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 4er1_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.676 174.600 0.127 0.000 1.055 -2 S CA 0.000 58.244 58.200 0.073 0.000 1.107 -2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 -1 T N -1.342 113.292 114.554 0.133 0.000 2.838 -1 T HA 0.971 5.305 4.350 -0.027 0.000 0.292 -1 T C 0.131 174.992 174.700 0.268 0.000 1.113 -1 T CA -0.450 61.799 62.100 0.248 0.000 1.008 -1 T CB 1.261 70.229 68.868 0.167 0.000 1.259 -1 T HN 1.939 nan 8.240 nan 0.000 0.520 0 G N -0.724 108.342 108.800 0.443 0.000 2.690 0 G HA2 0.625 4.569 3.960 -0.027 0.000 0.291 0 G HA3 0.625 4.569 3.960 -0.027 0.000 0.291 0 G C -1.506 173.712 174.900 0.530 0.000 1.403 0 G CA -0.660 44.676 45.100 0.393 0.000 0.864 0 G HN 0.995 nan 8.290 nan 0.000 0.480 1 S N -1.171 114.767 115.700 0.397 0.000 2.566 1 S HA 0.825 5.278 4.470 -0.027 0.000 0.273 1 S C -0.717 174.046 174.600 0.271 0.000 1.157 1 S CA 0.209 58.639 58.200 0.383 0.000 0.938 1 S CB 1.277 64.709 63.200 0.385 0.000 1.087 1 S HN 2.041 nan 8.310 nan 0.000 0.474 2 A N 3.048 126.018 122.820 0.250 0.000 2.486 2 A HA 0.770 5.074 4.320 -0.027 0.000 0.300 2 A C -0.355 177.294 177.584 0.109 0.000 1.048 2 A CA -0.655 51.478 52.037 0.160 0.000 0.696 2 A CB 1.650 20.756 19.000 0.176 0.000 1.278 2 A HN 0.656 nan 8.150 nan 0.000 0.405 3 T N 1.596 116.186 114.554 0.060 0.000 2.856 3 T HA 0.535 4.869 4.350 -0.027 0.000 0.292 3 T C 0.135 174.837 174.700 0.003 0.000 0.980 3 T CA 0.308 62.426 62.100 0.030 0.000 1.091 3 T CB 0.977 69.862 68.868 0.028 0.000 0.936 3 T HN 0.734 nan 8.240 nan 0.000 0.503 4 T N 2.541 117.097 114.554 0.003 0.000 2.829 4 T HA 0.574 4.908 4.350 -0.027 0.000 0.280 4 T C -0.654 174.111 174.700 0.109 0.000 0.999 4 T CA -0.484 61.630 62.100 0.024 0.000 0.983 4 T CB 0.873 69.762 68.868 0.036 0.000 0.968 4 T HN 0.556 nan 8.240 nan 0.000 0.446 5 T N 7.063 121.686 114.554 0.114 0.000 2.863 5 T HA 0.614 4.948 4.350 -0.027 0.000 0.285 5 T C -2.710 171.999 174.700 0.016 0.000 1.009 5 T CA -1.262 60.893 62.100 0.091 0.000 0.989 5 T CB 1.869 70.745 68.868 0.013 0.000 1.004 5 T HN 0.450 nan 8.240 nan 0.000 0.455 6 P HA 0.248 nan 4.420 nan 0.000 0.275 6 P C 1.113 178.277 177.300 -0.226 0.000 1.228 6 P CA -0.513 62.304 63.100 -0.473 0.000 0.786 6 P CB 0.565 31.986 31.700 -0.465 0.000 0.927 7 I N -0.817 119.628 120.570 -0.209 0.000 2.830 7 I HA -0.028 4.126 4.170 -0.027 0.000 0.263 7 I C -0.109 175.952 176.117 -0.093 0.000 1.230 7 I CA 0.825 62.060 61.300 -0.107 0.000 1.480 7 I CB -0.533 37.427 38.000 -0.067 0.000 1.095 7 I HN 0.219 nan 8.210 nan 0.000 0.455 8 D N -0.214 120.118 120.400 -0.115 0.000 2.838 8 D HA 0.117 4.741 4.640 -0.027 0.000 0.334 8 D C 0.397 176.628 176.300 -0.116 0.000 1.315 8 D CA 0.044 53.987 54.000 -0.094 0.000 0.917 8 D CB 0.650 41.409 40.800 -0.069 0.000 1.435 8 D HN -0.073 nan 8.370 nan 0.000 0.517 9 S N -1.147 114.476 115.700 -0.127 0.000 2.593 9 S HA 0.097 4.551 4.470 -0.027 0.000 0.217 9 S C 1.337 175.809 174.600 -0.213 0.000 0.966 9 S CA -0.154 57.936 58.200 -0.182 0.000 0.914 9 S CB -0.578 62.500 63.200 -0.203 0.000 0.776 9 S HN 0.460 nan 8.310 nan 0.000 0.523 10 L N 0.806 121.922 121.223 -0.178 0.000 2.592 10 L HA 0.231 4.555 4.340 -0.027 0.000 0.227 10 L C -0.219 176.505 176.870 -0.244 0.000 1.127 10 L CA -0.013 54.658 54.840 -0.281 0.000 0.884 10 L CB -0.519 41.349 42.059 -0.320 0.000 1.065 10 L HN 0.124 nan 8.230 nan 0.000 0.457 11 D N 0.070 120.393 120.400 -0.127 0.000 2.746 11 D HA -0.206 4.418 4.640 -0.027 0.000 0.236 11 D C 0.706 177.034 176.300 0.045 0.000 1.129 11 D CA 0.636 54.533 54.000 -0.171 0.000 0.691 11 D CB -0.952 39.805 40.800 -0.072 0.000 1.077 11 D HN 0.296 nan 8.370 nan 0.000 0.432 12 D N -0.845 119.598 120.400 0.073 0.000 2.269 12 D HA 0.126 4.750 4.640 -0.027 0.000 0.208 12 D C 0.979 177.349 176.300 0.117 0.000 0.963 12 D CA 1.612 55.746 54.000 0.223 0.000 0.864 12 D CB 0.393 41.277 40.800 0.141 0.000 0.936 12 D HN 0.536 nan 8.370 nan 0.000 0.505 13 A N -0.861 121.933 122.820 -0.044 0.000 2.566 13 A HA 0.532 4.836 4.320 -0.027 0.000 0.290 13 A C -1.974 175.483 177.584 -0.213 0.000 1.071 13 A CA -0.701 51.343 52.037 0.012 0.000 0.658 13 A CB 0.628 19.675 19.000 0.077 0.000 1.285 13 A HN 0.009 nan 8.150 nan 0.000 0.427 14 Y N -0.160 120.176 120.300 0.060 0.000 2.446 14 Y HA 0.660 5.194 4.550 -0.028 0.000 0.345 14 Y C 0.360 176.251 175.900 -0.015 0.000 0.984 14 Y CA -0.514 57.602 58.100 0.027 0.000 1.058 14 Y CB 1.912 40.403 38.460 0.051 0.000 1.220 14 Y HN 0.735 nan 8.280 nan 0.000 0.455 15 I N -0.540 120.066 120.570 0.060 0.000 2.648 15 I HA 0.868 5.022 4.170 -0.027 0.000 0.304 15 I C -0.815 175.234 176.117 -0.114 0.000 1.009 15 I CA -0.686 60.594 61.300 -0.034 0.000 1.114 15 I CB 2.296 40.273 38.000 -0.037 0.000 1.293 15 I HN 0.431 nan 8.210 nan 0.000 0.449 16 T N 3.860 118.263 114.554 -0.251 0.000 2.916 16 T HA 0.469 4.803 4.350 -0.027 0.000 0.298 16 T C -2.810 171.780 174.700 -0.184 0.000 1.031 16 T CA -1.069 60.831 62.100 -0.333 0.000 0.993 16 T CB 2.064 70.323 68.868 -1.015 0.000 1.045 16 T HN 0.511 nan 8.240 nan 0.000 0.454 17 P HA 0.478 nan 4.420 nan 0.000 0.279 17 P C -1.109 176.164 177.300 -0.044 0.000 1.239 17 P CA -0.395 62.670 63.100 -0.058 0.000 0.789 17 P CB 1.011 32.689 31.700 -0.037 0.000 0.933 18 V N 3.391 123.272 119.914 -0.056 0.000 2.760 18 V HA 0.260 4.364 4.120 -0.027 0.000 0.309 18 V C -0.317 175.721 176.094 -0.095 0.000 1.077 18 V CA -0.615 61.629 62.300 -0.094 0.000 0.910 18 V CB 2.132 33.867 31.823 -0.145 0.000 1.008 18 V HN 0.398 nan 8.190 nan 0.000 0.424 19 Q N 3.517 123.263 119.800 -0.091 0.000 2.340 19 Q HA 0.667 4.991 4.340 -0.027 0.000 0.259 19 Q C -0.957 174.994 176.000 -0.081 0.000 0.964 19 Q CA 0.178 55.945 55.803 -0.060 0.000 0.900 19 Q CB 1.623 30.343 28.738 -0.030 0.000 1.228 19 Q HN 0.642 nan 8.270 nan 0.000 0.449 20 I N 1.994 122.514 120.570 -0.084 0.000 2.404 20 I HA 0.810 4.964 4.170 -0.027 0.000 0.293 20 I C 0.525 176.632 176.117 -0.016 0.000 0.992 20 I CA -0.482 60.742 61.300 -0.127 0.000 1.149 20 I CB 1.746 39.547 38.000 -0.333 0.000 1.315 20 I HN 0.679 nan 8.210 nan 0.000 0.446 21 G N 3.856 112.665 108.800 0.016 0.000 2.603 21 G HA2 -0.049 3.895 3.960 -0.027 0.000 0.686 21 G HA3 -0.049 3.895 3.960 -0.027 0.000 0.686 21 G C -0.791 174.149 174.900 0.066 0.000 1.286 21 G CA -0.956 44.208 45.100 0.107 0.000 0.871 21 G HN 0.591 nan 8.290 nan 0.000 0.568 22 T N 3.009 117.600 114.554 0.062 0.000 3.011 22 T HA 0.679 5.013 4.350 -0.027 0.000 0.303 22 T C -2.554 172.165 174.700 0.033 0.000 0.997 22 T CA -0.509 61.615 62.100 0.039 0.000 1.007 22 T CB 2.758 71.647 68.868 0.035 0.000 1.017 22 T HN 0.650 nan 8.240 nan 0.000 0.443 23 P HA 0.315 nan 4.420 nan 0.000 0.272 23 P C -0.376 176.943 177.300 0.032 0.000 1.240 23 P CA -0.515 62.600 63.100 0.024 0.000 0.791 23 P CB 0.387 32.097 31.700 0.017 0.000 0.978 24 A N 2.336 125.171 122.820 0.026 0.000 2.566 24 A HA -0.012 4.292 4.320 -0.027 0.000 0.245 24 A C 0.296 177.899 177.584 0.031 0.000 1.056 24 A CA 0.384 52.436 52.037 0.025 0.000 0.757 24 A CB -0.778 18.229 19.000 0.011 0.000 0.979 24 A HN 0.500 nan 8.150 nan 0.000 0.508 25 Q N 1.516 121.344 119.800 0.047 0.000 2.293 25 Q HA 0.444 4.768 4.340 -0.027 0.000 0.261 25 Q C -0.654 175.356 176.000 0.017 0.000 0.960 25 Q CA -0.331 55.501 55.803 0.048 0.000 0.882 25 Q CB 1.836 30.643 28.738 0.115 0.000 1.275 25 Q HN 0.680 nan 8.270 nan 0.000 0.445 26 T N 3.073 117.631 114.554 0.007 0.000 2.767 26 T HA 0.523 4.857 4.350 -0.027 0.000 0.284 26 T C -0.795 173.895 174.700 -0.016 0.000 0.973 26 T CA -0.383 61.708 62.100 -0.015 0.000 0.996 26 T CB 0.404 69.265 68.868 -0.011 0.000 0.927 26 T HN 0.229 nan 8.240 nan 0.000 0.456 27 L N 3.702 124.904 121.223 -0.036 0.000 2.370 27 L HA 0.462 4.786 4.340 -0.027 0.000 0.266 27 L C 0.005 176.843 176.870 -0.053 0.000 1.002 27 L CA -0.491 54.326 54.840 -0.039 0.000 0.818 27 L CB 2.041 44.071 42.059 -0.049 0.000 1.325 27 L HN 0.568 nan 8.230 nan 0.000 0.418 28 N N 2.518 121.186 118.700 -0.053 0.000 2.457 28 N HA 0.549 5.273 4.740 -0.027 0.000 0.250 28 N C -1.302 174.170 175.510 -0.062 0.000 0.982 28 N CA -0.454 52.561 53.050 -0.058 0.000 0.941 28 N CB 0.814 39.270 38.487 -0.051 0.000 1.120 28 N HN 0.331 nan 8.380 nan 0.000 0.505 29 L N 0.970 122.162 121.223 -0.053 0.000 2.334 29 L HA 0.366 4.690 4.340 -0.027 0.000 0.275 29 L C 0.120 177.002 176.870 0.019 0.000 1.036 29 L CA -0.883 53.935 54.840 -0.036 0.000 0.807 29 L CB 1.128 43.172 42.059 -0.025 0.000 1.231 29 L HN 0.413 nan 8.230 nan 0.000 0.438 30 D N 2.282 122.692 120.400 0.017 0.000 2.336 30 D HA 0.190 4.814 4.640 -0.027 0.000 0.249 30 D C -0.659 175.757 176.300 0.193 0.000 1.213 30 D CA -0.005 54.044 54.000 0.081 0.000 0.870 30 D CB 0.364 41.192 40.800 0.047 0.000 1.076 30 D HN 0.158 nan 8.370 nan 0.000 0.483 31 F N 2.451 122.290 119.950 -0.184 0.000 2.472 31 F HA 0.097 4.608 4.527 -0.027 0.000 0.364 31 F C 0.935 176.634 175.800 -0.168 0.000 1.090 31 F CA -0.638 57.172 58.000 -0.318 0.000 1.188 31 F CB 0.940 39.498 39.000 -0.737 0.000 1.105 31 F HN 0.231 nan 8.300 nan 0.000 0.536 32 D N 2.734 123.142 120.400 0.014 0.000 2.440 32 D HA 0.091 4.715 4.640 -0.027 0.000 0.252 32 D C 0.671 177.032 176.300 0.101 0.000 1.180 32 D CA -0.517 53.541 54.000 0.097 0.000 0.894 32 D CB 1.248 42.122 40.800 0.124 0.000 1.111 32 D HN 0.521 nan 8.370 nan 0.000 0.544 33 T N -0.008 114.616 114.554 0.118 0.000 3.148 33 T HA 0.157 4.491 4.350 -0.027 0.000 0.253 33 T C 1.460 176.401 174.700 0.401 0.000 1.134 33 T CA 0.230 62.428 62.100 0.162 0.000 1.051 33 T CB 0.135 68.995 68.868 -0.014 0.000 0.959 33 T HN 0.304 nan 8.240 nan 0.000 0.525 34 G N 0.796 109.818 108.800 0.370 0.000 3.284 34 G HA2 0.463 4.407 3.960 -0.027 0.000 0.236 34 G HA3 0.463 4.407 3.960 -0.027 0.000 0.236 34 G C 0.249 175.466 174.900 0.528 0.000 1.158 34 G CA 0.098 45.487 45.100 0.481 0.000 0.774 34 G HN 0.784 nan 8.290 nan 0.000 0.545 35 S N -2.107 113.836 115.700 0.405 0.000 2.672 35 S HA 0.627 5.080 4.470 -0.027 0.000 0.271 35 S C -0.320 174.419 174.600 0.232 0.000 1.171 35 S CA -0.372 58.039 58.200 0.352 0.000 0.817 35 S CB 1.608 65.083 63.200 0.458 0.000 1.150 35 S HN -0.019 nan 8.310 nan 0.000 0.478 36 S N 0.128 115.930 115.700 0.170 0.000 3.073 36 S HA 0.412 4.866 4.470 -0.027 0.000 0.252 36 S C -1.520 173.114 174.600 0.057 0.000 0.953 36 S CA -0.426 57.833 58.200 0.097 0.000 1.105 36 S CB -0.106 63.145 63.200 0.086 0.000 1.070 36 S HN 0.661 nan 8.310 nan 0.000 0.574 37 D N 1.511 121.956 120.400 0.076 0.000 2.256 37 D HA 0.442 5.066 4.640 -0.027 0.000 0.246 37 D C -0.920 175.354 176.300 -0.044 0.000 1.042 37 D CA -0.331 53.676 54.000 0.012 0.000 0.841 37 D CB 1.532 42.387 40.800 0.091 0.000 1.223 37 D HN 0.111 nan 8.370 nan 0.000 0.470 38 L N 4.655 125.792 121.223 -0.143 0.000 2.277 38 L HA 0.491 4.815 4.340 -0.027 0.000 0.284 38 L C -1.152 175.578 176.870 -0.232 0.000 1.028 38 L CA -0.561 54.147 54.840 -0.220 0.000 0.835 38 L CB 0.120 42.054 42.059 -0.208 0.000 1.215 38 L HN 0.467 nan 8.230 nan 0.000 0.425 39 W N 5.639 126.727 121.300 -0.353 0.000 2.799 39 W HA 0.766 5.410 4.660 -0.027 0.000 0.349 39 W C -1.661 174.742 176.519 -0.193 0.000 1.100 39 W CA -1.005 56.092 57.345 -0.413 0.000 1.174 39 W CB 0.991 30.003 29.460 -0.746 0.000 1.427 39 W HN 0.275 nan 8.180 nan 0.000 0.547 40 V N -0.965 119.076 119.914 0.212 0.000 3.078 40 V HA 0.565 4.669 4.120 -0.027 0.000 0.311 40 V C -0.747 175.576 176.094 0.382 0.000 1.138 40 V CA -1.381 60.979 62.300 0.099 0.000 1.007 40 V CB 1.787 33.636 31.823 0.043 0.000 1.045 40 V HN 0.515 nan 8.190 nan 0.000 0.432 41 F N 2.430 122.520 119.950 0.234 0.000 2.553 41 F HA 0.575 5.086 4.527 -0.027 0.000 0.356 41 F C 1.159 177.089 175.800 0.217 0.000 1.142 41 F CA 1.681 59.837 58.000 0.260 0.000 1.322 41 F CB 1.219 40.320 39.000 0.169 0.000 1.126 41 F HN 1.024 nan 8.300 nan 0.000 0.599 42 S N -0.671 115.248 115.700 0.365 0.000 2.656 42 S HA 0.296 4.750 4.470 -0.027 0.000 0.273 42 S C 0.419 175.111 174.600 0.154 0.000 1.168 42 S CA -0.221 58.126 58.200 0.244 0.000 0.817 42 S CB 0.968 64.315 63.200 0.245 0.000 1.146 42 S HN 0.600 nan 8.310 nan 0.000 0.475 43 S N -0.113 115.617 115.700 0.049 0.000 2.500 43 S HA -0.075 4.379 4.470 -0.027 0.000 0.239 43 S C 0.913 175.542 174.600 0.049 0.000 0.989 43 S CA 1.216 59.431 58.200 0.024 0.000 0.951 43 S CB -0.776 62.394 63.200 -0.050 0.000 0.759 43 S HN 0.754 nan 8.310 nan 0.000 0.523 44 E N 0.930 121.175 120.200 0.076 0.000 2.400 44 E HA 0.068 4.402 4.350 -0.027 0.000 0.195 44 E C -0.079 176.570 176.600 0.082 0.000 1.012 44 E CA 0.231 56.681 56.400 0.083 0.000 0.875 44 E CB 0.042 29.813 29.700 0.118 0.000 0.859 44 E HN 0.431 nan 8.360 nan 0.000 0.498 45 T N 2.233 116.849 114.554 0.103 0.000 2.916 45 T HA 0.034 4.368 4.350 -0.027 0.000 0.303 45 T C 0.224 174.976 174.700 0.088 0.000 1.025 45 T CA -0.009 62.146 62.100 0.090 0.000 1.142 45 T CB 0.953 69.911 68.868 0.151 0.000 0.947 45 T HN -0.046 nan 8.240 nan 0.000 0.544 46 T N 3.630 118.219 114.554 0.057 0.000 2.800 46 T HA 0.116 4.450 4.350 -0.027 0.000 0.283 46 T C 1.722 176.473 174.700 0.086 0.000 0.999 46 T CA 0.062 62.195 62.100 0.055 0.000 1.176 46 T CB 0.273 69.161 68.868 0.034 0.000 0.973 46 T HN 0.734 nan 8.240 nan 0.000 0.519 47 A N 4.091 126.954 122.820 0.073 0.000 1.903 47 A HA -0.166 4.138 4.320 -0.027 0.000 0.219 47 A C 2.447 180.080 177.584 0.082 0.000 1.191 47 A CA 2.149 54.232 52.037 0.077 0.000 0.638 47 A CB -0.952 18.080 19.000 0.053 0.000 0.823 47 A HN 0.915 nan 8.150 nan 0.000 0.451 48 S N -0.845 114.896 115.700 0.069 0.000 2.603 48 S HA 0.002 4.456 4.470 -0.027 0.000 0.229 48 S C 0.870 175.524 174.600 0.090 0.000 0.972 48 S CA 1.084 59.323 58.200 0.066 0.000 0.935 48 S CB -0.232 62.997 63.200 0.048 0.000 0.769 48 S HN 0.654 nan 8.310 nan 0.000 0.536 49 E N 0.351 120.625 120.200 0.124 0.000 2.558 49 E HA 0.263 4.597 4.350 -0.027 0.000 0.205 49 E C -1.176 175.602 176.600 0.295 0.000 1.006 49 E CA -0.138 56.368 56.400 0.177 0.000 0.961 49 E CB 1.297 31.088 29.700 0.152 0.000 1.044 49 E HN 0.303 nan 8.360 nan 0.000 0.465 50 V N 2.650 122.700 119.914 0.226 0.000 2.340 50 V HA 0.099 4.203 4.120 -0.027 0.000 0.277 50 V C -0.762 175.372 176.094 0.066 0.000 1.017 50 V CA -0.951 61.473 62.300 0.205 0.000 0.820 50 V CB 1.042 32.984 31.823 0.198 0.000 1.028 50 V HN 0.184 nan 8.190 nan 0.000 0.436 51 D N 3.276 123.689 120.400 0.022 0.000 2.499 51 D HA 0.479 5.103 4.640 -0.027 0.000 0.225 51 D C 1.170 177.429 176.300 -0.068 0.000 1.124 51 D CA 0.228 54.223 54.000 -0.008 0.000 0.938 51 D CB 0.817 41.629 40.800 0.019 0.000 1.014 51 D HN 0.718 nan 8.370 nan 0.000 0.517 52 G N 1.921 110.678 108.800 -0.071 0.000 2.168 52 G HA2 -0.349 3.595 3.960 -0.027 0.000 0.263 52 G HA3 -0.349 3.595 3.960 -0.027 0.000 0.263 52 G C 0.269 175.090 174.900 -0.132 0.000 0.977 52 G CA 0.371 45.424 45.100 -0.080 0.000 0.659 52 G HN 0.588 nan 8.290 nan 0.000 0.533 53 Q N 0.424 120.079 119.800 -0.242 0.000 2.443 53 Q HA 0.569 4.893 4.340 -0.027 0.000 0.232 53 Q C 0.633 176.523 176.000 -0.184 0.000 1.026 53 Q CA 0.568 56.175 55.803 -0.325 0.000 0.924 53 Q CB 0.549 28.800 28.738 -0.810 0.000 1.256 53 Q HN 0.210 nan 8.270 nan 0.000 0.519 54 T N 2.027 116.506 114.554 -0.124 0.000 2.771 54 T HA 0.504 4.838 4.350 -0.027 0.000 0.291 54 T C 0.025 174.743 174.700 0.029 0.000 0.954 54 T CA -0.512 61.566 62.100 -0.036 0.000 1.045 54 T CB -0.088 68.767 68.868 -0.022 0.000 0.917 54 T HN 0.463 nan 8.240 nan 0.000 0.484 55 I N 0.996 121.610 120.570 0.073 0.000 2.498 55 I HA 0.602 4.756 4.170 -0.027 0.000 0.301 55 I C -0.536 175.682 176.117 0.169 0.000 0.984 55 I CA -1.356 60.039 61.300 0.158 0.000 1.204 55 I CB 1.161 39.247 38.000 0.144 0.000 1.362 55 I HN 0.582 nan 8.210 nan 0.000 0.471 56 Y N 3.548 123.883 120.300 0.060 0.000 2.313 56 Y HA 0.414 4.948 4.550 -0.026 0.000 0.332 56 Y C -0.427 175.459 175.900 -0.022 0.000 1.071 56 Y CA -0.341 57.761 58.100 0.003 0.000 1.169 56 Y CB 1.366 39.824 38.460 -0.004 0.000 1.192 56 Y HN 0.651 nan 8.280 nan 0.000 0.487 57 T N 9.392 123.715 114.554 -0.385 0.000 2.874 57 T HA 0.187 4.521 4.350 -0.027 0.000 0.321 57 T C -1.917 172.327 174.700 -0.762 0.000 1.075 57 T CA -1.349 60.465 62.100 -0.476 0.000 0.966 57 T CB 1.114 69.856 68.868 -0.209 0.000 1.001 57 T HN 0.567 nan 8.240 nan 0.000 0.476 58 P HA -0.101 nan 4.420 nan 0.000 0.222 58 P C 1.513 178.547 177.300 -0.443 0.000 1.147 58 P CA 0.768 63.271 63.100 -0.996 0.000 0.790 58 P CB 0.117 31.016 31.700 -1.334 0.000 0.780 59 S N -0.942 114.567 115.700 -0.318 0.000 2.561 59 S HA 0.045 4.499 4.470 -0.027 0.000 0.225 59 S C 1.608 176.139 174.600 -0.114 0.000 0.977 59 S CA 0.373 58.483 58.200 -0.149 0.000 0.926 59 S CB -0.617 62.524 63.200 -0.097 0.000 0.769 59 S HN 0.165 nan 8.310 nan 0.000 0.533 60 K N 1.198 121.510 120.400 -0.145 0.000 2.374 60 K HA 0.234 4.538 4.320 -0.027 0.000 0.196 60 K C 0.299 176.869 176.600 -0.050 0.000 1.023 60 K CA -0.007 56.232 56.287 -0.079 0.000 1.103 60 K CB 0.482 32.938 32.500 -0.073 0.000 0.848 60 K HN 0.318 nan 8.250 nan 0.000 0.528 61 S N 1.782 117.447 115.700 -0.059 0.000 2.452 61 S HA 0.051 4.505 4.470 -0.027 0.000 0.284 61 S C 0.651 175.260 174.600 0.015 0.000 1.171 61 S CA -0.678 57.527 58.200 0.008 0.000 1.064 61 S CB 0.815 64.060 63.200 0.076 0.000 0.967 61 S HN 0.300 nan 8.310 nan 0.000 0.484 62 T N 3.266 117.835 114.554 0.024 0.000 3.667 62 T HA 0.500 4.834 4.350 -0.027 0.000 0.240 62 T C 0.743 175.467 174.700 0.041 0.000 0.919 62 T CA 0.032 62.148 62.100 0.027 0.000 0.928 62 T CB -1.516 67.365 68.868 0.022 0.000 1.151 62 T HN 1.465 nan 8.240 nan 0.000 0.644 63 A N 1.017 123.902 122.820 0.109 0.000 2.748 63 A HA -0.087 4.217 4.320 -0.027 0.000 0.357 63 A C 0.152 177.859 177.584 0.206 0.000 2.011 63 A CA 0.470 52.613 52.037 0.176 0.000 2.270 63 A CB -0.337 18.753 19.000 0.151 0.000 1.343 63 A HN 0.698 nan 8.150 nan 0.000 0.580 64 K N 0.359 120.917 120.400 0.263 0.000 2.464 64 K HA 0.526 4.830 4.320 -0.027 0.000 0.253 64 K C -0.941 175.768 176.600 0.183 0.000 0.933 64 K CA -1.010 55.399 56.287 0.203 0.000 0.801 64 K CB 1.981 34.545 32.500 0.108 0.000 1.271 64 K HN 0.696 nan 8.250 nan 0.000 0.430 65 L N 3.371 124.613 121.223 0.031 0.000 2.410 65 L HA 0.147 4.471 4.340 -0.027 0.000 0.273 65 L C -0.605 176.164 176.870 -0.170 0.000 1.152 65 L CA -0.085 54.561 54.840 -0.322 0.000 0.855 65 L CB 0.265 42.178 42.059 -0.244 0.000 1.129 65 L HN 0.473 nan 8.230 nan 0.000 0.463 66 L N 5.167 126.272 121.223 -0.197 0.000 2.302 66 L HA 0.347 4.671 4.340 -0.027 0.000 0.285 66 L C 0.131 176.945 176.870 -0.092 0.000 1.090 66 L CA 0.319 55.105 54.840 -0.090 0.000 0.866 66 L CB 0.132 42.160 42.059 -0.051 0.000 1.244 66 L HN 0.747 nan 8.230 nan 0.000 0.435 67 S N 3.958 119.617 115.700 -0.069 0.000 2.626 67 S HA 0.320 4.774 4.470 -0.027 0.000 0.303 67 S C 1.362 175.938 174.600 -0.039 0.000 1.256 67 S CA 0.539 58.707 58.200 -0.054 0.000 1.069 67 S CB 0.165 63.344 63.200 -0.034 0.000 0.807 67 S HN 1.165 nan 8.310 nan 0.000 0.500 68 G N 1.864 110.642 108.800 -0.037 0.000 2.267 68 G HA2 -0.202 3.742 3.960 -0.027 0.000 0.257 68 G HA3 -0.202 3.742 3.960 -0.027 0.000 0.257 68 G C 0.190 175.082 174.900 -0.014 0.000 0.998 68 G CA 0.005 45.091 45.100 -0.023 0.000 0.620 68 G HN 1.306 nan 8.290 nan 0.000 0.529 69 A N 0.508 123.321 122.820 -0.011 0.000 2.331 69 A HA 0.834 5.138 4.320 -0.027 0.000 0.283 69 A C 0.594 178.210 177.584 0.052 0.000 1.142 69 A CA 1.118 53.167 52.037 0.022 0.000 0.812 69 A CB 0.732 19.747 19.000 0.025 0.000 1.074 69 A HN 1.642 nan 8.150 nan 0.000 0.497 70 T N -0.641 113.955 114.554 0.071 0.000 2.831 70 T HA 0.861 5.195 4.350 -0.027 0.000 0.287 70 T C -0.638 174.177 174.700 0.192 0.000 1.070 70 T CA -0.700 61.451 62.100 0.085 0.000 1.010 70 T CB 1.526 70.377 68.868 -0.028 0.000 1.264 70 T HN 1.339 nan 8.240 nan 0.000 0.532 71 W N -0.613 120.658 121.300 -0.049 0.000 3.118 71 W HA 0.776 5.420 4.660 -0.027 0.000 0.328 71 W C -1.669 174.795 176.519 -0.091 0.000 1.239 71 W CA -1.188 56.122 57.345 -0.058 0.000 1.176 71 W CB 0.956 30.389 29.460 -0.045 0.000 1.433 71 W HN 0.987 nan 8.180 nan 0.000 0.562 72 S N 2.296 118.011 115.700 0.025 0.000 2.562 72 S HA 0.684 5.138 4.470 -0.027 0.000 0.274 72 S C -1.943 172.643 174.600 -0.023 0.000 1.160 72 S CA -0.583 57.502 58.200 -0.192 0.000 0.933 72 S CB 1.347 64.432 63.200 -0.191 0.000 1.100 72 S HN 0.619 nan 8.310 nan 0.000 0.468 73 I N 3.979 124.515 120.570 -0.057 0.000 2.607 73 I HA 0.666 4.820 4.170 -0.027 0.000 0.290 73 I C -0.696 175.313 176.117 -0.180 0.000 1.129 73 I CA -0.200 61.047 61.300 -0.087 0.000 1.042 73 I CB 2.105 40.068 38.000 -0.063 0.000 1.242 73 I HN 0.818 nan 8.210 nan 0.000 0.421 74 S N 5.272 120.851 115.700 -0.203 0.000 2.600 74 S HA 0.677 5.131 4.470 -0.027 0.000 0.300 74 S C -1.133 173.323 174.600 -0.240 0.000 1.087 74 S CA -0.570 57.550 58.200 -0.133 0.000 0.965 74 S CB 1.721 64.912 63.200 -0.014 0.000 1.089 74 S HN 0.554 nan 8.310 nan 0.000 0.496 75 Y N -0.243 120.157 120.300 0.167 0.000 2.654 75 Y HA 0.616 5.150 4.550 -0.027 0.000 0.327 75 Y C 1.783 177.747 175.900 0.106 0.000 1.122 75 Y CA -0.509 57.696 58.100 0.176 0.000 1.227 75 Y CB 1.055 39.648 38.460 0.221 0.000 1.370 75 Y HN 0.829 nan 8.280 nan 0.000 0.528 76 G N -0.385 108.585 108.800 0.282 0.000 2.421 76 G HA2 -0.210 3.734 3.960 -0.027 0.000 0.217 76 G HA3 -0.210 3.734 3.960 -0.027 0.000 0.217 76 G C 0.846 175.796 174.900 0.084 0.000 1.143 76 G CA 1.013 46.191 45.100 0.130 0.000 0.784 76 G HN 0.739 nan 8.290 nan 0.000 0.541 77 D N -0.691 119.774 120.400 0.109 0.000 2.349 77 D HA 0.228 4.852 4.640 -0.027 0.000 0.224 77 D C 1.687 178.020 176.300 0.054 0.000 1.029 77 D CA 0.808 54.839 54.000 0.053 0.000 0.879 77 D CB -0.341 40.477 40.800 0.030 0.000 0.906 77 D HN 0.467 nan 8.370 nan 0.000 0.528 78 G N -0.250 108.609 108.800 0.097 0.000 2.232 78 G HA2 -0.260 3.684 3.960 -0.027 0.000 0.226 78 G HA3 -0.260 3.684 3.960 -0.027 0.000 0.226 78 G C 0.482 175.438 174.900 0.094 0.000 0.996 78 G CA 0.305 45.446 45.100 0.067 0.000 0.626 78 G HN 0.794 nan 8.290 nan 0.000 0.509 79 S N -0.105 115.677 115.700 0.137 0.000 2.686 79 S HA 0.883 5.337 4.470 -0.027 0.000 0.270 79 S C 0.101 174.918 174.600 0.362 0.000 1.194 79 S CA 0.758 59.026 58.200 0.113 0.000 0.990 79 S CB 2.096 65.170 63.200 -0.210 0.000 1.029 79 S HN 2.160 nan 8.310 nan 0.000 0.560 80 S N -0.978 114.631 115.700 -0.150 0.000 2.622 80 S HA 0.668 5.122 4.470 -0.027 0.000 0.275 80 S C -0.971 173.117 174.600 -0.854 0.000 1.112 80 S CA -0.516 57.381 58.200 -0.505 0.000 0.837 80 S CB 0.573 63.199 63.200 -0.956 0.000 1.082 80 S HN 1.842 nan 8.310 nan 0.000 0.456 81 S N -0.092 114.925 115.700 -1.137 0.000 2.638 81 S HA 1.056 5.510 4.470 -0.027 0.000 0.274 81 S C 0.077 173.768 174.600 -1.514 0.000 1.157 81 S CA -0.369 56.881 58.200 -1.583 0.000 0.826 81 S CB 1.081 63.816 63.200 -0.775 0.000 1.139 81 S HN 2.410 nan 8.310 nan 0.000 0.474 82 G N 0.293 108.151 108.800 -1.571 0.000 2.392 82 G HA2 0.515 4.459 3.960 -0.027 0.000 0.260 82 G HA3 0.515 4.459 3.960 -0.027 0.000 0.260 82 G C -2.278 172.507 174.900 -0.191 0.000 1.226 82 G CA 0.022 44.771 45.100 -0.585 0.000 0.913 82 G HN 1.003 nan 8.290 nan 0.000 0.483 83 D N -1.744 118.821 120.400 0.274 0.000 2.727 83 D HA 0.716 5.339 4.640 -0.027 0.000 0.264 83 D C -0.679 175.832 176.300 0.351 0.000 1.101 83 D CA -0.906 53.237 54.000 0.238 0.000 1.122 83 D CB 1.420 42.258 40.800 0.064 0.000 1.390 83 D HN 0.724 nan 8.370 nan 0.000 0.606 84 V N -0.354 119.620 119.914 0.099 0.000 2.686 84 V HA 0.434 4.538 4.120 -0.027 0.000 0.306 84 V C -1.341 174.685 176.094 -0.113 0.000 1.065 84 V CA -0.762 61.593 62.300 0.091 0.000 0.894 84 V CB 1.208 33.076 31.823 0.075 0.000 1.004 84 V HN 0.518 nan 8.190 nan 0.000 0.424 85 Y N 1.319 121.686 120.300 0.112 0.000 2.549 85 Y HA 0.707 5.241 4.550 -0.027 0.000 0.339 85 Y C 0.774 176.715 175.900 0.067 0.000 1.053 85 Y CA -0.688 57.477 58.100 0.108 0.000 1.105 85 Y CB 2.351 40.923 38.460 0.187 0.000 1.258 85 Y HN 0.713 nan 8.280 nan 0.000 0.478 86 T N -1.201 113.475 114.554 0.204 0.000 2.888 86 T HA 0.659 4.992 4.350 -0.027 0.000 0.284 86 T C -1.132 173.658 174.700 0.149 0.000 1.017 86 T CA -0.547 61.628 62.100 0.125 0.000 1.022 86 T CB 2.082 70.992 68.868 0.069 0.000 1.013 86 T HN 0.583 nan 8.240 nan 0.000 0.465 87 D N -0.012 120.443 120.400 0.092 0.000 2.665 87 D HA 0.346 4.970 4.640 -0.027 0.000 0.287 87 D C -0.953 175.368 176.300 0.035 0.000 1.266 87 D CA -0.363 53.687 54.000 0.084 0.000 0.830 87 D CB 2.301 43.155 40.800 0.091 0.000 1.356 87 D HN 0.594 nan 8.370 nan 0.000 0.437 88 T N 0.568 115.142 114.554 0.033 0.000 2.832 88 T HA 0.510 4.844 4.350 -0.027 0.000 0.296 88 T C -0.285 174.417 174.700 0.002 0.000 0.968 88 T CA -0.183 61.931 62.100 0.023 0.000 1.107 88 T CB 0.663 69.548 68.868 0.027 0.000 0.916 88 T HN 0.126 nan 8.240 nan 0.000 0.517 89 V N 3.186 123.115 119.914 0.025 0.000 2.623 89 V HA 0.514 4.618 4.120 -0.027 0.000 0.304 89 V C -0.398 175.740 176.094 0.072 0.000 1.054 89 V CA -0.818 61.477 62.300 -0.007 0.000 0.882 89 V CB 2.381 34.198 31.823 -0.010 0.000 1.002 89 V HN 0.919 nan 8.190 nan 0.000 0.424 90 S N 3.046 118.733 115.700 -0.022 0.000 2.500 90 S HA 0.797 5.251 4.470 -0.027 0.000 0.301 90 S C -0.752 173.781 174.600 -0.111 0.000 1.092 90 S CA -0.646 57.564 58.200 0.016 0.000 1.030 90 S CB 2.106 65.319 63.200 0.020 0.000 1.031 90 S HN 0.463 nan 8.310 nan 0.000 0.483 91 V N 1.902 121.753 119.914 -0.104 0.000 2.443 91 V HA 0.655 4.759 4.120 -0.027 0.000 0.293 91 V C 0.778 176.900 176.094 0.046 0.000 1.021 91 V CA -0.065 62.158 62.300 -0.130 0.000 0.848 91 V CB 0.924 32.508 31.823 -0.398 0.000 0.998 91 V HN 1.260 nan 8.190 nan 0.000 0.424 92 G N 3.575 112.420 108.800 0.074 0.000 2.179 92 G HA2 0.050 3.994 3.960 -0.027 0.000 0.257 92 G HA3 0.050 3.994 3.960 -0.027 0.000 0.257 92 G C 1.168 176.148 174.900 0.133 0.000 1.010 92 G CA 0.884 46.071 45.100 0.145 0.000 0.736 92 G HN 2.294 nan 8.290 nan 0.000 0.513 93 G N -2.106 106.749 108.800 0.091 0.000 2.234 93 G HA2 0.027 3.971 3.960 -0.027 0.000 0.235 93 G HA3 0.027 3.971 3.960 -0.027 0.000 0.235 93 G C 0.386 175.342 174.900 0.093 0.000 0.997 93 G CA 0.580 45.731 45.100 0.085 0.000 0.623 93 G HN 1.959 nan 8.290 nan 0.000 0.514 94 L N 2.491 123.787 121.223 0.121 0.000 2.272 94 L HA 0.841 5.165 4.340 -0.027 0.000 0.289 94 L C -0.195 176.757 176.870 0.136 0.000 1.032 94 L CA -0.237 54.679 54.840 0.127 0.000 0.810 94 L CB 1.797 43.956 42.059 0.166 0.000 1.205 94 L HN 0.061 nan 8.230 nan 0.000 0.422 95 T N 4.723 119.320 114.554 0.072 0.000 2.797 95 T HA 0.646 4.980 4.350 -0.027 0.000 0.279 95 T C -0.643 174.062 174.700 0.008 0.000 0.991 95 T CA -0.389 61.752 62.100 0.068 0.000 0.979 95 T CB 1.513 70.406 68.868 0.041 0.000 0.943 95 T HN 0.395 nan 8.240 nan 0.000 0.444 96 V N 3.641 123.569 119.914 0.023 0.000 2.581 96 V HA 0.623 4.727 4.120 -0.027 0.000 0.303 96 V C 0.567 176.654 176.094 -0.010 0.000 1.041 96 V CA -0.956 61.305 62.300 -0.065 0.000 0.907 96 V CB 1.993 33.697 31.823 -0.199 0.000 0.994 96 V HN 1.082 nan 8.190 nan 0.000 0.442 97 T N -0.025 114.515 114.554 -0.024 0.000 2.902 97 T HA 0.635 4.968 4.350 -0.027 0.000 0.283 97 T C 0.895 175.590 174.700 -0.009 0.000 1.009 97 T CA 0.173 62.270 62.100 -0.004 0.000 1.051 97 T CB 1.469 70.335 68.868 -0.003 0.000 0.999 97 T HN 1.862 nan 8.240 nan 0.000 0.474 98 G N 0.954 109.759 108.800 0.009 0.000 2.136 98 G HA2 -0.231 3.713 3.960 -0.027 0.000 0.242 98 G HA3 -0.231 3.713 3.960 -0.027 0.000 0.242 98 G C -0.067 174.833 174.900 -0.001 0.000 0.989 98 G CA 0.168 45.272 45.100 0.006 0.000 0.682 98 G HN 1.029 nan 8.290 nan 0.000 0.522 99 Q N 0.863 120.665 119.800 0.004 0.000 2.296 99 Q HA 0.694 5.018 4.340 -0.027 0.000 0.262 99 Q C 0.603 176.603 176.000 0.001 0.000 0.981 99 Q CA 0.459 56.264 55.803 0.002 0.000 0.905 99 Q CB 0.874 29.634 28.738 0.037 0.000 1.186 99 Q HN 1.283 nan 8.270 nan 0.000 0.399 100 A N 3.968 126.783 122.820 -0.010 0.000 2.548 100 A HA 0.369 4.673 4.320 -0.027 0.000 0.247 100 A C -0.661 176.897 177.584 -0.045 0.000 1.067 100 A CA -0.207 51.822 52.037 -0.013 0.000 0.757 100 A CB 0.193 19.176 19.000 -0.029 0.000 0.996 100 A HN 0.564 nan 8.150 nan 0.000 0.504 101 V N 4.628 124.536 119.914 -0.011 0.000 2.376 101 V HA 0.188 4.292 4.120 -0.027 0.000 0.287 101 V C -0.010 176.088 176.094 0.006 0.000 1.015 101 V CA -0.481 61.775 62.300 -0.073 0.000 0.834 101 V CB 1.352 33.093 31.823 -0.137 0.000 1.001 101 V HN 0.996 nan 8.190 nan 0.000 0.428 102 E N 2.495 122.603 120.200 -0.153 0.000 2.223 102 E HA 0.255 4.588 4.350 -0.027 0.000 0.282 102 E C -0.105 176.551 176.600 0.092 0.000 1.046 102 E CA -0.029 56.183 56.400 -0.313 0.000 0.857 102 E CB 1.248 30.221 29.700 -1.213 0.000 1.055 102 E HN 0.556 nan 8.360 nan 0.000 0.409 103 S N 2.540 118.519 115.700 0.464 0.000 2.422 103 S HA 0.413 4.867 4.470 -0.027 0.000 0.298 103 S C -0.290 174.686 174.600 0.627 0.000 1.118 103 S CA -0.727 57.801 58.200 0.546 0.000 1.083 103 S CB 0.516 64.057 63.200 0.568 0.000 0.971 103 S HN 0.559 nan 8.310 nan 0.000 0.478 104 A N 5.152 128.279 122.820 0.511 0.000 2.404 104 A HA 0.342 4.646 4.320 -0.027 0.000 0.273 104 A C 0.981 178.603 177.584 0.063 0.000 1.144 104 A CA -0.260 51.931 52.037 0.256 0.000 0.806 104 A CB 0.165 19.195 19.000 0.050 0.000 1.080 104 A HN 0.996 nan 8.150 nan 0.000 0.509 105 K N 1.124 121.480 120.400 -0.073 0.000 2.243 105 K HA 0.041 4.345 4.320 -0.027 0.000 0.201 105 K C 0.115 176.649 176.600 -0.109 0.000 1.051 105 K CA 1.010 57.257 56.287 -0.066 0.000 0.970 105 K CB 0.127 32.562 32.500 -0.108 0.000 0.755 105 K HN 0.652 nan 8.250 nan 0.000 0.465 106 K N 0.625 120.905 120.400 -0.201 0.000 2.502 106 K HA 0.343 4.647 4.320 -0.027 0.000 0.257 106 K C -1.307 175.162 176.600 -0.219 0.000 0.938 106 K CA -0.765 55.427 56.287 -0.159 0.000 0.819 106 K CB 2.885 35.287 32.500 -0.163 0.000 1.333 106 K HN -0.159 nan 8.250 nan 0.000 0.434 107 V N -1.547 118.296 119.914 -0.118 0.000 3.007 107 V HA 0.620 4.724 4.120 -0.027 0.000 0.311 107 V C 0.066 176.234 176.094 0.123 0.000 1.120 107 V CA -0.914 61.344 62.300 -0.069 0.000 0.980 107 V CB 1.567 33.330 31.823 -0.100 0.000 1.033 107 V HN 0.914 nan 8.190 nan 0.000 0.429 108 S N 1.614 117.473 115.700 0.266 0.000 2.632 108 S HA 0.348 4.801 4.470 -0.027 0.000 0.267 108 S C 1.094 175.807 174.600 0.189 0.000 1.193 108 S CA 0.235 58.536 58.200 0.168 0.000 1.003 108 S CB 0.949 64.231 63.200 0.138 0.000 1.073 108 S HN 0.905 nan 8.310 nan 0.000 0.553 109 S N 0.414 116.175 115.700 0.102 0.000 2.436 109 S HA -0.012 4.442 4.470 -0.027 0.000 0.228 109 S C 2.106 176.752 174.600 0.076 0.000 1.014 109 S CA 0.843 59.100 58.200 0.094 0.000 0.950 109 S CB -0.597 62.630 63.200 0.046 0.000 0.784 109 S HN 0.652 nan 8.310 nan 0.000 0.504 110 S N 1.240 116.932 115.700 -0.013 0.000 2.370 110 S HA -0.062 4.392 4.470 -0.027 0.000 0.226 110 S C 1.435 176.021 174.600 -0.024 0.000 1.033 110 S CA 1.239 59.381 58.200 -0.098 0.000 1.011 110 S CB -0.370 62.627 63.200 -0.339 0.000 0.852 110 S HN 0.490 nan 8.310 nan 0.000 0.457 111 F N 1.805 121.892 119.950 0.228 0.000 2.113 111 F HA -0.069 4.442 4.527 -0.027 0.000 0.297 111 F C 2.841 178.892 175.800 0.419 0.000 1.103 111 F CA 1.054 59.281 58.000 0.379 0.000 1.248 111 F CB -1.496 37.798 39.000 0.491 0.000 0.999 111 F HN 0.100 nan 8.300 nan 0.000 0.475 112 T N -0.694 114.167 114.554 0.512 0.000 2.788 112 T HA -0.183 4.151 4.350 -0.027 0.000 0.268 112 T C 1.667 176.481 174.700 0.191 0.000 1.044 112 T CA 1.481 63.801 62.100 0.366 0.000 1.139 112 T CB -0.312 68.711 68.868 0.258 0.000 0.867 112 T HN 0.303 nan 8.240 nan 0.000 0.454 113 E N 0.463 120.754 120.200 0.152 0.000 2.482 113 E HA 0.007 4.341 4.350 -0.027 0.000 0.196 113 E C 0.334 176.972 176.600 0.064 0.000 1.047 113 E CA 0.167 56.615 56.400 0.079 0.000 0.869 113 E CB 0.274 30.006 29.700 0.054 0.000 0.836 113 E HN 0.310 nan 8.360 nan 0.000 0.520 114 D N -0.164 120.296 120.400 0.099 0.000 2.381 114 D HA 0.060 4.683 4.640 -0.027 0.000 0.235 114 D C 0.439 176.757 176.300 0.030 0.000 1.068 114 D CA -0.094 53.944 54.000 0.063 0.000 0.832 114 D CB 1.486 42.350 40.800 0.107 0.000 1.101 114 D HN -0.033 nan 8.370 nan 0.000 0.515 115 S N 0.994 116.686 115.700 -0.012 0.000 2.558 115 S HA -0.087 4.367 4.470 -0.027 0.000 0.217 115 S C 1.531 176.090 174.600 -0.070 0.000 0.975 115 S CA 0.405 58.566 58.200 -0.064 0.000 0.912 115 S CB -0.071 63.100 63.200 -0.049 0.000 0.776 115 S HN 0.509 nan 8.310 nan 0.000 0.526 116 T N -0.548 113.986 114.554 -0.033 0.000 3.065 116 T HA 0.425 4.759 4.350 -0.027 0.000 0.252 116 T C 0.412 175.094 174.700 -0.031 0.000 1.099 116 T CA -0.142 61.937 62.100 -0.036 0.000 1.063 116 T CB -0.377 68.476 68.868 -0.026 0.000 0.948 116 T HN 0.390 nan 8.240 nan 0.000 0.506 117 I N 2.049 122.615 120.570 -0.007 0.000 2.389 117 I HA 0.335 