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 1k4r_1_B DATA FIRST_RESID 1 DATA SEQUENCE SRcTHLENRD FVTGTQGTTR VTLVLELGGc VTITAEGKPS MDVWLDAIYQ DATA SEQUENCE ENPAKTREYc LHAKLSDTKV AARcPTMGPA TLAEEHQGGT VcKRDQSDRG DATA SEQUENCE WGNHcGLFGK GSIVAcVKAA cEAKKKATGH VYDANKIVYT VKVEPHTGDY DATA SEQUENCE VAANETHSGR KTASFTISSE KTILTMGEYG DVSLLcRVAS GVDLAQTVIL DATA SEQUENCE ELDKTVEHLP TAWQVHRDWF NDLALPWKHE GAQNWNNAER LVEFGAPHAV DATA SEQUENCE KMDVYNLGDQ TGVLLKALAG VPVAHIEGTK YHLKSGHVTc EVGLEKLKMK DATA SEQUENCE GLTYTMcDKT KFTWKRAPTD SGHDTVVMEV TFSGTKPcRI PVRAVAHGSP DATA SEQUENCE DVNVAMLITP NPTIENNGGG FIEMQLPPGD NIIYVGELSH QWFQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.236 174.600 -0.606 0.000 1.055 1 S CA 0.000 57.933 58.200 -0.445 0.000 1.107 1 S CB 0.000 62.982 63.200 -0.363 0.000 0.593 2 R N 1.838 121.957 120.500 -0.634 0.000 2.103 2 R HA -0.093 4.247 4.340 0.000 0.000 0.242 2 R C 1.827 177.639 176.300 -0.815 0.000 1.142 2 R CA 2.509 58.067 56.100 -0.903 0.000 0.960 2 R CB -1.202 28.636 30.300 -0.769 0.000 0.858 2 R HN 0.808 nan 8.270 nan 0.000 0.439 3 c N 0.231 118.510 118.600 -0.536 0.000 2.409 3 c HA -0.079 4.491 4.570 0.000 0.000 0.284 3 c C 2.595 176.517 174.090 -0.281 0.000 1.354 3 c CA 1.467 57.550 56.329 -0.410 0.000 1.787 3 c CB -1.382 40.914 42.510 -0.357 0.000 1.900 3 c HN 0.675 nan 8.230 nan 0.000 0.520 4 T N -2.845 111.585 114.554 -0.207 0.000 3.072 4 T HA -0.110 4.240 4.350 0.000 0.000 0.266 4 T C 1.162 175.977 174.700 0.192 0.000 1.127 4 T CA 1.155 63.304 62.100 0.082 0.000 1.107 4 T CB -0.803 68.186 68.868 0.202 0.000 0.910 4 T HN 0.730 nan 8.240 nan 0.000 0.513 5 H N 0.767 119.827 119.070 -0.017 0.000 2.502 5 H HA 0.330 4.886 4.556 0.000 0.000 0.283 5 H C 0.755 176.066 175.328 -0.028 0.000 1.015 5 H CA 0.061 56.088 56.048 -0.036 0.000 1.298 5 H CB 0.000 29.683 29.762 -0.132 0.000 1.411 5 H HN 0.445 nan 8.280 nan 0.000 0.556 6 L N -1.659 119.622 121.223 0.096 0.000 2.303 6 L HA 0.386 4.726 4.340 0.000 0.000 0.266 6 L C 1.049 178.014 176.870 0.158 0.000 1.011 6 L CA -0.822 54.057 54.840 0.065 0.000 0.818 6 L CB 1.788 43.834 42.059 -0.022 0.000 1.326 6 L HN -0.130 nan 8.230 nan 0.000 0.435 7 E N 0.567 120.829 120.200 0.103 0.000 2.122 7 E HA -0.100 4.250 4.350 0.000 0.000 0.190 7 E C 0.293 177.002 176.600 0.181 0.000 0.977 7 E CA 0.293 56.765 56.400 0.120 0.000 0.820 7 E CB 0.329 30.052 29.700 0.037 0.000 0.770 7 E HN 0.725 nan 8.360 nan 0.000 0.462 8 N N 1.377 120.134 118.700 0.094 0.000 2.508 8 N HA 0.018 4.758 4.740 0.000 0.000 0.253 8 N C -1.319 174.194 175.510 0.005 0.000 1.145 8 N CA 0.154 53.239 53.050 0.058 0.000 0.973 8 N CB 0.172 38.676 38.487 0.028 0.000 1.305 8 N HN 0.065 nan 8.380 nan 0.000 0.506 9 R N 2.191 122.682 120.500 -0.014 0.000 2.621 9 R HA 0.393 4.733 4.340 0.000 0.000 0.284 9 R C -1.593 174.594 176.300 -0.189 0.000 0.998 9 R CA -0.624 55.344 56.100 -0.220 0.000 0.895 9 R CB 1.181 31.129 30.300 -0.588 0.000 1.195 9 R HN 0.340 nan 8.270 nan 0.000 0.450 10 D N 2.809 123.067 120.400 -0.236 0.000 2.340 10 D HA 0.365 5.005 4.640 0.000 0.000 0.240 10 D C -1.070 175.075 176.300 -0.259 0.000 1.001 10 D CA -0.120 53.813 54.000 -0.112 0.000 0.888 10 D CB 1.597 42.380 40.800 -0.028 0.000 1.310 10 D HN 0.281 nan 8.370 nan 0.000 0.474 11 F N 0.454 120.390 119.950 -0.023 0.000 2.467 11 F HA 0.391 4.918 4.527 0.000 0.000 0.336 11 F C 0.101 175.890 175.800 -0.018 0.000 1.123 11 F CA -0.800 57.186 58.000 -0.024 0.000 0.964 11 F CB 1.821 40.808 39.000 -0.022 0.000 1.136 11 F HN -0.128 nan 8.300 nan 0.000 0.447 12 V N 2.279 122.267 119.914 0.125 0.000 2.495 12 V HA 0.598 4.718 4.120 0.000 0.000 0.298 12 V C -0.395 175.735 176.094 0.060 0.000 1.031 12 V CA -0.522 61.820 62.300 0.069 0.000 0.871 12 V CB 2.160 33.999 31.823 0.026 0.000 0.988 12 V HN 0.767 nan 8.190 nan 0.000 0.432 13 T N 3.450 118.030 114.554 0.043 0.000 2.879 13 T HA 0.672 5.022 4.350 0.000 0.000 0.290 13 T C -0.090 174.615 174.700 0.007 0.000 0.993 13 T CA -0.164 61.950 62.100 0.024 0.000 0.975 13 T CB 1.046 69.927 68.868 0.022 0.000 0.981 13 T HN 0.952 nan 8.240 nan 0.000 0.439 14 G N 3.300 112.099 108.800 -0.001 0.000 2.343 14 G HA2 0.536 4.496 3.960 0.000 0.000 0.319 14 G HA3 0.536 4.496 3.960 0.000 0.000 0.319 14 G C 0.552 175.448 174.900 -0.007 0.000 1.126 14 G CA -0.376 44.721 45.100 -0.005 0.000 0.889 14 G HN 0.905 nan 8.290 nan 0.000 0.457 15 T N 0.112 114.662 114.554 -0.006 0.000 3.204 15 T HA 0.377 4.727 4.350 0.000 0.000 0.312 15 T C 0.573 175.268 174.700 -0.008 0.000 1.254 15 T CA -0.370 61.726 62.100 -0.008 0.000 0.913 15 T CB 0.098 68.961 68.868 -0.007 0.000 2.143 15 T HN 0.440 nan 8.240 nan 0.000 0.569 16 Q N 0.512 120.308 119.800 -0.007 0.000 2.297 16 Q HA 0.430 4.770 4.340 0.000 0.000 0.267 16 Q C 1.171 177.167 176.000 -0.006 0.000 1.006 16 Q CA 1.236 57.035 55.803 -0.007 0.000 0.896 16 Q CB -0.060 28.674 28.738 -0.006 0.000 1.186 16 Q HN 1.151 nan 8.270 nan 0.000 0.392 17 G N 2.706 111.502 108.800 -0.006 0.000 2.320 17 G HA2 -0.281 3.679 3.960 0.000 0.000 0.242 17 G HA3 -0.281 3.679 3.960 0.000 0.000 0.242 17 G C 0.201 175.097 174.900 -0.006 0.000 1.033 17 G CA 0.206 45.303 45.100 -0.005 0.000 0.620 17 G HN 0.711 nan 8.290 nan 0.000 0.517 18 T N 1.728 116.278 114.554 -0.006 0.000 2.736 18 T HA 0.386 4.736 4.350 0.000 0.000 0.275 18 T C 1.234 175.930 174.700 -0.007 0.000 0.962 18 T CA 1.344 63.440 62.100 -0.007 0.000 1.214 18 T CB 1.200 70.064 68.868 -0.007 0.000 0.904 18 T HN 0.422 nan 8.240 nan 0.000 0.529 19 T N 2.991 117.541 114.554 -0.007 0.000 2.990 19 T HA 0.226 4.576 4.350 0.000 0.000 0.249 19 T C 0.776 175.472 174.700 -0.007 0.000 1.039 19 T CA -0.008 62.089 62.100 -0.006 0.000 1.036 19 T CB 0.253 69.118 68.868 -0.005 0.000 0.994 19 T HN 0.429 nan 8.240 nan 0.000 0.489 20 R N 0.452 120.947 120.500 -0.009 0.000 2.711 20 R HA 0.709 5.049 4.340 0.000 0.000 0.284 20 R C -1.931 174.361 176.300 -0.013 0.000 0.968 20 R CA -0.483 55.610 56.100 -0.012 0.000 0.924 20 R CB 2.032 32.324 30.300 -0.013 0.000 1.162 20 R HN 0.085 nan 8.270 nan 0.000 0.465 21 V N 2.433 122.337 119.914 -0.016 0.000 2.686 21 V HA 0.387 4.507 4.120 0.000 0.000 0.306 21 V C -0.810 175.270 176.094 -0.023 0.000 1.065 21 V CA -0.729 61.562 62.300 -0.016 0.000 0.894 21 V CB 2.384 34.199 31.823 -0.014 0.000 1.004 21 V HN 0.845 nan 8.190 nan 0.000 0.424 22 T N 6.785 121.326 114.554 -0.022 0.000 2.749 22 T HA 0.735 5.085 4.350 0.000 0.000 0.287 22 T C -0.420 174.265 174.700 -0.024 0.000 0.970 22 T CA -0.193 61.890 62.100 -0.029 0.000 0.980 22 T CB 0.544 69.395 68.868 -0.028 0.000 0.924 22 T HN 0.374 nan 8.240 nan 0.000 0.456 23 L N 2.362 123.568 121.223 -0.029 0.000 2.341 23 L HA 0.751 5.091 4.340 0.000 0.000 0.267 23 L C -0.612 176.249 176.870 -0.015 0.000 1.009 23 L CA -1.392 53.438 54.840 -0.017 0.000 0.819 23 L CB 2.033 44.084 42.059 -0.013 0.000 1.323 23 L HN 0.264 nan 8.230 nan 0.000 0.425 24 V N 3.349 123.264 119.914 0.001 0.000 2.293 24 V HA 0.355 4.475 4.120 0.000 0.000 0.275 24 V C 0.024 176.144 176.094 0.043 0.000 1.021 24 V CA -0.297 62.015 62.300 0.020 0.000 0.815 24 V CB 1.268 33.095 31.823 0.006 0.000 1.025 24 V HN 0.464 nan 8.190 nan 0.000 0.448 25 L N 5.776 127.034 121.223 0.060 0.000 2.305 25 L HA 0.576 4.916 4.340 0.000 0.000 0.281 25 L C 0.434 177.385 176.870 0.135 0.000 1.085 25 L CA -0.150 54.741 54.840 0.086 0.000 0.813 25 L CB 1.036 43.140 42.059 0.075 0.000 1.157 25 L HN 0.723 nan 8.230 nan 0.000 0.436 26 E N 3.077 123.355 120.200 0.130 0.000 2.266 26 E HA 0.408 4.758 4.350 0.000 0.000 0.268 26 E C -1.125 175.555 176.600 0.132 0.000 0.879 26 E CA -1.166 55.323 56.400 0.148 0.000 0.762 26 E CB 2.297 32.070 29.700 0.121 0.000 1.199 26 E HN 0.184 nan 8.360 nan 0.000 0.422 27 L N 2.405 123.702 121.223 0.125 0.000 2.559 27 L HA 0.196 4.536 4.340 0.000 0.000 0.274 27 L C 1.350 178.271 176.870 0.084 0.000 1.205 27 L CA 2.345 57.251 54.840 0.109 0.000 0.907 27 L CB 0.105 42.212 42.059 0.080 0.000 1.153 27 L HN 1.032 nan 8.230 nan 0.000 0.490 28 G N 2.327 111.174 108.800 0.078 0.000 2.176 28 G HA2 -0.184 3.776 3.960 0.000 0.000 0.253 28 G HA3 -0.184 3.776 3.960 0.000 0.000 0.253 28 G C 0.466 175.379 174.900 0.022 0.000 0.979 28 G CA 0.085 45.207 45.100 0.036 0.000 0.641 28 G HN 1.138 nan 8.290 nan 0.000 0.530 29 G N -1.779 107.049 108.800 0.048 0.000 2.705 29 G HA2 0.641 4.601 3.960 0.000 0.000 0.299 29 G HA3 0.641 4.601 3.960 0.000 0.000 0.299 29 G C -0.602 174.306 174.900 0.014 0.000 1.315 29 G CA -0.026 45.089 45.100 0.025 0.000 1.045 29 G HN 1.332 nan 8.290 nan 0.000 0.517 30 c N -0.709 117.876 118.600 -0.025 0.000 3.113 30 c HA 0.587 5.157 4.570 0.000 0.000 0.376 30 c C -1.112 172.928 174.090 -0.082 0.000 1.077 30 c CA -0.439 55.865 56.329 -0.041 0.000 1.253 30 c CB 0.698 43.075 42.510 -0.222 0.000 1.637 30 c HN 0.618 nan 8.230 nan 0.000 0.535 31 V N 4.726 124.629 119.914 -0.018 0.000 2.448 31 V HA 0.547 4.667 4.120 0.000 0.000 0.295 31 V C 0.273 176.306 176.094 -0.100 0.000 1.025 31 V CA -0.207 62.044 62.300 -0.083 0.000 0.859 31 V CB 2.045 33.858 31.823 -0.016 0.000 0.988 31 V HN 0.903 nan 8.190 nan 0.000 0.431 32 T N 6.398 120.812 114.554 -0.233 0.000 2.749 32 T HA 0.602 4.952 4.350 0.000 0.000 0.287 32 T C -0.137 174.521 174.700 -0.070 0.000 0.970 32 T CA -0.010 61.996 62.100 -0.155 0.000 0.980 32 T CB 0.368 69.067 68.868 -0.281 0.000 0.924 32 T HN 0.392 nan 8.240 nan 0.000 0.456 33 I N 4.135 124.673 120.570 -0.055 0.000 2.336 33 I HA 0.406 4.576 4.170 0.000 0.000 0.292 33 I C 0.695 176.763 176.117 -0.083 0.000 0.991 33 I CA -0.687 60.588 61.300 -0.042 0.000 1.227 33 I CB 1.471 39.447 38.000 -0.040 0.000 1.366 33 I HN 0.606 nan 8.210 nan 0.000 0.466 34 T N 2.709 117.239 114.554 -0.039 0.000 2.893 34 T HA 0.903 5.253 4.350 0.000 0.000 0.291 34 T C -0.666 174.013 174.700 -0.035 0.000 1.028 34 T CA -0.862 61.203 62.100 -0.059 0.000 0.995 34 T CB 2.278 71.132 68.868 -0.024 0.000 1.051 34 T HN 0.778 nan 8.240 nan 0.000 0.470 35 A N 1.815 124.611 122.820 -0.040 0.000 2.566 35 A HA 0.621 4.941 4.320 0.000 0.000 0.297 35 A C -0.653 176.918 177.584 -0.023 0.000 1.059 35 A CA -1.002 51.020 52.037 -0.025 0.000 0.691 35 A CB 0.944 19.931 19.000 -0.022 0.000 1.282 35 A HN 0.888 nan 8.150 nan 0.000 0.401 36 E N 0.618 120.808 120.200 -0.017 0.000 2.558 36 E HA 0.311 4.661 4.350 0.000 0.000 0.255 36 E C 1.276 177.869 176.600 -0.012 0.000 0.968 36 E CA 1.461 57.852 56.400 -0.015 0.000 0.939 36 E CB 0.277 29.970 29.700 -0.012 0.000 0.921 36 E HN 1.777 nan 8.360 nan 0.000 0.477 37 G N 2.923 111.716 108.800 -0.011 0.000 2.168 37 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 37 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 37 G C -0.035 174.866 174.900 0.001 0.000 0.977 37 G CA 0.231 45.327 45.100 -0.006 0.000 0.659 37 G HN 0.335 nan 8.290 nan 0.000 0.533 38 K N 0.586 120.985 120.400 -0.003 0.000 2.318 38 K HA 0.536 4.856 4.320 0.000 0.000 0.249 38 K C -2.582 174.016 176.600 -0.004 0.000 0.942 38 K CA -2.124 54.165 56.287 0.004 0.000 0.808 38 K CB 2.590 35.085 32.500 -0.009 0.000 1.189 38 K HN 0.081 nan 8.250 nan 0.000 0.428 39 P HA 0.111 nan 4.420 nan 0.000 0.275 39 P C -0.411 176.818 177.300 -0.118 0.000 1.227 39 P CA -0.222 62.870 63.100 -0.014 0.000 0.781 39 P CB 0.695 32.418 31.700 0.038 0.000 0.906 40 S N 2.740 118.318 115.700 -0.203 0.000 2.585 40 S HA 0.393 4.863 4.470 0.000 0.000 0.273 40 S C 0.449 174.843 174.600 -0.343 0.000 1.339 40 S CA -0.062 57.904 58.200 -0.390 0.000 1.028 40 S CB -0.045 62.689 63.200 -0.776 0.000 0.906 40 S HN 0.401 nan 8.310 nan 0.000 0.528 41 M N 2.465 121.924 119.600 -0.236 0.000 2.393 41 M HA 0.403 4.883 4.480 0.000 0.000 0.299 41 M C -1.425 174.909 176.300 0.056 0.000 1.103 41 M CA -0.757 54.518 55.300 -0.041 0.000 0.910 41 M CB 1.988 34.556 32.600 -0.053 0.000 1.659 41 M HN 0.409 nan 8.290 nan 0.000 0.445 42 D N 2.081 122.578 120.400 0.161 0.000 2.233 42 D HA 0.649 5.289 4.640 0.000 0.000 0.240 42 D C -0.875 175.580 176.300 0.258 0.000 1.074 42 D CA -0.031 54.087 54.000 0.196 0.000 0.838 42 D CB 1.826 42.728 40.800 0.170 0.000 1.124 42 D HN 0.209 nan 8.370 nan 0.000 0.475 43 V N 3.159 123.221 119.914 0.246 0.000 2.789 43 V HA 0.754 4.874 4.120 0.000 0.000 0.311 43 V C -0.928 175.373 176.094 0.344 0.000 1.073 43 V CA -0.960 61.441 62.300 0.169 0.000 0.921 43 V CB 1.724 33.569 31.823 0.037 0.000 1.009 43 V HN 0.677 nan 8.190 nan 0.000 0.426 44 W N 3.899 125.191 121.300 -0.013 0.000 3.363 44 W HA 0.738 5.398 4.660 0.000 0.000 0.306 44 W C -1.983 174.558 176.519 0.036 0.000 1.253 44 W CA -1.245 56.099 57.345 -0.002 0.000 1.195 44 W CB 1.280 30.728 29.460 -0.019 0.000 1.366 44 W HN 0.521 nan 8.180 nan 0.000 0.551 45 L N 3.309 124.659 121.223 0.213 0.000 2.315 45 L HA 0.279 4.619 4.340 0.000 0.000 0.283 45 L C 0.495 177.500 176.870 0.225 0.000 1.089 45 L CA 0.935 55.861 54.840 0.144 0.000 0.833 45 L CB 0.743 42.899 42.059 0.162 0.000 1.170 45 L HN 0.762 nan 8.230 nan 0.000 0.442 46 D N 3.270 123.752 120.400 0.138 0.000 2.277 46 D HA 0.381 5.021 4.640 0.000 0.000 0.209 46 D C -0.100 176.316 176.300 0.193 0.000 0.970 46 D CA 0.994 55.128 54.000 0.224 0.000 0.874 46 D CB 0.553 41.430 40.800 0.128 0.000 0.982 46 D HN 0.705 nan 8.370 nan 0.000 0.504 47 A N -0.487 122.435 122.820 0.170 0.000 2.608 47 A HA 0.639 4.959 4.320 0.000 0.000 0.292 47 A C -1.716 175.915 177.584 0.078 0.000 1.066 47 A CA -0.652 51.518 52.037 0.221 0.000 0.676 47 A CB 1.025 20.259 19.000 0.391 0.000 1.277 47 A HN 0.077 nan 8.150 nan 0.000 0.413 48 I N 1.719 122.301 120.570 0.021 0.000 2.534 48 I HA 0.580 4.750 4.170 0.000 0.000 0.286 48 I C -1.028 174.997 176.117 -0.154 0.000 1.094 48 I CA -0.468 60.609 61.300 -0.372 0.000 1.055 48 I CB 1.790 39.407 38.000 -0.639 0.000 1.225 48 I HN 0.856 nan 8.210 nan 0.000 0.435 49 Y N 3.665 123.775 120.300 -0.316 0.000 2.750 49 Y HA 