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 3h7o_1_A DATA FIRST_RESID 2 DATA SEQUENCE KGGEKTDIKQ VPWTVAVRTY PGEESLTcGG AILSQWFVLT AAHcVFDQKP DATA SEQUENCE ETIVIQYEST NLWEDPGKSD PYVSHVYLSF YRQETMENDI AILELSRPLK DATA SEQUENCE LDGLKSKPAK LPDIEFRPKT GSDVLVSGYG DGQTMDPKDH DLKSAQLTVV DATA SEQUENCE DLDEcRTKYG PIFLSLQVFc AQKVGVSLES GDAGDPTVQQ DTLVGVAAYF DATA SEQUENCE PKRPEGAPEV FTKVGSYVSW IQDIIKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.013 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 G N 0.341 109.142 108.800 0.002 0.000 2.630 3 G HA2 0.716 4.676 3.960 0.001 0.000 0.223 3 G HA3 0.716 4.676 3.960 0.001 0.000 0.223 3 G C 0.847 175.754 174.900 0.011 0.000 1.434 3 G CA 0.303 45.407 45.100 0.007 0.000 1.057 3 G HN 1.326 nan 8.290 nan 0.000 0.570 4 G N -1.647 107.157 108.800 0.007 0.000 2.508 4 G HA2 0.444 4.405 3.960 0.001 0.000 0.278 4 G HA3 0.444 4.405 3.960 0.001 0.000 0.278 4 G C -0.551 174.346 174.900 -0.007 0.000 1.389 4 G CA -0.133 44.971 45.100 0.007 0.000 1.050 4 G HN 0.543 nan 8.290 nan 0.000 0.522 5 E N -0.486 119.710 120.200 -0.007 0.000 2.283 5 E HA 0.306 4.657 4.350 0.001 0.000 0.271 5 E C -0.112 176.474 176.600 -0.024 0.000 1.031 5 E CA -0.734 55.659 56.400 -0.011 0.000 0.868 5 E CB 1.476 31.174 29.700 -0.004 0.000 1.094 5 E HN 0.464 nan 8.360 nan 0.000 0.401 6 K N 1.125 121.512 120.400 -0.022 0.000 2.524 6 K HA 0.111 4.432 4.320 0.001 0.000 0.279 6 K C -0.158 176.423 176.600 -0.032 0.000 0.993 6 K CA 0.688 56.959 56.287 -0.027 0.000 1.030 6 K CB 0.195 32.686 32.500 -0.014 0.000 0.891 6 K HN 0.402 nan 8.250 nan 0.000 0.488 7 T N 1.749 116.275 114.554 -0.047 0.000 2.952 7 T HA 0.076 4.427 4.350 0.001 0.000 0.305 7 T C -1.003 173.661 174.700 -0.060 0.000 1.064 7 T CA -0.862 61.204 62.100 -0.056 0.000 1.008 7 T CB 1.691 70.513 68.868 -0.075 0.000 1.078 7 T HN 0.514 nan 8.240 nan 0.000 0.459 8 D N 1.502 121.869 120.400 -0.055 0.000 2.345 8 D HA 0.100 4.740 4.640 0.001 0.000 0.247 8 D C 1.096 177.344 176.300 -0.087 0.000 1.108 8 D CA -0.423 53.545 54.000 -0.053 0.000 0.894 8 D CB 1.110 41.885 40.800 -0.043 0.000 1.203 8 D HN 0.370 nan 8.370 nan 0.000 0.430 9 I N 4.037 124.563 120.570 -0.073 0.000 2.335 9 I HA -0.234 3.937 4.170 0.001 0.000 0.251 9 I C 2.030 178.050 176.117 -0.162 0.000 1.129 9 I CA 1.525 62.762 61.300 -0.105 0.000 1.402 9 I CB -0.063 37.914 38.000 -0.038 0.000 1.069 9 I HN 0.392 nan 8.210 nan 0.000 0.424 10 K N -0.254 120.075 120.400 -0.118 0.000 2.362 10 K HA -0.138 4.182 4.320 0.001 0.000 0.200 10 K C 1.879 178.382 176.600 -0.162 0.000 1.046 10 K CA 0.701 56.916 56.287 -0.120 0.000 0.952 10 K CB -0.050 32.409 32.500 -0.068 0.000 0.753 10 K HN 0.447 nan 8.250 nan 0.000 0.466 11 Q N -0.150 119.544 119.800 -0.177 0.000 2.187 11 Q HA -0.043 4.297 4.340 0.001 0.000 0.199 11 Q C 1.158 176.935 176.000 -0.372 0.000 0.957 11 Q CA 1.007 56.701 55.803 -0.181 0.000 0.857 11 Q CB 0.489 29.160 28.738 -0.113 0.000 0.929 11 Q HN 0.230 nan 8.270 nan 0.000 0.453 12 V N -1.848 117.727 119.914 -0.566 0.000 2.468 12 V HA 0.264 4.385 4.120 0.001 0.000 0.256 12 V C -2.232 173.099 176.094 -1.273 0.000 0.998 12 V CA -1.317 60.285 62.300 -1.163 0.000 1.114 12 V CB 1.033 32.497 31.823 -0.599 0.000 1.378 12 V HN -0.074 nan 8.190 nan 0.000 0.573 13 P HA -0.055 nan 4.420 nan 0.000 0.234 13 P C 0.923 178.091 177.300 -0.219 0.000 1.167 13 P CA 0.970 63.812 63.100 -0.431 0.000 0.763 13 P CB -0.089 31.482 31.700 -0.214 0.000 0.835 14 W N -0.288 121.043 121.300 0.052 0.000 3.047 14 W HA 0.220 4.881 4.660 0.001 0.000 0.250 14 W C -0.019 176.544 176.519 0.072 0.000 1.314 14 W CA -0.116 57.261 57.345 0.053 0.000 1.540 14 W CB -1.942 27.541 29.460 0.039 0.000 1.127 14 W HN -0.303 nan 8.180 nan 0.000 0.679 15 T N 2.832 117.370 114.554 -0.027 0.000 2.851 15 T HA 0.372 4.723 4.350 0.001 0.000 0.298 15 T C 0.217 175.032 174.700 0.190 0.000 0.977 15 T CA -0.115 62.049 62.100 0.108 0.000 1.126 15 T CB 1.316 70.156 68.868 -0.046 0.000 0.916 15 T HN 0.098 nan 8.240 nan 0.000 0.529 16 V N -0.348 119.715 119.914 0.249 0.000 3.130 16 V HA 0.999 5.119 4.120 0.001 0.000 0.310 16 V C -0.607 175.659 176.094 0.288 0.000 1.158 16 V CA -1.655 60.802 62.300 0.261 0.000 1.029 16 V CB 1.706 33.638 31.823 0.181 0.000 1.057 16 V HN 1.002 nan 8.190 nan 0.000 0.436 17 A N 1.586 124.495 122.820 0.149 0.000 2.292 17 A HA 0.807 5.127 4.320 0.001 0.000 0.319 17 A C -0.489 177.111 177.584 0.028 0.000 1.206 17 A CA -0.638 51.419 52.037 0.034 0.000 0.835 17 A CB 1.245 20.099 19.000 -0.242 0.000 1.164 17 A HN 1.372 nan 8.150 nan 0.000 0.505 18 V N 4.257 124.184 119.914 0.021 0.000 2.333 18 V HA 0.293 4.414 4.120 0.001 0.000 0.274 18 V C 0.302 176.363 176.094 -0.055 0.000 1.028 18 V CA -0.331 61.968 62.300 -0.002 0.000 0.851 18 V CB 0.654 32.478 31.823 0.002 0.000 1.000 18 V HN 0.893 nan 8.190 nan 0.000 0.456 19 R N 3.329 123.784 120.500 -0.075 0.000 2.265 19 R HA 0.640 4.981 4.340 0.001 0.000 0.319 19 R C 0.125 176.269 176.300 -0.259 0.000 1.006 19 R CA -0.332 55.656 56.100 -0.186 0.000 0.880 19 R CB 1.598 31.794 30.300 -0.174 0.000 1.077 19 R HN 0.834 nan 8.270 nan 0.000 0.454 20 T N -1.130 113.197 114.554 -0.379 0.000 2.907 20 T HA 0.442 4.793 4.350 0.001 0.000 0.290 20 T C -0.564 173.800 174.700 -0.559 0.000 1.066 20 T CA -0.745 61.164 62.100 -0.318 0.000 1.012 20 T CB 1.111 69.901 68.868 -0.130 0.000 1.184 20 T HN 0.537 nan 8.240 nan 0.000 0.522 21 Y N 0.745 121.033 120.300 -0.019 0.000 2.473 21 Y HA 0.365 4.915 4.550 0.001 0.000 0.345 21 Y C -2.413 173.476 175.900 -0.019 0.000 0.932 21 Y CA -2.154 55.938 58.100 -0.015 0.000 1.124 21 Y CB 0.611 39.060 38.460 -0.018 0.000 1.162 21 Y HN 0.470 nan 8.280 nan 0.000 0.629 22 P HA 0.186 nan 4.420 nan 0.000 0.276 22 P C 0.847 178.175 177.300 0.046 0.000 1.235 22 P CA 0.441 63.563 63.100 0.036 0.000 0.772 22 P CB 1.522 33.227 31.700 0.009 0.000 0.871 23 G N 2.307 111.129 108.800 0.038 0.000 2.295 23 G HA2 -0.283 3.678 3.960 0.001 0.000 0.287 23 G HA3 -0.283 3.678 3.960 0.001 0.000 0.287 23 G C 0.383 175.310 174.900 0.045 0.000 1.055 23 G CA 0.525 45.646 45.100 0.034 0.000 0.922 23 G HN 0.529 nan 8.290 nan 0.000 0.503 24 E N -2.361 117.874 120.200 0.058 0.000 3.496 24 E HA -0.270 4.080 4.350 0.001 0.000 0.300 24 E C 0.363 177.018 176.600 0.093 0.000 0.877 24 E CA 2.059 58.496 56.400 0.062 0.000 1.050 24 E CB -1.667 28.052 29.700 0.033 0.000 1.532 24 E HN 1.319 nan 8.360 nan 0.000 0.447 25 E N 0.191 120.454 120.200 0.105 0.000 2.234 25 E HA 0.463 4.814 4.350 0.001 0.000 0.266 25 E C -0.248 176.405 176.600 0.089 0.000 0.877 25 E CA 0.081 56.540 56.400 0.098 0.000 0.758 25 E CB 1.659 31.395 29.700 0.059 0.000 1.170 25 E HN 0.301 nan 8.360 nan 0.000 0.415 26 S N 4.558 120.306 115.700 0.081 0.000 2.528 26 S HA 0.432 4.902 4.470 0.001 0.000 0.277 26 S C -0.037 174.495 174.600 -0.114 0.000 1.297 26 S CA -0.547 57.578 58.200 -0.126 0.000 1.052 26 S CB 0.500 63.641 63.200 -0.098 0.000 0.917 26 S HN 0.436 nan 8.310 nan 0.000 0.492 27 L N 2.290 123.396 121.223 -0.194 0.000 2.333 27 L HA 0.712 5.053 4.340 0.001 0.000 0.263 27 L C 0.028 176.813 176.870 -0.142 0.000 1.014 27 L CA -0.854 53.917 54.840 -0.114 0.000 0.820 27 L CB 2.670 44.684 42.059 -0.075 0.000 1.352 27 L HN 0.948 nan 8.230 nan 0.000 0.421 28 T N -2.155 112.346 114.554 -0.088 0.000 2.876 28 T HA 0.685 5.036 4.350 0.001 0.000 0.289 28 T C -0.682 173.987 174.700 -0.052 0.000 1.014 28 T CA -0.614 61.439 62.100 -0.078 0.000 0.986 28 T CB 1.605 70.434 68.868 -0.064 0.000 1.021 28 T HN 0.535 nan 8.240 nan 0.000 0.458 29 c N 1.228 119.804 118.600 -0.040 0.000 2.913 29 c HA 0.950 5.521 4.570 0.001 0.000 0.322 29 c C 1.317 175.431 174.090 0.040 0.000 1.292 29 c CA -0.623 55.691 56.329 -0.024 0.000 1.649 29 c CB 1.569 44.034 42.510 -0.076 0.000 2.139 29 c HN 1.285 nan 8.230 nan 0.000 0.475 30 G N -0.132 108.707 108.800 0.065 0.000 2.572 30 G HA2 