4.489 4.170 -0.027 0.000 0.288 117 I C -0.335 175.785 176.117 0.005 0.000 0.999 117 I CA -0.753 60.556 61.300 0.016 0.000 1.129 117 I CB 2.073 40.136 38.000 0.105 0.000 1.288 117 I HN -0.030 nan 8.210 nan 0.000 0.444 118 D N 5.038 125.417 120.400 -0.034 0.000 2.369 118 D HA 0.315 4.939 4.640 -0.027 0.000 0.211 118 D C 0.706 177.026 176.300 0.033 0.000 1.077 118 D CA 0.360 54.363 54.000 0.005 0.000 0.842 118 D CB 1.380 42.166 40.800 -0.024 0.000 0.947 118 D HN 0.787 nan 8.370 nan 0.000 0.509 119 G N -0.053 108.618 108.800 -0.214 0.000 2.368 119 G HA2 0.314 4.258 3.960 -0.027 0.000 0.269 119 G HA3 0.314 4.258 3.960 -0.027 0.000 0.269 119 G C -2.196 172.269 174.900 -0.725 0.000 1.291 119 G CA -0.837 43.763 45.100 -0.832 0.000 0.903 119 G HN 0.017 nan 8.290 nan 0.000 0.483 120 L N -0.154 120.535 121.223 -0.890 0.000 2.455 120 L HA 0.789 5.113 4.340 -0.027 0.000 0.264 120 L C -0.817 175.815 176.870 -0.397 0.000 0.968 120 L CA -0.447 54.076 54.840 -0.528 0.000 0.827 120 L CB 2.026 43.795 42.059 -0.482 0.000 1.317 120 L HN 0.725 nan 8.230 nan 0.000 0.407 121 L N 2.130 123.191 121.223 -0.270 0.000 2.343 121 L HA 0.838 5.162 4.340 -0.027 0.000 0.278 121 L C 0.183 176.855 176.870 -0.329 0.000 0.996 121 L CA -0.206 54.400 54.840 -0.391 0.000 0.831 121 L CB 1.420 43.069 42.059 -0.684 0.000 1.232 121 L HN 0.693 nan 8.230 nan 0.000 0.413 122 G N 4.556 113.244 108.800 -0.185 0.000 2.415 122 G HA2 0.490 4.434 3.960 -0.027 0.000 0.269 122 G HA3 0.490 4.434 3.960 -0.027 0.000 0.269 122 G C -0.099 174.740 174.900 -0.103 0.000 1.209 122 G CA -0.389 44.678 45.100 -0.055 0.000 0.835 122 G HN 0.702 nan 8.290 nan 0.000 0.534 123 L N 1.319 122.510 121.223 -0.053 0.000 3.439 123 L HA 0.318 4.642 4.340 -0.027 0.000 0.313 123 L C 1.311 178.319 176.870 0.230 0.000 1.292 123 L CA -0.307 54.493 54.840 -0.066 0.000 1.020 123 L CB 0.231 42.037 42.059 -0.421 0.000 1.424 123 L HN 0.639 nan 8.230 nan 0.000 0.612 124 A N -0.175 122.791 122.820 0.243 0.000 2.529 124 A HA 0.646 4.950 4.320 -0.027 0.000 0.269 124 A C -0.465 177.091 177.584 -0.046 0.000 1.509 124 A CA -0.085 52.103 52.037 0.251 0.000 0.857 124 A CB 0.206 19.416 19.000 0.349 0.000 1.531 124 A HN 0.049 nan 8.150 nan 0.000 0.541 125 F N -1.164 118.813 119.950 0.046 0.000 2.380 125 F HA 0.327 4.838 4.527 -0.027 0.000 0.321 125 F C 1.691 177.493 175.800 0.003 0.000 1.103 125 F CA 0.342 58.338 58.000 -0.006 0.000 1.067 125 F CB 1.639 40.558 39.000 -0.135 0.000 1.265 125 F HN 0.403 nan 8.300 nan 0.000 0.517 126 S N -0.498 115.311 115.700 0.181 0.000 2.522 126 S HA -0.126 4.328 4.470 -0.027 0.000 0.227 126 S C 2.063 176.701 174.600 0.063 0.000 0.986 126 S CA 0.880 59.133 58.200 0.089 0.000 0.929 126 S CB -0.254 62.984 63.200 0.063 0.000 0.769 126 S HN 0.831 nan 8.310 nan 0.000 0.529 127 T N 2.009 116.602 114.554 0.065 0.000 2.822 127 T HA -0.015 4.319 4.350 -0.027 0.000 0.270 127 T C 1.217 175.916 174.700 -0.002 0.000 1.064 127 T CA 0.973 63.082 62.100 0.015 0.000 1.131 127 T CB -0.309 68.548 68.868 -0.017 0.000 0.858 127 T HN 0.350 nan 8.240 nan 0.000 0.483 128 L N 0.762 121.988 121.223 0.004 0.000 2.592 128 L HA 0.252 4.575 4.340 -0.027 0.000 0.227 128 L C 0.937 177.822 176.870 0.024 0.000 1.127 128 L CA -0.377 54.456 54.840 -0.013 0.000 0.884 128 L CB -0.435 41.606 42.059 -0.030 0.000 1.065 128 L HN 0.203 nan 8.230 nan 0.000 0.457 129 N N 0.460 119.179 118.700 0.033 0.000 2.454 129 N HA -0.093 4.631 4.740 -0.027 0.000 0.254 129 N C 1.308 176.843 175.510 0.042 0.000 1.228 129 N CA 0.548 53.620 53.050 0.037 0.000 0.900 129 N CB 0.892 39.394 38.487 0.025 0.000 1.089 129 N HN 0.072 nan 8.380 nan 0.000 0.449 130 T N -0.395 114.199 114.554 0.066 0.000 3.107 130 T HA 0.113 4.447 4.350 -0.027 0.000 0.249 130 T C 0.439 175.212 174.700 0.122 0.000 1.096 130 T CA -0.322 61.835 62.100 0.096 0.000 1.012 130 T CB -0.286 68.663 68.868 0.135 0.000 0.977 130 T HN 0.141 nan 8.240 nan 0.000 0.527 131 V N 2.209 122.186 119.914 0.106 0.000 2.655 131 V HA 0.456 4.560 4.120 -0.027 0.000 0.300 131 V C 0.504 176.640 176.094 0.069 0.000 1.044 131 V CA -0.291 62.077 62.300 0.113 0.000 1.095 131 V CB 1.071 32.936 31.823 0.070 0.000 0.952 131 V HN 0.516 nan 8.190 nan 0.000 0.485 132 S N 4.764 120.504 115.700 0.066 0.000 2.548 132 S HA 0.636 5.090 4.470 -0.027 0.000 0.286 132 S C -2.708 171.908 174.600 0.027 0.000 1.098 132 S CA -1.419 56.803 58.200 0.035 0.000 0.930 132 S CB 2.263 65.480 63.200 0.029 0.000 1.070 132 S HN 0.588 nan 8.310 nan 0.000 0.480 133 P HA 0.304 nan 4.420 nan 0.000 0.220 133 P C -0.998 176.307 177.300 0.009 0.000 1.778 133 P CA 0.055 63.161 63.100 0.008 0.000 0.912 133 P CB -0.218 31.483 31.700 0.002 0.000 1.861 134 Q N -0.083 119.723 119.800 0.011 0.000 2.433 134 Q HA 0.448 4.772 4.340 -0.027 0.000 0.279 134 Q C -0.390 175.614 176.000 0.007 0.000 1.105 134 Q CA -0.988 54.823 55.803 0.014 0.000 0.815 134 Q CB 2.072 30.817 28.738 0.013 0.000 1.403 134 Q HN 0.081 nan 8.270 nan 0.000 0.435 135 Q N 0.880 120.682 119.800 0.004 0.000 2.301 135 Q HA 0.447 4.771 4.340 -0.027 0.000 0.267 135 Q C -0.940 175.055 176.000 -0.007 0.000 1.035 135 Q CA -0.525 55.274 55.803 -0.007 0.000 0.856 135 Q CB 1.939 30.666 28.738 -0.017 0.000 1.337 135 Q HN 0.382 nan 8.270 nan 0.000 0.450 136 K N 0.695 121.086 120.400 -0.014 0.000 2.126 136 K HA 0.291 4.595 4.320 -0.027 0.000 0.257 136 K C 0.398 176.990 176.600 -0.013 0.000 1.007 136 K CA -0.230 56.049 56.287 -0.013 0.000 0.928 136 K CB 0.623 33.102 32.500 -0.035 0.000 1.013 136 K HN 0.703 nan 8.250 nan 0.000 0.473 137 T N -1.412 113.145 114.554 0.005 0.000 2.726 137 T HA 0.018 4.352 4.350 -0.027 0.000 0.294 137 T C 1.030 175.746 174.700 0.025 0.000 1.013 137 T CA -0.416 61.696 62.100 0.021 0.000 0.996 137 T CB 0.221 69.126 68.868 0.062 0.000 1.016 137 T HN 0.521 nan 8.240 nan 0.000 0.529 138 F N 0.004 119.871 119.950 -0.139 0.000 2.216 138 F HA 0.040 4.551 4.527 -0.027 0.000 0.300 138 F C 1.800 177.562 175.800 -0.064 0.000 1.085 138 F CA 0.763 58.662 58.000 -0.169 0.000 1.326 138 F CB -0.471 38.336 39.000 -0.321 0.000 1.027 138 F HN 0.693 nan 8.300 nan 0.000 0.497 139 F N 0.724 120.608 119.950 -0.110 0.000 2.113 139 F HA -0.218 4.293 4.527 -0.026 0.000 0.297 139 F C 2.197 177.951 175.800 -0.077 0.000 1.103 139 F CA 1.565 59.519 58.000 -0.077 0.000 1.248 139 F CB -0.325 38.714 39.000 0.065 0.000 0.999 139 F HN -0.135 nan 8.300 nan 0.000 0.475 140 D N 0.400 120.702 120.400 -0.164 0.000 2.144 140 D HA -0.192 4.432 4.640 -0.027 0.000 0.199 140 D C 1.710 177.867 176.300 -0.238 0.000 0.984 140 D CA 1.435 55.277 54.000 -0.262 0.000 0.834 140 D CB -0.547 40.192 40.800 -0.103 0.000 0.955 140 D HN 0.430 nan 8.370 nan 0.000 0.465 141 N N -0.182 118.385 118.700 -0.222 0.000 2.309 141 N HA -0.062 4.662 4.740 -0.027 0.000 0.182 141 N C 1.596 176.938 175.510 -0.281 0.000 1.018 141 N CA 0.873 53.789 53.050 -0.223 0.000 0.876 141 N CB 0.096 38.455 38.487 -0.214 0.000 0.972 141 N HN 0.081 nan 8.380 nan 0.000 0.434 142 A N 1.028 123.615 122.820 -0.387 0.000 2.016 142 A HA -0.034 4.270 4.320 -0.027 0.000 0.217 142 A C 1.942 179.412 177.584 -0.189 0.000 1.162 142 A CA 0.914 52.742 52.037 -0.347 0.000 0.662 142 A CB -0.100 18.591 19.000 -0.515 0.000 0.812 142 A HN 0.120 nan 8.150 nan 0.000 0.450 143 K N -0.080 120.181 120.400 -0.232 0.000 2.147 143 K HA -0.098 4.206 4.320 -0.027 0.000 0.205 143 K C 2.202 178.752 176.600 -0.084 0.000 1.049 143 K CA 0.974 57.159 56.287 -0.170 0.000 0.936 143 K CB -0.305 32.029 32.500 -0.276 0.000 0.722 143 K HN 0.450 nan 8.250 nan 0.000 0.446 144 A N 1.128 123.894 122.820 -0.089 0.000 1.948 144 A HA -0.223 4.081 4.320 -0.027 0.000 0.220 144 A C 2.082 179.650 177.584 -0.026 0.000 1.177 144 A CA 2.440 54.446 52.037 -0.051 0.000 0.636 144 A CB -0.518 18.448 19.000 -0.056 0.000 0.815 144 A HN 0.433 nan 8.150 nan 0.000 0.449 145 S N -1.691 113.989 115.700 -0.032 0.000 2.517 145 S HA 0.352 4.806 4.470 -0.027 0.000 0.214 145 S C 0.561 175.180 174.600 0.031 0.000 0.991 145 S CA -0.433 57.764 58.200 -0.006 0.000 0.906 145 S CB -0.385 62.802 63.200 -0.022 0.000 0.789 145 S HN 0.345 nan 8.310 nan 0.000 0.513 146 L N 2.214 123.470 121.223 0.056 0.000 2.436 146 L HA 0.250 4.574 4.340 -0.027 0.000 0.265 146 L C 1.083 178.030 176.870 0.129 0.000 1.168 146 L CA -0.455 54.464 54.840 0.131 0.000 0.815 146 L CB 0.436 42.617 42.059 0.202 0.000 1.109 146 L HN 0.088 nan 8.230 nan 0.000 0.462 147 D N 0.036 120.528 120.400 0.154 0.000 2.144 147 D HA -0.083 4.541 4.640 -0.027 0.000 0.199 147 D C 0.590 176.974 176.300 0.141 0.000 0.984 147 D CA 1.102 55.182 54.000 0.133 0.000 0.834 147 D CB 0.287 41.175 40.800 0.146 0.000 0.955 147 D HN 0.365 nan 8.370 nan 0.000 0.465 148 S N -1.513 114.298 115.700 0.185 0.000 2.588 148 S HA 0.426 4.880 4.470 -0.027 0.000 0.275 148 S C -2.744 171.985 174.600 0.215 0.000 1.130 148 S CA -1.320 56.983 58.200 0.171 0.000 0.855 148 S CB 2.228 65.537 63.200 0.181 0.000 1.116 148 S HN -0.220 nan 8.310 nan 0.000 0.472 149 P HA 0.298 nan 4.420 nan 0.000 0.214 149 P C -0.666 176.920 177.300 0.476 0.000 1.849 149 P CA -0.184 63.075 63.100 0.265 0.000 1.022 149 P CB -0.313 31.474 31.700 0.145 0.000 1.912 150 V N 0.041 120.250 119.914 0.492 0.000 3.130 150 V HA 0.858 4.962 4.120 -0.027 0.000 0.310 150 V C -0.899 175.317 176.094 0.203 0.000 1.158 150 V CA -1.441 61.054 62.300 0.326 0.000 1.029 150 V CB 2.248 34.142 31.823 0.117 0.000 1.057 150 V HN 0.186 nan 8.190 nan 0.000 0.436 151 F N -0.201 119.559 119.950 -0.317 0.000 2.599 151 F HA 0.984 5.495 4.527 -0.026 0.000 0.311 151 F C -0.217 175.303 175.800 -0.466 0.000 1.076 151 F CA -0.287 57.367 58.000 -0.578 0.000 0.937 151 F CB 1.756 40.066 39.000 -1.150 0.000 1.282 151 F HN 0.855 nan 8.300 nan 0.000 0.460 152 T N -0.252 114.076 114.554 -0.376 0.000 2.924 152 T HA 0.883 5.217 4.350 -0.027 0.000 0.291 152 T C -0.926 173.540 174.700 -0.391 0.000 1.045 152 T CA -0.700 61.063 62.100 -0.561 0.000 1.015 152 T CB 1.624 70.044 68.868 -0.747 0.000 1.103 152 T HN 1.286 nan 8.240 nan 0.000 0.496 153 A N 1.338 123.868 122.820 -0.483 0.000 2.330 153 A HA 0.664 4.968 4.320 -0.027 0.000 0.313 153 A C -0.899 176.367 177.584 -0.530 0.000 1.124 153 A CA -0.663 51.060 52.037 -0.524 0.000 0.774 153 A CB 1.192 20.033 19.000 -0.265 0.000 1.198 153 A HN 0.831 nan 8.150 nan 0.000 0.465 154 D N 3.314 123.415 120.400 -0.499 0.000 2.412 154 D HA 0.393 5.017 4.640 -0.027 0.000 0.276 154 D C -0.821 175.317 176.300 -0.270 0.000 1.196 154 D CA 0.007 53.869 54.000 -0.230 0.000 0.905 154 D CB 0.083 40.889 40.800 0.010 0.000 1.081 154 D HN 0.437 nan 8.370 nan 0.000 0.502 155 L N 1.430 122.466 121.223 -0.311 0.000 2.357 155 L HA 0.681 5.005 4.340 -0.027 0.000 0.273 155 L C 1.299 178.076 176.870 -0.154 0.000 1.080 155 L CA -0.876 53.706 54.840 -0.430 0.000 0.803 155 L CB 1.756 43.444 42.059 -0.619 0.000 1.174 155 L HN 0.275 nan 8.230 nan 0.000 0.443 156 G N 0.266 109.042 108.800 -0.039 0.000 2.462 156 G HA2 0.286 4.230 3.960 -0.027 0.000 0.319 156 G HA3 0.286 4.230 3.960 -0.027 0.000 0.319 156 G C -1.587 173.380 174.900 0.112 0.000 1.171 156 G CA -0.306 44.839 45.100 0.076 0.000 0.920 156 G HN 0.479 nan 8.290 nan 0.000 0.499 157 Y N 1.613 121.828 120.300 -0.141 0.000 2.504 157 Y HA 0.271 4.808 4.550 -0.021 0.000 0.351 157 Y C 0.698 176.430 175.900 -0.279 0.000 0.988 157 Y CA -0.593 57.260 58.100 -0.411 0.000 1.239 157 Y CB -0.426 37.600 38.460 -0.723 0.000 1.128 157 Y HN 0.765 nan 8.280 nan 0.000 0.525 158 H N 2.703 121.510 119.070 -0.438 0.000 2.713 158 H HA -0.174 4.365 4.556 -0.027 0.000 0.311 158 H C -0.268 174.940 175.328 -0.200 0.000 1.175 158 H CA 0.793 56.598 56.048 -0.404 0.000 1.143 158 H CB -1.480 27.933 29.762 -0.581 0.000 1.434 158 H HN 0.771 nan 8.280 nan 0.000 0.418 163 G N -0.758 108.055 108.800 0.021 0.000 3.166 163 G HA2 0.744 4.687 3.960 -0.027 0.000 0.267 163 G HA3 0.744 4.687 3.960 -0.027 0.000 0.267 163 G C -1.548 173.309 174.900 -0.072 0.000 1.256 163 G CA -0.496 44.576 45.100 -0.047 0.000 0.859 163 G HN 0.660 nan 8.290 nan 0.000 0.590 164 T N -0.354 114.114 114.554 -0.143 0.000 2.900 164 T HA 0.540 4.874 4.350 -0.027 0.000 0.295 164 T C -1.740 172.786 174.700 -0.290 0.000 1.044 164 T CA -0.165 61.867 62.100 -0.115 0.000 0.995 164 T CB 1.702 70.566 68.868 -0.007 0.000 1.072 164 T HN 0.301 nan 8.240 nan 0.000 0.473 165 Y N 1.738 122.011 120.300 -0.046 0.000 2.330 165 Y HA 0.446 4.981 4.550 -0.025 0.000 0.336 165 Y C 0.759 176.642 175.900 -0.029 0.000 1.036 165 Y CA -0.513 57.546 58.100 -0.069 0.000 1.125 165 Y CB 1.207 39.689 38.460 0.036 0.000 1.194 165 Y HN 0.594 nan 8.280 nan 0.000 0.469 166 N N 2.558 121.224 118.700 -0.057 0.000 2.319 166 N HA 0.532 5.255 4.740 -0.027 0.000 0.305 166 N C -1.791 173.607 175.510 -0.186 0.000 1.103 166 N CA -0.728 52.306 53.050 -0.027 0.000 0.815 166 N CB 1.479 39.749 38.487 -0.362 0.000 1.288 166 N HN 0.301 nan 8.380 nan 0.000 0.493 167 F N 0.506 120.623 119.950 0.279 0.000 2.449 167 F HA 0.499 5.011 4.527 -0.025 0.000 0.342 167 F C 1.192 177.218 175.800 0.377 0.000 1.127 167 F CA -0.165 58.024 58.000 0.314 0.000 0.975 167 F CB 1.877 41.075 39.000 0.331 0.000 1.146 167 F HN 0.729 nan 8.300 nan 0.000 0.444 168 G N 2.790 111.853 108.800 0.438 0.000 2.195 168 G HA2 -0.226 3.718 3.960 -0.027 0.000 0.224 168 G HA3 -0.226 3.718 3.960 -0.027 0.000 0.224 168 G C -0.318 174.852 174.900 0.449 0.000 0.990 168 G CA 0.066 45.431 45.100 0.442 0.000 0.639 168 G HN 0.909 nan 8.290 nan 0.000 0.514 169 F N -1.408 118.650 119.950 0.181 0.000 2.713 169 F HA 0.816 5.327 4.527 -0.026 0.000 0.311 169 F C -1.024 174.878 175.800 0.169 0.000 1.141 169 F CA -1.921 56.173 58.000 0.156 0.000 0.939 169 F CB 1.044 40.128 39.000 0.141 0.000 1.325 169 F HN 0.010 nan 8.300 nan 0.000 0.453 170 I N 1.933 122.574 120.570 0.118 0.000 2.378 170 I HA 0.232 4.386 4.170 -0.027 0.000 0.291 170 I C -1.048 175.153 176.117 0.141 0.000 0.992 170 I CA -0.512 60.834 61.300 0.077 0.000 1.154 170 I CB 1.463 39.582 38.000 0.199 0.000 1.315 170 I HN 0.571 nan 8.210 nan 0.000 0.448 171 D N 4.468 124.907 120.400 0.064 0.000 2.365 171 D HA 0.044 4.667 4.640 -0.027 0.000 0.237 171 D C 1.354 177.631 176.300 -0.038 0.000 1.190 171 D CA -0.132 53.932 54.000 0.106 0.000 0.867 171 D CB 1.195 42.040 40.800 0.075 0.000 1.050 171 D HN 0.664 nan 8.370 nan 0.000 0.491 172 T N -0.288 114.242 114.554 -0.040 0.000 3.007 172 T HA -0.178 4.156 4.350 -0.027 0.000 0.270 172 T C 1.590 175.984 174.700 -0.510 0.000 1.107 172 T CA 1.541 63.469 62.100 -0.287 0.000 1.118 172 T CB -0.346 68.435 68.868 -0.145 0.000 0.889 172 T HN 0.389 nan 8.240 nan 0.000 0.506 173 T N -1.583 112.791 114.554 -0.299 0.000 3.100 173 T HA 0.477 4.811 4.350 -0.027 0.000 0.253 173 T C 1.976 176.496 174.700 -0.300 0.000 1.118 173 T CA 0.364 62.305 62.100 -0.266 0.000 1.058 173 T CB -0.327 68.465 68.868 -0.125 0.000 0.953 173 T HN 0.445 nan 8.240 nan 0.000 0.515 174 A N 0.458 123.055 122.820 -0.371 0.000 2.238 174 A HA 0.465 4.769 4.320 -0.027 0.000 0.208 174 A C 0.513 177.912 177.584 -0.309 0.000 1.177 174 A CA -0.116 51.737 52.037 -0.307 0.000 0.804 174 A CB -0.566 18.264 19.000 -0.284 0.000 0.823 174 A HN 0.880 nan 8.150 nan 0.000 0.482 175 Y N -3.132 116.910 120.300 -0.430 0.000 2.655 175 Y HA 0.679 5.212 4.550 -0.029 0.000 0.336 175 Y C -0.396 175.384 175.900 -0.200 0.000 1.154 175 Y CA -0.776 57.125 58.100 -0.331 0.000 1.055 175 Y CB 0.606 38.785 38.460 -0.468 0.000 1.295 175 Y HN 0.001 nan 8.280 nan 0.000 0.465 176 T N -1.002 113.579 114.554 0.045 0.000 2.908 176 T HA 0.742 5.076 4.350 -0.027 0.000 0.290 176 T C 0.451 175.194 174.700 0.072 0.000 1.034 176 T CA -0.210 61.864 62.100 -0.042 0.000 1.010 176 T CB 1.099 69.946 68.868 -0.036 0.000 1.068 176 T HN 2.230 nan 8.240 nan 0.000 0.481 177 G N 1.955 110.766 108.800 0.019 0.000 2.547 177 G HA2 -0.017 3.926 3.960 -0.027 0.000 0.271 177 G HA3 -0.017 3.926 3.960 -0.027 0.000 0.271 177 G C 0.030 175.001 174.900 0.119 0.000 1.209 177 G CA 0.216 45.336 45.100 0.033 0.000 0.959 177 G HN 2.162 nan 8.290 nan 0.000 0.563 178 S N -0.981 114.776 115.700 0.095 0.000 2.599 178 S HA 0.760 5.214 4.470 -0.027 0.000 0.294 178 S C -0.057 174.537 174.600 -0.010 0.000 1.094 178 S CA -0.620 57.651 58.200 0.120 0.000 0.931 178 S CB 2.017 65.256 63.200 0.065 0.000 1.093 178 S HN 0.969 nan 8.310 nan 0.000 0.488 179 I N 2.134 122.628 120.570 -0.128 0.000 2.556 179 I HA 0.161 4.315 4.170 -0.027 0.000 0.284 179 I C 0.276 176.210 176.117 -0.305 0.000 1.114 179 I CA 0.217 61.296 61.300 -0.368 0.000 1.418 179 I CB 0.825 38.496 38.000 -0.547 0.000 1.394 179 I HN 0.634 nan 8.210 nan 0.000 0.552 180 T N 5.815 120.197 114.554 -0.286 0.000 2.829 180 T HA 0.416 4.750 4.350 -0.027 0.000 0.282 180 T C -0.661 173.877 174.700 -0.269 0.000 0.990 180 T CA -0.266 61.727 62.100 -0.178 0.000 1.028 180 T CB 0.521 69.329 68.868 -0.100 0.000 0.951 180 T HN 0.156 nan 8.240 nan 0.000 0.460 181 Y N 1.126 121.409 120.300 -0.029 0.000 2.387 181 Y HA 0.595 5.130 4.550 -0.025 0.000 0.330 181 Y C 0.900 176.806 175.900 0.011 0.000 1.133 181 Y CA -0.484 57.594 58.100 -0.036 0.000 1.152 181 Y CB 2.055 40.495 38.460 -0.033 0.000 1.215 181 Y HN 0.543 nan 8.280 nan 0.000 0.466 182 T N 1.004 115.666 114.554 0.179 0.000 2.896 182 T HA 0.778 5.112 4.350 -0.027 0.000 0.297 182 T C -0.011 174.813 174.700 0.207 0.000 1.108 182 T CA -0.361 61.851 62.100 0.187 0.000 1.004 182 T CB 0.860 69.855 68.868 0.211 0.000 1.159 182 T HN 0.835 nan 8.240 nan 0.000 0.499 183 A N 2.002 124.946 122.820 0.206 0.000 2.662 183 A HA 0.683 4.987 4.320 -0.027 0.000 0.234 183 A C 0.533 178.259 177.584 0.237 0.000 1.851 183 A CA -0.043 52.104 52.037 0.183 0.000 0.877 183 A CB -0.623 18.465 19.000 0.147 0.000 1.697 183 A HN 0.860 nan 8.150 nan 0.000 0.700 184 S N -2.439 113.340 115.700 0.132 0.000 2.557 184 S HA 0.480 4.934 4.470 -0.027 0.000 0.291 184 S C 0.246 174.802 174.600 -0.073 0.000 1.116 184 S CA 0.113 58.331 58.200 0.029 0.000 0.992 184 S CB 1.222 64.473 63.200 0.084 0.000 1.028 184 S HN 1.058 nan 8.310 nan 0.000 0.484 185 T N 1.378 115.792 114.554 -0.233 0.000 3.145 185 T HA 0.293 4.627 4.350 -0.027 0.000 0.255 185 T C 1.198 175.752 174.700 -0.244 0.000 1.039 185 T CA -0.207 61.643 62.100 -0.417 0.000 0.928 185 T CB -0.048 68.317 68.868 -0.838 0.000 1.029 185 T HN 0.562 nan 8.240 nan 0.000 0.554 186 K N 1.151 121.480 120.400 -0.119 0.000 2.280 186 K HA 0.018 4.322 4.320 -0.027 0.000 0.202 186 K C 1.845 178.404 176.600 -0.068 0.000 1.047 186 K CA 1.053 57.292 56.287 -0.080 0.000 0.942 186 K CB 0.069 32.553 32.500 -0.026 0.000 0.739 186 K HN 0.419 nan 8.250 nan 0.000 0.457 187 Q N -1.490 118.281 119.800 -0.048 0.000 2.179 187 Q HA 0.142 4.466 4.340 -0.027 0.000 0.213 187 Q C 0.188 175.991 176.000 -0.328 0.000 0.833 187 Q CA 0.299 56.052 55.803 -0.084 0.000 0.990 187 Q CB 1.552 30.356 28.738 0.111 0.000 1.132 187 Q HN 0.480 nan 8.270 nan 0.000 0.493 188 G N 0.647 109.290 108.800 -0.260 0.000 2.157 188 G HA2 -0.269 3.675 3.960 -0.027 0.000 0.248 188 G HA3 -0.269 3.675 3.960 -0.027 0.000 0.248 188 G C -0.164 174.658 174.900 -0.130 0.000 0.979 188 G CA -0.087 44.864 45.100 -0.248 0.000 0.650 188 G HN 0.298 nan 8.290 nan 0.000 0.529 189 F N -1.683 118.416 119.950 0.249 0.000 2.541 189 F HA 0.659 5.171 4.527 -0.026 0.000 0.331 189 F C 0.419 176.449 175.800 0.383 0.000 1.057 189 F CA -1.511 56.700 58.000 0.352 0.000 0.975 189 F CB 0.860 40.058 39.000 0.331 0.000 1.246 189 F HN -0.013 nan 8.300 nan 0.000 0.484 190 W N 2.133 123.883 121.300 0.751 0.000 1.828 190 W HA 0.232 4.876 4.660 -0.026 0.000 0.470 190 W C 0.079 176.948 176.519 0.584 0.000 0.786 190 W CA -0.112 57.623 57.345 0.650 0.000 1.816 190 W CB -0.250 29.563 29.460 0.588 0.000 1.798 190 W HN 0.327 nan 8.180 nan 0.000 0.252 191 E N 3.819 124.398 120.200 0.632 0.000 2.204 191 E HA 0.369 4.703 4.350 -0.027 0.000 0.276 191 E C -0.229 176.694 176.600 0.538 0.000 0.974 191 E CA -0.698 56.027 56.400 0.542 0.000 0.815 191 E CB 1.408 31.338 29.700 0.383 0.000 1.119 191 E HN 0.338 nan 8.360 nan 0.000 0.393 192 W N 1.753 123.193 121.300 0.233 0.000 2.961 192 W HA 0.491 5.133 4.660 -0.030 0.000 0.368 192 W C -1.820 174.789 176.519 0.149 0.000 1.213 192 W CA -0.860 56.592 57.345 0.178 0.000 1.173 192 W CB 0.710 30.279 29.460 0.182 0.000 1.487 192 W HN 0.316 nan 8.180 nan 0.000 0.585 193 T N 2.120 116.739 114.554 0.110 0.000 2.864 193 T HA 0.290 4.624 4.350 -0.027 0.000 0.299 193 T C -0.312 174.320 174.700 -0.112 0.000 1.011 193 T CA -0.195 61.839 62.100 -0.111 0.000 0.975 193 T CB 1.423 70.317 68.868 0.042 0.000 0.962 193 T HN 0.529 nan 8.240 nan 0.000 0.448 194 S N 1.714 117.124 115.700 -0.484 0.000 2.592 194 S HA 0.250 4.704 4.470 -0.027 0.000 0.271 194 S C 1.507 176.157 174.600 0.083 0.000 1.326 194 S CA -0.323 57.769 58.200 -0.179 0.000 1.024 194 S CB 0.498 63.557 63.200 -0.234 0.000 0.921 194 S HN 0.807 nan 8.310 nan 0.000 0.527 195 T N 0.866 115.553 114.554 0.221 0.000 3.107 195 T HA 0.548 4.882 4.350 -0.027 0.000 0.249 195 T C 0.873 175.726 174.700 0.256 0.000 1.096 195 T CA 0.182 62.420 62.100 0.229 0.000 1.012 195 T CB -0.279 68.742 68.868 0.256 0.000 0.977 195 T HN 1.136 nan 8.240 nan 0.000 0.527 196 G N 0.696 109.622 108.800 0.209 0.000 2.352 196 G HA2 0.422 4.366 3.960 -0.027 0.000 0.283 196 G HA3 0.422 4.366 3.960 -0.027 0.000 0.283 196 G C -2.022 172.744 174.900 -0.222 0.000 1.308 196 G CA -0.512 44.460 45.100 -0.214 0.000 0.892 196 G HN 0.711 nan 8.290 nan 0.000 0.504 197 Y N -2.197 117.586 120.300 -0.863 0.000 2.638 197 Y HA 0.916 5.449 4.550 -0.028 0.000 0.335 197 Y C -0.442 175.098 175.900 -0.600 0.000 1.155 197 Y CA -1.105 56.659 58.100 -0.559 0.000 1.046 197 Y CB 1.234 39.468 38.460 -0.377 0.000 1.303 197 Y HN 1.926 nan 8.280 nan 0.000 0.460 198 A N 1.223 123.789 122.820 -0.423 0.000 2.549 198 A HA 0.747 5.051 4.320 -0.027 0.000 0.297 198 A C -2.050 175.402 177.584 -0.219 0.000 1.061 198 A CA -0.849 50.991 52.037 -0.328 0.000 