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 3lne_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWVIPPISCP ENEEGEFPKN LVQIKSNRDK ETKVFYSITG QGADKPPVGV DATA SEQUENCE FIIERETGWL KVTQPLDREA IAKYILYSHA VSSNGEAVED PMEIVITVTD DATA SEQUENCE QNDNRPEFTQ EVFEGSVAEG AVPGTSVMKV SATDADDDVN TYNAAIAYTI DATA SEQUENCE VSQDPELPHK NMFTVNRDTG VISVLTSGLD RESYPTYTLV VQAADLQGEG DATA SEQUENCE LSTTAKAVIT VKD 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.207 176.300 -0.154 0.000 2.045 1 D CA 0.000 53.917 54.000 -0.139 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 2 W N 1.546 122.838 121.300 -0.013 0.000 2.253 2 W HA 0.456 5.078 4.660 -0.064 0.000 0.322 2 W C 0.407 176.915 176.519 -0.018 0.000 1.342 2 W CA -0.287 57.049 57.345 -0.015 0.000 1.218 2 W CB 0.581 30.032 29.460 -0.015 0.000 1.205 2 W HN 0.239 nan 8.180 nan 0.000 0.551 3 V N 1.414 121.452 119.914 0.206 0.000 3.102 3 V HA 0.620 4.706 4.120 -0.056 0.000 0.312 3 V C -0.649 175.498 176.094 0.088 0.000 1.135 3 V CA -1.738 60.625 62.300 0.106 0.000 1.022 3 V CB 1.978 33.832 31.823 0.052 0.000 1.056 3 V HN 0.382 nan 8.190 nan 0.000 0.436 4 I N 2.936 123.533 120.570 0.045 0.000 2.297 4 I HA 0.474 4.610 4.170 -0.056 0.000 0.291 4 I C -2.046 174.076 176.117 0.007 0.000 1.033 4 I CA -1.446 59.865 61.300 0.018 0.000 1.253 4 I CB 1.206 39.199 38.000 -0.011 0.000 1.396 4 I HN 0.606 nan 8.210 nan 0.000 0.476 5 P HA 0.337 nan 4.420 nan 0.000 0.274 5 P C -2.454 174.840 177.300 -0.010 0.000 1.237 5 P CA -1.128 61.976 63.100 0.007 0.000 0.793 5 P CB -0.321 31.390 31.700 0.019 0.000 0.977 6 P HA 0.080 nan 4.420 nan 0.000 0.269 6 P C -0.090 177.199 177.300 -0.018 0.000 1.217 6 P CA 0.072 63.157 63.100 -0.025 0.000 0.783 6 P CB 0.203 31.894 31.700 -0.014 0.000 0.898 7 I N 0.561 121.111 120.570 -0.033 0.000 2.710 7 I HA -0.012 4.124 4.170 -0.056 0.000 0.286 7 I C 0.590 176.716 176.117 0.015 0.000 1.181 7 I CA 0.830 62.119 61.300 -0.018 0.000 1.430 7 I CB 0.107 38.080 38.000 -0.047 0.000 1.367 7 I HN 0.220 nan 8.210 nan 0.000 0.577 8 S N 5.138 120.858 115.700 0.034 0.000 2.454 8 S HA 0.449 4.885 4.470 -0.056 0.000 0.306 8 S C -0.882 173.765 174.600 0.078 0.000 1.100 8 S CA -0.554 57.679 58.200 0.055 0.000 1.087 8 S CB 1.555 64.781 63.200 0.043 0.000 1.019 8 S HN 0.721 nan 8.310 nan 0.000 0.480 9 C N 5.647 125.012 119.300 0.108 0.000 2.446 9 C HA 0.650 5.076 4.460 -0.056 0.000 0.329 9 C C -2.948 172.115 174.990 0.121 0.000 1.166 9 C CA -2.052 57.043 59.018 0.129 0.000 1.341 9 C CB 0.786 28.641 27.740 0.192 0.000 1.970 9 C HN 0.566 nan 8.230 nan 0.000 0.452 10 P HA 0.233 nan 4.420 nan 0.000 0.275 10 P C -0.589 176.769 177.300 0.098 0.000 1.227 10 P CA 0.183 63.333 63.100 0.083 0.000 0.781 10 P CB 0.485 32.223 31.700 0.064 0.000 0.906 11 E N 1.706 121.959 120.200 0.088 0.000 2.391 11 E HA 0.083 4.399 4.350 -0.056 0.000 0.255 11 E C -0.369 176.278 176.600 0.079 0.000 1.187 11 E CA -0.649 55.803 56.400 0.086 0.000 0.941 11 E CB -0.343 29.399 29.700 0.071 0.000 1.010 11 E HN 0.389 nan 8.360 nan 0.000 0.458 12 N N -0.032 118.713 118.700 0.075 0.000 2.725 12 N HA -0.197 4.509 4.740 -0.056 0.000 0.249 12 N C -0.980 174.594 175.510 0.107 0.000 1.103 12 N CA 0.472 53.566 53.050 0.073 0.000 0.707 12 N CB -0.915 37.604 38.487 0.052 0.000 1.043 12 N HN 0.577 nan 8.380 nan 0.000 0.553 13 E N 0.815 121.113 120.200 0.163 0.000 2.398 13 E HA 0.143 4.460 4.350 -0.056 0.000 0.263 13 E C 0.143 176.904 176.600 0.269 0.000 1.046 13 E CA 0.501 57.012 56.400 0.185 0.000 0.908 13 E CB 0.741 30.554 29.700 0.189 0.000 0.963 13 E HN 0.205 nan 8.360 nan 0.000 0.431 14 E N -0.158 120.119 120.200 0.129 0.000 2.339 14 E HA 0.576 4.892 4.350 -0.056 0.000 0.262 14 E C 0.072 176.662 176.600 -0.016 0.000 0.934 14 E CA -0.476 56.008 56.400 0.139 0.000 0.802 14 E CB 1.959 31.707 29.700 0.080 0.000 1.275 14 E HN 0.664 nan 8.360 nan 0.000 0.427 15 G N 1.237 110.054 108.800 0.028 0.000 2.464 15 G HA2 -0.217 3.709 3.960 -0.056 0.000 0.216 15 G HA3 -0.217 3.709 3.960 -0.056 0.000 0.216 15 G C -0.759 174.069 174.900 -0.120 0.000 1.186 15 G CA -0.456 44.601 45.100 -0.072 0.000 1.010 15 G HN 0.474 nan 8.290 nan 0.000 0.585 16 E N 0.319 120.381 120.200 -0.231 0.000 2.259 16 E HA 0.650 4.966 4.350 -0.056 0.000 0.281 16 E C -0.656 175.711 176.600 -0.388 0.000 1.037 16 E CA -0.028 56.263 56.400 -0.182 0.000 0.854 16 E CB 0.288 29.905 29.700 -0.137 0.000 1.051 16 E HN 0.369 nan 8.360 nan 0.000 0.409 17 F N 3.874 123.806 119.950 -0.030 0.000 2.579 17 F HA 0.494 4.986 4.527 -0.058 0.000 0.324 17 F C -1.452 174.328 175.800 -0.033 0.000 1.058 17 F CA -1.780 56.200 58.000 -0.034 0.000 0.944 17 F CB 1.051 40.028 39.000 -0.038 0.000 1.245 17 F HN 0.425 nan 8.300 nan 0.000 0.477 18 P HA 0.325 nan 4.420 nan 0.000 0.275 18 P C -1.665 175.654 177.300 0.032 0.000 1.266 18 P CA -0.606 62.608 63.100 0.190 0.000 0.793 18 P CB 0.961 32.731 31.700 0.117 0.000 1.074 19 K N 0.996 121.418 120.400 0.037 0.000 2.324 19 K HA 0.336 4.622 4.320 -0.056 0.000 0.253 19 K C -0.314 176.297 176.600 0.018 0.000 0.932 19 K CA -0.779 55.472 56.287 -0.059 0.000 0.799 19 K CB 1.260 33.679 32.500 -0.136 0.000 1.154 19 K HN 0.286 nan 8.250 nan 0.000 0.425 20 N N 2.477 121.157 118.700 -0.033 0.000 2.492 20 N HA 0.060 4.766 4.740 -0.056 0.000 0.260 20 N C 0.522 176.124 175.510 0.153 0.000 1.215 20 N CA 0.214 53.291 53.050 0.044 0.000 0.923 20 N CB 0.720 39.076 38.487 -0.219 0.000 1.092 20 N HN 0.486 nan 8.380 nan 0.000 0.448 21 L N 0.814 122.192 121.223 0.259 0.000 2.488 21 L HA 0.398 4.704 4.340 -0.056 0.000 0.186 21 L C 0.479 177.486 176.870 0.229 0.000 1.124 21 L CA 0.255 55.215 54.840 0.200 0.000 0.838 21 L CB 0.128 42.277 42.059 0.149 0.000 1.107 21 L HN 0.256 nan 8.230 nan 0.000 0.494 22 V N -0.693 119.343 119.914 0.202 0.000 3.204 22 V HA 0.266 4.352 4.120 -0.056 0.000 0.298 22 V C -1.748 174.109 176.094 -0.396 0.000 1.328 22 V CA -0.546 61.728 62.300 -0.043 0.000 1.035 22 V CB 2.435 34.200 31.823 -0.096 0.000 1.095 22 V HN 0.278 nan 8.190 nan 0.000 0.442 23 Q N 3.678 122.951 119.800 -0.880 0.000 2.290 23 Q HA 0.659 4.965 4.340 -0.056 0.000 0.259 23 Q C -0.616 175.013 176.000 -0.617 0.000 0.941 23 Q CA -0.551 54.588 55.803 -1.107 0.000 0.912 23 Q CB 1.571 29.325 28.738 -1.641 0.000 1.244 23 Q HN 0.760 nan 8.270 nan 0.000 0.441 24 I N 0.230 120.474 120.570 -0.544 0.000 2.793 24 I HA 0.731 4.867 4.170 -0.056 0.000 0.313 24 I C -1.124 174.671 176.117 -0.536 0.000 0.998 24 I CA -0.868 60.169 61.300 -0.437 0.000 1.140 24 I CB 1.843 39.634 38.000 -0.348 0.000 1.327 24 I HN 0.554 nan 8.210 nan 0.000 0.491 25 K N 2.567 122.758 120.400 -0.348 0.000 2.569 25 K HA 0.384 4.670 4.320 -0.056 0.000 0.259 25 K C -1.733 174.862 176.600 -0.008 0.000 0.932 25 K CA -0.479 55.679 56.287 -0.216 0.000 0.833 25 K CB 2.044 34.440 32.500 -0.173 0.000 1.340 25 K HN 0.829 nan 8.250 nan 0.000 0.429 26 S N 2.001 117.806 115.700 0.175 0.000 2.437 26 S HA 0.199 4.635 4.470 -0.056 0.000 0.305 26 S C 0.379 175.021 174.600 0.070 0.000 1.109 26 S CA -0.684 57.593 58.200 0.129 0.000 1.099 26 S CB 0.625 63.926 63.200 0.168 0.000 1.004 26 S HN 0.735 nan 8.310 nan 0.000 0.475 27 N N 4.748 123.465 118.700 0.029 0.000 2.501 27 N HA 0.016 4.722 4.740 -0.056 0.000 0.195 27 N C 0.802 176.318 175.510 0.009 0.000 1.213 27 N CA 0.161 53.218 53.050 0.012 0.000 0.864 27 N CB -0.265 38.221 38.487 -0.001 0.000 0.999 27 N HN 0.616 