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 3ldl_1_A DATA FIRST_RESID 26 DATA SEQUENCE DVGTVVGIDL GTTYSCVGVF KNGRVEIIAN DQGNRITPSY VAFTPEGERL DATA SEQUENCE IGDAAKNQLT SNPENTVFDA KRLIGRTWND PSVQQDIKFL PFKVVEKKTK DATA SEQUENCE PYIQVDIGGG QTKTFAPEEI SAMVLTKMKE TAEAYLGKKV THAVVTVPAY DATA SEQUENCE FNDAQRQATK DAGTIAGLNV MRIINEPTAA AIAYGLDKRE GEKNILVFDL DATA SEQUENCE GGGTFDVSLL TIDNGVFEVV ATNGDTHLGG EDFDQRVMEH FIKLYKKKTG DATA SEQUENCE KDVRKDNRAV QKLRREVEKA KRALSSQHQA RIEIESFYEG EDFSETLTRA DATA SEQUENCE KFEELNMDLF RSTMKPVQKV LEDSDLKKSD IDEIVLVGGS TRIPKIQQLV DATA SEQUENCE KEFFNGKEPS RGINPDEAVA YGAAVQAGVL S 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.169 176.300 -0.218 0.000 2.045 26 D CA 0.000 53.946 54.000 -0.089 0.000 0.868 26 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 27 V N -2.779 116.939 119.914 -0.326 0.000 3.590 27 V HA 0.599 4.928 4.120 0.348 0.000 0.265 27 V C 1.850 177.755 176.094 -0.315 0.000 1.239 27 V CA 1.474 63.373 62.300 -0.668 0.000 1.117 27 V CB -0.298 31.174 31.823 -0.586 0.000 0.818 27 V HN 1.750 nan 8.190 nan 0.000 0.451 28 G N 1.302 110.017 108.800 -0.141 0.000 2.574 28 G HA2 -0.275 3.894 3.960 0.348 0.000 0.282 28 G HA3 -0.275 3.894 3.960 0.348 0.000 0.282 28 G C 0.021 174.909 174.900 -0.020 0.000 1.257 28 G CA 0.224 45.298 45.100 -0.044 0.000 0.956 28 G HN 0.850 nan 8.290 nan 0.000 0.560 29 T N 0.929 115.495 114.554 0.019 0.000 2.737 29 T HA 0.456 5.015 4.350 0.348 0.000 0.296 29 T C 0.508 175.238 174.700 0.051 0.000 0.922 29 T CA 0.393 62.517 62.100 0.041 0.000 1.079 29 T CB 1.287 70.193 68.868 0.064 0.000 0.892 29 T HN 1.591 nan 8.240 nan 0.000 0.514 30 V N 5.521 125.461 119.914 0.043 0.000 2.509 30 V HA 0.677 5.005 4.120 0.348 0.000 0.284 30 V C 0.053 176.176 176.094 0.047 0.000 1.047 30 V CA -0.697 61.638 62.300 0.059 0.000 0.952 30 V CB 1.039 32.897 31.823 0.058 0.000 0.988 30 V HN 0.727 nan 8.190 nan 0.000 0.469 31 V N 4.199 124.141 119.914 0.046 0.000 2.481 31 V HA 0.902 5.231 4.120 0.348 0.000 0.286 31 V C 0.584 176.684 176.094 0.009 0.000 1.042 31 V CA 0.070 62.383 62.300 0.023 0.000 0.928 31 V CB 0.928 32.763 31.823 0.020 0.000 0.986 31 V HN 1.201 nan 8.190 nan 0.000 0.462 32 G N 4.461 113.256 108.800 -0.007 0.000 2.319 32 G HA2 0.657 4.825 3.960 0.348 0.000 0.308 32 G HA3 0.657 4.825 3.960 0.348 0.000 0.308 32 G C -0.723 174.167 174.900 -0.016 0.000 1.117 32 G CA -0.634 44.458 45.100 -0.014 0.000 0.903 32 G HN 0.812 nan 8.290 nan 0.000 0.436 33 I N 2.202 122.764 120.570 -0.013 0.000 2.410 33 I HA 0.153 4.531 4.170 0.348 0.000 0.286 33 I C -0.875 175.231 176.117 -0.018 0.000 1.009 33 I CA -0.843 60.449 61.300 -0.013 0.000 1.111 33 I CB 2.153 40.147 38.000 -0.009 0.000 1.262 33 I HN 0.368 nan 8.210 nan 0.000 0.443 34 D N 7.216 127.609 120.400 -0.013 0.000 2.352 34 D HA 0.164 5.013 4.640 0.348 0.000 0.245 34 D C -0.815 175.479 176.300 -0.010 0.000 1.224 34 D CA -0.243 53.746 54.000 -0.019 0.000 0.879 34 D CB 1.027 41.824 40.800 -0.004 0.000 1.057 34 D HN 0.260 nan 8.370 nan 0.000 0.491 35 L N 4.992 126.199 121.223 -0.027 0.000 2.288 35 L HA 0.592 5.141 4.340 0.348 0.000 0.283 35 L C 0.292 177.150 176.870 -0.019 0.000 1.072 35 L CA -0.270 54.561 54.840 -0.015 0.000 0.862 35 L CB 0.793 42.843 42.059 -0.015 0.000 1.245 35 L HN 0.399 nan 8.230 nan 0.000 0.432 36 G N 2.272 111.081 108.800 0.014 0.000 2.451 36 G HA2 0.371 4.539 3.960 0.348 0.000 0.303 36 G HA3 0.371 4.539 3.960 0.348 0.000 0.303 36 G C 0.511 175.434 174.900 0.038 0.000 1.166 36 G CA 0.015 45.135 45.100 0.033 0.000 0.884 36 G HN 0.607 nan 8.290 nan 0.000 0.514 37 T N 0.077 114.659 114.554 0.048 0.000 2.777 37 T HA -0.126 4.433 4.350 0.348 0.000 0.266 37 T C 2.548 177.287 174.700 0.066 0.000 1.040 37 T CA 2.234 64.370 62.100 0.060 0.000 1.141 37 T CB -0.170 68.739 68.868 0.069 0.000 0.868 37 T HN 0.715 nan 8.240 nan 0.000 0.444 38 T N -2.263 112.341 114.554 0.083 0.000 3.026 38 T HA 0.277 4.835 4.350 0.348 0.000 0.245 38 T C -0.026 174.565 174.700 -0.182 0.000 1.004 38 T CA -0.258 61.861 62.100 0.031 0.000 1.069 38 T CB 0.087 69.037 68.868 0.136 0.000 1.005 38 T HN 0.298 nan 8.240 nan 0.000 0.472 39 Y N 0.810 121.164 120.300 0.090 0.000 2.470 39 Y HA 0.669 5.428 4.550 0.348 0.000 0.341 39 Y C -0.435 175.488 175.900 0.038 0.000 1.021 39 Y CA -1.029 57.109 58.100 0.065 0.000 1.025 39 Y CB 2.606 41.094 38.460 0.047 0.000 1.266 39 Y HN 0.025 nan 8.280 nan 0.000 0.448 40 S N 1.234 117.044 115.700 0.184 0.000 2.621 40 S HA 0.713 5.392 4.470 0.348 0.000 0.302 40 S C -1.316 173.333 174.600 0.083 0.000 1.093 40 S CA -0.624 57.634 58.200 0.098 0.000 1.017 40 S CB 1.887 65.120 63.200 0.054 0.000 1.077 40 S HN 0.718 nan 8.310 nan 0.000 0.517 41 C N 2.144 121.470 119.300 0.044 0.000 2.698 41 C HA 0.828 5.497 4.460 0.348 0.000 0.309 41 C C -0.751 174.241 174.990 0.003 0.000 1.186 41 C CA -0.313 58.720 59.018 0.024 0.000 1.474 41 C CB 0.821 28.575 27.740 0.023 0.000 2.020 41 C HN 0.719 nan 8.230 nan 0.000 0.474 42 V N 5.383 125.288 119.914 -0.015 0.000 2.588 42 V HA 0.953 5.282 4.120 0.348 0.000 0.304 42 V C 0.178 176.232 176.094 -0.066 0.000 1.042 42 V CA 0.731 63.012 62.300 -0.032 0.000 0.877 42 V CB 1.643 33.448 31.823 -0.030 0.000 0.996 42 V HN 1.217 nan 8.190 nan 0.000 0.425 43 G N 3.576 112.334 108.800 -0.070 0.000 2.816 43 G HA2 0.800 4.968 3.960 0.348 0.000 0.288 43 G HA3 0.800 4.968 3.960 0.348 0.000 0.288 43 G C -1.581 173.259 174.900 -0.099 0.000 1.334 43 G CA -0.539 44.493 45.100 -0.114 0.000 0.978 43 G HN 1.230 nan 8.290 nan 0.000 0.493 44 V N -0.833 119.013 119.914 -0.114 0.000 3.167 44 V HA 0.603 4.932 4.120 0.348 0.000 0.293 44 V C -1.932 174.164 176.094 0.003 0.000 1.379 44 V CA -0.939 61.342 62.300 -0.032 0.000 1.019 44 V CB 2.164 33.976 31.823 -0.019 0.000 1.115 44 V HN 0.784 nan 8.190 nan 0.000 0.442 45 F N 5.173 125.072 119.950 -0.085 0.000 2.371 45 F HA 0.699 5.434 4.527 0.346 0.000 0.363 45 F C -0.017 175.769 175.800 -0.024 0.000 1.122 45 F CA 0.031 57.984 58.000 -0.078 0.000 1.129 45 F CB 0.549 39.504 39.000 -0.076 0.000 1.173 45 F HN 0.451 nan 8.300 nan 0.000 0.489 46 K N 4.979 125.173 120.400 -0.344 0.000 2.482 46 K HA 0.264 4.793 4.320 0.348 0.000 0.251 46 K C -0.514 175.906 176.600 -0.300 0.000 0.936 46 K CA -0.682 55.499 56.287 -0.176 0.000 0.791 46 K CB 1.024 33.534 32.500 0.017 0.000 1.213 46 K HN 0.656 nan 8.250 nan 0.000 0.428 47 N N 2.558 121.148 118.700 -0.183 0.000 2.705 47 N HA -0.215 4.733 4.740 0.348 0.000 0.255 47 N C 0.369 175.732 175.510 -0.245 0.000 1.008 47 N CA 1.583 54.542 53.050 -0.151 0.000 0.742 47 N CB -0.998 37.432 38.487 -0.095 0.000 0.906 47 N HN 1.102 nan 8.380 nan 0.000 0.541 48 G N -0.892 107.686 108.800 -0.371 0.000 2.162 48 G HA2 -0.352 3.817 3.960 0.348 0.000 0.260 48 G HA3 -0.352 3.817 3.960 0.348 0.000 0.260 48 G C 0.134 174.645 174.900 -0.648 0.000 0.976 48 G CA 0.798 45.703 45.100 -0.326 0.000 0.655 48 G HN 0.695 nan 8.290 nan 0.000 0.533 49 R N -0.717 119.142 120.500 -1.068 0.000 2.604 49 R HA 0.524 5.073 4.340 0.348 0.000 0.281 49 R C -0.010 175.868 176.300 -0.704 0.000 1.020 49 R CA -0.758 54.962 56.100 -0.633 0.000 0.899 49 R CB 1.942 32.061 30.300 -0.301 0.000 1.205 49 R HN 0.109 nan 8.270 nan 0.000 0.450 50 V N 3.913 123.584 119.914 -0.404 0.000 2.540 50 V HA 0.045 4.373 4.120 0.348 0.000 0.297 50 V C 0.040 175.955 176.094 -0.298 0.000 1.024 50 V CA 0.526 62.591 62.300 -0.391 0.000 1.105 50 V CB 0.907 32.199 31.823 -0.886 0.000 0.938 50 V HN 0.610 nan 8.190 nan 0.000 0.482 51 E N 4.578 124.632 120.200 -0.243 0.000 2.165 51 E HA 0.427 4.986 4.350 0.348 0.000 0.266 51 E C -0.653 175.808 176.600 -0.232 0.000 0.889 51 E CA -0.696 55.582 56.400 -0.203 0.000 0.756 51 E CB 2.041 31.616 29.700 -0.209 0.000 1.131 51 E HN 0.374 nan 8.360 nan 0.000 0.411 52 I N 4.372 124.847 120.570 -0.158 0.000 2.395 52 I HA 0.269 4.647 4.170 0.348 0.000 0.289 52 I C 0.661 176.656 176.117 -0.204 0.000 1.023 52 I CA -0.435 60.783 61.300 -0.136 0.000 1.350 52 I CB 0.315 38.293 38.000 -0.036 0.000 1.409 52 I HN 0.371 nan 8.210 nan 0.000 0.507 53 I N 5.051 125.479 120.570 -0.235 0.000 2.385 53 I HA 0.468 4.847 4.170 0.348 0.000 0.294 53 I C 0.575 176.620 176.117 -0.120 0.000 0.988 53 I CA -0.537 60.592 61.300 -0.285 0.000 1.265 53 I CB 1.623 39.391 38.000 -0.387 0.000 1.388 53 I HN 0.613 nan 8.210 nan 0.000 0.480 54 A N 4.665 127.444 122.820 -0.068 0.000 2.304 54 A HA 0.524 5.052 4.320 0.348 0.000 0.301 54 A C -0.177 177.410 177.584 0.004 0.000 1.132 54 A CA -0.645 51.381 52.037 -0.017 0.000 0.819 54 A CB 0.412 19.413 19.000 0.002 0.000 1.094 54 A HN 0.834 nan 8.150 nan 0.000 0.492 55 N N 0.420 119.125 118.700 0.009 0.000 2.364 55 N HA 0.096 5.045 4.740 0.348 0.000 0.264 55 N C 0.324 175.846 175.510 0.020 0.000 1.263 55 N CA -0.001 53.059 53.050 0.017 0.000 0.959 55 N CB 0.200 38.697 38.487 0.016 0.000 1.204 55 N HN 0.584 nan 8.380 nan 0.000 0.550 56 D N -1.735 118.676 120.400 0.018 0.000 2.378 56 D HA -0.160 4.688 4.640 0.348 0.000 0.222 56 D C 0.426 176.733 176.300 0.011 0.000 0.980 56 D CA 1.002 55.011 54.000 0.016 0.000 0.907 56 D CB -0.174 40.633 40.800 0.012 0.000 0.899 56 D HN 0.495 nan 8.370 nan 0.000 0.527 57 Q N -0.441 119.365 119.800 0.010 0.000 2.319 57 Q HA 0.241 4.790 4.340 0.348 0.000 0.202 57 Q C 1.318 177.322 176.000 0.008 0.000 0.896 57 Q CA 0.598 56.405 55.803 0.007 0.000 0.942 57 Q CB 0.829 29.569 28.738 0.004 0.000 1.083 57 Q HN 0.530 nan 8.270 nan 0.000 0.510 58 G N 1.721 110.527 108.800 0.011 0.000 2.157 58 G HA2 -0.193 3.975 3.960 0.348 0.000 0.248 58 G HA3 -0.193 3.975 3.960 0.348 0.000 0.248 58 G C -0.048 174.855 174.900 0.005 0.000 0.979 58 G CA -0.153 44.952 45.100 0.009 0.000 0.650 58 G HN 0.268 nan 8.290 nan 0.000 0.529 59 N N -0.287 118.417 118.700 0.007 0.000 2.399 59 N HA 0.468 5.417 4.740 0.348 0.000 0.295 59 N C 1.005 176.516 175.510 0.002 0.000 1.048 59 N CA -0.643 52.409 53.050 0.004 0.000 0.886 59 N CB 1.254 39.751 38.487 0.016 0.000 1.185 59 N HN 0.205 nan 8.380 nan 0.000 0.487 60 R N 0.535 121.028 120.500 -0.011 0.000 2.313 60 R HA 0.218 4.767 4.340 0.348 0.000 0.199 60 R C 0.508 176.806 176.300 -0.004 0.000 0.958 60 R CA 0.599 56.690 56.100 -0.016 0.000 1.047 60 R CB -0.144 30.141 30.300 -0.025 0.000 0.955 60 R HN 0.614 nan 8.270 nan 0.000 0.481 61 I N -3.595 116.982 120.570 0.013 0.000 2.769 61 I HA 0.502 4.880 4.170 0.348 0.000 0.298 61 I C -1.161 175.048 176.117 0.153 0.000 1.128 61 I CA -0.812 60.528 61.300 0.067 0.000 1.031 61 I CB 2.794 40.796 38.000 0.003 0.000 1.235 61 I HN -0.281 nan 8.210 nan 0.000 0.423 62 T N 4.544 119.224 114.554 0.211 0.000 2.879 62 T HA 0.465 5.024 4.350 0.348 0.000 0.290 62 T C -2.731 172.064 174.700 0.158 0.000 0.993 62 T CA -1.144 61.054 62.100 0.163 0.000 0.975 62 T CB 1.834 70.745 68.868 0.073 0.000 0.981 62 T HN 0.456 nan 8.240 nan 0.000 0.439 63 P HA 0.119 nan 4.420 nan 0.000 0.265 63 P C -0.200 177.100 177.300 -0.001 0.000 1.193 63 P CA -0.110 62.843 63.100 -0.246 0.000 0.765 63 P CB 0.323 31.838 31.700 -0.307 0.000 0.823 64 S N 2.288 118.000 115.700 0.020 0.000 4.069 64 S HA 0.192 4.871 4.470 0.348 0.000 0.192 64 S C -0.434 174.184 174.600 0.030 0.000 1.441 64 S CA 0.125 58.342 58.200 0.027 0.000 0.994 64 S CB -1.228 61.972 63.200 0.001 0.000 1.456 64 S HN 0.328 nan 8.310 nan 0.000 0.458 65 Y N -0.011 120.237 120.300 -0.087 0.000 2.485 65 Y HA 0.625 5.383 4.550 0.347 0.000 0.345 65 Y C -0.042 175.789 175.900 -0.116 0.000 0.998 65 Y CA -0.926 57.137 58.100 -0.062 0.000 1.059 65 Y CB 1.604 40.009 38.460 -0.092 0.000 1.234 65 Y HN 0.022 nan 8.280 nan 0.000 0.461 66 V N 2.368 122.263 119.914 -0.033 0.000 2.760 66 V HA 0.888 5.217 4.120 0.348 0.000 0.309 66 V C -0.914 175.049 176.094 -0.218 0.000 1.077 66 V CA -0.816 61.360 62.300 -0.207 0.000 0.910 66 V CB 1.732 33.349 31.823 -0.342 0.000 1.008 66 V HN 0.852 nan 8.190 nan 0.000 0.424 67 A N 3.857 126.472 122.820 -0.340 0.000 2.454 67 A HA 0.960 5.489 4.320 0.348 0.000 0.302 67 A C -1.566 175.716 177.584 -0.503 0.000 1.079 67 A CA -0.429 51.460 52.037 -0.247 0.000 0.731 67 A CB 1.478 20.445 19.000 -0.054 0.000 1.299 67 A HN 0.639 nan 8.150 nan 0.000 0.413 68 F N 1.467 121.432 119.950 0.024 0.000 2.434 68 F HA 0.397 5.132 4.527 0.348 0.000 0.355 68 F C 1.188 177.014 175.800 0.043 0.000 1.115 68 F CA -0.256 57.763 58.000 0.031 0.000 1.010 68 F CB 2.109 41.138 39.000 0.049 0.000 1.234 68 F HN 0.658 nan 8.300 nan 0.000 0.439 69 T N 0.491 115.141 114.554 0.160 0.000 2.856 69 T HA 0.151 4.709 4.350 0.348 0.000 0.306 69 T C -1.767 173.007 174.700 0.123 0.000 1.062 69 T CA -1.386 60.783 62.100 0.115 0.000 1.083 69 T CB 1.143 70.051 68.868 0.068 0.000 0.984 69 T HN 0.265 nan 8.240 nan 0.000 0.542 70 P HA -0.122 nan 4.420 nan 0.000 0.217 70 P C 1.295 178.636 177.300 0.069 0.000 1.151 70 P CA 1.285 64.430 63.100 0.076 0.000 0.849 70 P CB 0.042 31.778 31.700 0.059 0.000 0.787 71 E N -2.200 118.038 120.200 0.065 0.000 2.274 71 E HA 0.017 4.576 4.350 0.348 0.000 0.194 71 E C 1.433 178.076 176.600 0.071 0.000 0.996 71 E CA 0.883 57.318 56.400 0.058 0.000 0.840 71 E CB -0.336 29.392 29.700 0.048 0.000 0.772 71 E HN 0.264 nan 8.360 nan 0.000 0.491 72 G N 1.324 110.184 108.800 0.100 0.000 2.211 72 G HA2 -0.260 3.908 3.960 0.348 0.000 0.201 72 G HA3 -0.260 3.908 3.960 0.348 0.000 0.201 72 G C 0.023 175.010 174.900 0.144 0.000 0.997 72 G CA -0.030 45.147 45.100 0.128 0.000 0.652 72 G HN 0.270 nan 