0.000 1.346 39 Y HN 0.596 nan 8.280 nan 0.000 0.505 40 A N 0.496 123.425 122.820 0.182 0.000 2.330 40 A HA 0.819 5.140 4.320 0.002 0.000 0.313 40 A C -1.327 176.254 177.584 -0.005 0.000 1.124 40 A CA -0.523 51.562 52.037 0.079 0.000 0.774 40 A CB 0.491 19.532 19.000 0.070 0.000 1.198 40 A HN 0.783 nan 8.150 nan 0.000 0.465 41 A N 2.579 125.376 122.820 -0.039 0.000 2.249 41 A HA 0.605 4.927 4.320 0.002 0.000 0.314 41 A C -0.014 177.464 177.584 -0.176 0.000 1.290 41 A CA -0.478 51.425 52.037 -0.224 0.000 0.893 41 A CB 0.250 19.100 19.000 -0.250 0.000 1.165 41 A HN 0.733 nan 8.150 nan 0.000 0.530 42 K N 3.384 123.625 120.400 -0.266 0.000 2.316 42 K HA 0.479 4.800 4.320 0.002 0.000 0.267 42 K C -1.670 174.800 176.600 -0.217 0.000 1.025 42 K CA -0.326 55.895 56.287 -0.110 0.000 0.896 42 K CB 0.316 32.784 32.500 -0.053 0.000 1.124 42 K HN 0.519 nan 8.250 nan 0.000 0.451 43 F N 5.842 125.787 119.950 -0.010 0.000 2.375 43 F HA 0.343 4.872 4.527 0.002 0.000 0.362 43 F C 0.274 176.087 175.800 0.022 0.000 1.129 43 F CA -0.603 57.396 58.000 -0.002 0.000 1.154 43 F CB 0.534 39.535 39.000 0.002 0.000 1.205 43 F HN 0.250 nan 8.300 nan 0.000 0.513 44 I N 3.961 124.609 120.570 0.130 0.000 2.321 44 I HA 0.201 4.372 4.170 0.002 0.000 0.291 44 I C 0.216 176.402 176.117 0.115 0.000 0.998 44 I CA -0.789 60.580 61.300 0.114 0.000 1.227 44 I CB 1.244 39.276 38.000 0.054 0.000 1.368 44 I HN 0.477 nan 8.210 nan 0.000 0.466 45 K N 7.068 127.545 120.400 0.129 0.000 2.368 45 K HA 0.213 4.535 4.320 0.002 0.000 0.282 45 K C -0.288 176.324 176.600 0.020 0.000 1.035 45 K CA -0.394 55.947 56.287 0.090 0.000 0.973 45 K CB 0.668 33.234 32.500 0.110 0.000 0.957 45 K HN 0.457 nan 8.250 nan 0.000 0.474 46 K N 2.965 123.376 120.400 0.018 0.000 2.202 46 K HA 0.039 4.360 4.320 0.002 0.000 0.264 46 K C 1.000 177.565 176.600 -0.058 0.000 1.010 46 K CA -0.253 56.027 56.287 -0.011 0.000 0.940 46 K CB 1.031 33.542 32.500 0.019 0.000 0.983 46 K HN 0.548 nan 8.250 nan 0.000 0.475 47 R N 2.102 122.551 120.500 -0.085 0.000 2.055 47 R HA -0.115 4.227 4.340 0.002 0.000 0.226 47 R C 0.711 176.976 176.300 -0.058 0.000 1.135 47 R CA 1.684 57.718 56.100 -0.111 0.000 0.959 47 R CB -0.016 30.212 30.300 -0.119 0.000 0.854 47 R HN 0.850 nan 8.270 nan 0.000 0.431 48 R N -0.707 119.772 120.500 -0.035 0.000 3.973 48 R HA -0.157 4.184 4.340 0.002 0.000 0.322 48 R C -1.242 175.047 176.300 -0.018 0.000 1.238 48 R CA 1.668 57.757 56.100 -0.017 0.000 0.937 48 R CB -2.879 27.418 30.300 -0.005 0.000 1.340 48 R HN 0.254 nan 8.270 nan 0.000 0.552 49 T N -0.396 114.142 114.554 -0.027 0.000 3.348 49 T HA 0.269 4.621 4.350 0.002 0.000 0.328 49 T C 0.314 174.998 174.700 -0.026 0.000 0.913 49 T CA -0.774 61.313 62.100 -0.021 0.000 1.043 49 T CB 1.660 70.517 68.868 -0.018 0.000 1.021 49 T HN 0.122 nan 8.240 nan 0.000 0.461 50 K N 1.497 121.885 120.400 -0.020 0.000 2.077 50 K HA -0.198 4.124 4.320 0.002 0.000 0.213 50 K C 2.403 178.993 176.600 -0.017 0.000 1.051 50 K CA 2.154 58.430 56.287 -0.018 0.000 0.929 50 K CB -0.156 32.337 32.500 -0.011 0.000 0.715 50 K HN 0.665 nan 8.250 nan 0.000 0.451 51 S N 0.266 115.959 115.700 -0.013 0.000 2.481 51 S HA -0.048 4.424 4.470 0.002 0.000 0.231 51 S C 1.082 175.676 174.600 -0.011 0.000 0.996 51 S CA 0.169 58.364 58.200 -0.009 0.000 0.942 51 S CB 0.022 63.219 63.200 -0.005 0.000 0.768 51 S HN 0.139 nan 8.310 nan 0.000 0.520 52 S N 1.161 116.849 115.700 -0.020 0.000 2.549 52 S HA 0.282 4.753 4.470 0.002 0.000 0.279 52 S C 0.784 175.360 174.600 -0.040 0.000 1.321 52 S CA -0.648 57.537 58.200 -0.025 0.000 1.054 52 S CB 0.420 63.598 63.200 -0.036 0.000 0.899 52 S HN 0.494 nan 8.310 nan 0.000 0.497 53 R N 2.562 123.053 120.500 -0.015 0.000 2.359 53 R HA 0.198 4.539 4.340 0.002 0.000 0.231 53 R C 0.132 176.421 176.300 -0.018 0.000 0.913 53 R CA 0.056 56.157 56.100 0.002 0.000 1.075 53 R CB 0.338 30.674 30.300 0.060 0.000 1.087 53 R HN 0.502 nan 8.270 nan 0.000 0.515 54 R N 0.066 120.506 120.500 -0.101 0.000 2.540 54 R HA 0.493 4.834 4.340 0.002 0.000 0.287 54 R C 0.198 176.138 176.300 -0.601 0.000 0.980 54 R CA 0.101 56.081 56.100 -0.201 0.000 0.966 54 R CB 1.633 31.954 30.300 0.034 0.000 1.106 54 R HN 0.159 nan 8.270 nan 0.000 0.480 55 G N 0.243 108.302 108.800 -1.234 0.000 2.795 55 G HA2 -0.201 3.760 3.960 0.002 0.000 0.664 55 G HA3 -0.201 3.760 3.960 0.002 0.000 0.664 55 G C -1.006 173.415 174.900 -0.798 0.000 1.381 55 G CA -0.802 43.823 45.100 -0.791 0.000 0.853 55 G HN 0.436 nan 8.290 nan 0.000 0.545 56 V N 0.799 120.506 119.914 -0.344 0.000 2.513 56 V HA 0.685 4.806 4.120 0.002 0.000 0.299 56 V C 1.096 177.128 176.094 -0.102 0.000 1.035 56 V CA 0.051 62.245 62.300 -0.178 0.000 0.889 56 V CB 1.544 33.342 31.823 -0.041 0.000 0.988 56 V HN 1.722 nan 8.190 nan 0.000 0.440 57 S N 3.685 119.343 115.700 -0.070 0.000 2.572 57 S HA 0.178 4.649 4.470 0.002 0.000 0.279 57 S C 0.731 175.325 174.600 -0.011 0.000 1.341 57 S CA -0.314 57.863 58.200 -0.038 0.000 1.043 57 S CB 0.434 63.621 63.200 -0.021 0.000 0.887 57 S HN 0.692 nan 8.310 nan 0.000 0.516 58 R N 0.292 120.791 120.500 -0.001 0.000 2.343 58 R HA 0.053 4.394 4.340 0.002 0.000 0.202 58 R C 1.724 178.035 176.300 0.017 0.000 1.023 58 R CA 0.807 56.919 56.100 0.020 0.000 1.084 58 R CB -0.218 30.092 30.300 0.017 0.000 0.956 58 R HN 0.920 nan 8.270 nan 0.000 0.478 59 E N -0.850 119.354 120.200 0.007 0.000 2.244 59 E HA -0.064 4.287 4.350 0.002 0.000 0.196 59 E C 0.536 177.132 176.600 -0.007 0.000 0.939 59 E CA 0.441 56.842 56.400 0.002 0.000 0.884 59 E CB 0.364 30.069 29.700 0.007 0.000 0.850 59 E HN 0.270 nan 8.360 nan 0.000 0.481 60 D N 0.558 120.956 120.400 -0.004 0.000 2.194 60 D HA -0.038 4.603 4.640 0.002 0.000 0.204 60 D C 1.856 178.149 176.300 -0.012 0.000 0.964 60 D CA 0.677 54.667 54.000 -0.017 0.000 0.846 60 D CB 0.156 40.956 40.800 0.001 0.000 0.962 60 D HN 0.266 nan 8.370 nan 0.000 0.490 61 I N 0.317 120.895 120.570 0.014 0.000 2.235 61 I HA -0.167 4.004 4.170 0.002 0.000 0.241 61 I C 2.248 178.397 176.117 0.053 0.000 1.085 61 I CA 0.724 62.041 61.300 0.030 0.000 1.378 61 I CB -0.048 37.986 38.000 0.057 0.000 1.076 61 I HN -0.144 nan 8.210 nan 0.000 0.415 62 E N 1.135 121.384 120.200 0.081 0.000 2.097 62 E HA -0.274 4.077 4.350 0.002 0.000 0.196 62 E C 2.194 178.815 176.600 0.036 0.000 1.000 62 E CA 1.504 57.965 56.400 0.101 0.000 0.804 62 E CB -0.140 29.588 29.700 0.046 0.000 0.740 62 E HN 0.195 nan 8.360 nan 0.000 0.454 63 R N 0.137 120.625 120.500 -0.019 0.000 2.066 63 R HA -0.136 4.205 4.340 0.002 0.000 0.232 63 R C 2.371 178.632 176.300 -0.065 0.000 1.131 63 R CA 1.740 57.795 56.100 -0.075 0.000 0.955 63 R CB -0.245 29.958 30.300 -0.162 0.000 0.851 63 R HN 0.250 nan 8.270 nan 0.000 0.432 64 E N 0.153 120.325 120.200 -0.046 0.000 2.077 64 E HA -0.172 4.179 4.350 0.002 0.000 0.193 64 E C 1.842 178.428 176.600 -0.023 0.000 0.989 64 E CA 1.877 58.269 56.400 -0.014 0.000 0.800 64 E CB 0.000 29.704 29.700 0.007 0.000 0.746 64 E HN 0.346 nan 8.360 nan 0.000 0.452 65 V N -1.075 118.821 119.914 -0.029 0.000 2.427 65 V HA -0.157 3.965 4.120 0.002 0.000 0.248 65 V C 2.396 178.473 176.094 -0.029 0.000 1.051 65 V CA 1.888 64.157 62.300 -0.053 0.000 1.048 65 V CB -0.747 31.034 31.823 -0.070 0.000 0.666 65 V HN 0.206 nan 8.190 nan 0.000 0.456 66 S N 0.279 115.976 115.700 -0.006 0.000 2.356 66 S HA -0.109 4.362 4.470 0.002 0.000 0.223 66 S C 1.946 176.524 174.600 -0.036 0.000 1.032 66 S CA 1.906 60.099 58.200 -0.011 0.000 1.005 66 S CB -0.390 62.802 63.200 -0.013 0.000 0.867 66 S HN 0.549 nan 8.310 nan 0.000 0.449 67 I N 1.741 122.284 120.570 -0.046 0.000 2.113 67 I HA -0.145 4.027 4.170 0.002 0.000 0.238 67 I C 2.374 178.421 176.117 -0.118 0.000 1.070 67 I CA 1.228 62.496 61.300 -0.053 0.000 1.332 67 I CB -1.662 36.337 38.000 -0.001 0.000 1.044 67 I HN 0.335 nan 8.210 nan 0.000 0.402 68 L N 0.611 121.735 121.223 -0.165 0.000 1.997 68 L HA -0.275 4.067 4.340 0.002 0.000 0.216 68 L C 2.614 179.401 176.870 -0.139 0.000 1.074 68 L CA 1.755 56.456 54.840 -0.231 0.000 0.763 68 L CB -0.705 41.245 42.059 -0.181 0.000 0.890 68 L HN 0.258 nan 8.230 nan 0.000 0.434 69 K N -0.131 120.216 120.400 -0.089 0.000 2.360 69 K HA -0.226 4.095 4.320 0.002 0.000 0.201 69 K C 1.943 178.521 176.600 -0.035 0.000 1.046 69 K CA 1.307 57.560 56.287 -0.057 0.000 0.940 69 K CB 0.078 32.555 32.500 -0.038 0.000 0.748 69 K HN 0.329 nan 8.250 nan 0.000 0.465 70 E N -0.106 120.073 120.200 -0.036 0.000 2.276 70 E HA -0.006 4.346 4.350 0.002 0.000 0.193 70 E C -0.079 176.549 176.600 0.045 0.000 0.983 70 E CA -0.110 56.288 56.400 -0.003 0.000 0.861 70 E CB 0.405 30.096 29.700 -0.015 0.000 0.817 70 E HN 0.130 nan 8.360 nan 0.000 0.485 71 I N 1.760 122.339 120.570 0.016 0.000 2.588 71 I HA 0.077 4.248 4.170 0.002 0.000 0.283 71 I C 0.008 176.170 176.117 0.074 0.000 1.119 71 I CA 0.471 61.835 61.300 0.108 0.000 1.419 71 I CB 0.972 38.934 38.000 -0.063 0.000 1.394 71 I HN 0.052 nan 8.210 nan 0.000 0.562 72 Q N 5.297 125.150 119.800 0.087 0.000 3.737 72 Q HA 0.298 4.640 4.340 0.002 0.000 0.182 72 Q C -1.377 174.445 176.000 -0.298 0.000 0.855 72 Q CA -0.077 55.694 55.803 -0.054 0.000 0.781 72 Q CB 0.332 29.084 28.738 0.023 0.000 1.464 72 Q HN 0.709 nan 8.270 nan 0.000 0.462 73 H N 1.733 120.531 119.070 -0.452 0.000 2.974 73 H HA 0.349 4.906 4.556 0.002 0.000 0.366 73 H C -2.304 172.883 175.328 -0.235 0.000 1.155 73 H CA -1.839 53.886 56.048 -0.538 0.000 1.186 73 H CB 2.382 31.535 29.762 -1.014 0.000 1.799 73 H HN 0.181 nan 8.280 nan 0.000 0.541 74 P HA -0.093 nan 4.420 nan 0.000 0.218 74 P C 0.556 177.850 177.300 -0.009 0.000 1.146 74 P CA 1.116 64.077 63.100 -0.232 0.000 0.813 74 P CB 0.392 31.901 31.700 -0.318 0.000 0.778 75 N N -0.667 118.181 118.700 0.245 0.000 2.235 75 N HA 0.088 4.829 4.740 0.002 0.000 0.209 75 N C -0.135 175.497 175.510 0.203 0.000 1.122 75 N CA 0.223 53.415 53.050 0.237 0.000 0.845 75 N CB 0.763 39.414 38.487 0.273 0.000 1.004 75 N HN 0.107 nan 8.380 nan 0.000 0.499 76 V N -1.905 118.122 119.914 0.188 0.000 2.789 76 V HA 0.523 4.645 4.120 0.002 0.000 0.311 76 V C 0.289 176.451 176.094 0.114 0.000 1.073 76 V CA -1.298 61.113 62.300 0.184 0.000 0.921 76 V CB 2.212 34.156 31.823 0.202 0.000 1.009 76 V HN -0.068 nan 8.190 nan 0.000 0.426 77 I N 2.998 123.656 120.570 0.146 0.000 2.813 77 I HA 0.326 4.497 4.170 0.002 0.000 0.287 77 I C 0.594 176.715 176.117 0.007 0.000 1.196 77 I CA 0.968 62.322 61.300 0.089 0.000 1.421 77 I CB 1.271 39.353 38.000 0.137 0.000 1.365 77 I HN 1.091 nan 8.210 nan 0.000 0.591 78 T N 7.249 121.815 114.554 0.020 0.000 2.856 78 T HA 0.413 4.764 4.350 0.002 0.000 0.283 78 T C -0.757 173.956 174.700 0.022 0.000 1.008 78 T CA -0.795 61.306 62.100 0.002 0.000 0.997 78 T CB 1.103 69.985 68.868 0.023 0.000 0.992 78 T HN 0.446 nan 8.240 nan 0.000 0.454 79 L N 4.428 125.643 121.223 -0.013 0.000 2.305 79 L HA 0.460 4.801 4.340 0.002 0.000 0.281 79 L C 0.760 177.643 176.870 0.021 0.000 1.085 79 L CA 0.196 55.025 54.840 -0.019 0.000 0.813 79 L CB 1.120 43.133 42.059 -0.077 0.000 1.157 79 L HN 0.935 nan 8.230 nan 0.000 0.436 80 H N 3.024 122.024 119.070 -0.117 0.000 2.422 80 H HA 0.435 4.992 4.556 0.002 0.000 0.303 80 H C -0.318 174.913 175.328 -0.163 0.000 1.033 80 H CA 0.889 56.833 56.048 -0.173 0.000 1.335 80 H CB 0.659 30.181 29.762 -0.400 0.000 1.458 80 H HN 0.722 nan 8.280 nan 0.000 0.556 81 E N -0.651 119.384 120.200 -0.275 0.000 2.407 81 E HA 0.433 4.784 4.350 0.002 0.000 0.279 81 E C -1.677 174.796 176.600 -0.212 0.000 1.012 81 E CA -0.833 55.391 56.400 -0.294 0.000 0.800 81 E CB 3.253 32.810 29.700 -0.239 0.000 1.276 81 E HN -0.072 nan 8.360 nan 0.000 0.452 82 V N 2.064 121.794 119.914 -0.306 0.000 2.577 82 V HA 0.472 4.594 4.120 0.002 0.000 0.303 82 V C -1.375 174.491 176.094 -0.379 0.000 1.042 82 V CA -0.751 61.330 62.300 -0.366 0.000 0.872 82 V CB 0.762 32.198 31.823 -0.644 0.000 0.998 82 V HN 0.554 nan 8.190 nan 0.000 0.423 83 Y N 2.221 122.353 120.300 -0.279 0.000 2.630 83 Y HA 0.799 5.350 4.550 0.002 0.000 0.337 83 Y C 0.260 176.109 175.900 -0.084 0.000 1.051 83 Y CA -1.073 56.953 58.100 -0.123 0.000 1.121 83 Y CB 2.098 40.493 38.460 -0.108 0.000 1.299 83 Y HN 0.798 nan 8.280 nan 0.000 0.498 84 E N -0.019 120.307 120.200 0.210 0.000 2.390 84 E HA 0.481 4.832 4.350 0.002 0.000 0.280 84 E C -1.856 174.841 176.600 0.162 0.000 0.992 84 E CA -1.083 55.421 56.400 0.173 0.000 0.790 84 E CB 2.285 32.130 29.700 0.242 0.000 1.248 84 E HN 0.747 nan 8.360 nan 0.000 0.447 85 N N 0.513 119.294 118.700 0.135 0.000 3.513 85 N HA 0.239 4.980 4.740 0.002 0.000 0.351 85 N C 0.335 175.899 175.510 0.090 0.000 1.624 85 N CA -0.922 52.196 53.050 0.113 0.000 0.712 85 N CB 0.978 39.534 38.487 0.115 0.000 2.106 85 N HN 0.557 nan 8.380 nan 0.000 0.649 86 K N -0.823 119.621 120.400 0.073 0.000 2.288 86 K HA -0.023 4.299 4.320 0.002 0.000 0.201 86 K C 1.260 177.893 176.600 0.054 0.000 1.048 86 K CA 1.887 58.208 56.287 0.056 0.000 0.956 86 K CB -0.204 32.322 32.500 0.044 0.000 0.746 86 K HN 0.666 nan 8.250 nan 0.000 0.461 87 T N -3.100 111.493 114.554 0.066 0.000 2.955 87 T HA 0.160 4.511 4.350 0.002 0.000 0.251 87 T C -0.308 174.439 174.700 0.079 0.000 1.002 87 T CA -0.409 61.727 62.100 0.061 0.000 0.970 87 T CB 0.196 69.097 68.868 0.055 0.000 1.091 87 T HN 0.078 nan 8.240 nan 0.000 0.495 88 D N 0.044 120.508 120.400 0.106 0.000 2.523 88 D HA 0.659 5.300 4.640 0.002 0.000 0.236 88 D C -1.582 174.780 176.300 0.103 0.000 1.094 88 D CA -0.536 53.540 54.000 0.126 0.000 0.942 88 D CB 2.608 43.538 40.800 0.216 0.000 1.447 88 D HN 0.006 nan 8.370 nan 0.000 0.479 89 V N 1.723 121.675 119.914 0.063 0.000 2.378 89 V HA 0.429 4.551 4.120 0.002 0.000 0.288 89 V C -0.832 175.202 176.094 -0.100 0.000 1.016 89 V CA -0.624 61.670 62.300 -0.009 0.000 0.840 89 V CB 1.051 32.861 31.823 -0.021 0.000 0.994 89 V HN 0.375 nan 8.190 nan 0.000 0.431 90 I N 6.343 126.810 120.570 -0.171 0.000 2.339 90 I HA 0.421 4.593 4.170 0.002 0.000 0.290 90 I C -0.185 175.739 176.117 -0.322 0.000 0.994 90 I CA -0.095 60.989 61.300 -0.361 0.000 1.191 90 I CB 1.248 38.943 38.000 -0.509 0.000 1.343 90 I HN 0.318 nan 8.210 nan 0.000 0.458 91 L N 6.323 127.348 121.223 -0.330 0.000 2.280 91 L HA 0.493 4.835 4.340 0.002 0.000 0.287 91 L C -0.521 176.200 176.870 -0.248 0.000 1.023 91 L CA -0.709 53.976 54.840 -0.259 0.000 0.819 91 L CB 1.039 42.981 42.059 -0.194 0.000 1.212 91 L HN 0.384 nan 8.230 nan 0.000 0.420 92 I N 5.428 125.868 120.570 -0.217 0.000 2.322 92 I HA 0.319 4.490 4.170 0.002 0.000 0.292 92 I C 0.146 176.218 176.117 -0.075 0.000 1.060 92 I CA -0.004 61.168 61.300 -0.212 0.000 1.309 92 I CB 0.652 38.495 38.000 -0.261 0.000 1.415 92 I HN 0.479 nan 8.210 nan 0.000 0.492 93 L N 4.643 125.863 121.223 -0.006 0.000 2.313 93 L HA 0.452 4.794 4.340 0.002 0.000 0.268 93 L C 0.734 177.726 176.870 0.204 0.000 1.010 93 L CA -0.910 53.974 54.840 0.073 0.000 0.814 93 L CB 1.458 43.542 42.059 0.042 0.000 1.304 93 L HN 0.531 nan 8.230 nan 0.000 0.441 94 E N 1.344 121.661 120.200 0.195 0.000 2.442 94 E HA 0.004 4.356 4.350 0.002 0.000 0.262 94 E C -0.888 175.776 176.600 0.107 0.000 1.004 94 E CA -0.620 55.895 56.400 0.191 0.000 0.928 94 E CB 0.928 30.694 29.700 0.110 0.000 0.937 94 E HN 0.356 nan 8.360 nan 0.000 0.446 95 L N 5.761 127.005 121.223 0.035 0.000 2.369 95 L HA 0.176 4.518 4.340 0.002 0.000 0.279 95 L C -1.089 175.782 176.870 0.003 0.000 1.108 95 L CA -0.065 54.779 54.840 0.007 0.000 0.852 95 L CB 1.066 43.093 42.059 -0.054 0.000 1.169 95 L HN 0.359 nan 8.230 nan 0.000 0.452 96 V N 6.663 126.590 119.914 0.023 0.000 2.266 96 V HA 0.471 4.592 4.120 0.002 0.000 0.271 96 V C 0.818 176.922 176.094 0.017 0.000 1.032 96 V CA 0.136 62.448 62.300 0.020 0.000 0.806 96 V CB 0.664 32.509 31.823 0.038 0.000 1.052 96 V HN 0.943 nan 8.190 nan 0.000 0.449 97 A N 2.855 125.678 122.820 0.005 0.000 2.500 97 A HA 0.472 4.794 4.320 0.002 0.000 0.267 97 A C 1.864 179.453 177.584 0.007 0.000 1.290 97 A CA 0.547 52.590 52.037 0.009 0.000 0.928 97 A CB 0.132 19.135 19.000 0.005 0.000 1.066 97 A HN 0.784 nan 8.150 nan 0.000 0.516 98 G N -0.548 108.249 108.800 -0.004 0.000 2.650 98 G HA2 0.413 4.374 3.960 0.002 0.000 0.214 98 G HA3 0.413 4.374 3.960 0.002 0.000 0.214 98 G C 1.008 175.912 174.900 0.006 0.000 1.136 98 G CA 0.639 45.727 45.100 -0.018 0.000 0.789 98 G HN 1.611 nan 8.290 nan 0.000 0.536 99 G N -0.292 108.521 108.800 0.021 0.000 2.760 99 G HA2 -0.180 3.781 3.960 0.002 0.000 0.246 99 G HA3 -0.180 3.781 3.960 0.002 0.000 0.246 99 