nan 8.380 nan 0.000 0.454 28 R N 0.128 120.636 120.500 0.013 0.000 2.310 28 R HA -0.001 4.305 4.340 -0.056 0.000 0.202 28 R C 0.418 176.712 176.300 -0.011 0.000 0.933 28 R CA 0.622 56.723 56.100 0.001 0.000 1.054 28 R CB 0.011 30.312 30.300 0.001 0.000 0.985 28 R HN 0.383 nan 8.270 nan 0.000 0.489 29 D N 1.069 121.467 120.400 -0.004 0.000 2.392 29 D HA -0.183 4.423 4.640 -0.056 0.000 0.228 29 D C 1.479 177.766 176.300 -0.021 0.000 1.003 29 D CA 0.798 54.785 54.000 -0.022 0.000 0.917 29 D CB 0.058 40.865 40.800 0.012 0.000 0.890 29 D HN 0.167 nan 8.370 nan 0.000 0.532 30 K N 0.838 121.231 120.400 -0.012 0.000 2.076 30 K HA -0.132 4.154 4.320 -0.056 0.000 0.204 30 K C 1.968 178.561 176.600 -0.012 0.000 1.051 30 K CA 1.155 57.436 56.287 -0.011 0.000 0.949 30 K CB 0.072 32.568 32.500 -0.007 0.000 0.726 30 K HN 0.304 nan 8.250 nan 0.000 0.443 31 E N -0.079 120.114 120.200 -0.012 0.000 2.190 31 E HA -0.025 4.292 4.350 -0.056 0.000 0.191 31 E C 0.345 176.938 176.600 -0.011 0.000 0.978 31 E CA 0.828 57.223 56.400 -0.009 0.000 0.839 31 E CB 0.144 29.840 29.700 -0.005 0.000 0.787 31 E HN 0.258 nan 8.360 nan 0.000 0.473 32 T N -1.207 113.335 114.554 -0.020 0.000 2.841 32 T HA 0.428 4.744 4.350 -0.056 0.000 0.296 32 T C -0.835 173.832 174.700 -0.054 0.000 1.166 32 T CA -1.215 60.872 62.100 -0.022 0.000 1.007 32 T CB 2.042 70.904 68.868 -0.009 0.000 1.253 32 T HN -0.057 nan 8.240 nan 0.000 0.511 33 K N 1.272 121.639 120.400 -0.056 0.000 2.383 33 K HA 0.484 4.770 4.320 -0.056 0.000 0.286 33 K C -0.959 175.507 176.600 -0.223 0.000 1.051 33 K CA -0.304 55.894 56.287 -0.148 0.000 0.974 33 K CB -0.214 32.232 32.500 -0.090 0.000 0.968 33 K HN 0.564 nan 8.250 nan 0.000 0.475 34 V N 6.124 125.806 119.914 -0.387 0.000 2.483 34 V HA 0.489 4.575 4.120 -0.056 0.000 0.295 34 V C -0.678 174.948 176.094 -0.780 0.000 1.035 34 V CA -0.682 61.344 62.300 -0.457 0.000 0.896 34 V CB 0.875 32.424 31.823 -0.457 0.000 0.986 34 V HN 0.575 nan 8.190 nan 0.000 0.447 35 F N 3.457 123.177 119.950 -0.383 0.000 2.467 35 F HA 0.619 5.113 4.527 -0.055 0.000 0.336 35 F C -0.370 175.229 175.800 -0.336 0.000 1.123 35 F CA -0.615 57.216 58.000 -0.283 0.000 0.964 35 F CB 1.412 40.349 39.000 -0.105 0.000 1.136 35 F HN 0.353 nan 8.300 nan 0.000 0.447 36 Y N 1.213 121.625 120.300 0.188 0.000 2.334 36 Y HA 0.606 5.129 4.550 -0.046 0.000 0.328 36 Y C 0.379 176.372 175.900 0.156 0.000 1.130 36 Y CA -0.690 57.495 58.100 0.141 0.000 1.163 36 Y CB 1.794 40.303 38.460 0.081 0.000 1.207 36 Y HN 0.576 nan 8.280 nan 0.000 0.471 37 S N 2.777 118.669 115.700 0.320 0.000 2.618 37 S HA 0.883 5.319 4.470 -0.056 0.000 0.277 37 S C -1.101 173.669 174.600 0.284 0.000 1.138 37 S CA -0.987 57.356 58.200 0.238 0.000 0.844 37 S CB 1.687 64.972 63.200 0.140 0.000 1.127 37 S HN 0.659 nan 8.310 nan 0.000 0.474 38 I N -0.811 119.896 120.570 0.228 0.000 2.730 38 I HA 0.858 4.994 4.170 -0.056 0.000 0.298 38 I C -0.545 175.706 176.117 0.224 0.000 1.089 38 I CA -0.800 60.654 61.300 0.258 0.000 1.041 38 I CB 2.299 40.400 38.000 0.168 0.000 1.235 38 I HN 0.861 nan 8.210 nan 0.000 0.423 39 T N 0.727 115.454 114.554 0.290 0.000 2.907 39 T HA 0.963 5.279 4.350 -0.056 0.000 0.290 39 T C 0.025 174.865 174.700 0.233 0.000 1.066 39 T CA -0.409 61.822 62.100 0.220 0.000 1.012 39 T CB 1.589 70.589 68.868 0.220 0.000 1.184 39 T HN 1.946 nan 8.240 nan 0.000 0.522 40 G N 0.407 109.318 108.800 0.185 0.000 2.423 40 G HA2 0.095 4.021 3.960 -0.056 0.000 0.684 40 G HA3 0.095 4.021 3.960 -0.056 0.000 0.684 40 G C -1.293 173.715 174.900 0.180 0.000 1.309 40 G CA -1.157 44.058 45.100 0.192 0.000 0.950 40 G HN 0.926 nan 8.290 nan 0.000 0.587 41 Q N 0.233 120.145 119.800 0.187 0.000 2.271 41 Q HA 0.414 4.720 4.340 -0.056 0.000 0.273 41 Q C 1.315 177.514 176.000 0.332 0.000 1.051 41 Q CA 1.313 57.240 55.803 0.207 0.000 0.901 41 Q CB 0.870 29.708 28.738 0.166 0.000 1.174 41 Q HN 2.301 nan 8.270 nan 0.000 0.385 42 G N 1.316 110.298 108.800 0.304 0.000 2.253 42 G HA2 -0.249 3.677 3.960 -0.056 0.000 0.209 42 G HA3 -0.249 3.677 3.960 -0.056 0.000 0.209 42 G C 0.401 175.449 174.900 0.247 0.000 0.997 42 G CA 0.155 45.459 45.100 0.339 0.000 0.640 42 G HN 0.706 nan 8.290 nan 0.000 0.496 43 A N 0.771 123.716 122.820 0.209 0.000 2.284 43 A HA 0.559 4.845 4.320 -0.056 0.000 0.219 43 A C 1.686 179.339 177.584 0.114 0.000 2.353 43 A CA 1.571 53.708 52.037 0.167 0.000 1.164 43 A CB -0.218 18.883 19.000 0.168 0.000 1.293 43 A HN 0.584 nan 8.150 nan 0.000 0.586 44 D N -0.146 120.318 120.400 0.106 0.000 2.389 44 D HA 0.137 4.743 4.640 -0.056 0.000 0.206 44 D C 0.344 176.685 176.300 0.069 0.000 1.055 44 D CA 0.341 54.385 54.000 0.073 0.000 0.856 44 D CB 0.107 40.941 40.800 0.056 0.000 0.957 44 D HN 0.337 nan 8.370 nan 0.000 0.509 45 K N 0.687 121.141 120.400 0.090 0.000 2.166 45 K HA 0.481 4.767 4.320 -0.056 0.000 0.245 45 K C -2.744 173.912 176.600 0.095 0.000 0.967 45 K CA -2.274 54.062 56.287 0.082 0.000 0.863 45 K CB 1.669 34.220 32.500 0.086 0.000 1.107 45 K HN -0.159 nan 8.250 nan 0.000 0.436 46 P HA 0.001 nan 4.420 nan 0.000 0.265 46 P C -2.478 174.890 177.300 0.113 0.000 1.193 46 P CA -0.848 62.298 63.100 0.077 0.000 0.765 46 P CB -0.166 31.566 31.700 0.053 0.000 0.823 47 P HA 0.028 nan 4.420 nan 0.000 0.276 47 P C -0.388 176.960 177.300 0.080 0.000 1.264 47 P CA 0.142 63.300 63.100 0.096 0.000 0.769 47 P CB 0.389 32.156 31.700 0.111 0.000 0.840 48 V N 3.656 123.600 119.914 0.049 0.000 2.655 48 V HA 0.265 4.351 4.120 -0.056 0.000 0.300 48 V C 1.787 177.888 176.094 0.012 0.000 1.044 48 V CA 1.463 63.788 62.300 0.041 0.000 1.095 48 V CB -0.031 31.810 31.823 0.031 0.000 0.952 48 V HN 1.001 nan 8.190 nan 0.000 0.485 49 G N 3.425 112.237 108.800 0.020 0.000 2.155 49 G HA2 -0.243 3.683 3.960 -0.056 0.000 0.257 49 G HA3 -0.243 3.683 3.960 -0.056 0.000 0.257 49 G C 0.577 175.427 174.900 -0.083 0.000 0.983 49 G CA 0.384 45.479 45.100 -0.008 0.000 0.676 49 G HN 0.664 nan 8.290 nan 0.000 0.528 50 V N -1.077 118.749 119.914 -0.147 0.000 2.358 50 V HA 0.168 4.255 4.120 -0.056 0.000 0.246 50 V C 1.253 176.962 176.094 -0.641 0.000 1.047 50 V CA 1.843 63.889 62.300 -0.424 0.000 1.035 50 V CB -0.407 31.078 31.823 -0.563 0.000 0.658 50 V HN 0.342 nan 8.190 nan 0.000 0.452 51 F N -0.410 119.481 119.950 -0.098 0.000 2.508 51 F HA 0.727 5.226 4.527 -0.046 0.000 0.325 51 F C -0.048 175.749 175.800 -0.005 0.000 1.090 51 F CA -1.180 56.782 58.000 -0.063 0.000 0.945 51 F CB 1.478 40.416 39.000 -0.103 0.000 1.156 51 F HN -0.066 nan 8.300 nan 0.000 0.463 52 I N 0.403 121.097 120.570 0.206 0.000 3.145 52 I HA 0.732 4.868 4.170 -0.056 0.000 0.313 52 I C -1.684 174.532 176.117 0.165 0.000 1.122 52 I CA -1.110 60.282 61.300 0.154 0.000 0.987 52 I CB 2.772 40.839 38.000 0.111 0.000 1.236 52 I HN 0.620 nan 8.210 nan 0.000 0.453 53 I N 1.644 122.306 120.570 0.153 0.000 2.545 53 I HA 0.345 4.481 4.170 -0.056 0.000 0.292 53 I C -0.375 175.848 176.117 0.175 0.000 1.040 53 I CA -0.425 60.970 61.300 0.159 0.000 1.068 53 I CB 2.116 40.203 38.000 0.145 0.000 1.251 53 I HN 0.804 nan 8.210 nan 0.000 0.424 54 E N 6.548 126.865 120.200 0.194 0.000 2.265 54 E HA 0.072 4.388 4.350 -0.056 0.000 0.272 54 E C 1.068 177.811 176.600 0.240 0.000 1.067 54 E CA -0.271 56.249 56.400 0.201 0.000 0.900 54 E CB 0.762 30.594 29.700 0.220 0.000 1.017 54 E HN 0.645 nan 8.360 nan 0.000 0.431 55 R N 3.948 124.594 