8.290 nan 0.000 0.500 73 E N 1.134 121.393 120.200 0.099 0.000 2.417 73 E HA 0.262 4.820 4.350 0.348 0.000 0.261 73 E C 0.604 177.232 176.600 0.046 0.000 1.000 73 E CA -0.375 56.063 56.400 0.064 0.000 0.919 73 E CB 0.277 29.996 29.700 0.030 0.000 0.955 73 E HN 0.362 nan 8.360 nan 0.000 0.455 74 R N 5.414 125.916 120.500 0.004 0.000 2.202 74 R HA 0.248 4.797 4.340 0.348 0.000 0.334 74 R C -0.938 175.240 176.300 -0.204 0.000 1.036 74 R CA -0.449 55.532 56.100 -0.198 0.000 0.878 74 R CB 0.288 30.490 30.300 -0.163 0.000 1.067 74 R HN 0.479 nan 8.270 nan 0.000 0.457 75 L N 5.971 127.036 121.223 -0.263 0.000 2.325 75 L HA 0.569 5.118 4.340 0.348 0.000 0.278 75 L C -0.224 176.530 176.870 -0.192 0.000 1.023 75 L CA -0.697 54.042 54.840 -0.168 0.000 0.811 75 L CB 1.807 43.798 42.059 -0.112 0.000 1.249 75 L HN 0.519 nan 8.230 nan 0.000 0.431 76 I N 1.783 122.279 120.570 -0.122 0.000 2.499 76 I HA 0.700 5.079 4.170 0.348 0.000 0.288 76 I C 0.558 176.645 176.117 -0.051 0.000 1.048 76 I CA -0.257 60.984 61.300 -0.098 0.000 1.062 76 I CB 1.761 39.702 38.000 -0.099 0.000 1.238 76 I HN 0.838 nan 8.210 nan 0.000 0.426 77 G N 4.982 113.768 108.800 -0.023 0.000 2.513 77 G HA2 -0.218 3.950 3.960 0.348 0.000 0.227 77 G HA3 -0.218 3.950 3.960 0.348 0.000 0.227 77 G C 0.356 175.225 174.900 -0.052 0.000 1.176 77 G CA 0.156 45.246 45.100 -0.016 0.000 0.967 77 G HN 0.540 nan 8.290 nan 0.000 0.587 78 D N 0.806 121.180 120.400 -0.044 0.000 2.149 78 D HA -0.063 4.786 4.640 0.348 0.000 0.198 78 D C 2.758 179.010 176.300 -0.080 0.000 0.990 78 D CA 2.091 56.052 54.000 -0.065 0.000 0.839 78 D CB -0.396 40.391 40.800 -0.022 0.000 0.948 78 D HN 0.743 nan 8.370 nan 0.000 0.460 79 A N 1.340 124.126 122.820 -0.057 0.000 1.930 79 A HA -0.007 4.521 4.320 0.348 0.000 0.217 79 A C 2.374 179.921 177.584 -0.062 0.000 1.175 79 A CA 1.889 53.895 52.037 -0.052 0.000 0.627 79 A CB -0.515 18.461 19.000 -0.041 0.000 0.815 79 A HN 0.245 nan 8.150 nan 0.000 0.443 80 A N -0.446 122.335 122.820 -0.066 0.000 1.898 80 A HA -0.140 4.388 4.320 0.348 0.000 0.216 80 A C 2.154 179.698 177.584 -0.067 0.000 1.181 80 A CA 1.882 53.893 52.037 -0.043 0.000 0.620 80 A CB -0.356 18.640 19.000 -0.008 0.000 0.819 80 A HN 0.499 nan 8.150 nan 0.000 0.442 81 K N -0.847 119.421 120.400 -0.219 0.000 2.186 81 K HA -0.064 4.464 4.320 0.348 0.000 0.202 81 K C 1.167 177.599 176.600 -0.280 0.000 1.052 81 K CA 1.027 57.017 56.287 -0.495 0.000 0.965 81 K CB -0.065 31.897 32.500 -0.897 0.000 0.746 81 K HN 0.382 nan 8.250 nan 0.000 0.457 82 N N 1.506 120.106 118.700 -0.166 0.000 2.376 82 N HA -0.092 4.857 4.740 0.348 0.000 0.177 82 N C 0.050 175.523 175.510 -0.061 0.000 1.024 82 N CA 0.440 53.430 53.050 -0.101 0.000 0.893 82 N CB -0.064 38.383 38.487 -0.068 0.000 0.980 82 N HN 0.336 nan 8.380 nan 0.000 0.439 83 Q N 1.681 121.451 119.800 -0.050 0.000 2.289 83 Q HA 0.299 4.848 4.340 0.348 0.000 0.273 83 Q C -0.354 175.644 176.000 -0.002 0.000 1.029 83 Q CA -0.138 55.654 55.803 -0.018 0.000 0.896 83 Q CB 0.339 29.071 28.738 -0.010 0.000 1.182 83 Q HN 0.329 nan 8.270 nan 0.000 0.385 84 L N 0.592 121.820 121.223 0.008 0.000 2.334 84 L HA 0.948 5.497 4.340 0.348 0.000 0.276 84 L C -0.541 176.348 176.870 0.031 0.000 1.014 84 L CA -0.494 54.356 54.840 0.018 0.000 0.815 84 L CB 2.430 44.497 42.059 0.013 0.000 1.268 84 L HN 0.731 nan 8.230 nan 0.000 0.428 85 T N -0.033 114.546 114.554 0.041 0.000 2.661 85 T HA 0.268 4.826 4.350 0.348 0.000 0.305 85 T C -0.117 174.613 174.700 0.050 0.000 1.441 85 T CA -0.549 61.579 62.100 0.046 0.000 0.999 85 T CB 1.563 70.466 68.868 0.058 0.000 1.650 85 T HN 0.575 nan 8.240 nan 0.000 0.489 86 S N 1.600 117.330 115.700 0.050 0.000 2.526 86 S HA 0.268 4.947 4.470 0.348 0.000 0.247 86 S C 0.087 174.728 174.600 0.067 0.000 1.076 86 S CA -0.483 57.749 58.200 0.052 0.000 1.105 86 S CB -0.510 62.714 63.200 0.040 0.000 0.793 86 S HN 0.426 nan 8.310 nan 0.000 0.458 87 N N 2.679 121.430 118.700 0.084 0.000 2.886 87 N HA 0.258 5.206 4.740 0.348 0.000 0.285 87 N C -1.948 173.648 175.510 0.143 0.000 1.706 87 N CA -1.737 51.377 53.050 0.106 0.000 0.904 87 N CB 0.951 39.500 38.487 0.103 0.000 1.224 87 N HN 0.148 nan 8.380 nan 0.000 0.488 88 P HA -0.149 nan 4.420 nan 0.000 0.219 88 P C 0.446 177.908 177.300 0.270 0.000 1.146 88 P CA 1.180 64.411 63.100 0.220 0.000 0.808 88 P CB 0.549 32.365 31.700 0.192 0.000 0.779 89 E N 0.098 120.426 120.200 0.212 0.000 2.204 89 E HA -0.108 4.451 4.350 0.348 0.000 0.195 89 E C 1.229 177.990 176.600 0.267 0.000 0.990 89 E CA 0.870 57.408 56.400 0.229 0.000 0.821 89 E CB -0.664 29.130 29.700 0.158 0.000 0.750 89 E HN 0.350 nan 8.360 nan 0.000 0.477 90 N N 0.069 118.914 118.700 0.242 0.000 2.234 90 N HA 0.069 5.017 4.740 0.348 0.000 0.227 90 N C -0.667 175.008 175.510 0.274 0.000 1.151 90 N CA 0.168 53.376 53.050 0.263 0.000 0.865 90 N CB 1.199 39.831 38.487 0.242 0.000 1.066 90 N HN -0.039 nan 8.380 nan 0.000 0.515 91 T N 1.051 115.763 114.554 0.263 0.000 2.770 91 T HA 0.423 4.982 4.350 0.348 0.000 0.283 91 T C 0.038 174.868 174.700 0.217 0.000 0.988 91 T CA -0.364 61.881 62.100 0.241 0.000 0.957 91 T CB 2.257 71.301 68.868 0.294 0.000 0.930 91 T HN -0.268 nan 8.240 nan 0.000 0.443 92 V N 5.718 125.605 119.914 -0.045 0.000 2.513 92 V HA 0.830 5.158 4.120 0.348 0.000 0.299 92 V C -0.536 175.361 176.094 -0.328 0.000 1.035 92 V CA -0.786 61.196 62.300 -0.531 0.000 0.889 92 V CB 0.710 32.161 31.823 -0.620 0.000 0.988 92 V HN 0.887 nan 8.190 nan 0.000 0.440 93 F N 0.289 119.930 119.950 -0.515 0.000 2.779 93 F HA 0.741 5.476 4.527 0.347 0.000 0.316 93 F C -0.030 175.672 175.800 -0.164 0.000 1.164 93 F CA -1.400 56.270 58.000 -0.550 0.000 0.924 93 F CB 0.944 39.225 39.000 -1.197 0.000 1.348 93 F HN 0.399 nan 8.300 nan 0.000 0.467 94 D N -0.434 119.953 120.400 -0.021 0.000 3.041 94 D HA -0.171 4.677 4.640 0.348 0.000 0.220 94 D C 1.210 177.517 176.300 0.013 0.000 1.157 94 D CA 1.160 55.180 54.000 0.033 0.000 0.876 94 D CB -1.134 39.691 40.800 0.042 0.000 1.107 94 D HN 0.969 nan 8.370 nan 0.000 0.422 95 A N -0.099 122.700 122.820 -0.036 0.000 2.121 95 A HA -0.157 4.372 4.320 0.348 0.000 0.218 95 A C 2.018 179.621 177.584 0.031 0.000 1.154 95 A CA 1.828 53.853 52.037 -0.019 0.000 0.679 95 A CB -0.198 18.755 19.000 -0.079 0.000 0.795 95 A HN 0.313 nan 8.150 nan 0.000 0.458 96 K N -0.001 120.434 120.400 0.058 0.000 2.148 96 K HA -0.113 4.415 4.320 0.348 0.000 0.204 96 K C 2.067 178.760 176.600 0.154 0.000 1.050 96 K CA 1.074 57.438 56.287 0.128 0.000 0.942 96 K CB -0.129 32.445 32.500 0.123 0.000 0.724 96 K HN 0.493 nan 8.250 nan 0.000 0.446 97 R N 0.116 120.680 120.500 0.106 0.000 2.120 97 R HA -0.090 4.459 4.340 0.348 0.000 0.234 97 R C 1.975 178.314 176.300 0.066 0.000 1.123 97 R CA 1.085 57.240 56.100 0.091 0.000 0.975 97 R CB -0.141 30.204 30.300 0.075 0.000 0.866 97 R HN 0.255 nan 8.270 nan 0.000 0.446 98 L N 0.227 121.485 121.223 0.057 0.000 2.513 98 L HA 0.225 4.773 4.340 0.348 0.000 0.222 98 L C 1.236 178.109 176.870 0.005 0.000 1.096 98 L CA -0.286 54.577 54.840 0.038 0.000 0.857 98 L CB 0.197 42.296 42.059 0.068 0.000 1.026 98 L HN 0.109 nan 8.230 nan 0.000 0.469 99 I N 1.349 121.919 120.570 -0.000 0.000 2.618 99 I HA 0.059 4.437 4.170 0.348 0.000 0.284 99 I C 1.273 177.317 176.117 -0.120 0.000 1.146 99 I CA 0.946 62.225 61.300 -0.035 0.000 1.425 99 I CB 0.663 38.672 38.000 0.015 0.000 1.383 99 I HN 0.406 nan 8.210 nan 0.000 0.562 100 G N 6.062 114.804 108.800 -0.098 0.000 2.153 100 G HA2 -0.275 3.893 3.960 0.348 0.000 0.252 100 G HA3 -0.275 3.893 3.960 0.348 0.000 0.252 100 G C 0.246 175.089 174.900 -0.096 0.000 0.994 100 G CA -0.016 45.012 45.100 -0.119 0.000 0.698 100 G HN 0.659 nan 8.290 nan 0.000 0.521 101 R N -0.091 120.378 120.500 -0.053 0.000 2.832 101 R HA 0.658 5.206 4.340 0.348 0.000 0.271 101 R C 0.650 176.967 176.300 0.027 0.000 0.996 101 R CA -0.087 55.996 56.100 -0.028 0.000 0.977 101 R CB 1.158 31.437 30.300 -0.034 0.000 1.168 101 R HN 0.304 nan 8.270 nan 0.000 0.482 102 T N -2.262 112.315 114.554 0.038 0.000 2.874 102 T HA 0.036 4.594 4.350 0.348 0.000 0.281 102 T C 1.118 175.898 174.700 0.133 0.000 0.994 102 T CA -0.858 61.301 62.100 0.099 0.000 1.015 102 T CB 1.060 69.979 68.868 0.084 0.000 1.028 102 T HN 0.776 nan 8.240 nan 0.000 0.523 103 W N 2.789 124.112 121.300 0.038 0.000 2.318 103 W HA -0.245 4.624 4.660 0.349 0.000 0.313 103 W C 1.272 177.805 176.519 0.023 0.000 1.221 103 W CA 2.094 59.462 57.345 0.038 0.000 1.266 103 W CB -0.526 28.958 29.460 0.040 0.000 1.150 103 W HN 0.893 nan 8.180 nan 0.000 0.496 104 N N 1.017 119.697 118.700 -0.033 0.000 2.461 104 N HA -0.109 4.840 4.740 0.348 0.000 0.188 104 N C 0.018 175.447 175.510 -0.135 0.000 1.134 104 N CA 0.653 53.616 53.050 -0.146 0.000 0.878 104 N CB -1.189 37.336 38.487 0.064 0.000 0.972 104 N HN -0.060 nan 8.380 nan 0.000 0.456 105 D N 1.296 121.630 120.400 -0.109 0.000 2.487 105 D HA 0.041 4.889 4.640 0.348 0.000 0.243 105 D C -1.442 174.789 176.300 -0.115 0.000 1.154 105 D CA -1.637 52.313 54.000 -0.082 0.000 0.876 105 D CB 1.380 42.147 40.800 -0.054 0.000 1.161 105 D HN 0.031 nan 8.370 nan 0.000 0.478 106 P HA -0.162 nan 4.420 nan 0.000 0.215 106 P C 1.502 178.763 177.300 -0.065 0.000 1.153 106 P CA 1.131 64.184 63.100 -0.077 0.000 0.853 106 P CB 0.132 31.804 31.700 -0.047 0.000 0.788 107 S N -0.899 114.777 115.700 -0.040 0.000 2.374 107 S HA -0.166 4.513 4.470 0.348 0.000 0.227 107 S C 1.920 176.506 174.600 -0.024 0.000 1.037 107 S CA 1.663 59.858 58.200 -0.008 0.000 1.024 107 S CB -1.159 62.042 63.200 0.002 0.000 0.861 107 S HN -0.131 nan 8.310 nan 0.000 0.456 108 V N 2.048 121.915 119.914 -0.077 0.000 2.343 108 V HA -0.140 4.189 4.120 0.348 0.000 0.247 108 V C 2.867 178.839 176.094 -0.203 0.000 1.051 108 V CA 1.833 64.061 62.300 -0.121 0.000 1.036 108 V CB -0.766 30.965 31.823 -0.153 0.000 0.654 108 V HN 0.468 nan 8.190 nan 0.000 0.451 109 Q N -0.090 119.550 119.800 -0.266 0.000 2.096 109 Q HA -0.251 4.297 4.340 0.348 0.000 0.204 109 Q C 2.278 178.185 176.000 -0.156 0.000 0.982 109 Q CA 1.872 57.502 55.803 -0.288 0.000 0.850 109 Q CB -0.467 28.109 28.738 -0.270 0.000 0.901 109 Q HN 0.733 nan 8.270 nan 0.000 0.422 110 Q N 0.192 119.955 119.800 -0.063 0.000 2.050 110 Q HA -0.153 4.396 4.340 0.348 0.000 0.202 110 Q C 1.707 177.803 176.000 0.160 0.000 0.980 110 Q CA 1.272 57.105 55.803 0.049 0.000 0.840 110 Q CB -0.032 28.756 28.738 0.083 0.000 0.898 110 Q HN 0.339 nan 8.270 nan 0.000 0.424 111 D N 0.831 121.305 120.400 0.123 0.000 2.117 111 D HA -0.128 4.721 4.640 0.348 0.000 0.198 111 D C 1.926 178.283 176.300 0.096 0.000 0.982 111 D CA 0.960 55.072 54.000 0.188 0.000 0.828 111 D CB -0.199 40.677 40.800 0.127 0.000 0.967 111 D HN 0.413 nan 8.370 nan 0.000 0.464 112 I N -1.149 119.392 120.570 -0.048 0.000 2.700 112 I HA -0.153 4.226 4.170 0.348 0.000 0.261 112 I C 1.687 177.693 176.117 -0.186 0.000 1.219 112 I CA 1.084 62.302 61.300 -0.138 0.000 1.463 112 I CB -0.129 37.796 38.000 -0.125 0.000 1.092 112 I HN -0.201 nan 8.210 nan 0.000 0.452 113 K N 0.857 121.111 120.400 -0.243 0.000 2.148 113 K HA -0.014 4.515 4.320 0.348 0.000 0.204 113 K C 1.241 177.484 176.600 -0.595 0.000 1.050 113 K CA 1.526 57.523 56.287 -0.483 0.000 0.942 113 K CB -0.145 31.890 32.500 -0.775 0.000 0.724 113 K HN 0.403 nan 8.250 nan 0.000 0.446 114 F N 0.256 120.135 119.950 -0.118 0.000 2.695 114 F HA 0.209 4.947 4.527 0.350 0.000 0.303 114 F C 0.330 176.057 175.800 -0.121 0.000 1.091 114 F CA -0.255 57.690 58.000 -0.092 0.000 1.300 114 F CB 0.301 39.260 39.000 -0.069 0.000 1.071 114 F HN -0.212 nan 8.300 nan 0.000 0.578 115 L N 2.885 124.027 121.223 -0.135 0.000 2.295 115 L HA 0.308 4.856 4.340 0.348 0.000 0.285 115 L C -1.264 175.338 176.870 -0.446 0.000 1.035 115 L CA -1.648 52.929 54.840 -0.438 0.000 0.806 115 L CB 1.474 42.991 42.059 -0.903 0.000 1.214 115 L HN -0.196 nan 8.230 nan 0.000 0.426 116 P HA -0.040 nan 4.420 nan 0.000 0.231 116 P C 0.044 177.342 177.300 -0.004 0.000 1.168 116 P CA 0.494 63.568 63.100 -0.044 0.000 0.779 116 P CB 0.035 31.837 31.700 0.170 0.000 0.844 117 F N -0.158 119.815 119.950 0.040 0.000 2.370 117 F HA 0.598 5.333 4.527 0.347 0.000 0.319 117 F C 0.650 176.476 175.800 0.043 0.000 1.129 117 F CA -1.946 56.083 58.000 0.048 0.000 1.109 117 F CB 0.231 39.252 39.000 0.034 0.000 1.262 117 F HN -0.420 nan 8.300 nan 0.000 0.534 118 K N 1.093 121.658 120.400 0.276 0.000 2.298 118 K HA 0.541 5.069 4.320 0.348 0.000 0.280 118 K C -1.486 175.277 176.600 0.272 0.000 1.032 118 K CA -0.410 55.989 56.287 0.187 0.000 0.958 118 K CB 0.923 33.509 32.500 0.144 0.000 0.978 118 K HN 0.644 nan 8.250 nan 0.000 0.472 119 V N 5.622 125.674 119.914 0.229 0.000 2.483 119 V HA 0.340 4.668 4.120 0.348 0.000 0.297 119 V C -0.672 175.631 176.094 0.347 0.000 1.027 119 V CA -0.923 61.570 62.300 0.322 0.000 0.855 119 V CB 1.383 33.401 31.823 0.325 0.000 0.995 119 V HN 0.621 nan 8.190 nan 0.000 0.424 120 V N 1.248 121.270 119.914 0.179 0.000 2.815 120 V HA 0.656 4.985 4.120 0.348 0.000 0.314 120 V C -0.093 175.742 176.094 -0.432 0.000 1.064 120 V CA -0.897 61.285 62.300 -0.198 0.000 0.952 120 V CB 1.889 33.613 31.823 -0.165 0.000 1.020 120 V HN 0.901 nan 8.190 nan 0.000 0.439 121 E N 2.428 121.924 120.200 -1.174 0.000 2.415 121 E HA 0.279 4.837 4.350 0.348 0.000 0.260 121 E C -0.455 175.877 176.600 -0.447 0.000 1.016 121 E CA 0.047 