G C -0.466 174.459 174.900 0.041 0.000 1.359 99 G CA -0.461 44.664 45.100 0.041 0.000 0.861 99 G HN 0.420 nan 8.290 nan 0.000 0.541 100 E N -0.147 120.088 120.200 0.059 0.000 2.316 100 E HA 0.296 4.647 4.350 0.002 0.000 0.275 100 E C 1.577 178.245 176.600 0.114 0.000 1.029 100 E CA -0.251 56.187 56.400 0.063 0.000 0.871 100 E CB 1.334 31.067 29.700 0.054 0.000 1.022 100 E HN 0.608 nan 8.360 nan 0.000 0.418 101 L N 4.364 125.651 121.223 0.106 0.000 2.021 101 L HA -0.249 4.092 4.340 0.002 0.000 0.215 101 L C 1.527 178.536 176.870 0.232 0.000 1.074 101 L CA 1.938 56.846 54.840 0.114 0.000 0.760 101 L CB -0.352 41.776 42.059 0.116 0.000 0.889 101 L HN 0.594 nan 8.230 nan 0.000 0.433 102 F N 0.246 120.184 119.950 -0.020 0.000 2.216 102 F HA -0.174 4.355 4.527 0.002 0.000 0.300 102 F C 2.390 178.196 175.800 0.010 0.000 1.085 102 F CA 1.377 59.373 58.000 -0.007 0.000 1.326 102 F CB -0.885 38.120 39.000 0.008 0.000 1.027 102 F HN 0.253 nan 8.300 nan 0.000 0.497 103 D N -0.976 119.552 120.400 0.213 0.000 2.224 103 D HA -0.169 4.473 4.640 0.002 0.000 0.205 103 D C 2.150 178.511 176.300 0.103 0.000 0.965 103 D CA 0.760 54.838 54.000 0.129 0.000 0.852 103 D CB -0.474 40.394 40.800 0.114 0.000 0.947 103 D HN 0.301 nan 8.370 nan 0.000 0.494 104 F N 0.952 120.891 119.950 -0.017 0.000 2.163 104 F HA -0.106 4.423 4.527 0.002 0.000 0.297 104 F C 1.847 177.595 175.800 -0.085 0.000 1.094 104 F CA 0.689 58.659 58.000 -0.050 0.000 1.290 104 F CB 0.007 38.964 39.000 -0.072 0.000 1.017 104 F HN -0.185 nan 8.300 nan 0.000 0.483 105 L N 0.741 121.891 121.223 -0.121 0.000 2.465 105 L HA 0.048 4.389 4.340 0.002 0.000 0.224 105 L C 2.477 179.213 176.870 -0.224 0.000 1.145 105 L CA 1.247 55.933 54.840 -0.257 0.000 0.834 105 L CB -1.444 40.458 42.059 -0.262 0.000 0.944 105 L HN 0.268 nan 8.230 nan 0.000 0.451 106 A N -1.003 121.729 122.820 -0.147 0.000 2.178 106 A HA -0.140 4.182 4.320 0.002 0.000 0.218 106 A C 1.182 178.687 177.584 -0.131 0.000 1.157 106 A CA 0.469 52.448 52.037 -0.097 0.000 0.689 106 A CB -0.559 18.423 19.000 -0.030 0.000 0.787 106 A HN 0.336 nan 8.150 nan 0.000 0.465 107 E N 0.855 120.923 120.200 -0.221 0.000 2.259 107 E HA 0.359 4.710 4.350 0.002 0.000 0.281 107 E C 0.346 176.834 176.600 -0.187 0.000 1.037 107 E CA -0.473 55.795 56.400 -0.219 0.000 0.854 107 E CB 0.449 29.947 29.700 -0.337 0.000 1.051 107 E HN 0.199 nan 8.360 nan 0.000 0.409 108 K N 2.465 122.791 120.400 -0.124 0.000 2.415 108 K HA -0.078 4.243 4.320 0.002 0.000 0.263 108 K C 0.012 176.555 176.600 -0.095 0.000 1.121 108 K CA 0.973 57.203 56.287 -0.095 0.000 0.808 108 K CB 0.067 32.526 32.500 -0.068 0.000 1.032 108 K HN 0.642 nan 8.250 nan 0.000 0.507 109 E N -1.320 118.840 120.200 -0.067 0.000 2.868 109 E HA -0.179 4.173 4.350 0.002 0.000 0.278 109 E C -1.032 175.537 176.600 -0.051 0.000 1.009 109 E CA 0.942 57.311 56.400 -0.052 0.000 0.856 109 E CB -2.765 26.904 29.700 -0.052 0.000 1.428 109 E HN 0.676 nan 8.360 nan 0.000 0.423 110 S N 0.290 115.954 115.700 -0.060 0.000 4.039 110 S HA -0.173 4.299 4.470 0.002 0.000 0.484 110 S C 0.855 175.430 174.600 -0.041 0.000 1.094 110 S CA -0.128 58.036 58.200 -0.060 0.000 0.867 110 S CB 0.369 63.536 63.200 -0.056 0.000 0.695 110 S HN 0.319 nan 8.310 nan 0.000 0.468 111 L N 3.452 124.651 121.223 -0.040 0.000 2.615 111 L HA 0.004 4.345 4.340 0.002 0.000 0.284 111 L C 1.293 178.163 176.870 -0.000 0.000 1.237 111 L CA 1.121 55.959 54.840 -0.003 0.000 0.905 111 L CB -0.691 41.368 42.059 0.000 0.000 1.149 111 L HN 0.899 nan 8.230 nan 0.000 0.499 112 T N 3.623 118.185 114.554 0.014 0.000 2.904 112 T HA 0.031 4.382 4.350 0.002 0.000 0.290 112 T C 1.291 176.006 174.700 0.026 0.000 1.018 112 T CA -0.442 61.664 62.100 0.010 0.000 1.075 112 T CB 1.200 70.070 68.868 0.003 0.000 0.986 112 T HN 0.650 nan 8.240 nan 0.000 0.523 113 E N 1.312 121.536 120.200 0.040 0.000 2.118 113 E HA -0.197 4.154 4.350 0.002 0.000 0.195 113 E C 1.664 178.283 176.600 0.033 0.000 0.992 113 E CA 1.447 57.901 56.400 0.091 0.000 0.804 113 E CB 0.143 29.934 29.700 0.151 0.000 0.741 113 E HN 0.663 nan 8.360 nan 0.000 0.458 114 E N 0.176 120.367 120.200 -0.016 0.000 2.072 114 E HA -0.184 4.167 4.350 0.002 0.000 0.191 114 E C 2.030 178.569 176.600 -0.101 0.000 0.985 114 E CA 1.087 57.432 56.400 -0.092 0.000 0.801 114 E CB -0.052 29.604 29.700 -0.073 0.000 0.750 114 E HN 0.422 nan 8.360 nan 0.000 0.452 115 E N 0.855 121.030 120.200 -0.042 0.000 2.150 115 E HA -0.126 4.226 4.350 0.002 0.000 0.193 115 E C 2.051 178.678 176.600 0.044 0.000 0.985 115 E CA 0.768 57.156 56.400 -0.021 0.000 0.814 115 E CB -0.069 29.654 29.700 0.039 0.000 0.752 115 E HN 0.182 nan 8.360 nan 0.000 0.466 116 A N 1.014 123.878 122.820 0.073 0.000 1.930 116 A HA -0.146 4.175 4.320 0.002 0.000 0.217 116 A C 2.333 179.952 177.584 0.057 0.000 1.175 116 A CA 1.610 53.731 52.037 0.140 0.000 0.627 116 A CB -0.730 18.335 19.000 0.108 0.000 0.815 116 A HN 0.156 nan 8.150 nan 0.000 0.443 117 T N 0.022 114.493 114.554 -0.139 0.000 2.788 117 T HA -0.137 4.215 4.350 0.002 0.000 0.268 117 T C 1.697 176.253 174.700 -0.240 0.000 1.044 117 T CA 1.503 63.388 62.100 -0.359 0.000 1.139 117 T CB -0.246 68.241 68.868 -0.636 0.000 0.867 117 T HN 0.632 nan 8.240 nan 0.000 0.454 118 E N 0.195 120.265 120.200 -0.216 0.000 2.058 118 E HA -0.120 4.231 4.350 0.002 0.000 0.194 118 E C 1.849 178.295 176.600 -0.257 0.000 0.997 118 E CA 1.178 57.411 56.400 -0.278 0.000 0.801 118 E CB -0.241 29.223 29.700 -0.393 0.000 0.746 118 E HN 0.486 nan 8.360 nan 0.000 0.450 119 F N 0.708 120.631 119.950 -0.044 0.000 2.128 119 F HA -0.112 4.417 4.527 0.002 0.000 0.295 119 F C 2.299 178.104 175.800 0.008 0.000 1.100 119 F CA 0.709 58.707 58.000 -0.004 0.000 1.260 119 F CB -0.480 38.538 39.000 0.030 0.000 1.009 119 F HN 0.014 nan 8.300 nan 0.000 0.476 120 L N 0.029 121.359 121.223 0.179 0.000 2.042 120 L HA -0.288 4.053 4.340 0.002 0.000 0.210 120 L C 2.435 179.341 176.870 0.060 0.000 1.076 120 L CA 1.542 56.456 54.840 0.124 0.000 0.749 120 L CB -0.321 41.781 42.059 0.072 0.000 0.893 120 L HN 0.091 nan 8.230 nan 0.000 0.432 121 K N -0.238 120.146 120.400 -0.025 0.000 2.074 121 K HA -0.252 4.069 4.320 0.002 0.000 0.209 121 K C 2.110 178.718 176.600 0.013 0.000 1.048 121 K CA 1.759 58.021 56.287 -0.043 0.000 0.926 121 K CB -0.043 32.393 32.500 -0.107 0.000 0.713 121 K HN 0.447 nan 8.250 nan 0.000 0.444 122 Q N -0.289 119.531 119.800 0.033 0.000 2.119 122 Q HA -0.105 4.236 4.340 0.002 0.000 0.201 122 Q C 2.096 178.153 176.000 0.095 0.000 0.972 122 Q CA 1.418 57.262 55.803 0.068 0.000 0.847 122 Q CB -0.075 28.710 28.738 0.077 0.000 0.903 122 Q HN 0.379 nan 8.270 nan 0.000 0.433 123 I N 0.688 121.319 120.570 0.101 0.000 2.226 123 I HA -0.281 3.890 4.170 0.002 0.000 0.245 123 I C 2.155 178.315 176.117 0.071 0.000 1.100 123 I CA 1.078 62.431 61.300 0.088 0.000 1.374 123 I CB -0.293 37.772 38.000 0.108 0.000 1.057 123 I HN 0.205 nan 8.210 nan 0.000 0.413 124 L N 0.235 121.509 121.223 0.086 0.000 2.083 124 L HA -0.210 4.131 4.340 0.002 0.000 0.209 124 L C 2.387 179.310 176.870 0.089 0.000 1.083 124 L CA 1.177 56.070 54.840 0.089 0.000 0.752 124 L CB -0.858 41.263 42.059 0.104 0.000 0.899 124 L HN 0.368 nan 8.230 nan 0.000 0.433 125 N N 0.511 119.265 118.700 0.090 0.000 2.104 125 N HA -0.149 4.592 4.740 0.002 0.000 0.190 125 N C 1.813 177.358 175.510 0.057 0.000 1.024 125 N CA 1.760 54.891 53.050 0.135 0.000 0.853 125 N CB -0.113 38.480 38.487 0.177 0.000 1.008 125 N HN 0.383 nan 8.380 nan 0.000 0.424 126 G N 0.422 109.223 108.800 0.002 0.000 2.403 126 G HA2 -0.102 3.859 3.960 0.002 0.000 0.216 126 G HA3 -0.102 3.859 3.960 0.002 0.000 0.216 126 G C 1.760 176.630 174.900 -0.050 0.000 1.154 126 G CA 0.463 45.480 45.100 -0.138 0.000 0.784 126 G HN 0.174 nan 8.290 nan 0.000 0.538 127 V N -0.001 119.891 119.914 -0.036 0.000 2.358 127 V HA -0.175 3.946 4.120 0.002 0.000 0.246 127 V C 2.264 178.255 176.094 -0.171 0.000 1.047 127 V CA 1.585 63.794 62.300 -0.151 0.000 1.035 127 V CB -0.758 30.934 31.823 -0.218 0.000 0.658 127 V HN 0.443 nan 8.190 nan 0.000 0.452 128 Y N 0.445 120.659 120.300 -0.144 0.000 2.114 128 Y HA -0.370 4.181 4.550 0.002 0.000 0.282 128 Y C 2.493 178.379 175.900 -0.022 0.000 1.165 128 Y CA 2.139 