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 1i6o_1_B DATA FIRST_RESID 2 DATA SEQUENCE KDIDTLISNN ALWSKXLVEE DPGFFEKLAQ AQKPRFLWIG CSDSRVPAER DATA SEQUENCE LTGLEPGELF VHRNVANLVI HTDLNCLSVV QYAVDVLEVE HIIICGHYGC DATA SEQUENCE GGVQAAVENP ELGLINNWLL HIRDIWFKHS SLLGEXPQER RLDTLCELNV DATA SEQUENCE XEQVYNLGHS TIXQSAWKRG QKVTIHGWAY GIHDGLLRDL DVTATNRETL DATA SEQUENCE EQRYRHGISN LKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 3 D N 0.704 121.097 120.400 -0.012 0.000 2.533 3 D HA 0.276 4.916 4.640 0.000 0.000 0.247 3 D C 0.891 177.184 176.300 -0.011 0.000 1.056 3 D CA -0.649 53.344 54.000 -0.011 0.000 1.054 3 D CB 1.019 41.814 40.800 -0.008 0.000 1.400 3 D HN 0.265 nan 8.370 nan 0.000 0.533 4 I N 0.828 121.391 120.570 -0.011 0.000 2.113 4 I HA -0.264 3.906 4.170 0.000 0.000 0.242 4 I C 1.585 177.698 176.117 -0.006 0.000 1.064 4 I CA 1.532 62.826 61.300 -0.011 0.000 1.320 4 I CB -0.948 37.046 38.000 -0.010 0.000 1.028 4 I HN 0.490 nan 8.210 nan 0.000 0.406 5 D N 0.124 120.522 120.400 -0.003 0.000 2.221 5 D HA -0.141 4.499 4.640 0.000 0.000 0.204 5 D C 2.043 178.344 176.300 0.002 0.000 0.982 5 D CA 1.457 55.458 54.000 0.001 0.000 0.857 5 D CB -0.075 40.726 40.800 0.001 0.000 0.934 5 D HN 0.376 nan 8.370 nan 0.000 0.475 6 T N 1.237 115.790 114.554 -0.001 0.000 2.770 6 T HA -0.027 4.323 4.350 0.000 0.000 0.263 6 T C 2.290 176.988 174.700 -0.002 0.000 1.039 6 T CA 0.418 62.518 62.100 -0.001 0.000 1.142 6 T CB -0.122 68.743 68.868 -0.006 0.000 0.868 6 T HN 0.139 nan 8.240 nan 0.000 0.435 7 L N 0.499 121.716 121.223 -0.010 0.000 2.017 7 L HA -0.029 4.311 4.340 0.000 0.000 0.208 7 L C 2.518 179.386 176.870 -0.003 0.000 1.073 7 L CA 1.314 56.142 54.840 -0.019 0.000 0.745 7 L CB -0.729 41.313 42.059 -0.029 0.000 0.894 7 L HN 0.248 nan 8.230 nan 0.000 0.432 8 I N -0.474 120.099 120.570 0.005 0.000 2.286 8 I HA -0.259 3.911 4.170 0.000 0.000 0.248 8 I C 2.585 178.723 176.117 0.035 0.000 1.115 8 I CA 1.106 62.418 61.300 0.020 0.000 1.392 8 I CB -0.207 37.803 38.000 0.016 0.000 1.065 8 I HN 0.217 nan 8.210 nan 0.000 0.418 9 S N 0.809 116.526 115.700 0.029 0.000 2.371 9 S HA -0.106 4.365 4.470 0.000 0.000 0.224 9 S C 1.730 176.364 174.600 0.057 0.000 1.029 9 S CA 1.039 59.261 58.200 0.037 0.000 0.978 9 S CB -0.318 62.898 63.200 0.025 0.000 0.833 9 S HN 0.453 nan 8.310 nan 0.000 0.466 10 N N 2.213 120.941 118.700 0.047 0.000 2.149 10 N HA -0.101 4.639 4.740 0.000 0.000 0.188 10 N C 1.553 177.140 175.510 0.129 0.000 1.019 10 N CA 0.774 53.862 53.050 0.063 0.000 0.857 10 N CB -0.686 37.808 38.487 0.012 0.000 0.997 10 N HN 0.474 nan 8.380 nan 0.000 0.426 11 N N 1.228 119.994 118.700 0.111 0.000 2.135 11 N HA -0.076 4.664 4.740 0.000 0.000 0.186 11 N C 1.601 177.280 175.510 0.282 0.000 1.027 11 N CA 1.214 54.390 53.050 0.209 0.000 0.849 11 N CB 0.013 38.573 38.487 0.122 0.000 1.002 11 N HN 0.125 nan 8.380 nan 0.000 0.425 12 A N 1.878 124.795 122.820 0.161 0.000 1.883 12 A HA -0.110 4.210 4.320 0.000 0.000 0.217 12 A C 2.533 180.187 177.584 0.117 0.000 1.186 12 A CA 1.176 53.284 52.037 0.119 0.000 0.624 12 A CB -0.867 18.175 19.000 0.070 0.000 0.822 12 A HN 0.352 nan 8.150 nan 0.000 0.444 13 L N -2.686 118.610 121.223 0.122 0.000 2.027 13 L HA -0.189 4.151 4.340 0.000 0.000 0.206 13 L C 2.542 179.490 176.870 0.130 0.000 1.074 13 L CA 1.720 56.619 54.840 0.100 0.000 0.745 13 L CB -0.630 41.483 42.059 0.089 0.000 0.898 13 L HN 0.772 nan 8.230 nan 0.000 0.433 14 W N 0.624 121.933 121.300 0.016 0.000 2.318 14 W HA -0.314 4.346 4.660 0.000 0.000 0.313 14 W C 2.955 179.512 176.519 0.063 0.000 1.221 14 W CA 2.084 59.440 57.345 0.017 0.000 1.266 14 W CB -0.434 29.032 29.460 0.010 0.000 1.150 14 W HN 0.068 nan 8.180 nan 0.000 0.496 15 S N 0.492 116.213 115.700 0.035 0.000 2.356 15 S HA -0.147 4.323 4.470 0.000 0.000 0.223 15 S C 1.328 175.836 174.600 -0.153 0.000 1.032 15 S CA 1.202 59.294 58.200 -0.179 0.000 1.005 15 S CB -0.687 62.562 63.200 0.081 0.000 0.867 15 S HN 0.126 nan 8.310 nan 0.000 0.449 19 V N 0.838 120.826 119.914 0.123 0.000 2.913 19 V HA -0.103 4.017 4.120 0.000 0.000 0.260 19 V C 1.690 177.800 176.094 0.027 0.000 1.098 19 V CA 2.439 64.780 62.300 0.069 0.000 1.121 19 V CB 0.084 31.844 31.823 -0.106 0.000 0.714 19 V HN 0.462 nan 8.190 nan 0.000 0.487 20 E N -1.009 119.193 120.200 0.005 0.000 2.367 20 E HA 0.002 4.352 4.350 0.000 0.000 0.204 20 E C 1.877 178.476 176.600 -0.003 0.000 0.840 20 E CA 0.509 56.907 56.400 -0.004 0.000 1.051 20 E CB 0.147 29.837 29.700 -0.018 0.000 1.051 20 E HN 0.670 nan 8.360 nan 0.000 0.509 21 E N 1.513 121.703 120.200 -0.016 0.000 2.005 21 E HA -0.157 4.193 4.350 0.000 0.000 0.191 21 E C 0.210 176.803 176.600 -0.012 0.000 0.987 21 E CA 1.214 57.600 56.400 -0.025 0.000 0.814 21 E CB 0.212 29.880 29.700 -0.053 0.000 0.772 21 E HN -0.045 nan 8.360 nan 0.000 0.453 22 D N -0.185 120.205 120.400 -0.016 0.000 2.517 22 D HA 0.204 4.844 4.640 0.000 0.000 0.301 22 D C -2.138 174.203 176.300 0.068 0.000 1.202 22 D CA -2.117 51.887 54.000 0.006 0.000 0.910 22 D CB 1.240 42.021 40.800 -0.032 0.000 1.021 22 D HN -0.027 nan 8.370 nan 0.000 0.499 23 P HA -0.047 nan 4.420 nan 0.000 0.220 23 P C 1.536 178.940 177.300 0.173 0.000 1.144 23 P CA 0.860 64.072 63.100 0.187 0.000 0.800 23 P CB 0.264 32.031 31.700 0.111 0.000 0.772 24 G N -1.137 107.722 108.800 0.098 0.000 2.479 24 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 24 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 24 G C 1.284 176.211 174.900 0.045 0.000 1.115 24 G CA 0.100 45.239 45.100 0.066 0.000 0.757 24 G HN 0.206 nan 8.290 nan 0.000 0.560 25 F N 1.187 121.053 119.950 -0.142 0.000 2.102 25 F HA 0.026 4.553 4.527 0.000 0.000 0.298 25 F C 2.067 177.684 175.800 -0.305 0.000 1.105 25 F CA 1.108 58.931 58.000 -0.295 0.000 1.239 25 F CB -0.298 38.372 39.000 -0.550 0.000 0.991 25 F HN 0.152 nan 8.300 nan 0.000 0.474 26 F N 0.592 120.490 119.950 -0.087 0.000 2.558 26 F HA -0.018 4.509 4.527 0.000 0.000 0.298 26 F C 2.179 177.902 175.800 -0.129 0.000 1.119 26 F CA 0.838 58.742 58.000 -0.160 0.000 1.451 26 F CB -0.557 38.429 39.000 -0.023 0.000 1.091 26 F HN 0.052 nan 8.300 nan 0.000 0.563 27 E N 0.646 120.875 120.200 0.049 0.000 2.112 27 E HA -0.139 4.211 4.350 0.000 0.000 0.190 27 