55.899 56.400 -0.914 0.000 0.924 121 E CB 0.514 29.427 29.700 -1.311 0.000 0.961 121 E HN 0.752 nan 8.360 nan 0.000 0.459 122 K N 3.949 124.184 120.400 -0.276 0.000 2.565 122 K HA 0.142 4.670 4.320 0.348 0.000 0.251 122 K C -0.864 175.576 176.600 -0.265 0.000 0.956 122 K CA -0.611 55.428 56.287 -0.414 0.000 0.809 122 K CB 0.826 32.815 32.500 -0.852 0.000 1.267 122 K HN 0.455 nan 8.250 nan 0.000 0.438 123 K N 2.884 123.163 120.400 -0.201 0.000 3.016 123 K HA -0.256 4.272 4.320 0.348 0.000 0.262 123 K C -0.220 176.398 176.600 0.030 0.000 1.043 123 K CA 1.320 57.568 56.287 -0.066 0.000 0.761 123 K CB -2.063 30.420 32.500 -0.028 0.000 1.230 123 K HN 1.186 nan 8.250 nan 0.000 0.485 124 T N -5.189 109.378 114.554 0.021 0.000 7.013 124 T HA -0.265 4.293 4.350 0.348 0.000 0.288 124 T C 0.121 174.931 174.700 0.184 0.000 2.146 124 T CA 1.909 64.061 62.100 0.088 0.000 3.498 124 T CB -1.024 67.891 68.868 0.078 0.000 1.517 124 T HN 0.487 nan 8.240 nan 0.000 1.113 125 K N 2.076 122.611 120.400 0.225 0.000 2.211 125 K HA 0.625 5.154 4.320 0.348 0.000 0.237 125 K C -2.899 173.954 176.600 0.422 0.000 1.002 125 K CA -2.427 54.043 56.287 0.305 0.000 0.885 125 K CB 1.306 33.990 32.500 0.307 0.000 1.136 125 K HN 0.041 nan 8.250 nan 0.000 0.448 126 P HA 0.081 nan 4.420 nan 0.000 0.266 126 P C -1.319 176.191 177.300 0.350 0.000 1.586 126 P CA -0.102 63.270 63.100 0.455 0.000 1.088 126 P CB -0.053 31.834 31.700 0.312 0.000 1.584 127 Y N 2.640 123.033 120.300 0.156 0.000 2.304 127 Y HA 0.234 4.993 4.550 0.348 0.000 0.327 127 Y C 1.215 177.206 175.900 0.151 0.000 1.209 127 Y CA -0.256 57.911 58.100 0.112 0.000 1.299 127 Y CB 0.580 39.056 38.460 0.028 0.000 1.249 127 Y HN 0.223 nan 8.280 nan 0.000 0.519 128 I N 2.473 123.200 120.570 0.262 0.000 2.396 128 I HA 0.182 4.560 4.170 0.348 0.000 0.292 128 I C -0.149 176.114 176.117 0.244 0.000 0.999 128 I CA -0.248 61.210 61.300 0.263 0.000 1.310 128 I CB 1.031 39.108 38.000 0.128 0.000 1.404 128 I HN 0.470 nan 8.210 nan 0.000 0.496 129 Q N 6.319 126.248 119.800 0.215 0.000 2.348 129 Q HA 0.695 5.243 4.340 0.348 0.000 0.265 129 Q C -1.380 174.701 176.000 0.135 0.000 0.998 129 Q CA -0.662 55.214 55.803 0.122 0.000 0.831 129 Q CB 1.602 30.387 28.738 0.079 0.000 1.251 129 Q HN 0.632 nan 8.270 nan 0.000 0.456 130 V N 0.109 120.075 119.914 0.086 0.000 3.040 130 V HA 0.519 4.848 4.120 0.348 0.000 0.312 130 V C -0.710 175.369 176.094 -0.024 0.000 1.115 130 V CA -1.166 61.177 62.300 0.072 0.000 0.998 130 V CB 1.968 33.863 31.823 0.119 0.000 1.042 130 V HN 0.715 nan 8.190 nan 0.000 0.433 131 D N 1.186 121.593 120.400 0.011 0.000 2.325 131 D HA 0.297 5.145 4.640 0.348 0.000 0.251 131 D C 0.412 176.680 176.300 -0.053 0.000 1.196 131 D CA -0.033 53.961 54.000 -0.011 0.000 0.866 131 D CB 1.345 42.169 40.800 0.039 0.000 1.101 131 D HN 0.578 nan 8.370 nan 0.000 0.476 132 I N 2.602 123.090 120.570 -0.136 0.000 3.564 132 I HA 0.218 4.597 4.170 0.348 0.000 0.294 132 I C 0.797 176.943 176.117 0.047 0.000 1.289 132 I CA 0.599 61.795 61.300 -0.172 0.000 1.325 132 I CB -0.275 37.595 38.000 -0.218 0.000 1.039 132 I HN 0.669 nan 8.210 nan 0.000 0.474 133 G N -0.738 108.094 108.800 0.053 0.000 3.313 133 G HA2 0.363 4.532 3.960 0.348 0.000 0.659 133 G HA3 0.363 4.532 3.960 0.348 0.000 0.659 133 G C 0.376 175.300 174.900 0.039 0.000 1.286 133 G CA -0.601 44.540 45.100 0.068 0.000 1.077 133 G HN 0.621 nan 8.290 nan 0.000 0.551 134 G N 0.145 108.968 108.800 0.039 0.000 2.198 134 G HA2 0.382 4.551 3.960 0.348 0.000 0.257 134 G HA3 0.382 4.551 3.960 0.348 0.000 0.257 134 G C 2.092 177.002 174.900 0.017 0.000 1.042 134 G CA 1.207 46.323 45.100 0.027 0.000 0.791 134 G HN 3.040 nan 8.290 nan 0.000 0.502 135 G N -1.964 106.846 108.800 0.017 0.000 2.162 135 G HA2 -0.252 3.916 3.960 0.348 0.000 0.260 135 G HA3 -0.252 3.916 3.960 0.348 0.000 0.260 135 G C 0.334 175.230 174.900 -0.007 0.000 0.976 135 G CA 0.914 46.019 45.100 0.008 0.000 0.655 135 G HN 1.146 nan 8.290 nan 0.000 0.533 136 Q N 1.372 121.164 119.800 -0.013 0.000 2.295 136 Q HA 0.391 4.940 4.340 0.348 0.000 0.259 136 Q C 0.205 176.169 176.000 -0.060 0.000 0.976 136 Q CA 0.399 56.182 55.803 -0.033 0.000 0.923 136 Q CB 0.997 29.718 28.738 -0.028 0.000 1.185 136 Q HN 0.369 nan 8.270 nan 0.000 0.410 137 T N 3.202 117.713 114.554 -0.073 0.000 2.806 137 T HA 0.425 4.984 4.350 0.348 0.000 0.290 137 T C 0.190 174.794 174.700 -0.161 0.000 0.966 137 T CA -0.549 61.492 62.100 -0.098 0.000 1.060 137 T CB 1.323 70.145 68.868 -0.076 0.000 0.927 137 T HN 0.194 nan 8.240 nan 0.000 0.485 138 K N 1.888 122.144 120.400 -0.240 0.000 2.318 138 K HA 0.584 5.113 4.320 0.348 0.000 0.249 138 K C -0.173 176.126 176.600 -0.501 0.000 0.942 138 K CA -0.848 55.174 56.287 -0.441 0.000 0.808 138 K CB 1.850 33.959 32.500 -0.652 0.000 1.189 138 K HN 0.749 nan 8.250 nan 0.000 0.428 139 T N -0.659 113.587 114.554 -0.513 0.000 2.824 139 T HA 0.625 5.183 4.350 0.348 0.000 0.280 139 T C -0.517 173.929 174.700 -0.422 0.000 0.995 139 T CA -0.642 61.292 62.100 -0.276 0.000 1.009 139 T CB 0.251 69.095 68.868 -0.040 0.000 0.955 139 T HN 0.231 nan 8.240 nan 0.000 0.452 140 F N 1.124 121.153 119.950 0.131 0.000 2.529 140 F HA 0.672 5.407 4.527 0.348 0.000 0.320 140 F C 0.682 176.284 175.800 -0.331 0.000 1.118 140 F CA -1.251 56.738 58.000 -0.019 0.000 0.915 140 F CB 1.598 40.582 39.000 -0.027 0.000 1.161 140 F HN 0.935 nan 8.300 nan 0.000 0.445 141 A N 4.038 126.511 122.820 -0.579 0.000 2.466 141 A HA 0.320 4.849 4.320 0.348 0.000 0.238 141 A C -1.712 175.694 177.584 -0.296 0.000 1.074 141 A CA -0.942 50.562 52.037 -0.890 0.000 0.774 141 A CB -0.066 18.518 19.000 -0.693 0.000 1.015 141 A HN 0.626 nan 8.150 nan 0.000 0.498 142 P HA -0.220 nan 4.420 nan 0.000 0.216 142 P C 1.312 178.566 177.300 -0.077 0.000 1.150 142 P CA 1.706 64.750 63.100 -0.093 0.000 0.843 142 P CB 0.067 31.738 31.700 -0.048 0.000 0.787 143 E N 0.526 120.677 120.200 -0.082 0.000 2.268 143 E HA -0.206 4.353 4.350 0.348 0.000 0.195 143 E C 1.489 178.067 176.600 -0.037 0.000 0.995 143 E CA 1.261 57.632 56.400 -0.047 0.000 0.836 143 E CB -0.844 28.835 29.700 -0.036 0.000 0.763 143 E HN 0.381 nan 8.360 nan 0.000 0.491 144 E N 0.371 120.548 120.200 -0.039 0.000 2.112 144 E HA -0.055 4.504 4.350 0.348 0.000 0.190 144 E C 2.161 178.740 176.600 -0.036 0.000 0.979 144 E CA 0.514 56.921 56.400 0.012 0.000 0.814 144 E CB 0.049 29.818 29.700 0.116 0.000 0.762 144 E HN 0.218 nan 8.360 nan 0.000 0.460 145 I N 1.039 121.563 120.570 -0.076 0.000 2.179 145 I HA -0.209 4.170 4.170 0.348 0.000 0.242 145 I C 2.242 178.294 176.117 -0.108 0.000 1.088 145 I CA 1.286 62.500 61.300 -0.144 0.000 1.357 145 I CB -1.011 36.889 38.000 -0.167 0.000 1.051 145 I HN -0.025 nan 8.210 nan 0.000 0.409 146 S N 0.699 116.358 115.700 -0.069 0.000 2.453 146 S HA 0.011 4.689 4.470 0.348 0.000 0.231 146 S C 2.134 176.712 174.600 -0.036 0.000 1.005 146 S CA 0.945 59.119 58.200 -0.044 0.000 0.949 146 S CB -0.089 63.101 63.200 -0.018 0.000 0.774 146 S HN 0.527 nan 8.310 nan 0.000 0.510 147 A N 1.198 123.997 122.820 -0.035 0.000 1.968 147 A HA 0.030 4.559 4.320 0.348 0.000 0.217 147 A C 2.040 179.604 177.584 -0.034 0.000 1.169 147 A CA 1.004 53.026 52.037 -0.024 0.000 0.638 147 A CB -0.473 18.521 19.000 -0.011 0.000 0.812 147 A HN 0.462 nan 8.150 nan 0.000 0.446 148 M N -0.734 118.831 119.600 -0.060 0.000 2.086 148 M HA -0.132 4.556 4.480 0.348 0.000 0.261 148 M C 2.081 178.343 176.300 -0.065 0.000 1.067 148 M CA 1.460 56.713 55.300 -0.077 0.000 1.116 148 M CB -0.415 32.102 32.600 -0.139 0.000 1.348 148 M HN 0.247 nan 8.290 nan 0.000 0.407 149 V N 0.684 120.561 119.914 -0.061 0.000 2.295 149 V HA -0.267 4.062 4.120 0.348 0.000 0.246 149 V C 2.264 178.344 176.094 -0.023 0.000 1.049 149 V CA 1.688 63.964 62.300 -0.039 0.000 1.024 149 V CB -0.736 31.067 31.823 -0.033 0.000 0.648 149 V HN 0.466 nan 8.190 nan 0.000 0.447 150 L N -0.286 120.924 121.223 -0.020 0.000 2.083 150 L HA -0.164 4.385 4.340 0.348 0.000 0.209 150 L C 2.649 179.513 176.870 -0.011 0.000 1.083 150 L CA 1.812 56.644 54.840 -0.012 0.000 0.752 150 L CB -0.967 41.085 42.059 -0.011 0.000 0.899 150 L HN 0.368 nan 8.230 nan 0.000 0.433 151 T N -0.656 113.889 114.554 -0.015 0.000 2.720 151 T HA -0.249 4.310 4.350 0.348 0.000 0.268 151 T C 1.909 176.604 174.700 -0.010 0.000 1.037 151 T CA 1.601 63.694 62.100 -0.011 0.000 1.144 151 T CB -0.131 68.728 68.868 -0.015 0.000 0.864 151 T HN 0.089 nan 8.240 nan 0.000 0.444 152 K N 1.046 121.437 120.400 -0.016 0.000 2.057 152 K HA -0.000 4.528 4.320 0.348 0.000 0.207 152 K C 2.115 178.715 176.600 -0.001 0.000 1.049 152 K CA 1.320 57.600 56.287 -0.011 0.000 0.931 152 K CB -0.373 32.117 32.500 -0.016 0.000 0.714 152 K HN 0.161 nan 8.250 nan 0.000 0.440 153 M N 0.795 120.394 119.600 -0.001 0.000 2.175 153 M HA -0.073 4.616 4.480 0.348 0.000 0.264 153 M C 2.068 178.371 176.300 0.005 0.000 1.063 153 M CA 1.547 56.848 55.300 0.002 0.000 1.119 153 M CB -0.998 31.602 32.600 0.000 0.000 1.377 153 M HN 0.182 nan 8.290 nan 0.000 0.415 154 K N 0.730 121.133 120.400 0.006 0.000 2.032 154 K HA -0.203 4.325 4.320 0.348 0.000 0.209 154 K C 1.861 178.474 176.600 0.021 0.000 1.048 154 K CA 1.733 58.029 56.287 0.013 0.000 0.927 154 K CB 0.024 32.529 32.500 0.009 0.000 0.712 154 K HN 0.361 nan 8.250 nan 0.000 0.441 155 E N -0.565 119.645 120.200 0.016 0.000 2.077 155 E HA -0.138 4.421 4.350 0.348 0.000 0.193 155 E C 1.912 178.531 176.600 0.030 0.000 0.989 155 E CA 1.780 58.193 56.400 0.021 0.000 0.800 155 E CB 0.013 29.721 29.700 0.012 0.000 0.746 155 E HN 0.321 nan 8.360 nan 0.000 0.452 156 T N 0.519 115.088 114.554 0.025 0.000 2.720 156 T HA -0.203 4.356 4.350 0.348 0.000 0.268 156 T C 1.899 176.629 174.700 0.050 0.000 1.037 156 T CA 1.346 63.465 62.100 0.030 0.000 1.144 156 T CB -0.228 68.647 68.868 0.011 0.000 0.864 156 T HN 0.263 nan 8.240 nan 0.000 0.444 157 A N 1.365 124.210 122.820 0.040 0.000 1.897 157 A HA -0.052 4.476 4.320 0.348 0.000 0.215 157 A C 2.184 179.841 177.584 0.121 0.000 1.181 157 A CA 1.328 53.402 52.037 0.063 0.000 0.620 157 A CB -0.426 18.593 19.000 0.032 0.000 0.821 157 A HN 0.553 nan 8.150 nan 0.000 0.443 158 E N -0.041 120.208 120.200 0.081 0.000 2.106 158 E HA -0.086 4.472 4.350 0.348 0.000 0.192 158 E C 2.259 178.901 176.600 0.071 0.000 0.984 158 E CA 0.847 57.290 56.400 0.071 0.000 0.806 158 E CB -0.284 29.444 29.700 0.046 0.000 0.750 158 E HN 0.606 nan 8.360 nan 0.000 0.458 159 A N 0.843 123.708 122.820 0.074 0.000 1.933 159 A HA -0.220 4.309 4.320 0.348 0.000 0.218 159 A C 2.020 179.658 177.584 0.089 0.000 1.175 159 A CA 1.435 53.512 52.037 0.066 0.000 0.628 159 A CB -0.653 18.383 19.000 0.061 0.000 0.814 159 A HN 0.469 nan 8.150 nan 0.000 0.444 160 Y N -0.298 120.000 120.300 -0.003 0.000 2.314 160 Y HA 0.112 4.871 4.550 0.349 0.000 0.294 160 Y C 1.767 177.662 175.900 -0.008 0.000 1.119 160 Y CA 1.346 59.442 58.100 -0.007 0.000 1.179 160 Y CB -0.040 38.415 38.460 -0.009 0.000 1.025 160 Y HN 0.167 nan 8.280 nan 0.000 0.541 161 L N -0.500 120.789 121.223 0.110 0.000 2.209 161 L HA 0.178 4.727 4.340 0.348 0.000 0.207 161 L C 1.795 178.639 176.870 -0.043 0.000 1.094 161 L CA 0.924 55.779 54.840 0.025 0.000 0.790 161 L CB -0.467 41.670 42.059 0.129 0.000 0.932 161 L HN 0.466 nan 8.230 nan 0.000 0.447 162 G N 1.131 109.921 108.800 -0.016 0.000 2.137 162 G HA2 -0.261 3.907 3.960 0.348 0.000 0.237 162 G HA3 -0.261 3.907 3.960 0.348 0.000 0.237 162 G C 0.086 174.983 174.900 -0.005 0.000 1.002 162 G CA 0.573 45.658 45.100 -0.025 0.000 0.702 162 G HN 0.497 nan 8.290 nan 0.000 0.515 163 K N -1.351 119.057 120.400 0.013 0.000 2.555 163 K HA 0.738 5.267 4.320 0.348 0.000 0.279 163 K C -0.295 176.324 176.600 0.031 0.000 0.986 163 K CA -1.410 54.889 56.287 0.019 0.000 0.880 163 K CB 1.404 33.914 32.500 0.017 0.000 1.474 163 K HN -0.061 nan 8.250 nan 0.000 0.433 164 K N 0.738 121.156 120.400 0.030 0.000 2.230 164 K HA 0.300 4.829 4.320 0.348 0.000 0.253 164 K C -0.339 176.289 176.600 0.048 0.000 1.008 164 K CA -0.485 55.824 56.287 0.037 0.000 0.910 164 K CB 1.029 33.548 32.500 0.033 0.000 0.994 164 K HN 0.421 nan 8.250 nan 0.000 0.495 165 V N 0.796 120.742 119.914 0.053 0.000 2.789 165 V HA 0.236 4.565 4.120 0.348 0.000 0.311 165 V C 0.794 176.934 176.094 0.077 0.000 1.073 165 V CA -0.458 61.883 62.300 0.069 0.000 0.921 165 V CB 2.001 33.860 31.823 0.061 0.000 1.009 165 V HN 1.038 nan 8.190 nan 0.000 0.426 166 T N -0.792 113.843 114.554 0.136 0.000 2.969 166 T HA 0.317 4.876 4.350 0.348 0.000 0.258 166 T C 0.168 174.869 174.700 0.003 0.000 0.962 166 T CA 0.203 62.379 62.100 0.126 0.000 0.903 166 T CB 0.102 69.117 68.868 0.244 0.000 1.177 166 T HN 0.596 nan 8.240 nan 0.000 0.511 167 H N 0.807 119.882 119.070 0.009 0.000 2.679 167 H HA 0.849 5.614 4.556 0.347 0.000 0.360 167 H C -0.707 174.623 175.328 0.004 0.000 1.105 167 H CA -0.250 55.801 56.048 0.006 0.000 1.196 167 H CB 1.995 31.759 29.762 0.004 0.000 1.636 167 H HN 0.496 nan 8.280 nan 0.000 0.531 168 A N 2.183 125.044 122.820 0.068 0.000 2.475 168 A HA 0.617 5.145 4.320 0.348 0.000 0.301 168 A C -1.215 176.387 177.584 0.030 0.000 1.059 168 A CA -0.677 51.383 52.037 0.039 0.000 0.710 168 A CB 1.313 20.319 19.000 0.011 0.000 1.288 168 A HN 0.468 nan 8.150 nan 0.000 0.408 169 V N 2.110 122.035 119.914 0.019 0.000 2.383 169 V HA 0.451 4.780 4.120 0.348 0.000 0.275 169 V C -0.368 