60.203 58.100 -0.059 0.000 1.148 128 Y CB -0.708 37.759 38.460 0.012 0.000 0.972 128 Y HN 0.385 nan 8.280 nan 0.000 0.504 129 Y N -0.003 120.202 120.300 -0.159 0.000 2.181 129 Y HA -0.235 4.317 4.550 0.002 0.000 0.288 129 Y C 2.033 177.845 175.900 -0.148 0.000 1.146 129 Y CA 2.023 59.986 58.100 -0.228 0.000 1.164 129 Y CB -0.563 37.641 38.460 -0.427 0.000 0.982 129 Y HN 0.172 nan 8.280 nan 0.000 0.515 130 L N -0.903 120.243 121.223 -0.128 0.000 2.027 130 L HA -0.233 4.108 4.340 0.002 0.000 0.206 130 L C 2.461 179.316 176.870 -0.025 0.000 1.074 130 L CA 1.682 56.479 54.840 -0.072 0.000 0.745 130 L CB -0.837 41.318 42.059 0.159 0.000 0.898 130 L HN 0.320 nan 8.230 nan 0.000 0.433 131 H N -1.030 117.953 119.070 -0.146 0.000 2.421 131 H HA -0.112 4.446 4.556 0.002 0.000 0.298 131 H C 2.453 177.661 175.328 -0.200 0.000 1.087 131 H CA 0.917 56.885 56.048 -0.133 0.000 1.330 131 H CB 0.202 29.923 29.762 -0.069 0.000 1.388 131 H HN 0.289 nan 8.280 nan 0.000 0.526 132 S N 0.585 116.161 115.700 -0.206 0.000 2.419 132 S HA -0.085 4.386 4.470 0.002 0.000 0.235 132 S C 1.506 175.969 174.600 -0.228 0.000 1.019 132 S CA 0.652 58.683 58.200 -0.282 0.000 0.982 132 S CB 0.038 62.972 63.200 -0.444 0.000 0.789 132 S HN 0.209 nan 8.310 nan 0.000 0.490 133 L N 1.244 122.310 121.223 -0.262 0.000 2.653 133 L HA 0.307 4.648 4.340 0.002 0.000 0.231 133 L C 0.674 177.475 176.870 -0.115 0.000 1.153 133 L CA 0.621 55.337 54.840 -0.207 0.000 0.933 133 L CB -1.256 40.636 42.059 -0.279 0.000 1.175 133 L HN 0.206 nan 8.230 nan 0.000 0.473 134 Q N -0.038 119.706 119.800 -0.094 0.000 2.494 134 Q HA -0.188 4.153 4.340 0.002 0.000 0.272 134 Q C -0.089 175.872 176.000 -0.064 0.000 1.145 134 Q CA 0.771 56.532 55.803 -0.070 0.000 0.943 134 Q CB -1.654 27.060 28.738 -0.039 0.000 1.338 134 Q HN 0.413 nan 8.270 nan 0.000 0.492 135 I N 0.590 121.132 120.570 -0.046 0.000 2.330 135 I HA 0.487 4.659 4.170 0.002 0.000 0.289 135 I C 0.537 176.650 176.117 -0.008 0.000 1.001 135 I CA -0.485 60.812 61.300 -0.004 0.000 1.193 135 I CB 1.607 39.641 38.000 0.057 0.000 1.345 135 I HN 0.123 nan 8.210 nan 0.000 0.461 136 A N 5.478 128.199 122.820 -0.165 0.000 2.274 136 A HA 0.259 4.581 4.320 0.002 0.000 0.309 136 A C 0.828 178.229 177.584 -0.305 0.000 1.226 136 A CA -0.402 51.380 52.037 -0.425 0.000 0.853 136 A CB 0.299 18.626 19.000 -1.121 0.000 1.146 136 A HN 0.877 nan 8.150 nan 0.000 0.518 137 H N 2.426 121.375 119.070 -0.203 0.000 2.333 137 H HA -0.111 4.446 4.556 0.002 0.000 0.302 137 H C 0.235 175.597 175.328 0.057 0.000 1.075 137 H CA 2.324 58.299 56.048 -0.121 0.000 1.348 137 H CB -0.080 29.592 29.762 -0.150 0.000 1.393 137 H HN 0.906 nan 8.280 nan 0.000 0.509 138 F N -0.574 119.524 119.950 0.247 0.000 2.871 138 F HA -0.271 4.257 4.527 0.002 0.000 0.326 138 F C 0.188 176.167 175.800 0.298 0.000 0.675 138 F CA 0.724 58.906 58.000 0.303 0.000 1.188 138 F CB -0.955 38.220 39.000 0.293 0.000 1.567 138 F HN 0.284 nan 8.300 nan 0.000 0.325 139 D N 0.892 121.549 120.400 0.429 0.000 2.822 139 D HA 0.281 4.922 4.640 0.002 0.000 0.327 139 D C -0.234 176.299 176.300 0.387 0.000 1.577 139 D CA 0.021 54.217 54.000 0.326 0.000 0.785 139 D CB 0.174 41.017 40.800 0.073 0.000 1.199 139 D HN 0.113 nan 8.370 nan 0.000 0.443 140 L N 2.106 123.539 121.223 0.351 0.000 2.369 140 L HA 0.300 4.642 4.340 0.002 0.000 0.279 140 L C 0.449 177.303 176.870 -0.027 0.000 1.108 140 L CA 0.394 55.261 54.840 0.045 0.000 0.852 140 L CB 0.237 42.305 42.059 0.015 0.000 1.169 140 L HN 0.074 nan 8.230 nan 0.000 0.452 141 K N 2.367 122.640 120.400 -0.212 0.000 2.607 141 K HA 0.448 4.769 4.320 0.002 0.000 0.287 141 K C -2.807 173.473 176.600 -0.534 0.000 0.996 141 K CA -1.567 54.376 56.287 -0.574 0.000 0.876 141 K CB 1.293 33.263 32.500 -0.884 0.000 1.496 141 K HN -0.130 nan 8.250 nan 0.000 0.415 142 P HA -0.318 nan 4.420 nan 0.000 0.217 142 P C 0.850 177.896 177.300 -0.422 0.000 1.162 142 P CA 2.130 64.795 63.100 -0.725 0.000 0.901 142 P CB 0.014 31.111 31.700 -1.003 0.000 0.793 143 E N -1.396 118.608 120.200 -0.327 0.000 2.409 143 E HA -0.146 4.205 4.350 0.002 0.000 0.198 143 E C 0.962 177.499 176.600 -0.106 0.000 1.024 143 E CA 0.832 57.134 56.400 -0.163 0.000 0.861 143 E CB -0.766 28.871 29.700 -0.106 0.000 0.788 143 E HN 0.203 nan 8.360 nan 0.000 0.521 144 N N 0.496 119.118 118.700 -0.129 0.000 2.230 144 N HA 0.205 4.946 4.740 0.002 0.000 0.202 144 N C -0.470 174.999 175.510 -0.069 0.000 1.119 144 N CA 0.172 53.184 53.050 -0.063 0.000 0.851 144 N CB 0.640 39.108 38.487 -0.031 0.000 0.990 144 N HN 0.253 nan 8.380 nan 0.000 0.497 145 I N 1.594 122.111 120.570 -0.089 0.000 2.347 145 I HA 0.228 4.399 4.170 0.002 0.000 0.283 145 I C -0.039 176.075 176.117 -0.005 0.000 1.058 145 I CA -0.195 61.078 61.300 -0.044 0.000 1.202 145 I CB 0.488 38.458 38.000 -0.050 0.000 1.386 145 I HN -0.252 nan 8.210 nan 0.000 0.475 146 M N 5.738 125.347 119.600 0.014 0.000 2.679 146 M HA 0.600 5.081 4.480 0.002 0.000 0.287 146 M C -0.393 175.914 176.300 0.011 0.000 1.202 146 M CA -0.727 54.583 55.300 0.017 0.000 0.911 146 M CB 1.635 34.251 32.600 0.026 0.000 1.556 146 M HN 0.307 nan 8.290 nan 0.000 0.511 147 L N 0.616 121.831 121.223 -0.014 0.000 2.365 147 L HA 0.387 4.729 4.340 0.002 0.000 0.273 147 L C 1.073 177.923 176.870 -0.034 0.000 1.000 147 L CA -0.402 54.409 54.840 -0.048 0.000 0.819 147 L CB 2.397 44.367 42.059 -0.149 0.000 1.284 147 L HN 0.626 nan 8.230 nan 0.000 0.418 148 L N 0.791 121.997 121.223 -0.029 0.000 2.027 148 L HA 0.029 4.370 4.340 0.002 0.000 0.206 148 L C 0.071 176.919 176.870 -0.037 0.000 1.074 148 L CA 1.550 56.376 54.840 -0.023 0.000 0.745 148 L CB 0.279 42.325 42.059 -0.022 0.000 0.898 148 L HN 0.691 nan 8.230 nan 0.000 0.433 149 D N -1.564 118.802 120.400 -0.057 0.000 2.763 149 D HA 0.097 4.738 4.640 0.002 0.000 0.235 149 D C 0.232 176.474 176.300 -0.097 0.000 1.334 149 D CA -0.471 53.496 54.000 -0.055 0.000 0.950 149 D CB 1.307 42.083 40.800 -0.040 0.000 1.433 149 D HN 0.174 nan 8.370 nan 0.000 0.580 150 R N 2.198 122.644 120.500 -0.089 0.000 2.310 150 R HA 0.166 4.507 4.340 0.002 0.000 0.202 150 R C -0.421 175.890 176.300 0.018 0.000 0.933 150 R CA -0.038 55.979 56.100 -0.139 0.000 1.054 150 R CB 0.036 30.329 30.300 -0.011 0.000 0.985 150 R HN 0.053 nan 8.270 nan 0.000 0.489 151 N N 1.675 120.385 118.700 0.017 0.000 2.761 151 N HA 0.129 4.871 4.740 0.002 0.000 0.317 151 N C -0.769 174.758 175.510 0.028 0.000 1.546 151 N CA -0.023 53.056 53.050 0.047 0.000 1.015 151 N CB 1.629 40.139 38.487 0.038 0.000 1.343 151 N HN 0.158 nan 8.380 nan 0.000 0.504 152 V N -3.269 116.659 119.914 0.023 0.000 3.147 152 V HA 0.531 4.653 4.120 0.002 0.000 0.306 152 V C -1.997 174.114 176.094 0.029 0.000 1.209 152 V CA -1.631 60.676 62.300 0.012 0.000 1.023 152 V CB 1.834 33.650 31.823 -0.013 0.000 1.059 152 V HN -0.192 nan 8.190 nan 0.000 0.435 153 P HA -0.060 nan 4.420 nan 0.000 0.215 153 P C 0.082 177.392 177.300 0.017 0.000 1.157 153 P CA 1.508 64.622 63.100 0.024 0.000 0.874 153 P CB 0.119 31.821 31.700 0.003 0.000 0.790 154 K N -0.171 120.221 120.400 -0.014 0.000 2.592 154 K HA 0.274 4.595 4.320 0.002 0.000 0.212 154 K C -2.562 174.011 176.600 -0.046 0.000 1.013 154 K CA -1.604 54.654 56.287 -0.048 0.000 1.034 154 K CB 1.300 33.752 32.500 -0.080 0.000 1.292 154 K HN 0.138 nan 8.250 nan 0.000 0.521 155 P HA 0.050 nan 4.420 nan 0.000 0.265 155 P C -0.439 176.866 177.300 0.008 0.000 1.193 155 P CA -0.175 62.897 63.100 -0.047 0.000 0.765 155 P CB 0.750 32.342 31.700 -0.181 0.000 0.823 156 R N 3.328 123.820 120.500 -0.013 0.000 2.254 156 R HA 0.375 4.717 4.340 0.002 0.000 0.318 156 R C 0.391 176.714 176.300 0.039 0.000 1.031 156 R CA -0.804 55.302 56.100 0.010 0.000 0.905 156 R CB 0.004 30.297 30.300 -0.012 0.000 1.050 156 R HN 0.491 nan 8.270 nan 0.000 0.456 157 I N 1.147 121.769 120.570 0.087 0.000 2.581 157 I HA 0.376 4.547 4.170 0.002 0.000 0.288 157 I C -0.794 175.368 176.117 0.075 0.000 1.047 157 I CA -0.008 61.347 61.300 0.092 0.000 1.374 157 I CB 1.095 39.184 38.000 0.148 0.000 1.423 157 I HN 0.349 nan 8.210 nan 0.000 0.549 158 K N 6.893 127.332 120.400 0.065 0.000 2.397 158 K HA 0.536 4.857 4.320 0.002 0.000 0.253 158 K C -1.098 175.552 176.600 0.083 0.000 0.932 158 K CA -0.465 