0.646 5.196 4.550 0.000 0.000 0.335 49 Y C -1.606 174.246 175.900 -0.079 0.000 1.252 49 Y CA -1.017 56.938 58.100 -0.241 0.000 1.064 49 Y CB 1.449 39.548 38.460 -0.601 0.000 1.321 49 Y HN 0.533 nan 8.280 nan 0.000 0.451 50 Q N 1.222 121.191 119.800 0.282 0.000 2.331 50 Q HA 0.369 4.709 4.340 0.000 0.000 0.272 50 Q C -1.659 174.520 176.000 0.299 0.000 1.062 50 Q CA -0.722 55.211 55.803 0.216 0.000 0.806 50 Q CB 2.485 31.410 28.738 0.313 0.000 1.312 50 Q HN 0.851 nan 8.270 nan 0.000 0.431 51 E N 2.712 123.055 120.200 0.238 0.000 2.313 51 E HA 0.141 4.491 4.350 0.000 0.000 0.276 51 E C -0.582 176.077 176.600 0.099 0.000 1.031 51 E CA -0.358 56.159 56.400 0.195 0.000 0.857 51 E CB 0.574 30.373 29.700 0.165 0.000 1.040 51 E HN 0.606 nan 8.360 nan 0.000 0.408 52 N N 2.057 120.804 118.700 0.079 0.000 2.705 52 N HA -0.120 4.620 4.740 0.000 0.000 0.255 52 N C -2.369 173.082 175.510 -0.098 0.000 1.008 52 N CA 0.338 53.379 53.050 -0.016 0.000 0.742 52 N CB -1.295 37.206 38.487 0.023 0.000 0.906 52 N HN 0.428 nan 8.380 nan 0.000 0.541 53 P HA 0.152 nan 4.420 nan 0.000 0.270 53 P C -0.008 177.208 177.300 -0.140 0.000 1.223 53 P CA -0.169 62.803 63.100 -0.213 0.000 0.785 53 P CB 0.613 32.056 31.700 -0.428 0.000 0.923 54 A N 2.593 125.353 122.820 -0.099 0.000 2.498 54 A HA 0.129 4.449 4.320 0.000 0.000 0.239 54 A C 0.405 177.922 177.584 -0.112 0.000 1.068 54 A CA 0.004 51.995 52.037 -0.077 0.000 0.766 54 A CB -0.325 18.639 19.000 -0.059 0.000 1.003 54 A HN 0.441 nan 8.150 nan 0.000 0.497 55 K N 1.443 121.771 120.400 -0.121 0.000 2.156 55 K HA 0.408 4.728 4.320 0.000 0.000 0.271 55 K C 0.703 177.228 176.600 -0.126 0.000 0.995 55 K CA -0.110 56.036 56.287 -0.236 0.000 0.890 55 K CB 1.345 33.720 32.500 -0.209 0.000 1.073 55 K HN 0.898 nan 8.250 nan 0.000 0.454 56 T N 0.160 114.635 114.554 -0.132 0.000 3.405 56 T HA 0.248 4.598 4.350 0.000 0.000 0.282 56 T C 0.644 175.388 174.700 0.073 0.000 1.198 56 T CA -0.683 61.423 62.100 0.010 0.000 0.959 56 T CB 0.058 68.950 68.868 0.039 0.000 2.368 56 T HN 0.419 nan 8.240 nan 0.000 0.519 57 R N 1.328 121.903 120.500 0.125 0.000 2.738 57 R HA 0.400 4.740 4.340 0.000 0.000 0.268 57 R C -0.043 176.282 176.300 0.042 0.000 1.062 57 R CA -0.052 56.048 56.100 0.001 0.000 1.158 57 R CB 0.208 30.291 30.300 -0.362 0.000 1.046 57 R HN 0.620 nan 8.270 nan 0.000 0.493 58 E N 0.764 120.956 120.200 -0.013 0.000 2.199 58 E HA 0.260 4.610 4.350 0.000 0.000 0.269 58 E C -1.301 175.409 176.600 0.184 0.000 0.899 58 E CA -0.548 55.934 56.400 0.136 0.000 0.772 58 E CB 1.516 31.306 29.700 0.150 0.000 1.155 58 E HN 0.334 nan 8.360 nan 0.000 0.408 59 Y N 0.332 120.865 120.300 0.388 0.000 2.509 59 Y HA 0.321 4.871 4.550 0.000 0.000 0.341 59 Y C -0.193 175.818 175.900 0.184 0.000 1.038 59 Y CA -0.960 57.329 58.100 0.314 0.000 1.089 59 Y CB 1.545 40.053 38.460 0.080 0.000 1.241 59 Y HN 0.488 nan 8.280 nan 0.000 0.468 60 c N 4.662 123.286 118.600 0.040 0.000 2.295 60 c HA 0.475 5.045 4.570 0.000 0.000 0.331 60 c C 0.990 174.989 174.090 -0.151 0.000 1.280 60 c CA -0.498 55.604 56.329 -0.380 0.000 1.746 60 c CB -1.192 40.616 42.510 -1.169 0.000 2.328 60 c HN 0.995 nan 8.230 nan 0.000 0.521 61 L N 3.540 124.723 121.223 -0.066 0.000 2.477 61 L HA 0.271 4.611 4.340 0.000 0.000 0.220 61 L C 0.892 177.772 176.870 0.015 0.000 1.106 61 L CA 0.507 55.332 54.840 -0.025 0.000 0.851 61 L CB -0.291 41.775 42.059 0.012 0.000 0.994 61 L HN 0.760 nan 8.230 nan 0.000 0.462 62 H N 0.127 119.114 119.070 -0.139 0.000 3.240 62 H HA 0.474 5.030 4.556 0.000 0.000 0.326 62 H C -0.772 174.456 175.328 -0.167 0.000 1.015 62 H CA -0.721 55.255 56.048 -0.121 0.000 1.504 62 H CB 1.329 31.048 29.762 -0.071 0.000 1.754 62 H HN 0.075 nan 8.280 nan 0.000 0.505 63 A N 4.657 127.423 122.820 -0.089 0.000 2.425 63 A HA 0.196 4.516 4.320 0.000 0.000 0.249 63 A C -0.130 177.283 177.584 -0.285 0.000 1.084 63 A CA -0.335 51.568 52.037 -0.223 0.000 0.781 63 A CB 0.416 19.318 19.000 -0.164 0.000 1.019 63 A HN 0.731 nan 8.150 nan 0.000 0.490 64 K N 3.480 123.732 120.400 -0.247 0.000 2.334 64 K HA 0.546 4.866 4.320 0.000 0.000 0.265 64 K C -1.337 175.188 176.600 -0.125 0.000 1.039 64 K CA -0.244 55.921 56.287 -0.204 0.000 0.920 64 K CB 0.303 32.707 32.500 -0.159 0.000 1.160 64 K HN 0.700 nan 8.250 nan 0.000 0.451 65 L N 3.022 124.180 121.223 -0.107 0.000 2.322 65 L HA 0.518 4.858 4.340 0.000 0.000 0.279 65 L C -0.062 176.776 176.870 -0.054 0.000 1.036 65 L CA -0.612 54.182 54.840 -0.076 0.000 0.807 65 L CB 1.758 43.764 42.059 -0.088 0.000 1.226 65 L HN 0.798 nan 8.230 nan 0.000 0.433 66 S N -0.790 114.888 115.700 -0.036 0.000 2.615 66 S HA 0.441 4.911 4.470 0.000 0.000 0.269 66 S C -1.119 173.473 174.600 -0.013 0.000 1.161 66 S CA -0.892 57.294 58.200 -0.024 0.000 0.817 66 S CB 1.789 64.978 63.200 -0.019 0.000 1.131 66 S HN 0.676 nan 8.310 nan 0.000 0.467 67 D N 0.606 121.001 120.400 -0.008 0.000 2.697 67 D HA -0.099 4.541 4.640 0.000 0.000 0.238 67 D C -0.363 175.939 176.300 0.002 0.000 1.152 67 D CA 1.501 55.499 54.000 -0.002 0.000 0.666 67 D CB -1.984 38.816 40.800 0.001 0.000 1.037 67 D HN 0.740 nan 8.370 nan 0.000 0.423 68 T N 1.192 115.746 114.554 -0.000 0.000 2.867 68 T HA 0.196 4.546 4.350 0.000 0.000 0.297 68 T C 0.788 175.495 174.700 0.013 0.000 0.989 68 T CA 0.075 62.181 62.100 0.009 0.000 1.159 68 T CB 1.081 69.948 68.868 -0.003 0.000 0.928 68 T HN 0.093 nan 8.240 nan 0.000 0.538 69 K N 2.087 122.499 120.400 0.020 0.000 2.427 69 K HA 0.669 4.989 4.320 0.000 0.000 0.252 69 K C -1.274 175.331 176.600 0.009 0.000 0.931 69 K CA -0.870 55.423 56.287 0.010 0.000 0.793 69 K CB 2.483 34.984 32.500 0.002 0.000 1.211 69 K HN 0.285 nan 8.250 nan 0.000 0.426 70 V N 1.270 121.186 119.914 0.004 0.000 2.656 70 V HA 0.728 4.848 4.120 0.000 0.000 0.307 70 V C -0.965 175.124 176.094 -0.008 0.000 1.051 70 V CA -0.894 61.404 62.300 -0.003 0.000 0.893 70 V CB 1.770 33.599 31.823 0.010 0.000 0.999 70 V HN 0.916 nan 8.190 nan 0.000 0.426 71 A N 3.124 125.933 122.820 -0.018 0.000 2.374 71 A HA 0.997 5.317 4.320 0.000 0.000 0.305 71 A C -0.449 177.125 177.584 -0.016 0.000 1.053 71 A CA -0.211 51.817 52.037 -0.016 0.000 0.726 71 A CB 1.692 20.679 19.000 -0.021 0.000 1.229 71 A HN 1.554 nan 8.150 nan 0.000 0.431 72 A N 2.539 125.355 122.820 -0.007 0.000 2.449 72 A HA 0.906 5.226 4.320 0.000 0.000 0.302 72 A C -0.657 176.927 177.584 -0.000 0.000 1.048 72 A CA -0.744 51.291 52.037 -0.003 0.000 0.708 72 A CB 1.384 20.389 19.000 0.008 0.000 1.274 72 A HN 0.702 nan 8.150 nan 0.000 0.410 73 R N 0.395 120.895 120.500 -0.000 0.000 2.750 73 R HA 0.506 4.846 4.340 0.000 0.000 0.281 73 R C -0.775 175.528 176.300 0.005 0.000 0.972 73 R CA -0.436 55.666 56.100 0.002 0.000 0.912 73 R CB 1.384 31.684 30.300 0.000 0.000 1.187 73 R HN 0.812 nan 8.270 nan 0.000 0.464 74 c N 2.189 120.793 118.600 0.008 0.000 2.705 74 c HA 0.097 4.667 4.570 0.000 0.000 0.382 74 c C -0.677 173.420 174.090 0.011 0.000 1.322 74 c CA -1.058 55.276 56.329 0.008 0.000 2.290 74 c CB 0.314 42.830 42.510 0.011 0.000 2.650 74 c HN 0.569 nan 8.230 nan 0.000 0.695 75 P HA -0.135 nan 4.420 nan 0.000 0.217 75 P C 1.287 178.600 177.300 0.021 0.000 1.148 75 P CA 2.342 65.453 63.100 0.020 0.000 0.834 75 P CB -0.071 31.646 31.700 0.029 0.000 0.783 76 T N -6.549 108.018 114.554 0.023 0.000 3.040 76 T HA 0.154 4.504 4.350 0.000 0.000 0.250 76 T C 1.310 176.019 174.700 0.016 0.000 1.058 76 T CA 0.083 62.196 62.100 0.022 0.000 0.988 76 T CB -0.452 68.432 68.868 0.028 0.000 0.993 76 T HN -0.127 nan 8.240 nan 0.000 0.519 77 M N 1.900 121.508 119.600 0.013 0.000 2.628 77 M HA 0.307 4.787 4.480 0.000 0.000 0.232 77 M C 1.492 177.795 176.300 0.007 0.000 1.128 77 M CA 0.355 55.661 55.300 0.009 0.000 1.040 77 M CB -1.585 31.019 32.600 0.007 0.000 1.608 77 M HN 0.621 nan 8.290 nan 0.000 0.507 78 G N 1.421 110.225 108.800 0.007 0.000 2.741 78 G HA2 -0.164 3.796 3.960 0.000 0.000 0.222 78 G HA3 -0.164 3.796 3.960 0.000 0.000 0.222 78 G C -2.911 171.990 174.900 0.002 0.000 1.364 78 G CA -1.222 43.881 45.100 0.005 0.000 0.866 78 G HN 0.238 nan 8.290 nan 0.000 0.555 79 P HA 0.511 nan 4.420 nan 0.000 0.271 79 P C 0.100 177.396 177.300 -0.006 0.000 1.216 79 P CA 0.655 63.753 63.100 -0.004 0.000 0.776 79 P CB 1.014 32.714 31.700 -0.000 0.000 0.881 80 A N 2.688 125.500 122.820 -0.014 0.000 2.327 80 A HA 0.653 4.973 4.320 0.000 0.000 0.283 80 A C 0.245 177.816 177.584 -0.023 0.000 1.127 80 A CA 0.067 52.093 52.037 -0.017 0.000 0.810 80 A CB -0.004 18.982 19.000 -0.024 0.000 1.066 80 A HN 0.609 nan 8.150 nan 0.000 0.492 81 T N -0.397 114.146 114.554 -0.019 0.000 2.900 81 T HA 0.700 5.050 4.350 0.000 0.000 0.303 81 T C -0.855 173.829 174.700 -0.027 0.000 1.142 81 T CA -0.625 61.461 62.100 -0.023 0.000 1.007 81 T CB 0.889 69.764 68.868 0.012 0.000 1.156 81 T HN 0.523 nan 8.240 nan 0.000 0.490 82 L N 1.502 122.694 121.223 -0.052 0.000 2.401 82 L HA 0.696 5.036 4.340 0.000 0.000 0.266 82 L C 1.497 178.339 176.870 -0.047 0.000 0.991 82 L CA -1.351 53.463 54.840 -0.044 0.000 0.818 82 L CB 2.050 44.075 42.059 -0.058 0.000 1.321 82 L HN 0.965 nan 8.230 nan 0.000 0.413 83 A N 1.125 123.942 122.820 -0.004 0.000 1.972 83 A HA -0.153 4.167 4.320 0.000 0.000 0.219 83 A C 1.723 179.304 177.584 -0.005 0.000 1.169 83 A CA 1.553 53.609 52.037 0.033 0.000 0.635 83 A CB -0.282 18.739 19.000 0.035 0.000 0.810 83 A HN 0.877 nan 8.150 nan 0.000 0.446 84 E N 0.335 120.513 120.200 -0.037 0.000 2.204 84 E HA -0.159 4.191 4.350 0.000 0.000 0.195 84 E C 1.736 178.273 176.600 -0.104 0.000 0.990 84 E CA 1.217 57.590 56.400 -0.045 0.000 0.821 84 E CB -0.269 29.413 29.700 -0.030 0.000 0.750 84 E HN 0.744 nan 8.360 nan 0.000 0.477 85 E N -0.262 119.806 120.200 -0.220 0.000 2.267 85 E HA -0.177 4.173 4.350 0.000 0.000 0.197 85 E C 1.016 177.356 176.600 -0.433 0.000 0.998 85 E CA 0.834 57.018 56.400 -0.360 0.000 0.830 85 E CB -0.030 29.352 29.700 -0.530 0.000 0.751 85 E HN 0.476 nan 8.360 nan 0.000 0.491 86 H N -0.462 118.602 119.070 -0.011 0.000 2.652 86 H HA 0.218 4.774 4.556 0.000 0.000 0.274 86 H C 0.185 175.507 175.328 -0.010 0.000 1.021 86 H CA 0.092 56.133 56.048 -0.011 0.000 1.187 86 H CB 0.395 30.151 29.762 -0.011 0.000 1.505 86 H HN 0.149 nan 8.280 nan 0.000 0.530 87 Q N 0.375 120.206 119.800 0.051 0.000 2.230 87 Q HA 0.460 4.800 4.340 0.000 0.000 0.248 87 Q C 0.641 176.650 176.000 0.014 0.000 0.915 87 Q CA -0.679 55.144 55.803 0.033 0.000 0.900 87 Q CB 1.799 30.549 28.738 0.020 0.000 1.229 87 Q HN 0.255 nan 8.270 nan 0.000 0.439 88 G N -0.652 108.152 108.800 0.007 0.000 2.507 88 G HA2 0.437 4.397 3.960 0.000 0.000 0.271 88 G HA3 0.437 4.397 3.960 0.000 0.000 0.271 88 G C 0.566 175.467 174.900 0.001 0.000 1.189 88 G CA 0.019 45.115 45.100 -0.006 0.000 0.859 88 G HN 0.838 nan 8.290 nan 0.000 0.542 89 G N -0.717 108.088 108.800 0.008 0.000 2.141 89 G HA2 0.005 3.965 3.960 0.000 0.000 0.242 89 G HA3 0.005 3.965 3.960 0.000 0.000 0.242 89 G C 0.402 175.326 174.900 0.041 0.000 0.982 89 G CA 1.147 46.270 45.100 0.038 0.000 0.662 89 G HN 1.920 nan 8.290 nan 0.000 0.527 90 T N -2.959 111.613 114.554 0.029 0.000 2.906 90 T HA 0.752 5.102 4.350 0.000 0.000 0.295 90 T C -0.715 174.011 174.700 0.043 0.000 1.061 90 T CA -0.523 61.595 62.100 0.031 0.000 1.000 90 T CB 3.115 71.991 68.868 0.014 0.000 1.103 90 T HN 0.897 nan 8.240 nan 0.000 0.486 91 V N 1.168 121.129 119.914 0.078 0.000 2.487 91 V HA 0.635 4.755 4.120 0.000 0.000 0.298 91 V C -0.326 175.881 176.094 0.189 0.000 1.028 91 V CA -0.622 61.756 62.300 0.130 0.000 0.860 91 V CB 1.249 33.167 31.823 0.159 0.000 0.991 91 V HN 1.268 nan 8.190 nan 0.000 0.427 92 c N 3.946 122.585 118.600 0.065 0.000 2.889 92 c HA 0.736 5.306 4.570 0.000 0.000 0.307 92 c C -0.292 173.568 174.090 -0.384 0.000 1.251 92 c CA -1.187 55.068 56.329 -0.124 0.000 1.593 92 c CB 2.029 44.458 42.510 -0.134 0.000 2.104 92 c HN 0.914 nan 8.230 nan 0.000 0.476 93 K N 1.297 121.253 120.400 -0.740 0.000 2.507 93 K HA 0.516 4.836 4.320 0.000 0.000 0.251 93 K C -1.066 175.270 176.600 -0.439 0.000 0.943 93 K CA -0.419 55.453 56.287 -0.692 0.000 0.794 93 K CB 1.150 32.970 32.500 -1.134 0.000 1.188 93 K HN 0.752 nan 8.250 nan 0.000 0.428 94 R N 2.406 122.749 120.500 -0.262 0.000 2.407 94 R HA 0.345 4.685 4.340 0.000 0.000 0.303 94 R C -0.569 175.647 176.300 -0.140 0.000 0.981 94 R CA -0.740 55.257 56.100 -0.173 0.000 0.905 94 R CB 1.319 31.548 30.300 -0.119 0.000 1.099 94 R HN 0.644 nan 8.270 nan 0.000 0.459 95 D N 0.390 120.725 120.400 -0.108 0.000 3.057 95 D HA 0.241 4.881 4.640 0.000 0.000 0.328 95 D C -1.275 174.996 176.300 -0.048 0.000 1.317 95 D CA -0.459 53.496 54.000 -0.075 0.000 0.973 95 D CB 1.671 42.422 40.800 -0.082 0.000 1.424 95 D HN 0.358 nan 8.370 nan 0.000 0.569 96 Q N -0.003 119.778 119.800 -0.032 0.000 2.331 96 Q HA 0.564 4.904 4.340 0.000 0.000 0.272 96 Q C -1.159 174.838 176.000 -0.006 0.000 1.062 96 Q CA -0.794 54.999 55.803 -0.016 0.000 0.806 96 Q CB 2.339 31.073 28.738 -0.008 0.000 1.312 96 Q HN 0.444 nan 8.270 nan 0.000 0.431 97 S N 0.532 116.235 115.700 0.004 0.000 2.648 97 S HA 0.501 4.971 4.470 0.000 0.000 0.305 97 S C -0.707 173.908 174.600 0.026 0.000 1.094 97 S CA -1.008 57.204 58.200 0.020 0.000 0.983 97 S CB 1.622 64.840 63.200 0.030 0.000 1.101 97 S HN 0.404 nan 8.310 nan 0.000 0.514 98 D N 1.701 122.124 120.400 0.038 0.000 2.312 98 D HA 0.403 5.043 4.640 0.000 0.000 0.252 98 D C 0.043 176.359 176.300 0.027 0.000 1.150 98 D CA -0.135 53.889 54.000 0.040 0.000 0.870 98 D CB 0.637 41.468 40.800 0.052 0.000 1.153 98 D HN 0.305 nan 8.370 nan 0.000 0.457 99 R N 0.843 121.347 120.500 0.007 0.000 2.888 99 R HA 0.873 5.213 4.340 0.000 0.000 0.266 99 R C 0.366 176.580 176.300 -0.142 0.000 1.020 99 R CA -1.049 55.026 56.100 -0.042 0.000 0.963 99 R CB 1.958 32.240 30.300 -0.031 0.000 1.197 99 R HN 0.621 nan 8.270 