E C 1.924 178.506 176.600 -0.030 0.000 0.979 27 E CA 0.836 57.251 56.400 0.025 0.000 0.814 27 E CB -0.109 29.611 29.700 0.033 0.000 0.762 27 E HN 0.434 nan 8.360 nan 0.000 0.460 28 K N 0.607 120.953 120.400 -0.090 0.000 2.057 28 K HA -0.072 4.248 4.320 0.000 0.000 0.206 28 K C 2.107 178.637 176.600 -0.118 0.000 1.050 28 K CA 0.721 56.949 56.287 -0.099 0.000 0.935 28 K CB 0.016 32.443 32.500 -0.121 0.000 0.715 28 K HN 0.039 nan 8.250 nan 0.000 0.439 29 L N 0.876 121.977 121.223 -0.203 0.000 2.083 29 L HA -0.091 4.250 4.340 0.000 0.000 0.209 29 L C 2.426 179.268 176.870 -0.047 0.000 1.083 29 L CA 1.537 56.287 54.840 -0.151 0.000 0.752 29 L CB -1.356 40.573 42.059 -0.216 0.000 0.899 29 L HN 0.173 nan 8.230 nan 0.000 0.433 30 A N -0.764 122.043 122.820 -0.022 0.000 2.186 30 A HA -0.171 4.149 4.320 0.000 0.000 0.219 30 A C 1.150 178.737 177.584 0.005 0.000 1.159 30 A CA 0.620 52.662 52.037 0.010 0.000 0.680 30 A CB -0.505 18.509 19.000 0.023 0.000 0.787 30 A HN 0.517 nan 8.150 nan 0.000 0.467 31 Q N -0.465 119.332 119.800 -0.006 0.000 2.288 31 Q HA 0.476 4.816 4.340 0.000 0.000 0.258 31 Q C 0.066 176.070 176.000 0.007 0.000 0.957 31 Q CA -0.093 55.710 55.803 0.000 0.000 0.919 31 Q CB 1.181 29.917 28.738 -0.004 0.000 1.185 31 Q HN 0.331 nan 8.270 nan 0.000 0.408 32 A N 4.237 127.063 122.820 0.010 0.000 3.046 32 A HA 0.003 4.324 4.320 0.000 0.000 0.259 32 A C -0.161 177.429 177.584 0.010 0.000 1.843 32 A CA -0.036 52.009 52.037 0.013 0.000 1.451 32 A CB -0.374 18.632 19.000 0.011 0.000 1.025 32 A HN 0.661 nan 8.150 nan 0.000 0.625 33 Q N 1.533 121.341 119.800 0.015 0.000 2.390 33 Q HA 0.198 4.538 4.340 0.000 0.000 0.249 33 Q C -0.528 175.486 176.000 0.023 0.000 0.996 33 Q CA -0.286 55.527 55.803 0.017 0.000 0.899 33 Q CB 1.236 29.988 28.738 0.023 0.000 1.216 33 Q HN 0.518 nan 8.270 nan 0.000 0.465 34 K N 3.203 123.603 120.400 0.000 0.000 2.436 34 K HA 0.109 4.429 4.320 0.000 0.000 0.275 34 K C -2.289 174.321 176.600 0.016 0.000 0.999 34 K CA -1.242 55.034 56.287 -0.018 0.000 0.980 34 K CB -0.176 32.280 32.500 -0.074 0.000 0.919 34 K HN 0.276 nan 8.250 nan 0.000 0.484 35 P HA 0.088 nan 4.420 nan 0.000 0.271 35 P C 0.055 177.399 177.300 0.073 0.000 1.218 35 P CA -0.276 62.904 63.100 0.133 0.000 0.780 35 P CB 0.712 32.541 31.700 0.215 0.000 0.901 36 R N 1.277 121.850 120.500 0.122 0.000 2.334 36 R HA 0.282 4.622 4.340 0.000 0.000 0.212 36 R C -0.196 175.879 176.300 -0.375 0.000 0.897 36 R CA 0.273 56.263 56.100 -0.182 0.000 1.056 36 R CB -0.087 30.006 30.300 -0.345 0.000 1.046 36 R HN 0.442 nan 8.270 nan 0.000 0.513 37 F N -0.043 120.007 119.950 0.167 0.000 2.565 37 F HA 0.402 4.929 4.527 0.000 0.000 0.313 37 F C -0.291 175.659 175.800 0.251 0.000 1.091 37 F CA -1.619 56.509 58.000 0.213 0.000 0.915 37 F CB 1.333 40.473 39.000 0.233 0.000 1.208 37 F HN -0.312 nan 8.300 nan 0.000 0.453 38 L N 3.785 125.256 121.223 0.414 0.000 2.305 38 L HA 0.480 4.820 4.340 0.000 0.000 0.284 38 L C -1.518 175.568 176.870 0.361 0.000 1.013 38 L CA -0.717 54.359 54.840 0.394 0.000 0.819 38 L CB 1.110 43.345 42.059 0.293 0.000 1.227 38 L HN 0.737 nan 8.230 nan 0.000 0.417 39 W N 8.166 129.571 121.300 0.174 0.000 2.376 39 W HA 0.470 5.130 4.660 0.000 0.000 0.312 39 W C -1.442 175.137 176.519 0.100 0.000 1.060 39 W CA -0.877 56.530 57.345 0.102 0.000 1.221 39 W CB 1.436 30.938 29.460 0.070 0.000 1.281 39 W HN 0.434 nan 8.180 nan 0.000 0.456 40 I N 7.070 127.592 120.570 -0.081 0.000 2.371 40 I HA 0.357 4.527 4.170 0.000 0.000 0.282 40 I C 0.659 176.726 176.117 -0.084 0.000 1.031 40 I CA -0.177 61.147 61.300 0.041 0.000 1.180 40 I CB 0.709 38.737 38.000 0.048 0.000 1.336 40 I HN 0.420 nan 8.210 nan 0.000 0.467 41 G N 4.195 113.074 108.800 0.130 0.000 3.042 41 G HA2 0.431 4.391 3.960 0.000 0.000 0.278 41 G HA3 0.431 4.391 3.960 0.000 0.000 0.278 41 G C -1.364 173.615 174.900 0.132 0.000 1.371 41 G CA -0.460 44.753 45.100 0.188 0.000 1.009 41 G HN 0.535 nan 8.290 nan 0.000 0.523 42 C N -0.267 119.118 119.300 0.141 0.000 2.466 42 C HA 0.542 5.002 4.460 0.000 0.000 0.379 42 C C 2.211 177.217 174.990 0.027 0.000 1.251 42 C CA -0.032 59.043 59.018 0.095 0.000 2.263 42 C CB 0.721 28.568 27.740 0.178 0.000 2.511 42 C HN 0.684 nan 8.230 nan 0.000 0.573 43 S N 2.417 118.114 115.700 -0.004 0.000 2.419 43 S HA -0.144 4.326 4.470 0.000 0.000 0.235 43 S C 1.427 176.007 174.600 -0.034 0.000 1.019 43 S CA 1.592 59.765 58.200 -0.045 0.000 0.982 43 S CB -0.279 62.877 63.200 -0.074 0.000 0.789 43 S HN 0.846 nan 8.310 nan 0.000 0.490 44 D N 1.109 121.505 120.400 -0.007 0.000 2.158 44 D HA -0.093 4.547 4.640 0.000 0.000 0.197 44 D C 0.971 177.226 176.300 -0.075 0.000 0.995 44 D CA 1.009 54.997 54.000 -0.019 0.000 0.846 44 D CB -0.409 40.419 40.800 0.046 0.000 0.941 44 D HN 0.309 nan 8.370 nan 0.000 0.456 45 S N -0.089 115.547 115.700 -0.107 0.000 3.447 45 S HA -0.252 4.218 4.470 0.000 0.000 0.371 45 S C 1.278 175.837 174.600 -0.068 0.000 0.951 45 S CA 0.123 58.278 58.200 -0.076 0.000 1.269 45 S CB -0.596 62.567 63.200 -0.062 0.000 0.919 45 S HN 0.221 nan 8.310 nan 0.000 0.516 46 R N -0.078 120.367 120.500 -0.090 0.000 2.096 46 R HA -0.092 4.248 4.340 0.000 0.000 0.240 46 R C 0.842 177.160 176.300 0.030 0.000 1.139 46 R CA 1.732 57.832 56.100 0.000 0.000 0.952 46 R CB -0.304 30.029 30.300 0.054 0.000 0.854 46 R HN 0.461 nan 8.270 nan 0.000 0.436 47 V N 2.356 122.295 119.914 0.042 0.000 2.482 47 V HA 0.234 4.354 4.120 0.000 0.000 0.295 47 V C -2.366 173.634 176.094 -0.158 0.000 1.026 47 V CA -2.084 60.168 62.300 -0.080 0.000 0.856 47 V CB 1.970 33.688 31.823 -0.174 0.000 1.001 47 V HN 0.017 nan 8.190 nan 0.000 0.424 48 P HA 0.017 nan 4.420 nan 0.000 0.263 48 P C 0.904 177.984 177.300 -0.366 0.000 1.175 48 P CA 0.437 63.399 63.100 -0.229 0.000 0.761 48 P CB 0.791 32.377 31.700 -0.191 0.000 0.794 49 A N 4.029 126.512 122.820 -0.562 0.000 1.948 49 A HA -0.263 4.057 4.320 0.000 0.000 0.220 49 A C 1.870 179.047 177.584 -0.679 0.000 1.177 49 A CA 1.844 53.269 52.037 -1.021 0.000 0.636 49 A CB -0.897 17.041 19.000 -1.770 0.000 0.815 49 A HN 0.532 nan 8.150 nan 0.000 0.449 50 E N -0.627 119.312 120.200 -0.435 0.000 2.051 50 E HA -0.167 4.183 4.350 0.000 0.000 0.192 50 E C 2.159 178.621 176.600 -0.230 0.000 0.991 50 E