0.596 4.556 3.960 0.001 0.000 0.261 30 G HA3 0.596 4.556 3.960 0.001 0.000 0.261 30 G C -0.192 174.770 174.900 0.103 0.000 1.197 30 G CA 0.312 45.487 45.100 0.126 0.000 0.870 30 G HN 1.277 nan 8.290 nan 0.000 0.548 31 G N -1.803 107.083 108.800 0.143 0.000 2.660 31 G HA2 0.757 4.718 3.960 0.001 0.000 0.290 31 G HA3 0.757 4.718 3.960 0.001 0.000 0.290 31 G C -1.368 173.637 174.900 0.176 0.000 1.432 31 G CA 0.085 45.264 45.100 0.132 0.000 0.807 31 G HN 1.371 nan 8.290 nan 0.000 0.485 32 A N 0.174 123.093 122.820 0.165 0.000 2.371 32 A HA 0.758 5.078 4.320 0.001 0.000 0.311 32 A C -0.247 177.435 177.584 0.163 0.000 1.068 32 A CA -0.646 51.514 52.037 0.205 0.000 0.744 32 A CB 0.874 19.975 19.000 0.169 0.000 1.239 32 A HN 0.703 nan 8.150 nan 0.000 0.435 33 I N 3.353 124.036 120.570 0.189 0.000 2.517 33 I HA 0.015 4.185 4.170 0.001 0.000 0.285 33 I C 0.732 176.921 176.117 0.121 0.000 1.106 33 I CA 0.209 61.586 61.300 0.127 0.000 1.402 33 I CB 0.662 38.728 38.000 0.110 0.000 1.399 33 I HN 0.689 nan 8.210 nan 0.000 0.535 34 L N 5.167 126.455 121.223 0.109 0.000 2.298 34 L HA 0.114 4.454 4.340 0.001 0.000 0.209 34 L C 0.886 177.819 176.870 0.105 0.000 1.084 34 L CA 0.364 55.258 54.840 0.091 0.000 0.816 34 L CB -0.138 41.972 42.059 0.085 0.000 0.967 34 L HN 0.833 nan 8.230 nan 0.000 0.460 35 S N -2.274 113.502 115.700 0.127 0.000 2.683 35 S HA 0.055 4.526 4.470 0.001 0.000 0.269 35 S C 0.106 174.698 174.600 -0.014 0.000 1.165 35 S CA -0.379 57.876 58.200 0.092 0.000 0.840 35 S CB 0.959 64.275 63.200 0.193 0.000 1.169 35 S HN 0.204 nan 8.310 nan 0.000 0.490 36 Q N -0.405 119.303 119.800 -0.154 0.000 2.364 36 Q HA -0.017 4.323 4.340 0.001 0.000 0.209 36 Q C 0.819 176.513 176.000 -0.511 0.000 0.977 36 Q CA 1.442 57.003 55.803 -0.403 0.000 0.885 36 Q CB -0.474 27.910 28.738 -0.590 0.000 0.941 36 Q HN 0.801 nan 8.270 nan 0.000 0.464 37 W N -0.485 120.713 121.300 -0.170 0.000 2.907 37 W HA 0.357 5.018 4.660 0.001 0.000 0.271 37 W C -0.252 175.858 176.519 -0.681 0.000 1.253 37 W CA -0.807 56.264 57.345 -0.458 0.000 1.501 37 W CB 0.766 29.849 29.460 -0.630 0.000 1.047 37 W HN -0.092 nan 8.180 nan 0.000 0.610 38 F N -0.141 119.907 119.950 0.162 0.000 2.556 38 F HA 0.550 5.078 4.527 0.001 0.000 0.314 38 F C -0.351 175.477 175.800 0.046 0.000 1.106 38 F CA -1.490 56.571 58.000 0.101 0.000 0.911 38 F CB 1.286 40.320 39.000 0.057 0.000 1.190 38 F HN -0.564 nan 8.300 nan 0.000 0.448 39 V N 3.890 123.947 119.914 0.238 0.000 2.604 39 V HA 0.453 4.574 4.120 0.001 0.000 0.305 39 V C -0.985 175.196 176.094 0.144 0.000 1.043 39 V CA -0.786 61.603 62.300 0.149 0.000 0.888 39 V CB 2.187 34.067 31.823 0.095 0.000 0.995 39 V HN 0.564 nan 8.190 nan 0.000 0.429 40 L N 4.545 125.836 121.223 0.113 0.000 2.275 40 L HA 0.786 5.127 4.340 0.001 0.000 0.288 40 L C 0.110 177.034 176.870 0.090 0.000 1.046 40 L CA 1.106 56.003 54.840 0.094 0.000 0.805 40 L CB 1.564 43.669 42.059 0.076 0.000 1.193 40 L HN 0.870 nan 8.230 nan 0.000 0.426 41 T N 3.055 117.653 114.554 0.073 0.000 2.654 41 T HA 0.815 5.166 4.350 0.001 0.000 0.289 41 T C -1.139 173.555 174.700 -0.010 0.000 1.062 41 T CA -0.096 62.025 62.100 0.035 0.000 1.041 41 T CB 1.205 70.084 68.868 0.018 0.000 1.417 41 T HN 0.788 nan 8.240 nan 0.000 0.510 42 A N 0.530 123.299 122.820 -0.085 0.000 2.331 42 A HA 0.699 5.020 4.320 0.001 0.000 0.283 42 A C 1.439 178.874 177.584 -0.249 0.000 1.142 42 A CA 0.253 52.186 52.037 -0.174 0.000 0.812 42 A CB 0.222 19.055 19.000 -0.278 0.000 1.074 42 A HN 1.131 nan 8.150 nan 0.000 0.497 43 A N 1.315 123.962 122.820 -0.289 0.000 1.933 43 A HA -0.113 4.208 4.320 0.001 0.000 0.218 43 A C 1.738 179.023 177.584 -0.498 0.000 1.175 43 A CA 2.109 53.878 52.037 -0.446 0.000 0.628 43 A CB -1.090 17.471 19.000 -0.732 0.000 0.814 43 A HN 1.273 nan 8.150 nan 0.000 0.444 44 H N -1.872 116.941 119.070 -0.429 0.000 2.491 44 H HA -0.072 4.485 4.556 0.001 0.000 0.290 44 H C 1.649 177.063 175.328 0.143 0.000 1.050 44 H CA 1.392 57.364 56.048 -0.126 0.000 1.309 44 H CB -1.123 28.631 29.762 -0.013 0.000 1.392 44 H HN 0.344 nan 8.280 nan 0.000 0.554 45 c N 0.348 118.792 118.600 -0.261 0.000 2.446 45 c HA 0.063 4.634 4.570 0.001 0.000 0.279 45 c C 2.432 176.498 174.090 -0.041 0.000 1.366 45 c CA 0.757 57.011 56.329 -0.126 0.000 1.763 45 c CB -0.488 41.889 42.510 -0.222 0.000 1.929 45 c HN 0.766 nan 8.230 nan 0.000 0.509 46 V N -2.034 117.865 119.914 -0.025 0.000 3.485 46 V HA 0.247 4.368 4.120 0.001 0.000 0.280 46 V C 1.665 177.727 176.094 -0.054 0.000 1.495 46 V CA 0.328 62.600 62.300 -0.046 0.000 1.018 46 V CB -1.277 30.523 31.823 -0.037 0.000 0.818 46 V HN 0.419 nan 8.190 nan 0.000 0.436 47 F N 3.804 123.673 119.950 -0.134 0.000 2.202 47 F HA -0.077 4.451 4.527 0.001 0.000 0.301 47 F C 1.484 177.269 175.800 -0.025 0.000 1.082 47 F CA 1.916 59.860 58.000 -0.093 0.000 1.313 47 F CB -0.583 38.346 39.000 -0.118 0.000 1.024 47 F HN 0.411 nan 8.300 nan 0.000 0.495 48 D N -1.255 118.566 120.400 -0.965 0.000 2.462 48 D HA 0.076 4.717 4.640 0.001 0.000 0.221 48 D C -0.159 175.925 176.300 -0.360 0.000 1.173 48 D CA -0.161 53.401 54.000 -0.731 0.000 0.831 48 D CB -0.414 39.763 40.800 -1.039 0.000 1.001 48 D HN 0.277 nan 8.370 nan 0.000 0.499 49 Q N 0.698 120.346 119.800 -0.253 0.000 2.293 49 Q HA 0.312 4.653 4.340 0.001 0.000 0.261 49 Q C -0.410 175.529 176.000 -0.101 0.000 0.960 49 Q CA -0.755 54.965 55.803 -0.138 0.000 0.882 49 Q CB 2.364 31.045 28.738 -0.096 0.000 1.275 49 Q HN -0.016 nan 8.270 nan 0.000 0.445 50 K N 3.629 123.987 120.400 -0.070 0.000 2.447 50 K HA 0.041 4.362 4.320 0.001 0.000 0.281 50 K C -1.670 174.906 176.600 -0.041 0.000 1.031 50 K CA -1.064 55.189 56.287 -0.057 0.000 1.019 50 K CB 0.472 32.948 32.500 -0.041 0.000 0.918 50 K HN 0.210 nan 8.250 nan 0.000 0.476 51 P HA -0.172 nan 4.420 nan 0.000 0.216 51 P C 0.010 177.310 177.300 -0.000 0.000 1.150 51 P CA 1.230 64.312 63.100 -0.030 0.000 0.843 51 P CB 0.250 31.925 31.700 -0.042 0.000 0.787 52 E N -1.424 118.772 120.200 -0.006 0.000 2.472 52 E HA -0.096 4.255 4.350 0.001 0.000 0.200 52 E C 1.699 178.288 176.600 -0.018 0.000 1.046 52 E CA 1.381 57.774 56.400 -0.011 0.000 0.871 52 E CB -1.099 28.590 29.700 -0.018 0.000 0.806 52 E HN 0.425 nan 8.360 nan 0.000 0.533 53 T N -2.354 112.205 114.554 0.008 0.000 3.065 53 T HA 0.173 4.523 4.350 0.001 0.000 0.252 53 T C 0.809 175.601 174.700 0.153 0.000 1.099 53 T CA -0.195 61.935 62.100 0.051 0.000 1.063 53 T CB -0.063 68.850 68.868 0.076 0.000 0.948 53 T HN -0.052 nan 8.240 nan 0.000 0.506 54 I N 2.223 122.847 120.570 0.090 0.000 2.474 54 I HA 0.411 4.582 4.170 0.001 0.000 0.287 54 I C -0.546 175.623 176.117 0.087 0.000 1.048 54 I CA -0.957 60.394 61.300 0.086 0.000 1.383 54 I CB 1.475 39.498 38.000 0.038 0.000 1.412 54 I HN -0.051 nan 8.210 nan 0.000 0.531 55 V N 6.582 126.549 119.914 0.089 0.000 2.588 55 V HA 0.402 4.523 4.120 0.001 0.000 0.304 55 V C -0.127 176.008 176.094 0.068 0.000 1.042 55 V CA -0.678 61.673 62.300 0.085 0.000 0.877 55 V CB 2.160 34.052 31.823 0.115 0.000 0.996 55 V HN 0.385 nan 8.190 nan 0.000 0.425 56 I N 3.965 124.591 120.570 0.093 0.000 2.312 56 I HA 0.399 4.569 4.170 0.001 0.000 0.290 56 I C 0.092 176.330 176.117 0.202 0.000 1.008 56 I CA -0.085 61.281 61.300 0.110 0.000 1.226 56 I CB 1.233 39.273 38.000 0.065 0.000 1.371 56 I HN 0.767 nan 8.210 nan 0.000 0.468 57 Q N 7.663 127.555 119.800 0.154 0.000 2.290 57 Q HA 0.483 4.823 4.340 0.001 0.000 0.259 57 Q C -1.599 174.537 176.000 0.228 0.000 0.941 57 Q CA -0.505 55.384 55.803 0.143 0.000 0.912 57 Q CB 1.388 30.121 28.738 -0.009 0.000 1.244 57 Q HN 0.614 nan 8.270 nan 0.000 0.441 58 Y N -0.113 120.190 120.300 0.005 0.000 2.638 58 Y HA 0.467 5.017 4.550 0.001 0.000 0.339 58 Y C -0.376 175.536 175.900 0.021 0.000 1.084 58 Y CA -1.248 56.868 58.100 0.027 0.000 1.068 58 Y CB 1.168 39.647 38.460 0.031 0.000 1.294 