175.722 176.094 -0.007 0.000 1.036 169 V CA -0.238 62.065 62.300 0.005 0.000 0.889 169 V CB 1.172 32.995 31.823 -0.001 0.000 0.985 169 V HN 0.631 nan 8.190 nan 0.000 0.459 170 V N 4.594 124.501 119.914 -0.012 0.000 2.540 170 V HA 0.518 4.847 4.120 0.348 0.000 0.302 170 V C 0.360 176.432 176.094 -0.038 0.000 1.035 170 V CA -0.557 61.731 62.300 -0.020 0.000 0.873 170 V CB 2.319 34.134 31.823 -0.012 0.000 0.992 170 V HN 0.975 nan 8.190 nan 0.000 0.428 171 T N 2.013 116.532 114.554 -0.059 0.000 2.918 171 T HA 0.837 5.395 4.350 0.348 0.000 0.283 171 T C -0.329 174.275 174.700 -0.160 0.000 1.001 171 T CA -0.555 61.485 62.100 -0.099 0.000 1.041 171 T CB 1.796 70.602 68.868 -0.103 0.000 1.028 171 T HN 1.061 nan 8.240 nan 0.000 0.511 172 V N -2.590 117.176 119.914 -0.247 0.000 3.147 172 V HA 0.740 5.069 4.120 0.348 0.000 0.306 172 V C -3.272 172.453 176.094 -0.615 0.000 1.209 172 V CA -3.162 58.837 62.300 -0.501 0.000 1.023 172 V CB 1.452 33.077 31.823 -0.331 0.000 1.059 172 V HN 0.702 nan 8.190 nan 0.000 0.435 173 P HA 0.267 nan 4.420 nan 0.000 0.268 173 P C 0.755 177.678 177.300 -0.628 0.000 1.208 173 P CA 0.653 63.240 63.100 -0.856 0.000 0.777 173 P CB 0.911 31.764 31.700 -1.411 0.000 0.875 174 A N 2.698 125.297 122.820 -0.369 0.000 2.019 174 A HA -0.207 4.321 4.320 0.348 0.000 0.219 174 A C 1.608 179.148 177.584 -0.074 0.000 1.164 174 A CA 1.612 53.550 52.037 -0.164 0.000 0.644 174 A CB -1.627 17.332 19.000 -0.068 0.000 0.805 174 A HN 0.750 nan 8.150 nan 0.000 0.449 175 Y N -3.967 116.357 120.300 0.040 0.000 2.544 175 Y HA 0.413 5.170 4.550 0.345 0.000 0.286 175 Y C 0.309 176.329 175.900 0.200 0.000 1.141 175 Y CA -1.647 56.505 58.100 0.087 0.000 1.299 175 Y CB -0.777 37.716 38.460 0.055 0.000 1.030 175 Y HN 0.053 nan 8.280 nan 0.000 0.543 176 F N 4.714 124.456 119.950 -0.347 0.000 2.604 176 F HA -0.030 4.706 4.527 0.350 0.000 0.393 176 F C 0.839 176.613 175.800 -0.044 0.000 1.043 176 F CA -0.489 57.414 58.000 -0.162 0.000 1.227 176 F CB -0.281 38.584 39.000 -0.224 0.000 1.016 176 F HN 0.372 nan 8.300 nan 0.000 0.556 177 N N 1.921 120.634 118.700 0.021 0.000 2.495 177 N HA 0.114 5.062 4.740 0.348 0.000 0.294 177 N C 0.640 176.136 175.510 -0.024 0.000 1.276 177 N CA -0.408 52.645 53.050 0.005 0.000 0.973 177 N CB 0.152 38.633 38.487 -0.010 0.000 1.143 177 N HN 0.332 nan 8.380 nan 0.000 0.589 178 D N -0.358 120.033 120.400 -0.014 0.000 2.106 178 D HA -0.149 4.699 4.640 0.348 0.000 0.191 178 D C 1.679 177.959 176.300 -0.034 0.000 0.997 178 D CA 2.490 56.482 54.000 -0.012 0.000 0.834 178 D CB -0.780 40.017 40.800 -0.005 0.000 0.956 178 D HN 0.699 nan 8.370 nan 0.000 0.448 179 A N 0.471 123.257 122.820 -0.057 0.000 1.929 179 A HA -0.179 4.350 4.320 0.348 0.000 0.216 179 A C 2.123 179.639 177.584 -0.113 0.000 1.176 179 A CA 1.232 53.230 52.037 -0.066 0.000 0.628 179 A CB -0.497 18.469 19.000 -0.057 0.000 0.816 179 A HN 0.222 nan 8.150 nan 0.000 0.444 180 Q N -0.527 119.142 119.800 -0.218 0.000 2.050 180 Q HA -0.165 4.383 4.340 0.348 0.000 0.202 180 Q C 2.335 178.254 176.000 -0.136 0.000 0.980 180 Q CA 1.614 57.178 55.803 -0.398 0.000 0.840 180 Q CB -0.188 27.920 28.738 -1.050 0.000 0.898 180 Q HN 0.609 nan 8.270 nan 0.000 0.424 181 R N 0.240 120.727 120.500 -0.022 0.000 2.081 181 R HA -0.182 4.367 4.340 0.348 0.000 0.235 181 R C 2.330 178.653 176.300 0.037 0.000 1.131 181 R CA 1.453 57.601 56.100 0.080 0.000 0.960 181 R CB -0.132 30.211 30.300 0.072 0.000 0.856 181 R HN 0.141 nan 8.270 nan 0.000 0.436 182 Q N 0.570 120.373 119.800 0.005 0.000 2.079 182 Q HA -0.048 4.501 4.340 0.348 0.000 0.200 182 Q C 1.879 177.880 176.000 0.001 0.000 0.974 182 Q CA 1.942 57.746 55.803 0.003 0.000 0.840 182 Q CB -0.215 28.521 28.738 -0.003 0.000 0.898 182 Q HN 0.334 nan 8.270 nan 0.000 0.430 183 A N -0.849 121.964 122.820 -0.011 0.000 1.972 183 A HA -0.150 4.378 4.320 0.348 0.000 0.219 183 A C 2.210 179.800 177.584 0.010 0.000 1.169 183 A CA 1.864 53.894 52.037 -0.011 0.000 0.635 183 A CB -0.839 18.139 19.000 -0.036 0.000 0.810 183 A HN 0.479 nan 8.150 nan 0.000 0.446 184 T N -0.212 114.364 114.554 0.038 0.000 2.904 184 T HA -0.075 4.484 4.350 0.348 0.000 0.267 184 T C 1.867 176.584 174.700 0.028 0.000 1.059 184 T CA 1.527 63.662 62.100 0.058 0.000 1.137 184 T CB -0.103 68.836 68.868 0.117 0.000 0.879 184 T HN 0.537 nan 8.240 nan 0.000 0.467 185 K N 0.829 121.241 120.400 0.020 0.000 2.103 185 K HA -0.060 4.468 4.320 0.348 0.000 0.204 185 K C 1.920 178.518 176.600 -0.002 0.000 1.052 185 K CA 1.135 57.425 56.287 0.006 0.000 0.945 185 K CB -0.032 32.471 32.500 0.005 0.000 0.722 185 K HN 0.253 nan 8.250 nan 0.000 0.443 186 D N 0.865 121.265 120.400 0.000 0.000 2.178 186 D HA -0.102 4.747 4.640 0.348 0.000 0.202 186 D C 1.826 178.124 176.300 -0.003 0.000 0.974 186 D CA 0.965 54.964 54.000 -0.002 0.000 0.841 186 D CB -0.073 40.727 40.800 -0.000 0.000 0.953 186 D HN 0.158 nan 8.370 nan 0.000 0.478 187 A N 1.136 123.954 122.820 -0.002 0.000 1.908 187 A HA -0.072 4.457 4.320 0.348 0.000 0.218 187 A C 2.394 179.974 177.584 -0.007 0.000 1.181 187 A CA 2.150 54.184 52.037 -0.005 0.000 0.627 187 A CB -1.120 17.879 19.000 -0.001 0.000 0.818 187 A HN 0.304 nan 8.150 nan 0.000 0.445 188 G N -1.160 107.635 108.800 -0.009 0.000 2.421 188 G HA2 -0.169 4.000 3.960 0.348 0.000 0.216 188 G HA3 -0.169 4.000 3.960 0.348 0.000 0.216 188 G C 1.597 176.482 174.900 -0.024 0.000 1.171 188 G CA 1.666 46.756 45.100 -0.018 0.000 0.775 188 G HN 0.423 nan 8.290 nan 0.000 0.543 189 T N 1.440 115.981 114.554 -0.022 0.000 2.684 189 T HA -0.094 4.465 4.350 0.348 0.000 0.267 189 T C 2.399 177.091 174.700 -0.013 0.000 1.036 189 T CA 1.178 63.264 62.100 -0.024 0.000 1.148 189 T CB -0.212 68.645 68.868 -0.017 0.000 0.863 189 T HN 0.255 nan 8.240 nan 0.000 0.436 190 I N 1.396 121.964 120.570 -0.004 0.000 2.208 190 I HA -0.200 4.179 4.170 0.348 0.000 0.245 190 I C 2.696 178.815 176.117 0.003 0.000 1.097 190 I CA 1.257 62.561 61.300 0.006 0.000 1.363 190 I CB -0.408 37.600 38.000 0.013 0.000 1.051 190 I HN 0.179 nan 8.210 nan 0.000 0.413 191 A N 0.385 123.202 122.820 -0.004 0.000 2.239 191 A HA 0.216 4.744 4.320 0.348 0.000 0.209 191 A C 1.822 179.401 177.584 -0.008 0.000 1.171 191 A CA 0.840 52.873 52.037 -0.006 0.000 0.768 191 A CB -0.882 18.112 19.000 -0.010 0.000 0.790 191 A HN 0.648 nan 8.150 nan 0.000 0.478 192 G N -1.454 107.338 108.800 -0.013 0.000 2.147 192 G HA2 -0.208 3.961 3.960 0.348 0.000 0.244 192 G HA3 -0.208 3.961 3.960 0.348 0.000 0.244 192 G C -0.116 174.762 174.900 -0.037 0.000 1.005 192 G CA 0.427 45.515 45.100 -0.019 0.000 0.713 192 G HN 0.496 nan 8.290 nan 0.000 0.515 193 L N -0.210 120.983 121.223 -0.050 0.000 2.329 193 L HA 0.455 5.004 4.340 0.348 0.000 0.279 193 L C 0.391 177.184 176.870 -0.129 0.000 1.014 193 L CA -0.902 53.891 54.840 -0.079 0.000 0.814 193 L CB 1.971 44.004 42.059 -0.043 0.000 1.257 193 L HN 0.243 nan 8.230 nan 0.000 0.424 194 N N 1.675 120.221 118.700 -0.257 0.000 2.437 194 N HA 0.254 5.203 4.740 0.348 0.000 0.243 194 N C -0.892 174.516 175.510 -0.171 0.000 1.041 194 N CA -0.575 52.304 53.050 -0.285 0.000 0.940 194 N CB 1.033 39.155 38.487 -0.608 0.000 1.133 194 N HN 0.327 nan 8.380 nan 0.000 0.506 195 V N 6.268 126.135 119.914 -0.079 0.000 2.364 195 V HA -0.015 4.314 4.120 0.348 0.000 0.252 195 V C 1.435 177.526 176.094 -0.006 0.000 1.075 195 V CA 0.251 62.533 62.300 -0.029 0.000 1.033 195 V CB 0.090 31.904 31.823 -0.016 0.000 1.116 195 V HN 0.894 nan 8.190 nan 0.000 0.488 196 M N 3.202 122.816 119.600 0.024 0.000 2.254 196 M HA 0.056 4.745 4.480 0.348 0.000 0.265 196 M C 0.959 177.278 176.300 0.032 0.000 1.066 196 M CA 1.543 56.875 55.300 0.053 0.000 1.123 196 M CB 0.058 32.716 32.600 0.096 0.000 1.388 196 M HN 0.427 nan 8.290 nan 0.000 0.425 197 R N 0.241 120.754 120.500 0.021 0.000 2.564 197 R HA 0.478 5.027 4.340 0.348 0.000 0.284 197 R C -1.373 174.930 176.300 0.005 0.000 1.031 197 R CA -0.401 55.707 56.100 0.013 0.000 0.904 197 R CB 2.368 32.675 30.300 0.012 0.000 1.199 197 R HN 0.006 nan 8.270 nan 0.000 0.443 198 I N 5.069 125.641 120.570 0.004 0.000 2.331 198 I HA 0.381 4.760 4.170 0.348 0.000 0.292 198 I C 0.024 176.132 176.117 -0.015 0.000 0.998 198 I CA -0.339 60.958 61.300 -0.004 0.000 1.267 198 I CB 1.260 39.266 38.000 0.010 0.000 1.386 198 I HN 0.559 nan 8.210 nan 0.000 0.476 199 I N 5.920 126.468 120.570 -0.036 0.000 2.608 199 I HA 0.301 4.679 4.170 0.348 0.000 0.295 199 I C 0.074 176.136 176.117 -0.092 0.000 1.049 199 I CA -0.851 60.417 61.300 -0.054 0.000 1.063 199 I CB 1.988 39.957 38.000 -0.052 0.000 1.248 199 I HN 0.430 nan 8.210 nan 0.000 0.424 200 N N 4.214 122.850 118.700 -0.107 0.000 2.520 200 N HA 0.081 5.029 4.740 0.348 0.000 0.273 200 N C 0.725 176.137 175.510 -0.165 0.000 1.155 200 N CA 0.013 52.976 53.050 -0.145 0.000 0.967 200 N CB 1.324 39.735 38.487 -0.127 0.000 1.092 200 N HN 0.609 nan 8.380 nan 0.000 0.457 201 E N 2.093 122.181 120.200 -0.187 0.000 2.070 201 E HA -0.189 4.369 4.350 0.348 0.000 0.197 201 E C -0.799 175.723 176.600 -0.131 0.000 1.004 201 E CA 1.373 57.679 56.400 -0.157 0.000 0.805 201 E CB -0.486 29.110 29.700 -0.174 0.000 0.744 201 E HN 0.589 nan 8.360 nan 0.000 0.451 202 P HA -0.066 nan 4.420 nan 0.000 0.225 202 P C 1.046 178.228 177.300 -0.198 0.000 1.156 202 P CA 1.249 64.277 63.100 -0.120 0.000 0.787 202 P CB 0.116 31.757 31.700 -0.098 0.000 0.802 203 T N 0.200 114.580 114.554 -0.289 0.000 2.812 203 T HA -0.018 4.541 4.350 0.348 0.000 0.264 203 T C 2.065 176.504 174.700 -0.436 0.000 1.042 203 T CA 1.593 63.355 62.100 -0.564 0.000 1.140 203 T CB -0.723 67.842 68.868 -0.505 0.000 0.870 203 T HN 0.059 nan 8.240 nan 0.000 0.445 204 A N 1.450 124.133 122.820 -0.229 0.000 1.933 204 A HA 0.175 4.704 4.320 0.348 0.000 0.218 204 A C 2.618 180.164 177.584 -0.063 0.000 1.175 204 A CA 1.779 53.745 52.037 -0.118 0.000 0.628 204 A CB -1.058 17.898 19.000 -0.074 0.000 0.814 204 A HN 0.492 nan 8.150 nan 0.000 0.444 205 A N 0.057 122.842 122.820 -0.058 0.000 1.883 205 A HA 0.114 4.642 4.320 0.348 0.000 0.217 205 A C 2.542 180.172 177.584 0.077 0.000 1.186 205 A CA 2.276 54.323 52.037 0.016 0.000 0.624 205 A CB -1.162 17.865 19.000 0.045 0.000 0.822 205 A HN 1.111 nan 8.150 nan 0.000 0.444 206 A N -0.175 122.644 122.820 -0.002 0.000 1.892 206 A HA -0.161 4.368 4.320 0.348 0.000 0.218 206 A C 2.135 179.808 177.584 0.147 0.000 1.188 206 A CA 1.716 53.794 52.037 0.069 0.000 0.631 206 A CB -0.687 18.281 19.000 -0.054 0.000 0.822 206 A HN 0.506 nan 8.150 nan 0.000 0.447 207 I N -0.278 120.323 120.570 0.051 0.000 2.208 207 I HA -0.312 4.067 4.170 0.348 0.000 0.245 207 I C 2.924 179.120 176.117 0.131 0.000 1.097 207 I CA 1.076 62.457 61.300 0.136 0.000 1.363 207 I CB -0.226 37.823 38.000 0.081 0.000 1.051 207 I HN 0.372 nan 8.210 nan 0.000 0.413 208 A N -0.214 122.651 122.820 0.076 0.000 1.940 208 A HA -0.228 4.300 4.320 0.348 0.000 0.219 208 A C 1.828 179.260 177.584 -0.252 0.000 1.176 208 A CA 1.511 53.533 52.037 -0.025 0.000 0.631 208 A CB -0.877 17.986 19.000 -0.227 0.000 0.814 208 A HN 0.489 nan 8.150 nan 0.000 0.446 209 Y N -0.134 120.156 120.300 -0.017 0.000 2.462 209 Y HA 0.330 5.100 4.550 0.366 0.000 0.293 209 Y C 1.754 177.676 175.900 0.036 0.000 1.195 209 Y CA -0.064 58.025 58.100 -0.019 0.000 1.276 209 Y CB -0.518 37.925 38.460 -0.028 0.000 1.082 209 Y HN 0.424 nan 8.280 nan 0.000 0.514 210 G N 0.673 109.574 108.800 0.168 0.000 2.283 210 G HA2 -0.312 3.856 3.960 0.348 0.000 0.280 210 G HA3 -0.312 3.856 3.960 0.348 0.000 0.280 210 G C 0.830 175.823 174.900 0.156 0.000 1.029 210 G CA 0.677 45.868 45.100 0.153 0.000 0.840 210 G HN 0.530 nan 8.290 nan 0.000 0.505 211 L N 0.040 121.388 121.223 0.208 0.000 2.554 211 L HA 0.101 4.650 4.340 0.348 0.000 0.226 211 L C 2.256 179.206 176.870 0.134 0.000 1.137 211 L CA 1.016 55.964 54.840 0.181 0.000 0.863 211 L CB -0.167 42.021 42.059 0.215 0.000 0.985 211 L HN 0.421 nan 8.230 nan 0.000 0.451 212 D N -0.363 120.130 120.400 0.155 0.000 2.347 212 D HA -0.114 4.734 4.640 0.348 0.000 0.213 212 D C 1.651 177.923 176.300 -0.045 0.000 0.985 212 D CA 0.492 54.457 54.000 -0.059 0.000 0.879 212 D CB 0.050 40.841 40.800 -0.015 0.000 0.919 212 D HN 0.195 nan 8.370 nan 0.000 0.526 213 K N 0.230 120.640 120.400 0.017 0.000 2.031 213 K HA -0.020 4.509 4.320 0.348 0.000 0.205 213 K C 1.098 177.692 176.600 -0.010 0.000 1.049 213 K CA 0.076 56.368 56.287 0.008 0.000 0.939 213 K CB -0.110 32.410 32.500 0.034 0.000 0.717 213 K HN -0.026 nan 8.250 nan 0.000 0.438 214 R N 2.259 122.757 120.500 -0.004 0.000 2.505 214 R HA -0.126 4.423 4.340 0.348 0.000 0.274 214 R C -0.254 176.028 176.300 -0.031 0.000 0.955 214 R CA 0.463 56.556 56.100 -0.011 0.000 1.109 214 R CB 0.217 30.513 30.300 -0.005 0.000 0.890 214 R HN 0.162 nan 8.270 nan 0.000 0.415 215 E N 1.297 121.483 120.200 -0.022 0.000 2.319 215 E HA 0.432 4.991 4.350 0.348 0.000 0.268 215 E C 0.108 176.692 176.600 -0.026 0.000 1.050 215 E CA 0.549 56.933 56.400 -0.026 0.000 0.878 215 E CB 1.135 30.824 29.700 -0.018 0.000 1.066 215 E HN 0.760 nan 8.360 nan 0.000 0.406 216 G N 2.194 110.976 108.800 -0.029 0.000 2.660 216 G HA2 -0.215 3.954 3.960 0.348 0.000 0.247 216 G HA3 -0.215 3.954 3.960 0.348 0.000 0.247 216 G C -1.053 173.827 174.900 -0.033 0.000 1.328 216 G CA -0.532 44.553 45.100 -0.025 0.000 0.884 216 G HN 0.553 nan 8.290 nan 0.000 0.531 217 E N 0.653 