CA 1.511 57.745 56.400 -0.277 0.000 0.799 50 E CB -0.280 29.312 29.700 -0.180 0.000 0.748 50 E HN 0.679 nan 8.360 nan 0.000 0.449 51 R N 0.229 120.594 120.500 -0.225 0.000 2.090 51 R HA -0.009 4.331 4.340 0.000 0.000 0.228 51 R C 2.119 178.303 176.300 -0.193 0.000 1.110 51 R CA 0.764 56.757 56.100 -0.178 0.000 0.973 51 R CB -0.181 30.023 30.300 -0.159 0.000 0.869 51 R HN 0.179 nan 8.270 nan 0.000 0.440 52 L N 0.013 121.078 121.223 -0.264 0.000 2.093 52 L HA -0.110 4.230 4.340 0.000 0.000 0.208 52 L C 2.135 178.905 176.870 -0.166 0.000 1.085 52 L CA 1.818 56.507 54.840 -0.250 0.000 0.755 52 L CB -0.242 41.615 42.059 -0.337 0.000 0.904 52 L HN 0.423 nan 8.230 nan 0.000 0.435 53 T N -4.646 109.797 114.554 -0.184 0.000 3.054 53 T HA 0.242 4.592 4.350 0.000 0.000 0.255 53 T C 1.319 175.949 174.700 -0.117 0.000 1.035 53 T CA 0.326 62.356 62.100 -0.115 0.000 0.941 53 T CB 0.605 69.403 68.868 -0.117 0.000 1.026 53 T HN 0.374 nan 8.240 nan 0.000 0.533 54 G N 1.745 110.471 108.800 -0.123 0.000 2.249 54 G HA2 -0.210 3.750 3.960 0.000 0.000 0.273 54 G HA3 -0.210 3.750 3.960 0.000 0.000 0.273 54 G C -0.142 174.709 174.900 -0.081 0.000 1.036 54 G CA 0.328 45.374 45.100 -0.090 0.000 0.824 54 G HN 0.651 nan 8.290 nan 0.000 0.504 55 L N -0.083 121.076 121.223 -0.108 0.000 2.343 55 L HA 0.473 4.814 4.340 0.000 0.000 0.275 55 L C 0.736 177.582 176.870 -0.040 0.000 1.056 55 L CA -1.185 53.604 54.840 -0.085 0.000 0.804 55 L CB 0.919 42.895 42.059 -0.139 0.000 1.203 55 L HN 0.082 nan 8.230 nan 0.000 0.440 56 E N 2.880 123.082 120.200 0.003 0.000 2.392 56 E HA 0.166 4.516 4.350 0.000 0.000 0.259 56 E C -2.217 174.410 176.600 0.046 0.000 1.108 56 E CA -1.590 54.837 56.400 0.046 0.000 0.916 56 E CB 0.086 29.819 29.700 0.054 0.000 0.989 56 E HN 0.308 nan 8.360 nan 0.000 0.432 57 P HA 0.010 nan 4.420 nan 0.000 0.267 57 P C 0.575 177.900 177.300 0.042 0.000 1.205 57 P CA 0.540 63.683 63.100 0.072 0.000 0.765 57 P CB 0.593 32.383 31.700 0.150 0.000 0.828 58 G N 3.111 111.948 108.800 0.061 0.000 2.175 58 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 58 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 58 G C 0.703 175.674 174.900 0.118 0.000 0.982 58 G CA 0.026 45.177 45.100 0.086 0.000 0.641 58 G HN 0.569 nan 8.290 nan 0.000 0.527 59 E N -0.533 119.735 120.200 0.113 0.000 2.474 59 E HA 0.336 4.686 4.350 0.000 0.000 0.194 59 E C 0.643 177.391 176.600 0.248 0.000 1.041 59 E CA 0.141 56.642 56.400 0.168 0.000 0.874 59 E CB 0.496 30.273 29.700 0.128 0.000 0.914 59 E HN 0.461 nan 8.360 nan 0.000 0.498 60 L N 1.326 122.667 121.223 0.197 0.000 2.356 60 L HA 0.353 4.693 4.340 0.000 0.000 0.277 60 L C -0.894 176.161 176.870 0.308 0.000 0.996 60 L CA -0.958 54.032 54.840 0.251 0.000 0.822 60 L CB 1.477 43.596 42.059 0.100 0.000 1.256 60 L HN -0.035 nan 8.230 nan 0.000 0.413 61 F N 4.214 124.286 119.950 0.204 0.000 2.404 61 F HA 0.560 5.087 4.527 0.000 0.000 0.345 61 F C -0.262 175.668 175.800 0.217 0.000 1.110 61 F CA -0.372 57.739 58.000 0.186 0.000 1.130 61 F CB 1.208 40.320 39.000 0.187 0.000 1.129 61 F HN -0.000 nan 8.300 nan 0.000 0.500 62 V N 5.183 125.011 119.914 -0.143 0.000 2.735 62 V HA 0.372 4.492 4.120 0.000 0.000 0.310 62 V C -1.328 174.740 176.094 -0.044 0.000 1.061 62 V CA -0.852 61.451 62.300 0.005 0.000 0.913 62 V CB 1.896 33.724 31.823 0.008 0.000 1.005 62 V HN 0.772 nan 8.190 nan 0.000 0.428 63 H N 3.453 122.533 119.070 0.016 0.000 2.759 63 H HA 0.750 5.306 4.556 0.000 0.000 0.354 63 H C -0.796 174.575 175.328 0.071 0.000 1.074 63 H CA -0.649 55.400 56.048 0.002 0.000 1.226 63 H CB 1.502 31.276 29.762 0.021 0.000 1.648 63 H HN 0.618 nan 8.280 nan 0.000 0.529 64 R N 3.455 123.571 120.500 -0.641 0.000 2.621 64 R HA 0.373 4.713 4.340 0.000 0.000 0.284 64 R C -1.139 174.868 176.300 -0.488 0.000 0.998 64 R CA -1.036 54.828 56.100 -0.394 0.000 0.895 64 R CB 1.648 31.856 30.300 -0.153 0.000 1.195 64 R HN 0.897 nan 8.270 nan 0.000 0.450 65 N N -1.296 117.260 118.700 -0.241 0.000 2.732 65 N HA 0.207 4.947 4.740 0.000 0.000 0.259 65 N C -1.129 174.381 175.510 -0.000 0.000 1.402 65 N CA -0.919 52.051 53.050 -0.134 0.000 0.829 65 N CB 1.048 39.573 38.487 0.064 0.000 1.495 65 N HN 0.114 nan 8.380 nan 0.000 0.511 66 V N 0.631 120.503 119.914 -0.070 0.000 2.420 66 V HA 0.368 4.488 4.120 0.000 0.000 0.274 66 V C 1.038 177.315 176.094 0.304 0.000 1.003 66 V CA 0.918 63.250 62.300 0.053 0.000 1.092 66 V CB -0.889 30.881 31.823 -0.088 0.000 1.002 66 V HN 1.216 nan 8.190 nan 0.000 0.473 67 A N 5.294 128.237 122.820 0.204 0.000 3.061 67 A HA -0.166 4.155 4.320 0.000 0.000 0.244 67 A C 0.874 178.559 177.584 0.168 0.000 1.357 67 A CA 0.505 52.650 52.037 0.181 0.000 0.889 67 A CB -2.160 16.941 19.000 0.169 0.000 1.092 67 A HN 1.969 nan 8.150 nan 0.000 0.694 68 N N -1.538 117.266 118.700 0.173 0.000 2.689 68 N HA -0.206 4.535 4.740 0.000 0.000 0.263 68 N C -0.208 175.374 175.510 0.121 0.000 0.987 68 N CA 1.505 54.637 53.050 0.138 0.000 0.782 68 N CB -1.730 36.810 38.487 0.088 0.000 0.903 68 N HN 0.904 nan 8.380 nan 0.000 0.547 69 L N -0.105 121.222 121.223 0.174 0.000 2.379 69 L HA 0.515 4.855 4.340 0.000 0.000 0.269 69 L C 0.727 177.600 176.870 0.006 0.000 1.084 69 L CA -1.062 53.790 54.840 0.019 0.000 0.802 69 L CB 1.746 43.692 42.059 -0.188 0.000 1.175 69 L HN 0.002 nan 8.230 nan 0.000 0.448 70 V N 4.012 123.859 119.914 -0.113 0.000 2.315 70 V HA 0.295 4.415 4.120 0.000 0.000 0.265 70 V C 0.194 176.129 176.094 -0.264 0.000 1.019 70 V CA -0.292 61.937 62.300 -0.119 0.000 0.824 70 V CB 0.891 32.668 31.823 -0.077 0.000 1.072 70 V HN 0.486 nan 8.190 nan 0.000 0.448 71 I N 3.496 123.848 120.570 -0.364 0.000 2.556 71 I HA 0.168 4.338 4.170 0.000 0.000 0.284 71 I C 1.843 177.793 176.117 -0.278 0.000 1.114 71 I CA -0.329 60.656 61.300 -0.525 0.000 1.418 71 I CB 0.638 38.199 38.000 -0.732 0.000 1.394 71 I HN 0.577 nan 8.210 nan 0.000 0.552 72 H N 3.692 122.657 119.070 -0.175 0.000 2.362 72 H HA -0.166 4.390 4.556 0.000 0.000 0.294 72 H C 1.691 176.969 175.328 -0.083 0.000 1.113 72 H CA 2.153 58.139 56.048 -0.103 0.000 1.253 72 H CB -0.406 29.313 29.762 -0.072 0.000 1.363 72 H HN 0.702 nan 8.280 nan 0.000 0.494 73 T N -1.597 112.981 114.554 0.040 0.000 3.248 73 T HA 0.120 4.470 4.350 0.000 