58 Y HN 0.781 nan 8.280 nan 0.000 0.480 59 E N -0.463 119.786 120.200 0.082 0.000 2.637 59 E HA -0.209 4.142 4.350 0.001 0.000 0.265 59 E C -0.702 175.888 176.600 -0.017 0.000 1.073 59 E CA 0.930 57.319 56.400 -0.017 0.000 0.778 59 E CB -1.324 28.298 29.700 -0.130 0.000 1.362 59 E HN 0.516 nan 8.360 nan 0.000 0.413 60 S N -0.559 115.173 115.700 0.053 0.000 2.498 60 S HA 0.376 4.847 4.470 0.001 0.000 0.317 60 S C 0.811 175.511 174.600 0.167 0.000 1.090 60 S CA -0.381 57.859 58.200 0.067 0.000 1.089 60 S CB 1.573 64.774 63.200 0.002 0.000 0.997 60 S HN 0.146 nan 8.310 nan 0.000 0.470 61 T N 3.468 118.086 114.554 0.107 0.000 3.057 61 T HA 0.219 4.569 4.350 0.001 0.000 0.254 61 T C 0.379 175.169 174.700 0.150 0.000 1.094 61 T CA 0.170 62.334 62.100 0.106 0.000 1.088 61 T CB -0.159 68.733 68.868 0.039 0.000 0.934 61 T HN 0.619 nan 8.240 nan 0.000 0.497 62 N N 0.568 119.350 118.700 0.137 0.000 2.503 62 N HA 0.183 4.923 4.740 0.001 0.000 0.287 62 N C 0.363 175.909 175.510 0.060 0.000 1.096 62 N CA -0.200 52.924 53.050 0.122 0.000 0.936 62 N CB 1.368 39.909 38.487 0.090 0.000 1.570 62 N HN -0.016 nan 8.380 nan 0.000 0.504 63 L N 1.460 122.667 121.223 -0.026 0.000 2.187 63 L HA -0.102 4.239 4.340 0.001 0.000 0.213 63 L C 1.308 178.254 176.870 0.127 0.000 1.100 63 L CA 1.437 56.223 54.840 -0.090 0.000 0.765 63 L CB -0.211 41.721 42.059 -0.210 0.000 0.904 63 L HN 0.570 nan 8.230 nan 0.000 0.437 64 W N 0.048 121.291 121.300 -0.095 0.000 2.678 64 W HA 0.041 4.702 4.660 0.001 0.000 0.282 64 W C 2.547 179.024 176.519 -0.070 0.000 1.137 64 W CA 0.065 57.337 57.345 -0.121 0.000 1.515 64 W CB -0.623 28.726 29.460 -0.186 0.000 1.101 64 W HN 0.072 nan 8.180 nan 0.000 0.564 65 E N -0.594 119.733 120.200 0.212 0.000 2.230 65 E HA -0.094 4.256 4.350 0.001 0.000 0.192 65 E C -0.226 176.414 176.600 0.067 0.000 0.987 65 E CA 0.833 57.306 56.400 0.120 0.000 0.841 65 E CB 0.098 29.866 29.700 0.114 0.000 0.783 65 E HN -0.052 nan 8.360 nan 0.000 0.481 66 D N 0.101 120.538 120.400 0.061 0.000 2.513 66 D HA 0.082 4.722 4.640 0.001 0.000 0.295 66 D C -1.968 174.340 176.300 0.015 0.000 1.202 66 D CA -2.060 51.958 54.000 0.029 0.000 0.849 66 D CB 0.931 41.748 40.800 0.028 0.000 1.116 66 D HN -0.171 nan 8.370 nan 0.000 0.502 67 P HA 0.075 nan 4.420 nan 0.000 0.230 67 P C 1.141 178.402 177.300 -0.064 0.000 1.158 67 P CA 0.959 64.050 63.100 -0.016 0.000 0.769 67 P CB 0.308 32.003 31.700 -0.008 0.000 0.807 68 G N 0.889 109.642 108.800 -0.079 0.000 2.596 68 G HA2 -0.292 3.669 3.960 0.001 0.000 0.304 68 G HA3 -0.292 3.669 3.960 0.001 0.000 0.304 68 G C -0.291 174.472 174.900 -0.227 0.000 1.189 68 G CA 0.423 45.434 45.100 -0.149 0.000 0.986 68 G HN 0.393 nan 8.290 nan 0.000 0.548 69 K N -0.274 119.874 120.400 -0.420 0.000 2.340 69 K HA 0.712 5.033 4.320 0.001 0.000 0.244 69 K C -1.048 175.354 176.600 -0.330 0.000 0.973 69 K CA -0.451 55.532 56.287 -0.507 0.000 0.828 69 K CB 2.137 34.045 32.500 -0.986 0.000 1.226 69 K HN 0.432 nan 8.250 nan 0.000 0.437 70 S N 0.881 116.539 115.700 -0.070 0.000 2.571 70 S HA 0.188 4.658 4.470 0.001 0.000 0.284 70 S C -1.691 173.049 174.600 0.234 0.000 1.128 70 S CA -0.756 57.518 58.200 0.123 0.000 0.970 70 S CB 1.383 64.619 63.200 0.060 0.000 1.039 70 S HN 0.529 nan 8.310 nan 0.000 0.485 71 D N 3.601 124.184 120.400 0.304 0.000 2.460 71 D HA 0.345 4.985 4.640 0.001 0.000 0.232 71 D C -2.123 174.273 176.300 0.161 0.000 1.079 71 D CA -2.002 52.157 54.000 0.265 0.000 0.864 71 D CB 1.570 42.494 40.800 0.207 0.000 1.048 71 D HN 0.155 nan 8.370 nan 0.000 0.523 72 P HA 0.134 nan 4.420 nan 0.000 0.243 72 P C -0.566 176.587 177.300 -0.245 0.000 1.672 72 P CA -0.192 62.843 63.100 -0.108 0.000 1.000 72 P CB -0.502 31.065 31.700 -0.222 0.000 1.562 73 Y N -0.592 119.737 120.300 0.049 0.000 2.617 73 Y HA 0.192 4.742 4.550 0.001 0.000 0.328 73 Y C 0.656 176.586 175.900 0.049 0.000 0.946 73 Y CA -0.767 57.361 58.100 0.047 0.000 1.241 73 Y CB 0.647 39.139 38.460 0.053 0.000 1.226 73 Y HN -0.267 nan 8.280 nan 0.000 0.582 74 V N 1.548 121.542 119.914 0.133 0.000 2.470 74 V HA 0.018 4.139 4.120 0.001 0.000 0.276 74 V C 1.003 177.155 176.094 0.097 0.000 1.040 74 V CA 0.836 63.200 62.300 0.107 0.000 1.008 74 V CB 1.139 33.006 31.823 0.072 0.000 0.990 74 V HN 0.667 nan 8.190 nan 0.000 0.477 75 S N 2.882 118.650 115.700 0.113 0.000 2.497 75 S HA 0.193 4.663 4.470 0.001 0.000 0.221 75 S C 0.348 175.020 174.600 0.121 0.000 1.037 75 S CA -0.004 58.260 58.200 0.107 0.000 0.920 75 S CB 0.082 63.347 63.200 0.108 0.000 0.800 75 S HN 0.831 nan 8.310 nan 0.000 0.505 76 H N -0.618 118.442 119.070 -0.015 0.000 3.046 76 H HA 0.652 5.209 4.556 0.001 0.000 0.363 76 H C -2.013 173.245 175.328 -0.117 0.000 1.203 76 H CA -0.545 55.426 56.048 -0.129 0.000 1.169 76 H CB 2.094 31.696 29.762 -0.267 0.000 1.851 76 H HN 0.046 nan 8.280 nan 0.000 0.546 77 V N 4.694 124.277 119.914 -0.552 0.000 2.378 77 V HA 0.264 4.385 4.120 0.001 0.000 0.288 77 V C -1.006 174.935 176.094 -0.253 0.000 1.016 77 V CA -0.598 61.560 62.300 -0.236 0.000 0.840 77 V CB 0.736 32.459 31.823 -0.165 0.000 0.994 77 V HN 0.637 nan 8.190 nan 0.000 0.431 78 Y N 5.355 125.790 120.300 0.226 0.000 2.328 78 Y HA 0.664 5.215 4.550 0.001 0.000 0.337 78 Y C 0.152 176.297 175.900 0.410 0.000 1.008 78 Y CA -0.451 57.859 58.100 0.349 0.000 1.129 78 Y CB 1.291 39.954 38.460 0.337 0.000 1.185 78 Y HN 0.444 nan 8.280 nan 0.000 0.476 79 L N 1.789 123.287 121.223 0.458 0.000 2.319 79 L HA 0.601 4.942 4.340 0.001 0.000 0.267 79 L C 0.033 176.936 176.870 0.055 0.000 1.011 79 L CA -0.941 54.056 54.840 0.261 0.000 0.818 79 L CB 2.011 44.158 42.059 0.146 0.000 1.316 79 L HN 0.461 nan 8.230 nan 0.000 0.432 80 S N 1.323 116.861 115.700 -0.270 0.000 2.150 80 S HA 0.427 4.897 4.470 0.001 0.000 0.171 80 S C -0.348 174.267 174.600 0.024 0.000 1.620 80 S CA -0.474 57.448 58.200 -0.463 0.000 1.190 80 S CB -0.584 61.899 63.200 -1.195 0.000 1.102 80 S HN 0.522 nan 8.310 nan 0.000 0.464 81 F N 1.079 120.993 119.950 -0.060 0.000 3.027 81 F HA -0.226 4.302 4.527 0.001 0.000 0.276 81 F C 0.097 175.906 175.800 0.014 0.000 0.967 81 F CA 0.284 58.276 58.000 -0.013 0.000 0.929 81 F CB -2.356 36.625 39.000 -0.032 0.000 0.873 81 F HN 0.690 nan 8.300 nan 0.000 0.787 82 Y N 2.894 123.205 120.300 0.018 0.000 2.620 82 Y HA 0.368 4.919 4.550 0.001 0.000 0.330 82 Y C 0.609 176.476 175.900 -0.055 0.000 1.186 82 Y CA -0.655 57.423 58.100 -0.036 0.000 1.467 82 Y CB 0.450 38.854 38.460 -0.093 0.000 1.262 82 Y HN 0.031 nan 8.280 nan 0.000 0.550 83 R N 6.750 126.778 120.500 -0.786 0.000 2.275 83 R HA 0.103 4.443 4.340 0.001 0.000 0.326 83 R C 0.864 176.562 176.300 -1.003 0.000 0.973 83 R CA -0.458 55.250 56.100 -0.654 0.000 0.854 83 R CB 1.201 31.324 30.300 -0.295 0.000 1.156 83 R HN 0.947 nan 8.270 nan 0.000 0.487 84 Q N 1.201 120.485 119.800 -0.860 0.000 2.077 84 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 84 Q C 1.580 177.394 176.000 -0.309 0.000 0.989 84 Q CA 2.476 57.905 55.803 -0.624 0.000 0.853 84 Q CB 0.292 28.866 28.738 -0.273 0.000 0.907 84 Q HN 0.548 nan 8.270 nan 0.000 0.418 85 E N -0.905 119.169 120.200 -0.211 0.000 2.110 85 E HA -0.141 4.210 4.350 0.001 0.000 0.193 85 E C 1.733 178.300 176.600 -0.055 0.000 0.988 85 E CA 1.720 58.059 56.400 -0.100 0.000 0.804 85 E CB -0.296 29.352 29.700 -0.085 0.000 0.745 85 E HN 0.807 nan 8.360 nan 0.000 0.458 86 T N -3.375 111.135 114.554 -0.072 0.000 2.985 86 T HA 0.258 4.608 4.350 0.001 0.000 0.254 86 T C 1.258 176.053 174.700 0.158 0.000 1.021 86 T CA 0.415 62.560 62.100 0.075 0.000 0.957 86 T CB -0.131 68.776 68.868 0.066 0.000 1.047 86 T HN 0.306 nan 8.240 nan 0.000 0.511 87 M N 0.920 120.496 119.600 -0.040 0.000 2.576 87 M HA -0.158 4.323 4.480 0.001 0.000 0.200 87 M C 0.001 176.391 176.300 0.150 0.000 0.487 87 M CA 0.438 55.750 55.300 0.020 0.000 0.553 87 M CB -1.745 30.837 32.600 -0.032 0.000 2.042 87 M HN 0.543 nan 8.290 nan 0.000 0.758 88 E N 1.790 122.054 120.200 0.108 0.000 2.392 88 E HA 0.055 4.405 4.350 0.001 0.000 0.264 88 E C 0.495 177.203 176.600 0.179 0.000 1.024 88 E CA -0.017 56.502 56.400 0.197 0.000 0.903 88 E CB 0.471 30.285 29.700 0.190 0.000 0.963 88 E HN 0.360 nan 8.360 nan 0.000 0.432 89 N N 3.410 122.251 118.700 0.235 0.000 2.727 89 N HA -0.197 4.543 4.740 0.001 0.000 0.251 89 N C -1.147 174.471 175.510 0.179 0.000 1.040 89 N CA 0.848 54.020 53.050 0.204 0.000 0.712 89 N CB -0.967 37.651 38.487 0.219 0.000 0.912 89 N HN 0.506 nan 8.380 nan 0.000 0.545 90 D N 1.115 121.607 120.400 0.153 0.000 2.713 90 D HA 0.388 5.028 4.640 0.001 0.000 0.229 90 D C 0.038 176.300 176.300 -0.063 0.000 1.136 90 D CA 0.048 54.110 54.000 0.104 0.000 1.010 90 D CB -0.263 40.622 40.800 0.142 0.000 1.084 90 D HN 0.528 nan 8.370 nan 0.000 0.495 91 I N 0.465 120.961 120.570 -0.123 0.000 2.752 91 I HA 0.643 4.813 4.170 0.001 0.000 0.295 91 I C -1.802 174.337 176.117 0.038 0.000 1.219 91 I CA -0.617 60.622 61.300 -0.100 0.000 1.030 91 I CB 1.776 39.606 38.000 -0.282 0.000 1.259 91 I HN 0.152 nan 8.210 nan 0.000 0.423 92 A N 7.315 130.216 122.820 0.136 0.000 2.574 92 A HA 0.772 5.092 4.320 0.001 0.000 0.297 92 A C -1.655 176.068 177.584 0.232 0.000 1.062 92 A CA -0.470 51.712 52.037 0.242 0.000 0.686 92 A CB 1.478 20.537 19.000 0.098 0.000 1.285 92 A HN 0.578 nan 8.150 nan 0.000 0.403 93 I N 1.998 122.738 120.570 0.284 0.000 2.378 93 I HA 0.346 4.516 4.170 0.001 0.000 0.291 93 I C -0.741 175.579 176.117 0.339 0.000 0.992 93 I CA -0.412 61.017 61.300 0.216 0.000 1.154 93 I CB 1.558 39.559 38.000 0.001 0.000 1.315 93 I HN 0.483 nan 8.210 nan 0.000 0.448 94 L N 6.220 127.614 121.223 0.284 0.000 2.275 94 L HA 0.444 4.785 4.340 0.001 0.000 0.288 94 L C 0.142 177.213 176.870 0.335 0.000 1.046 94 L CA -0.370 54.624 54.840 0.256 0.000 0.805 94 L CB 1.167 43.313 42.059 0.146 0.000 1.193 94 L HN 0.620 nan 8.230 nan 0.000 0.426 95 E N 3.744 124.149 120.200 0.343 0.000 2.216 95 E HA 0.534 4.885 4.350 0.001 0.000 0.279 95 E C -1.338 175.311 176.600 0.082 0.000 0.997 95 E CA -0.679 55.838 56.400 0.194 0.000 0.817 95 E CB 1.373 31.308 29.700 0.390 0.000 1.096 95 E HN 0.469 nan 8.360 nan 0.000 0.393 96 L N 3.156 124.383 121.223 0.005 0.000 2.325 96 L HA 0.249 4.590 4.340 0.001 0.000 0.278 96 L C 1.177 178.171 176.870 0.206 0.000 1.023 96 L CA -0.350 54.566 54.840 0.126 0.000 0.811 96 L CB 1.842 43.962 42.059 0.102 0.000 1.249 96 L HN 0.697 nan 8.230 nan 0.000 0.431 97 S N 1.061 116.880 115.700 0.197 0.000 2.458 97 S HA 0.096 4.567 4.470 0.001 0.000 0.223 97 S C 0.848 175.570 174.600 0.204 0.000 1.019 97 S CA 0.011 58.306 58.200 0.159 0.000 0.937 97 S CB 0.179 63.453 63.200 0.123 0.000 0.788 97 S HN 0.563 nan 8.310 nan 0.000 0.511 98 R N 2.655 123.201 120.500 0.077 0.000 2.437 98 R HA 0.480 4.821 4.340 0.001 0.000 0.310 98 R C -3.264 172.958 176.300 -0.130 0.000 0.955 98 R CA -2.300 53.718 56.100 -0.137 0.000 0.851 98 R CB 1.495 31.367 30.300 -0.713 0.000 1.161 98 R HN 0.171 nan 8.270 nan 0.000 0.446 99 P HA 0.133 nan 4.420 nan 0.000 0.274 99 P C -0.129 176.929 177.300 -0.404 0.000 1.231 99 P CA -0.350 62.307 63.100 -0.738 0.000 0.790 99 P CB 0.870 31.765 31.700 -1.342 0.000 0.951 100 L N 1.962 122.934 121.223 -0.419 0.000 2.490 100 L HA 0.068 4.409 4.340 0.001 0.000 0.274 100 L C 1.318 178.065 176.870 -0.204 0.000 1.201 100 L CA 0.272 54.878 54.840 -0.391 0.000 0.869 100 L CB -0.358 41.317 42.059 -0.640 0.000 1.123 100 L HN 0.240 nan 8.230 nan 0.000 0.484 101 K N 5.116 125.554 120.400 0.063 0.000 2.155 101 K HA 0.270 4.591 4.320 0.001 0.000 0.240 101 K C -0.615 176.062 176.600 0.128 0.000 1.193 101 K CA -0.129 56.205 56.287 0.079 0.000 1.104 101 K CB -0.151 32.417 32.500 0.113 0.000 1.558 101 K HN 0.447 nan 8.250 nan 0.000 0.313 102 L N 2.810 124.045 121.223 0.020 0.000 2.455 102 L HA -0.007 4.333 4.340 0.001 0.000 0.272 102 L C 1.149 178.039 176.870 0.034 0.000 1.174 102 L CA -0.081 54.782 54.840 0.039 0.000 0.869 102 L CB 0.287 42.334 42.059 -0.020 0.000 1.130 102 L HN 0.550 nan 8.230 nan 0.000 0.474 103 D N 0.641 121.071 120.400 0.050 0.000 2.398 103 D HA 0.078 4.719 4.640 0.001 0.000 0.210 103 D C 1.240 177.554 176.300 0.024 0.000 1.094 103 D CA 0.390 54.406 54.000 0.028 0.000 0.839 103 D CB 0.647 41.461 40.800 0.023 0.000 0.963 103 D HN 0.715 nan 8.370 nan 0.000 0.506 104 G N 0.438 109.258 108.800 0.032 0.000 2.166 104 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 104 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 104 G C 0.609 175.526 174.900 0.029 0.000 0.986 104 G CA 1.114 46.235 45.100 0.034 0.000 0.683 104 G HN 0.454 nan 8.290 nan 0.000 0.527 105 L N -2.126 119.109 121.223 0.021 0.000 2.920 105 L HA 0.377 4.718 4.340 0.001 0.000 0.168 105 L C 2.417 179.279 176.870 -0.012 0.000 1.141 105 L CA 0.478 55.320 54.840 0.004 0.000 0.859 105 L CB -0.403 41.656 42.059 0.000 0.000 1.398 105 L HN 0.006 nan 8.230 nan 0.000 0.517 106 K N 0.365 120.763 120.400 -0.004 0.000 2.305 106 K HA 0.099 4.420 4.320 0.001 0.000 0.199 106 K C 0.092 176.704 176.600 0.020 0.000 1.047 106 K CA 0.576 56.856 56.287 -0.012 0.000 0.976 106 K CB 0.340 32.832 32.500 -0.014 0.000 0.765 106 K HN 0.335 nan 8.250 nan 0.000 0.474 107 S N 0.820 116.558 115.700 0.063 0.000 2.672 107 S HA 0.497 4.968 4.470 0.001 0.000 0.291 107 S C -0.978 173.676 174.600 0.089 0.000 1.145 107 S CA -0.980 57.290 58.200 0.117 0.000 1.013 107 S CB 2.079 65.438 63.200 0.264 0.000 1.017 107 S HN 0.072 nan 8.310 nan 0.000 0.487 108 K N 2.114 122.578 120.400 0.107 0.000 2.542 108 K HA 0.574 4.895 4.320 0.001 0.000 0.259 108 K C -3.327 173.398 176.600 0.208 0.000 0.932 108 K CA -1.932 54.436 56.287 0.135 0.000 0.820 108 K CB 2.122 34.709 32.500 0.146 0.000 1.345 108 K HN 0.334 nan 8.250 nan 0.000 0.432 109 P HA 0.133 nan 4.420 nan 0.000 0.275 109 P C -1.224 176.177 177.300 0.168 0.000 1.228 109 P CA -0.364 62.826 63.100 0.151 0.000 0.786 109 P CB 1.101 32.849 31.700 0.080 0.000 0.927 110 A N 2.345 125.222 122.820 0.093 0.000 2.351 110 A HA 0.367 4.688 4.320 0.001 0.000 0.257 110 A C 0.190 177.684 177.584 -0.150 0.000 1.087 110 A CA -0.267 51.662 52.037 -0.181 0.000 0.798 110 A CB 0.116 18.861 19.000 -0.426 0.000 1.033 110 A HN 0.339 nan 8.150 nan 0.000 0.488 111 K N 0.838 121.106 120.400 -0.219 0.000 2.174 111 K HA 0.463 4.783 4.320 0.001 0.000 0.275 111 K C -0.233 176.268 176.600 -0.166 0.000 1.015 111 K CA -0.326 55.868 56.287 -0.156 0.000 0.933 111 K CB 1.085 33.493 32.500 -0.153 0.000 1.025 111 K HN 0.542 nan 8.250 nan 0.000 0.463 112 L N 4.116 125.270 121.223 -0.115 0.000 2.350 112 L HA 0.396 4.737 4.340 0.001 0.000 0.275 112 L C -1.507 175.289 176.870 -0.122 0.000 1.099 112 L CA -1.893 52.890 54.840 -0.095 0.000 0.808 112 L CB 1.128 43.153 42.059 -0.056 0.000 1.149 112 L HN 0.581 nan 8.230 nan 0.000 0.442 113 P HA 0.152 nan 4.420 nan 0.000 0.277 113 P C -1.139 176.110 177.300 -0.085 0.000 1.271 113 P CA -0.645 62.343 63.100 -0.187 0.000 0.795 113 P CB 0.623 32.246 31.700 -0.129 0.000 1.101 114 D N -0.085 120.262 120.400 -0.089 0.000 2.400 114 D HA 0.079 4.720 4.640 0.001 0.000 0.238 114 D C 0.630 176.981 176.300 0.085 0.000 1.157 114 D CA 0.013 54.020 54.000 0.012 0.000 0.889 114 D CB 0.154 40.980 40.800 0.043 0.000 1.199 114 D HN 0.177 nan 8.370 nan 0.000 0.436 115 I N 2.330 122.938 120.570 0.064 0.000 2.906 115 I HA -0.183 3.988 4.170 0.001 0.000 0.301 115 I C 1.116 177.284 176.117 0.085 0.000 1.221 115 I CA 0.900 62.241 61.300 0.068 0.000 1.435 115 I CB -0.329 37.696 38.000 0.041 0.000 1.345 115 I HN 0.492 nan 8.210 nan 0.000 0.558 116 E N 3.831 124.079 120.200 0.081 0.000 2.971 116 E HA -0.299 4.051 4.350 0.001 0.000 0.278 116 E C -0.208 176.436 176.600 0.073 0.000 1.009 116 E CA 0.531 56.964 56.400 0.055 0.000 0.862 116 E CB -1.828 27.880 29.700 