120.500 0.245 0.000 2.127 55 R HA -0.175 4.131 4.340 -0.056 0.000 0.238 55 R C 0.934 177.428 176.300 0.323 0.000 1.134 55 R CA 1.649 57.938 56.100 0.316 0.000 0.975 55 R CB -0.033 30.462 30.300 0.325 0.000 0.865 55 R HN 0.524 nan 8.270 nan 0.000 0.447 56 E N 0.316 120.656 120.200 0.232 0.000 2.276 56 E HA -0.032 4.284 4.350 -0.056 0.000 0.193 56 E C 1.520 178.222 176.600 0.170 0.000 0.983 56 E CA 1.295 57.749 56.400 0.089 0.000 0.861 56 E CB 0.543 30.270 29.700 0.044 0.000 0.817 56 E HN 0.609 nan 8.360 nan 0.000 0.485 57 T N -3.292 111.391 114.554 0.215 0.000 3.015 57 T HA 0.246 4.562 4.350 -0.056 0.000 0.250 57 T C 1.625 176.331 174.700 0.010 0.000 1.057 57 T CA 0.570 62.781 62.100 0.184 0.000 1.066 57 T CB 0.728 69.790 68.868 0.323 0.000 0.959 57 T HN 0.223 nan 8.240 nan 0.000 0.488 58 G N 0.548 109.334 108.800 -0.022 0.000 2.157 58 G HA2 -0.223 3.703 3.960 -0.056 0.000 0.248 58 G HA3 -0.223 3.703 3.960 -0.056 0.000 0.248 58 G C -0.154 174.567 174.900 -0.299 0.000 0.979 58 G CA -0.259 44.559 45.100 -0.471 0.000 0.650 58 G HN 0.591 nan 8.290 nan 0.000 0.529 59 W N 0.338 121.586 121.300 -0.087 0.000 2.529 59 W HA 0.598 5.241 4.660 -0.028 0.000 0.319 59 W C 0.697 177.205 176.519 -0.018 0.000 1.362 59 W CA -0.666 56.648 57.345 -0.051 0.000 1.348 59 W CB 0.510 29.958 29.460 -0.020 0.000 1.403 59 W HN 0.249 nan 8.180 nan 0.000 0.519 60 L N 5.821 127.157 121.223 0.189 0.000 2.349 60 L HA 0.377 4.684 4.340 -0.056 0.000 0.275 60 L C -0.395 176.617 176.870 0.237 0.000 1.115 60 L CA 0.064 54.998 54.840 0.157 0.000 0.820 60 L CB 0.223 42.307 42.059 0.041 0.000 1.135 60 L HN 0.332 nan 8.230 nan 0.000 0.445 61 K N 3.445 123.983 120.400 0.229 0.000 2.482 61 K HA 0.656 4.943 4.320 -0.056 0.000 0.257 61 K C -1.744 175.015 176.600 0.264 0.000 0.969 61 K CA -0.950 55.468 56.287 0.218 0.000 0.842 61 K CB 2.572 35.164 32.500 0.155 0.000 1.359 61 K HN 0.389 nan 8.250 nan 0.000 0.441 62 V N 1.531 121.573 119.914 0.212 0.000 2.513 62 V HA 0.287 4.373 4.120 -0.056 0.000 0.299 62 V C 0.581 176.721 176.094 0.075 0.000 1.035 62 V CA -0.041 62.291 62.300 0.054 0.000 0.889 62 V CB 1.538 33.393 31.823 0.053 0.000 0.988 62 V HN 1.015 nan 8.190 nan 0.000 0.440 63 T N 2.541 117.042 114.554 -0.088 0.000 3.014 63 T HA 0.355 4.671 4.350 -0.056 0.000 0.250 63 T C 0.407 174.938 174.700 -0.281 0.000 1.060 63 T CA 0.097 62.172 62.100 -0.041 0.000 1.040 63 T CB 0.058 68.875 68.868 -0.085 0.000 0.971 63 T HN 0.714 nan 8.240 nan 0.000 0.497 64 Q N 0.838 120.368 119.800 -0.450 0.000 2.495 64 Q HA 0.544 4.850 4.340 -0.056 0.000 0.287 64 Q C -3.176 172.449 176.000 -0.624 0.000 1.078 64 Q CA -2.832 52.527 55.803 -0.740 0.000 0.793 64 Q CB 1.514 29.999 28.738 -0.423 0.000 1.459 64 Q HN 0.009 nan 8.270 nan 0.000 0.422 65 P HA 0.063 nan 4.420 nan 0.000 0.269 65 P C -0.933 176.314 177.300 -0.089 0.000 1.209 65 P CA 0.201 63.217 63.100 -0.140 0.000 0.776 65 P CB 0.497 32.145 31.700 -0.087 0.000 0.876 66 L N 1.807 123.037 121.223 0.011 0.000 2.358 66 L HA 0.535 4.841 4.340 -0.056 0.000 0.268 66 L C 0.358 177.264 176.870 0.061 0.000 1.032 66 L CA -0.482 54.386 54.840 0.047 0.000 0.805 66 L CB 0.990 43.123 42.059 0.123 0.000 1.253 66 L HN 0.278 nan 8.230 nan 0.000 0.452 67 D N 0.231 120.678 120.400 0.078 0.000 2.421 67 D HA 0.180 4.786 4.640 -0.056 0.000 0.254 67 D C 0.669 177.006 176.300 0.061 0.000 1.238 67 D CA -0.445 53.589 54.000 0.056 0.000 0.919 67 D CB 1.217 42.037 40.800 0.034 0.000 1.152 67 D HN 0.383 nan 8.370 nan 0.000 0.552 68 R N 2.218 122.753 120.500 0.058 0.000 2.117 68 R HA -0.180 4.127 4.340 -0.056 0.000 0.243 68 R C 0.665 176.975 176.300 0.017 0.000 1.143 68 R CA 1.541 57.667 56.100 0.044 0.000 0.968 68 R CB 0.357 30.681 30.300 0.040 0.000 0.863 68 R HN 0.323 nan 8.270 nan 0.000 0.444 69 E N -0.641 119.568 120.200 0.014 0.000 2.418 69 E HA -0.029 4.287 4.350 -0.056 0.000 0.197 69 E C 1.296 177.895 176.600 -0.002 0.000 1.026 69 E CA 0.894 57.296 56.400 0.004 0.000 0.862 69 E CB 0.241 29.944 29.700 0.005 0.000 0.799 69 E HN 0.435 nan 8.360 nan 0.000 0.518 70 A N 0.026 122.848 122.820 0.003 0.000 1.881 70 A HA 0.254 4.540 4.320 -0.056 0.000 0.210 70 A C 0.738 178.303 177.584 -0.032 0.000 1.239 70 A CA 0.492 52.527 52.037 -0.004 0.000 0.629 70 A CB 0.474 19.482 19.000 0.014 0.000 0.906 70 A HN 0.135 nan 8.150 nan 0.000 0.460 71 I N -1.594 118.948 120.570 -0.047 0.000 2.548 71 I HA 0.431 4.567 4.170 -0.056 0.000 0.287 71 I C 0.493 176.530 176.117 -0.133 0.000 1.103 71 I CA -0.344 60.858 61.300 -0.162 0.000 1.049 71 I CB 2.271 40.060 38.000 -0.351 0.000 1.232 71 I HN 0.183 nan 8.210 nan 0.000 0.429 72 A N 5.181 127.925 122.820 -0.126 0.000 2.197 72 A HA 0.246 4.532 4.320 -0.056 0.000 0.210 72 A C 0.639 178.194 177.584 -0.048 0.000 1.180 72 A CA 0.539 52.547 52.037 -0.048 0.000 0.846 72 A CB 0.345 19.326 19.000 -0.031 0.000 0.884 72 A HN 0.656 nan 8.150 nan 0.000 0.487 73 K N -0.674 119.633 120.400 -0.155 0.000 2.535 73 K HA 0.539 4.825 4.320 -0.056 0.000 0.251 73 K C -2.131 174.334 176.600 -0.226 0.000 0.942 73 K CA -0.536 55.693 56.287 -0.096 0.000 0.798 73 K CB 1.181 33.651 32.500 -0.049 0.000 1.267 73 K HN 0.141 nan 8.250 nan 0.000 0.434 74 Y N 3.569 123.882 120.300 0.020 0.000 2.409 74 Y HA 0.489 5.004 4.550 -0.059 0.000 0.339 74 Y C -0.018 175.848 175.900 -0.057 0.000 1.033 74 Y CA -1.066 57.038 58.100 0.008 0.000 1.094 74 Y CB 1.537 40.000 38.460 0.005 0.000 1.210 74 Y HN 0.281 nan 8.280 nan 0.000 0.456 75 I N 5.403 126.045 120.570 0.120 0.000 2.411 75 I HA 0.378 4.514 4.170 -0.056 0.000 0.284 75 I C -0.645 175.506 176.117 0.056 0.000 1.012 75 I CA -0.595 60.724 61.300 0.033 0.000 1.119 75 I CB 0.731 38.760 38.000 0.048 0.000 1.261 75 I HN 0.525 nan 8.210 nan 0.000 0.448 76 L N 5.869 127.058 121.223 -0.057 0.000 2.303 76 L HA 0.571 4.877 4.340 -0.056 0.000 0.266 76 L C -1.263 175.531 176.870 -0.126 0.000 1.011 76 L CA -1.001 53.843 54.840 0.008 0.000 0.818 76 L CB 2.065 44.098 42.059 -0.044 0.000 1.326 76 L HN 0.296 nan 8.230 nan 0.000 0.435 77 Y N -0.249 120.069 120.300 0.031 0.000 2.391 77 Y HA 0.362 4.886 4.550 -0.045 0.000 0.341 77 Y C 0.185 176.075 175.900 -0.017 0.000 0.965 77 Y CA -0.623 57.461 58.100 -0.026 0.000 1.067 77 Y CB 2.406 40.847 38.460 -0.033 0.000 1.199 77 Y HN 0.550 nan 8.280 nan 0.000 0.450 78 S N 3.003 118.708 115.700 0.009 0.000 2.578 78 S HA 0.574 5.010 4.470 -0.056 0.000 0.283 78 S C -0.991 173.556 174.600 -0.089 0.000 1.195 78 S CA -0.664 57.570 58.200 0.058 0.000 1.050 78 S CB 0.943 64.161 63.200 0.030 0.000 1.012 78 S HN 0.688 nan 8.310 nan 0.000 0.511 79 H N 0.185 119.354 119.070 0.165 0.000 2.747 79 H HA 0.714 5.239 4.556 -0.051 0.000 0.371 79 H C -0.774 174.648 175.328 0.156 0.000 1.161 79 H CA -0.892 55.241 56.048 0.141 0.000 1.167 79 H CB 2.174 31.999 29.762 0.106 0.000 1.732 79 H HN 0.922 nan 8.280 nan 0.000 0.544 80 A N 2.278 125.215 122.820 0.195 0.000 2.357 80 A HA 0.542 4.828 4.320 -0.056 0.000 0.295 80 A C -1.036 176.564 177.584 0.027 0.000 1.121 80 A CA -0.540 51.526 52.037 0.049 0.000 0.742 80 A CB 0.929 19.957 19.000 0.046 0.000 1.181 80 A HN 0.329 nan 8.150 nan 0.000 0.454 81 V N 2.673 122.589 119.914 0.003 0.000 2.531 81 V HA 0.524 4.610 4.120 -0.056 0.000 0.301 81 V C 0.677 176.819 176.094 0.080 0.000 1.034 81 V CA -0.336 61.992 62.300 0.047 0.000 0.865 81 V CB 1.839 33.699 31.823 0.061 0.000 0.995 81 V HN 1.138 nan 8.190 nan 