120.839 120.200 -0.023 0.000 2.133 217 E HA 0.561 5.119 4.350 0.348 0.000 0.274 217 E C -0.200 176.393 176.600 -0.012 0.000 0.930 217 E CA -0.818 55.569 56.400 -0.022 0.000 0.770 217 E CB 1.450 31.142 29.700 -0.013 0.000 1.104 217 E HN 0.339 nan 8.360 nan 0.000 0.403 218 K N 2.136 122.529 120.400 -0.011 0.000 2.328 218 K HA 0.448 4.977 4.320 0.348 0.000 0.246 218 K C -0.664 175.948 176.600 0.019 0.000 0.955 218 K CA -1.002 55.287 56.287 0.003 0.000 0.817 218 K CB 1.407 33.907 32.500 0.001 0.000 1.208 218 K HN 0.375 nan 8.250 nan 0.000 0.432 219 N N 1.993 120.706 118.700 0.022 0.000 2.425 219 N HA 0.401 5.350 4.740 0.348 0.000 0.268 219 N C -0.479 175.045 175.510 0.023 0.000 0.991 219 N CA -0.321 52.750 53.050 0.034 0.000 0.931 219 N CB 1.097 39.608 38.487 0.040 0.000 1.130 219 N HN 0.387 nan 8.380 nan 0.000 0.493 220 I N 2.298 122.893 120.570 0.042 0.000 2.382 220 I HA 0.295 4.674 4.170 0.348 0.000 0.286 220 I C -0.278 175.850 176.117 0.018 0.000 1.002 220 I CA -0.834 60.482 61.300 0.026 0.000 1.135 220 I CB 1.816 39.863 38.000 0.078 0.000 1.288 220 I HN 0.186 nan 8.210 nan 0.000 0.448 221 L N 8.166 129.372 121.223 -0.028 0.000 2.264 221 L HA 0.521 5.070 4.340 0.348 0.000 0.289 221 L C -0.687 176.190 176.870 0.011 0.000 1.044 221 L CA -0.359 54.483 54.840 0.003 0.000 0.807 221 L CB 1.156 43.215 42.059 0.000 0.000 1.192 221 L HN 0.348 nan 8.230 nan 0.000 0.425 222 V N 5.975 125.913 119.914 0.040 0.000 2.347 222 V HA 0.294 4.623 4.120 0.348 0.000 0.280 222 V C -0.447 175.716 176.094 0.115 0.000 1.021 222 V CA -0.337 61.996 62.300 0.056 0.000 0.847 222 V CB 1.003 32.832 31.823 0.010 0.000 0.990 222 V HN 0.618 nan 8.190 nan 0.000 0.444 223 F N 4.686 124.649 119.950 0.023 0.000 2.332 223 F HA 0.538 5.333 4.527 0.446 0.000 0.368 223 F C -0.148 175.728 175.800 0.126 0.000 1.110 223 F CA -0.326 57.737 58.000 0.104 0.000 1.087 223 F CB 0.855 39.946 39.000 0.152 0.000 1.235 223 F HN 0.526 nan 8.300 nan 0.000 0.470 224 D N 7.471 127.933 120.400 0.103 0.000 2.454 224 D HA 0.206 5.055 4.640 0.348 0.000 0.247 224 D C -1.799 174.608 176.300 0.178 0.000 1.129 224 D CA -0.345 53.736 54.000 0.135 0.000 0.877 224 D CB 1.379 42.195 40.800 0.026 0.000 1.082 224 D HN 0.532 nan 8.370 nan 0.000 0.537 225 L N 4.316 125.716 121.223 0.295 0.000 2.318 225 L HA 0.738 5.287 4.340 0.348 0.000 0.277 225 L C 0.351 177.348 176.870 0.211 0.000 1.008 225 L CA -0.175 54.845 54.840 0.301 0.000 0.846 225 L CB 1.354 43.622 42.059 0.348 0.000 1.220 225 L HN 0.393 nan 8.230 nan 0.000 0.423 226 G N 2.327 111.221 108.800 0.156 0.000 2.945 226 G HA2 0.419 4.588 3.960 0.348 0.000 0.156 226 G HA3 0.419 4.588 3.960 0.348 0.000 0.156 226 G C 0.605 175.573 174.900 0.114 0.000 1.375 226 G CA 0.014 45.191 45.100 0.130 0.000 1.039 226 G HN 0.673 nan 8.290 nan 0.000 0.586 227 G N -1.162 107.717 108.800 0.131 0.000 2.492 227 G HA2 0.333 4.501 3.960 0.348 0.000 0.214 227 G HA3 0.333 4.501 3.960 0.348 0.000 0.214 227 G C 1.185 176.121 174.900 0.060 0.000 1.147 227 G CA 1.424 46.600 45.100 0.128 0.000 0.809 227 G HN 1.034 nan 8.290 nan 0.000 0.533 228 G N -0.790 108.046 108.800 0.060 0.000 2.801 228 G HA2 0.377 4.545 3.960 0.348 0.000 0.213 228 G HA3 0.377 4.545 3.960 0.348 0.000 0.213 228 G C 0.423 175.321 174.900 -0.004 0.000 1.052 228 G CA 0.982 46.100 45.100 0.030 0.000 0.868 228 G HN 0.710 nan 8.290 nan 0.000 0.589 229 T N -2.118 112.449 114.554 0.022 0.000 2.903 229 T HA 0.669 5.227 4.350 0.348 0.000 0.299 229 T C -1.753 173.010 174.700 0.104 0.000 1.093 229 T CA -0.912 61.200 62.100 0.021 0.000 1.002 229 T CB 2.643 71.518 68.868 0.011 0.000 1.127 229 T HN 0.166 nan 8.240 nan 0.000 0.488 230 F N 1.891 121.786 119.950 -0.092 0.000 2.477 230 F HA 0.653 5.379 4.527 0.332 0.000 0.335 230 F C -1.524 174.195 175.800 -0.134 0.000 1.130 230 F CA -1.391 56.531 58.000 -0.130 0.000 0.948 230 F CB 1.414 40.323 39.000 -0.152 0.000 1.154 230 F HN 0.620 nan 8.300 nan 0.000 0.439 231 D N 5.644 125.690 120.400 -0.589 0.000 2.649 231 D HA 0.496 5.345 4.640 0.348 0.000 0.249 231 D C -1.115 174.771 176.300 -0.689 0.000 1.112 231 D CA -0.152 53.529 54.000 -0.532 0.000 0.850 231 D CB 2.868 43.571 40.800 -0.162 0.000 1.399 231 D HN 0.274 nan 8.370 nan 0.000 0.503 232 V N 1.398 120.938 119.914 -0.623 0.000 2.540 232 V HA 0.567 4.896 4.120 0.348 0.000 0.302 232 V C -0.212 175.779 176.094 -0.171 0.000 1.035 232 V CA -0.516 61.553 62.300 -0.385 0.000 0.873 232 V CB 1.911 33.515 31.823 -0.365 0.000 0.992 232 V HN 0.524 nan 8.190 nan 0.000 0.428 233 S N 5.156 120.809 115.700 -0.077 0.000 2.571 233 S HA 0.574 5.253 4.470 0.348 0.000 0.284 233 S C -1.060 173.546 174.600 0.011 0.000 1.128 233 S CA -0.531 57.652 58.200 -0.029 0.000 0.970 233 S CB 1.920 65.101 63.200 -0.033 0.000 1.039 233 S HN 0.567 nan 8.310 nan 0.000 0.485 234 L N 4.463 125.702 121.223 0.028 0.000 2.264 234 L HA 0.566 5.115 4.340 0.348 0.000 0.289 234 L C -1.222 175.679 176.870 0.052 0.000 1.044 234 L CA -0.386 54.484 54.840 0.049 0.000 0.807 234 L CB 0.297 42.392 42.059 0.061 0.000 1.192 234 L HN 0.675 nan 8.230 nan 0.000 0.425 235 L N 3.918 125.181 121.223 0.066 0.000 2.334 235 L HA 0.510 5.059 4.340 0.348 0.000 0.273 235 L C 0.129 177.069 176.870 0.115 0.000 1.013 235 L CA -0.571 54.331 54.840 0.104 0.000 0.816 235 L CB 2.141 44.282 42.059 0.137 0.000 1.278 235 L HN 0.491 nan 8.230 nan 0.000 0.431 236 T N 2.405 117.034 114.554 0.125 0.000 2.807 236 T HA 0.551 5.109 4.350 0.348 0.000 0.279 236 T C -0.798 173.953 174.700 0.085 0.000 0.993 236 T CA -0.264 61.889 62.100 0.088 0.000 0.970 236 T CB 1.630 70.530 68.868 0.054 0.000 0.950 236 T HN 0.297 nan 8.240 nan 0.000 0.441 237 I N 3.319 123.893 120.570 0.007 0.000 2.441 237 I HA 0.613 4.991 4.170 0.348 0.000 0.295 237 I C -1.170 174.862 176.117 -0.141 0.000 0.994 237 I CA -0.470 60.726 61.300 -0.174 0.000 1.144 237 I CB 1.624 39.469 38.000 -0.258 0.000 1.314 237 I HN 0.421 nan 8.210 nan 0.000 0.445 238 D N 6.699 126.992 120.400 -0.179 0.000 2.478 238 D HA 0.213 5.062 4.640 0.348 0.000 0.240 238 D C -0.464 175.757 176.300 -0.132 0.000 1.364 238 D CA -0.075 53.856 54.000 -0.116 0.000 0.987 238 D CB 0.503 41.263 40.800 -0.068 0.000 1.328 238 D HN 0.663 nan 8.370 nan 0.000 0.584 239 N N 3.340 121.968 118.700 -0.119 0.000 2.705 239 N HA -0.267 4.682 4.740 0.348 0.000 0.255 239 N C 0.815 176.246 175.510 -0.132 0.000 1.008 239 N CA 1.423 54.412 53.050 -0.102 0.000 0.742 239 N CB -0.844 37.604 38.487 -0.065 0.000 0.906 239 N HN 0.921 nan 8.380 nan 0.000 0.541 240 G N -1.533 107.139 108.800 -0.214 0.000 2.176 240 G HA2 -0.292 3.877 3.960 0.348 0.000 0.253 240 G HA3 -0.292 3.877 3.960 0.348 0.000 0.253 240 G C -0.030 174.678 174.900 -0.320 0.000 0.979 240 G CA 0.365 45.314 45.100 -0.251 0.000 0.641 240 G HN 0.622 nan 8.290 nan 0.000 0.530 241 V N 1.028 120.756 119.914 -0.311 0.000 2.328 241 V HA 0.661 4.989 4.120 0.348 0.000 0.278 241 V C 0.068 176.020 176.094 -0.237 0.000 1.021 241 V CA -0.853 61.326 62.300 -0.203 0.000 0.838 241 V CB 0.906 32.678 31.823 -0.085 0.000 0.999 241 V HN 0.212 nan 8.190 nan 0.000 0.447 242 F N 2.634 122.588 119.950 0.007 0.000 2.404 242 F HA 0.494 5.228 4.527 0.345 0.000 0.345 242 F C 0.658 176.462 175.800 0.008 0.000 1.110 242 F CA -0.087 57.917 58.000 0.008 0.000 1.130 242 F CB 1.216 40.221 39.000 0.008 0.000 1.129 242 F HN 0.465 nan 8.300 nan 0.000 0.500 243 E N 2.705 123.028 120.200 0.204 0.000 2.224 243 E HA 0.344 4.902 4.350 0.348 0.000 0.265 243 E C -1.451 175.216 176.600 0.112 0.000 0.878 243 E CA -0.700 55.773 56.400 0.123 0.000 0.759 243 E CB 2.165 31.909 29.700 0.074 0.000 1.164 243 E HN 0.356 nan 8.360 nan 0.000 0.414 244 V N 5.519 125.481 119.914 0.079 0.000 2.415 244 V HA -0.002 4.327 4.120 0.348 0.000 0.267 244 V C 1.215 177.340 176.094 0.051 0.000 1.042 244 V CA 0.090 62.422 62.300 0.054 0.000 1.000 244 V CB 0.876 32.719 31.823 0.033 0.000 1.015 244 V HN 0.634 nan 8.190 nan 0.000 0.478 245 V N 4.173 124.118 119.914 0.052 0.000 2.535 245 V HA 0.305 4.633 4.120 0.348 0.000 0.246 245 V C 0.910 177.028 176.094 0.040 0.000 1.045 245 V CA 1.522 63.849 62.300 0.046 0.000 1.058 245 V CB -0.047 31.806 31.823 0.050 0.000 0.689 245 V HN 0.947 nan 8.190 nan 0.000 0.461 246 A N -0.529 122.313 122.820 0.037 0.000 2.608 246 A HA 0.679 5.208 4.320 0.348 0.000 0.292 246 A C -0.428 177.169 177.584 0.021 0.000 1.066 246 A CA 0.177 52.232 52.037 0.030 0.000 0.676 246 A CB 1.515 20.533 19.000 0.030 0.000 1.277 246 A HN 0.243 nan 8.150 nan 0.000 0.413 247 T N -0.312 114.250 114.554 0.013 0.000 2.893 247 T HA 0.798 5.356 4.350 0.348 0.000 0.293 247 T C -0.619 174.052 174.700 -0.050 0.000 1.027 247 T CA -0.660 61.437 62.100 -0.005 0.000 0.988 247 T CB 1.901 70.804 68.868 0.058 0.000 1.043 247 T HN 0.777 nan 8.240 nan 0.000 0.461 248 N N -0.067 118.564 118.700 -0.115 0.000 3.506 248 N HA 0.804 5.753 4.740 0.348 0.000 0.331 248 N C -0.049 175.278 175.510 -0.305 0.000 1.631 248 N CA 0.489 53.441 53.050 -0.163 0.000 0.786 248 N CB 1.678 40.098 38.487 -0.111 0.000 2.023 248 N HN 1.304 nan 8.380 nan 0.000 0.621 249 G N 0.257 108.875 108.800 -0.303 0.000 2.247 249 G HA2 0.104 4.273 3.960 0.348 0.000 0.229 249 G HA3 0.104 4.273 3.960 0.348 0.000 0.229 249 G C -2.190 172.641 174.900 -0.115 0.000 1.345 249 G CA -0.129 44.694 45.100 -0.462 0.000 1.100 249 G HN 0.681 nan 8.290 nan 0.000 0.473 250 D N -0.748 119.628 120.400 -0.041 0.000 2.548 250 D HA 0.468 5.316 4.640 0.348 0.000 0.214 250 D C 1.424 177.706 176.300 -0.030 0.000 1.345 250 D CA 0.670 54.686 54.000 0.027 0.000 0.945 250 D CB 0.991 41.880 40.800 0.147 0.000 1.499 250 D HN 0.822 nan 8.370 nan 0.000 0.579 251 T N 0.597 115.065 114.554 -0.144 0.000 2.977 251 T HA -0.117 4.442 4.350 0.348 0.000 0.271 251 T C 0.748 175.152 174.700 -0.493 0.000 1.105 251 T CA 1.161 63.078 62.100 -0.306 0.000 1.116 251 T CB -0.324 68.298 68.868 -0.409 0.000 0.878 251 T HN 0.486 nan 8.240 nan 0.000 0.509 252 H N -0.074 118.969 119.070 -0.045 0.000 2.528 252 H HA 0.610 5.375 4.556 0.348 0.000 0.256 252 H C -0.948 174.338 175.328 -0.071 0.000 1.204 252 H CA -0.729 55.273 56.048 -0.078 0.000 0.955 252 H CB 0.417 30.093 29.762 -0.143 0.000 1.817 252 H HN 0.172 nan 8.280 nan 0.000 0.579 253 L N 0.798 122.028 121.223 0.012 0.000 2.406 253 L HA 0.767 5.315 4.340 0.348 0.000 0.270 253 L C -0.191 176.629 176.870 -0.083 0.000 0.982 253 L CA -0.109 54.711 54.840 -0.034 0.000 0.843 253 L CB 1.084 43.151 42.059 0.014 0.000 1.225 253 L HN 0.312 nan 8.230 nan 0.000 0.412 254 G N 1.946 110.594 108.800 -0.253 0.000 2.561 254 G HA2 0.413 4.581 3.960 0.348 0.000 0.310 254 G HA3 0.413 4.581 3.960 0.348 0.000 0.310 254 G C 0.347 174.848 174.900 -0.665 0.000 1.292 254 G CA -0.110 44.809 45.100 -0.302 0.000 0.811 254 G HN 0.775 nan 8.290 nan 0.000 0.482 255 G N -0.515 108.087 108.800 -0.331 0.000 2.507 255 G HA2 -0.155 4.014 3.960 0.348 0.000 0.221 255 G HA3 -0.155 4.014 3.960 0.348 0.000 0.221 255 G C 1.237 176.089 174.900 -0.080 0.000 1.119 255 G CA 1.703 46.724 45.100 -0.131 0.000 0.751 255 G HN 0.641 nan 8.290 nan 0.000 0.574 256 E N 0.257 120.409 120.200 -0.080 0.000 2.153 256 E HA -0.093 4.466 4.350 0.348 0.000 0.194 256 E C 1.894 178.476 176.600 -0.030 0.000 0.988 256 E CA 1.038 57.437 56.400 -0.003 0.000 0.811 256 E CB 0.054 29.768 29.700 0.023 0.000 0.746 256 E HN 0.423 nan 8.360 nan 0.000 0.466 257 D N -0.217 120.077 120.400 -0.176 0.000 2.234 257 D HA -0.096 4.753 4.640 0.348 0.000 0.205 257 D C 1.569 177.883 176.300 0.022 0.000 0.962 257 D CA 0.632 54.559 54.000 -0.123 0.000 0.855 257 D CB -0.013 40.670 40.800 -0.195 0.000 0.951 257 D HN 0.170 nan 8.370 nan 0.000 0.500 258 F N 2.093 122.106 119.950 0.105 0.000 2.146 258 F HA -0.071 4.664 4.527 0.346 0.000 0.298 258 F C 2.121 178.039 175.800 0.197 0.000 1.096 258 F CA 0.336 58.420 58.000 0.141 0.000 1.275 258 F CB -1.038 38.156 39.000 0.324 0.000 1.008 258 F HN -0.164 nan 8.300 nan 0.000 0.480 259 D N 0.432 121.036 120.400 0.340 0.000 2.103 259 D HA -0.207 4.641 4.640 0.348 0.000 0.190 259 D C 2.214 178.618 176.300 0.174 0.000 0.997 259 D CA 1.534 55.676 54.000 0.237 0.000 0.833 259 D CB -0.777 40.121 40.800 0.164 0.000 0.961 259 D HN 0.372 nan 8.370 nan 0.000 0.447 260 Q N 0.008 119.881 119.800 0.123 0.000 2.173 260 Q HA -0.164 4.385 4.340 0.348 0.000 0.208 260 Q C 2.221 178.273 176.000 0.086 0.000 0.989 260 Q CA 0.984 56.840 55.803 0.089 0.000 0.872 260 Q CB -0.057 28.715 28.738 0.057 0.000 0.909 260 Q HN 0.188 nan 8.270 nan 0.000 0.420 261 R N 0.074 120.626 120.500 0.088 0.000 2.096 261 R HA -0.084 4.464 4.340 0.348 0.000 0.235 261 R C 2.190 178.516 176.300 0.043 0.000 1.127 261 R CA 0.992 57.118 56.100 0.043 0.000 0.968 261 R CB -0.649 29.649 30.300 -0.002 0.000 0.861 261 R HN 0.196 nan 8.270 nan 0.000 0.440 262 V N 1.161 121.128 119.914 0.089 0.000 2.719 262 V HA -0.133 4.196 4.120 0.348 0.000 0.252 262 V C 2.388 178.553 176.094 0.117 0.000 1.065 262 V CA 1.168 63.505 62.300 0.061 0.000 1.086 262 V CB -0.369 31.566 31.823 0.186 0.000 0.700 262 V HN 0.215 nan 8.190 nan 0.000 0.467 263 M N -0.398 119.299 119.600 0.162 0.000 2.200 263 M HA -0.132 4.557 4.480 0.348 0.000 0.265 263 M C 2.127 178.510 176.300 0.138 0.000 1.066 263 M CA 1.689 57.095 55.300 0.178 0.000 1.127 263 M CB -0.636 32.039 32.600 0.124 0.000 1.379 263 M HN 0.355 nan 8.290 nan 0.000 0.420 264 E N -0.239 120.018 120.200 0.095 0.000 2.072 264 E HA -0.235 4.324 