0.013 0.000 1.436 116 E HN 0.529 nan 8.360 nan 0.000 0.434 117 F N 1.579 121.523 119.950 -0.009 0.000 2.578 117 F HA 0.117 4.644 4.527 0.001 0.000 0.381 117 F C 0.972 176.745 175.800 -0.046 0.000 1.069 117 F CA 0.387 58.367 58.000 -0.032 0.000 1.231 117 F CB 0.433 39.408 39.000 -0.041 0.000 1.086 117 F HN -0.073 nan 8.300 nan 0.000 0.564 118 R N 8.632 128.583 120.500 -0.916 0.000 2.360 118 R HA 0.440 4.780 4.340 0.001 0.000 0.318 118 R C -2.728 172.880 176.300 -1.154 0.000 0.950 118 R CA -2.191 53.461 56.100 -0.747 0.000 0.837 118 R CB 1.149 31.215 30.300 -0.390 0.000 1.165 118 R HN 0.396 nan 8.270 nan 0.000 0.458 119 P HA 0.069 nan 4.420 nan 0.000 0.267 119 P C -0.670 176.358 177.300 -0.453 0.000 1.205 119 P CA 0.096 62.813 63.100 -0.639 0.000 0.765 119 P CB 0.580 31.891 31.700 -0.648 0.000 0.828 120 K N 2.637 122.863 120.400 -0.290 0.000 2.436 120 K HA 0.176 4.496 4.320 0.001 0.000 0.275 120 K C 0.535 177.054 176.600 -0.135 0.000 0.999 120 K CA -0.052 56.123 56.287 -0.186 0.000 0.980 120 K CB -0.969 31.465 32.500 -0.110 0.000 0.919 120 K HN 0.528 nan 8.250 nan 0.000 0.484 121 T N 1.636 116.131 114.554 -0.098 0.000 2.867 121 T HA 0.421 4.771 4.350 0.001 0.000 0.297 121 T C 1.613 176.294 174.700 -0.032 0.000 0.989 121 T CA 1.253 63.324 62.100 -0.050 0.000 1.159 121 T CB 0.299 69.148 68.868 -0.032 0.000 0.928 121 T HN 1.612 nan 8.240 nan 0.000 0.538 122 G N 2.910 111.702 108.800 -0.013 0.000 2.234 122 G HA2 -0.279 3.681 3.960 0.001 0.000 0.235 122 G HA3 -0.279 3.681 3.960 0.001 0.000 0.235 122 G C 0.465 175.360 174.900 -0.007 0.000 0.997 122 G CA 0.086 45.184 45.100 -0.004 0.000 0.623 122 G HN 1.145 nan 8.290 nan 0.000 0.514 123 S N 0.394 116.080 115.700 -0.024 0.000 2.632 123 S HA 0.605 5.075 4.470 0.001 0.000 0.267 123 S C -0.446 174.145 174.600 -0.016 0.000 1.276 123 S CA -0.161 58.026 58.200 -0.023 0.000 0.998 123 S CB 1.844 65.022 63.200 -0.037 0.000 0.953 123 S HN 0.154 nan 8.310 nan 0.000 0.547 124 D N 0.599 120.995 120.400 -0.007 0.000 2.210 124 D HA 0.525 5.165 4.640 0.001 0.000 0.249 124 D C -0.205 176.087 176.300 -0.013 0.000 1.062 124 D CA -0.335 53.666 54.000 0.002 0.000 0.891 124 D CB 1.658 42.467 40.800 0.014 0.000 1.186 124 D HN 0.611 nan 8.370 nan 0.000 0.432 125 V N -0.284 119.622 119.914 -0.013 0.000 2.680 125 V HA 0.607 4.727 4.120 0.001 0.000 0.309 125 V C -0.714 175.377 176.094 -0.004 0.000 1.052 125 V CA -1.110 61.171 62.300 -0.032 0.000 0.908 125 V CB 1.823 33.596 31.823 -0.083 0.000 1.001 125 V HN 0.305 nan 8.190 nan 0.000 0.431 126 L N 4.649 125.885 121.223 0.022 0.000 2.262 126 L HA 0.707 5.048 4.340 0.001 0.000 0.288 126 L C -0.279 176.645 176.870 0.090 0.000 1.035 126 L CA -0.121 54.759 54.840 0.068 0.000 0.820 126 L CB 1.327 43.450 42.059 0.107 0.000 1.204 126 L HN 0.794 nan 8.230 nan 0.000 0.424 127 V N 5.563 125.534 119.914 0.095 0.000 2.481 127 V HA 0.840 4.961 4.120 0.001 0.000 0.286 127 V C -0.225 175.939 176.094 0.116 0.000 1.042 127 V CA 0.277 62.664 62.300 0.144 0.000 0.928 127 V CB 1.814 33.781 31.823 0.240 0.000 0.986 127 V HN 1.019 nan 8.190 nan 0.000 0.462 128 S N 4.413 120.181 115.700 0.113 0.000 2.549 128 S HA 1.030 5.501 4.470 0.001 0.000 0.280 128 S C -0.310 174.251 174.600 -0.064 0.000 1.109 128 S CA -0.031 58.170 58.200 0.002 0.000 0.905 128 S CB 1.871 65.059 63.200 -0.019 0.000 1.081 128 S HN 1.871 nan 8.310 nan 0.000 0.477 129 G N 0.354 109.003 108.800 -0.253 0.000 2.323 129 G HA2 0.389 4.349 3.960 0.001 0.000 0.291 129 G HA3 0.389 4.349 3.960 0.001 0.000 0.291 129 G C -1.375 173.208 174.900 -0.528 0.000 1.278 129 G CA -0.561 44.319 45.100 -0.367 0.000 0.860 129 G HN 0.650 nan 8.290 nan 0.000 0.504 130 Y N 0.754 121.033 120.300 -0.034 0.000 2.471 130 Y HA 0.485 5.036 4.550 0.001 0.000 0.249 130 Y C 1.750 177.570 175.900 -0.133 0.000 1.116 130 Y CA 0.752 58.804 58.100 -0.079 0.000 1.240 130 Y CB 0.879 39.296 38.460 -0.071 0.000 1.251 130 Y HN 1.669 nan 8.280 nan 0.000 0.527 131 G N 0.770 109.571 108.800 0.003 0.000 2.598 131 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 131 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 131 G C -0.911 173.926 174.900 -0.105 0.000 1.302 131 G CA -0.337 44.719 45.100 -0.073 0.000 0.903 131 G HN 0.116 nan 8.290 nan 0.000 0.575 132 D N 1.026 121.336 120.400 -0.151 0.000 2.389 132 D HA 0.437 5.078 4.640 0.001 0.000 0.247 132 D C 1.350 177.525 176.300 -0.207 0.000 1.128 132 D CA 0.828 54.737 54.000 -0.152 0.000 0.884 132 D CB 1.044 41.764 40.800 -0.132 0.000 1.194 132 D HN 0.856 nan 8.370 nan 0.000 0.441 133 G N 0.508 109.236 108.800 -0.119 0.000 2.887 133 G HA2 -0.141 3.820 3.960 0.001 0.000 0.211 133 G HA3 -0.141 3.820 3.960 0.001 0.000 0.211 133 G C 0.877 175.844 174.900 0.111 0.000 1.152 133 G CA -0.103 44.969 45.100 -0.047 0.000 0.769 133 G HN 0.367 nan 8.290 nan 0.000 0.541 134 Q N 1.412 121.241 119.800 0.049 0.000 2.414 134 Q HA 0.329 4.669 4.340 0.001 0.000 0.286 134 Q C 0.471 176.534 176.000 0.106 0.000 0.941 134 Q CA 0.179 56.044 55.803 0.103 0.000 0.951 134 Q CB -0.775 27.998 28.738 0.058 0.000 1.188 134 Q HN 0.681 nan 8.270 nan 0.000 0.418 135 T N -3.459 111.168 114.554 0.122 0.000 2.942 135 T HA 0.553 4.903 4.350 0.001 0.000 0.289 135 T C 1.017 175.896 174.700 0.298 0.000 1.044 135 T CA -0.829 61.337 62.100 0.109 0.000 1.023 135 T CB 1.513 70.350 68.868 -0.052 0.000 1.123 135 T HN 0.259 nan 8.240 nan 0.000 0.512 136 M N 0.148 119.896 119.600 0.247 0.000 2.510 136 M HA 0.167 4.647 4.480 0.001 0.000 0.256 136 M C 0.431 176.951 176.300 0.366 0.000 1.132 136 M CA 0.188 55.697 55.300 0.348 0.000 1.105 136 M CB 0.308 33.029 32.600 0.203 0.000 1.375 136 M HN 0.625 nan 8.290 nan 0.000 0.477 137 D N 0.907 121.428 120.400 0.202 0.000 2.312 137 D HA 0.120 4.760 4.640 0.001 0.000 0.252 137 D C -1.935 174.436 176.300 0.117 0.000 1.150 137 D CA -1.809 52.282 54.000 0.150 0.000 0.870 137 D CB 1.703 42.540 40.800 0.061 0.000 1.153 137 D HN -0.088 nan 8.370 nan 0.000 0.457 138 P HA -0.127 nan 4.420 nan 0.000 0.216 138 P C 0.967 178.291 177.300 0.040 0.000 1.150 138 P CA 1.372 64.552 63.100 0.135 0.000 0.837 138 P CB 0.332 32.191 31.700 0.265 0.000 0.786 139 K N -0.651 119.772 120.400 0.039 0.000 2.147 139 K HA -0.135 4.186 4.320 0.001 0.000 0.205 139 K C 1.416 177.983 176.600 -0.055 0.000 1.049 139 K CA 1.224 57.513 56.287 0.003 0.000 0.936 139 K CB -0.541 31.965 32.500 0.009 0.000 0.722 139 K HN 0.145 nan 8.250 nan 0.000 0.446 140 D N 0.228 120.560 120.400 -0.113 0.000 2.309 140 D HA -0.105 4.536 4.640 0.001 0.000 0.212 140 D C 0.885 176.924 176.300 -0.437 0.000 0.968 140 D CA 1.201 55.042 54.000 -0.265 0.000 0.882 140 D CB -0.049 40.544 40.800 -0.345 0.000 0.918 140 D HN 0.387 nan 8.370 nan 0.000 0.503 141 H N -0.254 118.638 119.070 -0.297 0.000 2.520 141 H HA 0.157 4.714 4.556 0.001 0.000 0.284 141 H C -0.170 175.117 175.328 -0.067 0.000 1.037 141 H CA -0.342 55.522 56.048 -0.308 0.000 1.168 141 H CB 0.287 29.599 29.762 -0.749 0.000 1.497 141 H HN -0.088 nan 8.280 nan 0.000 0.547 142 D N 1.011 121.435 120.400 0.039 0.000 2.399 142 D HA -0.005 4.635 4.640 0.001 0.000 0.241 142 D C 0.263 176.616 176.300 0.089 0.000 1.133 142 D CA -0.376 53.667 54.000 0.072 0.000 0.890 142 D CB 1.144 41.951 40.800 0.011 0.000 1.201 142 D HN 0.119 nan 8.370 nan 0.000 0.432 143 L N 2.422 123.683 121.223 0.064 0.000 2.462 143 L HA 0.077 4.418 4.340 0.001 0.000 0.272 143 L C -0.103 176.656 176.870 -0.185 0.000 1.166 143 L CA 0.657 55.348 54.840 -0.247 0.000 0.880 143 L CB -0.058 41.887 42.059 -0.189 0.000 1.142 143 L HN 0.216 nan 8.230 nan 0.000 0.473 144 K N 3.246 123.504 120.400 -0.236 0.000 2.328 144 K HA 0.757 5.078 4.320 0.001 0.000 0.246 144 K C -0.904 175.625 176.600 -0.117 0.000 0.955 144 K CA -0.685 55.525 56.287 -0.130 0.000 0.817 144 K CB 1.998 34.444 32.500 -0.090 0.000 1.208 144 K HN 0.724 nan 8.250 nan 0.000 0.432 145 S N -0.133 