55.870 56.287 0.079 0.000 0.795 158 K CB 2.204 34.745 32.500 0.068 0.000 1.159 158 K HN 0.696 nan 8.250 nan 0.000 0.424 159 I N 5.740 126.378 120.570 0.114 0.000 2.325 159 I HA 0.291 4.463 4.170 0.002 0.000 0.291 159 I C 0.816 177.069 176.117 0.226 0.000 1.019 159 I CA -0.527 60.824 61.300 0.085 0.000 1.302 159 I CB 0.505 38.532 38.000 0.045 0.000 1.401 159 I HN 0.498 nan 8.210 nan 0.000 0.485 160 I N 2.377 123.044 120.570 0.163 0.000 3.436 160 I HA 0.618 4.789 4.170 0.002 0.000 0.296 160 I C -0.464 175.793 176.117 0.233 0.000 1.143 160 I CA -0.761 60.708 61.300 0.282 0.000 1.009 160 I CB 1.509 39.614 38.000 0.174 0.000 1.301 160 I HN 0.435 nan 8.210 nan 0.000 0.503 161 D N 0.888 121.454 120.400 0.276 0.000 3.908 161 D HA -0.226 4.415 4.640 0.002 0.000 0.237 161 D C -0.791 175.481 176.300 -0.047 0.000 1.091 161 D CA 0.729 54.822 54.000 0.156 0.000 1.147 161 D CB -0.877 39.969 40.800 0.078 0.000 0.857 161 D HN 0.560 nan 8.370 nan 0.000 0.410 162 F N 0.573 120.524 119.950 0.003 0.000 2.798 162 F HA 0.344 4.872 4.527 0.002 0.000 0.291 162 F C 2.184 177.917 175.800 -0.111 0.000 1.174 162 F CA 0.042 57.987 58.000 -0.091 0.000 1.392 162 F CB 0.617 39.610 39.000 -0.012 0.000 0.966 162 F HN 0.381 nan 8.300 nan 0.000 0.509 163 G N -0.044 108.748 108.800 -0.015 0.000 2.471 163 G HA2 -0.127 3.834 3.960 0.002 0.000 0.219 163 G HA3 -0.127 3.834 3.960 0.002 0.000 0.219 163 G C 1.361 176.222 174.900 -0.064 0.000 1.125 163 G CA 0.604 45.696 45.100 -0.013 0.000 0.775 163 G HN 0.431 nan 8.290 nan 0.000 0.548 164 L N 0.156 121.305 121.223 -0.124 0.000 2.731 164 L HA 0.404 4.745 4.340 0.002 0.000 0.240 164 L C 1.550 178.421 176.870 0.003 0.000 1.120 164 L CA -0.425 54.342 54.840 -0.121 0.000 0.913 164 L CB 0.279 42.251 42.059 -0.145 0.000 1.213 164 L HN 0.155 nan 8.230 nan 0.000 0.515 165 A N 0.018 122.790 122.820 -0.081 0.000 2.531 165 A HA 0.176 4.498 4.320 0.002 0.000 0.236 165 A C -0.388 177.179 177.584 -0.028 0.000 1.062 165 A CA 0.645 52.689 52.037 0.012 0.000 0.760 165 A CB -0.077 18.986 19.000 0.106 0.000 0.995 165 A HN 0.280 nan 8.150 nan 0.000 0.501 166 H N 0.522 119.628 119.070 0.060 0.000 2.895 166 H HA 0.360 4.917 4.556 0.002 0.000 0.373 166 H C -0.917 174.385 175.328 -0.044 0.000 1.174 166 H CA -0.870 55.166 56.048 -0.019 0.000 1.144 166 H CB 1.970 31.720 29.762 -0.021 0.000 1.793 166 H HN 0.594 nan 8.280 nan 0.000 0.551 167 K N 3.023 123.445 120.400 0.037 0.000 2.266 167 K HA 0.269 4.590 4.320 0.002 0.000 0.274 167 K C -0.451 176.167 176.600 0.031 0.000 1.090 167 K CA -0.339 55.956 56.287 0.013 0.000 0.925 167 K CB -0.569 31.924 32.500 -0.012 0.000 1.225 167 K HN 0.421 nan 8.250 nan 0.000 0.458 168 I N 4.876 125.461 120.570 0.024 0.000 2.574 168 I HA -0.026 4.146 4.170 0.002 0.000 0.291 168 I C -0.029 176.113 176.117 0.042 0.000 1.131 168 I CA 0.441 61.764 61.300 0.037 0.000 1.352 168 I CB 0.064 38.072 38.000 0.013 0.000 1.431 168 I HN 0.471 nan 8.210 nan 0.000 0.543 169 D N 6.428 126.858 120.400 0.050 0.000 2.163 169 D HA 0.206 4.847 4.640 0.002 0.000 0.248 169 D C -0.200 176.162 176.300 0.102 0.000 1.035 169 D CA -0.480 53.568 54.000 0.079 0.000 0.872 169 D CB 1.784 42.621 40.800 0.062 0.000 1.183 169 D HN 0.154 nan 8.370 nan 0.000 0.445 170 F N 1.488 121.440 119.950 0.003 0.000 2.607 170 F HA 0.288 4.817 4.527 0.002 0.000 0.374 170 F C 1.234 177.039 175.800 0.008 0.000 1.104 170 F CA 1.263 59.265 58.000 0.004 0.000 1.296 170 F CB 0.218 39.218 39.000 -0.000 0.000 1.085 170 F HN 0.573 nan 8.300 nan 0.000 0.584 171 G N 4.894 113.518 108.800 -0.293 0.000 2.728 171 G HA2 -0.157 3.805 3.960 0.002 0.000 0.686 171 G HA3 -0.157 3.805 3.960 0.002 0.000 0.686 171 G C -0.826 174.037 174.900 -0.063 0.000 1.337 171 G CA -0.614 44.413 45.100 -0.122 0.000 0.861 171 G HN 1.328 nan 8.290 nan 0.000 0.597 172 N N 0.011 118.681 118.700 -0.050 0.000 2.394 172 N HA -0.121 4.620 4.740 0.002 0.000 0.288 172 N C 0.252 175.757 175.510 -0.008 0.000 1.501 172 N CA 1.470 54.511 53.050 -0.015 0.000 0.707 172 N CB -0.070 38.427 38.487 0.016 0.000 0.936 172 N HN 0.835 nan 8.380 nan 0.000 0.475 173 E N 0.626 120.818 120.200 -0.015 0.000 2.351 173 E HA 0.497 4.848 4.350 0.002 0.000 0.255 173 E C -0.222 176.438 176.600 0.100 0.000 1.188 173 E CA -0.222 56.182 56.400 0.007 0.000 0.940 173 E CB 0.801 30.467 29.700 -0.056 0.000 1.094 173 E HN 0.417 nan 8.360 nan 0.000 0.474 174 F N 0.057 119.944 119.950 -0.104 0.000 2.540 174 F HA 0.309 4.837 4.527 0.002 0.000 0.317 174 F C 0.409 176.098 175.800 -0.184 0.000 1.104 174 F CA -0.548 57.372 58.000 -0.134 0.000 0.913 174 F CB 1.285 40.197 39.000 -0.148 0.000 1.170 174 F HN 0.270 nan 8.300 nan 0.000 0.450 175 K N 2.168 122.118 120.400 -0.751 0.000 2.538 175 K HA 0.111 4.432 4.320 0.002 0.000 0.215 175 K C 0.048 176.259 176.600 -0.648 0.000 1.345 175 K CA -0.388 55.444 56.287 -0.759 0.000 0.985 175 K CB 0.188 32.107 32.500 -0.967 0.000 1.116 175 K HN 0.552 nan 8.250 nan 0.000 0.582 176 N N 1.940 120.244 118.700 -0.659 0.000 2.058 176 N HA -0.155 4.587 4.740 0.002 0.000 0.272 176 N C -0.663 174.798 175.510 -0.082 0.000 1.224 176 N CA 0.748 53.685 53.050 -0.189 0.000 0.826 176 N CB 0.315 38.641 38.487 -0.269 0.000 1.062 176 N HN 0.066 nan 8.380 nan 0.000 0.472 177 I N 3.345 123.913 120.570 -0.004 0.000 2.385 177 I HA 0.436 4.607 4.170 0.002 0.000 0.294 177 I C -0.169 175.919 176.117 -0.049 0.000 0.988 177 I CA -0.544 60.634 61.300 -0.204 0.000 1.265 177 I CB 0.254 38.161 38.000 -0.155 0.000 1.388 177 I HN 0.574 nan 8.210 nan 0.000 0.480 178 F N 2.683 122.578 119.950 -0.092 0.000 3.485 178 F HA 0.779 5.307 4.527 0.002 0.000 0.328 178 F C 0.079 175.873 175.800 -0.011 0.000 1.111 178 F CA -0.429 57.547 58.000 -0.040 0.000 0.847 178 F CB 0.125 39.112 39.000 -0.022 0.000 1.558 178 F HN 0.774 nan 8.300 nan 0.000 0.491 179 G N 0.136 109.166 108.800 0.384 0.000 2.741 179 G HA2 0.155 4.116 3.960 0.002 0.000 0.222 179 G HA3 0.155 4.116 3.960 0.002 0.000 0.222 179 G C -0.845 174.149 174.900 0.156 0.000 1.364 179 G CA -0.410 44.856 45.100 0.277 0.000 0.866 179 G HN 1.148 nan 8.290 nan 0.000 0.555 180 T N 2.865 117.535 114.554 0.194 0.000 2.733 180 T HA 0.527 4.878 4.350 0.002 0.000 0.294 180 T C -0.967 173.811 174.700 0.130 0.000 0.956 180 T CA -0.364 61.850 62.100 0.190 0.000 0.987 180 T CB 1.757 70.825 68.868 0.334 0.000 0.920 180 T HN 0.382 nan 8.240 nan 0.000 0.470 181 P HA -0.263 nan 4.420 nan 0.000 0.219 181 P C 1.449 178.700 177.300 -0.082 0.000 1.161 181 P CA 1.150 64.223 63.100 -0.045 0.000 0.909 181 P CB 0.235 31.904 31.700 -0.052 0.000 0.793 182 E N -1.492 118.601 120.200 -0.177 0.000 2.219 182 E HA -0.193 4.158 4.350 0.002 0.000 0.198 182 E C 0.607 176.881 176.600 -0.544 0.000 0.998 182 E CA 1.024 57.157 56.400 -0.444 0.000 0.818 182 E CB -0.335 28.898 29.700 -0.779 0.000 0.741 182 E HN 0.300 nan 8.360 nan 0.000 0.477 183 F N -0.141 119.892 119.950 0.139 0.000 2.724 183 F HA 0.186 4.714 4.527 0.002 0.000 0.310 183 F C 0.187 176.121 175.800 0.225 0.000 1.107 183 F CA -0.796 57.324 58.000 0.200 0.000 1.218 183 F CB 0.893 39.981 39.000 0.147 0.000 1.042 183 F HN -0.150 nan 8.300 nan 0.000 0.540 184 V N -0.961 119.075 119.914 0.203 0.000 2.837 184 V HA 0.895 5.017 4.120 0.002 0.000 0.310 184 V C 0.272 176.160 176.094 -0.344 0.000 1.059 184 V CA -1.274 61.031 62.300 0.009 0.000 1.004 184 V CB 1.150 32.898 31.823 -0.126 0.000 1.045 184 V HN 0.062 nan 8.190 nan 0.000 0.465 185 A N 3.447 125.917 122.820 -0.583 0.000 2.302 185 A HA 0.707 5.028 4.320 0.002 0.000 0.285 185 A C -1.057 176.011 177.584 -0.860 0.000 1.105 185 A CA -1.528 49.783 52.037 -1.210 0.000 0.816 185 A CB 0.353 18.930 19.000 -0.705 0.000 1.067 185 A HN 0.800 nan 8.150 nan 0.000 0.489 186 P HA -0.202 nan 4.420 nan 0.000 0.216 186 P C 0.580 177.638 177.300 -0.404 0.000 1.150 186 P CA 1.605 64.353 63.100 -0.585 0.000 0.843 186 P CB 0.103 31.486 31.700 -0.529 0.000 0.787 187 E N -0.331 119.645 120.200 -0.372 0.000 2.209 187 E HA -0.124 4.227 4.350 0.002 0.000 0.196 187 E C 2.136 178.548 176.600 -0.314 0.000 0.993 187 E CA 0.899 57.132 56.400 -0.279 0.000 0.819 187 E CB -0.858 28.716 29.700 -0.210 0.000 0.745 187 E HN 0.354 nan 8.360 nan 0.000 0.477 188 I N -0.223 120.117 120.570 -0.384 0.000 2.339 188 I HA -0.167 4.005 4.170 