0.690 198 A CB 1.634 20.572 19.000 -0.103 0.000 1.287 198 A HN 0.865 nan 8.150 nan 0.000 0.402 199 V N 2.638 122.513 119.914 -0.066 0.000 2.370 199 V HA 0.603 4.706 4.120 -0.027 0.000 0.279 199 V C 1.280 177.362 176.094 -0.021 0.000 1.029 199 V CA 0.936 63.265 62.300 0.049 0.000 0.870 199 V CB 0.112 31.995 31.823 0.101 0.000 0.984 199 V HN 2.225 nan 8.190 nan 0.000 0.451 200 G N 5.364 114.160 108.800 -0.006 0.000 2.611 200 G HA2 -0.312 3.632 3.960 -0.027 0.000 0.301 200 G HA3 -0.312 3.632 3.960 -0.027 0.000 0.301 200 G C 0.800 175.670 174.900 -0.049 0.000 1.233 200 G CA 0.517 45.594 45.100 -0.038 0.000 0.993 200 G HN 1.532 nan 8.290 nan 0.000 0.553 201 S N 0.791 116.460 115.700 -0.053 0.000 2.622 201 S HA 0.557 5.011 4.470 -0.027 0.000 0.236 201 S C 1.408 175.977 174.600 -0.051 0.000 0.956 201 S CA 0.739 58.908 58.200 -0.050 0.000 0.971 201 S CB 0.512 63.685 63.200 -0.045 0.000 0.782 201 S HN 1.586 nan 8.310 nan 0.000 0.468 202 G N 1.414 110.179 108.800 -0.058 0.000 2.908 202 G HA2 0.489 4.433 3.960 -0.027 0.000 0.188 202 G HA3 0.489 4.433 3.960 -0.027 0.000 0.188 202 G C -0.280 174.580 174.900 -0.068 0.000 1.903 202 G CA -0.266 44.797 45.100 -0.062 0.000 0.883 202 G HN 0.451 nan 8.290 nan 0.000 0.515 203 F N -0.761 119.061 119.950 -0.213 0.000 2.740 203 F HA 0.711 5.219 4.527 -0.031 0.000 0.357 203 F C -0.432 175.208 175.800 -0.266 0.000 1.141 203 F CA -0.841 57.001 58.000 -0.263 0.000 1.044 203 F CB 2.216 41.102 39.000 -0.190 0.000 1.430 203 F HN 0.363 nan 8.300 nan 0.000 0.518 204 S N 1.506 117.041 115.700 -0.275 0.000 2.668 204 S HA 0.588 5.042 4.470 -0.027 0.000 0.277 204 S C -1.387 173.171 174.600 -0.069 0.000 1.170 204 S CA -0.176 57.973 58.200 -0.086 0.000 0.994 204 S CB 1.083 64.327 63.200 0.073 0.000 1.051 204 S HN 0.984 nan 8.310 nan 0.000 0.484 205 T N 2.960 117.492 114.554 -0.036 0.000 3.291 205 T HA 0.444 4.778 4.350 -0.027 0.000 0.344 205 T C -1.150 173.574 174.700 0.040 0.000 1.293 205 T CA -0.374 61.736 62.100 0.015 0.000 1.108 205 T CB 1.347 70.240 68.868 0.041 0.000 1.231 205 T HN 0.494 nan 8.240 nan 0.000 0.474 206 S N 4.342 120.064 115.700 0.036 0.000 2.505 206 S HA 0.587 5.041 4.470 -0.027 0.000 0.276 206 S C 0.081 174.688 174.600 0.011 0.000 1.274 206 S CA -0.395 57.824 58.200 0.031 0.000 1.053 206 S CB -0.129 63.087 63.200 0.027 0.000 0.919 206 S HN 0.532 nan 8.310 nan 0.000 0.490 212 G N 1.560 110.294 108.800 -0.110 0.000 2.649 212 G HA2 0.662 4.606 3.960 -0.027 0.000 0.290 212 G HA3 0.662 4.606 3.960 -0.027 0.000 0.290 212 G C -0.930 174.072 174.900 0.171 0.000 1.426 212 G CA -0.781 44.341 45.100 0.036 0.000 0.794 212 G HN 0.579 nan 8.290 nan 0.000 0.483 213 I N -2.081 118.666 120.570 0.295 0.000 2.603 213 I HA 0.847 5.001 4.170 -0.027 0.000 0.300 213 I C 0.208 176.691 176.117 0.610 0.000 1.017 213 I CA -1.315 60.244 61.300 0.431 0.000 1.098 213 I CB 2.449 40.535 38.000 0.144 0.000 1.279 213 I HN 0.632 nan 8.210 nan 0.000 0.437 214 A N 3.556 126.802 122.820 0.709 0.000 2.343 214 A HA 0.408 4.712 4.320 -0.027 0.000 0.305 214 A C -0.742 177.141 177.584 0.499 0.000 1.308 214 A CA -0.114 52.279 52.037 0.593 0.000 0.949 214 A CB -0.179 19.057 19.000 0.393 0.000 1.148 214 A HN 0.729 nan 8.150 nan 0.000 0.545 215 D N 2.697 123.334 120.400 0.394 0.000 2.440 215 D HA 0.246 4.870 4.640 -0.027 0.000 0.252 215 D C 1.433 177.894 176.300 0.268 0.000 1.180 215 D CA 0.279 54.466 54.000 0.311 0.000 0.894 215 D CB 1.172 42.116 40.800 0.239 0.000 1.111 215 D HN 0.467 nan 8.370 nan 0.000 0.544 216 T N -0.122 114.580 114.554 0.246 0.000 2.929 216 T HA -0.023 4.311 4.350 -0.027 0.000 0.271 216 T C 1.687 176.523 174.700 0.228 0.000 1.085 216 T CA 0.832 63.066 62.100 0.224 0.000 1.125 216 T CB 0.000 69.005 68.868 0.228 0.000 0.874 216 T HN 0.320 nan 8.240 nan 0.000 0.494 217 G N 0.388 109.314 108.800 0.210 0.000 2.985 217 G HA2 0.267 4.211 3.960 -0.027 0.000 0.209 217 G HA3 0.267 4.211 3.960 -0.027 0.000 0.209 217 G C 0.246 175.250 174.900 0.174 0.000 1.165 217 G CA -0.160 45.050 45.100 0.184 0.000 0.776 217 G HN 0.493 nan 8.290 nan 0.000 0.541 218 T N 0.148 114.818 114.554 0.192 0.000 2.797 218 T HA 0.364 4.698 4.350 -0.027 0.000 0.279 218 T C 1.286 176.101 174.700 0.193 0.000 0.991 218 T CA -0.344 61.870 62.100 0.191 0.000 0.979 218 T CB 1.888 70.879 68.868 0.204 0.000 0.943 218 T HN -0.030 nan 8.240 nan 0.000 0.444 219 T N 3.190 117.837 114.554 0.157 0.000 2.896 219 T HA 0.159 4.492 4.350 -0.027 0.000 0.263 219 T C 0.980 175.679 174.700 -0.001 0.000 1.050 219 T CA 0.820 62.986 62.100 0.111 0.000 1.140 219 T CB -0.010 68.865 68.868 0.012 0.000 0.877 219 T HN 0.319 nan 8.240 nan 0.000 0.457 220 L N 0.436 121.603 121.223 -0.094 0.000 2.492 220 L HA 0.586 4.910 4.340 -0.027 0.000 0.263 220 L C -0.560 176.116 176.870 -0.323 0.000 1.062 220 L CA -1.269 53.365 54.840 -0.343 0.000 0.817 220 L CB 0.678 42.333 42.059 -0.672 0.000 1.441 220 L HN 0.087 nan 8.230 nan 0.000 0.493 221 L N 0.657 121.593 121.223 -0.478 0.000 2.276 221 L HA 0.404 4.728 4.340 -0.027 0.000 0.286 221 L C -1.442 175.078 176.870 -0.585 0.000 1.024 221 L CA -0.012 54.575 54.840 -0.422 0.000 0.826 221 L CB 0.327 42.148 42.059 -0.396 0.000 1.211 221 L HN 0.181 nan 8.230 nan 0.000 0.422 222 Y N 5.654 125.767 120.300 -0.313 0.000 2.328 222 Y HA 0.680 5.215 4.550 -0.025 0.000 0.336 222 Y C -0.269 175.420 175.900 -0.353 0.000 0.960 222 Y CA -0.377 57.568 58.100 -0.258 0.000 1.134 222 Y CB 1.624 39.981 38.460 -0.172 0.000 1.166 222 Y HN 0.509 nan 8.280 nan 0.000 0.464 223 L N 4.644 125.754 121.223 -0.188 0.000 2.277 223 L HA 0.651 4.975 4.340 -0.027 0.000 0.254 223 L C -2.549 174.230 176.870 -0.152 0.000 1.044 223 L CA -2.646 52.034 54.840 -0.265 0.000 0.842 223 L CB 2.666 44.492 42.059 -0.389 0.000 1.422 223 L HN 0.330 nan 8.230 nan 0.000 0.422 224 P HA 0.088 nan 4.420 nan 0.000 0.272 224 P C -0.150 177.117 177.300 -0.055 0.000 1.230 224 P CA -0.103 62.948 63.100 -0.083 0.000 0.788 224 P CB 0.775 32.425 31.700 -0.083 0.000 0.949 225 A N 1.717 124.534 122.820 -0.005 0.000 1.978 225 A HA -0.165 4.139 4.320 -0.027 0.000 0.220 225 A C 1.795 179.401 177.584 0.037 0.000 1.170 225 A CA 2.479 54.542 52.037 0.043 0.000 0.636 225 A CB -1.817 17.217 19.000 0.057 0.000 0.810 225 A HN 0.642 nan 8.150 nan 0.000 0.448 226 T N -3.790 110.767 114.554 0.005 0.000 3.067 226 T HA 0.093 4.427 4.350 -0.027 0.000 0.257 226 T C 1.534 176.217 174.700 -0.028 0.000 1.105 226 T CA 0.999 63.108 62.100 0.016 0.000 1.104 226 T CB -0.074 68.808 68.868 0.025 0.000 0.925 226 T HN 0.046 nan 8.240 nan 0.000 0.498 227 V N 1.100 120.939 119.914 -0.126 0.000 2.488 227 V HA -0.024 4.080 4.120 -0.027 0.000 0.246 227 V C 2.812 178.789 176.094 -0.194 0.000 1.046 227 V CA 0.835 62.953 62.300 -0.305 0.000 1.053 227 V CB -0.368 31.141 31.823 -0.522 0.000 0.679 227 V HN 0.348 nan 8.190 nan 0.000 0.458 228 V N -0.121 119.704 119.914 -0.148 0.000 2.427 228 V HA -0.228 3.876 4.120 -0.027 0.000 0.248 228 V C 2.689 178.754 176.094 -0.049 0.000 1.051 228 V CA 2.296 64.522 62.300 -0.124 0.000 1.048 228 V CB -0.459 31.347 31.823 -0.028 0.000 0.666 228 V HN 0.640 nan 8.190 nan 0.000 0.456 229 S N 0.052 115.771 115.700 0.032 0.000 2.399 229 S HA -0.169 4.285 4.470 -0.027 0.000 0.231 229 S C 2.065 176.699 174.600 0.056 0.000 1.022 229 S CA 1.550 59.800 58.200 0.084 0.000 0.983 229 S CB -0.238 63.047 63.200 0.143 0.000 0.803 229 S HN 0.609 nan 8.310 nan 0.000 0.480 230 A N -0.248 122.602 122.820 0.050 0.000 1.930 230 A HA 0.014 4.318 4.320 -0.027 0.000 0.217 230 A C 1.980 179.586 177.584 0.037 0.000 1.175 230 A CA 1.370 53.451 52.037 0.073 0.000 0.627 230 A CB -0.991 18.106 19.000 0.162 0.000 0.815 230 A HN 0.771 nan 8.150 nan 0.000 0.443 231 Y N -1.617 118.603 120.300 -0.133 0.000 2.184 231 Y HA -0.160 4.372 4.550 -0.031 0.000 0.290 231 Y C 1.952 177.603 175.900 -0.415 0.000 1.129 231 Y CA 1.639 59.565 58.100 -0.289 0.000 1.144 231 Y CB -0.234 37.899 38.460 -0.544 0.000 0.995 231 Y HN 0.412 nan 8.280 nan 0.000 0.513 232 W N -0.285 120.903 121.300 -0.186 0.000 2.800 232 W HA 0.124 4.772 4.660 -0.019 0.000 0.249 232 W C 2.265 178.668 176.519 -0.194 0.000 1.294 232 W CA 0.616 57.793 57.345 -0.281 0.000 1.402 232 W CB -0.085 29.096 29.460 -0.465 0.000 1.126 232 W HN 0.117 nan 8.180 nan 0.000 0.652 233 A N -0.337 122.491 122.820 0.015 0.000 2.216 233 A HA -0.140 4.163 4.320 -0.027 0.000 0.214 233 A C 1.794 179.350 177.584 -0.047 0.000 1.160 233 A CA 0.938 52.990 52.037 0.026 0.000 0.725 233 A CB -0.180 18.832 19.000 0.020 0.000 0.784 233 A HN 0.190 nan 8.150 nan 0.000 0.472 234 Q N -0.663 119.038 119.800 -0.165 0.000 2.360 234 Q HA 0.184 4.508 4.340 -0.027 0.000 0.202 234 Q C -0.452 175.449 176.000 -0.165 0.000 0.915 234 Q CA 0.335 56.027 55.803 -0.185 0.000 0.943 234 Q CB 0.463 29.019 28.738 -0.303 0.000 1.064 234 Q HN 0.346 nan 8.270 nan 0.000 0.511 235 V N 1.989 121.842 119.914 -0.101 0.000 2.378 235 V HA 0.094 4.198 4.120 -0.027 0.000 0.288 235 V C 1.123 177.273 176.094 0.094 0.000 1.016 235 V CA -0.022 62.276 62.300 -0.004 0.000 0.840 235 V CB 1.674 33.554 31.823 0.096 0.000 0.994 235 V HN 0.222 nan 8.190 nan 0.000 0.431 236 S N 2.985 118.731 115.700 0.077 0.000 2.428 236 S HA 0.022 4.476 4.470 -0.027 0.000 0.230 236 S C 1.135 175.799 174.600 0.107 0.000 1.014 236 S CA 0.541 58.787 58.200 0.076 0.000 0.957 236 S CB 0.070 63.304 63.200 0.057 0.000 0.784 236 S HN 0.896 nan 8.310 nan 0.000 0.499 237 G N 2.054 110.941 108.800 0.146 0.000 2.607 237 G HA2 0.586 4.530 3.960 -0.027 0.000 0.332 237 G HA3 0.586 4.530 3.960 -0.027 0.000 0.332 237 G C -0.689 174.319 174.900 0.180 0.000 1.046 237 G CA -0.804 44.382 45.100 0.143 0.000 1.099 237 G HN 0.638 nan 8.290 nan 0.000 0.451 238 K N -0.671 119.793 120.400 0.105 0.000 3.076 238 K HA 0.236 4.540 4.320 -0.027 0.000 0.314 238 K C -1.433 175.099 176.600 -0.113 0.000 1.113 238 K CA -0.898 55.423 56.287 0.056 0.000 0.860 238 K CB 0.150 32.662 32.500 0.019 0.000 1.435 238 K HN 0.197 nan 8.250 nan 0.000 0.374 239 S N 0.732 116.235 115.700 -0.328 0.000 2.474 239 S HA 0.307 4.761 4.470 -0.027 0.000 0.276 239 S C -0.745 173.694 174.600 -0.268 0.000 1.227 239 S CA -0.246 57.608 58.200 -0.577 0.000 1.050 239 S CB 0.457 63.264 63.200 -0.654 0.000 0.939 239 S HN 0.534 nan 8.310 nan 0.000 0.490 240 S N 3.698 119.271 115.700 -0.212 0.000 2.456 240 S HA 0.358 4.812 4.470 -0.027 0.000 0.316 240 S C 0.985 175.543 174.600 -0.070 0.000 1.089 240 S CA -0.649 57.494 58.200 -0.095 0.000 1.101 240 S CB 1.420 64.598 63.200 -0.037 0.000 0.995 240 S HN 0.734 nan 8.310 nan 0.000 0.468 241 S N 3.786 119.451 115.700 -0.059 0.000 2.406 241 S HA -0.043 4.411 4.470 -0.027 0.000 0.228 241 S C 2.041 176.629 174.600 -0.021 0.000 1.020 241 S CA 1.627 59.803 58.200 -0.041 0.000 0.965 241 S CB -0.401 62.776 63.200 -0.037 0.000 0.798 241 S HN 0.753 nan 8.310 nan 0.000 0.488 242 S N 0.303 115.992 115.700 -0.019 0.000 2.365 242 S HA -0.089 4.365 4.470 -0.027 0.000 0.225 242 S C 1.617 176.211 