nan 0.000 0.481 100 G N -0.688 107.932 108.800 -0.301 0.000 2.341 100 G HA2 0.157 4.117 3.960 0.000 0.000 0.299 100 G HA3 0.157 4.117 3.960 0.000 0.000 0.299 100 G C -0.706 173.831 174.900 -0.605 0.000 1.274 100 G CA -0.688 43.886 45.100 -0.877 0.000 0.853 100 G HN 0.393 nan 8.290 nan 0.000 0.493 101 W N 0.711 121.323 121.300 -1.147 0.000 2.374 101 W HA 0.059 4.719 4.660 0.000 0.000 0.288 101 W C 2.481 178.765 176.519 -0.391 0.000 1.218 101 W CA 1.497 58.542 57.345 -0.499 0.000 1.245 101 W CB -1.047 28.299 29.460 -0.190 0.000 1.126 101 W HN 0.706 nan 8.180 nan 0.000 0.545 102 G N 0.720 109.473 108.800 -0.078 0.000 2.462 102 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 102 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 102 G C 0.796 175.573 174.900 -0.205 0.000 1.121 102 G CA 1.268 46.313 45.100 -0.092 0.000 0.758 102 G HN 0.435 nan 8.290 nan 0.000 0.559 103 N N -1.974 116.608 118.700 -0.196 0.000 2.416 103 N HA 0.249 4.989 4.740 0.000 0.000 0.267 103 N C -0.150 175.343 175.510 -0.028 0.000 1.294 103 N CA -0.766 52.233 53.050 -0.085 0.000 0.891 103 N CB -0.117 38.372 38.487 0.003 0.000 1.238 103 N HN 0.349 nan 8.380 nan 0.000 0.508 104 H N -2.345 116.705 119.070 -0.033 0.000 2.880 104 H HA -0.153 4.403 4.556 0.000 0.000 0.304 104 H C -0.905 174.390 175.328 -0.055 0.000 1.259 104 H CA 0.343 56.360 56.048 -0.051 0.000 1.153 104 H CB -2.294 27.440 29.762 -0.046 0.000 1.395 104 H HN 0.471 nan 8.280 nan 0.000 0.420 105 c N -0.875 117.706 118.600 -0.031 0.000 2.493 105 c HA 0.595 5.165 4.570 0.000 0.000 0.326 105 c C 2.259 176.366 174.090 0.028 0.000 1.200 105 c CA 0.055 56.377 56.329 -0.011 0.000 1.739 105 c CB 1.549 44.038 42.510 -0.035 0.000 2.300 105 c HN 0.785 nan 8.230 nan 0.000 0.500 106 G N 1.175 110.006 108.800 0.052 0.000 2.408 106 G HA2 0.059 4.019 3.960 0.000 0.000 0.217 106 G HA3 0.059 4.019 3.960 0.000 0.000 0.217 106 G C 0.419 175.506 174.900 0.312 0.000 1.150 106 G CA 0.760 45.940 45.100 0.134 0.000 0.776 106 G HN 0.616 nan 8.290 nan 0.000 0.542 107 L N -0.487 120.837 121.223 0.167 0.000 2.334 107 L HA 0.541 4.881 4.340 0.000 0.000 0.270 107 L C -0.978 175.913 176.870 0.035 0.000 1.018 107 L CA -1.120 53.824 54.840 0.174 0.000 0.811 107 L CB 2.046 44.181 42.059 0.127 0.000 1.271 107 L HN -0.072 nan 8.230 nan 0.000 0.443 108 F N 0.722 120.670 119.950 -0.004 0.000 2.385 108 F HA 0.678 5.205 4.527 0.000 0.000 0.360 108 F C 0.743 176.531 175.800 -0.019 0.000 1.122 108 F CA -0.179 57.797 58.000 -0.040 0.000 1.090 108 F CB 1.382 40.307 39.000 -0.125 0.000 1.150 108 F HN 0.474 nan 8.300 nan 0.000 0.472 109 G N 2.576 111.442 108.800 0.109 0.000 2.341 109 G HA2 0.244 4.204 3.960 0.000 0.000 0.299 109 G HA3 0.244 4.204 3.960 0.000 0.000 0.299 109 G C -1.664 173.262 174.900 0.043 0.000 1.274 109 G CA -1.105 44.040 45.100 0.075 0.000 0.853 109 G HN 0.094 nan 8.290 nan 0.000 0.493 110 K N 0.364 120.784 120.400 0.033 0.000 2.276 110 K HA 0.573 4.893 4.320 0.000 0.000 0.283 110 K C 0.250 176.860 176.600 0.015 0.000 1.044 110 K CA -0.064 56.236 56.287 0.022 0.000 0.944 110 K CB 1.209 33.719 32.500 0.017 0.000 1.012 110 K HN 0.825 nan 8.250 nan 0.000 0.472 111 G N 0.408 109.214 108.800 0.011 0.000 2.482 111 G HA2 0.229 4.189 3.960 0.000 0.000 0.317 111 G HA3 0.229 4.189 3.960 0.000 0.000 0.317 111 G C -0.653 174.247 174.900 -0.000 0.000 1.241 111 G CA -0.482 44.621 45.100 0.006 0.000 0.967 111 G HN 0.429 nan 8.290 nan 0.000 0.482 112 S N 0.662 116.360 115.700 -0.004 0.000 2.549 112 S HA 0.486 4.956 4.470 0.000 0.000 0.279 112 S C -0.074 174.515 174.600 -0.019 0.000 1.321 112 S CA -0.400 57.792 58.200 -0.014 0.000 1.054 112 S CB 0.202 63.394 63.200 -0.014 0.000 0.899 112 S HN 0.618 nan 8.310 nan 0.000 0.497 113 I N 4.497 125.047 120.570 -0.033 0.000 2.722 113 I HA 0.723 4.893 4.170 0.000 0.000 0.295 113 I C -1.479 174.594 176.117 -0.073 0.000 1.161 113 I CA -0.732 60.544 61.300 -0.040 0.000 1.032 113 I CB 2.034 40.017 38.000 -0.029 0.000 1.244 113 I HN 0.554 nan 8.210 nan 0.000 0.421 114 V N 6.943 126.809 119.914 -0.080 0.000 2.733 114 V HA 0.929 5.049 4.120 0.000 0.000 0.306 114 V C -1.119 174.907 176.094 -0.113 0.000 1.084 114 V CA 0.001 62.227 62.300 -0.123 0.000 0.905 114 V CB 1.789 33.544 31.823 -0.113 0.000 1.010 114 V HN 0.910 nan 8.190 nan 0.000 0.424 115 A N 5.296 128.014 122.820 -0.170 0.000 2.386 115 A HA 0.911 5.231 4.320 0.000 0.000 0.311 115 A C -0.811 176.736 177.584 -0.063 0.000 1.068 115 A CA -0.424 51.566 52.037 -0.078 0.000 0.743 115 A CB 1.665 20.665 19.000 -0.001 0.000 1.258 115 A HN 1.080 nan 8.150 nan 0.000 0.429 116 c N 0.995 119.621 118.600 0.044 0.000 2.797 116 c HA 0.842 5.412 4.570 0.000 0.000 0.306 116 c C -0.281 173.874 174.090 0.108 0.000 1.207 116 c CA -0.543 55.835 56.329 0.082 0.000 1.507 116 c CB 1.346 43.860 42.510 0.006 0.000 2.028 116 c HN 0.999 nan 8.230 nan 0.000 0.475 117 V N 0.105 120.089 119.914 0.117 0.000 2.876 117 V HA 0.630 4.750 4.120 0.000 0.000 0.312 117 V C -0.822 175.292 176.094 0.033 0.000 1.085 117 V CA -0.949 61.381 62.300 0.050 0.000 0.945 117 V CB 1.587 33.412 31.823 0.003 0.000 1.017 117 V HN 0.809 nan 8.190 nan 0.000 0.428 118 K N 1.900 122.309 120.400 0.014 0.000 2.276 118 K HA 0.748 5.068 4.320 0.000 0.000 0.283 118 K C -0.140 176.464 176.600 0.006 0.000 1.044 118 K CA 0.135 56.432 56.287 0.016 0.000 0.944 118 K CB 1.510 34.018 32.500 0.013 0.000 1.012 118 K HN 1.083 nan 8.250 nan 0.000 0.472 119 A N 2.366 125.198 122.820 0.021 0.000 2.304 119 A HA 0.762 5.082 4.320 0.000 0.000 0.314 119 A C -0.839 176.772 177.584 0.045 0.000 1.187 119 A CA -0.440 51.597 52.037 0.000 0.000 0.810 119 A CB 1.172 20.169 19.000 -0.005 0.000 1.183 119 A HN 0.754 nan 8.150 nan 0.000 0.487 120 A N 0.850 123.662 122.820 -0.012 0.000 2.539 120 A HA 0.813 5.133 4.320 0.000 0.000 0.272 120 A C -0.689 176.791 177.584 -0.173 0.000 1.286 120 A CA -0.433 51.635 52.037 0.052 0.000 0.792 120 A CB 0.725 19.774 19.000 0.083 0.000 1.355 120 A HN 1.491 nan 8.150 nan 0.000 0.472 121 c N 0.241 118.785 118.600 -0.093 0.000 2.507 121 c HA 0.649 5.219 4.570 0.000 0.000 0.319 121 c C -0.286 173.751 174.090 -0.089 0.000 1.208 121 c CA -0.654 55.532 56.329 -0.238 0.000 1.619 121 c CB 0.661 42.958 42.510 -0.355 0.000 2.230 121 c HN 0.803 nan 8.230 nan 0.000 0.492 122 E N 2.243 122.357 120.200 -0.144 0.000 2.415 122 E HA 0.239 4.589 4.350 0.000 0.000 0.262 122 E C 0.393 176.994 176.600 0.002 0.000 1.038 122 E CA 0.292 56.634 56.400 -0.097 0.000 0.921 122 E CB 0.848 30.456 29.700 -0.154 0.000 0.950 122 E HN 0.850 nan 8.360 nan 0.000 0.438 123 A N 3.275 126.109 122.820 0.023 0.000 2.540 123 A HA -0.019 4.301 4.320 0.000 0.000 0.239 123 A C 0.538 178.165 177.584 0.072 0.000 1.061 123 A CA 0.352 52.423 52.037 0.056 0.000 0.758 123 A CB -0.100 18.929 19.000 0.047 0.000 0.991 123 A HN 0.733 nan 8.150 nan 0.000 0.502 124 K N 0.120 120.576 120.400 0.094 0.000 3.160 124 K HA -0.125 4.195 4.320 0.000 0.000 0.280 124 K C -0.169 176.499 176.600 0.113 0.000 1.154 124 K CA 1.287 57.637 56.287 0.105 0.000 0.822 124 K CB -0.777 31.777 32.500 0.091 0.000 1.239 124 K HN 0.634 nan 8.250 nan 0.000 0.489 125 K N 1.003 121.468 120.400 0.108 0.000 2.861 125 K HA 0.194 4.514 4.320 0.000 0.000 0.210 125 K C -0.154 176.508 176.600 0.103 0.000 1.112 125 K CA 0.033 56.381 56.287 0.103 0.000 1.076 125 K CB 0.611 33.171 32.500 0.099 0.000 0.853 125 K HN 0.188 nan 8.250 nan 0.000 0.463 126 K N 0.353 120.849 120.400 0.159 0.000 2.123 126 K HA 0.621 4.941 4.320 0.000 0.000 0.248 126 K C -0.548 176.200 176.600 0.246 0.000 0.969 126 K CA -0.714 55.705 56.287 0.221 0.000 0.882 126 K CB 1.935 34.611 32.500 0.294 0.000 1.080 126 K HN -0.008 nan 8.250 nan 0.000 0.441 127 A N 1.620 124.625 122.820 0.307 0.000 2.340 127 A HA 0.412 4.732 4.320 0.000 0.000 0.297 127 A C -0.816 177.035 177.584 0.444 0.000 1.195 127 A CA -0.584 51.666 52.037 0.355 0.000 0.769 127 A CB 0.840 20.038 19.000 0.332 0.000 1.163 127 A HN 0.551 nan 8.150 nan 0.000 0.472 128 T N 1.631 116.413 114.554 0.380 0.000 2.823 128 T HA 0.652 5.002 4.350 0.000 0.000 0.279 128 T C 0.488 175.276 174.700 0.147 0.000 0.998 128 T CA -0.096 62.165 62.100 0.268 0.000 0.994 128 T CB 1.738 70.701 68.868 0.157 0.000 0.960 128 T HN 0.912 nan 8.240 nan 0.000 0.448 129 G N 1.670 110.434 108.800 -0.060 0.000 2.389 129 G HA2 0.603 4.563 3.960 0.000 0.000 0.328 129 G HA3 0.603 4.563 3.960 0.000 0.000 0.328 129 G C -1.011 173.533 174.900 -0.595 0.000 1.133 129 G CA -0.487 44.293 45.100 -0.533 0.000 0.891 129 G HN 0.749 nan 8.290 nan 0.000 0.485 130 H N -0.260 118.625 119.070 -0.308 0.000 2.768 130 H HA 0.506 5.062 4.556 0.000 0.000 0.371 130 H C -0.619 174.490 175.328 -0.366 0.000 1.151 130 H CA -0.552 55.293 56.048 -0.338 0.000 1.165 130 H CB 2.391 31.861 29.762 -0.486 0.000 1.722 130 H HN 0.528 nan 8.280 nan 0.000 0.543 131 V N -0.025 119.761 119.914 -0.214 0.000 2.680 131 V HA 0.466 4.586 4.120 0.000 0.000 0.309 131 V C -0.909 175.073 176.094 -0.187 0.000 1.052 131 V CA -0.953 61.238 62.300 -0.182 0.000 0.908 131 V CB 1.431 33.205 31.823 -0.081 0.000 1.001 131 V HN 0.491 nan 8.190 nan 0.000 0.431 132 Y N 1.248 121.536 120.300 -0.021 0.000 2.307 132 Y HA 0.595 5.145 4.550 0.000 0.000 0.324 132 Y C 0.403 176.293 175.900 -0.017 0.000 1.238 132 Y CA -0.134 57.953 58.100 -0.021 0.000 1.280 132 Y CB 1.070 39.523 38.460 -0.012 0.000 1.248 132 Y HN 0.823 nan 8.280 nan 0.000 0.508 133 D N 0.967 121.476 120.400 0.181 0.000 2.440 133 D HA 0.346 4.986 4.640 0.000 0.000 0.239 133 D C 0.459 176.806 176.300 0.077 0.000 1.084 133 D CA -0.305 53.750 54.000 0.090 0.000 0.843 133 D CB 1.709 42.541 40.800 0.054 0.000 1.097 133 D HN 0.667 nan 8.370 nan 0.000 0.531 134 A N 4.449 127.301 122.820 0.052 0.000 2.032 134 A HA -0.205 4.115 4.320 0.000 0.000 0.221 134 A C 1.682 179.275 177.584 0.015 0.000 1.165 134 A CA 1.100 53.152 52.037 0.025 0.000 0.645 134 A CB -0.267 18.741 19.000 0.013 0.000 0.807 134 A HN 0.679 nan 8.150 nan 0.000 0.453 135 N N -0.905 117.805 118.700 0.017 0.000 2.467 135 N HA 0.003 4.743 4.740 0.000 0.000 0.184 135 N C 0.949 176.464 175.510 0.008 0.000 1.106 135 N CA 0.694 53.749 53.050 0.008 0.000 0.892 135 N CB 0.121 38.612 38.487 0.006 0.000 0.969 135 N HN 0.572 nan 8.380 nan 0.000 0.454 136 K N 0.025 120.434 120.400 0.016 0.000 2.402 136 K HA 0.251 4.571 4.320 0.000 0.000 0.203 136 K C 0.453 177.044 176.600 -0.016 0.000 1.077 136 K CA -0.249 56.043 56.287 0.008 0.000 1.051 136 K CB 1.379 33.894 32.500 0.025 0.000 0.907 136 K HN 0.017 nan 8.250 nan 0.000 0.554 137 I N 2.044 122.605 120.570 -0.016 0.000 2.634 137 I HA 0.002 4.172 4.170 0.000 0.000 0.284 137 I C -0.668 175.382 176.117 -0.112 0.000 1.124 137 I CA -0.269 60.977 61.300 -0.090 0.000 1.417 137 I CB 0.729 38.663 38.000 -0.110 0.000 1.396 137 I HN -0.270 nan 8.210 nan 0.000 0.571 138 V N 7.721 127.430 119.914 -0.343 0.000 2.555 138 V HA 0.335 4.455 4.120 0.000 0.000 0.302 138 V C -1.079 174.846 176.094 -0.281 0.000 1.038 138 V CA -0.549 61.551 62.300 -0.332 0.000 0.887 138 V CB 1.511 32.916 31.823 -0.698 0.000 0.991 138 V HN 0.455 nan 8.190 nan 0.000 0.434 139 Y N 1.589 121.808 120.300 -0.135 0.000 2.328 139 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 139 Y C 0.642 176.603 175.900 0.103 0.000 0.966 139 Y CA -0.557 57.535 58.100 -0.014 0.000 1.136 139 Y CB 2.145 40.616 38.460 0.018 0.000 1.170 139 Y HN 0.558 nan 8.280 nan 0.000 0.470 140 T N 4.143 118.817 114.554 0.200 0.000 2.771 140 T HA 0.577 4.927 4.350 0.000 0.000 0.281 140 T C -0.664 174.110 174.700 0.122 0.000 0.982 140 T CA -0.571 61.626 62.100 0.162 0.000 0.978 140 T CB 0.749 69.713 68.868 0.158 0.000 0.930 140 T HN 0.264 nan 8.240 nan 0.000 0.447 141 V N 4.444 124.421 119.914 0.105 0.000 2.495 141 V HA 0.485 4.605 4.120 0.000 0.000 0.298 141 V C -0.088 175.858 176.094 -0.248 0.000 1.031 141 V CA -0.935 61.349 62.300 -0.026 0.000 0.871 141 V CB 1.920 33.834 31.823 0.152 0.000 0.988 141 V HN 0.728 nan 8.190 nan 0.000 0.432 142 K N 2.938 122.945 120.400 -0.656 0.000 2.207 142 K HA 0.841 5.161 4.320 0.000 0.000 0.255 142 K C -1.423 174.631 176.600 -0.910 0.000 0.941 142 K CA -0.703 55.037 56.287 -0.911 0.000 0.825 142 K CB 2.467 34.152 32.500 -1.358 0.000 1.119 142 K HN 0.432 nan 8.250 nan 0.000 0.430 143 V N 1.648 121.246 119.914 -0.526 0.000 2.709 143 V HA 0.374 4.494 4.120 0.000 0.000 0.308 143 V C -0.858 175.133 176.094 -0.170 0.000 1.062 143 V CA -0.786 61.350 62.300 -0.272 0.000 0.901 143 V CB 1.828 33.567 31.823 -0.140 0.000 1.003 143 V HN 0.827 nan 8.190 nan 0.000 0.425 144 E N 5.777 125.943 120.200 -0.057 0.000 2.278 144 E HA 0.508 4.858 4.350 0.000 0.000 0.272 144 E C -2.909 173.614 176.600 -0.128 0.000 0.890 144 E CA -1.916 54.416 56.400 -0.113 0.000 0.770 144 E CB 3.368 33.037 29.700 -0.052 0.000 1.212 144 E HN 0.483 nan 8.360 nan 0.000 0.415 145 P HA 0.135 nan 4.420 nan 0.000 0.281 145 P C -0.857 176.370 177.300 -0.122 0.000 1.249 145 P CA -0.289 62.671 63.100 -0.233 0.000 0.810 145 P CB 0.777 32.179 31.700 -0.496 0.000 1.008 146 H N 1.260 120.200 119.070 -0.215 0.000 3.004 146 H HA 0.116 4.672 4.556 0.000 0.000 0.267 146 H C 0.942 176.277 175.328 0.012 0.000 1.165 146 H CA 0.120 56.144 56.048 -0.041 0.000 1.450 146 H CB 0.245 30.008 29.762 0.001 0.000 1.488 146 H HN 0.446 nan 8.280 nan 0.000 0.478 147 T N -0.349 114.339 114.554 0.225 0.000 3.105 147 T HA 0.182 4.532 4.350 0.000 0.000 0.253 147 T C 1.587 176.459 174.700 0.287 0.000 1.047 147 T CA 0.125 62.401 62.100 0.294 0.000 0.944 147 T CB 0.393 69.469 68.868 0.347 0.000 1.016 147 T HN 0.746 nan 8.240 nan 0.000 0.544 148 G N 1.385 110.373 108.800 0.314 0.000 2.148 148 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 148 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 148 G C -0.497 174.627 174.900 0.374 0.000 0.981 148 G CA 0.104 45.406 