0.000 0.424 82 S N 2.913 118.650 115.700 0.062 0.000 2.596 82 S HA 0.108 4.544 4.470 -0.056 0.000 0.260 82 S C 1.538 176.245 174.600 0.177 0.000 1.336 82 S CA 0.197 58.452 58.200 0.091 0.000 0.993 82 S CB 1.099 64.325 63.200 0.043 0.000 0.923 82 S HN 1.175 nan 8.310 nan 0.000 0.567 83 S N 0.714 116.556 115.700 0.237 0.000 2.442 83 S HA -0.171 4.265 4.470 -0.056 0.000 0.236 83 S C 1.185 175.826 174.600 0.068 0.000 1.007 83 S CA 1.297 59.634 58.200 0.230 0.000 0.965 83 S CB -1.047 62.323 63.200 0.284 0.000 0.773 83 S HN 0.819 nan 8.310 nan 0.000 0.504 84 N N 0.894 119.626 118.700 0.054 0.000 2.467 84 N HA 0.264 4.970 4.740 -0.056 0.000 0.184 84 N C 0.853 176.367 175.510 0.008 0.000 1.106 84 N CA 0.292 53.355 53.050 0.022 0.000 0.892 84 N CB 0.116 38.616 38.487 0.021 0.000 0.969 84 N HN 0.653 nan 8.380 nan 0.000 0.454 85 G N 1.801 110.607 108.800 0.011 0.000 2.131 85 G HA2 -0.227 3.699 3.960 -0.056 0.000 0.201 85 G HA3 -0.227 3.699 3.960 -0.056 0.000 0.201 85 G C -0.349 174.555 174.900 0.006 0.000 1.000 85 G CA -0.097 45.001 45.100 -0.003 0.000 0.680 85 G HN 0.539 nan 8.290 nan 0.000 0.514 86 E N -0.160 120.051 120.200 0.017 0.000 2.195 86 E HA 0.758 5.075 4.350 -0.056 0.000 0.271 86 E C 0.264 176.880 176.600 0.027 0.000 0.923 86 E CA -0.555 55.857 56.400 0.019 0.000 0.790 86 E CB 1.899 31.608 29.700 0.016 0.000 1.155 86 E HN 0.944 nan 8.360 nan 0.000 0.402 87 A N 2.552 125.392 122.820 0.033 0.000 2.451 87 A HA 0.257 4.543 4.320 -0.056 0.000 0.266 87 A C 0.824 178.430 177.584 0.036 0.000 1.119 87 A CA -0.297 51.770 52.037 0.049 0.000 0.786 87 A CB 0.211 19.252 19.000 0.068 0.000 1.061 87 A HN 0.804 nan 8.150 nan 0.000 0.503 88 V N -0.890 119.043 119.914 0.031 0.000 3.621 88 V HA 0.327 4.413 4.120 -0.056 0.000 0.285 88 V C 0.113 176.222 176.094 0.026 0.000 1.346 88 V CA 0.175 62.487 62.300 0.021 0.000 1.104 88 V CB -0.710 31.116 31.823 0.006 0.000 0.913 88 V HN 0.665 nan 8.190 nan 0.000 0.432 89 E N 0.376 120.599 120.200 0.038 0.000 2.383 89 E HA 0.430 4.746 4.350 -0.056 0.000 0.275 89 E C -1.546 175.075 176.600 0.034 0.000 0.918 89 E CA -0.645 55.777 56.400 0.036 0.000 0.764 89 E CB 1.921 31.648 29.700 0.046 0.000 1.252 89 E HN 0.217 nan 8.360 nan 0.000 0.449 90 D N 2.138 122.552 120.400 0.024 0.000 2.389 90 D HA 0.220 4.826 4.640 -0.056 0.000 0.247 90 D C -2.111 174.187 176.300 -0.002 0.000 1.128 90 D CA -1.138 52.872 54.000 0.017 0.000 0.884 90 D CB 0.206 41.017 40.800 0.019 0.000 1.194 90 D HN -0.046 nan 8.370 nan 0.000 0.441 91 P HA 0.008 nan 4.420 nan 0.000 0.264 91 P C -0.276 177.057 177.300 0.054 0.000 1.183 91 P CA 0.131 63.145 63.100 -0.143 0.000 0.763 91 P CB 0.454 31.976 31.700 -0.297 0.000 0.807 92 M N 2.221 121.827 119.600 0.009 0.000 2.205 92 M HA 0.224 4.670 4.480 -0.056 0.000 0.344 92 M C 0.112 176.276 176.300 -0.226 0.000 1.085 92 M CA -0.663 54.616 55.300 -0.035 0.000 1.001 92 M CB 1.080 33.642 32.600 -0.063 0.000 1.626 92 M HN 0.294 nan 8.290 nan 0.000 0.442 93 E N 4.773 124.728 120.200 -0.409 0.000 2.384 93 E HA 0.268 4.584 4.350 -0.056 0.000 0.266 93 E C -1.502 174.827 176.600 -0.453 0.000 1.012 93 E CA 0.009 55.891 56.400 -0.865 0.000 0.901 93 E CB 0.747 30.059 29.700 -0.645 0.000 0.967 93 E HN 0.700 nan 8.360 nan 0.000 0.435 94 I N 4.578 124.886 120.570 -0.436 0.000 2.478 94 I HA 0.218 4.355 4.170 -0.056 0.000 0.287 94 I C -0.909 175.078 176.117 -0.218 0.000 1.042 94 I CA -0.977 60.166 61.300 -0.261 0.000 1.067 94 I CB 1.974 39.840 38.000 -0.223 0.000 1.233 94 I HN 0.270 nan 8.210 nan 0.000 0.431 95 V N 7.212 127.031 119.914 -0.158 0.000 2.435 95 V HA 0.519 4.605 4.120 -0.056 0.000 0.290 95 V C -0.079 175.961 176.094 -0.089 0.000 1.030 95 V CA -0.456 61.780 62.300 -0.105 0.000 0.881 95 V CB 2.032 33.811 31.823 -0.073 0.000 0.983 95 V HN 0.463 nan 8.190 nan 0.000 0.445 96 I N 4.069 124.606 120.570 -0.054 0.000 2.447 96 I HA 0.465 4.601 4.170 -0.056 0.000 0.287 96 I C 0.144 176.318 176.117 0.095 0.000 1.023 96 I CA -0.353 60.934 61.300 -0.021 0.000 1.083 96 I CB 2.333 40.236 38.000 -0.161 0.000 1.245 96 I HN 0.716 nan 8.210 nan 0.000 0.434 97 T N 2.999 117.601 114.554 0.080 0.000 2.859 97 T HA 0.670 4.986 4.350 -0.056 0.000 0.281 97 T C -0.416 174.361 174.700 0.128 0.000 1.005 97 T CA -0.732 61.422 62.100 0.091 0.000 1.025 97 T CB 1.865 70.760 68.868 0.045 0.000 0.977 97 T HN 0.185 nan 8.240 nan 0.000 0.458 98 V N 4.050 124.045 119.914 0.136 0.000 2.370 98 V HA 0.487 4.573 4.120 -0.056 0.000 0.279 98 V C 1.033 177.179 176.094 0.088 0.000 1.029 98 V CA -0.769 61.619 62.300 0.147 0.000 0.870 98 V CB 1.035 32.968 31.823 0.184 0.000 0.984 98 V HN 1.215 nan 8.190 nan 0.000 0.451 99 T N 0.679 115.281 114.554 0.079 0.000 2.913 99 T HA 0.435 4.751 4.350 -0.056 0.000 0.287 99 T C -0.355 174.374 174.700 0.048 0.000 1.008 99 T CA -0.700 61.431 62.100 0.053 0.000 1.067 99 T CB 1.571 70.467 68.868 0.046 0.000 0.996 99 T HN 0.595 nan 8.240 nan 0.000 0.513 100 D N 0.630 121.049 120.400 0.032 0.000 2.304 100 D HA 0.293 4.899 4.640 -0.056 0.000 0.247 100 D C -0.336 175.981 176.300 0.029 0.000 1.089 100 D CA -0.128 53.888 54.000 0.027 0.000 0.910 100 D CB 0.695 41.503 40.800 0.012 0.000 1.199 100 D HN 0.393 nan 8.370 nan 0.000 0.426 101 Q N 1.584 121.401 119.800 0.028 0.000 2.423 101 Q HA 0.248 4.554 4.340 -0.056 0.000 0.278 101 Q C -0.922 175.091 176.000 0.021 0.000 1.097 101 Q CA -0.867 54.952 55.803 0.027 0.000 0.809 101 Q CB 1.585 30.342 28.738 0.031 0.000 1.391 101 Q HN 0.405 nan 8.270 nan 0.000 0.428 102 N N 2.328 121.040 118.700 0.021 0.000 2.819 102 N HA -0.025 4.681 4.740 -0.056 0.000 0.284 102 N C -0.543 174.974 175.510 0.012 0.000 1.196 102 N CA 0.185 53.244 53.050 0.016 0.000 1.114 102 N CB 0.101 38.599 38.487 0.018 0.000 1.437 102 N HN 0.423 nan 8.380 nan 0.000 0.518 103 D N -0.295 120.111 120.400 0.011 0.000 2.513 103 D HA 0.087 4.693 4.640 -0.056 0.000 0.222 103 D C -0.628 175.676 176.300 0.006 0.000 1.210 103 D CA -0.176 53.830 54.000 0.011 0.000 0.825 103 D CB -0.278 40.532 40.800 0.015 0.000 1.037 103 D HN 0.125 nan 8.370 nan 0.000 0.506 104 N N 1.320 120.021 118.700 0.002 0.000 2.372 104 N HA 0.239 4.945 4.740 -0.056 0.000 0.285 104 N C -0.365 175.138 175.510 -0.011 0.000 1.008 104 N CA -0.523 52.525 53.050 -0.003 0.000 0.880 104 N CB 2.611 41.095 38.487 -0.004 0.000 1.239 104 N HN 0.241 nan 8.380 nan 0.000 0.484 105 R N 1.443 121.936 120.500 -0.011 0.000 2.500 105 R HA 0.547 4.853 4.340 -0.056 0.000 0.275 105 R C -2.603 173.674 176.300 -0.039 0.000 1.051 105 R CA -1.229 54.858 56.100 -0.021 0.000 1.088 105 R CB 0.056 30.351 30.300 -0.009 0.000 1.063 105 R HN 0.156 nan 8.270 nan 0.000 0.511 106 P HA 0.002 nan 4.420 nan 0.000 0.269 106 P C -1.211 176.025 177.300 -0.106 0.000 1.217 106 P CA 0.017 63.042 63.100 -0.125 0.000 0.783 106 P CB 0.505 32.073 31.700 -0.220 0.000 0.898 107 E N 0.813 120.948 120.200 -0.108 0.000 2.263 107 E HA 0.333 4.649 4.350 -0.056 0.000 0.268 107 E C -0.862 175.727 176.600 -0.018 0.000 0.884 107 E CA -0.583 55.804 56.400 -0.020 0.000 0.766 107 E CB 0.939 30.658 29.700 0.031 0.000 1.196 107 E HN 0.243 nan 8.360 nan 0.000 0.416 108 F N 1.435 121.473 119.950 0.147 0.000 2.518 108 F HA -0.028 4.465 4.527 -0.056 0.000 0.359 108 F C 2.211 178.131 175.800 0.201 0.000 1.118 108 F CA 0.458 58.612 58.000 0.257 0.000 1.287 108 F CB 0.811 40.035 39.000 0.373 0.000 1.132 108 F HN 0.518 nan 8.300 nan 0.000 