0.002 0.000 0.245 188 I C 1.964 177.851 176.117 -0.383 0.000 1.096 188 I CA 0.466 61.474 61.300 -0.486 0.000 1.408 188 I CB -0.091 37.534 38.000 -0.626 0.000 1.092 188 I HN 0.001 nan 8.210 nan 0.000 0.423 189 V N 1.204 120.914 119.914 -0.340 0.000 2.295 189 V HA -0.230 3.891 4.120 0.002 0.000 0.246 189 V C 1.451 177.433 176.094 -0.186 0.000 1.049 189 V CA 1.674 63.819 62.300 -0.259 0.000 1.024 189 V CB -0.734 30.929 31.823 -0.266 0.000 0.648 189 V HN 0.471 nan 8.190 nan 0.000 0.447 190 N N -0.503 118.087 118.700 -0.183 0.000 2.362 190 N HA 0.020 4.761 4.740 0.002 0.000 0.204 190 N C 0.459 175.944 175.510 -0.043 0.000 1.166 190 N CA -0.052 52.929 53.050 -0.115 0.000 0.831 190 N CB -0.431 37.976 38.487 -0.134 0.000 1.008 190 N HN 0.673 nan 8.380 nan 0.000 0.472 191 Y N 0.821 120.980 120.300 -0.235 0.000 3.037 191 Y HA -0.357 4.194 4.550 0.002 0.000 0.204 191 Y C -0.508 175.269 175.900 -0.204 0.000 1.275 191 Y CA 0.295 58.255 58.100 -0.233 0.000 1.066 191 Y CB -1.461 36.886 38.460 -0.188 0.000 1.305 191 Y HN 0.193 nan 8.280 nan 0.000 0.499 192 E N 1.971 121.974 120.200 -0.328 0.000 2.243 192 E HA 0.384 4.736 4.350 0.002 0.000 0.260 192 E C -2.306 174.096 176.600 -0.331 0.000 0.985 192 E CA -2.204 54.005 56.400 -0.318 0.000 0.858 192 E CB 0.832 30.407 29.700 -0.209 0.000 1.210 192 E HN 0.073 nan 8.360 nan 0.000 0.411 193 P HA -0.053 nan 4.420 nan 0.000 0.262 193 P C -0.885 176.348 177.300 -0.112 0.000 1.182 193 P CA 0.770 63.757 63.100 -0.189 0.000 0.761 193 P CB 0.328 31.946 31.700 -0.137 0.000 0.795 194 L N 2.474 123.671 121.223 -0.044 0.000 2.334 194 L HA 0.842 5.184 4.340 0.002 0.000 0.272 194 L C 1.181 178.199 176.870 0.247 0.000 1.020 194 L CA -0.375 54.532 54.840 0.112 0.000 0.812 194 L CB 1.912 44.039 42.059 0.113 0.000 1.264 194 L HN 0.508 nan 8.230 nan 0.000 0.439 195 G N 0.273 109.241 108.800 0.280 0.000 2.896 195 G HA2 0.329 4.291 3.960 0.002 0.000 0.247 195 G HA3 0.329 4.291 3.960 0.002 0.000 0.247 195 G C -0.056 174.868 174.900 0.039 0.000 1.187 195 G CA -0.519 44.675 45.100 0.156 0.000 0.837 195 G HN 0.258 nan 8.290 nan 0.000 0.559 196 L N 0.573 121.715 121.223 -0.135 0.000 2.395 196 L HA 0.155 4.497 4.340 0.002 0.000 0.218 196 L C 2.446 179.260 176.870 -0.093 0.000 1.130 196 L CA 1.165 55.784 54.840 -0.368 0.000 0.826 196 L CB -1.171 40.444 42.059 -0.740 0.000 0.941 196 L HN 0.585 nan 8.230 nan 0.000 0.451 197 E N 0.482 120.701 120.200 0.032 0.000 2.265 197 E HA -0.132 4.220 4.350 0.002 0.000 0.196 197 E C 2.316 179.034 176.600 0.195 0.000 0.996 197 E CA 1.104 57.577 56.400 0.121 0.000 0.832 197 E CB -0.244 29.516 29.700 0.100 0.000 0.756 197 E HN 0.426 nan 8.360 nan 0.000 0.491 198 A N 1.355 124.301 122.820 0.210 0.000 1.898 198 A HA -0.207 4.114 4.320 0.002 0.000 0.216 198 A C 1.602 179.386 177.584 0.332 0.000 1.181 198 A CA 1.654 53.859 52.037 0.281 0.000 0.620 198 A CB -0.354 18.907 19.000 0.434 0.000 0.819 198 A HN 0.088 nan 8.150 nan 0.000 0.442 199 D N -0.407 120.164 120.400 0.285 0.000 2.144 199 D HA -0.129 4.513 4.640 0.002 0.000 0.199 199 D C 1.904 178.370 176.300 0.277 0.000 0.984 199 D CA 1.100 55.275 54.000 0.292 0.000 0.834 199 D CB -0.299 40.698 40.800 0.329 0.000 0.955 199 D HN 0.250 nan 8.370 nan 0.000 0.465 200 M N -0.398 119.374 119.600 0.287 0.000 2.159 200 M HA -0.130 4.352 4.480 0.002 0.000 0.263 200 M C 2.077 178.500 176.300 0.205 0.000 1.063 200 M CA 0.779 56.208 55.300 0.214 0.000 1.110 200 M CB -1.200 31.515 32.600 0.193 0.000 1.374 200 M HN 0.325 nan 8.290 nan 0.000 0.411 201 W N 1.309 122.664 121.300 0.093 0.000 2.354 201 W HA -0.165 4.496 4.660 0.002 0.000 0.315 201 W C 2.062 178.648 176.519 0.113 0.000 1.206 201 W CA 1.893 59.283 57.345 0.075 0.000 1.290 201 W CB -0.685 28.808 29.460 0.055 0.000 1.152 201 W HN 0.214 nan 8.180 nan 0.000 0.489 202 S N 1.495 117.468 115.700 0.455 0.000 2.374 202 S HA -0.244 4.227 4.470 0.002 0.000 0.227 202 S C 1.869 176.589 174.600 0.201 0.000 1.037 202 S CA 1.951 60.368 58.200 0.363 0.000 1.024 202 S CB -0.677 62.728 63.200 0.342 0.000 0.861 202 S HN 0.298 nan 8.310 nan 0.000 0.456 203 I N 1.384 122.054 120.570 0.167 0.000 2.208 203 I HA -0.176 3.995 4.170 0.002 0.000 0.245 203 I C 2.663 178.878 176.117 0.162 0.000 1.097 203 I CA 1.221 62.617 61.300 0.161 0.000 1.363 203 I CB -0.791 37.306 38.000 0.161 0.000 1.051 203 I HN 0.391 nan 8.210 nan 0.000 0.413 204 G N 0.162 108.984 108.800 0.036 0.000 2.422 204 G HA2 -0.157 3.804 3.960 0.002 0.000 0.218 204 G HA3 -0.157 3.804 3.960 0.002 0.000 0.218 204 G C 1.694 176.593 174.900 -0.001 0.000 1.140 204 G CA 0.681 45.762 45.100 -0.033 0.000 0.775 204 G HN 0.246 nan 8.290 nan 0.000 0.545 205 V N 1.638 121.530 119.914 -0.036 0.000 2.358 205 V HA -0.125 3.996 4.120 0.002 0.000 0.246 205 V C 2.804 179.052 176.094 0.256 0.000 1.047 205 V CA 1.065 63.402 62.300 0.061 0.000 1.035 205 V CB -0.313 31.633 31.823 0.204 0.000 0.658 205 V HN 0.273 nan 8.190 nan 0.000 0.452 206 I N 1.302 122.031 120.570 0.266 0.000 2.127 206 I HA -0.252 3.919 4.170 0.002 0.000 0.241 206 I C 2.898 179.255 176.117 0.399 0.000 1.075 206 I CA 2.546 64.030 61.300 0.307 0.000 1.334 206 I CB -1.938 36.194 38.000 0.220 0.000 1.040 206 I HN 0.568 nan 8.210 nan 0.000 0.405 207 T N -0.786 113.985 114.554 0.362 0.000 2.746 207 T HA -0.290 4.062 4.350 0.002 0.000 0.267 207 T C 2.053 176.970 174.700 0.361 0.000 1.039 207 T CA 1.393 63.717 62.100 0.374 0.000 1.142 207 T CB -1.049 68.084 68.868 0.442 0.000 0.866 207 T HN 0.326 nan 8.240 nan 0.000 0.444 208 Y N 2.083 122.524 120.300 0.235 0.000 2.097 208 Y HA -0.053 4.498 4.550 0.002 0.000 0.282 208 Y C 2.149 178.203 175.900 0.258 0.000 1.152 208 Y CA 1.323 59.591 58.100 0.281 0.000 1.136 208 Y CB -0.488 38.054 38.460 0.138 0.000 0.975 208 Y HN 0.263 nan 8.280 nan 0.000 0.498 209 I N -0.750 120.153 120.570 0.555 0.000 2.202 209 I HA -0.272 3.899 4.170 0.002 0.000 0.242 209 I C 2.358 178.638 176.117 0.271 0.000 1.091 209 I CA 1.244 62.818 61.300 0.457 0.000 1.368 209 I CB -0.586 37.755 38.000 0.567 0.000 1.058 209 I HN 0.302 nan 8.210 nan 0.000 0.410 210 L N 0.980 122.373 121.223 0.284 0.000 2.043 210 L HA -0.226 4.115 4.340 0.002 0.000 0.212 210 L C 2.239 179.066 176.870 -0.073 0.000 1.075 210 L CA 2.020 56.833 54.840 -0.044 0.000 0.752 210 L CB -0.401 41.724 42.059 0.110 0.000 0.891 210 L HN 0.158 nan 8.230 nan 0.000 0.432 211 L N -1.383 119.840 121.223 0.000 0.000 2.209 211 L HA -0.019 4.323 4.340 0.002 0.000 0.207 211 L C 2.355 179.073 176.870 -0.254 0.000 1.094 211 L CA 1.027 55.817 54.840 -0.084 0.000 0.790 211 L CB -0.485 41.553 42.059 -0.034 0.000 0.932 211 L HN 0.506 nan 8.230 nan 0.000 0.447 212 S N -1.649 113.852 115.700 -0.332 0.000 2.527 212 S HA 0.237 4.709 4.470 0.002 0.000 0.227 212 S C 1.569 176.095 174.600 -0.124 0.000 1.059 212 S CA 0.504 58.443 58.200 -0.435 0.000 0.919 212 S CB 0.932 63.617 63.200 -0.857 0.000 0.805 212 S HN 0.394 nan 8.310 nan 0.000 0.500 213 G N 1.055 109.831 108.800 -0.039 0.000 2.175 213 G HA2 0.052 4.013 3.960 0.002 0.000 0.244 213 G HA3 0.052 4.013 3.960 0.002 0.000 0.244 213 G C 0.128 175.074 174.900 0.076 0.000 0.982 213 G CA 0.012 45.138 45.100 0.043 0.000 0.641 213 G HN 1.346 nan 8.290 nan 0.000 0.527 214 A N -0.613 122.226 122.820 0.032 0.000 2.384 214 A HA 0.910 5.231 4.320 0.002 0.000 0.312 214 A C 0.227 177.916 177.584 0.174 0.000 1.113 214 A CA 0.578 52.605 52.037 -0.017 0.000 0.779 214 A CB 1.654 20.399 19.000 -0.424 0.000 1.307 214 A HN 1.436 nan 8.150 nan 0.000 0.436 215 S N 0.587 116.319 115.700 0.053 0.000 2.554 215 S HA 0.545 5.016 4.470 0.002 0.000 0.278 215 S C -1.417 173.013 174.600 -0.285 0.000 1.242 215 S CA -1.413 56.760 58.200 -0.045 0.000 1.051 215 S CB 0.879 64.024 63.200 -0.091 0.000 0.986 215 S HN 0.540 nan 8.310 nan 0.000 0.502 216 P HA 0.147 nan 4.420 nan 0.000 0.230 216 P C 0.201 176.860 177.300 -1.068 0.000 1.168 216 P CA 0.737 63.033 63.100 -1.340 0.000 0.793 216 P CB 0.074 30.392 31.700 -2.304 0.000 0.851 217 F N -1.639 118.149 119.950 -0.269 0.000 2.817 217 F HA 0.265 4.793 4.527 0.002 0.000 0.333 217 F C 0.859 176.580 175.800 -0.131 0.000 1.085 217 F CA -0.761 57.150 58.000 -0.149 0.000 1.170 217 F CB -0.387 38.556 39.000 -0.094 0.000 1.066 217 F HN -0.255 nan 8.300 nan 0.000 0.564 218 