45.100 0.335 0.000 0.670 148 G HN 0.619 nan 8.290 nan 0.000 0.528 149 D N -0.640 119.943 120.400 0.305 0.000 2.391 149 D HA 0.428 5.068 4.640 0.000 0.000 0.245 149 D C -0.732 175.581 176.300 0.020 0.000 1.069 149 D CA -0.468 53.634 54.000 0.170 0.000 0.831 149 D CB 1.612 42.438 40.800 0.044 0.000 1.204 149 D HN 0.150 nan 8.370 nan 0.000 0.503 150 Y N 1.912 122.109 120.300 -0.170 0.000 2.313 150 Y HA 0.361 4.911 4.550 0.000 0.000 0.332 150 Y C -0.837 174.951 175.900 -0.186 0.000 1.071 150 Y CA -0.240 57.593 58.100 -0.446 0.000 1.169 150 Y CB 0.914 38.982 38.460 -0.653 0.000 1.192 150 Y HN 0.069 nan 8.280 nan 0.000 0.487 151 V N 6.387 125.747 119.914 -0.922 0.000 2.531 151 V HA 0.678 4.798 4.120 0.000 0.000 0.301 151 V C -0.014 175.774 176.094 -0.510 0.000 1.034 151 V CA -0.908 61.109 62.300 -0.472 0.000 0.865 151 V CB 1.225 32.920 31.823 -0.215 0.000 0.995 151 V HN 1.011 nan 8.190 nan 0.000 0.424 152 A N 3.480 126.170 122.820 -0.216 0.000 2.327 152 A HA 0.691 5.011 4.320 0.000 0.000 0.255 152 A C 1.599 179.002 177.584 -0.301 0.000 1.099 152 A CA 0.446 52.384 52.037 -0.165 0.000 0.801 152 A CB 0.386 19.357 19.000 -0.049 0.000 1.062 152 A HN 1.404 nan 8.150 nan 0.000 0.496 153 A N 0.764 123.197 122.820 -0.645 0.000 1.978 153 A HA -0.167 4.153 4.320 0.000 0.000 0.220 153 A C 1.641 179.109 177.584 -0.193 0.000 1.170 153 A CA 1.902 53.608 52.037 -0.551 0.000 0.636 153 A CB -0.704 17.950 19.000 -0.578 0.000 0.810 153 A HN 1.005 nan 8.150 nan 0.000 0.448 154 N N 0.216 118.827 118.700 -0.148 0.000 2.461 154 N HA 0.010 4.750 4.740 0.000 0.000 0.188 154 N C -0.038 175.442 175.510 -0.050 0.000 1.134 154 N CA 0.279 53.281 53.050 -0.080 0.000 0.878 154 N CB -0.102 38.345 38.487 -0.067 0.000 0.972 154 N HN 0.607 nan 8.380 nan 0.000 0.456 155 E N -0.136 120.033 120.200 -0.052 0.000 2.232 155 E HA 0.348 4.698 4.350 0.000 0.000 0.264 155 E C -0.552 176.049 176.600 0.002 0.000 0.973 155 E CA -0.870 55.513 56.400 -0.029 0.000 0.849 155 E CB 1.363 31.037 29.700 -0.043 0.000 1.198 155 E HN 0.252 nan 8.360 nan 0.000 0.407 156 T N -1.108 113.452 114.554 0.011 0.000 2.758 156 T HA 0.172 4.522 4.350 0.000 0.000 0.285 156 T C -0.355 174.376 174.700 0.053 0.000 0.981 156 T CA -0.876 61.253 62.100 0.048 0.000 0.965 156 T CB 0.827 69.721 68.868 0.043 0.000 0.927 156 T HN 0.391 nan 8.240 nan 0.000 0.448 157 H N 3.550 122.625 119.070 0.009 0.000 2.800 157 H HA 0.193 4.749 4.556 0.000 0.000 0.291 157 H C 1.390 176.732 175.328 0.024 0.000 1.076 157 H CA 0.082 56.131 56.048 0.002 0.000 1.452 157 H CB 1.176 30.934 29.762 -0.007 0.000 1.461 157 H HN 0.897 nan 8.280 nan 0.000 0.488 158 S N 2.206 117.901 115.700 -0.008 0.000 2.440 158 S HA -0.116 4.354 4.470 0.000 0.000 0.238 158 S C 1.932 176.649 174.600 0.195 0.000 1.010 158 S CA 0.807 59.050 58.200 0.072 0.000 0.972 158 S CB -0.083 63.116 63.200 -0.002 0.000 0.774 158 S HN 0.658 nan 8.310 nan 0.000 0.501 159 G N 0.662 109.734 108.800 0.453 0.000 3.042 159 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 159 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 159 G C 0.402 175.398 174.900 0.161 0.000 1.166 159 G CA -0.705 44.592 45.100 0.328 0.000 0.767 159 G HN 0.484 nan 8.290 nan 0.000 0.546 160 R N 1.094 121.689 120.500 0.158 0.000 2.442 160 R HA 0.309 4.649 4.340 0.000 0.000 0.291 160 R C -0.371 175.934 176.300 0.009 0.000 1.069 160 R CA -0.000 56.122 56.100 0.037 0.000 1.022 160 R CB 0.396 30.752 30.300 0.093 0.000 0.976 160 R HN -0.123 nan 8.270 nan 0.000 0.443 161 K N 2.424 122.792 120.400 -0.053 0.000 2.267 161 K HA 0.379 4.699 4.320 0.000 0.000 0.246 161 K C -0.836 175.693 176.600 -0.119 0.000 0.954 161 K CA -0.709 55.541 56.287 -0.060 0.000 0.824 161 K CB 2.375 34.846 32.500 -0.047 0.000 1.167 161 K HN 0.566 nan 8.250 nan 0.000 0.431 162 T N 0.589 115.085 114.554 -0.097 0.000 2.841 162 T HA 0.654 5.004 4.350 0.000 0.000 0.283 162 T C -0.989 173.637 174.700 -0.123 0.000 1.000 162 T CA -0.699 61.331 62.100 -0.117 0.000 0.977 162 T CB 1.677 70.499 68.868 -0.076 0.000 0.979 162 T HN 0.590 nan 8.240 nan 0.000 0.446 163 A N 2.085 124.819 122.820 -0.145 0.000 2.356 163 A HA 0.790 5.110 4.320 0.000 0.000 0.310 163 A C -0.252 177.104 177.584 -0.380 0.000 1.075 163 A CA -0.686 51.184 52.037 -0.278 0.000 0.746 163 A CB 1.375 20.230 19.000 -0.240 0.000 1.221 163 A HN 0.655 nan 8.150 nan 0.000 0.443 164 S N 0.747 116.136 115.700 -0.518 0.000 2.501 164 S HA 0.830 5.300 4.470 0.000 0.000 0.301 164 S C -1.155 173.041 174.600 -0.672 0.000 1.096 164 S CA -0.121 57.853 58.200 -0.377 0.000 1.063 164 S CB 0.452 63.553 63.200 -0.164 0.000 1.042 164 S HN 0.452 nan 8.310 nan 0.000 0.494 165 F N 1.103 121.045 119.950 -0.013 0.000 2.551 165 F HA 0.611 5.138 4.527 0.000 0.000 0.316 165 F C 0.671 176.452 175.800 -0.032 0.000 1.089 165 F CA -0.646 57.334 58.000 -0.033 0.000 0.915 165 F CB 2.248 41.214 39.000 -0.057 0.000 1.186 165 F HN 0.540 nan 8.300 nan 0.000 0.456 166 T N -1.293 113.335 114.554 0.124 0.000 2.901 166 T HA 0.498 4.848 4.350 0.000 0.000 0.293 166 T C 0.778 175.497 174.700 0.030 0.000 1.084 166 T CA -0.724 61.406 62.100 0.050 0.000 1.008 166 T CB 1.467 70.340 68.868 0.008 0.000 1.170 166 T HN 0.555 nan 8.240 nan 0.000 0.509 167 I N 1.218 121.786 120.570 -0.004 0.000 2.335 167 I HA -0.189 3.981 4.170 0.000 0.000 0.251 167 I C 2.538 178.650 176.117 -0.008 0.000 1.129 167 I CA 1.893 63.179 61.300 -0.023 0.000 1.402 167 I CB -0.179 37.804 38.000 -0.028 0.000 1.069 167 I HN 0.877 nan 8.210 nan 0.000 0.424 168 S N -1.917 113.783 115.700 -0.000 0.000 2.593 168 S HA 0.044 4.514 4.470 0.000 0.000 0.217 168 S C 0.928 175.533 174.600 0.008 0.000 0.966 168 S CA -0.122 58.079 58.200 0.001 0.000 0.914 168 S CB 0.237 63.436 63.200 -0.002 0.000 0.776 168 S HN 0.224 nan 8.310 nan 0.000 0.523 169 S N 1.686 117.401 115.700 0.025 0.000 2.312 169 S HA 0.234 4.704 4.470 0.000 0.000 0.173 169 S C 0.420 175.092 174.600 0.121 0.000 1.488 169 S CA -0.588 57.634 58.200 0.036 0.000 1.239 169 S CB 0.478 63.677 63.200 -0.003 0.000 1.215 169 S HN 0.605 nan 8.310 nan 0.000 0.438 170 E N 1.986 122.260 120.200 0.124 0.000 2.447 170 E HA 0.209 4.559 4.350 0.000 0.000 0.195 170 E C 0.453 177.217 176.600 0.273 0.000 1.028 170 E CA -0.096 56.416 56.400 0.187 0.000 0.876 170 E CB 0.339 30.055 29.700 0.027 0.000 0.885 170 E HN 0.357 nan 8.360 nan 0.000 0.500 171 K N 0.837 121.364 120.400 0.211 0.000 2.324 171 K HA 0.333 4.653 4.320 0.000 0.000 0.253 171 K C -1.449 175.238 176.600 0.144 0.000 0.932 171 K CA -0.480 55.927 56.287 0.200 0.000 0.799 171 K CB 2.263 34.814 32.500 0.085 0.000 1.154 171 K HN -0.124 nan 8.250 nan 0.000 0.425 172 T N 3.767 118.419 114.554 0.163 0.000 2.912 172 T HA 0.472 4.822 4.350 0.000 0.000 0.299 172 T C -0.952 173.771 174.700 0.040 0.000 1.052 172 T CA -0.699 61.414 62.100 0.021 0.000 0.996 172 T CB 0.862 69.652 68.868 -0.130 0.000 1.070 172 T HN 0.344 nan 8.240 nan 0.000 0.465 173 I N 3.709 124.282 120.570 0.005 0.000 2.362 173 I HA 0.433 4.603 4.170 0.000 0.000 0.289 173 I C -0.490 175.626 176.117 -0.002 0.000 0.994 173 I CA -0.597 60.709 61.300 0.010 0.000 1.158 173 I CB 1.199 39.203 38.000 0.006 0.000 1.315 173 I HN 0.453 nan 8.210 nan 0.000 0.451 174 L N 5.244 126.469 121.223 0.004 0.000 2.325 174 L HA 0.465 4.805 4.340 0.000 0.000 0.278 174 L C 0.346 177.223 176.870 0.012 0.000 1.023 174 L CA -0.487 54.352 54.840 -0.003 0.000 0.811 174 L CB 2.020 44.073 42.059 -0.011 0.000 1.249 174 L HN 0.481 nan 8.230 nan 0.000 0.431 175 T N 3.991 118.554 114.554 0.016 0.000 2.738 175 T HA 0.301 4.651 4.350 0.000 0.000 0.298 175 T C 0.449 175.180 174.700 0.053 0.000 0.962 175 T CA -0.473 61.646 62.100 0.033 0.000 0.972 175 T CB 0.452 69.335 68.868 0.026 0.000 0.928 175 T HN 0.288 nan 8.240 nan 0.000 0.474 176 M N 3.869 123.517 119.600 0.080 0.000 3.690 176 M HA 0.239 4.719 4.480 0.000 0.000 0.209 176 M C 1.498 177.924 176.300 0.211 0.000 1.403 176 M CA -0.198 55.177 55.300 0.126 0.000 1.621 176 M CB -1.512 31.160 32.600 0.119 0.000 1.056 176 M HN 0.959 nan 8.290 nan 0.000 0.593 177 G N 2.438 111.323 108.800 0.142 0.000 2.622 177 G HA2 -0.328 3.632 3.960 0.000 0.000 0.307 177 G HA3 -0.328 3.632 3.960 0.000 0.000 0.307 177 G C 0.660 175.601 174.900 0.068 0.000 1.226 177 G CA 0.545 45.719 45.100 0.122 0.000 0.997 177 G HN 0.605 nan 8.290 nan 0.000 0.551 178 E N 0.171 120.362 120.200 -0.016 0.000 2.489 178 E HA 0.211 4.561 4.350 0.000 0.000 0.193 178 E C 1.641 178.117 176.600 -0.207 0.000 1.057 178 E CA 0.245 56.564 56.400 -0.135 0.000 0.866 178 E CB 0.045 29.621 29.700 -0.206 0.000 0.916 178 E HN 0.581 nan 8.360 nan 0.000 0.500 179 Y N 0.503 120.819 120.300 0.026 0.000 2.529 179 Y HA 0.128 4.678 4.550 0.000 0.000 0.290 179 Y C 1.386 177.293 175.900 0.010 0.000 1.177 179 Y CA 0.473 58.584 58.100 0.019 0.000 1.305 179 Y CB 0.354 38.831 38.460 0.028 0.000 1.047 179 Y HN 0.059 nan 8.280 nan 0.000 0.522 180 G N -0.081 108.789 108.800 0.116 0.000 2.526 180 G HA2 -0.177 3.783 3.960 0.000 0.000 0.250 180 G HA3 -0.177 3.783 3.960 0.000 0.000 0.250 180 G C -1.614 173.329 174.900 0.071 0.000 1.289 180 G CA -0.844 44.300 45.100 0.074 0.000 0.947 180 G HN 0.030 nan 8.290 nan 0.000 0.517 181 D N -0.658 119.770 120.400 0.047 0.000 2.163 181 D HA 0.604 5.244 4.640 0.000 0.000 0.248 181 D C -0.234 176.084 176.300 0.031 0.000 1.035 181 D CA -0.050 53.972 54.000 0.035 0.000 0.872 181 D CB 2.033 42.847 40.800 0.023 0.000 1.183 181 D HN 0.738 nan 8.370 nan 0.000 0.445 182 V N 1.233 121.163 119.914 0.025 0.000 2.604 182 V HA 0.596 4.716 4.120 0.000 0.000 0.305 182 V C -0.729 175.377 176.094 0.021 0.000 1.043 182 V CA -0.500 61.811 62.300 0.019 0.000 0.888 182 V CB 1.817 33.647 31.823 0.011 0.000 0.995 182 V HN 0.678 nan 8.190 nan 0.000 0.429 183 S N 7.216 122.928 115.700 0.020 0.000 2.475 183 S HA 0.789 5.259 4.470 0.000 0.000 0.298 183 S C -0.931 173.692 174.600 0.040 0.000 1.119 183 S CA -0.722 57.497 58.200 0.031 0.000 1.085 183 S CB 1.421 64.634 63.200 0.023 0.000 1.028 183 S HN 0.703 nan 8.310 nan 0.000 0.489 184 L N 3.167 124.441 121.223 0.085 0.000 2.349 184 L HA 0.541 4.881 4.340 0.000 0.000 0.278 184 L C -0.997 175.934 176.870 0.102 0.000 0.996 184 L CA -0.597 54.304 54.840 0.101 0.000 0.825 184 L CB 1.770 43.979 42.059 0.250 0.000 1.243 184 L HN 0.674 nan 8.230 nan 0.000 0.412 185 L N 4.040 125.231 121.223 -0.052 0.000 2.324 185 L HA 0.515 4.855 4.340 0.000 0.000 0.274 185 L C -1.182 175.502 176.870 -0.310 0.000 1.012 185 L CA -0.219 54.558 54.840 -0.105 0.000 0.859 185 L CB 0.958 42.981 42.059 -0.060 0.000 1.224 185 L HN 0.678 nan 8.230 nan 0.000 0.429 186 c N 4.001 122.220 118.600 -0.635 0.000 2.322 186 c HA 0.509 5.079 4.570 0.000 0.000 0.324 186 c C 0.225 174.008 174.090 -0.510 0.000 1.284 186 c CA -0.803 55.082 56.329 -0.739 0.000 1.606 186 c CB 1.203 42.891 42.510 -1.371 0.000 2.251 186 c HN 0.714 nan 8.230 nan 0.000 0.502 187 R N 2.601 122.883 120.500 -0.362 0.000 2.215 187 R HA 0.283 4.623 4.340 0.000 0.000 0.337 187 R C 0.745 176.824 176.300 -0.368 0.000 1.010 187 R CA -0.346 55.586 56.100 -0.281 0.000 0.871 187 R CB 1.092 31.283 30.300 -0.182 0.000 1.134 187 R HN 0.662 nan 8.270 nan 0.000 0.477 188 V N 2.548 122.220 119.914 -0.403 0.000 2.469 188 V HA -0.283 3.837 4.120 0.000 0.000 0.251 188 V C 2.228 178.116 176.094 -0.344 0.000 1.064 188 V CA 2.391 64.352 62.300 -0.564 0.000 1.066 188 V CB -0.425 31.179 31.823 -0.366 0.000 0.667 188 V HN 0.903 nan 8.190 nan 0.000 0.461 189 A N 0.422 123.118 122.820 -0.207 0.000 2.070 189 A HA -0.160 4.160 4.320 0.000 0.000 0.220 189 A C 2.399 179.915 177.584 -0.113 0.000 1.159 189 A CA 1.814 53.776 52.037 -0.125 0.000 0.656 189 A CB -0.485 18.464 19.000 -0.086 0.000 0.800 189 A HN 0.700 nan 8.150 nan 0.000 0.453 190 S N -0.813 114.796 115.700 -0.151 0.000 2.593 190 S HA 0.335 4.805 4.470 0.000 0.000 0.217 190 S C 1.167 175.707 174.600 -0.100 0.000 0.966 190 S CA 0.392 58.537 58.200 -0.092 0.000 0.914 190 S CB -0.492 62.653 63.200 -0.091 0.000 0.776 190 S HN 0.615 nan 8.310 nan 0.000 0.523 191 G N 1.167 109.834 108.800 -0.221 0.000 2.489 191 G HA2 0.452 4.412 3.960 0.000 0.000 0.271 191 G HA3 0.452 4.412 3.960 0.000 0.000 0.271 191 G C -0.396 174.370 174.900 -0.223 0.000 1.427 191 G CA -0.528 44.400 45.100 -0.286 0.000 1.057 191 G HN 0.302 nan 8.290 nan 0.000 0.532 192 V N 0.768 120.559 119.914 -0.205 0.000 2.585 192 V HA 0.075 4.195 4.120 0.000 0.000 0.296 192 V C 0.298 176.379 176.094 -0.023 0.000 1.035 192 V CA -0.071 62.170 62.300 -0.098 0.000 1.084 192 V CB 1.123 32.895 31.823 -0.084 0.000 0.953 192 V HN 0.719 nan 8.190 nan 0.000 0.483 193 D N 3.875 124.285 120.400 0.017 0.000 2.351 193 D HA 0.279 4.919 4.640 0.000 0.000 0.251 193 D C 0.445 176.760 176.300 0.025 0.000 1.137 193 D CA -0.029 53.984 54.000 0.022 0.000 0.879 193 D CB 0.887 41.709 40.800 0.036 0.000 1.181 193 D HN 0.450 nan 8.370 nan 0.000 0.448 194 L N 3.487 124.726 121.223 0.026 0.000 2.857 194 L HA 0.338 4.678 4.340 0.000 0.000 0.249 194 L C 1.976 178.883 176.870 0.062 0.000 1.172 194 L CA -0.220 54.653 54.840 0.055 0.000 0.980 194 L CB 0.136 42.233 42.059 0.064 0.000 1.299 194 L HN 0.521 nan 8.230 nan 0.000 0.535 195 A N 0.163 123.005 122.820 0.037 0.000 1.908 195 A HA -0.188 4.132 4.320 0.000 0.000 0.218 195 A C 2.026 179.607 177.584 -0.006 0.000 1.181 195 A CA 1.484 53.536 52.037 0.025 0.000 0.627 195 A CB -0.150 18.864 19.000 0.025 0.000 0.818 195 A HN 0.395 nan 8.150 nan 0.000 0.445 196 Q N -0.031 119.742 119.800 -0.046 0.000 2.246 196 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 196 Q C -0.362 175.513 176.000 -0.209 0.000 0.883 196 Q CA 0.237 55.925 55.803 -0.191 0.000 0.952 196 Q CB 0.044 28.594 28.738 -0.312 0.000 1.078 196 Q HN 0.489 nan 8.270 nan 0.000 0.493 197 T N 0.525 115.053 114.554 -0.043 0.000 2.875 197 T HA 0.494 4.844 4.350 0.000 0.000 0.284 