0.587 109 T N -1.000 113.821 114.554 0.445 0.000 3.072 109 T HA 0.016 4.332 4.350 -0.056 0.000 0.266 109 T C 0.119 174.854 174.700 0.057 0.000 1.127 109 T CA 0.541 62.773 62.100 0.220 0.000 1.107 109 T CB -0.468 68.531 68.868 0.217 0.000 0.910 109 T HN 0.679 nan 8.240 nan 0.000 0.513 110 Q N -1.210 118.545 119.800 -0.074 0.000 2.534 110 Q HA 0.490 4.796 4.340 -0.056 0.000 0.290 110 Q C -0.008 175.800 176.000 -0.320 0.000 0.991 110 Q CA -0.937 54.662 55.803 -0.339 0.000 0.783 110 Q CB 1.454 29.824 28.738 -0.614 0.000 1.470 110 Q HN 0.102 nan 8.270 nan 0.000 0.406 111 E N -0.141 119.923 120.200 -0.226 0.000 2.170 111 E HA 0.086 4.403 4.350 -0.056 0.000 0.191 111 E C -0.377 176.129 176.600 -0.158 0.000 0.981 111 E CA 0.595 56.925 56.400 -0.116 0.000 0.830 111 E CB 0.768 30.429 29.700 -0.064 0.000 0.775 111 E HN 0.365 nan 8.360 nan 0.000 0.470 112 V N 1.411 121.169 119.914 -0.260 0.000 2.524 112 V HA 0.278 4.364 4.120 -0.056 0.000 0.297 112 V C -0.999 174.926 176.094 -0.281 0.000 1.035 112 V CA -0.704 61.492 62.300 -0.172 0.000 0.867 112 V CB 1.130 32.895 31.823 -0.097 0.000 1.004 112 V HN 0.024 nan 8.190 nan 0.000 0.426 113 F N 2.167 122.067 119.950 -0.082 0.000 2.399 113 F HA 0.592 5.085 4.527 -0.057 0.000 0.334 113 F C 0.713 176.473 175.800 -0.066 0.000 1.097 113 F CA -0.436 57.524 58.000 -0.067 0.000 1.076 113 F CB 1.347 40.297 39.000 -0.083 0.000 1.162 113 F HN 0.432 nan 8.300 nan 0.000 0.495 114 E N 0.802 121.067 120.200 0.109 0.000 2.212 114 E HA 0.712 5.028 4.350 -0.056 0.000 0.268 114 E C -0.258 176.366 176.600 0.040 0.000 0.902 114 E CA -0.825 55.604 56.400 0.048 0.000 0.779 114 E CB 2.297 32.008 29.700 0.019 0.000 1.172 114 E HN 0.807 nan 8.360 nan 0.000 0.409 115 G N 0.462 109.267 108.800 0.008 0.000 2.708 115 G HA2 0.600 4.526 3.960 -0.056 0.000 0.289 115 G HA3 0.600 4.526 3.960 -0.056 0.000 0.289 115 G C -1.210 173.691 174.900 0.001 0.000 1.416 115 G CA -0.621 44.476 45.100 -0.006 0.000 0.829 115 G HN 0.472 nan 8.290 nan 0.000 0.480 116 S N -2.111 113.596 115.700 0.011 0.000 2.588 116 S HA 0.820 5.256 4.470 -0.056 0.000 0.275 116 S C -1.521 173.110 174.600 0.050 0.000 1.130 116 S CA -0.810 57.413 58.200 0.037 0.000 0.855 116 S CB 1.933 65.156 63.200 0.038 0.000 1.116 116 S HN 1.870 nan 8.310 nan 0.000 0.472 117 V N 0.841 120.806 119.914 0.086 0.000 2.851 117 V HA 0.794 4.880 4.120 -0.056 0.000 0.307 117 V C -0.129 176.024 176.094 0.099 0.000 1.129 117 V CA -0.291 62.069 62.300 0.100 0.000 0.932 117 V CB 1.545 33.462 31.823 0.157 0.000 1.024 117 V HN 1.693 nan 8.190 nan 0.000 0.426 118 A N 4.197 127.061 122.820 0.075 0.000 2.511 118 A HA 0.338 4.624 4.320 -0.056 0.000 0.242 118 A C 1.147 178.775 177.584 0.073 0.000 1.069 118 A CA 0.582 52.657 52.037 0.064 0.000 0.763 118 A CB 0.153 19.180 19.000 0.046 0.000 1.001 118 A HN 1.252 nan 8.150 nan 0.000 0.498 119 E N 2.650 122.894 120.200 0.073 0.000 2.209 119 E HA -0.137 4.179 4.350 -0.056 0.000 0.196 119 E C 1.198 177.830 176.600 0.054 0.000 0.993 119 E CA 1.271 57.717 56.400 0.077 0.000 0.819 119 E CB -0.197 29.548 29.700 0.075 0.000 0.745 119 E HN 0.657 nan 8.360 nan 0.000 0.477 120 G N 0.869 109.694 108.800 0.042 0.000 3.042 120 G HA2 0.307 4.233 3.960 -0.056 0.000 0.212 120 G HA3 0.307 4.233 3.960 -0.056 0.000 0.212 120 G C 0.486 175.401 174.900 0.024 0.000 1.166 120 G CA 0.034 45.152 45.100 0.030 0.000 0.767 120 G HN 0.424 nan 8.290 nan 0.000 0.546 121 A N 0.775 123.613 122.820 0.031 0.000 2.546 121 A HA 0.436 4.722 4.320 -0.056 0.000 0.243 121 A C 0.906 178.497 177.584 0.012 0.000 1.063 121 A CA -0.016 52.037 52.037 0.026 0.000 0.757 121 A CB 0.057 19.082 19.000 0.041 0.000 0.991 121 A HN 1.020 nan 8.150 nan 0.000 0.503 122 V N 1.076 120.995 119.914 0.007 0.000 2.843 122 V HA 0.357 4.443 4.120 -0.056 0.000 0.305 122 V C -2.428 173.660 176.094 -0.010 0.000 1.065 122 V CA -1.926 60.373 62.300 -0.003 0.000 1.116 122 V CB -0.044 31.778 31.823 -0.002 0.000 0.968 122 V HN 0.719 nan 8.190 nan 0.000 0.487 123 P HA 0.293 nan 4.420 nan 0.000 0.264 123 P C 0.987 178.276 177.300 -0.019 0.000 1.183 123 P CA 1.804 64.883 63.100 -0.034 0.000 0.763 123 P CB 0.646 32.318 31.700 -0.046 0.000 0.807 124 G N 1.576 110.369 108.800 -0.012 0.000 2.259 124 G HA2 -0.201 3.725 3.960 -0.056 0.000 0.217 124 G HA3 -0.201 3.725 3.960 -0.056 0.000 0.217 124 G C 0.296 175.202 174.900 0.009 0.000 1.001 124 G CA -0.147 44.952 45.100 -0.002 0.000 0.627 124 G HN 0.582 nan 8.290 nan 0.000 0.501 125 T N 2.741 117.304 114.554 0.015 0.000 2.867 125 T HA 0.436 4.752 4.350 -0.056 0.000 0.297 125 T C 0.686 175.407 174.700 0.035 0.000 0.989 125 T CA 0.895 63.009 62.100 0.024 0.000 1.159 125 T CB 1.085 69.971 68.868 0.030 0.000 0.928 125 T HN 0.353 nan 8.240 nan 0.000 0.538 126 S N 2.744 118.458 115.700 0.022 0.000 2.505 126 S HA 0.171 4.607 4.470 -0.056 0.000 0.276 126 S C 1.294 175.905 174.600 0.017 0.000 1.274 126 S CA -0.849 57.361 58.200 0.015 0.000 1.053 126 S CB 1.084 64.284 63.200 -0.000 0.000 0.919 126 S HN 0.539 nan 8.310 nan 0.000 0.490 127 V N 3.612 123.533 119.914 0.011 0.000 2.690 127 V HA 0.289 4.375 4.120 -0.056 0.000 0.240 127 V C 0.477 176.551 176.094 -0.033 0.000 1.078 127 V CA 0.908 63.209 62.300 0.001 0.000 1.102 127 V CB -0.302 31.517 31.823 -0.008 0.000 0.800 127 V HN 0.917 nan 8.190 nan 0.000 0.479 128 M N -1.359 118.202 119.600 -0.064 0.000 3.147 128 M HA 0.525 4.971 4.480 -0.056 0.000 0.276 128 M C -1.536 174.696 176.300 -0.114 0.000 1.211 128 M CA -0.827 54.429 55.300 -0.073 0.000 0.820 128 M CB 2.378 34.931 32.600 -0.080 0.000 1.621 128 M HN -0.131 nan 8.290 nan 0.000 0.507 129 K N 1.824 122.148 120.400 -0.127 0.000 2.443 129 K HA 0.704 4.990 4.320 -0.056 0.000 0.252 129 K C -1.376 175.015 176.600 -0.349 0.000 0.933 129 K CA -0.735 55.428 56.287 -0.206 0.000 0.792 129 K CB 2.499 34.914 32.500 -0.142 0.000 1.185 129 K HN 0.747 nan 8.250 nan 0.000 0.425 130 V N -0.042 119.541 119.914 -0.553 0.000 2.713 130 V HA 0.725 4.811 4.120 -0.056 0.000 0.307 130 V C -0.609 175.153 176.094 -0.553 0.000 1.052 130 V CA -0.416 61.305 62.300 -0.965 0.000 0.967 130 V CB 1.600 32.872 31.823 -0.918 0.000 1.019 130 V HN 0.709 nan 8.190 nan 0.000 0.459 131 S N 1.850 117.410 115.700 -0.234 0.000 2.575 131 S HA 0.887 5.323 4.470 -0.056 0.000 0.278 131 S C -0.337 174.461 174.600 0.331 0.000 1.139 131 S CA -0.106 58.164 58.200 0.117 0.000 0.954 131 S CB 1.533 64.816 63.200 0.138 0.000 1.054 131 S HN 1.574 nan 8.310 nan 0.000 0.483 132 A N 2.036 124.983 122.820 0.211 0.000 2.413 132 A HA 0.947 5.233 4.320 -0.056 0.000 0.307 132 A C -0.090 177.481 177.584 -0.021 0.000 1.087 132 A CA -0.838 51.159 52.037 -0.068 0.000 0.750 132 A CB 1.329 19.970 19.000 -0.598 0.000 1.296 132 A HN 0.793 nan 8.150 nan 0.000 0.423 133 T N -1.266 113.263 114.554 -0.041 0.000 2.942 133 T HA 0.751 5.067 4.350 -0.056 0.000 0.289 133 T C -1.266 173.400 174.700 -0.057 0.000 1.044 133 T CA -0.622 61.463 62.100 -0.025 0.000 1.023 133 T CB 1.990 70.864 68.868 0.009 0.000 1.123 133 T HN 0.556 nan 8.240 nan 0.000 0.512 134 D N -0.283 120.091 120.400 -0.043 0.000 2.855 134 D HA 0.451 5.058 4.640 -0.056 0.000 0.241 134 D C 0.564 176.850 176.300 -0.024 0.000 1.277 134 D CA -0.644 53.330 54.000 -0.044 0.000 0.918 134 D CB 2.159 42.923 40.800 -0.059 0.000 1.462 134 D HN 0.671 nan 8.370 nan 0.000 0.559 135 A N 3.602 126.412 122.820 -0.017 0.000 2.168 135 A