0.000 0.271 73 T C -0.018 174.689 174.700 0.012 0.000 1.005 73 T CA -0.441 61.675 62.100 0.026 0.000 0.902 73 T CB -0.042 68.853 68.868 0.045 0.000 1.102 73 T HN 0.016 nan 8.240 nan 0.000 0.548 74 D N 1.428 121.820 120.400 -0.014 0.000 2.411 74 D HA 0.197 4.837 4.640 0.000 0.000 0.225 74 D C 1.007 177.327 176.300 0.033 0.000 1.156 74 D CA -0.863 53.162 54.000 0.043 0.000 0.874 74 D CB 0.841 41.683 40.800 0.070 0.000 1.034 74 D HN 0.058 nan 8.370 nan 0.000 0.502 75 L N 4.520 125.766 121.223 0.039 0.000 2.456 75 L HA -0.003 4.337 4.340 0.000 0.000 0.224 75 L C 1.617 178.490 176.870 0.006 0.000 1.148 75 L CA 1.035 55.885 54.840 0.017 0.000 0.825 75 L CB -0.800 41.271 42.059 0.020 0.000 0.937 75 L HN 0.500 nan 8.230 nan 0.000 0.450 76 N N -0.933 117.783 118.700 0.027 0.000 2.062 76 N HA -0.221 4.519 4.740 0.000 0.000 0.191 76 N C 2.076 177.513 175.510 -0.122 0.000 1.042 76 N CA 1.820 54.873 53.050 0.005 0.000 0.845 76 N CB -0.663 37.874 38.487 0.084 0.000 1.024 76 N HN 0.504 nan 8.380 nan 0.000 0.424 77 C N 0.979 120.171 119.300 -0.181 0.000 2.446 77 C HA 0.109 4.569 4.460 0.000 0.000 0.277 77 C C 2.953 177.823 174.990 -0.200 0.000 1.275 77 C CA 0.225 58.991 59.018 -0.420 0.000 1.727 77 C CB -1.396 26.209 27.740 -0.225 0.000 2.010 77 C HN 0.503 nan 8.230 nan 0.000 0.486 78 L N 0.740 121.906 121.223 -0.095 0.000 2.079 78 L HA -0.140 4.201 4.340 0.000 0.000 0.210 78 L C 2.789 179.639 176.870 -0.035 0.000 1.081 78 L CA 1.894 56.699 54.840 -0.057 0.000 0.752 78 L CB -0.635 41.403 42.059 -0.034 0.000 0.896 78 L HN 0.369 nan 8.230 nan 0.000 0.433 79 S N -0.769 114.913 115.700 -0.029 0.000 2.387 79 S HA -0.114 4.356 4.470 0.000 0.000 0.226 79 S C 2.026 176.661 174.600 0.059 0.000 1.026 79 S CA 0.897 59.103 58.200 0.009 0.000 0.972 79 S CB -0.073 63.126 63.200 -0.002 0.000 0.814 79 S HN 0.151 nan 8.310 nan 0.000 0.477 80 V N 1.540 121.466 119.914 0.020 0.000 2.295 80 V HA -0.145 3.975 4.120 0.000 0.000 0.246 80 V C 2.322 178.550 176.094 0.223 0.000 1.049 80 V CA 1.448 63.836 62.300 0.146 0.000 1.024 80 V CB -0.701 31.104 31.823 -0.030 0.000 0.648 80 V HN 0.326 nan 8.190 nan 0.000 0.447 81 V N -0.258 119.700 119.914 0.072 0.000 2.287 81 V HA -0.305 3.815 4.120 0.000 0.000 0.248 81 V C 2.524 178.636 176.094 0.031 0.000 1.053 81 V CA 2.300 64.627 62.300 0.045 0.000 1.027 81 V CB -0.695 31.108 31.823 -0.033 0.000 0.646 81 V HN 0.564 nan 8.190 nan 0.000 0.447 82 Q N -0.831 118.986 119.800 0.028 0.000 2.084 82 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 82 Q C 2.218 178.247 176.000 0.049 0.000 0.978 82 Q CA 2.214 58.024 55.803 0.012 0.000 0.844 82 Q CB -0.342 28.405 28.738 0.015 0.000 0.898 82 Q HN 0.756 nan 8.270 nan 0.000 0.426 83 Y N 0.513 120.799 120.300 -0.024 0.000 2.200 83 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 83 Y C 2.149 177.953 175.900 -0.161 0.000 1.137 83 Y CA 1.735 59.801 58.100 -0.057 0.000 1.163 83 Y CB -0.453 38.016 38.460 0.015 0.000 0.988 83 Y HN 0.182 nan 8.280 nan 0.000 0.518 84 A N -0.793 121.995 122.820 -0.054 0.000 1.877 84 A HA -0.131 4.189 4.320 0.000 0.000 0.216 84 A C 2.325 179.779 177.584 -0.218 0.000 1.186 84 A CA 2.097 53.993 52.037 -0.234 0.000 0.620 84 A CB -1.263 17.757 19.000 0.033 0.000 0.822 84 A HN 0.310 nan 8.150 nan 0.000 0.443 85 V N 0.446 120.275 119.914 -0.141 0.000 2.283 85 V HA -0.165 3.956 4.120 0.000 0.000 0.243 85 V C 1.993 177.986 176.094 -0.168 0.000 1.039 85 V CA 2.243 64.450 62.300 -0.155 0.000 1.016 85 V CB -0.703 31.028 31.823 -0.154 0.000 0.650 85 V HN 0.494 nan 8.190 nan 0.000 0.449 86 D N -0.541 119.766 120.400 -0.155 0.000 2.249 86 D HA -0.018 4.622 4.640 0.000 0.000 0.205 86 D C 1.895 178.083 176.300 -0.187 0.000 0.962 86 D CA 0.879 54.794 54.000 -0.142 0.000 0.860 86 D CB 0.298 41.041 40.800 -0.096 0.000 0.955 86 D HN 0.364 nan 8.370 nan 0.000 0.505 87 V N 0.224 119.957 119.914 -0.301 0.000 2.690 87 V HA 0.054 4.175 4.120 0.000 0.000 0.240 87 V C 2.363 178.182 176.094 -0.457 0.000 1.078 87 V CA 0.376 62.431 62.300 -0.408 0.000 1.102 87 V CB -0.048 31.384 31.823 -0.652 0.000 0.800 87 V HN 0.076 nan 8.190 nan 0.000 0.479 88 L N -0.400 120.479 121.223 -0.573 0.000 2.270 88 L HA 0.120 4.460 4.340 0.000 0.000 0.210 88 L C 0.849 177.549 176.870 -0.283 0.000 1.104 88 L CA 0.749 55.317 54.840 -0.454 0.000 0.804 88 L CB -0.365 41.360 42.059 -0.557 0.000 0.937 88 L HN 0.433 nan 8.230 nan 0.000 0.450 89 E N 0.181 120.227 120.200 -0.256 0.000 2.442 89 E HA -0.156 4.194 4.350 0.000 0.000 0.256 89 E C 0.038 176.534 176.600 -0.174 0.000 1.095 89 E CA 0.211 56.500 56.400 -0.186 0.000 0.747 89 E CB -1.789 27.820 29.700 -0.153 0.000 1.310 89 E HN 0.384 nan 8.360 nan 0.000 0.396 90 V N -2.113 117.695 119.914 -0.177 0.000 3.032 90 V HA -0.071 4.049 4.120 0.000 0.000 0.307 90 V C 1.299 177.278 176.094 -0.192 0.000 1.097 90 V CA 0.688 62.892 62.300 -0.159 0.000 1.191 90 V CB 0.982 32.755 31.823 -0.082 0.000 0.964 90 V HN 0.268 nan 8.190 nan 0.000 0.494 91 E N 1.023 121.059 120.200 -0.272 0.000 2.276 91 E HA 0.160 4.510 4.350 0.000 0.000 0.193 91 E C 0.029 176.276 176.600 -0.588 0.000 0.983 91 E CA 0.473 56.632 56.400 -0.402 0.000 0.861 91 E CB 0.189 29.629 29.700 -0.434 0.000 0.817 91 E HN 0.841 nan 8.360 nan 0.000 0.485 92 H N -0.418 118.576 119.070 -0.126 0.000 2.717 92 H HA 0.444 5.000 4.556 0.000 0.000 0.366 92 H C -0.693 174.692 175.328 0.095 0.000 1.132 92 H CA -0.606 55.471 56.048 0.048 0.000 1.180 92 H CB 1.906 31.785 29.762 0.195 0.000 1.678 92 H HN -0.081 nan 8.280 nan 0.000 0.537 93 I N 4.022 124.707 120.570 0.191 0.000 2.466 93 I HA 0.315 4.485 4.170 0.000 0.000 0.289 93 I C -0.286 175.842 176.117 0.020 0.000 1.026 93 I CA -0.485 60.872 61.300 0.095 0.000 1.078 93 I CB 1.877 39.878 38.000 0.001 0.000 1.249 93 I HN 0.271 nan 8.210 nan 0.000 0.429 94 I N 6.876 127.376 120.570 -0.115 0.000 2.406 94 I HA 0.441 4.611 4.170 0.000 0.000 0.290 94 I C -0.370 175.424 176.117 -0.539 0.000 0.999 94 I CA -0.536 60.483 61.300 -0.467 0.000 1.124 94 I CB 1.938 39.428 38.000 -0.850 0.000 1.289 94 I HN 0.361 nan 8.210 nan 0.000 0.441 95 I N 5.815 126.130 120.570 -0.424 0.000 2.312 95 I HA 0.270 4.440 4.170 0.000 0.000 0.290 95 I C -0.504 175.410 176.117 -0.339 0.000 1.008 95 I CA -0.355 60.758 61.300 -0.312 0.000 1.226 