197 T C -0.317 174.396 174.700 0.021 0.000 0.995 197 T CA -0.262 61.854 62.100 0.027 0.000 1.060 197 T CB 1.768 70.717 68.868 0.135 0.000 0.967 197 T HN -0.202 nan 8.240 nan 0.000 0.476 198 V N 4.546 124.466 119.914 0.010 0.000 2.638 198 V HA 0.397 4.517 4.120 0.000 0.000 0.306 198 V C -0.646 175.439 176.094 -0.014 0.000 1.052 198 V CA -0.978 61.266 62.300 -0.093 0.000 0.885 198 V CB 1.938 33.611 31.823 -0.251 0.000 0.999 198 V HN 0.721 nan 8.190 nan 0.000 0.424 199 I N 5.338 125.893 120.570 -0.024 0.000 2.312 199 I HA 0.316 4.486 4.170 0.000 0.000 0.291 199 I C -0.159 176.078 176.117 0.200 0.000 1.031 199 I CA -0.315 61.056 61.300 0.117 0.000 1.293 199 I CB 1.171 39.231 38.000 0.101 0.000 1.403 199 I HN 0.440 nan 8.210 nan 0.000 0.484 200 L N 7.687 129.082 121.223 0.288 0.000 2.276 200 L HA 0.410 4.750 4.340 0.000 0.000 0.286 200 L C 0.013 177.179 176.870 0.494 0.000 1.061 200 L CA 0.199 55.262 54.840 0.372 0.000 0.807 200 L CB 0.874 43.198 42.059 0.442 0.000 1.177 200 L HN 0.663 nan 8.230 nan 0.000 0.429 201 E N 4.770 125.253 120.200 0.472 0.000 2.210 201 E HA 0.400 4.750 4.350 0.000 0.000 0.266 201 E C -0.799 176.044 176.600 0.405 0.000 0.883 201 E CA -0.603 56.060 56.400 0.440 0.000 0.761 201 E CB 1.265 31.228 29.700 0.438 0.000 1.156 201 E HN 0.777 nan 8.360 nan 0.000 0.412 202 L N 1.868 123.332 121.223 0.403 0.000 2.611 202 L HA 0.359 4.699 4.340 0.000 0.000 0.187 202 L C 0.239 177.258 176.870 0.248 0.000 1.334 202 L CA -0.458 54.572 54.840 0.317 0.000 2.722 202 L CB 0.099 42.354 42.059 0.326 0.000 2.570 202 L HN 0.544 nan 8.230 nan 0.000 1.073 203 D N 0.101 120.629 120.400 0.213 0.000 2.464 203 D HA 0.110 4.750 4.640 0.000 0.000 0.243 203 D C 0.571 176.947 176.300 0.126 0.000 1.104 203 D CA -0.402 53.690 54.000 0.154 0.000 0.883 203 D CB 1.047 41.926 40.800 0.131 0.000 1.050 203 D HN 0.298 nan 8.370 nan 0.000 0.524 204 K N 1.136 121.592 120.400 0.093 0.000 2.519 204 K HA -0.127 4.193 4.320 0.000 0.000 0.196 204 K C 1.041 177.647 176.600 0.011 0.000 1.041 204 K CA 1.360 57.665 56.287 0.031 0.000 0.954 204 K CB -0.327 32.156 32.500 -0.029 0.000 0.774 204 K HN 0.314 nan 8.250 nan 0.000 0.480 205 T N -1.767 112.805 114.554 0.030 0.000 3.100 205 T HA 0.121 4.471 4.350 0.000 0.000 0.253 205 T C 0.693 175.401 174.700 0.014 0.000 1.118 205 T CA -0.387 61.722 62.100 0.015 0.000 1.058 205 T CB -0.067 68.814 68.868 0.022 0.000 0.953 205 T HN -0.016 nan 8.240 nan 0.000 0.515 206 V N 2.545 122.481 119.914 0.037 0.000 2.529 206 V HA 0.114 4.234 4.120 0.000 0.000 0.292 206 V C 1.647 177.733 176.094 -0.012 0.000 1.028 206 V CA 0.063 62.387 62.300 0.039 0.000 1.074 206 V CB 0.975 32.853 31.823 0.092 0.000 0.958 206 V HN 0.500 nan 8.190 nan 0.000 0.481 207 E N 3.107 123.258 120.200 -0.082 0.000 2.152 207 E HA -0.111 4.239 4.350 0.000 0.000 0.192 207 E C 0.669 177.064 176.600 -0.343 0.000 0.983 207 E CA 0.576 56.830 56.400 -0.243 0.000 0.818 207 E CB 0.144 29.622 29.700 -0.369 0.000 0.758 207 E HN 0.801 nan 8.360 nan 0.000 0.467 208 H N -0.021 119.072 119.070 0.039 0.000 2.655 208 H HA 0.311 4.867 4.556 0.000 0.000 0.309 208 H C -0.420 174.945 175.328 0.062 0.000 1.180 208 H CA 0.207 56.279 56.048 0.040 0.000 1.087 208 H CB -0.115 29.670 29.762 0.039 0.000 1.494 208 H HN 0.084 nan 8.280 nan 0.000 0.515 209 L N 0.658 121.944 121.223 0.106 0.000 2.518 209 L HA 0.344 4.684 4.340 0.000 0.000 0.257 209 L C -2.381 174.482 176.870 -0.013 0.000 0.980 209 L CA -2.015 52.899 54.840 0.125 0.000 0.837 209 L CB 2.872 45.068 42.059 0.228 0.000 1.410 209 L HN 0.057 nan 8.230 nan 0.000 0.410 210 P HA 0.115 nan 4.420 nan 0.000 0.272 210 P C 0.534 177.581 177.300 -0.421 0.000 1.230 210 P CA -0.325 62.558 63.100 -0.363 0.000 0.788 210 P CB 0.600 31.884 31.700 -0.694 0.000 0.949 211 T N -1.758 112.628 114.554 -0.280 0.000 3.085 211 T HA 0.403 4.753 4.350 0.000 0.000 0.263 211 T C 0.534 175.100 174.700 -0.222 0.000 1.127 211 T CA 0.512 62.496 62.100 -0.195 0.000 1.103 211 T CB -0.184 68.592 68.868 -0.152 0.000 0.921 211 T HN 0.601 nan 8.240 nan 0.000 0.510 212 A N -0.587 121.971 122.820 -0.435 0.000 2.566 212 A HA 0.575 4.895 4.320 0.000 0.000 0.290 212 A C -1.941 175.435 177.584 -0.347 0.000 1.071 212 A CA -1.231 50.702 52.037 -0.173 0.000 0.658 212 A CB 0.553 19.545 19.000 -0.014 0.000 1.285 212 A HN 0.344 nan 8.150 nan 0.000 0.427 213 W N 0.100 121.468 121.300 0.114 0.000 2.950 213 W HA 0.541 5.201 4.660 0.000 0.000 0.340 213 W C -0.352 176.228 176.519 0.102 0.000 1.139 213 W CA -0.377 57.025 57.345 0.096 0.000 1.188 213 W CB 2.154 31.666 29.460 0.086 0.000 1.426 213 W HN 0.884 nan 8.180 nan 0.000 0.531 214 Q N 2.561 122.535 119.800 0.290 0.000 2.368 214 Q HA 0.426 4.766 4.340 0.000 0.000 0.256 214 Q C -0.713 175.396 176.000 0.181 0.000 0.980 214 Q CA -0.160 55.770 55.803 0.211 0.000 0.887 214 Q CB 1.330 30.168 28.738 0.167 0.000 1.221 214 Q HN 0.415 nan 8.270 nan 0.000 0.458 215 V N 0.308 120.328 119.914 0.175 0.000 3.046 215 V HA 0.492 4.612 4.120 0.000 0.000 0.316 215 V C -0.469 175.742 176.094 0.195 0.000 1.104 215 V CA -1.033 61.353 62.300 0.145 0.000 1.006 215 V CB 1.710 33.658 31.823 0.208 0.000 1.058 215 V HN 0.808 nan 8.190 nan 0.000 0.440 216 H N 1.763 120.926 119.070 0.155 0.000 2.722 216 H HA 0.312 4.868 4.556 0.000 0.000 0.328 216 H C 1.252 176.766 175.328 0.310 0.000 1.067 216 H CA 0.742 56.908 56.048 0.197 0.000 1.447 216 H CB 1.324 31.183 29.762 0.161 0.000 1.469 216 H HN 0.910 nan 8.280 nan 0.000 0.544 217 R N 3.166 123.643 120.500 -0.039 0.000 2.103 217 R HA -0.165 4.176 4.340 0.000 0.000 0.242 217 R C 0.743 177.267 176.300 0.373 0.000 1.142 217 R CA 2.088 58.286 56.100 0.163 0.000 0.960 217 R CB 0.115 30.413 30.300 -0.003 0.000 0.858 217 R HN 0.668 nan 8.270 nan 0.000 0.439 218 D N -0.754 119.977 120.400 0.552 0.000 2.144 218 D HA -0.188 4.452 4.640 0.000 0.000 0.200 218 D C 1.420 177.924 176.300 0.340 0.000 0.978 218 D CA 1.047 55.288 54.000 0.400 0.000 0.833 218 D CB -0.412 40.596 40.800 0.345 0.000 0.961 218 D HN 0.409 nan 8.370 nan 0.000 0.470 219 W N 0.841 122.293 121.300 0.255 0.000 2.379 219 W HA -0.197 4.463 4.660 0.000 0.000 0.307 219 W C 2.109 178.710 176.519 0.136 0.000 1.200 219 W CA 0.957 58.387 57.345 0.140 0.000 1.297 219 W CB -0.687 28.861 29.460 0.146 0.000 1.140 219 W HN -0.089 nan 8.180 nan 0.000 0.507 220 F N 1.913 122.022 119.950 0.265 0.000 2.095 220 F HA -0.232 4.295 4.527 0.000 0.000 0.298 220 F C 1.868 177.655 175.800 -0.022 0.000 1.104 220 F CA 2.623 60.654 58.000 0.052 0.000 1.232 220 F CB -1.027 38.137 39.000 0.274 0.000 0.987 220 F HN -0.094 nan 8.300 nan 0.000 0.475 221 N N -0.461 118.261 118.700 0.037 0.000 2.520 221 N HA -0.134 4.606 4.740 0.000 0.000 0.185 221 N C 0.384 175.771 175.510 -0.204 0.000 1.068 221 N CA 0.932 53.919 53.050 -0.106 0.000 0.911 221 N CB -0.127 38.365 38.487 0.009 0.000 0.961 221 N HN 0.286 nan 8.380 nan 0.000 0.446 222 D N -0.075 120.173 120.400 -0.253 0.000 2.363 222 D HA 0.147 4.787 4.640 0.000 0.000 0.214 222 D C -0.290 175.756 176.300 -0.424 0.000 1.093 222 D CA -0.057 53.780 54.000 -0.272 0.000 0.837 222 D CB 0.347 41.035 40.800 -0.187 0.000 0.948 222 D HN 0.131 nan 8.370 nan 0.000 0.507 223 L N 1.175 121.994 121.223 -0.673 0.000 2.499 223 L HA 0.150 4.490 4.340 0.000 0.000 0.273 223 L C 0.782 177.322 176.870 -0.551 0.000 1.195 223 L CA -0.428 53.908 54.840 -0.841 0.000 0.882 223 L CB 0.606 41.818 42.059 -1.412 0.000 1.133 223 L HN 0.002 nan 8.230 nan 0.000 0.483 224 A N 7.081 129.674 122.820 -0.379 0.000 3.091 224 A HA 0.559 4.879 4.320 0.000 0.000 0.264 224 A C -0.136 177.355 177.584 -0.156 0.000 1.673 224 A CA -0.139 51.782 52.037 -0.194 0.000 1.362 224 A CB -0.548 18.368 19.000 -0.140 0.000 1.137 224 A HN 0.626 nan 8.150 nan 0.000 0.617 225 L N 0.145 121.294 121.223 -0.124 0.000 2.359 225 L HA 0.480 4.820 4.340 0.000 0.000 0.256 225 L C -2.674 174.345 176.870 0.249 0.000 1.026 225 L CA -2.640 52.191 54.840 -0.015 0.000 0.828 225 L CB 2.674 44.648 42.059 -0.141 0.000 1.406 225 L HN 0.106 nan 8.230 nan 0.000 0.413 226 P HA 0.053 nan 4.420 nan 0.000 0.271 226 P C -1.449 176.183 177.300 0.553 0.000 1.218 226 P CA -0.024 63.228 63.100 0.253 0.000 0.780 226 P CB 0.372 32.078 31.700 0.010 0.000 0.901 227 W N 1.902 123.424 121.300 0.370 0.000 3.062 227 W HA 0.692 5.352 4.660 0.000 0.000 0.336 227 W C -1.467 175.047 176.519 -0.009 0.000 1.224 227 W CA -0.988 56.471 57.345 0.190 0.000 1.159 227 W CB 1.275 30.576 29.460 -0.265 0.000 1.454 227 W HN 0.447 nan 8.180 nan 0.000 0.569 228 K N 0.230 120.533 120.400 -0.162 0.000 2.617 228 K HA 0.364 4.684 4.320 0.000 0.000 0.293 228 K C -1.399 174.998 176.600 -0.338 0.000 1.034 228 K CA -0.858 55.082 56.287 -0.577 0.000 0.884 228 K CB 1.888 33.831 32.500 -0.928 0.000 1.541 228 K HN 0.464 nan 8.250 nan 0.000 0.409 229 H N 0.891 119.874 119.070 -0.145 0.000 2.505 229 H HA 0.110 4.666 4.556 0.000 0.000 0.351 229 H C -0.377 174.864 175.328 -0.145 0.000 1.151 229 H CA -0.328 55.681 56.048 -0.066 0.000 1.339 229 H CB 1.537 31.275 29.762 -0.040 0.000 1.483 229 H HN 0.702 nan 8.280 nan 0.000 0.558 230 E N 0.437 120.659 120.200 0.037 0.000 2.437 230 E HA 0.057 4.407 4.350 0.000 0.000 0.263 230 E C 0.741 177.323 176.600 -0.029 0.000 1.030 230 E CA 0.883 57.270 56.400 -0.021 0.000 0.934 230 E CB 0.265 29.965 29.700 -0.000 0.000 0.943 230 E HN 0.869 nan 8.360 nan 0.000 0.444 231 G N 2.604 111.371 108.800 -0.056 0.000 2.363 231 G HA2 -0.358 3.602 3.960 0.000 0.000 0.238 231 G HA3 -0.358 3.602 3.960 0.000 0.000 0.238 231 G C 0.390 175.239 174.900 -0.084 0.000 1.062 231 G CA 0.249 45.317 45.100 -0.053 0.000 0.629 231 G HN 1.001 nan 8.290 nan 0.000 0.514 232 A N 0.273 123.024 122.820 -0.116 0.000 2.445 232 A HA 0.617 4.937 4.320 0.000 0.000 0.242 232 A C 1.201 178.645 177.584 -0.232 0.000 1.075 232 A CA 1.412 53.351 52.037 -0.162 0.000 0.777 232 A CB 0.565 19.444 19.000 -0.201 0.000 1.013 232 A HN 0.604 nan 8.150 nan 0.000 0.493 233 Q N 0.585 120.269 119.800 -0.193 0.000 2.204 233 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 233 Q C -0.098 175.760 176.000 -0.236 0.000 0.946 233 Q CA 0.654 56.354 55.803 -0.171 0.000 0.859 233 Q CB 0.069 28.750 28.738 -0.095 0.000 0.946 233 Q HN 0.849 nan 8.270 nan 0.000 0.474 234 N N -0.948 117.589 118.700 -0.272 0.000 2.432 234 N HA 0.199 4.939 4.740 0.000 0.000 0.292 234 N C -1.551 173.678 175.510 -0.468 0.000 1.193 234 N CA -0.320 52.577 53.050 -0.254 0.000 0.878 234 N CB 0.548 38.967 38.487 -0.114 0.000 1.252 234 N HN 0.074 nan 8.380 nan 0.000 0.520 235 W N 0.260 121.459 121.300 -0.167 0.000 2.438 235 W HA 0.397 5.057 4.660 0.000 0.000 0.324 235 W C 0.238 176.564 176.519 -0.322 0.000 1.119 235 W CA -0.473 56.728 57.345 -0.240 0.000 1.221 235 W CB 0.436 29.809 29.460 -0.145 0.000 1.253 235 W HN 0.298 nan 8.180 nan 0.000 0.555 236 N N 1.644 120.125 118.700 -0.365 0.000 2.509 236 N HA 0.207 4.947 4.740 0.000 0.000 0.287 236 N C -0.528 174.851 175.510 -0.218 0.000 1.121 236 N CA -0.638 52.127 53.050 -0.476 0.000 0.977 236 N CB 0.497 38.311 38.487 -1.122 0.000 1.167 236 N HN 0.511 nan 8.380 nan 0.000 0.476 237 N N -0.071 118.593 118.700 -0.060 0.000 2.735 237 N HA -0.264 4.476 4.740 0.000 0.000 0.248 237 N C 0.367 175.912 175.510 0.059 0.000 1.083 237 N CA 0.376 53.457 53.050 0.052 0.000 0.703 237 N CB -0.730 37.853 38.487 0.159 0.000 1.005 237 N HN 0.667 nan 8.380 nan 0.000 0.550 238 A N 0.855 123.701 122.820 0.044 0.000 2.070 238 A HA -0.217 4.103 4.320 0.000 0.000 0.220 238 A C 2.128 179.719 177.584 0.013 0.000 1.159 238 A CA 1.588 53.640 52.037 0.026 0.000 0.656 238 A CB -0.238 18.784 19.000 0.037 0.000 0.800 238 A HN 0.626 nan 8.150 nan 0.000 0.453 239 E N 0.863 121.087 120.200 0.041 0.000 2.333 239 E HA -0.225 4.125 4.350 0.000 0.000 0.198 239 E C 1.599 178.217 176.600 0.030 0.000 1.007 239 E CA 1.021 57.453 56.400 0.053 0.000 0.845 239 E CB -0.543 29.211 29.700 0.090 0.000 0.766 239 E HN 0.676 nan 8.360 nan 0.000 0.507 240 R N 0.175 120.691 120.500 0.025 0.000 2.241 240 R HA 0.071 4.411 4.340 0.000 0.000 0.224 240 R C 1.742 178.033 176.300 -0.015 0.000 1.101 240 R CA 0.935 57.042 56.100 0.011 0.000 0.995 240 R CB -0.093 30.219 30.300 0.021 0.000 0.870 240 R HN 0.230 nan 8.270 nan 0.000 0.463 241 L N 0.182 121.387 121.223 -0.031 0.000 2.959 241 L HA 0.259 4.599 4.340 0.000 0.000 0.259 241 L C -0.663 176.173 176.870 -0.056 0.000 1.185 241 L CA -0.272 54.541 54.840 -0.045 0.000 0.998 241 L CB 1.220 43.243 42.059 -0.061 0.000 1.337 241 L HN -0.143 nan 8.230 nan 0.000 0.555 242 V N -0.572 119.302 119.914 -0.066 0.000 2.656 242 V HA 0.464 4.584 4.120 0.000 0.000 0.307 242 V C -0.840 175.170 176.094 -0.140 0.000 1.051 242 V CA -0.593 61.620 62.300 -0.144 0.000 0.893 242 V CB 2.793 34.492 31.823 -0.206 0.000 0.999 242 V HN -0.007 nan 8.190 nan 0.000 0.426 243 E N 1.895 121.979 120.200 -0.192 0.000 2.288 243 E HA 0.709 5.059 4.350 0.000 0.000 0.268 243 E C -1.829 174.618 176.600 -0.255 0.000 0.885 243 E CA -0.417 55.944 56.400 -0.064 0.000 0.767 243 E CB 1.945 31.705 29.700 0.100 0.000 1.220 243 E HN 0.410 nan 8.360 nan 0.000 0.427 244 F N 1.013 120.981 119.950 0.029 0.000 2.469 244 F HA 0.624 5.151 4.527 0.000 0.000 0.332 244 F C 1.003 176.800 175.800 -0.005 0.000 1.103 244 F CA -0.483 57.477 58.000 -0.066 0.000 0.979 244 F CB 2.111 41.072 39.000 -0.066 0.000 1.137 244 F HN 0.504 nan 8.300 nan 0.000 0.463 245 G N 0.876 109.719 108.800 0.071 0.000 2.562 245 G HA2 0.509 4.469 3.960 0.000 0.000 0.275 245 G HA3 0.509 4.469 3.960 0.000 0.000 0.275 245 G C -0.699 174.224 174.900 0.039 0.000 1.196 245 G CA -0.643 44.543 45.100 0.144 0.000 0.908 245 G HN 0.892 nan 8.290 nan 0.000 0.524 246 A N 1.519 124.343 122.820 0.007 0.000 2.477 246 A HA 0.523 4.843 4.320 0.000 0.000 0.246 246 A C -1.508 175.978 177.584 -0.163 0.000 1.078 246 A CA -0.766 51.245 52.037 -0.043 