HA 0.011 4.297 4.320 -0.056 0.000 0.215 135 A C 0.816 178.394 177.584 -0.009 0.000 1.152 135 A CA 0.637 52.668 52.037 -0.010 0.000 0.716 135 A CB 0.027 19.024 19.000 -0.005 0.000 0.794 135 A HN 0.529 nan 8.150 nan 0.000 0.465 136 D N 0.202 120.595 120.400 -0.011 0.000 2.380 136 D HA 0.147 4.753 4.640 -0.056 0.000 0.254 136 D C -0.394 175.898 176.300 -0.014 0.000 1.288 136 D CA -0.129 53.866 54.000 -0.008 0.000 1.008 136 D CB 0.184 40.981 40.800 -0.005 0.000 1.099 136 D HN 0.127 nan 8.370 nan 0.000 0.537 137 D N 0.225 120.616 120.400 -0.015 0.000 2.393 137 D HA 0.016 4.622 4.640 -0.056 0.000 0.232 137 D C 0.241 176.515 176.300 -0.045 0.000 1.192 137 D CA -0.200 53.785 54.000 -0.025 0.000 0.882 137 D CB 0.526 41.313 40.800 -0.021 0.000 1.038 137 D HN 0.098 nan 8.370 nan 0.000 0.499 138 D N 2.504 122.877 120.400 -0.045 0.000 2.347 138 D HA -0.065 4.541 4.640 -0.056 0.000 0.213 138 D C 1.630 177.878 176.300 -0.086 0.000 0.985 138 D CA 0.396 54.359 54.000 -0.060 0.000 0.879 138 D CB 0.578 41.355 40.800 -0.038 0.000 0.919 138 D HN 0.247 nan 8.370 nan 0.000 0.526 139 V N 0.576 120.447 119.914 -0.072 0.000 2.379 139 V HA -0.029 4.057 4.120 -0.056 0.000 0.243 139 V C 1.631 177.663 176.094 -0.104 0.000 1.035 139 V CA 1.217 63.471 62.300 -0.076 0.000 1.035 139 V CB -0.219 31.575 31.823 -0.049 0.000 0.673 139 V HN 0.247 nan 8.190 nan 0.000 0.457 140 N N -0.138 118.504 118.700 -0.097 0.000 2.220 140 N HA 0.081 4.787 4.740 -0.056 0.000 0.195 140 N C 0.678 176.107 175.510 -0.135 0.000 1.123 140 N CA 0.822 53.813 53.050 -0.099 0.000 0.874 140 N CB 1.144 39.599 38.487 -0.052 0.000 0.995 140 N HN 0.672 nan 8.380 nan 0.000 0.498 141 T N -3.265 111.185 114.554 -0.174 0.000 2.778 141 T HA 0.385 4.701 4.350 -0.056 0.000 0.293 141 T C -0.513 174.009 174.700 -0.297 0.000 1.144 141 T CA -0.547 61.447 62.100 -0.178 0.000 1.010 141 T CB 0.869 69.710 68.868 -0.046 0.000 1.325 141 T HN -0.087 nan 8.240 nan 0.000 0.515 142 Y N 0.557 120.851 120.300 -0.010 0.000 2.571 142 Y HA 0.361 4.878 4.550 -0.056 0.000 0.275 142 Y C 1.890 177.776 175.900 -0.024 0.000 1.179 142 Y CA -0.722 57.367 58.100 -0.018 0.000 1.242 142 Y CB -0.224 38.226 38.460 -0.017 0.000 1.126 142 Y HN 0.518 nan 8.280 nan 0.000 0.524 143 N N 0.478 119.220 118.700 0.071 0.000 2.512 143 N HA -0.022 4.684 4.740 -0.056 0.000 0.183 143 N C 1.270 176.788 175.510 0.012 0.000 1.073 143 N CA 0.947 54.020 53.050 0.039 0.000 0.911 143 N CB 0.229 38.728 38.487 0.020 0.000 0.964 143 N HN 0.328 nan 8.380 nan 0.000 0.447 144 A N -0.780 122.043 122.820 0.006 0.000 2.609 144 A HA 0.561 4.847 4.320 -0.056 0.000 0.286 144 A C 0.370 177.945 177.584 -0.014 0.000 1.138 144 A CA -0.348 51.679 52.037 -0.018 0.000 0.960 144 A CB 0.222 19.207 19.000 -0.025 0.000 1.208 144 A HN 0.098 nan 8.150 nan 0.000 0.541 145 A N 0.987 123.826 122.820 0.031 0.000 2.437 145 A HA 0.600 4.886 4.320 -0.056 0.000 0.303 145 A C -0.075 177.494 177.584 -0.024 0.000 1.324 145 A CA -0.035 52.034 52.037 0.053 0.000 0.983 145 A CB -0.601 18.529 19.000 0.215 0.000 1.142 145 A HN 0.435 nan 8.150 nan 0.000 0.541 146 I N 2.250 122.761 120.570 -0.099 0.000 2.365 146 I HA 0.424 4.560 4.170 -0.056 0.000 0.291 146 I C 0.714 176.664 176.117 -0.278 0.000 1.004 146 I CA -0.019 61.130 61.300 -0.252 0.000 1.311 146 I CB 1.694 39.442 38.000 -0.420 0.000 1.401 146 I HN 0.643 nan 8.210 nan 0.000 0.491 147 A N 6.741 129.392 122.820 -0.281 0.000 2.318 147 A HA 0.658 4.945 4.320 -0.056 0.000 0.324 147 A C -1.311 176.122 177.584 -0.252 0.000 1.170 147 A CA -0.351 51.577 52.037 -0.183 0.000 0.810 147 A CB 0.452 19.407 19.000 -0.075 0.000 1.198 147 A HN 0.574 nan 8.150 nan 0.000 0.484 148 Y N 1.248 121.553 120.300 0.010 0.000 2.323 148 Y HA 0.562 5.078 4.550 -0.056 0.000 0.331 148 Y C 1.109 177.033 175.900 0.040 0.000 1.092 148 Y CA 0.158 58.282 58.100 0.040 0.000 1.150 148 Y CB 2.089 40.572 38.460 0.039 0.000 1.200 148 Y HN 0.762 nan 8.280 nan 0.000 0.472 149 T N 0.267 114.944 114.554 0.205 0.000 2.883 149 T HA 0.697 5.014 4.350 -0.056 0.000 0.296 149 T C -0.857 173.914 174.700 0.117 0.000 1.117 149 T CA -0.902 61.275 62.100 0.127 0.000 1.006 149 T CB 1.493 70.410 68.868 0.081 0.000 1.191 149 T HN 0.434 nan 8.240 nan 0.000 0.508 150 I N 2.310 122.926 120.570 0.077 0.000 2.321 150 I HA 0.262 4.398 4.170 -0.056 0.000 0.291 150 I C 0.972 177.121 176.117 0.052 0.000 0.998 150 I CA -0.793 60.541 61.300 0.056 0.000 1.227 150 I CB 1.804 39.833 38.000 0.048 0.000 1.368 150 I HN 0.520 nan 8.210 nan 0.000 0.466 151 V N 3.998 123.941 119.914 0.048 0.000 2.500 151 V HA -0.007 4.079 4.120 -0.056 0.000 0.243 151 V C 0.777 176.894 176.094 0.038 0.000 1.039 151 V CA 1.060 63.387 62.300 0.043 0.000 1.053 151 V CB -0.071 31.779 31.823 0.044 0.000 0.695 151 V HN 0.885 nan 8.190 nan 0.000 0.463 152 S N -1.032 114.691 115.700 0.039 0.000 2.588 152 S HA 0.597 5.033 4.470 -0.056 0.000 0.269 152 S C -1.195 173.439 174.600 0.057 0.000 1.157 152 S CA -0.697 57.529 58.200 0.043 0.000 0.824 152 S CB 2.578 65.800 63.200 0.037 0.000 1.126 152 S HN 0.283 nan 8.310 nan 0.000 0.464 153 Q N 0.564 120.408 119.800 0.074 0.000 2.305 153 Q HA 0.520 4.826 4.340 -0.056 0.000 0.271 153 Q C -2.399 173.675 176.000 0.123 0.000 1.046 153 Q CA -0.354 55.521 55.803 0.120 0.000 0.798 153 Q CB 2.022 30.847 28.738 0.145 0.000 1.286 153 Q HN 0.774 nan 8.270 nan 0.000 0.435 154 D N 5.256 125.741 120.400 0.143 0.000 2.593 154 D HA 0.485 5.091 4.640 -0.056 0.000 0.251 154 D C -2.522 173.824 176.300 0.077 0.000 1.140 154 D CA -1.680 52.372 54.000 0.087 0.000 0.855 154 D CB 2.118 42.944 40.800 0.045 0.000 1.267 154 D HN 0.254 nan 8.370 nan 0.000 0.532 155 P HA 0.209 nan 4.420 nan 0.000 0.276 155 P C -0.486 176.827 177.300 0.022 0.000 1.261 155 P CA -0.278 62.791 63.100 -0.052 0.000 0.800 155 P CB 0.730 32.312 31.700 -0.196 0.000 1.066 156 E N 0.290 120.474 120.200 -0.027 0.000 2.320 156 E HA 0.256 4.572 4.350 -0.056 0.000 0.234 156 E C -0.351 176.196 176.600 -0.088 0.000 1.290 156 E CA 0.002 56.397 56.400 -0.010 0.000 1.545 156 E CB -0.403 29.297 29.700 -0.001 0.000 1.379 156 E HN 0.314 nan 8.360 nan 0.000 0.437 157 L N 0.454 121.561 121.223 -0.193 0.000 2.409 157 L HA 0.331 4.637 4.340 -0.056 0.000 0.262 157 L C -1.816 174.818 176.870 -0.393 0.000 0.992 157 L CA -2.049 52.536 54.840 -0.425 0.000 0.817 157 L CB 2.454 44.014 42.059 -0.831 0.000 1.350 157 L HN -0.126 nan 8.230 nan 0.000 0.411 158 P HA -0.025 nan 4.420 nan 0.000 0.233 158 P C -0.237 176.700 177.300 -0.606 0.000 1.167 158 P CA 0.981 63.856 63.100 -0.375 0.000 0.770 158 P CB 0.223 31.729 31.700 -0.324 0.000 0.837 159 H N -2.124 116.904 119.070 -0.070 0.000 2.821 159 H HA 0.337 4.859 4.556 -0.056 0.000 0.373 159 H C 1.073 176.361 175.328 -0.067 0.000 1.165 159 H CA -0.819 55.190 56.048 -0.066 0.000 1.154 159 H CB 1.814 31.531 29.762 -0.076 0.000 1.765 159 H HN -0.353 nan 8.280 nan 0.000 0.549 160 K N 0.637 121.086 120.400 0.081 0.000 2.209 160 K HA -0.018 4.269 4.320 -0.056 0.000 0.204 160 K C -0.158 176.457 176.600 0.026 0.000 1.048 160 K CA 0.930 57.240 56.287 0.039 0.000 0.940 160 K CB 0.155 32.675 32.500 0.033 0.000 0.729 160 K HN 0.462 nan 8.250 nan 0.000 0.451 161 N N 0.707 119.410 118.700 0.006 0.000 2.844 161 N HA 0.110 4.816 4.740 -0.056 0.000 0.268 161 N C 0.283 175.719 175.510 -0.124 0.000 1.574 161 N CA -0.052 52.980 53.050 -0.030 0.000 0.838 161 N CB 1.199 