174.600 -0.010 0.000 1.039 242 S CA 1.828 60.019 58.200 -0.015 0.000 1.033 242 S CB -0.208 62.983 63.200 -0.015 0.000 0.887 242 S HN 0.453 nan 8.310 nan 0.000 0.447 243 V N -1.112 118.807 119.914 0.008 0.000 3.431 243 V HA 0.380 4.484 4.120 -0.027 0.000 0.253 243 V C 1.472 177.594 176.094 0.048 0.000 1.184 243 V CA 0.663 62.969 62.300 0.012 0.000 1.104 243 V CB 0.229 32.092 31.823 0.067 0.000 0.799 243 V HN 0.606 nan 8.190 nan 0.000 0.462 244 G N -0.628 108.220 108.800 0.080 0.000 2.154 244 G HA2 0.183 4.127 3.960 -0.027 0.000 0.186 244 G HA3 0.183 4.127 3.960 -0.027 0.000 0.186 244 G C 0.298 175.312 174.900 0.191 0.000 1.000 244 G CA -0.211 44.954 45.100 0.109 0.000 0.664 244 G HN 1.287 nan 8.290 nan 0.000 0.513 245 G N -1.650 107.233 108.800 0.139 0.000 2.321 245 G HA2 0.527 4.471 3.960 -0.027 0.000 0.296 245 G HA3 0.527 4.471 3.960 -0.027 0.000 0.296 245 G C -1.113 173.618 174.900 -0.282 0.000 1.287 245 G CA -0.644 44.435 45.100 -0.035 0.000 0.846 245 G HN 0.585 nan 8.290 nan 0.000 0.508 246 Y N 0.240 120.267 120.300 -0.455 0.000 2.377 246 Y HA 0.432 4.967 4.550 -0.024 0.000 0.330 246 Y C 1.110 176.612 175.900 -0.664 0.000 1.108 246 Y CA 0.291 57.988 58.100 -0.672 0.000 1.308 246 Y CB 1.369 39.016 38.460 -1.354 0.000 1.216 246 Y HN 0.520 nan 8.280 nan 0.000 0.518 247 V N 2.092 121.857 119.914 -0.249 0.000 3.001 247 V HA 0.852 4.956 4.120 -0.027 0.000 0.314 247 V C -0.994 175.118 176.094 0.029 0.000 1.099 247 V CA -1.295 60.948 62.300 -0.095 0.000 0.989 247 V CB 2.088 33.897 31.823 -0.023 0.000 1.040 247 V HN 0.626 nan 8.190 nan 0.000 0.434 248 F N -0.253 119.654 119.950 -0.072 0.000 2.686 248 F HA 1.007 5.520 4.527 -0.023 0.000 0.311 248 F C -3.272 172.573 175.800 0.074 0.000 1.128 248 F CA -2.792 55.223 58.000 0.025 0.000 0.946 248 F CB 1.076 40.145 39.000 0.115 0.000 1.336 248 F HN 0.416 nan 8.300 nan 0.000 0.457 249 P HA 0.191 nan 4.420 nan 0.000 0.276 249 P C 0.291 177.580 177.300 -0.018 0.000 1.235 249 P CA -0.245 62.854 63.100 -0.002 0.000 0.772 249 P CB 1.071 32.825 31.700 0.089 0.000 0.871 250 c N 1.675 120.185 118.600 -0.151 0.000 2.410 250 c HA -0.134 4.420 4.570 -0.027 0.000 0.281 250 c C 2.607 176.769 174.090 0.121 0.000 1.318 250 c CA 1.948 58.237 56.329 -0.067 0.000 1.776 250 c CB -1.773 40.707 42.510 -0.051 0.000 1.942 250 c HN 0.689 nan 8.230 nan 0.000 0.508 251 S N 0.944 116.709 115.700 0.108 0.000 2.555 251 S HA 0.218 4.672 4.470 -0.027 0.000 0.230 251 S C 0.832 175.542 174.600 0.183 0.000 0.978 251 S CA 0.589 58.866 58.200 0.129 0.000 0.934 251 S CB -0.345 62.907 63.200 0.087 0.000 0.766 251 S HN 0.595 nan 8.310 nan 0.000 0.533 252 A N 1.827 124.811 122.820 0.273 0.000 2.445 252 A HA 0.460 4.764 4.320 -0.027 0.000 0.242 252 A C 0.443 178.151 177.584 0.206 0.000 1.075 252 A CA -0.136 52.047 52.037 0.244 0.000 0.777 252 A CB -0.131 19.066 19.000 0.327 0.000 1.013 252 A HN 0.345 nan 8.150 nan 0.000 0.493 253 T N 3.774 118.404 114.554 0.125 0.000 2.727 253 T HA 0.389 4.723 4.350 -0.027 0.000 0.295 253 T C 0.230 174.952 174.700 0.036 0.000 0.915 253 T CA 0.130 62.283 62.100 0.088 0.000 1.066 253 T CB -0.295 68.608 68.868 0.059 0.000 0.891 253 T HN 0.408 nan 8.240 nan 0.000 0.516 254 L N 6.001 127.235 121.223 0.018 0.000 2.418 254 L HA 0.398 4.722 4.340 -0.027 0.000 0.265 254 L C -1.590 175.244 176.870 -0.060 0.000 1.143 254 L CA -2.055 52.739 54.840 -0.076 0.000 0.809 254 L CB 0.435 42.450 42.059 -0.072 0.000 1.124 254 L HN 0.380 nan 8.230 nan 0.000 0.456 255 P HA 0.167 nan 4.420 nan 0.000 0.278 255 P C -0.782 176.561 177.300 0.072 0.000 1.266 255 P CA -0.624 62.432 63.100 -0.073 0.000 0.807 255 P CB 0.954 32.542 31.700 -0.185 0.000 1.094 256 S N 0.101 115.834 115.700 0.054 0.000 2.600 256 S HA 0.446 4.900 4.470 -0.027 0.000 0.265 256 S C -0.574 174.159 174.600 0.223 0.000 1.325 256 S CA -0.340 57.911 58.200 0.084 0.000 1.002 256 S CB -0.005 63.190 63.200 -0.009 0.000 0.921 256 S HN 0.425 nan 8.310 nan 0.000 0.554 257 F N 0.420 120.385 119.950 0.026 0.000 2.539 257 F HA 0.512 5.023 4.527 -0.025 0.000 0.318 257 F C -0.472 175.380 175.800 0.086 0.000 1.135 257 F CA -0.299 57.735 58.000 0.056 0.000 0.915 257 F CB 1.967 40.893 39.000 -0.124 0.000 1.176 257 F HN 0.664 nan 8.300 nan 0.000 0.440 258 T N 7.217 121.532 114.554 -0.399 0.000 2.794 258 T HA 0.519 4.853 4.350 -0.027 0.000 0.280 258 T C -0.936 173.654 174.700 -0.184 0.000 0.987 258 T CA -0.206 61.768 62.100 -0.210 0.000 0.993 258 T CB 0.568 69.357 68.868 -0.131 0.000 0.939 258 T HN 0.420 nan 8.240 nan 0.000 0.449 259 F N 0.225 120.186 119.950 0.018 0.000 2.538 259 F HA 0.866 5.380 4.527 -0.023 0.000 0.325 259 F C 0.318 176.229 175.800 0.185 0.000 1.066 259 F CA -1.442 56.657 58.000 0.165 0.000 0.946 259 F CB 0.872 40.107 39.000 0.391 0.000 1.199 259 F HN 0.593 nan 8.300 nan 0.000 0.473 260 G N 1.052 110.131 108.800 0.465 0.000 2.377 260 G HA2 0.539 4.483 3.960 -0.027 0.000 0.299 260 G HA3 0.539 4.483 3.960 -0.027 0.000 0.299 260 G C -1.622 173.413 174.900 0.225 0.000 1.150 260 G CA -0.817 44.456 45.100 0.289 0.000 0.847 260 G HN 0.707 nan 8.290 nan 0.000 0.501 261 V N 2.854 122.779 119.914 0.018 0.000 2.357 261 V HA 0.625 4.729 4.120 -0.027 0.000 0.281 261 V C 1.137 177.242 176.094 0.018 0.000 1.015 261 V CA 0.356 62.674 62.300 0.030 0.000 0.827 261 V CB 0.188 31.871 31.823 -0.234 0.000 1.018 261 V HN 1.542 nan 8.190 nan 0.000 0.432 262 G N 5.180 114.042 108.800 0.102 0.000 2.672 262 G HA2 -0.354 3.590 3.960 -0.027 0.000 0.324 262 G HA3 -0.354 3.590 3.960 -0.027 0.000 0.324 262 G C 1.128 176.027 174.900 -0.002 0.000 1.286 262 G CA 0.912 46.050 45.100 0.063 0.000 1.004 262 G HN 1.412 nan 8.290 nan 0.000 0.548 263 S N 0.613 116.287 115.700 -0.043 0.000 2.593 263 S HA 0.637 5.091 4.470 -0.027 0.000 0.217 263 S C 0.939 175.440 174.600 -0.166 0.000 0.966 263 S CA 1.131 59.266 58.200 -0.109 0.000 0.914 263 S CB 0.148 63.299 63.200 -0.082 0.000 0.776 263 S HN 1.891 nan 8.310 nan 0.000 0.523 264 A N 1.905 124.635 122.820 -0.151 0.000 2.256 264 A HA 0.826 5.130 4.320 -0.027 0.000 0.318 264 A C 0.007 177.440 177.584 -0.252 0.000 1.103 264 A CA -0.918 51.007 52.037 -0.187 0.000 0.860 264 A CB 0.817 19.720 19.000 -0.161 0.000 1.182 264 A HN 0.309 nan 8.150 nan 0.000 0.501 265 R N 0.816 121.149 120.500 -0.279 0.000 2.532 265 R HA 0.429 4.753 4.340 -0.027 0.000 0.297 265 R C -1.459 174.610 176.300 -0.385 0.000 0.984 265 R CA -0.525 55.377 56.100 -0.330 0.000 0.884 265 R CB 1.353 31.469 30.300 -0.306 0.000 1.182 265 R HN 0.591 nan 8.270 nan 0.000 0.442 266 I N 3.081 123.273 120.570 -0.630 0.000 2.359 266 I HA 0.316 4.470 4.170 -0.027 0.000 0.294 266 I C 0.294 176.122 176.117 -0.482 0.000 0.987 266 I CA -0.944 59.967 61.300 -0.648 0.000 1.225 266 I CB 1.758 39.131 38.000 -1.046 0.000 1.366 266 I HN 0.157 nan 8.210 nan 0.000 0.466 267 V N 7.343 127.106 119.914 -0.252 0.000 2.328 267 V HA 0.358 4.462 4.120 -0.027 0.000 0.278 267 V C 0.402 176.437 176.094 -0.098 0.000 1.021 267 V CA -0.565 61.649 62.300 -0.143 0.000 0.838 267 V CB 1.447 33.186 31.823 -0.140 0.000 0.999 267 V HN 0.433 nan 8.190 nan 0.000 0.447 268 I N 7.970 128.544 120.570 0.008 0.000 2.452 268 I HA 0.244 4.398 4.170 -0.027 0.000 0.287 268 I C -2.199 173.803 176.117 -0.192 0.000 1.079 268 I CA -1.526 59.739 61.300 -0.058 0.000 1.387 268 I CB 0.849 38.941 38.000 0.153 0.000 1.404 268 I HN 0.370 nan 8.210 nan 0.000 0.522 269 P HA 0.072 nan 4.420 nan 0.000 0.275 269 P C 0.929 178.105 177.300 -0.207 0.000 1.228 269 P CA -0.068 62.796 63.100 -0.393 0.000 0.786 269 P CB 0.976 32.256 31.700 -0.700 0.000 0.927 270 G N 1.478 110.236 108.800 -0.070 0.000 2.443 270 G HA2 -0.209 3.735 3.960 -0.027 0.000 0.219 270 G HA3 -0.209 3.735 3.960 -0.027 0.000 0.219 270 G C 0.988 175.935 174.900 0.078 0.000 1.131 270 G CA 0.422 45.534 45.100 0.020 0.000 0.775 270 G HN 0.400 nan 8.290 nan 0.000 0.547 271 D N -0.155 120.295 120.400 0.084 0.000 2.218 271 D HA -0.086 4.538 4.640 -0.027 0.000 0.204 271 D C 1.727 178.202 176.300 0.291 0.000 0.976 271 D CA 0.605 54.730 54.000 0.210 0.000 0.853 271 D CB -0.123 40.799 40.800 0.203 0.000 0.939 271 D HN 0.348 nan 8.370 nan 0.000 0.481 272 Y N 0.256 120.475 120.300 -0.135 0.000 2.509 272 Y HA 0.068 4.607 4.550 -0.017 0.000 0.293 272 Y C 2.225 178.221 175.900 0.161 0.000 1.133 272 Y CA -0.096 57.963 58.100 -0.068 0.000 1.283 272 Y CB -0.319 38.070 38.460 -0.119 0.000 1.001 272 Y HN 0.034 nan 8.280 nan 0.000 0.555 273 I N -0.930 119.813 120.570 0.288 0.000 3.427 273 I HA -0.052 4.102 4.170 -0.027 0.000 0.288 273 I C 0.486 176.823 176.117 0.367 0.000 1.249 273 I CA 0.268 61.688 61.300 0.201 0.000 1.421 273 I CB 0.164 38.141 38.000 -0.039 0.000 1.086 273 I HN -0.102 nan 8.210 nan 0.000 0.448 274 D N 0.942 121.596 120.400 0.423 0.000 2.383 274 D HA -0.063 4.561 4.640 -0.027 0.000 0.245 274 D C 0.784 177.418 176.300 0.557 0.000 1.263 274 D CA 0.085 54.460 54.000 0.626 0.000 0.936 274 D CB 0.515 41.652 40.800 0.562 0.000 1.053 274 D HN 0.035 nan 8.370 nan 0.000 0.507 275 F N 3.463 123.679 119.950 0.445 0.000 2.074 275 F HA 0.174 4.684 4.527 -0.029 0.000 0.293 275 F C 1.522 177.504 175.800 0.304 0.000 1.116 275 F CA 1.756 59.972 58.000 0.360 0.000 1.212 275 F CB -0.103 39.130 39.000 0.388 0.000 0.998 275 F HN 0.511 nan 8.300 nan 0.000 0.471 276 G N -1.578 107.412 108.800 0.317 0.000 2.333 276 G HA2 0.251 4.195 3.960 -0.027 0.000 0.288 276 G HA3 0.251 4.195 3.960 -0.027 0.000 0.288 276 G C -3.075 171.895 174.900 0.116 0.000 1.286 276 G CA -0.741 44.431 45.100 0.120 0.000 0.865 276 G HN -0.065 nan 8.290 nan 0.000 0.506 277 P HA 0.329 nan 4.420 nan 0.000 0.276 277 P C 1.331 178.644 177.300 0.022 0.000 1.244 277 P CA -0.486 62.617 63.100 0.005 0.000 0.801 277 P CB 0.997 32.684 31.700 -0.022 0.000 1.006 278 I N -1.767 118.808 120.570 0.008 0.000 2.439 278 I HA 0.008 4.162 4.170 -0.027 0.000 0.251 278 I C 0.773 176.876 176.117 -0.022 0.000 1.139 278 I CA 1.196 62.500 61.300 0.007 0.000 1.438 278 I CB -0.148 37.859 38.000 0.012 0.000 1.085 278 I HN 0.140 nan 8.210 nan 0.000 0.427 279 S N -0.353 115.334 115.700 -0.022 0.000 2.564 279 S HA 0.421 4.875 4.470 -0.027 0.000 0.274 279 S C -0.221 174.364 174.600 -0.025 0.000 1.124 279 S CA -0.565 57.620 58.200 -0.026 0.000 0.869 279 S CB 1.664 64.848 63.200 -0.026 0.000 1.105 279 S HN 0.270 nan 8.310 nan 0.000 0.472 280 T N 2.340 116.877 114.554 -0.027 0.000 2.908 280 T HA 0.428 4.762 4.350 -0.027 0.000 0.301 280 T C 1.199 175.884 174.700 -0.025 0.000 1.019 280 T CA 1.445 63.528 62.100 -0.028 0.000 1.152 280 T CB 0.217 69.067 68.868 -0.030 0.000 0.966 280 T HN 1.512 nan 8.240 nan 0.000 0.540 281 G N 2.755 111.540 108.800 -0.025 0.000 2.130 281 G HA2 -0.233 3.711 3.960 -0.027 0.000 0.216 281 G HA3 -0.233 3.711 3.960 -0.027 0.000 0.216 281 G C 0.256 175.143 174.900 -0.020 0.000 0.999 281 G CA -0.119 44.968 45.100 -0.021 0.000 0.686 281 G HN 1.057 nan 8.290 nan 0.000 0.515 282 S N -1.667 113.983 115.700 -0.083 0.000 4.218 282 S