4.350 0.348 0.000 0.191 264 E C 1.872 178.518 176.600 0.078 0.000 0.985 264 E CA 1.444 57.888 56.400 0.073 0.000 0.801 264 E CB -0.385 29.346 29.700 0.052 0.000 0.750 264 E HN 0.573 nan 8.360 nan 0.000 0.452 265 H N -0.348 118.691 119.070 -0.052 0.000 2.352 265 H HA -0.140 4.626 4.556 0.350 0.000 0.299 265 H C 1.345 176.656 175.328 -0.029 0.000 1.097 265 H CA 1.588 57.565 56.048 -0.120 0.000 1.311 265 H CB -0.063 29.524 29.762 -0.291 0.000 1.377 265 H HN 0.071 nan 8.280 nan 0.000 0.504 266 F N -0.505 119.466 119.950 0.035 0.000 2.710 266 F HA 0.141 4.877 4.527 0.348 0.000 0.298 266 F C 1.939 177.774 175.800 0.058 0.000 1.137 266 F CA 0.263 58.280 58.000 0.029 0.000 1.444 266 F CB -0.105 38.975 39.000 0.133 0.000 1.111 266 F HN 0.248 nan 8.300 nan 0.000 0.580 267 I N -0.253 120.436 120.570 0.199 0.000 2.494 267 I HA -0.149 4.230 4.170 0.348 0.000 0.250 267 I C 2.389 178.588 176.117 0.136 0.000 1.112 267 I CA 0.719 62.099 61.300 0.133 0.000 1.438 267 I CB -0.219 37.814 38.000 0.055 0.000 1.111 267 I HN -0.074 nan 8.210 nan 0.000 0.431 268 K N 1.084 121.536 120.400 0.087 0.000 2.432 268 K HA -0.086 4.443 4.320 0.348 0.000 0.196 268 K C 1.950 178.584 176.600 0.057 0.000 1.038 268 K CA 0.772 57.097 56.287 0.063 0.000 0.986 268 K CB 0.257 32.779 32.500 0.036 0.000 0.782 268 K HN 0.188 nan 8.250 nan 0.000 0.485 269 L N 0.286 121.545 121.223 0.060 0.000 2.209 269 L HA 0.010 4.559 4.340 0.348 0.000 0.207 269 L C 1.919 178.897 176.870 0.180 0.000 1.094 269 L CA 1.070 55.954 54.840 0.073 0.000 0.790 269 L CB -0.224 41.853 42.059 0.030 0.000 0.932 269 L HN 0.185 nan 8.230 nan 0.000 0.447 270 Y N -0.416 119.973 120.300 0.149 0.000 2.420 270 Y HA -0.141 4.617 4.550 0.347 0.000 0.292 270 Y C 2.519 178.496 175.900 0.129 0.000 1.119 270 Y CA 1.443 59.658 58.100 0.191 0.000 1.229 270 Y CB 0.233 38.855 38.460 0.269 0.000 1.026 270 Y HN 0.121 nan 8.280 nan 0.000 0.554 271 K N 0.685 121.240 120.400 0.258 0.000 2.005 271 K HA -0.109 4.420 4.320 0.348 0.000 0.206 271 K C 2.291 178.945 176.600 0.090 0.000 1.044 271 K CA 1.676 58.060 56.287 0.161 0.000 0.942 271 K CB -0.233 32.336 32.500 0.114 0.000 0.727 271 K HN 0.050 nan 8.250 nan 0.000 0.439 272 K N 0.676 121.119 120.400 0.071 0.000 2.515 272 K HA -0.045 4.483 4.320 0.348 0.000 0.196 272 K C 1.974 178.588 176.600 0.023 0.000 1.038 272 K CA 1.700 58.012 56.287 0.042 0.000 0.967 272 K CB -0.875 31.648 32.500 0.037 0.000 0.780 272 K HN 0.467 nan 8.250 nan 0.000 0.483 273 K N 0.541 120.947 120.400 0.010 0.000 2.065 273 K HA -0.007 4.522 4.320 0.348 0.000 0.211 273 K C 2.690 179.260 176.600 -0.050 0.000 1.025 273 K CA 1.877 58.141 56.287 -0.039 0.000 0.948 273 K CB -1.455 30.989 32.500 -0.094 0.000 0.798 273 K HN 0.617 nan 8.250 nan 0.000 0.450 274 T N -3.251 111.249 114.554 -0.089 0.000 2.564 274 T HA 0.280 4.839 4.350 0.348 0.000 0.259 274 T C 1.861 176.576 174.700 0.024 0.000 1.087 274 T CA 2.222 64.299 62.100 -0.039 0.000 1.184 274 T CB -0.444 68.409 68.868 -0.025 0.000 0.864 274 T HN 1.366 nan 8.240 nan 0.000 0.403 275 G N 0.494 109.333 108.800 0.066 0.000 3.302 275 G HA2 -0.006 4.163 3.960 0.348 0.000 0.216 275 G HA3 -0.006 4.163 3.960 0.348 0.000 0.216 275 G C 0.273 175.238 174.900 0.110 0.000 1.008 275 G CA -0.332 44.812 45.100 0.074 0.000 0.852 275 G HN 0.493 nan 8.290 nan 0.000 0.485 276 K N 0.755 121.257 120.400 0.170 0.000 2.202 276 K HA 0.376 4.905 4.320 0.348 0.000 0.238 276 K C -0.995 175.706 176.600 0.169 0.000 1.070 276 K CA 0.073 56.500 56.287 0.233 0.000 0.859 276 K CB 0.497 33.245 32.500 0.413 0.000 1.140 276 K HN 0.256 nan 8.250 nan 0.000 0.515 277 D N 0.448 120.904 120.400 0.093 0.000 2.602 277 D HA 0.106 4.954 4.640 0.348 0.000 0.245 277 D C 0.384 176.418 176.300 -0.442 0.000 1.325 277 D CA -0.290 53.660 54.000 -0.082 0.000 0.952 277 D CB 1.684 42.465 40.800 -0.032 0.000 1.317 277 D HN 0.012 nan 8.370 nan 0.000 0.577 278 V N 4.146 123.702 119.914 -0.597 0.000 3.041 278 V HA -0.084 4.245 4.120 0.348 0.000 0.260 278 V C 2.411 178.122 176.094 -0.637 0.000 1.105 278 V CA 1.134 62.801 62.300 -1.054 0.000 1.125 278 V CB -0.315 30.916 31.823 -0.987 0.000 0.730 278 V HN 0.429 nan 8.190 nan 0.000 0.479 279 R N 0.295 120.590 120.500 -0.341 0.000 2.235 279 R HA -0.035 4.513 4.340 0.348 0.000 0.213 279 R C 2.109 178.321 176.300 -0.147 0.000 1.059 279 R CA 0.787 56.774 56.100 -0.189 0.000 0.997 279 R CB -0.110 30.129 30.300 -0.101 0.000 0.884 279 R HN 0.403 nan 8.270 nan 0.000 0.462 280 K N -0.002 120.298 120.400 -0.166 0.000 2.442 280 K HA -0.112 4.417 4.320 0.348 0.000 0.198 280 K C -0.140 176.447 176.600 -0.021 0.000 1.044 280 K CA 0.741 56.992 56.287 -0.059 0.000 0.948 280 K CB 0.049 32.562 32.500 0.021 0.000 0.762 280 K HN 0.104 nan 8.250 nan 0.000 0.472 281 D N 0.003 120.342 120.400 -0.102 0.000 2.686 281 D HA 0.012 4.860 4.640 0.348 0.000 0.249 281 D C 0.100 176.344 176.300 -0.094 0.000 1.260 281 D CA -0.502 53.479 54.000 -0.031 0.000 0.910 281 D CB 0.976 41.842 40.800 0.111 0.000 1.323 281 D HN -0.057 nan 8.370 nan 0.000 0.561 282 N N 3.070 121.746 118.700 -0.041 0.000 2.354 282 N HA -0.153 4.795 4.740 0.348 0.000 0.179 282 N C 1.722 177.215 175.510 -0.028 0.000 1.021 282 N CA 1.697 54.727 53.050 -0.034 0.000 0.887 282 N CB -0.535 37.951 38.487 -0.001 0.000 0.974 282 N HN 0.347 nan 8.380 nan 0.000 0.437 283 R N 0.577 121.067 120.500 -0.017 0.000 2.115 283 R HA 0.304 4.853 4.340 0.348 0.000 0.230 283 R C 2.421 178.715 176.300 -0.010 0.000 1.111 283 R CA 1.509 57.608 56.100 -0.002 0.000 0.976 283 R CB -1.538 28.769 30.300 0.010 0.000 0.870 283 R HN 0.558 nan 8.270 nan 0.000 0.445 284 A N 0.375 123.153 122.820 -0.070 0.000 1.841 284 A HA 0.054 4.583 4.320 0.348 0.000 0.214 284 A C 2.536 180.115 177.584 -0.009 0.000 1.195 284 A CA 1.486 53.450 52.037 -0.122 0.000 0.611 284 A CB -0.696 17.978 19.000 -0.544 0.000 0.835 284 A HN 0.307 nan 8.150 nan 0.000 0.443 285 V N 0.285 120.143 119.914 -0.094 0.000 2.252 285 V HA -0.392 3.936 4.120 0.348 0.000 0.255 285 V C 2.837 178.939 176.094 0.014 0.000 1.071 285 V CA 2.748 65.030 62.300 -0.031 0.000 1.050 285 V CB -0.846 30.946 31.823 -0.052 0.000 0.654 285 V HN 0.752 nan 8.190 nan 0.000 0.448 286 Q N -0.151 119.655 119.800 0.009 0.000 2.170 286 Q HA -0.185 4.363 4.340 0.348 0.000 0.203 286 Q C 2.106 178.116 176.000 0.017 0.000 0.976 286 Q CA 1.817 57.627 55.803 0.012 0.000 0.858 286 Q CB -0.286 28.458 28.738 0.010 0.000 0.907 286 Q HN 0.631 nan 8.270 nan 0.000 0.433 287 K N -0.671 119.753 120.400 0.041 0.000 2.062 287 K HA -0.088 4.441 4.320 0.348 0.000 0.205 287 K C 1.889 178.499 176.600 0.016 0.000 1.051 287 K CA 0.987 57.301 56.287 0.044 0.000 0.941 287 K CB -0.236 32.319 32.500 0.091 0.000 0.719 287 K HN 0.176 nan 8.250 nan 0.000 0.440 288 L N 1.731 122.967 121.223 0.022 0.000 2.079 288 L HA -0.189 4.360 4.340 0.348 0.000 0.210 288 L C 2.295 179.157 176.870 -0.012 0.000 1.081 288 L CA 1.660 56.451 54.840 -0.082 0.000 0.752 288 L CB -0.405 41.605 42.059 -0.082 0.000 0.896 288 L HN 0.040 nan 8.230 nan 0.000 0.433 289 R N -0.988 119.524 120.500 0.019 0.000 2.080 289 R HA -0.175 4.373 4.340 0.348 0.000 0.236 289 R C 2.515 178.831 176.300 0.026 0.000 1.137 289 R CA 1.246 57.366 56.100 0.034 0.000 0.943 289 R CB -0.343 29.971 30.300 0.023 0.000 0.846 289 R HN 0.190 nan 8.270 nan 0.000 0.431 290 R N 0.488 120.992 120.500 0.006 0.000 2.117 290 R HA -0.136 4.413 4.340 0.348 0.000 0.243 290 R C 1.601 177.905 176.300 0.007 0.000 1.143 290 R CA 1.643 57.742 56.100 -0.002 0.000 0.968 290 R CB -0.130 30.163 30.300 -0.011 0.000 0.863 290 R HN 0.373 nan 8.270 nan 0.000 0.444 291 E N -0.614 119.590 120.200 0.006 0.000 2.166 291 E HA -0.015 4.543 4.350 0.348 0.000 0.192 291 E C 2.107 178.726 176.600 0.031 0.000 0.967 291 E CA 0.406 56.810 56.400 0.007 0.000 0.840 291 E CB -0.185 29.508 29.700 -0.012 0.000 0.795 291 E HN 0.050 nan 8.360 nan 0.000 0.470 292 V N 2.126 122.078 119.914 0.062 0.000 2.332 292 V HA -0.280 4.049 4.120 0.348 0.000 0.248 292 V C 2.562 178.707 176.094 0.085 0.000 1.055 292 V CA 2.262 64.640 62.300 0.130 0.000 1.038 292 V CB -0.453 31.486 31.823 0.193 0.000 0.651 292 V HN 0.269 nan 8.190 nan 0.000 0.450 293 E N 0.867 121.106 120.200 0.065 0.000 2.051 293 E HA -0.259 4.300 4.350 0.348 0.000 0.192 293 E C 2.140 178.746 176.600 0.010 0.000 0.991 293 E CA 1.861 58.291 56.400 0.050 0.000 0.799 293 E CB -0.393 29.342 29.700 0.058 0.000 0.748 293 E HN 0.502 nan 8.360 nan 0.000 0.449 294 K N -0.136 120.266 120.400 0.004 0.000 2.063 294 K HA -0.120 4.409 4.320 0.348 0.000 0.208 294 K C 2.192 178.773 176.600 -0.032 0.000 1.048 294 K CA 1.349 57.627 56.287 -0.015 0.000 0.928 294 K CB -0.306 32.188 32.500 -0.010 0.000 0.713 294 K HN 0.284 nan 8.250 nan 0.000 0.442 295 A N 1.616 124.423 122.820 -0.021 0.000 1.898 295 A HA -0.207 4.321 4.320 0.348 0.000 0.216 295 A C 2.010 179.522 177.584 -0.119 0.000 1.181 295 A CA 1.639 53.655 52.037 -0.036 0.000 0.620 295 A CB -0.382 18.632 19.000 0.023 0.000 0.819 295 A HN 0.254 nan 8.150 nan 0.000 0.442 296 K N -0.279 120.023 120.400 -0.164 0.000 2.103 296 K HA -0.178 4.351 4.320 0.348 0.000 0.207 296 K C 2.230 178.655 176.600 -0.291 0.000 1.048 296 K CA 1.433 57.490 56.287 -0.384 0.000 0.930 296 K CB -0.186 32.135 32.500 -0.298 0.000 0.716 296 K HN 0.471 nan 8.250 nan 0.000 0.444 297 R N 0.034 120.446 120.500 -0.148 0.000 2.062 297 R HA -0.047 4.502 4.340 0.348 0.000 0.231 297 R C 2.524 178.760 176.300 -0.107 0.000 1.136 297 R CA 1.079 57.115 56.100 -0.106 0.000 0.948 297 R CB -0.538 29.719 30.300 -0.072 0.000 0.845 297 R HN 0.237 nan 8.270 nan 0.000 0.430 298 A N 1.775 124.539 122.820 -0.092 0.000 1.927 298 A HA -0.182 4.347 4.320 0.348 0.000 0.220 298 A C 2.112 179.637 177.584 -0.098 0.000 1.185 298 A CA 1.481 53.471 52.037 -0.077 0.000 0.639 298 A CB -0.760 18.207 19.000 -0.056 0.000 0.820 298 A HN 0.230 nan 8.150 nan 0.000 0.451 299 L N 0.072 121.209 121.223 -0.142 0.000 2.622 299 L HA -0.040 4.509 4.340 0.348 0.000 0.233 299 L C 1.882 178.654 176.870 -0.163 0.000 1.156 299 L CA 0.545 55.287 54.840 -0.163 0.000 0.866 299 L CB -0.130 41.794 42.059 -0.224 0.000 0.980 299 L HN 0.277 nan 8.230 nan 0.000 0.448 300 S N -1.655 113.963 115.700 -0.137 0.000 2.558 300 S HA 0.013 4.692 4.470 0.348 0.000 0.217 300 S C 1.863 176.401 174.600 -0.102 0.000 0.975 300 S CA 0.476 58.612 58.200 -0.107 0.000 0.912 300 S CB 0.328 63.479 63.200 -0.081 0.000 0.776 300 S HN 0.362 nan 8.310 nan 0.000 0.526 301 S N 0.669 116.308 115.700 -0.102 0.000 2.665 301 S HA 0.193 4.872 4.470 0.348 0.000 0.240 301 S C 0.538 175.087 174.600 -0.084 0.000 1.081 301 S CA -0.267 57.888 58.200 -0.075 0.000 0.887 301 S CB 0.401 63.572 63.200 -0.048 0.000 0.805 301 S HN 0.572 nan 8.310 nan 0.000 0.486 302 Q N -0.263 119.475 119.800 -0.103 0.000 2.572 302 Q HA 0.520 5.068 4.340 0.348 0.000 0.284 302 Q C -0.402 175.502 176.000 -0.161 0.000 1.091 302 Q CA -0.880 54.890 55.803 -0.055 0.000 0.840 302 Q CB 0.788 29.533 28.738 0.012 0.000 1.433 302 Q HN 0.193 nan 8.270 nan 0.000 0.471 303 H N -1.009 118.062 119.070 0.003 0.000 2.648 303 H HA 0.254 5.019 4.556 0.348 0.000 0.265 303 H C -0.217 175.124 175.328 0.021 0.000 0.961 303 H CA 0.406 56.463 56.048 0.014 0.000 1.185 303 H CB 1.232 31.002 29.762 0.014 0.000 1.449 303 H HN 0.489 nan 8.280 nan 0.000 0.523 304 Q N -0.171 119.694 119.800 0.108 0.000 2.456 304 Q HA 0.699 5.248 4.340 0.348 0.000 0.284 304 Q C -1.326 174.697 176.000 0.039 0.000 1.061 304 Q CA -0.828 55.019 55.803 0.073 0.000 0.799 304 Q CB 3.511 32.292 28.738 0.072 0.000 1.445 304 Q HN 0.196 nan 8.270 nan 0.000 0.411 305 A N 1.082 123.925 122.820 0.039 0.000 2.469 305 A HA 0.745 5.274 4.320 0.348 0.000 0.299 305 A C -1.299 176.294 177.584 0.016 0.000 1.098 305 A CA -0.709 51.339 52.037 0.018 0.000 0.737 305 A CB 1.579 20.581 19.000 0.004 0.000 1.312 305 A HN 0.641 nan 8.150 nan 0.000 0.414 306 R N 0.723 121.218 120.500 -0.008 0.000 2.229 306 R HA 0.488 5.036 4.340 0.348 0.000 0.332 306 R C -1.295 174.977 176.300 -0.045 0.000 0.989 306 R CA -0.182 55.896 56.100 -0.036 0.000 0.842 306 R CB 0.920 31.196 30.300 -0.040 0.000 1.119 306 R HN 0.607 nan 8.270 nan 0.000 0.456 307 I N 2.449 122.967 120.570 -0.086 0.000 2.312 307 I HA 0.250 4.629 4.170 0.348 0.000 0.290 307 I C 0.282 176.338 176.117 -0.101 0.000 1.008 307 I CA 0.163 61.420 61.300 -0.071 0.000 1.226 307 I CB 1.723 39.675 38.000 -0.080 0.000 1.371 307 I HN 0.651 nan 8.210 nan 0.000 0.468 308 E N 8.322 128.505 120.200 -0.028 0.000 2.343 308 E HA 0.665 5.223 4.350 0.348 0.000 0.260 308 E C -1.020 175.598 176.600 0.030 0.000 0.908 308 E CA -0.551 55.832 56.400 -0.028 0.000 0.814 308 E CB 1.307 30.977 29.700 -0.050 0.000 1.302 308 E HN 0.634 nan 8.360 nan 0.000 0.408 309 I N -0.890 119.729 120.570 0.083 0.000 2.466 309 I HA 0.641 5.019 4.170 0.348 0.000 0.289 309 I C -0.107 176.095 176.117 0.142 0.000 1.026 309 I CA -1.159 60.191 61.300 0.084 0.000 1.078 309 I CB 2.270 40.293 38.000 0.039 0.000 1.249 309 I HN 0.466 nan 8.210 nan 0.000 0.429 310 E N 3.687 123.957 120.200 0.117 0.000 2.313 310 E HA 0.289 4.848 4.350 0.348 0.000 0.276 310 E C -0.044 176.647 176.600 0.152 0.000 1.031 310 E CA -0.243 56.230 56.400 0.120 0.000 0.857 310 E CB 0.954 30.699 29.700 0.075 0.000 1.040 310 E HN 0.707 nan 8.360 nan 0.000 0.408 311 S N 3.729 119.527 115.700 0.162 0.000 3.356 311 S HA -0.230 4.449 4.470 0.348 0.000 0.376 311 S C 