95 I CB 1.491 39.411 38.000 -0.132 0.000 1.371 95 I HN 0.568 nan 8.210 nan 0.000 0.468 96 C N 6.073 125.130 119.300 -0.406 0.000 2.340 96 C HA 0.816 5.277 4.460 0.000 0.000 0.323 96 C C 0.680 175.690 174.990 0.033 0.000 1.260 96 C CA -0.134 58.779 59.018 -0.175 0.000 1.464 96 C CB -0.006 27.552 27.740 -0.303 0.000 2.156 96 C HN 0.951 nan 8.230 nan 0.000 0.476 97 G N 3.140 111.962 108.800 0.036 0.000 2.705 97 G HA2 0.778 4.738 3.960 0.000 0.000 0.299 97 G HA3 0.778 4.738 3.960 0.000 0.000 0.299 97 G C -1.235 173.599 174.900 -0.110 0.000 1.315 97 G CA -0.441 44.665 45.100 0.009 0.000 1.045 97 G HN 1.040 nan 8.290 nan 0.000 0.517 98 H N -2.934 115.868 119.070 -0.447 0.000 3.029 98 H HA 0.477 5.033 4.556 0.000 0.000 0.358 98 H C -1.717 173.296 175.328 -0.524 0.000 1.129 98 H CA -1.126 54.472 56.048 -0.749 0.000 1.230 98 H CB 0.834 30.044 29.762 -0.921 0.000 1.827 98 H HN 0.460 nan 8.280 nan 0.000 0.530 99 Y N 1.761 121.887 120.300 -0.290 0.000 2.526 99 Y HA 0.326 4.876 4.550 0.000 0.000 0.330 99 Y C 1.686 177.428 175.900 -0.264 0.000 1.156 99 Y CA 1.244 59.206 58.100 -0.229 0.000 1.419 99 Y CB 1.030 39.420 38.460 -0.117 0.000 1.250 99 Y HN 1.180 nan 8.280 nan 0.000 0.540 100 G N 0.672 109.414 108.800 -0.096 0.000 2.176 100 G HA2 -0.330 3.630 3.960 0.000 0.000 0.232 100 G HA3 -0.330 3.630 3.960 0.000 0.000 0.232 100 G C 0.233 175.013 174.900 -0.199 0.000 0.986 100 G CA -0.459 44.579 45.100 -0.103 0.000 0.643 100 G HN 0.926 nan 8.290 nan 0.000 0.522 101 C N 2.141 121.153 119.300 -0.479 0.000 2.419 101 C HA 0.444 4.904 4.460 0.000 0.000 0.398 101 C C 2.402 177.304 174.990 -0.147 0.000 1.498 101 C CA 1.102 59.829 59.018 -0.486 0.000 1.494 101 C CB -0.352 27.015 27.740 -0.622 0.000 2.485 101 C HN 1.161 nan 8.230 nan 0.000 0.608 102 G N 4.744 113.524 108.800 -0.033 0.000 2.432 102 G HA2 -0.019 3.941 3.960 0.000 0.000 0.219 102 G HA3 -0.019 3.941 3.960 0.000 0.000 0.219 102 G C 1.526 176.415 174.900 -0.019 0.000 1.135 102 G CA 1.014 46.105 45.100 -0.016 0.000 0.767 102 G HN 1.109 nan 8.290 nan 0.000 0.550 103 G N 0.618 109.420 108.800 0.004 0.000 2.433 103 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 103 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 103 G C 1.790 176.683 174.900 -0.011 0.000 1.186 103 G CA 1.273 46.388 45.100 0.025 0.000 0.779 103 G HN 0.295 nan 8.290 nan 0.000 0.543 104 V N 0.673 120.562 119.914 -0.040 0.000 2.332 104 V HA -0.285 3.835 4.120 0.000 0.000 0.248 104 V C 2.783 178.810 176.094 -0.112 0.000 1.055 104 V CA 2.392 64.651 62.300 -0.068 0.000 1.038 104 V CB -0.597 31.179 31.823 -0.078 0.000 0.651 104 V HN 0.497 nan 8.190 nan 0.000 0.450 105 Q N -0.436 119.303 119.800 -0.103 0.000 2.119 105 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 105 Q C 2.244 178.168 176.000 -0.127 0.000 0.972 105 Q CA 1.683 57.415 55.803 -0.117 0.000 0.847 105 Q CB -0.220 28.470 28.738 -0.080 0.000 0.903 105 Q HN 0.661 nan 8.270 nan 0.000 0.433 106 A N 0.375 123.142 122.820 -0.089 0.000 1.969 106 A HA -0.028 4.292 4.320 0.000 0.000 0.218 106 A C 2.180 179.697 177.584 -0.111 0.000 1.169 106 A CA 1.315 53.305 52.037 -0.078 0.000 0.635 106 A CB -0.623 18.355 19.000 -0.037 0.000 0.810 106 A HN 0.508 nan 8.150 nan 0.000 0.445 107 A N -0.513 122.229 122.820 -0.130 0.000 1.930 107 A HA 0.061 4.381 4.320 0.000 0.000 0.217 107 A C 2.197 179.592 177.584 -0.315 0.000 1.175 107 A CA 1.790 53.722 52.037 -0.174 0.000 0.627 107 A CB -0.685 18.227 19.000 -0.146 0.000 0.815 107 A HN 0.324 nan 8.150 nan 0.000 0.443 108 V N -0.318 119.348 119.914 -0.413 0.000 2.249 108 V HA -0.192 3.928 4.120 0.000 0.000 0.239 108 V C 2.297 178.158 176.094 -0.388 0.000 1.038 108 V CA 1.956 63.867 62.300 -0.647 0.000 1.005 108 V CB -1.025 30.317 31.823 -0.801 0.000 0.646 108 V HN 0.604 nan 8.190 nan 0.000 0.455 109 E N 0.263 120.309 120.200 -0.256 0.000 2.171 109 E HA -0.272 4.078 4.350 0.000 0.000 0.197 109 E C 0.935 177.465 176.600 -0.116 0.000 0.997 109 E CA 1.042 57.353 56.400 -0.149 0.000 0.810 109 E CB -0.247 29.390 29.700 -0.104 0.000 0.738 109 E HN 0.622 nan 8.360 nan 0.000 0.467 110 N N 0.264 118.885 118.700 -0.131 0.000 2.714 110 N HA -0.119 4.621 4.740 0.000 0.000 0.253 110 N C -2.494 172.985 175.510 -0.052 0.000 1.024 110 N CA 0.435 53.429 53.050 -0.093 0.000 0.726 110 N CB -0.351 38.081 38.487 -0.093 0.000 0.908 110 N HN 0.145 nan 8.380 nan 0.000 0.542 111 P HA 0.102 nan 4.420 nan 0.000 0.275 111 P C -0.728 176.561 177.300 -0.019 0.000 1.266 111 P CA -0.016 63.068 63.100 -0.027 0.000 0.793 111 P CB 0.477 32.161 31.700 -0.026 0.000 1.074 112 E N 0.467 120.660 120.200 -0.011 0.000 1.856 112 E HA 0.137 4.487 4.350 0.000 0.000 0.263 112 E C 0.716 177.312 176.600 -0.005 0.000 1.137 112 E CA -0.127 56.269 56.400 -0.006 0.000 1.007 112 E CB -0.299 29.399 29.700 -0.002 0.000 1.117 112 E HN 0.331 nan 8.360 nan 0.000 0.438 113 L N 1.261 122.481 121.223 -0.005 0.000 2.446 113 L HA 0.170 4.510 4.340 0.000 0.000 0.219 113 L C 1.230 178.099 176.870 -0.001 0.000 1.116 113 L CA 0.400 55.237 54.840 -0.005 0.000 0.844 113 L CB -0.277 41.779 42.059 -0.005 0.000 0.970 113 L HN 0.680 nan 8.230 nan 0.000 0.457 114 G N -0.005 108.797 108.800 0.003 0.000 2.418 114 G HA2 -0.282 3.678 3.960 0.000 0.000 0.206 114 G HA3 -0.282 3.678 3.960 0.000 0.000 0.206 114 G C 0.127 175.036 174.900 0.014 0.000 1.202 114 G CA -0.130 44.974 45.100 0.006 0.000 1.061 114 G HN -0.062 nan 8.290 nan 0.000 0.563 115 L N 0.320 121.551 121.223 0.013 0.000 2.034 115 L HA -0.093 4.247 4.340 0.000 0.000 0.217 115 L C 2.721 179.618 176.870 0.045 0.000 1.077 115 L CA 3.344 58.199 54.840 0.024 0.000 0.769 115 L CB -0.676 41.390 42.059 0.011 0.000 0.890 115 L HN 0.927 nan 8.230 nan 0.000 0.435 116 I N -0.061 120.527 120.570 0.031 0.000 2.423 116 I HA -0.329 3.842 4.170 0.000 0.000 0.254 116 I C 2.027 178.210 176.117 0.111 0.000 1.151 116 I CA 1.643 62.977 61.300 0.057 0.000 1.421 116 I CB -0.701 37.307 38.000 0.013 0.000 1.079 116 I HN 0.451 nan 8.210 nan 0.000 0.431 117 N N 0.392 119.133 118.700 0.067 0.000 2.364 117 N HA -0.174 4.566 4.740 0.000 0.000 0.183 117 N C 1.501 177.051 175.510 0.066 0.000 1.022 117 N CA 0.999 54.081 53.050 0.053 0.000 0.883 117 N CB -0.195 38.304 38.487 0.020 0.000 0.965 117 N HN 0.466 nan 8.380 