HA -0.162 4.292 4.470 -0.027 0.000 0.818 282 S C 0.780 175.262 174.600 -0.197 0.000 1.245 282 S CA 0.835 58.949 58.200 -0.143 0.000 0.988 282 S CB -0.326 62.827 63.200 -0.078 0.000 1.713 282 S HN 1.316 nan 8.310 nan 0.000 0.312 283 c N 3.889 122.231 118.600 -0.429 0.000 2.595 283 c HA 0.776 5.330 4.570 -0.027 0.000 0.338 283 c C 0.029 173.963 174.090 -0.260 0.000 1.219 283 c CA -0.750 55.368 56.329 -0.352 0.000 1.811 283 c CB 1.147 43.247 42.510 -0.683 0.000 2.313 283 c HN 0.796 nan 8.230 nan 0.000 0.499 284 F N 1.272 121.202 119.950 -0.033 0.000 2.404 284 F HA 0.592 5.104 4.527 -0.025 0.000 0.339 284 F C 0.622 176.666 175.800 0.406 0.000 1.105 284 F CA -0.083 57.993 58.000 0.127 0.000 1.087 284 F CB 0.775 39.860 39.000 0.142 0.000 1.143 284 F HN 0.655 nan 8.300 nan 0.000 0.491 285 G N 2.365 111.018 108.800 -0.246 0.000 2.448 285 G HA2 0.413 4.357 3.960 -0.027 0.000 0.285 285 G HA3 0.413 4.357 3.960 -0.027 0.000 0.285 285 G C 0.631 175.551 174.900 0.034 0.000 1.176 285 G CA -0.353 44.888 45.100 0.234 0.000 0.852 285 G HN 1.020 nan 8.290 nan 0.000 0.530 286 G N -0.176 108.761 108.800 0.229 0.000 2.985 286 G HA2 0.221 4.165 3.960 -0.027 0.000 0.209 286 G HA3 0.221 4.165 3.960 -0.027 0.000 0.209 286 G C 0.457 175.239 174.900 -0.197 0.000 1.165 286 G CA -0.092 45.017 45.100 0.015 0.000 0.776 286 G HN 0.500 nan 8.290 nan 0.000 0.541 287 I N 1.115 121.606 120.570 -0.132 0.000 2.355 287 I HA 0.368 4.521 4.170 -0.027 0.000 0.288 287 I C -0.700 175.357 176.117 -0.099 0.000 0.999 287 I CA -0.612 60.492 61.300 -0.326 0.000 1.163 287 I CB 1.702 39.273 38.000 -0.715 0.000 1.316 287 I HN -0.054 nan 8.210 nan 0.000 0.454 288 Q N 3.204 122.847 119.800 -0.262 0.000 2.587 288 Q HA 0.495 4.819 4.340 -0.027 0.000 0.293 288 Q C -0.502 175.531 176.000 0.054 0.000 1.083 288 Q CA -0.667 55.110 55.803 -0.043 0.000 0.792 288 Q CB 2.310 31.001 28.738 -0.078 0.000 1.484 288 Q HN 0.605 nan 8.270 nan 0.000 0.446 295 A N 2.132 124.959 122.820 0.011 0.000 1.902 295 A HA 0.320 4.624 4.320 -0.027 0.000 0.217 295 A C 2.189 179.765 177.584 -0.014 0.000 1.181 295 A CA 1.869 53.905 52.037 -0.001 0.000 0.623 295 A CB -1.514 17.495 19.000 0.015 0.000 0.818 295 A HN 1.092 nan 8.150 nan 0.000 0.443 296 G N -0.828 107.963 108.800 -0.016 0.000 2.498 296 G HA2 -0.050 3.894 3.960 -0.027 0.000 0.219 296 G HA3 -0.050 3.894 3.960 -0.027 0.000 0.219 296 G C 1.306 176.167 174.900 -0.064 0.000 1.119 296 G CA 1.085 46.166 45.100 -0.031 0.000 0.766 296 G HN 0.508 nan 8.290 nan 0.000 0.552 297 I N -0.791 119.720 120.570 -0.098 0.000 3.939 297 I HA 0.212 4.366 4.170 -0.027 0.000 0.313 297 I C 2.028 178.100 176.117 -0.074 0.000 1.274 297 I CA 0.586 61.811 61.300 -0.124 0.000 1.301 297 I CB 0.489 38.347 38.000 -0.236 0.000 1.105 297 I HN 0.249 nan 8.210 nan 0.000 0.427 298 G N 2.705 111.470 108.800 -0.057 0.000 2.148 298 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.254 298 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.254 298 G C 0.150 175.031 174.900 -0.031 0.000 0.981 298 G CA 0.669 45.751 45.100 -0.030 0.000 0.670 298 G HN 0.469 nan 8.290 nan 0.000 0.528 299 I N -3.763 116.770 120.570 -0.061 0.000 2.913 299 I HA 0.623 4.777 4.170 -0.027 0.000 0.302 299 I C -0.581 175.480 176.117 -0.093 0.000 1.246 299 I CA -1.820 59.443 61.300 -0.061 0.000 1.010 299 I CB 1.322 39.284 38.000 -0.064 0.000 1.259 299 I HN -0.022 nan 8.210 nan 0.000 0.434 300 N N 3.903 122.546 118.700 -0.096 0.000 2.529 300 N HA 0.650 5.374 4.740 -0.027 0.000 0.278 300 N C -1.079 174.340 175.510 -0.152 0.000 1.146 300 N CA -0.389 52.565 53.050 -0.160 0.000 0.980 300 N CB 1.205 39.556 38.487 -0.226 0.000 1.124 300 N HN 0.493 nan 8.380 nan 0.000 0.458 301 I N 2.535 123.012 120.570 -0.155 0.000 2.411 301 I HA 0.223 4.377 4.170 -0.027 0.000 0.284 301 I C -0.832 175.202 176.117 -0.138 0.000 1.012 301 I CA -0.574 60.709 61.300 -0.029 0.000 1.119 301 I CB 0.842 38.897 38.000 0.093 0.000 1.261 301 I HN 0.396 nan 8.210 nan 0.000 0.448 302 F N 4.992 124.998 119.950 0.094 0.000 2.566 302 F HA 0.350 4.860 4.527 -0.029 0.000 0.349 302 F C 1.272 177.154 175.800 0.137 0.000 1.245 302 F CA -0.089 57.958 58.000 0.078 0.000 1.169 302 F CB 0.475 39.587 39.000 0.187 0.000 1.470 302 F HN 0.473 nan 8.300 nan 0.000 0.634 303 G N 1.274 110.194 108.800 0.199 0.000 2.583 303 G HA2 0.081 4.025 3.960 -0.027 0.000 0.280 303 G HA3 0.081 4.025 3.960 -0.027 0.000 0.280 303 G C 0.528 175.547 174.900 0.198 0.000 1.376 303 G CA -0.481 44.742 45.100 0.205 0.000 1.043 303 G HN 0.352 nan 8.290 nan 0.000 0.538 304 D N -0.967 119.558 120.400 0.207 0.000 2.218 304 D HA -0.121 4.503 4.640 -0.027 0.000 0.204 304 D C 2.648 179.088 176.300 0.233 0.000 0.976 304 D CA 0.486 54.624 54.000 0.230 0.000 0.853 304 D CB -0.131 40.881 40.800 0.353 0.000 0.939 304 D HN 0.052 nan 8.370 nan 0.000 0.481 305 V N 1.222 121.258 119.914 0.204 0.000 2.332 305 V HA -0.270 3.834 4.120 -0.027 0.000 0.248 305 V C 2.439 178.686 176.094 0.253 0.000 1.055 305 V CA 1.953 64.385 62.300 0.221 0.000 1.038 305 V CB -0.580 31.308 31.823 0.108 0.000 0.651 305 V HN 0.221 nan 8.190 nan 0.000 0.450 306 A N -0.486 122.465 122.820 0.217 0.000 1.874 306 A HA -0.030 4.274 4.320 -0.027 0.000 0.214 306 A C 2.128 179.941 177.584 0.382 0.000 1.189 306 A CA 1.281 53.508 52.037 0.316 0.000 0.615 306 A CB -0.412 18.732 19.000 0.240 0.000 0.830 306 A HN 0.492 nan 8.150 nan 0.000 0.443 307 L N 0.203 121.607 121.223 0.302 0.000 2.083 307 L HA -0.197 4.127 4.340 -0.027 0.000 0.209 307 L C 2.429 179.405 176.870 0.176 0.000 1.083 307 L CA 1.851 56.838 54.840 0.246 0.000 0.752 307 L CB -0.566 41.588 42.059 0.159 0.000 0.899 307 L HN 0.570 nan 8.230 nan 0.000 0.433 308 K N 0.731 121.235 120.400 0.172 0.000 2.504 308 K HA 0.045 4.349 4.320 -0.027 0.000 0.195 308 K C 1.675 178.448 176.600 0.289 0.000 1.036 308 K CA 0.921 57.288 56.287 0.134 0.000 0.984 308 K CB -0.094 32.465 32.500 0.098 0.000 0.788 308 K HN 0.173 nan 8.250 nan 0.000 0.488 309 A N 0.969 124.020 122.820 0.386 0.000 2.238 309 A HA 0.362 4.666 4.320 -0.027 0.000 0.208 309 A C 0.781 178.489 177.584 0.206 0.000 1.177 309 A CA 0.338 52.573 52.037 0.330 0.000 0.804 309 A CB -0.145 18.994 19.000 0.233 0.000 0.823 309 A HN 0.474 nan 8.150 nan 0.000 0.482 310 A N -1.223 121.723 122.820 0.209 0.000 2.469 310 A HA 0.664 4.968 4.320 -0.027 0.000 0.299 310 A C -0.962 176.685 177.584 0.105 0.000 1.098 310 A CA -0.599 51.538 52.037 0.167 0.000 0.737 310 A CB 0.673 19.839 19.000 0.278 0.000 1.312 310 A HN 0.455 nan 8.150 nan 0.000 0.414 311 F N 2.038 121.933 119.950 -0.092 0.000 2.411 311 F HA 0.567 5.077 4.527 -0.028 0.000 0.350 311 F C -0.514 175.056 175.800 -0.383 0.000 1.114 311 F CA -0.285 57.595 58.000 -0.200 0.000 1.135 311 F CB 1.106 40.001 39.000 -0.175 0.000 1.120 311 F HN 0.273 nan 8.300 nan 0.000 0.495 312 V N 7.005 126.344 119.914 -0.958 0.000 2.448 312 V HA 0.431 4.535 4.120 -0.027 0.000 0.295 312 V C -0.704 174.667 176.094 -1.206 0.000 1.025 312 V CA -0.919 60.719 62.300 -1.102 0.000 0.859 312 V CB 1.500 32.719 31.823 -1.006 0.000 0.988 312 V HN 0.545 nan 8.190 nan 0.000 0.431 313 V N 5.080 124.287 119.914 -1.179 0.000 2.370 313 V HA 0.452 4.556 4.120 -0.027 0.000 0.283 313 V C -0.586 174.894 176.094 -1.023 0.000 1.023 313 V CA -0.386 61.377 62.300 -0.895 0.000 0.857 313 V CB 1.297 32.809 31.823 -0.519 0.000 0.985 313 V HN 0.695 nan 8.190 nan 0.000 0.443 314 F N 3.741 123.023 119.950 -1.114 0.000 2.377 314 F HA 0.335 4.847 4.527 -0.026 0.000 0.360 314 F C 0.740 176.174 175.800 -0.610 0.000 1.147 314 F CA -0.411 56.786 58.000 -1.339 0.000 1.170 314 F CB 0.429 37.854 39.000 -2.624 0.000 1.339 314 F HN 0.522 nan 8.300 nan 0.000 0.552 315 N N 2.142 120.848 118.700 0.010 0.000 2.401 315 N HA 0.255 4.979 4.740 -0.027 0.000 0.255 315 N C 0.541 176.364 175.510 0.521 0.000 1.110 315 N CA -0.099 53.092 53.050 0.236 0.000 0.949 315 N CB 1.131 39.702 38.487 0.140 0.000 1.110 315 N HN 0.626 nan 8.380 nan 0.000 0.490 316 G N 2.160 111.326 108.800 0.609 0.000 3.936 316 G HA2 0.461 4.405 3.960 -0.027 0.000 0.296 316 G HA3 0.461 4.405 3.960 -0.027 0.000 0.296 316 G C 0.446 175.542 174.900 0.327 0.000 1.121 316 G CA -0.011 45.500 45.100 0.685 0.000 0.899 316 G HN 0.815 nan 8.290 nan 0.000 0.542 317 A N -0.087 122.879 122.820 0.243 0.000 2.454 317 A HA 0.368 4.672 4.320 -0.027 0.000 0.256 317 A C 1.455 179.108 177.584 0.115 0.000 1.132 317 A CA 0.481 52.597 52.037 0.132 0.000 0.810 317 A CB -0.032 19.022 19.000 0.091 0.000 1.083 317 A HN 0.207 nan 8.150 nan 0.000 0.516 318 T N 2.192 116.785 114.554 0.064 0.000 3.829 318 T HA 0.315 4.649 4.350 -0.027 0.000 0.251 318 T C -2.153 172.567 174.700 0.034 0.000 1.030 318 T CA 0.372 62.496 62.100 0.041 0.000 0.954 318 T CB -1.379 67.500 68.868 0.018 0.000 1.120 318 T HN 0.574 nan 8.240 nan 0.000 0.633 319 P HA 0.579 nan 4.420 nan 0.000 0.345 319 P C -1.125 176.320 177.300 0.242 0.000 1.403 319 P CA -0.628 62.616 63.100 0.239 0.000 1.348 319 P CB 2.276 34.143 31.700 0.278 0.000 2.287 320 T N -1.387 113.352 114.554 0.308 0.000 2.865 320 T HA 0.732 5.066 4.350 -0.027 0.000 0.294 320 T C -1.153 173.713 174.700 0.277 0.000 1.119 320 T CA -0.817 61.444 62.100 0.268 0.000 1.007 320 T CB 1.187 70.164 68.868 0.181 0.000 1.225 320 T HN 0.274 nan 8.240 nan 0.000 0.515 321 L N 0.906 122.209 121.223 0.132 0.000 2.329 321 L HA 0.821 5.145 4.340 -0.027 0.000 0.279 321 L C 0.165 176.846 176.870 -0.315 0.000 1.014 321 L CA -0.163 54.520 54.840 -0.262 0.000 0.814 321 L CB 1.419 43.253 42.059 -0.375 0.000 1.257 321 L HN 1.129 nan 8.230 nan 0.000 0.424 322 G N 3.279 111.666 108.800 -0.689 0.000 2.470 322 G HA2 0.621 4.565 3.960 -0.027 0.000 0.320 322 G HA3 0.621 4.565 3.960 -0.027 0.000 0.320 322 G C -1.626 172.700 174.900 -0.957 0.000 1.245 322 G CA -0.222 44.305 45.100 -0.956 0.000 0.935 322 G HN 0.307 nan 8.290 nan 0.000 0.476 323 F N 0.830 120.395 119.950 -0.641 0.000 2.540 323 F HA 0.757 5.268 4.527 -0.026 0.000 0.317 323 F C 0.420 175.990 175.800 -0.384 0.000 1.104 323 F CA -0.734 56.980 58.000 -0.477 0.000 0.913 323 F CB 2.777 41.549 39.000 -0.381 0.000 1.170 323 F HN 0.683 nan 8.300 nan 0.000 0.450 324 A N 1.344 124.099 122.820 -0.108 0.000 2.435 324 A HA 0.750 5.054 4.320 -0.027 0.000 0.304 324 A C -0.594 177.000 177.584 0.016 0.000 1.064 324 A CA -0.747 51.234 52.037 -0.093 0.000 0.727 324 A CB 1.043 19.888 19.000 -0.258 0.000 1.284 324 A HN 0.637 nan 8.150 nan 0.000 0.415 325 S N 0.653 116.357 115.700 0.007 0.000 2.576 325 S HA 0.376 4.830 4.470 -0.027 0.000 0.272 325 S C 0.288 174.931 174.600 0.073 0.000 1.352 325 S CA 0.257 58.469 58.200 0.019 0.000 1.021 325 S CB 0.250 63.435 63.200 -0.025 0.000 0.887 325 S HN 0.775 nan 8.310 nan 0.000 0.542 326 K N 0.000 120.438 120.400 0.063 0.000 2.780 326 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 326 K CA 0.000 56.329 56.287 0.070 0.000 0.838 326 K CB 0.000 32.568 32.500 0.113 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543