0.000 0.770 246 A CB -0.027 18.959 19.000 -0.022 0.000 1.011 246 A HN 0.559 nan 8.150 nan 0.000 0.494 247 P HA 0.367 nan 4.420 nan 0.000 0.277 247 P C -1.346 175.892 177.300 -0.102 0.000 1.240 247 P CA 0.103 63.115 63.100 -0.146 0.000 0.798 247 P CB 0.847 32.515 31.700 -0.053 0.000 0.979 248 H N 0.682 119.767 119.070 0.025 0.000 3.172 248 H HA 0.649 5.205 4.556 0.000 0.000 0.322 248 H C 0.563 175.903 175.328 0.020 0.000 1.003 248 H CA -0.843 55.220 56.048 0.025 0.000 1.466 248 H CB 0.585 30.365 29.762 0.031 0.000 1.673 248 H HN 0.727 nan 8.280 nan 0.000 0.512 249 A N 2.379 125.292 122.820 0.155 0.000 5.090 249 A HA -0.319 4.001 4.320 0.000 0.000 0.306 249 A C 1.227 178.861 177.584 0.082 0.000 1.990 249 A CA 2.814 54.904 52.037 0.089 0.000 0.714 249 A CB -1.966 17.069 19.000 0.058 0.000 1.281 249 A HN 1.651 nan 8.150 nan 0.000 0.362 250 V N -2.455 117.508 119.914 0.081 0.000 3.177 250 V HA 0.643 4.763 4.120 0.000 0.000 0.342 250 V C 0.175 176.314 176.094 0.076 0.000 1.379 250 V CA 0.949 63.285 62.300 0.061 0.000 1.191 250 V CB -0.465 31.384 31.823 0.043 0.000 1.167 250 V HN 0.633 nan 8.190 nan 0.000 0.471 251 K N 1.200 121.683 120.400 0.139 0.000 2.435 251 K HA 0.801 5.121 4.320 0.000 0.000 0.251 251 K C -1.266 175.401 176.600 0.111 0.000 0.954 251 K CA -0.748 55.630 56.287 0.152 0.000 0.820 251 K CB 2.941 35.576 32.500 0.224 0.000 1.292 251 K HN 0.284 nan 8.250 nan 0.000 0.436 252 M N 2.166 121.792 119.600 0.043 0.000 2.255 252 M HA 0.237 4.717 4.480 0.000 0.000 0.275 252 M C -1.842 174.441 176.300 -0.027 0.000 1.050 252 M CA -0.603 54.680 55.300 -0.028 0.000 0.978 252 M CB 1.639 34.234 32.600 -0.009 0.000 1.761 252 M HN 0.500 nan 8.290 nan 0.000 0.479 253 D N 3.131 123.451 120.400 -0.134 0.000 2.341 253 D HA 0.376 5.016 4.640 0.000 0.000 0.245 253 D C -0.708 175.269 176.300 -0.538 0.000 1.106 253 D CA 0.071 53.878 54.000 -0.321 0.000 0.905 253 D CB 1.800 42.335 40.800 -0.442 0.000 1.202 253 D HN 0.346 nan 8.370 nan 0.000 0.426 254 V N 2.738 122.294 119.914 -0.597 0.000 2.448 254 V HA 0.246 4.366 4.120 0.000 0.000 0.295 254 V C -0.860 174.832 176.094 -0.671 0.000 1.025 254 V CA -0.755 61.135 62.300 -0.682 0.000 0.859 254 V CB 0.764 32.321 31.823 -0.443 0.000 0.988 254 V HN 0.338 nan 8.190 nan 0.000 0.431 255 Y N 2.671 122.815 120.300 -0.261 0.000 2.377 255 Y HA 0.494 5.044 4.550 0.000 0.000 0.339 255 Y C 0.388 176.187 175.900 -0.168 0.000 1.011 255 Y CA -1.338 56.664 58.100 -0.163 0.000 1.093 255 Y CB 1.337 39.727 38.460 -0.117 0.000 1.201 255 Y HN 0.566 nan 8.280 nan 0.000 0.455 256 N N 2.813 121.550 118.700 0.063 0.000 2.419 256 N HA 0.220 4.960 4.740 0.000 0.000 0.277 256 N C 0.134 175.659 175.510 0.025 0.000 1.006 256 N CA -0.219 52.838 53.050 0.011 0.000 0.923 256 N CB 1.121 39.621 38.487 0.021 0.000 1.140 256 N HN 0.813 nan 8.380 nan 0.000 0.488 257 L N 2.463 123.687 121.223 0.002 0.000 2.622 257 L HA 0.158 4.498 4.340 0.000 0.000 0.233 257 L C 1.323 178.176 176.870 -0.028 0.000 1.156 257 L CA 0.274 55.105 54.840 -0.016 0.000 0.866 257 L CB -1.215 40.827 42.059 -0.028 0.000 0.980 257 L HN 0.822 nan 8.230 nan 0.000 0.448 258 G N 0.527 109.328 108.800 0.002 0.000 2.828 258 G HA2 -0.272 3.688 3.960 0.000 0.000 0.463 258 G HA3 -0.272 3.688 3.960 0.000 0.000 0.463 258 G C -0.513 174.245 174.900 -0.237 0.000 1.394 258 G CA -0.482 44.566 45.100 -0.086 0.000 0.862 258 G HN 0.240 nan 8.290 nan 0.000 0.540 259 D N 0.385 120.427 120.400 -0.596 0.000 2.382 259 D HA 0.283 4.923 4.640 0.000 0.000 0.259 259 D C 1.599 177.760 176.300 -0.231 0.000 1.224 259 D CA -0.077 53.579 54.000 -0.574 0.000 0.894 259 D CB 0.724 41.144 40.800 -0.634 0.000 1.127 259 D HN 0.329 nan 8.370 nan 0.000 0.487 260 Q N 2.477 122.192 119.800 -0.141 0.000 2.403 260 Q HA -0.001 4.339 4.340 0.000 0.000 0.203 260 Q C 1.533 177.488 176.000 -0.075 0.000 0.932 260 Q CA 0.208 55.953 55.803 -0.097 0.000 0.945 260 Q CB 0.078 28.764 28.738 -0.087 0.000 1.045 260 Q HN 0.531 nan 8.270 nan 0.000 0.511 261 T N 0.394 114.908 114.554 -0.067 0.000 2.665 261 T HA -0.170 4.180 4.350 0.000 0.000 0.268 261 T C 1.814 176.490 174.700 -0.039 0.000 1.035 261 T CA 1.692 63.770 62.100 -0.038 0.000 1.151 261 T CB -0.374 68.487 68.868 -0.011 0.000 0.862 261 T HN 0.559 nan 8.240 nan 0.000 0.438 262 G N 0.838 109.612 108.800 -0.043 0.000 2.422 262 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 262 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 262 G C 1.702 176.582 174.900 -0.033 0.000 1.146 262 G CA 0.894 45.975 45.100 -0.031 0.000 0.769 262 G HN 0.451 nan 8.290 nan 0.000 0.547 263 V N 0.519 120.407 119.914 -0.043 0.000 2.307 263 V HA -0.111 4.009 4.120 0.000 0.000 0.245 263 V C 2.667 178.744 176.094 -0.028 0.000 1.045 263 V CA 1.559 63.837 62.300 -0.037 0.000 1.024 263 V CB -0.456 31.337 31.823 -0.051 0.000 0.651 263 V HN 0.335 nan 8.190 nan 0.000 0.449 264 L N -0.339 120.859 121.223 -0.042 0.000 2.017 264 L HA -0.124 4.215 4.340 0.000 0.000 0.208 264 L C 2.205 179.036 176.870 -0.066 0.000 1.073 264 L CA 1.821 56.642 54.840 -0.030 0.000 0.745 264 L CB -0.543 41.482 42.059 -0.057 0.000 0.894 264 L HN 0.201 nan 8.230 nan 0.000 0.432 265 L N -0.830 120.337 121.223 -0.094 0.000 2.127 265 L HA -0.258 4.082 4.340 0.000 0.000 0.211 265 L C 2.530 179.366 176.870 -0.058 0.000 1.089 265 L CA 1.340 56.115 54.840 -0.109 0.000 0.757 265 L CB -0.590 41.448 42.059 -0.035 0.000 0.899 265 L HN 0.297 nan 8.230 nan 0.000 0.434 266 K N -0.078 120.305 120.400 -0.027 0.000 2.103 266 K HA -0.081 4.239 4.320 0.000 0.000 0.204 266 K C 2.241 178.835 176.600 -0.010 0.000 1.052 266 K CA 1.218 57.499 56.287 -0.009 0.000 0.945 266 K CB -0.179 32.319 32.500 -0.002 0.000 0.722 266 K HN 0.262 nan 8.250 nan 0.000 0.443 267 A N 1.315 124.140 122.820 0.008 0.000 1.969 267 A HA -0.075 4.245 4.320 0.000 0.000 0.218 267 A C 1.939 179.469 177.584 -0.090 0.000 1.169 267 A CA 1.093 53.154 52.037 0.040 0.000 0.635 267 A CB -0.441 18.702 19.000 0.237 0.000 0.810 267 A HN 0.163 nan 8.150 nan 0.000 0.445 268 L N -0.396 120.737 121.223 -0.151 0.000 2.599 268 L HA 0.138 4.478 4.340 0.000 0.000 0.230 268 L C 1.337 178.154 176.870 -0.090 0.000 1.141 268 L CA -0.097 54.578 54.840 -0.274 0.000 0.877 268 L CB -0.476 41.206 42.059 -0.628 0.000 1.009 268 L HN 0.371 nan 8.230 nan 0.000 0.447 269 A N 0.033 122.834 122.820 -0.031 0.000 2.477 269 A HA 0.432 4.752 4.320 0.000 0.000 0.246 269 A C 1.417 179.011 177.584 0.016 0.000 1.078 269 A CA 0.608 52.665 52.037 0.033 0.000 0.770 269 A CB 0.045 19.060 19.000 0.025 0.000 1.011 269 A HN 0.508 nan 8.150 nan 0.000 0.494 270 G N 0.898 109.727 108.800 0.048 0.000 2.205 270 G HA2 -0.192 3.768 3.960 0.000 0.000 0.261 270 G HA3 -0.192 3.768 3.960 0.000 0.000 0.261 270 G C 0.311 175.225 174.900 0.023 0.000 0.980 270 G CA 0.233 45.348 45.100 0.026 0.000 0.632 270 G HN 1.337 nan 8.290 nan 0.000 0.533 271 V N 3.533 123.470 119.914 0.039 0.000 2.607 271 V HA 0.493 4.613 4.120 0.000 0.000 0.289 271 V C -1.087 175.098 176.094 0.152 0.000 1.053 271 V CA -1.172 61.156 62.300 0.046 0.000 0.996 271 V CB 1.449 33.260 31.823 -0.020 0.000 0.995 271 V HN 0.269 nan 8.190 nan 0.000 0.476 272 P HA 0.178 nan 4.420 nan 0.000 0.271 272 P C -0.421 176.948 177.300 0.115 0.000 1.216 272 P CA 0.059 63.222 63.100 0.104 0.000 0.776 272 P CB 1.005 32.752 31.700 0.080 0.000 0.881 273 V N 0.085 120.006 119.914 0.011 0.000 3.083 273 V HA 0.789 4.909 4.120 0.000 0.000 0.306 273 V C 0.100 176.157 176.094 -0.061 0.000 1.077 273 V CA -0.497 61.712 62.300 -0.151 0.000 1.073 273 V CB 0.506 32.171 31.823 -0.263 0.000 1.081 273 V HN 0.843 nan 8.190 nan 0.000 0.474 274 A N 1.223 123.988 122.820 -0.092 0.000 2.486 274 A HA 0.893 5.213 4.320 0.000 0.000 0.277 274 A C -0.940 176.656 177.584 0.020 0.000 1.282 274 A CA -0.492 51.562 52.037 0.029 0.000 0.784 274 A CB 1.554 20.617 19.000 0.105 0.000 1.350 274 A HN 1.505 nan 8.150 nan 0.000 0.454 275 H N -1.310 117.727 119.070 -0.055 0.000 3.038 275 H HA 0.683 5.239 4.556 0.000 0.000 0.362 275 H C -1.820 173.437 175.328 -0.118 0.000 1.167 275 H CA -0.484 55.487 56.048 -0.128 0.000 1.197 275 H CB 1.056 30.717 29.762 -0.167 0.000 1.840 275 H HN 0.520 nan 8.280 nan 0.000 0.540 276 I N 3.399 123.466 120.570 -0.837 0.000 2.433 276 I HA 0.265 4.435 4.170 0.000 0.000 0.292 276 I C -0.625 174.985 176.117 -0.844 0.000 1.001 276 I CA -0.707 60.112 61.300 -0.802 0.000 1.119 276 I CB 1.897 39.417 38.000 -0.800 0.000 1.289 276 I HN 0.527 nan 8.210 nan 0.000 0.438 277 E N 4.860 124.763 120.200 -0.494 0.000 2.437 277 E HA 0.522 4.872 4.350 0.000 0.000 0.238 277 E C 0.307 176.797 176.600 -0.183 0.000 0.969 277 E CA 0.272 56.498 56.400 -0.289 0.000 0.759 277 E CB 0.742 30.366 29.700 -0.126 0.000 1.283 277 E HN 0.787 nan 8.360 nan 0.000 0.416 278 G N 2.918 111.614 108.800 -0.173 0.000 2.595 278 G HA2 -0.419 3.541 3.960 0.000 0.000 0.297 278 G HA3 -0.419 3.541 3.960 0.000 0.000 0.297 278 G C 1.047 175.900 174.900 -0.078 0.000 1.181 278 G CA 0.797 45.839 45.100 -0.096 0.000 0.963 278 G HN 0.878 nan 8.290 nan 0.000 0.541 279 T N -0.834 113.711 114.554 -0.015 0.000 3.086 279 T HA 0.438 4.788 4.350 0.000 0.000 0.250 279 T C 0.790 175.578 174.700 0.147 0.000 1.074 279 T CA 1.119 63.273 62.100 0.090 0.000 0.988 279 T CB 0.192 69.110 68.868 0.083 0.000 0.988 279 T HN 0.586 nan 8.240 nan 0.000 0.530 280 K N 1.645 122.043 120.400 -0.003 0.000 2.248 280 K HA 0.350 4.670 4.320 0.000 0.000 0.281 280 K C -1.472 175.093 176.600 -0.059 0.000 1.054 280 K CA -0.608 55.665 56.287 -0.023 0.000 0.903 280 K CB 0.634 32.937 32.500 -0.328 0.000 1.077 280 K HN 0.212 nan 8.250 nan 0.000 0.474 281 Y N 3.016 123.290 120.300 -0.043 0.000 2.434 281 Y HA 0.154 4.704 4.550 0.000 0.000 0.341 281 Y C 0.445 176.424 175.900 0.132 0.000 0.965 281 Y CA -0.562 57.536 58.100 -0.003 0.000 1.205 281 Y CB 0.510 38.895 38.460 -0.125 0.000 1.121 281 Y HN 0.449 nan 8.280 nan 0.000 0.507 282 H N 3.928 123.105 119.070 0.178 0.000 2.481 282 H HA 0.376 4.932 4.556 0.000 0.000 0.339 282 H C -0.397 175.042 175.328 0.184 0.000 1.131 282 H CA -0.667 55.502 56.048 0.203 0.000 1.301 282 H CB 1.887 31.729 29.762 0.134 0.000 1.476 282 H HN 0.506 nan 8.280 nan 0.000 0.529 283 L N 2.370 123.732 121.223 0.231 0.000 2.357 283 L HA 0.153 4.493 4.340 0.000 0.000 0.273 283 L C 1.099 178.039 176.870 0.117 0.000 1.080 283 L CA -0.520 54.401 54.840 0.135 0.000 0.803 283 L CB 0.891 42.944 42.059 -0.011 0.000 1.174 283 L HN 0.451 nan 8.230 nan 0.000 0.443 284 K N 0.577 121.027 120.400 0.083 0.000 2.358 284 K HA 0.241 4.561 4.320 0.000 0.000 0.200 284 K C -0.196 176.429 176.600 0.041 0.000 1.030 284 K CA 0.142 56.458 56.287 0.049 0.000 1.097 284 K CB 0.919 33.429 32.500 0.017 0.000 0.862 284 K HN 0.439 nan 8.250 nan 0.000 0.534 285 S N -0.494 115.234 115.700 0.046 0.000 2.536 285 S HA 0.752 5.222 4.470 0.000 0.000 0.271 285 S C -0.823 173.806 174.600 0.047 0.000 1.134 285 S CA -0.156 58.076 58.200 0.054 0.000 0.897 285 S CB 1.670 64.907 63.200 0.061 0.000 1.094 285 S HN 0.391 nan 8.310 nan 0.000 0.473 286 G N 2.878 111.724 108.800 0.077 0.000 2.321 286 G HA2 0.461 4.421 3.960 0.000 0.000 0.298 286 G HA3 0.461 4.421 3.960 0.000 0.000 0.298 286 G C -1.795 173.185 174.900 0.134 0.000 1.385 286 G CA -0.478 44.657 45.100 0.058 0.000 0.856 286 G HN 1.232 nan 8.290 nan 0.000 0.584 287 H N -2.545 116.596 119.070 0.118 0.000 2.990 287 H HA 0.848 5.404 4.556 0.000 0.000 0.336 287 H C -2.035 173.382 175.328 0.149 0.000 1.306 287 H CA -0.866 55.252 56.048 0.117 0.000 1.118 287 H CB 1.601 31.400 29.762 0.061 0.000 1.856 287 H HN 1.411 nan 8.280 nan 0.000 0.538 288 V N 1.047 121.041 119.914 0.134 0.000 3.077 288 V HA 0.422 4.542 4.120 0.000 0.000 0.299 288 V C -0.798 175.287 176.094 -0.015 0.000 1.276 288 V CA 0.027 62.304 62.300 -0.038 0.000 0.993 288 V CB 2.286 33.995 31.823 -0.190 0.000 1.076 288 V HN 1.269 nan 8.190 nan 0.000 0.434 289 T N 2.615 117.126 114.554 -0.072 0.000 2.795 289 T HA 0.757 5.107 4.350 0.000 0.000 0.282 289 T C -0.377 174.230 174.700 -0.154 0.000 0.980 289 T CA -0.466 61.591 62.100 -0.072 0.000 1.012 289 T CB 0.925 69.767 68.868 -0.044 0.000 0.936 289 T HN 0.813 nan 8.240 nan 0.000 0.457 290 c N 2.470 120.986 118.600 -0.140 0.000 2.779 290 c HA 0.656 5.226 4.570 0.000 0.000 0.314 290 c C -0.084 173.936 174.090 -0.116 0.000 1.231 290 c CA -0.893 55.324 56.329 -0.186 0.000 1.652 290 c CB 1.584 43.966 42.510 -0.212 0.000 2.198 290 c HN 0.960 nan 8.230 nan 0.000 0.483 291 E N 0.873 121.006 120.200 -0.111 0.000 2.158 291 E HA 0.521 4.871 4.350 0.000 0.000 0.271 291 E C -1.340 175.229 176.600 -0.053 0.000 0.911 291 E CA -0.307 56.053 56.400 -0.067 0.000 0.767 291 E CB 1.853 31.518 29.700 -0.058 0.000 1.120 291 E HN 0.417 nan 8.360 nan 0.000 0.405 292 V N 2.236 122.128 119.914 -0.036 0.000 2.370 292 V HA 0.453 4.573 4.120 0.000 0.000 0.283 292 V C 0.481 176.567 176.094 -0.014 0.000 1.023 292 V CA -0.783 61.504 62.300 -0.022 0.000 0.857 292 V CB 1.612 33.422 31.823 -0.021 0.000 0.985 292 V HN 0.768 nan 8.190 nan 0.000 0.443 293 G N 3.765 112.561 108.800 -0.006 0.000 2.319 293 G HA2 0.548 4.508 3.960 0.000 0.000 0.308 293 G HA3 0.548 4.508 3.960 0.000 0.000 0.308 293 G C 0.257 175.157 174.900 -0.000 0.000 1.117 293 G CA -0.385 44.713 45.100 -0.003 0.000 0.903 293 G HN 0.732 nan 8.290 nan 0.000 0.436 294 L N 2.163 123.385 121.223 -0.002 0.000 2.590 294 L HA 0.110 4.450 4.340 0.000 0.000 0.227 294 L C 2.512 179.386 176.870 0.005 0.000 1.099 294 L CA -0.011 54.829 54.840 0.000 0.000 0.872 294 L CB 0.123 42.178 42.059 -0.006 0.000 1.088 294 L HN 0.622 nan 8.230 nan 0.000 0.479 295 E N 0.938 121.140 120.200 0.004 0.000 2.187 295 E HA -0.252 4.098 4.350 0.000 0.000 0.199 295 E C 1.051 177.657 176.600 0.010 0.000 1.004 295 E CA 1.357 57.760 56.400 0.005 0.000 0.813 295 E CB -0.341 29.361 29.700 0.003 0.000 0.736 295 E HN 