L N 1.971 123.173 121.223 -0.034 0.000 2.615 218 L HA 0.421 4.762 4.340 0.002 0.000 0.271 218 L C 0.623 177.482 176.870 -0.019 0.000 1.183 218 L CA 0.172 54.980 54.840 -0.053 0.000 0.933 218 L CB -0.386 41.620 42.059 -0.089 0.000 1.199 218 L HN 0.185 nan 8.230 nan 0.000 0.487 219 G N 3.167 111.964 108.800 -0.006 0.000 2.642 219 G HA2 0.222 4.183 3.960 0.002 0.000 0.291 219 G HA3 0.222 4.183 3.960 0.002 0.000 0.291 219 G C 0.217 175.116 174.900 -0.000 0.000 1.345 219 G CA -0.202 44.899 45.100 0.003 0.000 1.043 219 G HN 0.630 nan 8.290 nan 0.000 0.528 220 D N -0.724 119.678 120.400 0.004 0.000 2.269 220 D HA 0.043 4.685 4.640 0.002 0.000 0.208 220 D C 1.473 177.774 176.300 0.001 0.000 0.963 220 D CA 1.520 55.523 54.000 0.005 0.000 0.864 220 D CB 0.236 41.040 40.800 0.007 0.000 0.936 220 D HN 0.474 nan 8.370 nan 0.000 0.505 221 T N -3.236 111.317 114.554 -0.003 0.000 2.838 221 T HA 0.381 4.732 4.350 0.002 0.000 0.292 221 T C 0.782 175.474 174.700 -0.012 0.000 1.113 221 T CA -0.813 61.284 62.100 -0.006 0.000 1.008 221 T CB 2.758 71.622 68.868 -0.006 0.000 1.259 221 T HN -0.358 nan 8.240 nan 0.000 0.520 222 K N 0.260 120.651 120.400 -0.015 0.000 2.032 222 K HA -0.116 4.205 4.320 0.002 0.000 0.209 222 K C 2.333 178.915 176.600 -0.030 0.000 1.048 222 K CA 1.881 58.155 56.287 -0.022 0.000 0.927 222 K CB -0.537 31.951 32.500 -0.020 0.000 0.712 222 K HN 0.602 nan 8.250 nan 0.000 0.441 223 Q N 0.207 119.991 119.800 -0.027 0.000 2.084 223 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 223 Q C 1.971 177.954 176.000 -0.029 0.000 0.978 223 Q CA 1.975 57.759 55.803 -0.031 0.000 0.844 223 Q CB -0.089 28.633 28.738 -0.026 0.000 0.898 223 Q HN 0.435 nan 8.270 nan 0.000 0.426 224 E N -0.951 119.238 120.200 -0.018 0.000 2.110 224 E HA -0.164 4.188 4.350 0.002 0.000 0.193 224 E C 1.584 178.181 176.600 -0.005 0.000 0.988 224 E CA 1.523 57.918 56.400 -0.009 0.000 0.804 224 E CB 0.142 29.841 29.700 -0.001 0.000 0.745 224 E HN 0.341 nan 8.360 nan 0.000 0.458 225 T N 1.142 115.689 114.554 -0.012 0.000 2.674 225 T HA -0.141 4.210 4.350 0.002 0.000 0.265 225 T C 1.858 176.534 174.700 -0.041 0.000 1.039 225 T CA 1.053 63.147 62.100 -0.011 0.000 1.150 225 T CB -0.242 68.607 68.868 -0.032 0.000 0.864 225 T HN 0.148 nan 8.240 nan 0.000 0.427 226 L N 0.743 121.927 121.223 -0.065 0.000 2.079 226 L HA -0.139 4.202 4.340 0.002 0.000 0.210 226 L C 2.995 179.802 176.870 -0.105 0.000 1.081 226 L CA 1.236 56.014 54.840 -0.103 0.000 0.752 226 L CB -0.651 41.350 42.059 -0.097 0.000 0.896 226 L HN 0.273 nan 8.230 nan 0.000 0.433 227 A N -0.148 122.634 122.820 -0.064 0.000 1.929 227 A HA -0.160 4.162 4.320 0.002 0.000 0.216 227 A C 2.044 179.608 177.584 -0.034 0.000 1.176 227 A CA 1.429 53.436 52.037 -0.051 0.000 0.628 227 A CB -0.403 18.580 19.000 -0.028 0.000 0.816 227 A HN 0.414 nan 8.150 nan 0.000 0.444 228 N N 0.257 118.959 118.700 0.003 0.000 2.142 228 N HA -0.103 4.639 4.740 0.002 0.000 0.186 228 N C 1.779 177.269 175.510 -0.033 0.000 1.023 228 N CA 1.535 54.642 53.050 0.095 0.000 0.852 228 N CB -0.466 38.157 38.487 0.226 0.000 0.998 228 N HN 0.267 nan 8.380 nan 0.000 0.424 229 V N 0.793 120.554 119.914 -0.255 0.000 2.223 229 V HA -0.207 3.915 4.120 0.002 0.000 0.244 229 V C 2.538 178.396 176.094 -0.394 0.000 1.045 229 V CA 1.920 63.871 62.300 -0.581 0.000 1.000 229 V CB -0.945 30.594 31.823 -0.474 0.000 0.635 229 V HN 0.317 nan 8.190 nan 0.000 0.445 230 S N -0.001 115.532 115.700 -0.277 0.000 2.374 230 S HA -0.234 4.237 4.470 0.002 0.000 0.227 230 S C 1.875 176.400 174.600 -0.125 0.000 1.037 230 S CA 1.823 59.894 58.200 -0.214 0.000 1.024 230 S CB -0.414 62.690 63.200 -0.161 0.000 0.861 230 S HN 0.643 nan 8.310 nan 0.000 0.456 231 A N 0.730 123.509 122.820 -0.069 0.000 2.238 231 A HA 0.355 4.676 4.320 0.002 0.000 0.208 231 A C 1.240 178.860 177.584 0.061 0.000 1.177 231 A CA 0.755 52.789 52.037 -0.005 0.000 0.804 231 A CB -0.901 18.104 19.000 0.009 0.000 0.823 231 A HN 1.499 nan 8.150 nan 0.000 0.482 232 V N -0.727 119.231 119.914 0.074 0.000 5.359 232 V HA -0.239 3.882 4.120 0.002 0.000 0.278 232 V C -0.455 175.890 176.094 0.419 0.000 0.622 232 V CA 0.894 63.364 62.300 0.284 0.000 0.649 232 V CB -3.006 29.006 31.823 0.315 0.000 0.408 232 V HN 1.024 nan 8.190 nan 0.000 0.918 233 N N 2.236 121.181 118.700 0.408 0.000 2.444 233 N HA 0.666 5.407 4.740 0.002 0.000 0.262 233 N C -0.745 174.941 175.510 0.293 0.000 0.974 233 N CA -0.012 53.184 53.050 0.243 0.000 0.933 233 N CB 2.029 40.581 38.487 0.109 0.000 1.137 233 N HN 1.101 nan 8.380 nan 0.000 0.498 234 Y N -1.085 119.169 120.300 -0.078 0.000 2.638 234 Y HA 0.672 5.223 4.550 0.002 0.000 0.335 234 Y C -1.363 174.331 175.900 -0.344 0.000 1.155 234 Y CA -1.058 56.829 58.100 -0.354 0.000 1.046 234 Y CB 1.274 39.233 38.460 -0.835 0.000 1.303 234 Y HN 0.459 nan 8.280 nan 0.000 0.460 235 E N 0.712 120.707 120.200 -0.341 0.000 2.429 235 E HA 0.456 4.808 4.350 0.002 0.000 0.276 235 E C -1.933 174.513 176.600 -0.256 0.000 0.953 235 E CA -1.015 55.148 56.400 -0.395 0.000 0.787 235 E CB 2.235 31.837 29.700 -0.162 0.000 1.307 235 E HN 0.538 nan 8.360 nan 0.000 0.458 236 F N 1.688 121.561 119.950 -0.128 0.000 2.508 236 F HA 0.210 4.739 4.527 0.002 0.000 0.329 236 F C 0.196 176.046 175.800 0.084 0.000 1.198 236 F CA -0.547 57.280 58.000 -0.288 0.000 1.268 236 F CB 0.017 38.686 39.000 -0.551 0.000 1.584 236 F HN 0.211 nan 8.300 nan 0.000 0.570 237 E N 0.470 120.898 120.200 0.380 0.000 2.502 237 E HA -0.161 4.190 4.350 0.002 0.000 0.261 237 E C 0.895 177.713 176.600 0.363 0.000 0.974 237 E CA 0.129 56.730 56.400 0.335 0.000 0.936 237 E CB 0.609 30.530 29.700 0.368 0.000 0.926 237 E HN 0.345 nan 8.360 nan 0.000 0.459 238 D N 3.037 123.562 120.400 0.208 0.000 2.228 238 D HA -0.231 4.410 4.640 0.002 0.000 0.203 238 D C 1.567 177.911 176.300 0.073 0.000 0.988 238 D CA 1.280 55.363 54.000 0.138 0.000 0.864 238 D CB 0.131 40.975 40.800 0.073 0.000 0.928 238 D HN 0.595 nan 8.370 nan 0.000 0.469 239 E N -1.904 118.313 120.200 0.028 0.000 2.265 239 E HA -0.187 4.164 4.350 0.002 0.000 0.196 239 E C 0.808 177.141 176.600 -0.445 0.000 0.996 239 E CA 0.829 57.092 56.400 -0.228 0.000 0.832 239 E CB 0.050 29.539 29.700 -0.353 0.000 0.756 239 E HN 0.496 nan 8.360 nan 0.000 0.491 240 Y N -2.636 117.678 120.300 0.024 0.000 2.512 240 Y HA 0.190 4.741 4.550 0.002 0.000 0.268 240 Y C 0.614 176.271 175.900 -0.404 0.000 1.102 240 Y CA -0.277 57.719 58.100 -0.172 0.000 1.261 240 Y CB 0.654 39.001 38.460 -0.188 0.000 1.250 240 Y HN -0.056 nan 8.280 nan 0.000 0.506 241 F N -0.242 119.767 119.950 0.098 0.000 2.772 241 F HA 0.184 4.712 4.527 0.002 0.000 0.302 241 F C 1.822 177.598 175.800 -0.040 0.000 1.136 241 F CA -0.225 57.767 58.000 -0.014 0.000 1.322 241 F CB 0.199 39.177 39.000 -0.037 0.000 0.967 241 F HN -0.035 nan 8.300 nan 0.000 0.513 242 S N -0.805 114.935 115.700 0.067 0.000 2.428 242 S HA -0.078 4.394 4.470 0.002 0.000 0.230 242 S C 1.167 175.770 174.600 0.004 0.000 1.014 242 S CA 0.873 59.092 58.200 0.030 0.000 0.957 242 S CB -0.175 63.024 63.200 -0.002 0.000 0.784 242 S HN 0.308 nan 8.310 nan 0.000 0.499 243 N N 1.478 120.166 118.700 -0.019 0.000 2.328 243 N HA 0.201 4.943 4.740 0.002 0.000 0.247 243 N C -0.941 174.559 175.510 -0.018 0.000 1.165 243 N CA 0.094 53.131 53.050 -0.022 0.000 0.873 243 N CB 0.993 39.458 38.487 -0.037 0.000 1.125 243 N HN 0.316 nan 8.380 nan 0.000 0.513 244 T N 0.625 115.175 114.554 -0.007 0.000 2.771 244 T HA 0.264 4.615 4.350 0.002 0.000 0.281 244 T C 0.703 175.376 174.700 -0.043 0.000 0.982 244 T CA -0.614 61.478 62.100 -0.013 0.000 0.978 244 T CB 1.584 70.483 68.868 0.051 0.000 0.930 244 T HN 0.184 nan 8.240 nan 0.000 0.447 245 S N 2.298 117.977 115.700 -0.036 0.000 2.587 245 S HA 0.347 4.818 4.470 0.002 0.000 0.260 245 S C 1.769 176.297 174.600 -0.119 0.000 1.353 245 S CA -0.255 57.922 58.200 -0.037 0.000 0.995 245 S CB 0.446 63.671 63.200 0.042 0.000 0.912 245 S HN 0.800 nan 8.310 nan 0.000 0.568 246 A N 0.833 123.608 122.820 -0.075 0.000 1.969 246 A HA 0.100 4.421 4.320 0.002 0.000 0.218 246 A C 2.144 179.669 177.584 -0.098 0.000 1.169 246 A CA 0.923 52.906 52.037 -0.090 0.000 0.635 246 A CB -0.889 18.092 19.000 -0.031 0.000 0.810 246 A HN 0.813 nan 8.150 nan 