nan 0.000 0.438 118 N N 0.208 118.966 118.700 0.096 0.000 2.106 118 N HA -0.182 4.558 4.740 0.000 0.000 0.188 118 N C 1.369 176.965 175.510 0.144 0.000 1.029 118 N CA 0.764 53.868 53.050 0.090 0.000 0.848 118 N CB -0.415 38.137 38.487 0.108 0.000 1.007 118 N HN 0.466 nan 8.380 nan 0.000 0.423 119 W N 2.348 123.675 121.300 0.045 0.000 2.363 119 W HA -0.050 4.610 4.660 -0.000 0.000 0.296 119 W C 1.470 178.058 176.519 0.116 0.000 1.212 119 W CA 0.717 58.136 57.345 0.123 0.000 1.260 119 W CB -0.147 29.360 29.460 0.078 0.000 1.131 119 W HN 0.025 nan 8.180 nan 0.000 0.530 120 L N 0.554 121.919 121.223 0.238 0.000 2.376 120 L HA -0.188 4.152 4.340 0.000 0.000 0.219 120 L C 2.391 179.246 176.870 -0.025 0.000 1.133 120 L CA 0.376 55.276 54.840 0.100 0.000 0.816 120 L CB -0.801 41.306 42.059 0.080 0.000 0.933 120 L HN -0.063 nan 8.230 nan 0.000 0.449 121 L N -0.873 120.302 121.223 -0.080 0.000 2.265 121 L HA -0.209 4.131 4.340 0.000 0.000 0.215 121 L C 2.562 179.309 176.870 -0.206 0.000 1.117 121 L CA 0.714 55.458 54.840 -0.160 0.000 0.782 121 L CB -0.682 41.261 42.059 -0.192 0.000 0.914 121 L HN 0.391 nan 8.230 nan 0.000 0.441 122 H N -0.431 118.560 119.070 -0.132 0.000 2.457 122 H HA -0.031 4.525 4.556 0.000 0.000 0.294 122 H C 2.286 177.551 175.328 -0.105 0.000 1.064 122 H CA 1.306 57.260 56.048 -0.155 0.000 1.330 122 H CB 0.280 29.864 29.762 -0.297 0.000 1.395 122 H HN 0.410 nan 8.280 nan 0.000 0.541 123 I N 0.080 120.653 120.570 0.005 0.000 2.584 123 I HA -0.120 4.050 4.170 0.000 0.000 0.255 123 I C 2.442 178.557 176.117 -0.002 0.000 1.145 123 I CA 0.474 61.780 61.300 0.011 0.000 1.462 123 I CB -0.040 37.958 38.000 -0.004 0.000 1.102 123 I HN 0.028 nan 8.210 nan 0.000 0.433 124 R N 0.798 121.244 120.500 -0.091 0.000 2.148 124 R HA -0.139 4.202 4.340 0.000 0.000 0.227 124 R C 1.620 177.815 176.300 -0.174 0.000 1.103 124 R CA 1.157 57.133 56.100 -0.207 0.000 0.983 124 R CB -0.224 29.885 30.300 -0.317 0.000 0.874 124 R HN 0.346 nan 8.270 nan 0.000 0.451 125 D N 0.657 121.030 120.400 -0.044 0.000 2.144 125 D HA -0.126 4.514 4.640 0.000 0.000 0.199 125 D C 1.839 178.217 176.300 0.131 0.000 0.984 125 D CA 1.079 55.115 54.000 0.062 0.000 0.834 125 D CB -0.012 40.827 40.800 0.065 0.000 0.955 125 D HN 0.263 nan 8.370 nan 0.000 0.465 126 I N 0.063 120.721 120.570 0.146 0.000 2.286 126 I HA -0.172 3.998 4.170 0.000 0.000 0.245 126 I C 2.557 178.859 176.117 0.309 0.000 1.104 126 I CA 0.519 61.964 61.300 0.242 0.000 1.397 126 I CB -0.216 37.927 38.000 0.237 0.000 1.072 126 I HN 0.172 nan 8.210 nan 0.000 0.417 127 W N 2.266 123.583 121.300 0.027 0.000 2.318 127 W HA -0.281 4.379 4.660 0.000 0.000 0.313 127 W C 2.164 178.780 176.519 0.162 0.000 1.221 127 W CA 1.801 59.158 57.345 0.018 0.000 1.266 127 W CB -0.484 28.875 29.460 -0.168 0.000 1.150 127 W HN 0.087 nan 8.180 nan 0.000 0.496 128 F N 0.622 120.656 119.950 0.141 0.000 2.128 128 F HA -0.195 4.332 4.527 0.000 0.000 0.295 128 F C 2.671 178.427 175.800 -0.074 0.000 1.100 128 F CA 1.369 59.363 58.000 -0.009 0.000 1.260 128 F CB -0.698 38.344 39.000 0.070 0.000 1.009 128 F HN -0.231 nan 8.300 nan 0.000 0.476 129 K N 0.074 120.561 120.400 0.145 0.000 2.127 129 K HA -0.223 4.097 4.320 0.000 0.000 0.208 129 K C 0.825 177.262 176.600 -0.271 0.000 1.047 129 K CA 1.594 57.825 56.287 -0.094 0.000 0.927 129 K CB -0.238 32.154 32.500 -0.178 0.000 0.716 129 K HN 0.338 nan 8.250 nan 0.000 0.450 130 H N -0.098 118.975 119.070 0.004 0.000 2.503 130 H HA 0.103 4.659 4.556 0.000 0.000 0.296 130 H C 1.339 176.578 175.328 -0.148 0.000 1.097 130 H CA 0.486 56.501 56.048 -0.056 0.000 1.055 130 H CB 0.641 30.378 29.762 -0.042 0.000 1.580 130 H HN 0.326 nan 8.280 nan 0.000 0.546 131 S N -0.522 115.124 115.700 -0.090 0.000 2.419 131 S HA -0.145 4.325 4.470 0.000 0.000 0.235 131 S C 2.020 176.533 174.600 -0.145 0.000 1.019 131 S CA 1.185 59.270 58.200 -0.191 0.000 0.982 131 S CB 0.031 63.149 63.200 -0.136 0.000 0.789 131 S HN 0.166 nan 8.310 nan 0.000 0.490 132 S N 1.642 117.292 115.700 -0.083 0.000 2.377 132 S HA 0.137 4.607 4.470 0.000 0.000 0.223 132 S C 1.690 176.257 174.600 -0.054 0.000 1.030 132 S CA 0.889 59.052 58.200 -0.062 0.000 0.970 132 S CB -0.500 62.674 63.200 -0.042 0.000 0.830 132 S HN 0.448 nan 8.310 nan 0.000 0.473 133 L N 1.910 123.113 121.223 -0.033 0.000 2.056 133 L HA 0.114 4.455 4.340 0.000 0.000 0.207 133 L C 1.833 178.665 176.870 -0.063 0.000 1.078 133 L CA 1.617 56.438 54.840 -0.031 0.000 0.749 133 L CB -0.667 41.393 42.059 0.001 0.000 0.901 133 L HN 0.261 nan 8.230 nan 0.000 0.433 134 L N -0.868 120.285 121.223 -0.118 0.000 2.156 134 L HA -0.012 4.328 4.340 0.000 0.000 0.208 134 L C 2.431 179.212 176.870 -0.147 0.000 1.095 134 L CA 0.965 55.699 54.840 -0.176 0.000 0.770 134 L CB -1.138 40.667 42.059 -0.423 0.000 0.914 134 L HN 0.433 nan 8.230 nan 0.000 0.439 135 G N -0.585 108.129 108.800 -0.143 0.000 2.448 135 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 135 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 135 G C 0.704 175.576 174.900 -0.045 0.000 1.135 135 G CA 0.049 45.096 45.100 -0.087 0.000 0.784 135 G HN 0.335 nan 8.290 nan 0.000 0.543 139 Q N 1.804 121.634 119.800 0.049 0.000 2.118 139 Q HA -0.230 4.110 4.340 0.000 0.000 0.211 139 Q C 1.213 177.259 176.000 0.076 0.000 0.998 139 Q CA 2.317 58.165 55.803 0.075 0.000 0.872 139 Q CB 0.225 29.005 28.738 0.070 0.000 0.925 139 Q HN 0.552 nan 8.270 nan 0.000 0.414 140 E N -0.202 120.028 120.200 0.050 0.000 2.461 140 E HA -0.145 4.205 4.350 0.000 0.000 0.196 140 E C 0.881 177.503 176.600 0.037 0.000 1.129 140 E CA 0.532 56.957 56.400 0.041 0.000 0.902 140 E CB 0.228 29.944 29.700 0.026 0.000 0.963 140 E HN 0.221 nan 8.360 nan 0.000 0.503 141 R N 0.180 120.708 120.500 0.047 0.000 2.517 141 R HA 0.282 4.622 4.340 0.000 0.000 0.265 141 R C 1.801 178.144 176.300 0.070 0.000 0.921 141 R CA 0.137 56.258 56.100 0.034 0.000 1.054 141 R CB 0.266 30.575 30.300 0.016 0.000 1.340 141 R HN 0.011 nan 8.270 nan 0.000 0.551 142 R N 0.012 120.583 120.500 0.118 0.000 2.081 142 R HA -0.023 4.317 4.340 0.000 0.000 0.235 142 R C 1.703 178.154 176.300 0.252 0.000 1.131 142 R CA 1.635 57.859 56.100 0.206 0.000 0.960 142 R CB -0.389 30.108 30.300 0.328 0.000 0.856 142 R HN 