115.532 115.700 -0.059 0.000 2.595 145 S HA 0.883 5.354 4.470 0.001 0.000 0.281 145 S C -1.399 173.208 174.600 0.012 0.000 1.117 145 S CA -0.938 57.250 58.200 -0.019 0.000 0.873 145 S CB 2.102 65.292 63.200 -0.016 0.000 1.108 145 S HN 0.689 nan 8.310 nan 0.000 0.477 146 A N 1.543 124.388 122.820 0.042 0.000 2.488 146 A HA 0.693 5.013 4.320 0.001 0.000 0.298 146 A C -1.208 176.415 177.584 0.064 0.000 1.044 146 A CA -0.763 51.306 52.037 0.053 0.000 0.693 146 A CB 1.560 20.601 19.000 0.068 0.000 1.272 146 A HN 0.683 nan 8.150 nan 0.000 0.402 147 Q N 2.132 121.965 119.800 0.055 0.000 2.337 147 Q HA 0.423 4.763 4.340 0.001 0.000 0.255 147 Q C -0.790 175.247 176.000 0.063 0.000 0.997 147 Q CA 0.206 56.040 55.803 0.052 0.000 0.925 147 Q CB 1.050 29.812 28.738 0.041 0.000 1.212 147 Q HN 0.647 nan 8.270 nan 0.000 0.436 148 L N 1.400 122.666 121.223 0.071 0.000 2.334 148 L HA 0.518 4.858 4.340 0.001 0.000 0.272 148 L C 0.307 177.225 176.870 0.079 0.000 1.020 148 L CA -0.806 54.093 54.840 0.098 0.000 0.812 148 L CB 1.594 43.750 42.059 0.162 0.000 1.264 148 L HN 0.351 nan 8.230 nan 0.000 0.439 149 T N 1.348 115.955 114.554 0.087 0.000 2.744 149 T HA 0.285 4.636 4.350 0.001 0.000 0.291 149 T C 0.124 174.883 174.700 0.098 0.000 0.957 149 T CA -0.474 61.667 62.100 0.069 0.000 1.002 149 T CB 1.390 70.291 68.868 0.055 0.000 0.919 149 T HN 0.210 nan 8.240 nan 0.000 0.468 150 V N 5.195 125.156 119.914 0.078 0.000 2.540 150 V HA 0.152 4.272 4.120 0.001 0.000 0.297 150 V C 0.789 176.937 176.094 0.090 0.000 1.024 150 V CA -0.111 62.255 62.300 0.110 0.000 1.105 150 V CB -0.116 31.709 31.823 0.004 0.000 0.938 150 V HN 0.762 nan 8.190 nan 0.000 0.482 151 V N 1.707 121.697 119.914 0.126 0.000 3.096 151 V HA 0.609 4.729 4.120 0.001 0.000 0.319 151 V C -0.048 176.091 176.094 0.075 0.000 1.103 151 V CA -1.210 61.142 62.300 0.087 0.000 1.016 151 V CB 1.769 33.646 31.823 0.091 0.000 1.090 151 V HN 0.742 nan 8.190 nan 0.000 0.449 152 D N 0.522 120.949 120.400 0.046 0.000 2.450 152 D HA 0.082 4.722 4.640 0.001 0.000 0.247 152 D C 0.698 177.017 176.300 0.032 0.000 1.162 152 D CA -0.056 53.961 54.000 0.029 0.000 0.879 152 D CB 1.211 42.020 40.800 0.014 0.000 1.163 152 D HN 0.668 nan 8.370 nan 0.000 0.472 153 L N 4.106 125.344 121.223 0.024 0.000 2.017 153 L HA -0.105 4.236 4.340 0.001 0.000 0.208 153 L C 1.362 178.221 176.870 -0.018 0.000 1.073 153 L CA 1.840 56.686 54.840 0.010 0.000 0.745 153 L CB -0.549 41.514 42.059 0.008 0.000 0.894 153 L HN 0.519 nan 8.230 nan 0.000 0.432 154 D N -0.541 119.848 120.400 -0.018 0.000 2.144 154 D HA -0.232 4.409 4.640 0.001 0.000 0.199 154 D C 2.065 178.358 176.300 -0.013 0.000 0.984 154 D CA 1.399 55.385 54.000 -0.024 0.000 0.834 154 D CB -0.011 40.777 40.800 -0.020 0.000 0.955 154 D HN 0.589 nan 8.370 nan 0.000 0.465 155 E N 0.009 120.208 120.200 -0.000 0.000 2.077 155 E HA -0.193 4.157 4.350 0.001 0.000 0.193 155 E C 2.082 178.696 176.600 0.023 0.000 0.989 155 E CA 1.063 57.468 56.400 0.010 0.000 0.800 155 E CB -0.160 29.549 29.700 0.015 0.000 0.746 155 E HN 0.250 nan 8.360 nan 0.000 0.452 156 c N 0.844 119.462 118.600 0.031 0.000 2.440 156 c HA 0.024 4.595 4.570 0.001 0.000 0.278 156 c C 2.723 176.854 174.090 0.068 0.000 1.295 156 c CA 0.714 57.082 56.329 0.065 0.000 1.738 156 c CB -1.029 41.507 42.510 0.044 0.000 1.987 156 c HN 0.421 nan 8.230 nan 0.000 0.492 157 R N -0.203 120.286 120.500 -0.019 0.000 2.096 157 R HA -0.127 4.214 4.340 0.001 0.000 0.235 157 R C 2.478 178.777 176.300 -0.001 0.000 1.127 157 R CA 1.909 57.975 56.100 -0.056 0.000 0.968 157 R CB -0.986 29.247 30.300 -0.111 0.000 0.861 157 R HN 0.661 nan 8.270 nan 0.000 0.440 158 T N 0.640 115.195 114.554 0.002 0.000 2.867 158 T HA -0.110 4.241 4.350 0.001 0.000 0.268 158 T C 1.655 176.357 174.700 0.003 0.000 1.057 158 T CA 1.302 63.402 62.100 -0.000 0.000 1.136 158 T CB 0.076 68.940 68.868 -0.006 0.000 0.874 158 T HN 0.185 nan 8.240 nan 0.000 0.466 159 K N -0.690 119.722 120.400 0.020 0.000 2.148 159 K HA -0.036 4.284 4.320 0.001 0.000 0.204 159 K C 1.793 178.340 176.600 -0.088 0.000 1.050 159 K CA 1.243 57.515 56.287 -0.024 0.000 0.942 159 K CB -0.185 32.307 32.500 -0.013 0.000 0.724 159 K HN 0.441 nan 8.250 nan 0.000 0.446 160 Y N 0.552 120.775 120.300 -0.128 0.000 2.561 160 Y HA -0.046 4.504 4.550 0.001 0.000 0.291 160 Y C 1.738 177.551 175.900 -0.144 0.000 1.141 160 Y CA 0.698 58.693 58.100 -0.175 0.000 1.303 160 Y CB -0.147 38.148 38.460 -0.276 0.000 1.015 160 Y HN 0.258 nan 8.280 nan 0.000 0.547 161 G N 1.316 110.121 108.800 0.007 0.000 2.634 161 G HA2 -0.374 3.586 3.960 0.001 0.000 0.318 161 G HA3 -0.374 3.586 3.960 0.001 0.000 0.318 161 G C -0.871 174.028 174.900 -0.001 0.000 1.207 161 G CA 0.477 45.569 45.100 -0.013 0.000 0.987 161 G HN 0.302 nan 8.290 nan 0.000 0.547 162 P HA 0.207 nan 4.420 nan 0.000 0.237 162 P C 0.829 178.145 177.300 0.028 0.000 1.178 162 P CA 0.513 63.621 63.100 0.013 0.000 0.766 162 P CB 0.037 31.741 31.700 0.006 0.000 0.876 163 I N 0.932 121.507 120.570 0.009 0.000 2.379 163 I HA 0.078 4.249 4.170 0.001 0.000 0.290 163 I C 0.612 176.694 176.117 -0.058 0.000 1.063 163 I CA -0.903 60.387 61.300 -0.017 0.000 1.351 163 I CB -0.035 37.925 38.000 -0.067 0.000 1.410 163 I HN -0.160 nan 8.210 nan 0.000 0.505 164 F N 8.344 128.223 119.950 -0.117 0.000 2.538 164 F HA 0.338 4.866 4.527 0.001 0.000 0.371 164 F C -0.630 175.057 175.800 -0.188 0.000 1.087 164 F CA 0.025 57.957 58.000 -0.112 0.000 1.250 164 F CB 0.313 39.282 39.000 -0.053 0.000 1.110 164 F HN 0.227 nan 8.300 nan 0.000 0.570 165 L N 6.533 127.134 121.223 -1.036 0.000 2.362 165 L HA 0.381 4.721 4.340 0.001 0.000 0.275 165 L C 0.173 176.322 176.870 -1.201 0.000 0.998 165 L CA -0.914 53.387 54.840 -0.898 0.000 0.820 165 L CB 1.887 43.554 42.059 -0.652 0.000 1.270 165 L HN 0.766 nan 8.230 nan 0.000 0.415 166 S N 2.550 117.837 115.700 -0.688 0.000 2.626 166 S HA 0.278 4.749 4.470 0.001 0.000 0.257 166 S C 1.019 175.511 174.600 -0.179 0.000 1.288 166 S CA -0.530 57.483 58.200 -0.310 0.000 0.980 166 S CB 0.659 63.915 63.200 0.092 0.000 0.975 166 S HN 0.587 nan 8.310 nan 0.000 0.577 167 L N -0.265 120.931 121.223 -0.046 0.000 2.291 167 L HA 0.018 4.359 4.340 0.001 0.000 0.214 167 L C 1.476 178.345 176.870 -0.002 0.000 1.120 167 L CA 0.873 55.694 54.840 -0.032 0.000 0.799 167 L CB -0.468 41.583 42.059 -0.014 0.000 0.925 167 L HN 0.638 nan 8.230 nan 0.000 0.446 168 Q N 0.036 119.859 119.800 0.038 0.000 2.296 168 Q HA 0.170 4.511 4.340 0.001 0.000 0.273 168 Q C -0.501 175.606 176.000 0.178 0.000 0.900 168 Q CA -0.017 55.845 55.803 0.098 0.000 0.993 168 Q CB 0.407 29.204 28.738 0.099 0.000 1.132 168 Q HN 0.288 nan 8.270 nan 0.000 0.439 169 V N -3.010 116.969 119.914 0.108 0.000 3.102 169 V HA 0.873 4.994 4.120 0.001 0.000 0.312 169 V C -0.760 175.437 176.094 0.171 0.000 1.135 169 V CA -1.436 60.920 62.300 0.094 0.000 1.022 169 V CB 1.786 33.592 31.823 -0.027 0.000 1.056 169 V HN 0.184 nan 8.190 nan 0.000 0.436 170 F N -0.424 119.592 119.950 0.109 0.000 2.629 170 F HA 0.963 5.490 4.527 0.001 0.000 0.316 170 F C -0.552 175.354 175.800 0.177 0.000 1.081 170 F CA -0.976 57.079 58.000 0.091 0.000 0.954 170 F CB 1.090 40.128 39.000 0.062 0.000 1.337 170 F HN 0.696 nan 8.300 nan 0.000 0.474 171 c N 1.779 120.564 118.600 0.308 0.000 2.529 171 c HA 1.006 5.576 4.570 0.001 0.000 0.329 171 c C -0.053 174.280 174.090 0.404 0.000 1.194 171 c CA -0.231 56.246 56.329 0.247 0.000 1.779 171 c CB 0.783 43.368 42.510 0.125 0.000 2.322 171 c HN 1.155 nan 8.230 nan 0.000 0.500 172 A N 1.980 125.052 122.820 0.419 0.000 2.594 172 A HA 0.882 5.203 4.320 0.001 0.000 0.295 172 A C -1.432 176.332 177.584 0.300 0.000 1.071 172 A CA -0.388 51.870 52.037 0.368 0.000 0.685 172 A CB 1.679 20.913 19.000 0.391 0.000 1.285 172 A HN 0.846 nan 8.150 nan 0.000 0.405 173 Q N 0.263 120.186 119.800 0.205 0.000 