0.330 175.066 174.600 0.225 0.000 0.924 311 S CA 0.374 58.673 58.200 0.165 0.000 1.316 311 S CB -1.156 62.101 63.200 0.095 0.000 0.922 311 S HN 0.643 nan 8.310 nan 0.000 0.553 312 F N 1.469 121.490 119.950 0.117 0.000 2.046 312 F HA 0.054 4.790 4.527 0.348 0.000 0.297 312 F C 0.718 176.584 175.800 0.110 0.000 1.123 312 F CA 1.811 59.860 58.000 0.081 0.000 1.199 312 F CB -0.029 39.030 39.000 0.099 0.000 0.972 312 F HN 0.607 nan 8.300 nan 0.000 0.474 313 Y N 0.665 120.869 120.300 -0.161 0.000 2.323 313 Y HA 0.316 5.075 4.550 0.348 0.000 0.322 313 Y C -0.328 175.538 175.900 -0.058 0.000 1.133 313 Y CA -1.687 56.234 58.100 -0.298 0.000 1.093 313 Y CB 0.365 38.454 38.460 -0.619 0.000 1.203 313 Y HN 0.327 nan 8.280 nan 0.000 0.427 314 E N 4.321 124.298 120.200 -0.372 0.000 2.287 314 E HA -0.242 4.317 4.350 0.348 0.000 0.229 314 E C 1.182 177.726 176.600 -0.094 0.000 1.194 314 E CA 0.917 57.137 56.400 -0.300 0.000 0.704 314 E CB -1.209 28.234 29.700 -0.428 0.000 1.216 314 E HN 1.328 nan 8.360 nan 0.000 0.381 315 G N 0.187 108.971 108.800 -0.026 0.000 2.494 315 G HA2 -0.458 3.711 3.960 0.348 0.000 0.252 315 G HA3 -0.458 3.711 3.960 0.348 0.000 0.252 315 G C 0.375 175.326 174.900 0.086 0.000 1.025 315 G CA 1.121 46.240 45.100 0.031 0.000 0.638 315 G HN 0.451 nan 8.290 nan 0.000 0.544 316 E N 1.942 122.208 120.200 0.109 0.000 2.414 316 E HA 0.357 4.915 4.350 0.348 0.000 0.263 316 E C 0.202 176.984 176.600 0.303 0.000 1.000 316 E CA 0.014 56.527 56.400 0.187 0.000 0.914 316 E CB 0.330 30.160 29.700 0.217 0.000 0.948 316 E HN 0.339 nan 8.360 nan 0.000 0.444 317 D N 2.286 122.847 120.400 0.269 0.000 2.277 317 D HA 0.190 5.038 4.640 0.348 0.000 0.250 317 D C -0.911 175.610 176.300 0.368 0.000 1.032 317 D CA -0.370 53.797 54.000 0.279 0.000 0.947 317 D CB 0.627 41.514 40.800 0.145 0.000 1.159 317 D HN 0.299 nan 8.370 nan 0.000 0.460 318 F N 1.347 121.362 119.950 0.109 0.000 2.375 318 F HA 0.259 4.994 4.527 0.347 0.000 0.361 318 F C -0.352 175.380 175.800 -0.113 0.000 1.117 318 F CA -0.406 57.559 58.000 -0.058 0.000 1.037 318 F CB 1.152 39.847 39.000 -0.509 0.000 1.192 318 F HN -0.041 nan 8.300 nan 0.000 0.452 319 S N 5.469 120.752 115.700 -0.695 0.000 2.789 319 S HA 0.510 5.189 4.470 0.348 0.000 0.286 319 S C -1.086 173.070 174.600 -0.741 0.000 1.153 319 S CA -0.431 57.420 58.200 -0.581 0.000 1.084 319 S CB 0.465 63.504 63.200 -0.268 0.000 1.036 319 S HN 0.685 nan 8.310 nan 0.000 0.484 320 E N 1.292 121.017 120.200 -0.793 0.000 2.429 320 E HA 0.520 5.078 4.350 0.348 0.000 0.276 320 E C -0.927 175.504 176.600 -0.281 0.000 0.953 320 E CA -0.552 55.509 56.400 -0.565 0.000 0.787 320 E CB 2.225 31.443 29.700 -0.804 0.000 1.307 320 E HN 0.631 nan 8.360 nan 0.000 0.458 321 T N -1.055 113.451 114.554 -0.079 0.000 2.861 321 T HA 0.645 5.203 4.350 0.348 0.000 0.287 321 T C -0.931 173.909 174.700 0.233 0.000 1.003 321 T CA -0.792 61.333 62.100 0.042 0.000 0.977 321 T CB 1.079 69.965 68.868 0.030 0.000 0.996 321 T HN 0.203 nan 8.240 nan 0.000 0.448 322 L N 3.533 124.910 121.223 0.256 0.000 2.329 322 L HA 0.717 5.265 4.340 0.348 0.000 0.279 322 L C 0.447 177.413 176.870 0.159 0.000 1.014 322 L CA -0.060 54.963 54.840 0.304 0.000 0.814 322 L CB 2.041 44.329 42.059 0.382 0.000 1.257 322 L HN 1.081 nan 8.230 nan 0.000 0.424 323 T N 0.693 115.326 114.554 0.133 0.000 2.922 323 T HA 0.338 4.896 4.350 0.348 0.000 0.285 323 T C 1.140 175.907 174.700 0.111 0.000 1.005 323 T CA -0.367 61.798 62.100 0.108 0.000 1.061 323 T CB 1.256 70.182 68.868 0.097 0.000 1.007 323 T HN 0.736 nan 8.240 nan 0.000 0.502 324 R N 1.878 122.437 120.500 0.099 0.000 2.112 324 R HA -0.190 4.359 4.340 0.348 0.000 0.242 324 R C 2.452 178.847 176.300 0.159 0.000 1.137 324 R CA 2.267 58.431 56.100 0.107 0.000 0.944 324 R CB -1.182 29.122 30.300 0.007 0.000 0.857 324 R HN 0.858 nan 8.270 nan 0.000 0.435 325 A N -0.005 122.884 122.820 0.115 0.000 2.019 325 A HA -0.144 4.385 4.320 0.348 0.000 0.219 325 A C 2.028 179.631 177.584 0.032 0.000 1.164 325 A CA 1.700 53.783 52.037 0.076 0.000 0.644 325 A CB -0.409 18.630 19.000 0.065 0.000 0.805 325 A HN 0.321 nan 8.150 nan 0.000 0.449 326 K N -0.657 119.763 120.400 0.032 0.000 2.076 326 K HA -0.025 4.503 4.320 0.348 0.000 0.204 326 K C 1.523 178.080 176.600 -0.072 0.000 1.051 326 K CA 1.226 57.480 56.287 -0.054 0.000 0.949 326 K CB -0.712 31.740 32.500 -0.080 0.000 0.726 326 K HN 0.323 nan 8.250 nan 0.000 0.443 327 F N 1.995 121.873 119.950 -0.119 0.000 2.120 327 F HA -0.191 4.543 4.527 0.345 0.000 0.300 327 F C 1.568 177.305 175.800 -0.105 0.000 1.095 327 F CA 1.985 59.925 58.000 -0.100 0.000 1.249 327 F CB -0.140 38.849 39.000 -0.019 0.000 0.995 327 F HN 0.193 nan 8.300 nan 0.000 0.480 328 E N -0.345 119.769 120.200 -0.142 0.000 2.072 328 E HA -0.214 4.345 4.350 0.348 0.000 0.190 328 E C 2.218 178.624 176.600 -0.324 0.000 0.982 328 E CA 1.054 57.333 56.400 -0.202 0.000 0.803 328 E CB -0.410 29.318 29.700 0.048 0.000 0.755 328 E HN 0.529 nan 8.360 nan 0.000 0.453 329 E N 1.107 121.180 120.200 -0.211 0.000 2.110 329 E HA -0.198 4.361 4.350 0.348 0.000 0.193 329 E C 2.028 178.466 176.600 -0.269 0.000 0.988 329 E CA 0.782 57.063 56.400 -0.199 0.000 0.804 329 E CB 0.003 29.625 29.700 -0.130 0.000 0.745 329 E HN 0.257 nan 8.360 nan 0.000 0.458 330 L N 0.630 121.660 121.223 -0.322 0.000 2.362 330 L HA -0.084 4.465 4.340 0.348 0.000 0.219 330 L C 1.614 178.240 176.870 -0.407 0.000 1.134 330 L CA 0.624 55.274 54.840 -0.317 0.000 0.807 330 L CB -0.096 41.787 42.059 -0.293 0.000 0.927 330 L HN 0.082 nan 8.230 nan 0.000 0.447 331 N N -1.427 116.864 118.700 -0.682 0.000 2.160 331 N HA 0.054 5.003 4.740 0.348 0.000 0.226 331 N C 1.381 176.189 175.510 -1.170 0.000 1.256 331 N CA -0.015 52.433 53.050 -1.003 0.000 0.890 331 N CB 0.803 38.257 38.487 -1.723 0.000 1.116 331 N HN 0.115 nan 8.380 nan 0.000 0.517 332 M N 2.116 121.290 119.600 -0.711 0.000 2.117 332 M HA -0.114 4.574 4.480 0.348 0.000 0.262 332 M C 1.683 177.827 176.300 -0.260 0.000 1.065 332 M CA 1.686 56.724 55.300 -0.437 0.000 1.114 332 M CB -0.346 32.123 32.600 -0.218 0.000 1.361 332 M HN 0.132 nan 8.290 nan 0.000 0.408 333 D N -0.474 119.792 120.400 -0.224 0.000 2.144 333 D HA -0.204 4.645 4.640 0.348 0.000 0.199 333 D C 1.949 178.193 176.300 -0.094 0.000 0.984 333 D CA 1.479 55.406 54.000 -0.121 0.000 0.834 333 D CB -0.886 39.856 40.800 -0.098 0.000 0.955 333 D HN 0.470 nan 8.370 nan 0.000 0.465 334 L N -0.683 120.451 121.223 -0.149 0.000 2.056 334 L HA -0.130 4.419 4.340 0.348 0.000 0.207 334 L C 2.759 179.689 176.870 0.099 0.000 1.078 334 L CA 0.864 55.692 54.840 -0.021 0.000 0.749 334 L CB -0.574 41.526 42.059 0.067 0.000 0.901 334 L HN -0.104 nan 8.230 nan 0.000 0.433 335 F N 0.789 120.676 119.950 -0.104 0.000 2.069 335 F HA -0.189 4.554 4.527 0.361 0.000 0.298 335 F C 2.785 178.537 175.800 -0.079 0.000 1.113 335 F CA 1.154 59.073 58.000 -0.135 0.000 1.214 335 F CB -1.105 37.761 39.000 -0.224 0.000 0.978 335 F HN -0.001 nan 8.300 nan 0.000 0.474 336 R N 0.344 120.917 120.500 0.121 0.000 2.096 336 R HA -0.142 4.407 4.340 0.348 0.000 0.235 336 R C 2.393 178.718 176.300 0.043 0.000 1.127 336 R CA 1.578 57.718 56.100 0.067 0.000 0.968 336 R CB -0.896 29.426 30.300 0.037 0.000 0.861 336 R HN 0.412 nan 8.270 nan 0.000 0.440 337 S N 0.803 116.518 115.700 0.025 0.000 2.420 337 S HA -0.183 4.496 4.470 0.348 0.000 0.237 337 S C 2.073 176.664 174.600 -0.014 0.000 1.023 337 S CA 1.791 59.997 58.200 0.011 0.000 0.991 337 S CB -0.799 62.405 63.200 0.006 0.000 0.792 337 S HN 0.503 nan 8.310 nan 0.000 0.488 338 T N -0.662 113.835 114.554 -0.095 0.000 2.977 338 T HA 0.051 4.609 4.350 0.348 0.000 0.271 338 T C 1.717 176.441 174.700 0.040 0.000 1.105 338 T CA 1.026 62.953 62.100 -0.289 0.000 1.116 338 T CB -0.464 68.098 68.868 -0.510 0.000 0.878 338 T HN 0.266 nan 8.240 nan 0.000 0.509 339 M N 0.961 120.573 119.600 0.021 0.000 2.288 339 M HA 0.213 4.902 4.480 0.348 0.000 0.266 339 M C 2.214 178.472 176.300 -0.070 0.000 1.072 339 M CA 0.976 56.214 55.300 -0.103 0.000 1.132 339 M CB -0.826 31.742 32.600 -0.053 0.000 1.386 339 M HN 0.315 nan 8.290 nan 0.000 0.432 340 K N 0.184 120.604 120.400 0.032 0.000 2.032 340 K HA -0.145 4.384 4.320 0.348 0.000 0.209 340 K C -0.527 176.105 176.600 0.054 0.000 1.048 340 K CA 1.416 57.735 56.287 0.054 0.000 0.927 340 K CB -1.285 31.249 32.500 0.056 0.000 0.712 340 K HN 0.187 nan 8.250 nan 0.000 0.441 341 P HA -0.142 nan 4.420 nan 0.000 0.218 341 P C 1.364 178.673 177.300 0.014 0.000 1.148 341 P CA 0.994 64.125 63.100 0.051 0.000 0.822 341 P CB 0.082 31.841 31.700 0.097 0.000 0.784 342 V N -0.368 119.551 119.914 0.008 0.000 2.270 342 V HA -0.288 4.041 4.120 0.348 0.000 0.245 342 V C 2.479 178.596 176.094 0.037 0.000 1.043 342 V CA 1.848 64.133 62.300 -0.025 0.000 1.014 342 V CB -1.435 30.242 31.823 -0.244 0.000 0.645 342 V HN 0.134 nan 8.190 nan 0.000 0.447 343 Q N -0.184 119.649 119.800 0.054 0.000 2.077 343 Q HA -0.260 4.289 4.340 0.348 0.000 0.206 343 Q C 2.445 178.512 176.000 0.111 0.000 0.989 343 Q CA 1.766 57.676 55.803 0.179 0.000 0.853 343 Q CB -0.285 28.566 28.738 0.188 0.000 0.907 343 Q HN 0.500 nan 8.270 nan 0.000 0.418 344 K N 0.086 120.527 120.400 0.069 0.000 2.103 344 K HA -0.135 4.393 4.320 0.348 0.000 0.207 344 K C 2.048 178.677 176.600 0.047 0.000 1.048 344 K CA 1.059 57.375 56.287 0.048 0.000 0.930 344 K CB -0.168 32.348 32.500 0.026 0.000 0.716 344 K HN 0.100 nan 8.250 nan 0.000 0.444 345 V N 1.717 121.661 119.914 0.050 0.000 2.358 345 V HA -0.223 4.105 4.120 0.348 0.000 0.246 345 V C 2.269 178.411 176.094 0.080 0.000 1.047 345 V CA 1.370 63.702 62.300 0.052 0.000 1.035 345 V CB -0.237 31.614 31.823 0.047 0.000 0.658 345 V HN 0.261 nan 8.190 nan 0.000 0.452 346 L N -0.693 120.599 121.223 0.114 0.000 2.027 346 L HA -0.167 4.381 4.340 0.348 0.000 0.206 346 L C 2.523 179.447 176.870 0.090 0.000 1.074 346 L CA 1.636 56.552 54.840 0.127 0.000 0.745 346 L CB -0.695 41.471 42.059 0.177 0.000 0.898 346 L HN 0.365 nan 8.230 nan 0.000 0.433 347 E N 0.434 120.681 120.200 0.079 0.000 2.021 347 E HA -0.267 4.291 4.350 0.348 0.000 0.200 347 E C 1.721 178.349 176.600 0.047 0.000 1.015 347 E CA 1.819 58.253 56.400 0.057 0.000 0.824 347 E CB -0.191 29.540 29.700 0.051 0.000 0.762 347 E HN 0.446 nan 8.360 nan 0.000 0.454 348 D N -0.311 120.115 120.400 0.043 0.000 2.311 348 D HA -0.111 4.738 4.640 0.348 0.000 0.212 348 D C 1.738 178.061 176.300 0.038 0.000 0.972 348 D CA 1.270 55.291 54.000 0.035 0.000 0.887 348 D CB -0.156 40.661 40.800 0.028 0.000 0.915 348 D HN 0.141 nan 8.370 nan 0.000 0.497 349 S N -0.990 114.738 115.700 0.047 0.000 2.539 349 S HA 0.068 4.747 4.470 0.348 0.000 0.221 349 S C 0.483 175.111 174.600 0.047 0.000 0.987 349 S CA 0.010 58.238 58.200 0.048 0.000 0.929 349 S CB 0.638 63.871 63.200 0.056 0.000 0.832 349 S HN -0.058 nan 8.310 nan 0.000 0.492 350 D N 0.227 120.655 120.400 0.046 0.000 2.981 350 D HA -0.127 4.721 4.640 0.348 0.000 0.223 350 D C -0.589 175.740 176.300 0.047 0.000 1.151 350 D CA 0.668 54.693 54.000 0.041 0.000 0.827 350 D CB -1.749 39.071 40.800 0.033 0.000 1.101 350 D HN 0.600 nan 8.370 nan 0.000 0.426 351 L N -0.495 120.765 121.223 0.062 0.000 2.319 351 L HA 0.550 5.099 4.340 0.348 0.000 0.267 351 L C 0.987 177.907 176.870 0.083 0.000 1.011 351 L CA -0.938 53.945 54.840 0.072 0.000 0.818 351 L CB 1.906 44.017 42.059 0.087 0.000 1.316 351 L HN -0.248 nan 8.230 nan 0.000 0.432 352 K N 0.410 120.858 120.400 0.080 0.000 2.280 352 K HA 0.405 4.934 4.320 0.348 0.000 0.234 352 K C 0.298 176.969 176.600 0.118 0.000 1.028 352 K CA -0.911 55.421 56.287 0.075 0.000 0.882 352 K CB 1.894 34.417 32.500 0.038 0.000 1.194 352 K HN 0.382 nan 8.250 nan 0.000 0.458 353 K N 0.402 120.857 120.400 0.092 0.000 2.152 353 K HA -0.150 4.379 4.320 0.348 0.000 0.206 353 K C 1.955 178.689 176.600 0.225 0.000 1.048 353 K CA 1.422 57.820 56.287 0.185 0.000 0.933 353 K CB -0.096 32.373 32.500 -0.053 0.000 0.721 353 K HN 0.384 nan 8.250 nan 0.000 0.447 354 S N 0.972 116.740 115.700 0.113 0.000 2.481 354 S HA -0.086 4.592 4.470 0.348 0.000 0.231 354 S C 0.826 175.473 174.600 0.079 0.000 0.996 354 S CA 0.903 59.154 58.200 0.085 0.000 0.942 354 S CB -0.053 63.173 63.200 0.044 0.000 0.768 354 S HN 0.194 nan 8.310 nan 0.000 0.520 355 D N 1.128 121.583 120.400 0.091 0.000 2.339 355 D HA 0.140 4.989 4.640 0.348 0.000 0.217 355 D C -0.092 176.247 176.300 0.066 0.000 1.050 355 D CA 0.110 54.151 54.000 0.069 0.000 0.856 355 D CB 0.093 40.933 40.800 0.067 0.000 0.922 355 D HN 0.359 nan 8.370 nan 0.000 0.518 356 I N 1.935 122.554 120.570 0.081 0.000 2.312 356 I HA 0.068 4.446 4.170 0.348 0.000 0.291 356 I C 0.970 177.070 176.117 -0.028 0.000 1.031 356 I CA -0.210 61.101 61.300 0.018 0.000 1.293 356 I CB 1.244 39.225 38.000 -0.031 0.000 1.403 356 I HN -0.218 nan 8.210 nan 0.000 0.484 357 D N 4.307 124.688 120.400 -0.032 0.000 2.301 357 D HA 0.032 4.880 4.640 0.348 0.000 0.206 357 D C 0.153 176.412 176.300 -0.068 0.000 0.979 357 D CA 0.796 54.775 54.000 -0.035 0.000 0.874 357 D CB 1.027 41.817 40.800 -0.016 0.000 0.968 357 D HN 0.501 nan 8.370 nan 0.000 0.510 358 E N 0.720 120.863 120.200 -0.095 0.000 2.278 358 E HA 0.410 4.969 4.350 0.348 0.000 0.272 358 E C -0.554 175.931 176.600 -0.191 0.000 0.890 358 E CA -0.395 55.931 56.400 -0.124 0.000 0.770 358 E CB 2.742 32.401 29.700 -0.067 0.000 1.212 358 E