0.158 nan 8.270 nan 0.000 0.436 143 L N 0.588 121.916 121.223 0.175 0.000 2.046 143 L HA -0.201 4.140 4.340 0.000 0.000 0.208 143 L C 1.629 178.575 176.870 0.127 0.000 1.077 143 L CA 1.301 56.211 54.840 0.117 0.000 0.747 143 L CB -0.471 41.611 42.059 0.038 0.000 0.896 143 L HN 0.143 nan 8.230 nan 0.000 0.432 144 D N -0.727 119.751 120.400 0.131 0.000 2.144 144 D HA -0.143 4.497 4.640 0.000 0.000 0.199 144 D C 2.168 178.607 176.300 0.231 0.000 0.984 144 D CA 1.387 55.518 54.000 0.218 0.000 0.834 144 D CB -0.103 40.712 40.800 0.026 0.000 0.955 144 D HN 0.203 nan 8.370 nan 0.000 0.465 145 T N 0.677 115.317 114.554 0.143 0.000 2.737 145 T HA -0.112 4.238 4.350 0.000 0.000 0.265 145 T C 1.835 176.600 174.700 0.108 0.000 1.038 145 T CA 0.468 62.633 62.100 0.109 0.000 1.144 145 T CB -0.361 68.547 68.868 0.066 0.000 0.866 145 T HN 0.036 nan 8.240 nan 0.000 0.434 146 L N 1.300 122.617 121.223 0.158 0.000 2.042 146 L HA -0.085 4.255 4.340 0.000 0.000 0.210 146 L C 2.685 179.613 176.870 0.097 0.000 1.076 146 L CA 1.485 56.428 54.840 0.173 0.000 0.749 146 L CB -1.155 41.079 42.059 0.291 0.000 0.893 146 L HN 0.449 nan 8.230 nan 0.000 0.432 147 C N -0.101 119.247 119.300 0.081 0.000 2.403 147 C HA -0.190 4.270 4.460 0.000 0.000 0.277 147 C C 2.581 177.567 174.990 -0.007 0.000 1.248 147 C CA 1.549 60.569 59.018 0.003 0.000 1.762 147 C CB -0.902 26.817 27.740 -0.034 0.000 2.014 147 C HN 0.682 nan 8.230 nan 0.000 0.486 148 E N 0.106 120.339 120.200 0.056 0.000 2.076 148 E HA -0.080 4.270 4.350 0.000 0.000 0.190 148 E C 2.210 178.824 176.600 0.025 0.000 0.979 148 E CA 1.038 57.469 56.400 0.052 0.000 0.807 148 E CB -0.253 29.513 29.700 0.109 0.000 0.761 148 E HN 0.643 nan 8.360 nan 0.000 0.454 149 L N 1.461 122.681 121.223 -0.005 0.000 2.042 149 L HA -0.242 4.098 4.340 0.000 0.000 0.210 149 L C 2.474 179.363 176.870 0.033 0.000 1.076 149 L CA 1.215 56.017 54.840 -0.062 0.000 0.749 149 L CB -0.586 41.378 42.059 -0.158 0.000 0.893 149 L HN 0.180 nan 8.230 nan 0.000 0.432 150 N N -0.078 118.652 118.700 0.050 0.000 2.025 150 N HA -0.134 4.606 4.740 0.000 0.000 0.194 150 N C 0.858 176.400 175.510 0.053 0.000 1.044 150 N CA 0.806 53.892 53.050 0.059 0.000 0.851 150 N CB -0.253 38.258 38.487 0.039 0.000 1.036 150 N HN -0.036 nan 8.380 nan 0.000 0.422 154 Q N 1.173 121.019 119.800 0.078 0.000 2.079 154 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 154 Q C 2.356 178.376 176.000 0.032 0.000 0.974 154 Q CA 1.296 57.109 55.803 0.017 0.000 0.840 154 Q CB -0.459 28.276 28.738 -0.004 0.000 0.898 154 Q HN 0.129 nan 8.270 nan 0.000 0.430 155 V N 0.617 120.573 119.914 0.070 0.000 2.332 155 V HA -0.275 3.845 4.120 0.000 0.000 0.248 155 V C 2.104 178.253 176.094 0.093 0.000 1.055 155 V CA 1.848 64.191 62.300 0.071 0.000 1.038 155 V CB -0.741 31.147 31.823 0.109 0.000 0.651 155 V HN 0.251 nan 8.190 nan 0.000 0.450 156 Y N 1.822 122.091 120.300 -0.051 0.000 2.145 156 Y HA -0.217 4.334 4.550 0.000 0.000 0.286 156 Y C 2.535 178.364 175.900 -0.118 0.000 1.145 156 Y CA 1.822 59.812 58.100 -0.182 0.000 1.148 156 Y CB -0.520 37.715 38.460 -0.374 0.000 0.981 156 Y HN 0.313 nan 8.280 nan 0.000 0.507 157 N N 0.223 118.944 118.700 0.034 0.000 2.104 157 N HA -0.188 4.552 4.740 0.000 0.000 0.190 157 N C 1.900 177.399 175.510 -0.019 0.000 1.024 157 N CA 1.487 54.555 53.050 0.030 0.000 0.853 157 N CB -0.888 37.544 38.487 -0.092 0.000 1.008 157 N HN 0.413 nan 8.380 nan 0.000 0.424 158 L N 0.836 122.023 121.223 -0.061 0.000 2.046 158 L HA 0.022 4.362 4.340 0.000 0.000 0.208 158 L C 2.002 178.767 176.870 -0.175 0.000 1.077 158 L CA 1.857 56.636 54.840 -0.101 0.000 0.747 158 L CB -1.110 40.895 42.059 -0.090 0.000 0.896 158 L HN 0.163 nan 8.230 nan 0.000 0.432 159 G N -2.033 106.656 108.800 -0.185 0.000 2.422 159 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 159 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 159 G C 1.357 176.116 174.900 -0.234 0.000 1.140 159 G CA 0.704 45.678 45.100 -0.210 0.000 0.775 159 G HN 0.556 nan 8.290 nan 0.000 0.545 160 H N 0.710 119.678 119.070 -0.171 0.000 2.548 160 H HA 0.100 4.656 4.556 0.000 0.000 0.268 160 H C 1.820 177.063 175.328 -0.142 0.000 0.975 160 H CA 0.532 56.471 56.048 -0.182 0.000 1.195 160 H CB -0.180 29.409 29.762 -0.288 0.000 1.397 160 H HN 0.418 nan 8.280 nan 0.000 0.572 161 S N 0.932 116.613 115.700 -0.032 0.000 2.568 161 S HA -0.039 4.432 4.470 0.000 0.000 0.282 161 S C 1.815 176.363 174.600 -0.085 0.000 1.338 161 S CA 0.187 58.355 58.200 -0.054 0.000 1.045 161 S CB 1.195 64.350 63.200 -0.075 0.000 0.873 161 S HN 0.438 nan 8.310 nan 0.000 0.516 162 T N 1.646 116.159 114.554 -0.069 0.000 2.849 162 T HA -0.058 4.292 4.350 0.000 0.000 0.270 162 T C 1.144 175.787 174.700 -0.095 0.000 1.066 162 T CA 0.832 62.891 62.100 -0.068 0.000 1.130 162 T CB -0.884 67.953 68.868 -0.052 0.000 0.864 162 T HN 0.622 nan 8.240 nan 0.000 0.481 166 S N 2.002 117.666 115.700 -0.061 0.000 2.355 166 S HA -0.049 4.421 4.470 0.000 0.000 0.222 166 S C 1.890 176.466 174.600 -0.040 0.000 1.031 166 S CA 1.504 59.680 58.200 -0.040 0.000 0.993 166 S CB -0.181 62.985 63.200 -0.057 0.000 0.859 166 S HN 0.495 nan 8.310 nan 0.000 0.453 167 A N 1.303 124.050 122.820 -0.121 0.000 1.883 167 A HA -0.145 4.175 4.320 0.000 0.000 0.217 167 A C 1.882 179.481 177.584 0.024 0.000 1.186 167 A CA 1.450 53.414 52.037 -0.121 0.000 0.624 167 A CB -0.924 17.912 19.000 -0.274 0.000 0.822 167 A HN 0.636 nan 8.150 nan 0.000 0.444 168 W N 0.096 121.367 121.300 -0.049 0.000 2.388 168 W HA -0.039 4.622 4.660 0.000 0.000 0.294 168 W C 2.279 178.777 176.519 -0.035 0.000 1.212 168 W CA 1.175 58.493 57.345 -0.045 0.000 1.271 168 W CB -0.659 28.774 29.460 -0.045 0.000 1.126 168 W HN 0.448 nan 8.180 nan 0.000 0.535 169 K N 0.723 121.239 120.400 0.193 0.000 2.097 169 K HA -0.129 4.191 4.320 0.000 0.000 0.205 169 K C 1.975 178.614 176.600 0.065 0.000 1.050 169 K CA 1.160 57.509 56.287 0.103 0.000 0.938 169 K CB -0.148 32.392 32.500 0.068 0.000 0.718 169 K HN -0.018 nan 8.250 nan 0.000 0.442 170 R N -0.808 119.723 120.500 0.052 0.000 2.285 170 R HA -0.025 4.315 4.340 0.000 0.000 0.213 170 R C 1.100 177.420 176.300 0.033 0.000 1.068 170 R CA 0.763 56.879 56.100 0.027 0.000 1.004 170 R CB 0.043 30.346 30.300 0.005 