0.000 0.445 247 L N -0.948 120.239 121.223 -0.060 0.000 2.072 247 L HA -0.148 4.193 4.340 0.002 0.000 0.205 247 L C 3.098 179.748 176.870 -0.366 0.000 1.079 247 L CA 0.961 55.801 54.840 -0.001 0.000 0.752 247 L CB -0.502 41.690 42.059 0.221 0.000 0.906 247 L HN 0.434 nan 8.230 nan 0.000 0.436 248 A N 0.167 122.476 122.820 -0.851 0.000 1.902 248 A HA -0.216 4.105 4.320 0.002 0.000 0.217 248 A C 2.313 179.438 177.584 -0.765 0.000 1.181 248 A CA 1.627 52.747 52.037 -1.528 0.000 0.623 248 A CB -0.305 18.065 19.000 -1.050 0.000 0.818 248 A HN 0.314 nan 8.150 nan 0.000 0.443 249 K N -0.721 119.351 120.400 -0.547 0.000 2.057 249 K HA -0.164 4.157 4.320 0.002 0.000 0.206 249 K C 1.837 178.331 176.600 -0.177 0.000 1.050 249 K CA 1.483 57.430 56.287 -0.567 0.000 0.935 249 K CB -0.269 31.776 32.500 -0.757 0.000 0.715 249 K HN 0.561 nan 8.250 nan 0.000 0.439 250 D N 0.546 120.892 120.400 -0.090 0.000 2.123 250 D HA -0.206 4.435 4.640 0.002 0.000 0.196 250 D C 1.707 178.042 176.300 0.058 0.000 0.992 250 D CA 0.944 54.985 54.000 0.069 0.000 0.833 250 D CB -0.076 40.827 40.800 0.170 0.000 0.954 250 D HN 0.147 nan 8.370 nan 0.000 0.455 251 F N 0.584 120.376 119.950 -0.264 0.000 2.126 251 F HA -0.109 4.419 4.527 0.002 0.000 0.299 251 F C 1.930 177.597 175.800 -0.222 0.000 1.096 251 F CA 1.405 59.105 58.000 -0.500 0.000 1.255 251 F CB -0.147 38.490 39.000 -0.606 0.000 0.997 251 F HN 0.023 nan 8.300 nan 0.000 0.479 252 I N 0.007 120.568 120.570 -0.014 0.000 2.233 252 I HA -0.240 3.932 4.170 0.002 0.000 0.243 252 I C 2.518 178.629 176.117 -0.010 0.000 1.093 252 I CA 1.027 62.336 61.300 0.015 0.000 1.380 252 I CB -0.520 37.614 38.000 0.223 0.000 1.067 252 I HN 0.038 nan 8.210 nan 0.000 0.413 253 R N 0.829 121.405 120.500 0.127 0.000 2.117 253 R HA -0.159 4.183 4.340 0.002 0.000 0.243 253 R C 2.200 178.528 176.300 0.046 0.000 1.143 253 R CA 1.294 57.490 56.100 0.160 0.000 0.968 253 R CB -0.394 30.020 30.300 0.191 0.000 0.863 253 R HN 0.391 nan 8.270 nan 0.000 0.444 254 R N 0.278 120.761 120.500 -0.028 0.000 2.316 254 R HA 0.029 4.371 4.340 0.002 0.000 0.202 254 R C 1.729 177.972 176.300 -0.096 0.000 1.029 254 R CA 0.534 56.609 56.100 -0.043 0.000 1.018 254 R CB 0.109 30.385 30.300 -0.039 0.000 0.888 254 R HN 0.237 nan 8.270 nan 0.000 0.471 255 L N -0.504 120.617 121.223 -0.170 0.000 2.500 255 L HA 0.150 4.491 4.340 0.002 0.000 0.219 255 L C 0.683 177.444 176.870 -0.182 0.000 1.057 255 L CA 0.111 54.846 54.840 -0.176 0.000 0.854 255 L CB 0.372 42.255 42.059 -0.292 0.000 1.078 255 L HN 0.065 nan 8.230 nan 0.000 0.480 256 L N 2.889 123.947 121.223 -0.275 0.000 2.536 256 L HA 0.221 4.562 4.340 0.002 0.000 0.242 256 L C -0.498 176.399 176.870 0.045 0.000 1.280 256 L CA -0.380 54.169 54.840 -0.484 0.000 1.221 256 L CB 0.035 41.688 42.059 -0.676 0.000 1.449 256 L HN -0.017 nan 8.230 nan 0.000 0.405 257 V N -2.472 117.593 119.914 0.251 0.000 2.487 257 V HA 0.344 4.466 4.120 0.002 0.000 0.298 257 V C 0.868 177.175 176.094 0.355 0.000 1.028 257 V CA -0.928 61.540 62.300 0.280 0.000 0.860 257 V CB 2.098 34.017 31.823 0.161 0.000 0.991 257 V HN 0.422 nan 8.190 nan 0.000 0.427 258 K N 1.977 122.528 120.400 0.253 0.000 2.020 258 K HA -0.169 4.153 4.320 0.002 0.000 0.212 258 K C 0.849 177.473 176.600 0.040 0.000 1.050 258 K CA 1.993 58.338 56.287 0.097 0.000 0.929 258 K CB -0.019 32.503 32.500 0.037 0.000 0.714 258 K HN 0.944 nan 8.250 nan 0.000 0.443 259 D N 0.541 120.973 120.400 0.054 0.000 2.363 259 D HA 0.021 4.662 4.640 0.002 0.000 0.263 259 D C -1.921 174.409 176.300 0.050 0.000 1.258 259 D CA -1.909 52.110 54.000 0.031 0.000 0.907 259 D CB 1.384 42.203 40.800 0.032 0.000 1.107 259 D HN 0.031 nan 8.370 nan 0.000 0.495 260 P HA -0.156 nan 4.420 nan 0.000 0.217 260 P C 1.092 178.424 177.300 0.053 0.000 1.148 260 P CA 1.185 64.312 63.100 0.046 0.000 0.828 260 P CB 0.250 31.958 31.700 0.014 0.000 0.783 261 K N -0.254 120.168 120.400 0.037 0.000 2.366 261 K HA -0.034 4.287 4.320 0.002 0.000 0.198 261 K C 1.363 177.992 176.600 0.048 0.000 1.044 261 K CA 0.886 57.196 56.287 0.038 0.000 0.973 261 K CB 0.042 32.557 32.500 0.025 0.000 0.767 261 K HN 0.046 nan 8.250 nan 0.000 0.475 262 K N 0.189 120.621 120.400 0.054 0.000 2.358 262 K HA 0.066 4.387 4.320 0.002 0.000 0.197 262 K C 0.252 176.894 176.600 0.069 0.000 1.025 262 K CA -0.216 56.105 56.287 0.058 0.000 1.104 262 K CB 0.579 33.112 32.500 0.054 0.000 0.855 262 K HN -0.029 nan 8.250 nan 0.000 0.531 263 R N 1.421 121.969 120.500 0.080 0.000 2.441 263 R HA 0.207 4.549 4.340 0.002 0.000 0.284 263 R C -0.002 176.342 176.300 0.073 0.000 1.070 263 R CA -0.245 55.908 56.100 0.089 0.000 1.047 263 R CB 0.604 30.981 30.300 0.129 0.000 1.016 263 R HN -0.007 nan 8.270 nan 0.000 0.477 264 M N 2.858 122.485 119.600 0.046 0.000 2.250 264 M HA -0.024 4.457 4.480 0.002 0.000 0.337 264 M C 0.581 176.927 176.300 0.076 0.000 1.161 264 M CA 0.771 56.098 55.300 0.045 0.000 1.088 264 M CB 0.759 33.349 32.600 -0.016 0.000 1.639 264 M HN 0.757 nan 8.290 nan 0.000 0.447 265 T N -0.402 114.214 114.554 0.103 0.000 2.862 265 T HA 0.248 4.599 4.350 0.002 0.000 0.276 265 T C 0.946 175.746 174.700 0.167 0.000 0.974 265 T CA -0.963 61.223 62.100 0.144 0.000 0.966 265 T CB 1.083 70.037 68.868 0.143 0.000 1.072 265 T HN 0.600 nan 8.240 nan 0.000 0.538 266 I N 1.423 122.130 120.570 0.227 0.000 2.226 266 I HA -0.175 3.996 4.170 0.002 0.000 0.245 266 I C 2.597 178.854 176.117 0.233 0.000 1.100 266 I CA 1.537 62.968 61.300 0.218 0.000 1.374 266 I CB -0.726 37.397 38.000 0.205 0.000 1.057 266 I HN 0.734 nan 8.210 nan 0.000 0.413 267 Q N -0.539 119.420 119.800 0.264 0.000 2.224 267 Q HA -0.198 4.143 4.340 0.002 0.000 0.203 267 Q C 1.515 177.605 176.000 0.150 0.000 0.970 267 Q CA 1.590 57.527 55.803 0.225 0.000 0.865 267 Q CB -0.864 28.027 28.738 0.255 0.000 0.922 267 Q HN 0.486 nan 8.270 nan 0.000 0.445 268 D N 1.458 121.950 120.400 0.152 0.000 2.149 268 D HA -0.084 4.557 4.640 0.002 0.000 0.201 268 D C 2.179 178.593 176.300 0.189 0.000 0.972 268 D CA 1.677 55.765 54.000 0.147 0.000 0.835 268 D CB 0.057 40.932 40.800 0.126 0.000 0.966 268 D HN 0.421 nan 8.370 nan 0.000 0.476 269 S N 0.308 116.120 115.700 0.186 0.000 2.383 269 S HA -0.083 4.388 4.470 0.002 0.000 0.227 269 S C 1.998 176.793 174.600 0.326 0.000 1.026 269 S CA 0.392 58.760 58.200 0.280 0.000 0.981 269 S CB -0.338 63.001 63.200 0.233 0.000 0.818 269 S HN 0.077 nan 8.310 nan 0.000 0.472 270 L N 1.133 122.463 121.223 0.178 0.000 2.191 270 L HA 0.074 4.416 4.340 0.002 0.000 0.212 270 L C 2.109 179.036 176.870 0.095 0.000 1.103 270 L CA 1.497 56.387 54.840 0.084 0.000 0.769 270 L CB -1.282 40.731 42.059 -0.077 0.000 0.908 270 L HN 0.462 nan 8.230 nan 0.000 0.438 271 Q N -1.809 118.069 119.800 0.130 0.000 2.319 271 Q HA 0.056 4.397 4.340 0.002 0.000 0.202 271 Q C 0.574 176.669 176.000 0.157 0.000 0.896 271 Q CA -0.036 55.833 55.803 0.110 0.000 0.942 271 Q CB -0.196 28.591 28.738 0.081 0.000 1.083 271 Q HN 0.436 nan 8.270 nan 0.000 0.510 272 H N 3.557 122.731 119.070 0.174 0.000 2.848 272 H HA 0.013 4.571 4.556 0.002 0.000 0.341 272 H C -1.404 174.046 175.328 0.202 0.000 1.060 272 H CA -1.170 55.019 56.048 0.235 0.000 1.444 272 H CB 1.415 31.434 29.762 0.428 0.000 1.446 272 H HN -0.094 nan 8.280 nan 0.000 0.583 273 P HA -0.188 nan 4.420 nan 0.000 0.220 273 P C 1.467 178.884 177.300 0.195 0.000 1.144 273 P CA 1.102 64.195 63.100 -0.011 0.000 0.800 273 P CB -0.116 31.523 31.700 -0.100 0.000 0.772 274 W N 0.841 122.301 121.300 0.266 0.000 2.418 274 W HA -0.038 4.624 4.660 0.002 0.000 0.292 274 W C 1.905 178.452 176.519 0.047 0.000 1.213 274 W CA 0.866 58.324 57.345 0.188 0.000 1.283 274 W CB -0.421 29.176 29.460 0.229 0.000 1.119 274 W HN -0.245 nan 8.180 nan 0.000 0.542 275 I N 0.529 121.155 120.570 0.093 0.000 2.703 275 I HA -0.073 4.099 4.170 0.002 0.000 0.259 275 I C 1.156 177.222 176.117 -0.085 0.000 1.151 275 I CA 0.958 62.174 61.300 -0.140 0.000 1.470 275 I CB -1.446 36.563 38.000 0.015 0.000 1.112 275 I HN -0.166 nan 8.210 nan 0.000 0.437 276 K N 0.000 120.407 120.400 0.012 0.000 2.780 276 K HA 0.000 4.321 4.320 0.002 0.000 0.191 276 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 276 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543