39.672 38.487 -0.024 0.000 1.177 161 N HN -0.015 nan 8.380 nan 0.000 0.495 162 M N -0.222 119.227 119.600 -0.251 0.000 2.394 162 M HA 0.149 4.595 4.480 -0.056 0.000 0.264 162 M C 0.074 175.872 176.300 -0.836 0.000 1.073 162 M CA 1.035 55.965 55.300 -0.616 0.000 1.111 162 M CB -0.527 31.457 32.600 -1.026 0.000 1.401 162 M HN 0.146 nan 8.290 nan 0.000 0.448 163 F N -1.488 118.379 119.950 -0.137 0.000 2.631 163 F HA 0.580 5.073 4.527 -0.056 0.000 0.328 163 F C 0.435 176.193 175.800 -0.071 0.000 1.067 163 F CA -0.943 56.992 58.000 -0.109 0.000 0.969 163 F CB 1.522 40.446 39.000 -0.126 0.000 1.332 163 F HN -0.337 nan 8.300 nan 0.000 0.490 164 T N 0.262 114.906 114.554 0.151 0.000 2.883 164 T HA 0.650 4.966 4.350 -0.056 0.000 0.301 164 T C -1.983 172.749 174.700 0.053 0.000 1.158 164 T CA -0.599 61.545 62.100 0.073 0.000 1.007 164 T CB 1.744 70.631 68.868 0.033 0.000 1.186 164 T HN 0.556 nan 8.240 nan 0.000 0.499 165 V N 3.851 123.785 119.914 0.033 0.000 2.628 165 V HA 0.580 4.666 4.120 -0.056 0.000 0.306 165 V C -0.152 175.953 176.094 0.018 0.000 1.045 165 V CA -1.014 61.291 62.300 0.007 0.000 0.905 165 V CB 1.835 33.664 31.823 0.011 0.000 0.997 165 V HN 0.945 nan 8.190 nan 0.000 0.436 166 N N 4.936 123.632 118.700 -0.006 0.000 2.431 166 N HA 0.093 4.799 4.740 -0.056 0.000 0.265 166 N C 1.083 176.635 175.510 0.070 0.000 1.184 166 N CA 0.342 53.401 53.050 0.016 0.000 0.943 166 N CB 0.742 39.224 38.487 -0.008 0.000 1.080 166 N HN 0.801 nan 8.380 nan 0.000 0.477 167 R N 2.957 123.512 120.500 0.092 0.000 2.127 167 R HA -0.138 4.168 4.340 -0.056 0.000 0.238 167 R C 0.074 176.500 176.300 0.210 0.000 1.134 167 R CA 1.607 57.790 56.100 0.138 0.000 0.975 167 R CB 0.289 30.634 30.300 0.075 0.000 0.865 167 R HN 0.588 nan 8.270 nan 0.000 0.447 168 D N -1.693 118.803 120.400 0.160 0.000 2.277 168 D HA -0.043 4.563 4.640 -0.056 0.000 0.209 168 D C 1.631 178.063 176.300 0.221 0.000 0.970 168 D CA 1.601 55.702 54.000 0.169 0.000 0.874 168 D CB 0.386 41.240 40.800 0.090 0.000 0.982 168 D HN 0.389 nan 8.370 nan 0.000 0.504 169 T N -3.747 110.867 114.554 0.099 0.000 2.990 169 T HA 0.346 4.663 4.350 -0.056 0.000 0.250 169 T C 1.700 176.213 174.700 -0.312 0.000 1.041 169 T CA 0.784 62.870 62.100 -0.025 0.000 1.010 169 T CB 0.882 69.728 68.868 -0.037 0.000 1.003 169 T HN 0.138 nan 8.240 nan 0.000 0.499 170 G N 1.188 109.688 108.800 -0.501 0.000 2.159 170 G HA2 -0.233 3.693 3.960 -0.056 0.000 0.256 170 G HA3 -0.233 3.693 3.960 -0.056 0.000 0.256 170 G C 0.082 174.729 174.900 -0.422 0.000 0.977 170 G CA 0.027 44.605 45.100 -0.870 0.000 0.652 170 G HN 0.737 nan 8.290 nan 0.000 0.531 171 V N 1.691 121.460 119.914 -0.242 0.000 2.521 171 V HA 0.377 4.463 4.120 -0.056 0.000 0.286 171 V C 1.054 177.078 176.094 -0.117 0.000 1.034 171 V CA 0.104 62.311 62.300 -0.155 0.000 1.045 171 V CB 1.148 32.917 31.823 -0.091 0.000 0.974 171 V HN 0.320 nan 8.190 nan 0.000 0.480 172 I N 4.650 125.149 120.570 -0.118 0.000 2.353 172 I HA 0.390 4.526 4.170 -0.056 0.000 0.293 172 I C 0.369 176.478 176.117 -0.013 0.000 0.992 172 I CA 0.415 61.667 61.300 -0.079 0.000 1.268 172 I CB 1.478 39.385 38.000 -0.155 0.000 1.387 172 I HN 0.601 nan 8.210 nan 0.000 0.478 173 S N 4.191 119.926 115.700 0.057 0.000 2.599 173 S HA 0.464 4.900 4.470 -0.056 0.000 0.294 173 S C -0.461 174.256 174.600 0.194 0.000 1.094 173 S CA -0.722 57.536 58.200 0.097 0.000 0.931 173 S CB 2.220 65.446 63.200 0.042 0.000 1.093 173 S HN 0.260 nan 8.310 nan 0.000 0.488 174 V N 2.885 122.890 119.914 0.152 0.000 2.540 174 V HA 0.031 4.117 4.120 -0.056 0.000 0.297 174 V C 0.913 176.972 176.094 -0.058 0.000 1.024 174 V CA 0.245 62.553 62.300 0.013 0.000 1.105 174 V CB 0.503 32.313 31.823 -0.021 0.000 0.938 174 V HN 0.779 nan 8.190 nan 0.000 0.482 175 L N 4.879 126.016 121.223 -0.143 0.000 2.357 175 L HA 0.336 4.643 4.340 -0.056 0.000 0.211 175 L C 0.914 177.706 176.870 -0.131 0.000 1.075 175 L CA 1.562 56.338 54.840 -0.107 0.000 0.830 175 L CB 0.514 42.517 42.059 -0.094 0.000 0.996 175 L HN 0.793 nan 8.230 nan 0.000 0.467 176 T N -2.044 112.400 114.554 -0.183 0.000 2.787 176 T HA 0.526 4.842 4.350 -0.056 0.000 0.297 176 T C -0.734 173.884 174.700 -0.137 0.000 1.221 176 T CA -0.058 61.944 62.100 -0.164 0.000 1.006 176 T CB 1.120 69.856 68.868 -0.220 0.000 1.328 176 T HN 0.260 nan 8.240 nan 0.000 0.509 177 S N -0.092 115.556 115.700 -0.087 0.000 2.669 177 S HA 0.692 5.128 4.470 -0.056 0.000 0.270 177 S C 1.133 175.764 174.600 0.052 0.000 1.225 177 S CA 0.350 58.534 58.200 -0.027 0.000 0.991 177 S CB 0.991 64.185 63.200 -0.010 0.000 0.987 177 S HN 1.994 nan 8.310 nan 0.000 0.552 178 G N -0.356 108.480 108.800 0.060 0.000 2.260 178 G HA2 -0.145 3.781 3.960 -0.056 0.000 0.179 178 G HA3 -0.145 3.781 3.960 -0.056 0.000 0.179 178 G C -0.084 174.876 174.900 0.099 0.000 1.002 178 G CA -0.351 44.810 45.100 0.102 0.000 0.677 178 G HN 0.718 nan 8.290 nan 0.000 0.486 179 L N 1.399 122.662 121.223 0.066 0.000 2.514 179 L HA 0.420 4.726 4.340 -0.056 0.000 0.280 179 L C 0.062 177.020 176.870 0.146 0.000 1.223 179 L CA 0.725 55.642 54.840 0.129 0.000 0.864 179 L CB 0.608 42.720 42.059 0.088 0.000 1.118 179 L HN 0.286 nan 8.230 nan 0.000 0.494 180 D N 2.167 122.687 120.400 0.200 0.000 2.365 180 D HA 0.120 4.726 4.640 -0.056 0.000 0.235 180 D C 0.518 176.868 176.300 0.083 0.000 1.368 180 D CA -0.598 53.470 54.000 0.114 0.000 1.001 180 D CB 0.889 41.742 40.800 0.089 0.000 1.364 180 D HN 0.440 nan 8.370 nan 0.000 0.577 181 R N 2.739 123.278 120.500 0.064 0.000 2.091 181 R HA -0.113 4.193 4.340 -0.056 0.000 0.238 181 R C 1.147 177.435 176.300 -0.020 0.000 1.136 181 R CA 1.725 57.853 56.100 0.047 0.000 0.959 181 R CB 0.188 30.514 30.300 0.044 0.000 0.856 181 R HN 0.464 nan 8.270 nan 0.000 0.437 182 E N -0.171 119.998 120.200 -0.051 0.000 2.077 182 E HA -0.143 4.173 4.350 -0.056 0.000 0.193 182 E C 2.079 178.569 176.600 -0.184 0.000 0.989 182 E CA 1.676 58.022 56.400 -0.091 0.000 0.800 182 E CB 0.034 29.687 29.700 -0.079 0.000 0.746 182 E HN 0.338 nan 8.360 nan 0.000 0.452 183 S N -0.129 115.390 115.700 -0.302 0.000 2.345 183 S HA -0.071 4.365 4.470 -0.056 0.000 0.219 183 S C 0.103 174.180 174.600 -0.871 0.000 1.031 183 S CA 0.984 58.770 58.200 -0.691 0.000 0.984 183 S CB -0.008 62.608 63.200 -0.973 0.000 0.874 183 S HN 0.209 nan 8.310 nan 0.000 0.451 184 Y N 0.299 120.563 120.300 -0.060 0.000 2.594 184 Y HA 0.409 4.925 4.550 -0.056 0.000 0.338 184 Y C -2.519 173.295 175.900 -0.143 0.000 1.019 184 Y CA -2.601 55.402 58.100 -0.162 0.000 1.306 184 Y CB 0.739 39.040 38.460 -0.265 0.000 1.094 184 Y HN 0.092 nan 8.280 nan 0.000 0.534 185 P HA -0.018 nan 4.420 nan 0.000 0.225 185 P C 0.186 177.500 177.300 0.024 0.000 1.156 185 P CA 1.101 64.209 63.100 0.013 0.000 0.787 185 P CB 0.499 32.194 31.700 -0.009 0.000 0.802 186 T N -3.909 110.606 114.554 -0.064 0.000 2.923 186 T HA 0.551 4.867 4.350 -0.056 0.000 0.311 186 T C -1.432 173.154 174.700 -0.191 0.000 1.183 186 T CA -0.729 61.353 62.100 -0.030 0.000 1.020 186 T CB 1.186 70.047 68.868 -0.011 0.000 1.165 186 T HN -0.211 nan 8.240 nan 0.000 0.482 187 Y N 0.307 120.654 120.300 0.078 0.000 2.446 187 Y HA 0.621 5.137 4.550 -0.056 0.000 0.345 187 Y C 0.486 176.391 175.900 0.009 0.000 0.984 187 Y CA -0.780 57.362 58.100 0.070 0.000 1.058 187 Y CB 2.756 41.306 38.460 0.150 0.000 1.220 187 Y HN 0.743 nan 8.280 nan 