0.307 nan 8.360 nan 0.000 0.468 296 K N 0.539 120.947 120.400 0.014 0.000 2.404 296 K HA 0.268 4.588 4.320 0.000 0.000 0.194 296 K C 0.707 177.326 176.600 0.031 0.000 1.023 296 K CA -0.097 56.201 56.287 0.019 0.000 1.094 296 K CB 0.201 32.712 32.500 0.018 0.000 0.841 296 K HN 0.223 nan 8.250 nan 0.000 0.523 297 L N 2.529 123.774 121.223 0.036 0.000 2.349 297 L HA 0.176 4.516 4.340 0.000 0.000 0.275 297 L C 0.401 177.307 176.870 0.060 0.000 1.115 297 L CA -0.229 54.648 54.840 0.061 0.000 0.820 297 L CB 0.638 42.730 42.059 0.055 0.000 1.135 297 L HN 0.022 nan 8.230 nan 0.000 0.445 298 K N 3.229 123.680 120.400 0.085 0.000 2.371 298 K HA 0.617 4.937 4.320 0.000 0.000 0.251 298 K C -0.984 175.673 176.600 0.095 0.000 0.934 298 K CA -0.875 55.445 56.287 0.055 0.000 0.798 298 K CB 2.329 34.837 32.500 0.013 0.000 1.204 298 K HN 0.394 nan 8.250 nan 0.000 0.427 299 M N 1.667 121.303 119.600 0.059 0.000 2.202 299 M HA 0.186 4.666 4.480 0.000 0.000 0.316 299 M C 0.028 176.313 176.300 -0.025 0.000 1.138 299 M CA -0.042 55.304 55.300 0.077 0.000 1.151 299 M CB 0.770 33.389 32.600 0.032 0.000 1.422 299 M HN 0.586 nan 8.290 nan 0.000 0.471 300 K N -0.090 120.291 120.400 -0.031 0.000 2.221 300 K HA 0.456 4.776 4.320 0.000 0.000 0.258 300 K C 0.337 176.786 176.600 -0.252 0.000 0.944 300 K CA 0.190 56.372 56.287 -0.174 0.000 0.823 300 K CB 1.351 33.704 32.500 -0.246 0.000 1.113 300 K HN 0.848 nan 8.250 nan 0.000 0.431 301 G N 3.047 111.538 108.800 -0.514 0.000 2.147 301 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 301 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 301 G C 0.512 174.944 174.900 -0.781 0.000 1.005 301 G CA 0.335 44.715 45.100 -1.199 0.000 0.713 301 G HN 0.633 nan 8.290 nan 0.000 0.515 302 L N 0.449 121.436 121.223 -0.394 0.000 2.275 302 L HA 0.019 4.359 4.340 0.000 0.000 0.215 302 L C 2.777 179.559 176.870 -0.146 0.000 1.119 302 L CA 1.992 56.709 54.840 -0.205 0.000 0.790 302 L CB -0.217 41.770 42.059 -0.121 0.000 0.919 302 L HN 0.567 nan 8.230 nan 0.000 0.443 303 T N -4.667 109.789 114.554 -0.164 0.000 3.145 303 T HA 0.105 4.455 4.350 0.000 0.000 0.255 303 T C 0.383 175.156 174.700 0.121 0.000 1.039 303 T CA -0.452 61.636 62.100 -0.019 0.000 0.928 303 T CB -0.161 68.709 68.868 0.003 0.000 1.029 303 T HN -0.114 nan 8.240 nan 0.000 0.554 304 Y N 3.344 123.641 120.300 -0.004 0.000 2.299 304 Y HA 0.445 4.995 4.550 0.000 0.000 0.335 304 Y C 1.559 177.458 175.900 -0.003 0.000 1.287 304 Y CA -1.694 56.403 58.100 -0.005 0.000 1.424 304 Y CB 0.173 38.627 38.460 -0.010 0.000 1.326 304 Y HN 0.223 nan 8.280 nan 0.000 0.567 305 T N -0.491 114.162 114.554 0.164 0.000 2.816 305 T HA 0.377 4.727 4.350 0.000 0.000 0.282 305 T C 0.352 175.102 174.700 0.084 0.000 0.993 305 T CA -1.133 61.022 62.100 0.092 0.000 0.994 305 T CB 0.550 69.453 68.868 0.058 0.000 1.025 305 T HN 0.273 nan 8.240 nan 0.000 0.529 306 M N 0.858 120.496 119.600 0.062 0.000 2.245 306 M HA 0.181 4.661 4.480 0.000 0.000 0.344 306 M C 0.354 176.685 176.300 0.052 0.000 1.170 306 M CA -0.715 54.618 55.300 0.055 0.000 1.135 306 M CB -0.396 32.235 32.600 0.052 0.000 1.574 306 M HN 0.794 nan 8.290 nan 0.000 0.452 307 c N 2.027 120.641 118.600 0.024 0.000 2.689 307 c HA 0.027 4.597 4.570 0.000 0.000 0.409 307 c C 1.064 175.270 174.090 0.194 0.000 1.293 307 c CA -0.761 55.541 56.329 -0.045 0.000 2.136 307 c CB -0.143 42.139 42.510 -0.380 0.000 2.719 307 c HN 0.707 nan 8.230 nan 0.000 0.644 308 D N 1.329 121.931 120.400 0.336 0.000 2.451 308 D HA -0.027 4.613 4.640 0.000 0.000 0.254 308 D C 0.920 177.420 176.300 0.333 0.000 1.204 308 D CA 0.429 54.591 54.000 0.270 0.000 0.896 308 D CB 0.478 41.391 40.800 0.188 0.000 1.136 308 D HN 0.503 nan 8.370 nan 0.000 0.499 309 K N 1.933 122.487 120.400 0.258 0.000 2.442 309 K HA -0.078 4.242 4.320 0.000 0.000 0.198 309 K C 1.430 178.183 176.600 0.256 0.000 1.044 309 K CA 0.822 57.280 56.287 0.284 0.000 0.948 309 K CB 0.253 32.846 32.500 0.155 0.000 0.762 309 K HN 0.352 nan 8.250 nan 0.000 0.472 310 T N 0.570 115.222 114.554 0.163 0.000 3.065 310 T HA 0.067 4.417 4.350 0.000 0.000 0.252 310 T C 0.859 175.570 174.700 0.018 0.000 1.099 310 T CA 0.476 62.626 62.100 0.084 0.000 1.063 310 T CB 0.282 69.169 68.868 0.031 0.000 0.948 310 T HN 0.078 nan 8.240 nan 0.000 0.506 311 K N 1.016 121.385 120.400 -0.052 0.000 2.498 311 K HA 0.259 4.579 4.320 0.000 0.000 0.207 311 K C -0.677 175.725 176.600 -0.329 0.000 1.033 311 K CA -0.147 55.957 56.287 -0.305 0.000 1.138 311 K CB 0.209 32.278 32.500 -0.718 0.000 0.860 311 K HN 0.287 nan 8.250 nan 0.000 0.490 312 F N 1.557 121.530 119.950 0.039 0.000 2.422 312 F HA 0.251 4.778 4.527 0.000 0.000 0.333 312 F C 1.080 176.799 175.800 -0.136 0.000 1.095 312 F CA -0.387 57.609 58.000 -0.007 0.000 1.038 312 F CB 1.553 40.512 39.000 -0.067 0.000 1.156 312 F HN -0.104 nan 8.300 nan 0.000 0.483 313 T N -2.029 112.551 114.554 0.042 0.000 2.896 313 T HA 0.453 4.803 4.350 0.000 0.000 0.297 313 T C -1.362 173.293 174.700 -0.076 0.000 1.108 313 T CA -1.057 61.015 62.100 -0.046 0.000 1.004 313 T CB 1.001 69.890 68.868 0.036 0.000 1.159 313 T HN 0.436 nan 8.240 nan 0.000 0.499 314 W N 1.497 122.881 121.300 0.139 0.000 2.335 314 W HA 0.542 5.202 4.660 0.000 0.000 0.306 314 W C 1.489 178.062 176.519 0.090 0.000 1.216 314 W CA -0.716 56.695 57.345 0.109 0.000 1.237 314 W CB 1.413 30.933 29.460 0.100 0.000 1.243 314 W HN 0.870 nan 8.180 nan 0.000 0.493 315 K N 1.982 122.573 120.400 0.319 0.000 2.166 315 K HA 0.157 4.477 4.320 0.000 0.000 0.201 315 K C 0.276 176.986 176.600 0.185 0.000 1.052 315 K CA 1.000 57.413 56.287 0.210 0.000 0.969 315 K CB 0.295 32.900 32.500 0.174 0.000 0.761 315 K HN 0.300 nan 8.250 nan 0.000 0.459 316 R N 0.637 121.260 120.500 0.205 0.000 2.500 316 R HA 0.395 4.735 4.340 0.000 0.000 0.299 316 R C -1.257 175.065 176.300 0.036 0.000 1.038 316 R CA -0.559 55.596 56.100 0.093 0.000 0.903 316 R CB 1.907 32.234 30.300 0.044 0.000 1.177 316 R HN 0.174 nan 8.270 nan 0.000 0.455 317 A N 4.529 127.281 122.820 -0.113 0.000 2.466 317 A HA 0.278 4.598 4.320 0.000 0.000 0.238 317 A C -2.030 175.203 177.584 -0.584 0.000 1.074 317 A CA -0.915 50.804 52.037 -0.530 0.000 0.774 317 A CB -0.274 18.445 19.000 -0.468 0.000 1.015 317 A HN 0.364 nan 8.150 nan 0.000 0.498 318 P HA 0.126 nan 4.420 nan 0.000 0.261 318 P C -0.173 176.799 177.300 -0.547 0.000 1.173 318 P CA 0.827 63.458 63.100 -0.781 0.000 0.760 318 P CB 0.539 31.648 31.700 -0.984 0.000 0.783 319 T N 1.622 115.893 114.554 -0.471 0.000 2.900 319 T HA 0.170 4.520 4.350 0.000 0.000 0.303 319 T C -1.260 173.341 174.700 -0.164 0.000 1.142 319 T CA -0.783 61.208 62.100 -0.181 0.000 1.007 319 T CB 0.889 69.710 68.868 -0.078 0.000 1.156 319 T HN 0.208 nan 8.240 nan 0.000 0.490 320 D N 1.822 122.297 120.400 0.125 0.000 2.417 320 D HA 0.090 4.730 4.640 0.000 0.000 0.250 320 D C 1.329 177.660 176.300 0.052 0.000 1.166 320 D CA 0.298 54.389 54.000 0.152 0.000 0.881 320 D CB 1.307 42.254 40.800 0.245 0.000 1.164 320 D HN 0.625 nan 8.370 nan 0.000 0.467 321 S N 2.425 118.151 115.700 0.044 0.000 2.496 321 S HA 0.101 4.571 4.470 0.000 0.000 0.224 321 S C 1.551 176.137 174.600 -0.023 0.000 0.996 321 S CA 0.713 58.952 58.200 0.064 0.000 0.927 321 S CB 0.364 63.667 63.200 0.172 0.000 0.774 321 S HN 0.779 nan 8.310 nan 0.000 0.524 322 G N 0.558 109.330 108.800 -0.046 0.000 2.175 322 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 322 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 322 G C 0.222 174.952 174.900 -0.283 0.000 0.982 322 G CA 0.347 45.343 45.100 -0.174 0.000 0.641 322 G HN 0.702 nan 8.290 nan 0.000 0.527 323 H N 0.233 119.375 119.070 0.120 0.000 2.567 323 H HA 0.352 4.908 4.556 0.000 0.000 0.267 323 H C 0.554 175.951 175.328 0.116 0.000 1.148 323 H CA -0.176 55.978 56.048 0.177 0.000 1.031 323 H CB 0.592 30.544 29.762 0.316 0.000 1.691 323 H HN 0.220 nan 8.280 nan 0.000 0.588 324 D N 1.020 121.499 120.400 0.132 0.000 2.907 324 D HA -0.144 4.496 4.640 0.000 0.000 0.226 324 D C 0.160 176.477 176.300 0.029 0.000 1.141 324 D CA 1.626 55.664 54.000 0.062 0.000 0.779 324 D CB -1.365 39.448 40.800 0.022 0.000 1.095 324 D HN 0.599 nan 8.370 nan 0.000 0.430 325 T N -4.005 110.588 114.554 0.066 0.000 2.907 325 T HA 0.730 5.080 4.350 0.000 0.000 0.290 325 T C -0.104 174.571 174.700 -0.041 0.000 1.066 325 T CA -0.832 61.273 62.100 0.009 0.000 1.012 325 T CB 2.884 71.794 68.868 0.071 0.000 1.184 325 T HN -0.121 nan 8.240 nan 0.000 0.522 326 V N 1.597 121.411 119.914 -0.168 0.000 2.495 326 V HA 0.708 4.828 4.120 0.000 0.000 0.298 326 V C 0.126 176.054 176.094 -0.277 0.000 1.031 326 V CA -0.840 61.237 62.300 -0.372 0.000 0.871 326 V CB 1.291 32.669 31.823 -0.743 0.000 0.988 326 V HN 1.041 nan 8.190 nan 0.000 0.432 327 V N 3.313 123.087 119.914 -0.233 0.000 2.815 327 V HA 0.917 5.037 4.120 0.000 0.000 0.314 327 V C -0.474 175.521 176.094 -0.165 0.000 1.064 327 V CA -0.658 61.568 62.300 -0.124 0.000 0.952 327 V CB 1.781 33.684 31.823 0.134 0.000 1.020 327 V HN 1.066 nan 8.190 nan 0.000 0.439 328 M N 0.805 120.353 119.600 -0.086 0.000 2.833 328 M HA 0.730 5.210 4.480 0.000 0.000 0.270 328 M C -1.622 174.773 176.300 0.159 0.000 1.209 328 M CA -0.547 54.750 55.300 -0.005 0.000 0.826 328 M CB 2.492 35.081 32.600 -0.019 0.000 1.657 328 M HN 0.840 nan 8.290 nan 0.000 0.492 329 E N 1.722 122.072 120.200 0.251 0.000 2.291 329 E HA 0.624 4.974 4.350 0.000 0.000 0.276 329 E C -1.768 175.008 176.600 0.293 0.000 0.896 329 E CA -0.821 55.746 56.400 0.278 0.000 0.774 329 E CB 3.011 32.874 29.700 0.272 0.000 1.227 329 E HN 0.754 nan 8.360 nan 0.000 0.413 330 V N 0.630 120.676 119.914 0.221 0.000 2.994 330 V HA 0.763 4.883 4.120 0.000 0.000 0.318 330 V C -0.290 175.940 176.094 0.226 0.000 1.085 330 V CA -0.406 62.000 62.300 0.176 0.000 0.998 330 V CB 1.790 33.644 31.823 0.051 0.000 1.063 330 V HN 0.620 nan 8.190 nan 0.000 0.447 331 T N 3.171 117.852 114.554 0.213 0.000 2.856 331 T HA 0.658 5.008 4.350 0.000 0.000 0.283 331 T C -1.209 173.602 174.700 0.185 0.000 1.008 331 T CA 0.025 62.232 62.100 0.179 0.000 0.997 331 T CB 1.345 70.278 68.868 0.108 0.000 0.992 331 T HN 0.739 nan 8.240 nan 0.000 0.454 332 F N 2.512 122.409 119.950 -0.089 0.000 2.507 332 F HA 0.484 5.011 4.527 0.000 0.000 0.325 332 F C 0.868 176.528 175.800 -0.233 0.000 1.116 332 F CA -0.944 56.847 58.000 -0.349 0.000 0.930 332 F CB 1.800 40.531 39.000 -0.448 0.000 1.146 332 F HN 0.528 nan 8.300 nan 0.000 0.447 333 S N 2.411 117.597 115.700 -0.856 0.000 2.554 333 S HA 0.418 4.888 4.470 0.000 0.000 0.226 333 S C 0.694 174.820 174.600 -0.789 0.000 0.980 333 S CA 0.013 57.843 58.200 -0.616 0.000 0.939 333 S CB -0.201 62.771 63.200 -0.380 0.000 0.832 333 S HN 0.780 nan 8.310 nan 0.000 0.486 334 G N 1.722 109.567 108.800 -1.591 0.000 2.543 334 G HA2 0.502 4.462 3.960 0.000 0.000 0.267 334 G HA3 0.502 4.462 3.960 0.000 0.000 0.267 334 G C -0.226 174.508 174.900 -0.277 0.000 1.406 334 G CA -0.278 44.261 45.100 -0.935 0.000 1.048 334 G HN 0.422 nan 8.290 nan 0.000 0.548 335 T N -0.815 113.752 114.554 0.021 0.000 2.817 335 T HA 0.538 4.888 4.350 0.000 0.000 0.293 335 T C -0.201 174.609 174.700 0.184 0.000 0.964 335 T CA -0.416 61.734 62.100 0.083 0.000 1.085 335 T CB 1.288 70.170 68.868 0.023 0.000 0.921 335 T HN 0.397 nan 8.240 nan 0.000 0.502 336 K N 3.020 123.472 120.400 0.087 0.000 2.123 336 K HA 0.609 4.929 4.320 0.000 0.000 0.248 336 K C -2.253 174.273 176.600 -0.122 0.000 0.969 336 K CA -2.030 54.257 56.287 0.000 0.000 0.882 336 K CB 0.924 33.441 32.500 0.028 0.000 1.080 336 K HN 0.509 nan 8.250 nan 0.000 0.441 337 P HA 0.369 nan 4.420 nan 0.000 0.283 337 P C -0.856 176.167 177.300 -0.462 0.000 1.271 337 P CA -0.581 62.258 63.100 -0.434 0.000 0.841 337 P CB 0.901 32.107 31.700 -0.824 0.000 1.122 338 c N -1.433 117.021 118.600 -0.243 0.000 3.312 338 c HA 0.612 5.182 4.570 0.000 0.000 0.332 338 c C -0.551 173.601 174.090 0.103 0.000 1.340 338 c CA -1.129 55.170 56.329 -0.050 0.000 1.265 338 c CB 1.061 43.483 42.510 -0.146 0.000 1.563 338 c HN 0.561 nan 8.230 nan 0.000 0.471 339 R N 0.878 121.454 120.500 0.127 0.000 2.308 339 R HA 0.647 4.987 4.340 0.000 0.000 0.305 339 R C -0.404 175.910 176.300 0.023 0.000 1.053 339 R CA -0.210 55.941 56.100 0.086 0.000 0.957 339 R CB 0.657 30.997 30.300 0.067 0.000 1.022 339 R HN 0.669 nan 8.270 nan 0.000 0.461 340 I N 5.636 126.206 120.570 -0.000 0.000 2.471 340 I HA 0.125 4.295 4.170 0.000 0.000 0.286 340 I C -1.638 174.409 176.117 -0.118 0.000 1.079 340 I CA -1.791 59.465 61.300 -0.074 0.000 1.398 340 I CB 0.969 38.882 38.000 -0.146 0.000 1.403 340 I HN 0.344 nan 8.210 nan 0.000 0.530 341 P HA 0.166 nan 4.420 nan 0.000 0.247 341 P C -0.666 176.548 177.300 -0.144 0.000 1.756 341 P CA -0.081 62.961 63.100 -0.097 0.000 1.117 341 P CB 0.243 31.922 31.700 -0.034 0.000 1.869 342 V N 4.697 124.540 119.914 -0.117 0.000 2.532 342 V HA 0.708 4.828 4.120 0.000 0.000 0.295 342 V C 0.669 176.750 176.094 -0.021 0.000 1.041 342 V CA -0.583 61.664 62.300 -0.088 0.000 0.926 342 V CB 1.505 33.273 31.823 -0.093 0.000 0.992 342 V HN 0.596 nan 8.190 nan 0.000 0.457 343 R N 2.461 122.983 120.500 0.037 0.000 2.752 343 R HA 0.892 5.232 4.340 0.000 0.000 0.277 343 R C -1.589 174.794 176.300 0.137 0.000 1.024 343 R CA -0.734 55.404 56.100 0.064 0.000 0.866 343 R CB 1.746 32.077 30.300 0.052 0.000 1.278 343 R HN 1.102 nan 8.270 nan 0.000 0.473 344 A N 0.601 123.501 122.820 0.133 0.000 2.574 344 A HA 0.684 5.004 4.320 0.000 0.000 0.297 344 A C -1.043 176.635 177.584 0.156 0.000 1.062 344 A CA -0.249 51.886 52.037 0.164 0.000 0.686 344 A CB 1.999 21.055 19.000 0.093 0.000 1.285 344 A HN 1.215 nan 8.150 nan 0.000 0.403 345 V N -1.156 118.873 119.914 0.192 0.000 2.962 345 V HA 0.968 5.088 4.120 0.000 0.000 0.313 345 V C 0.258 176.435 176.094 0.139 0.000 1.099 