2.426 173 Q HA 0.572 4.912 4.340 0.001 0.000 0.278 173 Q C -1.757 174.314 176.000 0.117 0.000 1.007 173 Q CA -0.601 55.295 55.803 0.156 0.000 0.850 173 Q CB 2.128 30.938 28.738 0.120 0.000 1.427 173 Q HN 0.733 nan 8.270 nan 0.000 0.391 174 K N 2.396 122.857 120.400 0.102 0.000 2.482 174 K HA 0.397 4.718 4.320 0.001 0.000 0.251 174 K C -0.695 175.941 176.600 0.061 0.000 0.936 174 K CA -0.699 55.633 56.287 0.075 0.000 0.791 174 K CB 1.736 34.281 32.500 0.075 0.000 1.213 174 K HN 0.563 nan 8.250 nan 0.000 0.428 175 V N 1.322 121.264 119.914 0.047 0.000 2.694 175 V HA 0.289 4.409 4.120 0.001 0.000 0.306 175 V C 0.997 177.111 176.094 0.034 0.000 1.054 175 V CA 0.966 63.288 62.300 0.036 0.000 1.161 175 V CB 0.241 32.081 31.823 0.028 0.000 0.916 175 V HN 1.080 nan 8.190 nan 0.000 0.490 176 G N 2.394 111.212 108.800 0.031 0.000 2.162 176 G HA2 -0.167 3.794 3.960 0.001 0.000 0.260 176 G HA3 -0.167 3.794 3.960 0.001 0.000 0.260 176 G C -0.004 174.915 174.900 0.032 0.000 0.976 176 G CA 0.065 45.181 45.100 0.027 0.000 0.655 176 G HN 1.531 nan 8.290 nan 0.000 0.533 177 V N 0.679 120.620 119.914 0.044 0.000 2.487 177 V HA 0.774 4.894 4.120 0.001 0.000 0.298 177 V C -0.014 176.119 176.094 0.065 0.000 1.028 177 V CA -0.254 62.078 62.300 0.052 0.000 0.860 177 V CB 2.009 33.870 31.823 0.062 0.000 0.991 177 V HN 0.396 nan 8.190 nan 0.000 0.427 178 S N 4.849 120.588 115.700 0.064 0.000 2.541 178 S HA 0.709 5.180 4.470 0.001 0.000 0.280 178 S C -0.579 174.075 174.600 0.091 0.000 1.112 178 S CA -0.661 57.589 58.200 0.083 0.000 0.925 178 S CB 1.727 64.973 63.200 0.077 0.000 1.067 178 S HN 0.517 nan 8.310 nan 0.000 0.479 179 L N 2.057 123.355 121.223 0.124 0.000 2.453 179 L HA 0.435 4.775 4.340 0.001 0.000 0.261 179 L C 0.677 177.617 176.870 0.116 0.000 1.179 179 L CA -0.371 54.537 54.840 0.113 0.000 0.813 179 L CB 0.396 42.532 42.059 0.130 0.000 1.110 179 L HN 0.629 nan 8.230 nan 0.000 0.466 180 E N -0.414 119.760 120.200 -0.044 0.000 2.259 180 E HA 0.160 4.511 4.350 0.001 0.000 0.257 180 E C 0.715 176.889 176.600 -0.710 0.000 0.998 180 E CA -0.187 56.075 56.400 -0.231 0.000 0.866 180 E CB 1.553 31.156 29.700 -0.161 0.000 1.220 180 E HN 0.685 nan 8.360 nan 0.000 0.415 181 S N -0.055 115.043 115.700 -1.003 0.000 2.383 181 S HA -0.148 4.323 4.470 0.001 0.000 0.229 181 S C 1.853 176.187 174.600 -0.443 0.000 1.030 181 S CA 1.163 58.692 58.200 -1.119 0.000 1.002 181 S CB -0.578 62.288 63.200 -0.557 0.000 0.829 181 S HN 0.683 nan 8.310 nan 0.000 0.467 182 G N 0.957 109.593 108.800 -0.274 0.000 2.625 182 G HA2 -0.046 3.915 3.960 0.001 0.000 0.214 182 G HA3 -0.046 3.915 3.960 0.001 0.000 0.214 182 G C 0.938 175.787 174.900 -0.084 0.000 1.132 182 G CA 0.630 45.650 45.100 -0.133 0.000 0.782 182 G HN 0.529 nan 8.290 nan 0.000 0.538 183 D N 0.705 121.035 120.400 -0.116 0.000 2.340 183 D HA 0.175 4.815 4.640 0.001 0.000 0.220 183 D C 1.619 177.923 176.300 0.008 0.000 1.039 183 D CA 0.160 54.143 54.000 -0.029 0.000 0.866 183 D CB 0.316 41.110 40.800 -0.011 0.000 0.913 183 D HN 0.283 nan 8.370 nan 0.000 0.523 184 A N 0.015 122.829 122.820 -0.010 0.000 2.540 184 A HA 0.369 4.690 4.320 0.001 0.000 0.239 184 A C 1.592 179.166 177.584 -0.017 0.000 1.061 184 A CA 0.904 52.956 52.037 0.026 0.000 0.758 184 A CB 0.039 19.074 19.000 0.058 0.000 0.991 184 A HN 0.338 nan 8.150 nan 0.000 0.502 185 G N 1.991 110.793 108.800 0.003 0.000 2.199 185 G HA2 -0.212 3.748 3.960 0.001 0.000 0.254 185 G HA3 -0.212 3.748 3.960 0.001 0.000 0.254 185 G C -0.036 174.921 174.900 0.094 0.000 0.982 185 G CA 0.342 45.457 45.100 0.025 0.000 0.632 185 G HN 0.889 nan 8.290 nan 0.000 0.529 186 D N 2.714 123.185 120.400 0.118 0.000 2.493 186 D HA 0.366 5.007 4.640 0.001 0.000 0.240 186 D C -1.547 174.879 176.300 0.209 0.000 1.142 186 D CA -0.572 53.523 54.000 0.159 0.000 0.872 186 D CB 0.979 41.875 40.800 0.161 0.000 1.173 186 D HN 0.246 nan 8.370 nan 0.000 0.467 187 P HA 0.055 nan 4.420 nan 0.000 0.268 187 P C -0.698 176.732 177.300 0.218 0.000 1.205 187 P CA -0.226 63.012 63.100 0.229 0.000 0.771 187 P CB 0.673 32.586 31.700 0.355 0.000 0.858 188 T N 2.146 116.787 114.554 0.146 0.000 2.890 188 T HA 0.469 4.819 4.350 0.001 0.000 0.295 188 T C 0.007 174.717 174.700 0.017 0.000 0.993 188 T CA -0.511 61.632 62.100 0.071 0.000 0.979 188 T CB 1.070 69.896 68.868 -0.070 0.000 0.967 188 T HN 0.363 nan 8.240 nan 0.000 0.441 189 V N 1.338 121.254 119.914 0.002 0.000 3.074 189 V HA 0.753 4.873 4.120 0.001 0.000 0.314 189 V C -1.232 174.830 176.094 -0.053 0.000 1.117 189 V CA -1.140 61.108 62.300 -0.086 0.000 1.014 189 V CB 2.178 33.881 31.823 -0.200 0.000 1.057 189 V HN 0.804 nan 8.190 nan 0.000 0.438 190 Q N 1.626 121.368 119.800 -0.097 0.000 2.310 190 Q HA 0.607 4.948 4.340 0.001 0.000 0.270 190 Q C 0.349 176.293 176.000 -0.094 0.000 1.025 190 Q CA 0.291 56.055 55.803 -0.065 0.000 0.772 190 Q CB 1.709 30.417 28.738 -0.050 0.000 1.253 190 Q HN 1.568 nan 8.270 nan 0.000 0.450 191 Q N 1.866 121.646 119.800 -0.034 0.000 1.959 191 Q HA -0.278 4.063 4.340 0.001 0.000 0.375 191 Q C 0.297 176.273 176.000 -0.041 0.000 0.685 191 Q CA 2.264 58.058 55.803 -0.015 0.000 0.942 191 Q CB -2.022 26.690 28.738 -0.044 0.000 2.698 191 Q HN 0.968 nan 8.270 nan 0.000 0.782 192 D N -0.416 119.896 120.400 -0.147 0.000 2.501 192 D HA 0.290 4.931 4.640 0.001 0.000 0.224 192 D C -0.225 175.765 176.300 -0.516 0.000 1.202 192 D CA 0.824 54.588 54.000 -0.393 0.000 0.829 192 D CB 0.230 40.965 40.800 -0.108 0.000 1.023 192 D HN 0.628 nan 8.370 nan 0.000 0.499 193 T N 1.651 115.979 114.554 -0.378 0.000 2.744 193 T HA 0.262 4.612 4.350 0.001 0.000 0.291 193 T C -0.083 174.415 174.700 -0.338 0.000 0.957 193 T CA -0.581 61.314 62.100 -0.342 0.000 1.002 193 T CB 1.364 70.042 68.868 -0.316 0.000 0.919 193 T HN 0.048 nan 8.240 nan 0.000 0.468 194 L N 6.664 127.697 121.223 -0.316 0.000 2.485 194 L HA 0.206 4.546 4.340 0.001 0.000 0.279 194 L C 1.140 177.973 176.870 -0.062 0.000 1.124 194 L CA 0.325 55.038 54.840 -0.212 0.000 0.888 194 L CB 0.118 42.070 42.059 -0.179 0.000 1.217 194 L HN 0.605 nan 8.230 nan 0.000 0.464 195 V N 2.042 121.961 119.914 0.009 0.000 3.431 195 V HA 0.620 4.741 4.120 0.001 0.000 0.253 195 V C 0.761 177.055 176.094 0.334 0.000 1.184 195 V CA 0.705 63.093 62.300 0.148 0.000 1.104 195 V CB -0.233 31.662 31.823 0.121 0.000 0.799 195 V HN 0.712 nan 8.190 nan 0.000 0.462 196 G N -0.592 108.396 108.800 0.313 0.000 2.660 196 G HA2 0.611 4.572 3.960 0.001 0.000 0.294 196 G HA3 0.611 4.572 3.960 0.001 0.000 0.294 196 G C -1.809 173.253 174.900 0.271 0.000 1.369 196 G CA -0.512 44.824 45.100 0.394 0.000 0.912 196 G HN 0.196 nan 8.290 nan 0.000 0.479 197 V N 1.032 121.110 119.914 0.272 0.000 2.444 197 V HA 0.644 4.765 4.120 0.001 0.000 0.294 197 V C 0.752 176.994 176.094 0.246 0.000 1.022 197 V CA -0.775 61.659 62.300 0.224 0.000 0.850 197 V CB 1.159 33.060 31.823 0.132 0.000 0.992 197 V HN 1.218 nan 8.190 nan 0.000 0.426 198 A N 4.180 127.168 122.820 0.280 0.000 2.546 198 A HA 0.637 4.958 4.320 0.001 0.000 0.243 198 A C 0.646 178.200 177.584 -0.051 0.000 1.063 198 A CA 0.633 52.698 52.037 0.047 0.000 0.757 198 A CB 0.158 19.200 19.000 0.070 0.000 0.991 198 A HN 1.366 nan 8.150 nan 0.000 0.503 199 A N 1.752 124.466 122.820 -0.176 0.000 2.269 199 A HA 0.722 5.043 4.320 0.001 0.000 0.319 199 A C -0.823 176.750 177.584 -0.018 0.000 1.110 199 A CA -0.369 51.619 52.037 -0.082 0.000 0.847 199 A CB 0.680 19.639 19.000 -0.069 0.000 1.161 199 A HN 1.342 nan 8.150 nan 0.000 0.497 200 Y N -0.299 119.882 120.300 -0.199 0.000 2.401 200 Y HA 0.576 5.127 4.550 0.001 0.000 0.330 200 Y C -1.909 173.776 175.900 -0.360 0.000 1.071 200 Y CA -0.887 57.130 58.100 -0.138 0.000 1.049 200 Y CB 1.563 40.005 38.460 -0.029 0.000 1.239 200 Y HN 0.519 nan 8.280 nan 0.000 0.437 201 F N 8.271 127.898 119.950 -0.539 0.000 2.366 201 F HA 0.399 4.927 