0.000 0.455 188 T N 5.060 119.703 114.554 0.150 0.000 2.772 188 T HA 0.547 4.863 4.350 -0.056 0.000 0.288 188 T C -0.590 174.154 174.700 0.074 0.000 0.994 188 T CA -0.614 61.531 62.100 0.074 0.000 0.951 188 T CB 0.110 69.001 68.868 0.039 0.000 0.933 188 T HN 0.327 nan 8.240 nan 0.000 0.447 189 L N 3.180 124.417 121.223 0.024 0.000 2.317 189 L HA 0.630 4.936 4.340 -0.056 0.000 0.281 189 L C -0.236 176.625 176.870 -0.016 0.000 1.024 189 L CA -1.266 53.578 54.840 0.007 0.000 0.810 189 L CB 1.720 43.749 42.059 -0.050 0.000 1.240 189 L HN 0.290 nan 8.230 nan 0.000 0.427 190 V N 3.772 123.684 119.914 -0.003 0.000 2.383 190 V HA 0.292 4.378 4.120 -0.056 0.000 0.275 190 V C 0.197 176.280 176.094 -0.019 0.000 1.036 190 V CA -0.569 61.721 62.300 -0.017 0.000 0.889 190 V CB 1.652 33.479 31.823 0.006 0.000 0.985 190 V HN 0.540 nan 8.190 nan 0.000 0.459 191 V N 3.070 122.941 119.914 -0.071 0.000 2.732 191 V HA 0.742 4.828 4.120 -0.056 0.000 0.310 191 V C -0.527 175.626 176.094 0.098 0.000 1.053 191 V CA -0.681 61.607 62.300 -0.020 0.000 0.957 191 V CB 1.672 33.430 31.823 -0.110 0.000 1.018 191 V HN 0.906 nan 8.190 nan 0.000 0.452 192 Q N 2.098 122.054 119.800 0.260 0.000 2.375 192 Q HA 0.808 5.114 4.340 -0.056 0.000 0.271 192 Q C -1.037 175.176 176.000 0.354 0.000 1.074 192 Q CA -0.768 55.233 55.803 0.330 0.000 0.808 192 Q CB 2.246 31.081 28.738 0.161 0.000 1.327 192 Q HN 1.298 nan 8.270 nan 0.000 0.441 193 A N 1.934 124.867 122.820 0.188 0.000 2.343 193 A HA 0.902 5.188 4.320 -0.056 0.000 0.316 193 A C -1.420 176.045 177.584 -0.199 0.000 1.104 193 A CA -0.172 51.713 52.037 -0.253 0.000 0.768 193 A CB 1.593 20.139 19.000 -0.758 0.000 1.213 193 A HN 0.747 nan 8.150 nan 0.000 0.456 194 A N 2.870 125.560 122.820 -0.216 0.000 2.427 194 A HA 0.686 4.973 4.320 -0.056 0.000 0.298 194 A C -0.514 176.987 177.584 -0.139 0.000 1.036 194 A CA -0.468 51.490 52.037 -0.131 0.000 0.701 194 A CB 0.897 19.857 19.000 -0.068 0.000 1.250 194 A HN 0.989 nan 8.150 nan 0.000 0.412 195 D N 0.959 121.298 120.400 -0.101 0.000 2.440 195 D HA 0.399 5.005 4.640 -0.056 0.000 0.269 195 D C 0.608 176.885 176.300 -0.039 0.000 1.249 195 D CA -0.422 53.534 54.000 -0.072 0.000 1.055 195 D CB 0.004 40.774 40.800 -0.050 0.000 1.104 195 D HN 0.767 nan 8.370 nan 0.000 0.561 196 L N -1.302 119.921 121.223 0.002 0.000 3.678 196 L HA -0.295 4.011 4.340 -0.056 0.000 0.425 196 L C -0.103 176.740 176.870 -0.046 0.000 1.240 196 L CA 0.654 55.498 54.840 0.007 0.000 0.876 196 L CB -1.981 40.075 42.059 -0.005 0.000 1.766 196 L HN 0.607 nan 8.230 nan 0.000 0.917 197 Q N -1.911 117.867 119.800 -0.038 0.000 2.475 197 Q HA -0.318 3.988 4.340 -0.056 0.000 0.280 197 Q C 1.308 177.268 176.000 -0.067 0.000 1.234 197 Q CA 0.989 56.753 55.803 -0.064 0.000 0.873 197 Q CB -1.595 27.070 28.738 -0.121 0.000 1.256 197 Q HN 1.034 nan 8.270 nan 0.000 0.475 198 G N -0.904 107.856 108.800 -0.067 0.000 2.232 198 G HA2 -0.263 3.663 3.960 -0.056 0.000 0.226 198 G HA3 -0.263 3.663 3.960 -0.056 0.000 0.226 198 G C 0.520 175.394 174.900 -0.042 0.000 0.996 198 G CA 0.200 45.267 45.100 -0.056 0.000 0.626 198 G HN 0.311 nan 8.290 nan 0.000 0.509 199 E N 0.991 121.164 120.200 -0.044 0.000 2.474 199 E HA 0.261 4.577 4.350 -0.056 0.000 0.194 199 E C 1.692 178.277 176.600 -0.025 0.000 1.041 199 E CA 0.810 57.190 56.400 -0.033 0.000 0.874 199 E CB 0.473 30.150 29.700 -0.039 0.000 0.914 199 E HN 0.617 nan 8.360 nan 0.000 0.498 200 G N 0.497 109.281 108.800 -0.027 0.000 2.945 200 G HA2 0.452 4.379 3.960 -0.056 0.000 0.156 200 G HA3 0.452 4.379 3.960 -0.056 0.000 0.156 200 G C -0.029 174.860 174.900 -0.018 0.000 1.375 200 G CA -0.703 44.386 45.100 -0.019 0.000 1.039 200 G HN 0.019 nan 8.290 nan 0.000 0.586 201 L N 0.962 122.174 121.223 -0.018 0.000 2.461 201 L HA 0.394 4.700 4.340 -0.056 0.000 0.272 201 L C 0.629 177.483 176.870 -0.027 0.000 1.197 201 L CA -0.042 54.789 54.840 -0.016 0.000 0.836 201 L CB 1.036 43.086 42.059 -0.014 0.000 1.105 201 L HN 0.585 nan 8.230 nan 0.000 0.477 202 S N 0.498 116.191 115.700 -0.011 0.000 2.564 202 S HA 0.729 5.165 4.470 -0.056 0.000 0.274 202 S C -0.679 173.937 174.600 0.027 0.000 1.124 202 S CA -0.728 57.469 58.200 -0.006 0.000 0.869 202 S CB 2.357 65.563 63.200 0.010 0.000 1.105 202 S HN 0.624 nan 8.310 nan 0.000 0.472 203 T N 0.752 115.341 114.554 0.058 0.000 2.865 203 T HA 0.850 5.166 4.350 -0.056 0.000 0.294 203 T C -0.850 174.031 174.700 0.301 0.000 1.119 203 T CA -0.107 62.079 62.100 0.142 0.000 1.007 203 T CB 1.649 70.596 68.868 0.131 0.000 1.225 203 T HN 1.289 nan 8.240 nan 0.000 0.515 204 T N -0.168 114.570 114.554 0.306 0.000 2.916 204 T HA 0.941 5.257 4.350 -0.056 0.000 0.292 204 T C -0.474 174.301 174.700 0.126 0.000 1.064 204 T CA -0.421 61.839 62.100 0.266 0.000 1.011 204 T CB 1.593 70.530 68.868 0.115 0.000 1.152 204 T HN 1.113 nan 8.240 nan 0.000 0.510 205 A N 0.893 123.588 122.820 -0.209 0.000 2.529 205 A HA 0.838 5.124 4.320 -0.056 0.000 0.296 205 A C -1.481 175.985 177.584 -0.196 0.000 1.205 205 A CA -1.137 50.747 52.037 -0.256 0.000 0.671 205 A CB 1.172 19.867 19.000 -0.508 0.000 1.301 205 A HN 0.849 nan 8.150 nan 0.000 0.450 206 K N -0.343 120.002 120.400 -0.092 0.000 2.259 206 K HA 0.721 5.007 4.320 -0.056 0.000 0.249 206 K C -0.782 175.831 176.600 0.022 0.000 0.942 206 K CA -0.416 55.846 56.287 -0.043 0.000 0.816 206 K CB 2.325 34.812 32.500 -0.022 0.000 1.155 206 K HN 0.912 nan 8.250 nan 0.000 0.428 207 A N 2.095 124.905 122.820 -0.016 0.000 2.319 207 A HA 0.494 4.781 4.320 -0.056 0.000 0.310 207 A C -0.927 176.642 177.584 -0.025 0.000 1.152 207 A CA -0.673 51.361 52.037 -0.006 0.000 0.783 207 A CB 0.892 19.827 19.000 -0.109 0.000 1.184 207 A HN 0.405 nan 8.150 nan 0.000 0.474 208 V N 4.479 124.392 119.914 -0.001 0.000 2.347 208 V HA 0.361 4.447 4.120 -0.056 0.000 0.280 208 V C -0.274 175.816 176.094 -0.007 0.000 1.021 208 V CA -0.088 62.213 62.300 0.003 0.000 0.847 208 V CB 0.967 32.796 31.823 0.011 0.000 0.990 208 V HN 0.744 nan 8.190 nan 0.000 0.444 209 I N 3.999 124.568 120.570 -0.001 0.000 2.339 209 I HA 0.344 4.480 4.170 -0.056 0.000 0.290 209 I C 0.302 176.483 176.117 0.107 0.000 0.994 209 I CA -0.094 61.203 61.300 -0.005 0.000 1.191 209 I CB 1.864 39.757 38.000 -0.178 0.000 1.343 209 I HN 0.477 nan 8.210 nan 0.000 0.458 210 T N 5.918 120.521 114.554 0.082 0.000 2.744 210 T HA 0.319 4.636 4.350 -0.056 0.000 0.291 210 T C 0.072 174.849 174.700 0.129 0.000 0.957 210 T CA -0.402 61.756 62.100 0.096 0.000 1.002 210 T CB 1.207 70.108 68.868 0.056 0.000 0.919 210 T HN 0.163 nan 8.240 nan 0.000 0.468 211 V N 5.617 125.631 119.914 0.166 0.000 2.530 211 V HA 0.342 4.429 4.120 -0.056 0.000 0.282 211 V C 0.484 176.642 176.094 0.107 0.000 1.048 211 V CA -0.449 61.956 62.300 0.175 0.000 0.997 211 V CB 0.779 32.745 31.823 0.237 0.000 0.987 211 V HN 0.663 nan 8.190 nan 0.000 0.477 212 K N 2.143 122.597 120.400 0.090 0.000 2.280 212 K HA 0.482 4.768 4.320 -0.056 0.000 0.234 212 K C -0.463 176.169 176.600 0.053 0.000 1.028 212 K CA -0.898 55.425 56.287 0.061 0.000 0.882 212 K CB 1.316 33.846 32.500 0.051 0.000 1.194 212 K HN 0.561 nan 8.250 nan 0.000 0.458 213 D N 0.000 120.423 120.400 0.038 0.000 6.856 213 D HA 0.000 4.606 4.640 -0.056 0.000 0.175 213 D CA 0.000 54.019 54.000 0.031 0.000 0.868 213 D CB 0.000 40.813 40.800 0.022 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683