345 V CA -0.456 61.935 62.300 0.153 0.000 0.971 345 V CB 1.300 33.227 31.823 0.174 0.000 1.028 345 V HN 2.147 nan 8.190 nan 0.000 0.430 346 A N 2.011 124.901 122.820 0.116 0.000 2.388 346 A HA 0.432 4.752 4.320 0.000 0.000 0.257 346 A C 0.285 177.965 177.584 0.161 0.000 1.095 346 A CA -0.328 51.786 52.037 0.129 0.000 0.791 346 A CB -0.152 18.908 19.000 0.099 0.000 1.029 346 A HN 1.272 nan 8.150 nan 0.000 0.489 347 H N 1.018 120.135 119.070 0.078 0.000 3.157 347 H HA 0.172 4.728 4.556 0.000 0.000 0.299 347 H C 1.426 176.790 175.328 0.060 0.000 0.961 347 H CA 1.939 58.030 56.048 0.072 0.000 1.428 347 H CB 0.181 29.982 29.762 0.065 0.000 1.459 347 H HN 1.344 nan 8.280 nan 0.000 0.566 348 G N 3.776 112.658 108.800 0.136 0.000 2.232 348 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 348 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 348 G C -0.028 174.921 174.900 0.082 0.000 0.996 348 G CA 0.215 45.404 45.100 0.148 0.000 0.626 348 G HN 0.670 nan 8.290 nan 0.000 0.509 349 S N 2.251 117.997 115.700 0.077 0.000 2.130 349 S HA 0.501 4.971 4.470 0.000 0.000 0.165 349 S C -1.182 173.449 174.600 0.052 0.000 1.677 349 S CA -0.337 57.897 58.200 0.057 0.000 1.227 349 S CB 2.123 65.357 63.200 0.057 0.000 1.115 349 S HN 0.354 nan 8.310 nan 0.000 0.452 350 P HA -0.045 nan 4.420 nan 0.000 0.230 350 P C 0.197 177.502 177.300 0.010 0.000 1.158 350 P CA 0.807 63.926 63.100 0.033 0.000 0.769 350 P CB 0.305 32.013 31.700 0.012 0.000 0.807 351 D N -0.256 120.151 120.400 0.012 0.000 2.271 351 D HA 0.022 4.662 4.640 0.000 0.000 0.206 351 D C 0.627 176.931 176.300 0.007 0.000 0.967 351 D CA 0.559 54.560 54.000 0.002 0.000 0.867 351 D CB 0.423 41.224 40.800 0.002 0.000 0.960 351 D HN 0.081 nan 8.370 nan 0.000 0.509 352 V N 2.627 122.553 119.914 0.021 0.000 2.385 352 V HA 0.103 4.223 4.120 0.000 0.000 0.269 352 V C 0.352 176.464 176.094 0.031 0.000 1.043 352 V CA -0.955 61.358 62.300 0.022 0.000 0.906 352 V CB 1.128 32.966 31.823 0.025 0.000 0.995 352 V HN 0.006 nan 8.190 nan 0.000 0.467 353 N N 4.335 123.049 118.700 0.023 0.000 2.442 353 N HA 0.113 4.853 4.740 0.000 0.000 0.265 353 N C 0.452 175.979 175.510 0.028 0.000 1.138 353 N CA -0.112 52.956 53.050 0.030 0.000 0.956 353 N CB 1.754 40.251 38.487 0.016 0.000 1.067 353 N HN 0.553 nan 8.380 nan 0.000 0.474 354 V N 1.125 121.062 119.914 0.038 0.000 3.427 354 V HA 0.532 4.652 4.120 0.000 0.000 0.305 354 V C 0.699 176.802 176.094 0.016 0.000 1.412 354 V CA -0.331 61.985 62.300 0.028 0.000 1.086 354 V CB -0.592 31.255 31.823 0.039 0.000 0.964 354 V HN 0.620 nan 8.190 nan 0.000 0.439 355 A N 1.565 124.393 122.820 0.014 0.000 2.409 355 A HA 0.769 5.089 4.320 0.000 0.000 0.267 355 A C -0.098 177.473 177.584 -0.021 0.000 1.127 355 A CA -0.198 51.836 52.037 -0.006 0.000 0.795 355 A CB 0.098 19.096 19.000 -0.003 0.000 1.061 355 A HN 0.561 nan 8.150 nan 0.000 0.502 356 M N 3.934 123.512 119.600 -0.036 0.000 2.036 356 M HA 0.303 4.783 4.480 0.000 0.000 0.337 356 M C -0.831 175.439 176.300 -0.051 0.000 1.012 356 M CA 0.158 55.432 55.300 -0.043 0.000 0.962 356 M CB 0.911 33.479 32.600 -0.054 0.000 1.423 356 M HN 0.525 nan 8.290 nan 0.000 0.405 357 L N 3.663 124.860 121.223 -0.043 0.000 2.380 357 L HA 0.211 4.551 4.340 0.000 0.000 0.273 357 L C 1.029 177.880 176.870 -0.031 0.000 1.138 357 L CA -0.332 54.481 54.840 -0.044 0.000 0.832 357 L CB 0.796 42.831 42.059 -0.040 0.000 1.124 357 L HN 0.756 nan 8.230 nan 0.000 0.454 358 I N 0.535 121.096 120.570 -0.014 0.000 2.556 358 I HA -0.013 4.157 4.170 0.000 0.000 0.251 358 I C 1.092 177.228 176.117 0.032 0.000 1.105 358 I CA 0.754 62.074 61.300 0.033 0.000 1.436 358 I CB -0.386 37.694 38.000 0.133 0.000 1.139 358 I HN 0.537 nan 8.210 nan 0.000 0.438 359 T N 5.238 119.823 114.554 0.051 0.000 2.817 359 T HA 0.140 4.489 4.350 0.000 0.000 0.295 359 T C -2.167 172.551 174.700 0.029 0.000 0.958 359 T CA -0.818 61.334 62.100 0.087 0.000 1.157 359 T CB 0.475 69.346 68.868 0.005 0.000 0.898 359 T HN 0.155 nan 8.240 nan 0.000 0.536 360 P HA 0.127 nan 4.420 nan 0.000 0.275 360 P C 0.074 177.398 177.300 0.040 0.000 1.227 360 P CA -0.487 62.624 63.100 0.019 0.000 0.781 360 P CB 0.303 32.012 31.700 0.015 0.000 0.906 361 N N 2.138 120.847 118.700 0.016 0.000 2.725 361 N HA -0.157 4.582 4.740 0.000 0.000 0.280 361 N C -2.080 173.447 175.510 0.028 0.000 1.017 361 N CA 0.106 53.161 53.050 0.009 0.000 0.813 361 N CB -1.250 37.234 38.487 -0.005 0.000 0.931 361 N HN 0.305 nan 8.380 nan 0.000 0.570 362 P HA 0.043 nan 4.420 nan 0.000 0.261 362 P C -0.449 176.880 177.300 0.048 0.000 1.183 362 P CA 0.333 63.452 63.100 0.031 0.000 0.761 362 P CB 0.675 32.365 31.700 -0.017 0.000 0.785 363 T N 0.567 115.177 114.554 0.093 0.000 2.896 363 T HA 0.602 4.952 4.350 0.000 0.000 0.297 363 T C -0.529 174.244 174.700 0.123 0.000 1.108 363 T CA -0.849 61.328 62.100 0.129 0.000 1.004 363 T CB 1.127 70.127 68.868 0.220 0.000 1.159 363 T HN 0.033 nan 8.240 nan 0.000 0.499 364 I N 2.647 123.261 120.570 0.073 0.000 2.330 364 I HA 0.361 4.531 4.170 0.000 0.000 0.286 364 I C 0.445 176.592 176.117 0.050 0.000 1.025 364 I CA -0.542 60.788 61.300 0.050 0.000 1.197 364 I CB 1.113 39.070 38.000 -0.072 0.000 1.358 364 I HN 0.727 nan 8.210 nan 0.000 0.467 365 E N 4.352 124.607 120.200 0.091 0.000 2.602 365 E HA 0.216 4.566 4.350 0.000 0.000 0.255 365 E C 0.657 177.279 176.600 0.035 0.000 1.268 365 E CA -0.331 56.110 56.400 0.068 0.000 1.007 365 E CB 0.767 30.532 29.700 0.109 0.000 1.208 365 E HN 0.401 nan 8.360 nan 0.000 0.584 366 N N 0.508 119.216 118.700 0.014 0.000 2.381 366 N HA -0.150 4.590 4.740 0.000 0.000 0.182 366 N C 0.297 175.826 175.510 0.031 0.000 1.025 366 N CA 0.919 53.977 53.050 0.012 0.000 0.888 366 N CB 0.074 38.559 38.487 -0.004 0.000 0.965 366 N HN 0.330 nan 8.380 nan 0.000 0.438 367 N N -0.921 117.804 118.700 0.042 0.000 2.547 367 N HA 0.272 5.012 4.740 0.000 0.000 0.285 367 N C -0.358 175.185 175.510 0.056 0.000 1.600 367 N CA -0.326 52.750 53.050 0.043 0.000 0.872 367 N CB 0.454 38.960 38.487 0.030 0.000 1.412 367 N HN 0.083 nan 8.380 nan 0.000 0.489 368 G N -1.641 107.205 108.800 0.077 0.000 2.428 368 G HA2 0.682 4.642 3.960 0.000 0.000 0.304 368 G HA3 0.682 4.642 3.960 0.000 0.000 0.304 368 G C -0.449 174.526 174.900 0.126 0.000 1.303 368 G CA 0.308 45.465 45.100 0.096 0.000 0.825 368 G HN 0.927 nan 8.290 nan 0.000 0.484 369 G N -2.417 106.475 108.800 0.154 0.000 2.746 369 G HA2 0.515 4.475 3.960 0.000 0.000 0.685 369 G HA3 0.515 4.475 3.960 0.000 0.000 0.685 369 G C 1.175 176.191 174.900 0.193 0.000 1.350 369 G CA 1.124 46.330 45.100 0.176 0.000 0.837 369 G HN 2.853 nan 8.290 nan 0.000 0.564 370 G N -1.349 107.570 108.800 0.197 0.000 2.428 370 G HA2 0.223 4.183 3.960 0.000 0.000 0.199 370 G HA3 0.223 4.183 3.960 0.000 0.000 0.199 370 G C 0.509 175.546 174.900 0.228 0.000 1.005 370 G CA 0.488 45.712 45.100 0.208 0.000 0.671 370 G HN 2.165 nan 8.290 nan 0.000 0.485 371 F N 2.990 123.017 119.950 0.128 0.000 2.410 371 F HA 0.774 5.301 4.527 0.000 0.000 0.348 371 F C -0.035 175.828 175.800 0.105 0.000 1.106 371 F CA -1.174 56.902 58.000 0.128 0.000 1.163 371 F CB 0.494 39.603 39.000 0.181 0.000 1.129 371 F HN 0.085 nan 8.300 nan 0.000 0.516 372 I N 5.298 125.432 120.570 -0.728 0.000 2.619 372 I HA 0.314 4.484 4.170 0.000 0.000 0.292 372 I C -1.110 174.549 176.117 -0.764 0.000 1.100 372 I CA -0.761 60.171 61.300 -0.614 0.000 1.043 372 I CB 2.218 40.069 38.000 -0.249 0.000 1.239 372 I HN 0.589 nan 8.210 nan 0.000 0.420 373 E N 7.649 127.520 120.200 -0.550 0.000 2.210 373 E HA 0.752 5.102 4.350 0.000 0.000 0.266 373 E C -1.363 175.146 176.600 -0.152 0.000 0.883 373 E CA -0.718 55.501 56.400 -0.302 0.000 0.761 373 E CB 1.839 31.471 29.700 -0.114 0.000 1.156 373 E HN 0.642 nan 8.360 nan 0.000 0.412 374 M N 1.643 121.159 119.600 -0.141 0.000 2.683 374 M HA 0.451 4.931 4.480 0.000 0.000 0.274 374 M C -1.466 174.766 176.300 -0.113 0.000 1.272 374 M CA -1.026 54.207 55.300 -0.112 0.000 0.833 374 M CB 2.223 34.751 32.600 -0.121 0.000 1.708 374 M HN 0.376 nan 8.290 nan 0.000 0.463 375 Q N 1.279 121.020 119.800 -0.098 0.000 2.342 375 Q HA 0.814 5.154 4.340 0.000 0.000 0.267 375 Q C -2.175 173.787 176.000 -0.063 0.000 1.038 375 Q CA -0.764 54.982 55.803 -0.094 0.000 0.832 375 Q CB 2.298 30.961 28.738 -0.125 0.000 1.323 375 Q HN 0.868 nan 8.270 nan 0.000 0.448 376 L N 4.098 125.303 121.223 -0.031 0.000 2.371 376 L HA 0.670 5.010 4.340 0.000 0.000 0.262 376 L C -2.247 174.628 176.870 0.010 0.000 1.006 376 L CA -2.244 52.602 54.840 0.010 0.000 0.818 376 L CB 2.383 44.486 42.059 0.074 0.000 1.354 376 L HN 0.653 nan 8.230 nan 0.000 0.415 377 P HA 0.258 nan 4.420 nan 0.000 0.274 377 P C -2.726 174.552 177.300 -0.038 0.000 1.237 377 P CA -1.635 61.458 63.100 -0.013 0.000 0.793 377 P CB -0.002 31.697 31.700 -0.002 0.000 0.977 378 P HA 0.255 nan 4.420 nan 0.000 0.267 378 P C 0.535 177.745 177.300 -0.150 0.000 1.200 378 P CA 1.193 64.202 63.100 -0.152 0.000 0.772 378 P CB -0.052 31.587 31.700 -0.102 0.000 0.855 379 G N 1.710 110.320 108.800 -0.318 0.000 2.409 379 G HA2 -0.094 3.866 3.960 0.000 0.000 0.421 379 G HA3 -0.094 3.866 3.960 0.000 0.000 0.421 379 G C -1.621 173.241 174.900 -0.063 0.000 1.259 379 G CA -0.826 44.213 45.100 -0.101 0.000 1.011 379 G HN 0.466 nan 8.290 nan 0.000 0.497 380 D N 1.741 122.235 120.400 0.156 0.000 2.277 380 D HA 0.430 5.070 4.640 0.000 0.000 0.249 380 D C 0.145 176.551 176.300 0.176 0.000 1.134 380 D CA 0.146 54.262 54.000 0.193 0.000 0.863 380 D CB 0.700 41.604 40.800 0.173 0.000 1.143 380 D HN 0.417 nan 8.370 nan 0.000 0.458 381 N N 1.494 120.301 118.700 0.178 0.000 2.571 381 N HA 0.532 5.272 4.740 0.000 0.000 0.273 381 N C -0.908 174.705 175.510 0.172 0.000 1.340 381 N CA -0.599 52.561 53.050 0.183 0.000 0.789 381 N CB 2.025 40.630 38.487 0.198 0.000 1.514 381 N HN 0.175 nan 8.380 nan 0.000 0.499 382 I N 1.181 121.819 120.570 0.113 0.000 2.499 382 I HA 0.422 4.592 4.170 0.000 0.000 0.288 382 I C -0.382 175.697 176.117 -0.064 0.000 1.048 382 I CA -0.278 61.010 61.300 -0.019 0.000 1.062 382 I CB 1.856 39.764 38.000 -0.153 0.000 1.238 382 I HN 0.351 nan 8.210 nan 0.000 0.426 383 I N 5.975 126.513 120.570 -0.053 0.000 2.353 383 I HA 0.333 4.503 4.170 0.000 0.000 0.293 383 I C -1.066 175.015 176.117 -0.059 0.000 0.992 383 I CA -0.538 60.780 61.300 0.029 0.000 1.268 383 I CB 0.819 38.878 38.000 0.098 0.000 1.387 383 I HN 0.397 nan 8.210 nan 0.000 0.478 384 Y N 4.632 125.011 120.300 0.132 0.000 2.376 384 Y HA 0.496 5.046 4.550 0.000 0.000 0.340 384 Y C -0.250 175.626 175.900 -0.040 0.000 0.965 384 Y CA -0.830 57.314 58.100 0.074 0.000 1.078 384 Y CB 2.030 40.512 38.460 0.037 0.000 1.193 384 Y HN 0.119 nan 8.280 nan 0.000 0.452 385 V N 4.093 124.008 119.914 0.003 0.000 2.320 385 V HA 0.568 4.688 4.120 0.000 0.000 0.268 385 V C 0.575 176.513 176.094 -0.259 0.000 1.021 385 V CA 0.070 62.173 62.300 -0.328 0.000 0.813 385 V CB 0.268 31.703 31.823 -0.648 0.000 1.054 385 V HN 1.149 nan 8.190 nan 0.000 0.444 386 G N 4.333 113.074 108.800 -0.098 0.000 2.536 386 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 386 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 386 G C 0.622 175.588 174.900 0.111 0.000 1.152 386 G CA 0.662 45.790 45.100 0.046 0.000 0.970 386 G HN 0.545 nan 8.290 nan 0.000 0.549 387 E N 0.046 120.335 120.200 0.148 0.000 2.447 387 E HA 0.229 4.579 4.350 0.000 0.000 0.195 387 E C 0.999 177.720 176.600 0.203 0.000 1.028 387 E CA -0.205 56.295 56.400 0.167 0.000 0.876 387 E CB 0.268 30.041 29.700 0.123 0.000 0.885 387 E HN 0.348 nan 8.360 nan 0.000 0.500 388 L N 1.909 123.213 121.223 0.134 0.000 2.410 388 L HA 0.062 4.402 4.340 0.000 0.000 0.273 388 L C -0.044 176.917 176.870 0.152 0.000 1.152 388 L CA 0.218 55.091 54.840 0.056 0.000 0.855 388 L CB 0.766 42.703 42.059 -0.204 0.000 1.129 388 L HN -0.116 nan 8.230 nan 0.000 0.463 389 S N 4.019 119.856 115.700 0.229 0.000 2.634 389 S HA 0.674 5.144 4.470 0.000 0.000 0.296 389 S C -0.905 173.909 174.600 0.356 0.000 1.104 389 S CA -0.741 57.529 58.200 0.117 0.000 0.920 389 S CB 1.723 64.839 63.200 -0.139 0.000 1.111 389 S HN 0.840 nan 8.310 nan 0.000 0.493 390 H N 0.656 119.773 119.070 0.078 0.000 3.087 390 H HA 0.287 4.843 4.556 0.000 0.000 0.348 390 H C -1.256 174.059 175.328 -0.021 0.000 1.092 390 H CA -0.306 55.748 56.048 0.011 0.000 1.285 390 H CB 1.897 31.513 29.762 -0.245 0.000 1.875 390 H HN 0.685 nan 8.280 nan 0.000 0.512 391 Q N 2.477 122.246 119.800 -0.053 0.000 2.392 391 Q HA 0.048 4.388 4.340 0.000 0.000 0.262 391 Q C -0.199 176.021 176.000 0.367 0.000 1.003 391 Q CA 0.355 56.221 55.803 0.105 0.000 0.888 391 Q CB 1.458 30.206 28.738 0.018 0.000 1.260 391 Q HN 0.603 nan 8.270 nan 0.000 0.435 392 W N 4.669 126.022 121.300 0.089 0.000 3.216 392 W HA 0.278 4.938 4.660 0.000 0.000 0.335 392 W C -2.073 174.503 176.519 0.094 0.000 1.077 392 W CA -0.883 56.506 57.345 0.073 0.000 1.252 392 W CB 0.889 30.349 29.460 -0.001 0.000 1.312 392 W HN 0.551 nan 8.180 nan 0.000 0.446 393 F N 6.323 125.752 119.950 -0.869 0.000 2.404 393 F HA 0.312 4.839 4.527 0.000 0.000 0.358 393 F C 0.027 175.255 175.800 -0.953 0.000 1.120 393 F CA -0.193 57.409 58.000 -0.663 0.000 1.144 393 F CB 1.100 39.830 39.000 -0.450 0.000 1.133 393 F HN 0.348 nan 8.300 nan 0.000 0.495 394 Q N 6.846 125.927 119.800 -1.199 0.000 2.274 394 Q HA 0.498 4.838 4.340 0.000 0.000 0.256 394 Q C -0.744 174.727 176.000 -0.882 0.000 0.927 394 Q CA 0.042 55.432 55.803 -0.689 0.000 0.939 394 Q CB 0.643 29.287 28.738 -0.157 0.000 1.201 394 Q HN 0.801 nan 8.270 nan 0.000 0.426 395 K N 0.000 120.115 120.400 -0.475 0.000 2.780 395 K HA 0.000 4.320 4.320 0.000 0.000 0.191 395 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 395 K CB 0.000 32.364 32.500 -0.226 0.000 1.064 395 K HN 0.000 nan 8.250 nan 0.000 0.543