4.527 0.001 0.000 0.366 201 F C -1.618 173.868 175.800 -0.523 0.000 1.096 201 F CA -2.024 55.773 58.000 -0.339 0.000 1.060 201 F CB 1.406 40.361 39.000 -0.075 0.000 1.282 201 F HN 0.409 nan 8.300 nan 0.000 0.450 202 P HA -0.188 nan 4.420 nan 0.000 0.218 202 P C 0.647 177.941 177.300 -0.010 0.000 1.148 202 P CA 1.462 64.563 63.100 0.000 0.000 0.822 202 P CB 0.271 32.050 31.700 0.130 0.000 0.784 203 K N -0.105 120.305 120.400 0.016 0.000 2.417 203 K HA 0.064 4.384 4.320 0.001 0.000 0.196 203 K C 1.100 177.672 176.600 -0.048 0.000 1.023 203 K CA -0.305 55.985 56.287 0.005 0.000 1.122 203 K CB -0.025 32.495 32.500 0.033 0.000 0.850 203 K HN 0.259 nan 8.250 nan 0.000 0.521 204 R N 1.655 122.099 120.500 -0.093 0.000 2.756 204 R HA 0.097 4.437 4.340 0.001 0.000 0.264 204 R C -2.521 173.621 176.300 -0.264 0.000 1.026 204 R CA -1.167 54.781 56.100 -0.255 0.000 1.121 204 R CB -0.623 29.483 30.300 -0.324 0.000 0.999 204 R HN -0.231 nan 8.270 nan 0.000 0.449 205 P HA 0.028 nan 4.420 nan 0.000 0.274 205 P C -0.903 176.276 177.300 -0.201 0.000 1.237 205 P CA -0.484 62.475 63.100 -0.236 0.000 0.793 205 P CB 0.539 32.091 31.700 -0.246 0.000 0.977 206 E N 0.584 120.709 120.200 -0.124 0.000 2.465 206 E HA 0.147 4.498 4.350 0.001 0.000 0.260 206 E C 0.986 177.530 176.600 -0.094 0.000 0.980 206 E CA 1.020 57.368 56.400 -0.088 0.000 0.927 206 E CB -0.433 29.233 29.700 -0.056 0.000 0.934 206 E HN 0.768 nan 8.360 nan 0.000 0.459 207 G N 2.562 111.319 108.800 -0.072 0.000 2.179 207 G HA2 -0.337 3.623 3.960 0.001 0.000 0.260 207 G HA3 -0.337 3.623 3.960 0.001 0.000 0.260 207 G C 0.344 175.203 174.900 -0.070 0.000 0.977 207 G CA 0.138 45.206 45.100 -0.054 0.000 0.641 207 G HN 0.886 nan 8.290 nan 0.000 0.533 208 A N 0.989 123.723 122.820 -0.143 0.000 2.520 208 A HA 0.586 4.907 4.320 0.001 0.000 0.235 208 A C -1.019 176.550 177.584 -0.025 0.000 1.065 208 A CA 0.066 51.986 52.037 -0.196 0.000 0.764 208 A CB 0.094 18.749 19.000 -0.577 0.000 1.002 208 A HN 0.272 nan 8.150 nan 0.000 0.502 209 P HA 0.188 nan 4.420 nan 0.000 0.272 209 P C -0.347 177.067 177.300 0.189 0.000 1.240 209 P CA -0.338 62.852 63.100 0.151 0.000 0.791 209 P CB 0.421 32.225 31.700 0.172 0.000 0.978 210 E N 0.063 120.344 120.200 0.135 0.000 2.366 210 E HA 0.235 4.586 4.350 0.001 0.000 0.266 210 E C -0.380 176.121 176.600 -0.166 0.000 1.051 210 E CA -0.289 56.101 56.400 -0.017 0.000 0.884 210 E CB 0.524 30.195 29.700 -0.049 0.000 1.006 210 E HN 0.098 nan 8.360 nan 0.000 0.417 211 V N 3.301 122.978 119.914 -0.394 0.000 2.513 211 V HA 0.446 4.566 4.120 0.001 0.000 0.299 211 V C -0.610 175.039 176.094 -0.743 0.000 1.035 211 V CA -0.651 61.400 62.300 -0.415 0.000 0.889 211 V CB 0.771 32.423 31.823 -0.284 0.000 0.988 211 V HN 0.446 nan 8.190 nan 0.000 0.440 212 F N 0.675 120.381 119.950 -0.406 0.000 2.547 212 F HA 0.445 4.973 4.527 0.001 0.000 0.316 212 F C 0.660 176.256 175.800 -0.341 0.000 1.121 212 F CA -0.660 57.057 58.000 -0.472 0.000 0.911 212 F CB 1.985 40.392 39.000 -0.987 0.000 1.179 212 F HN 0.324 nan 8.300 nan 0.000 0.443 213 T N 2.595 117.182 114.554 0.056 0.000 2.853 213 T HA 0.030 4.381 4.350 0.001 0.000 0.298 213 T C 0.086 174.951 174.700 0.275 0.000 0.978 213 T CA -0.249 61.944 62.100 0.154 0.000 1.152 213 T CB 0.210 69.144 68.868 0.110 0.000 0.914 213 T HN 0.426 nan 8.240 nan 0.000 0.539 214 K N 3.864 124.488 120.400 0.374 0.000 2.315 214 K HA 0.170 4.490 4.320 0.001 0.000 0.291 214 K C 1.084 177.953 176.600 0.450 0.000 1.074 214 K CA -0.355 56.212 56.287 0.466 0.000 0.936 214 K CB 0.116 32.847 32.500 0.385 0.000 1.049 214 K HN 0.363 nan 8.250 nan 0.000 0.471 215 V N 4.190 124.345 119.914 0.401 0.000 2.392 215 V HA -0.216 3.904 4.120 0.001 0.000 0.249 215 V C 2.205 178.491 176.094 0.319 0.000 1.059 215 V CA 2.282 64.792 62.300 0.351 0.000 1.051 215 V CB -0.696 31.267 31.823 0.234 0.000 0.658 215 V HN 1.064 nan 8.190 nan 0.000 0.455 216 G N -0.414 108.549 108.800 0.271 0.000 2.475 216 G HA2 -0.256 3.704 3.960 0.001 0.000 0.220 216 G HA3 -0.256 3.704 3.960 0.001 0.000 0.220 216 G C 1.736 176.719 174.900 0.138 0.000 1.125 216 G CA 1.269 46.493 45.100 0.208 0.000 0.755 216 G HN 0.551 nan 8.290 nan 0.000 0.565 217 S N -0.649 115.116 115.700 0.108 0.000 2.481 217 S HA 0.032 4.503 4.470 0.001 0.000 0.231 217 S C 1.289 175.723 174.600 -0.278 0.000 0.996 217 S CA 0.592 58.713 58.200 -0.131 0.000 0.942 217 S CB -0.196 62.839 63.200 -0.276 0.000 0.768 217 S HN 0.589 nan 8.310 nan 0.000 0.520 218 Y N -1.038 119.376 120.300 0.189 0.000 2.500 218 Y HA 0.382 4.932 4.550 0.001 0.000 0.246 218 Y C 1.689 177.763 175.900 0.289 0.000 1.146 218 Y CA -0.429 57.844 58.100 0.289 0.000 1.230 218 Y CB 0.066 38.763 38.460 0.395 0.000 1.214 218 Y HN 0.053 nan 8.280 nan 0.000 0.526 219 V N -0.645 119.434 119.914 0.275 0.000 2.626 219 V HA -0.242 3.878 4.120 0.001 0.000 0.252 219 V C 2.320 178.483 176.094 0.114 0.000 1.067 219 V CA 2.318 64.717 62.300 0.165 0.000 1.081 219 V CB -0.051 31.835 31.823 0.106 0.000 0.686 219 V HN 0.507 nan 8.190 nan 0.000 0.468 220 S N -1.214 114.568 115.700 0.137 0.000 2.356 220 S HA -0.264 4.206 4.470 0.001 0.000 0.223 220 S C 1.627 176.316 174.600 0.147 0.000 1.032 220 S CA 2.012 60.278 58.200 0.110 0.000 1.005 220 S CB -0.553 62.710 63.200 0.104 0.000 0.867 220 S HN 0.851 nan 8.310 nan 0.000 0.449 221 W N 1.843 123.174 121.300 0.052 0.000 2.381 221 W HA 0.019 4.679 4.660 0.001 0.000 0.301 221 W C 1.667 178.178 176.519 -0.013 0.000 1.205 221 W CA 1.211 58.588 57.345 0.053 0.000 1.285 221 W CB -0.587 28.964 29.460 0.151 0.000 1.133 221 W HN 0.305 nan 8.180 nan 0.000 0.521 222 I N 0.777 121.228 120.570 -0.198 0.000 2.163 222 I HA -0.381 3.790 4.170 0.001 0.000 0.243 222 I C 2.592 178.463 176.117 -0.409 0.000 1.085 222 I CA 1.878 62.895 61.300 -0.471 0.000 1.347 222 I CB -0.805 37.085 38.000 -0.184 0.000 1.044 222 I HN 0.085 nan 8.210 nan 0.000 0.408 223 Q N 0.369 120.040 119.800 -0.214 0.000 2.135 223 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 223 Q C 1.814 177.677 176.000 -0.229 0.000 0.981 223 Q CA 1.635 57.328 55.803 -0.182 0.000 0.856 223 Q CB -0.121 28.565 28.738 -0.086 0.000 0.902 223 Q HN 0.475 nan 8.270 nan 0.000 0.425 224 D N 0.184 120.450 120.400 -0.224 0.000 2.144 224 D HA -0.142 4.499 4.640 0.001 0.000 0.199 224 D C 1.755 177.831 176.300 -0.373 0.000 0.984 224 D CA 0.922 54.790 54.000 -0.220 0.000 0.834 224 D CB 0.012 40.741 40.800 -0.119 0.000 0.955 224 D HN 0.200 nan 8.370 nan 0.000 0.465 225 I N 0.717 120.917 120.570 -0.617 0.000 2.233 225 I HA -0.121 4.050 4.170 0.001 0.000 0.243 225 I C 2.573 178.082 176.117 -1.013 0.000 1.093 225 I CA 0.517 61.281 61.300 -0.894 0.000 1.380 225 I CB -0.933 36.333 38.000 -1.224 0.000 1.067 225 I HN 0.022 nan 8.210 nan 0.000 0.413 226 I N 1.611 121.645 120.570 -0.894 0.000 2.264 226 I HA -0.326 3.845 4.170 0.001 0.000 0.248 226 I C 2.474 178.434 176.117 -0.261 0.000 1.111 226 I CA 1.478 62.357 61.300 -0.702 0.000 1.382 226 I CB -0.314 37.483 38.000 -0.337 0.000 1.060 226 I HN 0.333 nan 8.210 nan 0.000 0.418 227 K N 1.228 121.495 120.400 -0.223 0.000 2.504 227 K HA -0.118 4.202 4.320 0.001 0.000 0.195 227 K C 1.630 178.188 176.600 -0.070 0.000 1.036 227 K CA 0.797 57.025 56.287 -0.099 0.000 0.984 227 K CB -0.149 32.295 32.500 -0.095 0.000 0.788 227 K HN 0.285 nan 8.250 nan 0.000 0.488 228 K N 1.216 121.559 120.400 -0.096 0.000 2.147 228 K HA -0.125 4.196 4.320 0.001 0.000 0.205 228 K C 0.438 177.028 176.600 -0.017 0.000 1.049 228 K CA 1.488 57.752 56.287 -0.038 0.000 0.936 228 K CB -0.036 32.455 32.500 -0.015 0.000 0.722 228 K HN 0.398 nan 8.250 nan 0.000 0.446 229 K N 0.000 120.428 120.400 0.047 0.000 2.780 229 K HA 0.000 4.321 4.320 0.001 0.000 0.191 229 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 229 K CB 0.000 32.118 32.500 -0.636 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543