HN 0.024 nan 8.360 nan 0.000 0.415 359 I N 1.776 122.197 120.570 -0.249 0.000 2.378 359 I HA 0.364 4.742 4.170 0.348 0.000 0.291 359 I C -0.409 175.573 176.117 -0.224 0.000 0.992 359 I CA -1.044 60.084 61.300 -0.288 0.000 1.154 359 I CB 1.749 39.516 38.000 -0.388 0.000 1.315 359 I HN 0.084 nan 8.210 nan 0.000 0.448 360 V N 7.350 127.177 119.914 -0.146 0.000 2.407 360 V HA 0.386 4.715 4.120 0.348 0.000 0.291 360 V C -0.095 175.993 176.094 -0.011 0.000 1.018 360 V CA -0.542 61.680 62.300 -0.131 0.000 0.842 360 V CB 1.851 33.630 31.823 -0.073 0.000 0.996 360 V HN 0.493 nan 8.190 nan 0.000 0.426 361 L N 5.692 126.902 121.223 -0.022 0.000 2.265 361 L HA 0.635 5.184 4.340 0.348 0.000 0.288 361 L C -0.500 176.443 176.870 0.122 0.000 1.058 361 L CA -0.369 54.513 54.840 0.070 0.000 0.809 361 L CB 1.557 43.612 42.059 -0.006 0.000 1.179 361 L HN 0.371 nan 8.230 nan 0.000 0.429 362 V N 1.959 121.976 119.914 0.171 0.000 2.823 362 V HA 0.905 5.234 4.120 0.348 0.000 0.312 362 V C 0.185 176.368 176.094 0.148 0.000 1.072 362 V CA -0.417 61.963 62.300 0.134 0.000 0.937 362 V CB 1.866 33.748 31.823 0.100 0.000 1.013 362 V HN 0.963 nan 8.190 nan 0.000 0.430 363 G N 2.507 111.370 108.800 0.106 0.000 2.788 363 G HA2 0.183 4.352 3.960 0.348 0.000 0.686 363 G HA3 0.183 4.352 3.960 0.348 0.000 0.686 363 G C 0.645 175.602 174.900 0.095 0.000 1.147 363 G CA -0.115 45.050 45.100 0.108 0.000 0.755 363 G HN 1.418 nan 8.290 nan 0.000 0.634 364 G N -0.007 108.833 108.800 0.066 0.000 2.448 364 G HA2 0.050 4.218 3.960 0.348 0.000 0.219 364 G HA3 0.050 4.218 3.960 0.348 0.000 0.219 364 G C 1.941 176.888 174.900 0.078 0.000 1.127 364 G CA 1.961 47.082 45.100 0.034 0.000 0.766 364 G HN 1.299 nan 8.290 nan 0.000 0.552 365 S N 0.201 115.988 115.700 0.144 0.000 2.481 365 S HA -0.075 4.603 4.470 0.348 0.000 0.231 365 S C 2.457 177.147 174.600 0.150 0.000 0.996 365 S CA 1.421 59.752 58.200 0.218 0.000 0.942 365 S CB -0.183 63.235 63.200 0.363 0.000 0.768 365 S HN 0.685 nan 8.310 nan 0.000 0.520 366 T N -0.277 114.356 114.554 0.130 0.000 3.148 366 T HA 0.166 4.724 4.350 0.348 0.000 0.253 366 T C 1.341 176.042 174.700 0.000 0.000 1.134 366 T CA 0.086 62.225 62.100 0.065 0.000 1.051 366 T CB -0.194 68.735 68.868 0.102 0.000 0.959 366 T HN 0.237 nan 8.240 nan 0.000 0.525 367 R N 0.389 120.895 120.500 0.010 0.000 2.189 367 R HA 0.253 4.802 4.340 0.348 0.000 0.218 367 R C 0.489 176.763 176.300 -0.044 0.000 1.074 367 R CA 0.334 56.423 56.100 -0.018 0.000 0.991 367 R CB -0.369 29.922 30.300 -0.015 0.000 0.883 367 R HN 0.470 nan 8.270 nan 0.000 0.457 368 I N 2.711 123.252 120.570 -0.049 0.000 2.664 368 I HA -0.026 4.353 4.170 0.348 0.000 0.284 368 I C -1.514 174.513 176.117 -0.150 0.000 1.154 368 I CA -1.400 59.847 61.300 -0.089 0.000 1.402 368 I CB 0.850 38.758 38.000 -0.154 0.000 1.395 368 I HN -0.164 nan 8.210 nan 0.000 0.545 369 P HA -0.243 nan 4.420 nan 0.000 0.216 369 P C 1.547 178.757 177.300 -0.149 0.000 1.154 369 P CA 1.292 64.325 63.100 -0.110 0.000 0.865 369 P CB 0.189 31.840 31.700 -0.082 0.000 0.789 370 K N -0.347 119.931 120.400 -0.204 0.000 2.057 370 K HA -0.121 4.407 4.320 0.348 0.000 0.207 370 K C 1.956 178.346 176.600 -0.349 0.000 1.049 370 K CA 1.380 57.514 56.287 -0.255 0.000 0.931 370 K CB -1.012 31.316 32.500 -0.287 0.000 0.714 370 K HN -0.077 nan 8.250 nan 0.000 0.440 371 I N 1.487 121.755 120.570 -0.505 0.000 2.163 371 I HA -0.291 4.087 4.170 0.348 0.000 0.243 371 I C 2.263 178.197 176.117 -0.305 0.000 1.085 371 I CA 1.665 62.711 61.300 -0.424 0.000 1.347 371 I CB -1.234 36.544 38.000 -0.369 0.000 1.044 371 I HN 0.404 nan 8.210 nan 0.000 0.408 372 Q N -0.095 119.561 119.800 -0.240 0.000 2.124 372 Q HA -0.261 4.288 4.340 0.348 0.000 0.202 372 Q C 2.223 178.140 176.000 -0.139 0.000 0.977 372 Q CA 1.481 57.172 55.803 -0.187 0.000 0.850 372 Q CB -0.232 28.426 28.738 -0.133 0.000 0.901 372 Q HN 0.563 nan 8.270 nan 0.000 0.429 373 Q N 0.773 120.500 119.800 -0.121 0.000 2.050 373 Q HA -0.173 4.375 4.340 0.348 0.000 0.202 373 Q C 2.055 178.021 176.000 -0.057 0.000 0.980 373 Q CA 1.045 56.804 55.803 -0.073 0.000 0.840 373 Q CB -0.031 28.670 28.738 -0.061 0.000 0.898 373 Q HN 0.381 nan 8.270 nan 0.000 0.424 374 L N -0.142 121.030 121.223 -0.085 0.000 2.131 374 L HA -0.174 4.375 4.340 0.348 0.000 0.210 374 L C 2.249 179.108 176.870 -0.018 0.000 1.092 374 L CA 0.580 55.394 54.840 -0.044 0.000 0.759 374 L CB -0.056 41.964 42.059 -0.064 0.000 0.903 374 L HN 0.136 nan 8.230 nan 0.000 0.435 375 V N -0.535 119.315 119.914 -0.106 0.000 2.283 375 V HA -0.267 4.062 4.120 0.348 0.000 0.243 375 V C 2.439 178.636 176.094 0.171 0.000 1.039 375 V CA 1.708 63.983 62.300 -0.042 0.000 1.016 375 V CB -0.515 31.124 31.823 -0.306 0.000 0.650 375 V HN 0.417 nan 8.190 nan 0.000 0.449 376 K N 0.282 120.725 120.400 0.072 0.000 2.097 376 K HA -0.233 4.296 4.320 0.348 0.000 0.206 376 K C 2.062 178.726 176.600 0.107 0.000 1.049 376 K CA 1.924 58.271 56.287 0.100 0.000 0.933 376 K CB -0.088 32.426 32.500 0.022 0.000 0.717 376 K HN 0.593 nan 8.250 nan 0.000 0.442 377 E N -0.424 119.817 120.200 0.068 0.000 2.150 377 E HA -0.173 4.386 4.350 0.348 0.000 0.193 377 E C 1.756 178.370 176.600 0.025 0.000 0.985 377 E CA 0.965 57.388 56.400 0.039 0.000 0.814 377 E CB -0.169 29.544 29.700 0.022 0.000 0.752 377 E HN 0.310 nan 8.360 nan 0.000 0.466 378 F N 0.296 120.197 119.950 -0.082 0.000 2.134 378 F HA -0.136 4.532 4.527 0.236 0.000 0.299 378 F C 1.262 176.846 175.800 -0.360 0.000 1.097 378 F CA 1.150 59.016 58.000 -0.224 0.000 1.264 378 F CB 0.075 38.912 39.000 -0.273 0.000 1.001 378 F HN -0.107 nan 8.300 nan 0.000 0.479 379 F N 1.442 121.476 119.950 0.140 0.000 2.693 379 F HA 0.176 4.700 4.527 -0.004 0.000 0.303 379 F C 0.542 176.327 175.800 -0.025 0.000 1.143 379 F CA 0.166 58.198 58.000 0.052 0.000 1.389 379 F CB -1.469 37.598 39.000 0.111 0.000 1.060 379 F HN 0.024 nan 8.300 nan 0.000 0.535 380 N N 0.123 118.832 118.700 0.015 0.000 2.740 380 N HA -0.206 4.742 4.740 0.348 0.000 0.248 380 N C 1.081 176.609 175.510 0.031 0.000 1.062 380 N CA 0.327 53.371 53.050 -0.009 0.000 0.704 380 N CB -1.257 37.207 38.487 -0.038 0.000 0.968 380 N HN 0.577 nan 8.380 nan 0.000 0.547 381 G N -0.556 108.276 108.800 0.053 0.000 2.175 381 G HA2 -0.382 3.787 3.960 0.348 0.000 0.244 381 G HA3 -0.382 3.787 3.960 0.348 0.000 0.244 381 G C 0.083 175.007 174.900 0.041 0.000 0.982 381 G CA 0.394 45.517 45.100 0.038 0.000 0.641 381 G HN 0.595 nan 8.290 nan 0.000 0.527 382 K N 1.260 121.703 120.400 0.072 0.000 2.451 382 K HA 0.267 4.795 4.320 0.348 0.000 0.280 382 K C 0.125 176.728 176.600 0.005 0.000 1.020 382 K CA -0.016 56.294 56.287 0.039 0.000 1.008 382 K CB 0.308 32.839 32.500 0.053 0.000 0.917 382 K HN 0.142 nan 8.250 nan 0.000 0.478 383 E N 5.418 125.601 120.200 -0.028 0.000 2.338 383 E HA 0.169 4.728 4.350 0.348 0.000 0.272 383 E C -2.050 174.491 176.600 -0.099 0.000 1.029 383 E CA -1.862 54.506 56.400 -0.053 0.000 0.872 383 E CB 0.935 30.605 29.700 -0.050 0.000 1.015 383 E HN 0.583 nan 8.360 nan 0.000 0.417 384 P HA 0.119 nan 4.420 nan 0.000 0.276 384 P C -0.472 176.692 177.300 -0.227 0.000 1.261 384 P CA -0.554 62.435 63.100 -0.186 0.000 0.800 384 P CB 0.591 32.184 31.700 -0.179 0.000 1.066 385 S N 0.448 115.931 115.700 -0.362 0.000 2.552 385 S HA 0.118 4.797 4.470 0.348 0.000 0.289 385 S C 0.478 174.810 174.600 -0.447 0.000 1.304 385 S CA 0.065 57.928 58.200 -0.562 0.000 1.063 385 S CB -0.173 62.286 63.200 -1.234 0.000 0.848 385 S HN 0.362 nan 8.310 nan 0.000 0.499 386 R N 0.393 120.780 120.500 -0.187 0.000 2.740 386 R HA 0.635 5.183 4.340 0.348 0.000 0.282 386 R C 0.839 177.264 176.300 0.208 0.000 0.969 386 R CA 0.354 56.458 56.100 0.007 0.000 0.918 386 R CB 1.373 31.664 30.300 -0.015 0.000 1.175 386 R HN 0.806 nan 8.270 nan 0.000 0.464 387 G N 2.659 111.573 108.800 0.190 0.000 3.006 387 G HA2 -0.097 4.072 3.960 0.348 0.000 0.195 387 G HA3 -0.097 4.072 3.960 0.348 0.000 0.195 387 G C -0.326 174.549 174.900 -0.042 0.000 1.034 387 G CA -0.410 44.746 45.100 0.093 0.000 0.807 387 G HN 0.426 nan 8.290 nan 0.000 0.469 388 I N 2.125 122.628 120.570 -0.111 0.000 2.412 388 I HA 0.353 4.732 4.170 0.348 0.000 0.296 388 I C -0.481 175.575 176.117 -0.101 0.000 0.987 388 I CA -1.177 59.953 61.300 -0.285 0.000 1.180 388 I CB 1.470 39.032 38.000 -0.732 0.000 1.340 388 I HN -0.065 nan 8.210 nan 0.000 0.455 389 N N 8.240 126.890 118.700 -0.082 0.000 2.301 389 N HA -0.027 4.921 4.740 0.348 0.000 0.267 389 N C -1.529 173.969 175.510 -0.020 0.000 1.304 389 N CA -0.951 52.078 53.050 -0.035 0.000 0.851 389 N CB 0.389 38.857 38.487 -0.032 0.000 1.070 389 N HN 0.392 nan 8.380 nan 0.000 0.483 390 P HA -0.164 nan 4.420 nan 0.000 0.216 390 P C 0.774 178.093 177.300 0.031 0.000 1.150 390 P CA 1.076 64.204 63.100 0.046 0.000 0.837 390 P CB 0.336 32.070 31.700 0.057 0.000 0.786 391 D N -0.359 120.047 120.400 0.010 0.000 2.220 391 D HA -0.199 4.650 4.640 0.348 0.000 0.198 391 D C 1.706 178.007 176.300 0.002 0.000 1.001 391 D CA 1.354 55.351 54.000 -0.006 0.000 0.875 391 D CB -0.150 40.630 40.800 -0.034 0.000 0.921 391 D HN 0.345 nan 8.370 nan 0.000 0.454 392 E N -1.855 118.345 120.200 -0.001 0.000 2.485 392 E HA 0.295 4.854 4.350 0.348 0.000 0.213 392 E C 1.772 178.389 176.600 0.027 0.000 0.923 392 E CA 0.296 56.704 56.400 0.014 0.000 1.054 392 E CB 0.450 30.159 29.700 0.015 0.000 1.077 392 E HN 0.157 nan 8.360 nan 0.000 0.509 393 A N 0.950 123.758 122.820 -0.020 0.000 1.940 393 A HA -0.169 4.360 4.320 0.348 0.000 0.219 393 A C 2.304 179.894 177.584 0.010 0.000 1.176 393 A CA 1.282 53.280 52.037 -0.065 0.000 0.631 393 A CB -0.578 18.384 19.000 -0.063 0.000 0.814 393 A HN 0.117 nan 8.150 nan 0.000 0.446 394 V N -0.346 119.578 119.914 0.016 0.000 2.270 394 V HA -0.215 4.113 4.120 0.348 0.000 0.245 394 V C 3.065 179.173 176.094 0.023 0.000 1.043 394 V CA 1.900 64.203 62.300 0.005 0.000 1.014 394 V CB -1.255 30.556 31.823 -0.019 0.000 0.645 394 V HN 0.615 nan 8.190 nan 0.000 0.447 395 A N -1.014 121.825 122.820 0.032 0.000 1.940 395 A HA -0.290 4.239 4.320 0.348 0.000 0.219 395 A C 2.163 179.778 177.584 0.051 0.000 1.176 395 A CA 2.154 54.206 52.037 0.026 0.000 0.631 395 A CB -0.807 18.204 19.000 0.018 0.000 0.814 395 A HN 0.645 nan 8.150 nan 0.000 0.446 396 Y N 0.683 120.950 120.300 -0.055 0.000 2.181 396 Y HA -0.065 4.697 4.550 0.353 0.000 0.288 396 Y C 2.422 178.297 175.900 -0.041 0.000 1.146 396 Y CA 1.508 59.574 58.100 -0.056 0.000 1.164 396 Y CB -0.629 37.774 38.460 -0.094 0.000 0.982 396 Y HN 0.228 nan 8.280 nan 0.000 0.515 397 G N -0.934 107.986 108.800 0.199 0.000 2.464 397 G HA2 -0.076 4.093 3.960 0.348 0.000 0.217 397 G HA3 -0.076 4.093 3.960 0.348 0.000 0.217 397 G C 1.741 176.662 174.900 0.034 0.000 1.138 397 G CA 0.568 45.744 45.100 0.126 0.000 0.793 397 G HN 0.550 nan 8.290 nan 0.000 0.539 398 A N 1.140 123.967 122.820 0.011 0.000 1.929 398 A HA 0.403 4.932 4.320 0.348 0.000 0.216 398 A C 2.731 180.301 177.584 -0.023 0.000 1.176 398 A CA 1.843 53.873 52.037 -0.013 0.000 0.628 398 A CB -0.559 18.431 19.000 -0.017 0.000 0.816 398 A HN 0.610 nan 8.150 nan 0.000 0.444 399 A N -0.454 122.342 122.820 -0.041 0.000 1.930 399 A HA 0.035 4.564 4.320 0.348 0.000 0.217 399 A C 2.185 179.739 177.584 -0.050 0.000 1.175 399 A CA 1.602 53.604 52.037 -0.058 0.000 0.627 399 A CB -0.839 18.088 19.000 -0.122 0.000 0.815 399 A HN 0.332 nan 8.150 nan 0.000 0.443 400 V N -0.355 119.519 119.914 -0.067 0.000 2.287 400 V HA -0.312 4.016 4.120 0.348 0.000 0.248 400 V C 2.772 178.805 176.094 -0.101 0.000 1.053 400 V CA 2.431 64.694 62.300 -0.061 0.000 1.027 400 V CB -0.731 31.103 31.823 0.019 0.000 0.646 400 V HN 0.562 nan 8.190 nan 0.000 0.447 401 Q N -0.292 119.476 119.800 -0.054 0.000 2.079 401 Q HA -0.053 4.496 4.340 0.348 0.000 0.200 401 Q C 2.262 178.219 176.000 -0.070 0.000 0.974 401 Q CA 1.882 57.654 55.803 -0.052 0.000 0.840 401 Q CB -0.763 27.963 28.738 -0.020 0.000 0.898 401 Q HN 0.656 nan 8.270 nan 0.000 0.430 402 A N -0.253 122.533 122.820 -0.056 0.000 1.933 402 A HA -0.065 4.463 4.320 0.348 0.000 0.218 402 A C 2.252 179.789 177.584 -0.078 0.000 1.175 402 A CA 1.627 53.639 52.037 -0.041 0.000 0.628 402 A CB -1.220 17.774 19.000 -0.010 0.000 0.814 402 A HN 0.466 nan 8.150 nan 0.000 0.444 403 G N -0.531 108.178 108.800 -0.151 0.000 2.446 403 G HA2 -0.175 3.994 3.960 0.348 0.000 0.217 403 G HA3 -0.175 3.994 3.960 0.348 0.000 0.217 403 G C 1.524 176.188 174.900 -0.393 0.000 1.168 403 G CA 1.291 46.175 45.100 -0.361 0.000 0.771 403 G HN 0.323 nan 8.290 nan 0.000 0.551 404 V N 0.855 120.574 119.914 -0.325 0.000 2.427 404 V HA -0.027 4.302 4.120 0.348 0.000 0.248 404 V C 2.625 178.638 176.094 -0.135 0.000 1.051 404 V CA 1.076 63.241 62.300 -0.225 0.000 1.048 404 V CB -0.244 31.480 31.823 -0.164 0.000 0.666 404 V HN 0.345 nan 8.190 nan 0.000 0.456 405 L N -0.576 120.584 121.223 -0.105 0.000 2.700 405 L HA 0.046 4.595 4.340 0.348 0.000 0.240 405 L C 0.866 177.696 176.870 -0.066 0.000 1.162 405 L CA 0.373 55.173 54.840 -0.067 0.000 0.874 405 L CB -0.275 41.760 42.059 -0.041 0.000 1.001 405 L HN 0.241 nan 8.230 nan 0.000 0.447 406 S N 0.000 115.656 115.700 -0.073 0.000 2.498 406 S HA 0.000 4.679 4.470 0.348 0.000 0.327 406 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 406 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 406 S HN 0.000 nan 8.310 nan 0.000 0.517