0.000 0.873 170 R HN 0.544 nan 8.270 nan 0.000 0.467 171 G N 1.039 109.876 108.800 0.063 0.000 2.157 171 G HA2 -0.341 3.619 3.960 0.000 0.000 0.248 171 G HA3 -0.341 3.619 3.960 0.000 0.000 0.248 171 G C 0.022 174.956 174.900 0.056 0.000 0.979 171 G CA 0.059 45.191 45.100 0.053 0.000 0.650 171 G HN 0.439 nan 8.290 nan 0.000 0.529 172 Q N 0.672 120.510 119.800 0.063 0.000 2.330 172 Q HA 0.342 4.683 4.340 0.000 0.000 0.279 172 Q C 0.170 176.221 176.000 0.084 0.000 1.024 172 Q CA 0.155 55.980 55.803 0.037 0.000 0.900 172 Q CB 0.247 28.981 28.738 -0.006 0.000 1.221 172 Q HN 0.406 nan 8.270 nan 0.000 0.396 173 K N 3.092 123.509 120.400 0.028 0.000 2.292 173 K HA 0.278 4.598 4.320 0.000 0.000 0.290 173 K C -1.233 175.360 176.600 -0.012 0.000 1.083 173 K CA -0.254 56.047 56.287 0.022 0.000 0.918 173 K CB 0.743 33.228 32.500 -0.025 0.000 1.089 173 K HN 0.287 nan 8.250 nan 0.000 0.473 174 V N 2.255 122.226 119.914 0.095 0.000 2.686 174 V HA 0.309 4.429 4.120 0.000 0.000 0.306 174 V C -0.457 175.730 176.094 0.154 0.000 1.065 174 V CA -0.927 61.387 62.300 0.024 0.000 0.894 174 V CB 2.284 34.082 31.823 -0.042 0.000 1.004 174 V HN 0.665 nan 8.190 nan 0.000 0.424 175 T N 5.640 120.175 114.554 -0.032 0.000 2.824 175 T HA 0.690 5.041 4.350 0.000 0.000 0.282 175 T C -0.355 174.258 174.700 -0.145 0.000 0.993 175 T CA -0.287 61.804 62.100 -0.015 0.000 0.967 175 T CB 1.459 70.335 68.868 0.014 0.000 0.960 175 T HN 0.728 nan 8.240 nan 0.000 0.441 176 I N 0.784 121.252 120.570 -0.169 0.000 2.441 176 I HA 0.649 4.819 4.170 0.000 0.000 0.295 176 I C -0.711 175.170 176.117 -0.393 0.000 0.994 176 I CA -0.814 60.361 61.300 -0.208 0.000 1.144 176 I CB 1.414 39.396 38.000 -0.030 0.000 1.314 176 I HN 0.562 nan 8.210 nan 0.000 0.445 177 H N 3.916 122.933 119.070 -0.088 0.000 2.679 177 H HA 0.562 5.118 4.556 0.000 0.000 0.367 177 H C -0.448 174.733 175.328 -0.245 0.000 1.162 177 H CA -0.906 55.039 56.048 -0.170 0.000 1.181 177 H CB 2.426 31.921 29.762 -0.446 0.000 1.693 177 H HN 0.943 nan 8.280 nan 0.000 0.538 178 G N 1.647 110.491 108.800 0.072 0.000 2.588 178 G HA2 0.344 4.304 3.960 0.000 0.000 0.312 178 G HA3 0.344 4.304 3.960 0.000 0.000 0.312 178 G C -1.311 173.784 174.900 0.326 0.000 1.257 178 G CA -0.365 44.790 45.100 0.091 0.000 0.994 178 G HN 0.309 nan 8.290 nan 0.000 0.498 179 W N 0.773 122.069 121.300 -0.008 0.000 2.804 179 W HA 0.865 5.525 4.660 0.000 0.000 0.352 179 W C 0.151 176.665 176.519 -0.008 0.000 1.153 179 W CA -1.458 55.890 57.345 0.006 0.000 1.119 179 W CB 2.271 31.727 29.460 -0.006 0.000 1.448 179 W HN 0.798 nan 8.180 nan 0.000 0.600 180 A N 0.974 123.958 122.820 0.273 0.000 2.608 180 A HA 0.799 5.119 4.320 0.000 0.000 0.292 180 A C -2.135 175.542 177.584 0.154 0.000 1.066 180 A CA -0.695 51.365 52.037 0.040 0.000 0.676 180 A CB 1.410 20.265 19.000 -0.242 0.000 1.277 180 A HN 0.891 nan 8.150 nan 0.000 0.413 181 Y N -1.323 118.951 120.300 -0.044 0.000 2.670 181 Y HA 0.834 5.384 4.550 0.000 0.000 0.334 181 Y C -0.077 175.944 175.900 0.202 0.000 1.185 181 Y CA -0.690 57.486 58.100 0.128 0.000 1.053 181 Y CB 0.721 39.260 38.460 0.132 0.000 1.298 181 Y HN 1.317 nan 8.280 nan 0.000 0.459 182 G N 0.521 109.564 108.800 0.405 0.000 2.481 182 G HA2 0.494 4.454 3.960 0.000 0.000 0.315 182 G HA3 0.494 4.454 3.960 0.000 0.000 0.315 182 G C -0.447 174.596 174.900 0.238 0.000 1.231 182 G CA -0.836 44.420 45.100 0.260 0.000 0.968 182 G HN 0.951 nan 8.290 nan 0.000 0.482 183 I N -1.727 118.864 120.570 0.034 0.000 3.444 183 I HA 0.182 4.352 4.170 0.000 0.000 0.287 183 I C 1.266 177.401 176.117 0.029 0.000 1.302 183 I CA 0.301 61.636 61.300 0.059 0.000 1.368 183 I CB -1.160 36.849 38.000 0.016 0.000 1.048 183 I HN 0.578 nan 8.210 nan 0.000 0.487 184 H N 1.074 120.224 119.070 0.134 0.000 2.544 184 H HA 0.089 4.645 4.556 0.000 0.000 0.269 184 H C 0.847 176.220 175.328 0.075 0.000 0.970 184 H CA 0.873 56.972 56.048 0.085 0.000 1.219 184 H CB 0.373 30.174 29.762 0.064 0.000 1.421 184 H HN 0.549 nan 8.280 nan 0.000 0.555 185 D N -2.699 117.818 120.400 0.195 0.000 2.412 185 D HA 0.034 4.674 4.640 0.000 0.000 0.326 185 D C 1.477 177.838 176.300 0.102 0.000 1.209 185 D CA 0.632 54.709 54.000 0.128 0.000 0.876 185 D CB -0.325 40.544 40.800 0.115 0.000 1.344 185 D HN 0.222 nan 8.370 nan 0.000 0.503 186 G N 1.497 110.386 108.800 0.148 0.000 2.233 186 G HA2 -0.288 3.672 3.960 0.000 0.000 0.270 186 G HA3 -0.288 3.672 3.960 0.000 0.000 0.270 186 G C -0.114 174.810 174.900 0.040 0.000 1.011 186 G CA 0.651 45.804 45.100 0.088 0.000 0.762 186 G HN 0.453 nan 8.290 nan 0.000 0.511 187 L N 0.522 121.812 121.223 0.111 0.000 2.281 187 L HA 0.604 4.944 4.340 0.000 0.000 0.285 187 L C 0.699 177.633 176.870 0.107 0.000 1.074 187 L CA -0.650 54.229 54.840 0.065 0.000 0.817 187 L CB 0.882 42.976 42.059 0.058 0.000 1.168 187 L HN 0.161 nan 8.230 nan 0.000 0.434 188 L N 6.181 127.411 121.223 0.012 0.000 2.410 188 L HA 0.284 4.624 4.340 0.000 0.000 0.273 188 L C 0.273 177.083 176.870 -0.099 0.000 1.144 188 L CA 0.090 54.918 54.840 -0.020 0.000 0.863 188 L CB 0.115 42.045 42.059 -0.214 0.000 1.140 188 L HN 0.576 nan 8.230 nan 0.000 0.463 189 R N 1.953 122.450 120.500 -0.005 0.000 2.387 189 R HA 0.225 4.565 4.340 0.000 0.000 0.314 189 R C -0.886 175.378 176.300 -0.061 0.000 0.958 189 R CA -0.907 55.188 56.100 -0.007 0.000 0.846 189 R CB 1.612 31.999 30.300 0.145 0.000 1.147 189 R HN 0.430 nan 8.270 nan 0.000 0.447 190 D N 3.417 123.740 120.400 -0.129 0.000 2.317 190 D HA 0.044 4.684 4.640 0.000 0.000 0.252 190 D C 0.305 176.682 176.300 0.128 0.000 1.174 190 D CA -0.375 53.613 54.000 -0.021 0.000 0.866 190 D CB 1.162 41.934 40.800 -0.046 0.000 1.127 190 D HN 0.249 nan 8.370 nan 0.000 0.467 191 L N 3.531 124.887 121.223 0.222 0.000 2.627 191 L HA 0.050 4.390 4.340 0.000 0.000 0.232 191 L C 0.450 177.415 176.870 0.158 0.000 1.150 191 L CA 0.114 55.055 54.840 0.169 0.000 0.917 191 L CB -1.317 40.841 42.059 0.165 0.000 1.104 191 L HN 0.594 nan 8.230 nan 0.000 0.445 192 D N 0.330 120.844 120.400 0.189 0.000 2.982 192 D HA -0.208 4.432 4.640 0.000 0.000 0.207 192 D C 0.228 176.617 176.300 0.148 0.000 1.258 192 D CA 0.953 55.056 54.000 0.171 0.000 0.758 192 D CB -0.932 39.937 40.800 0.116 0.000 0.886 192 D HN 0.292 nan 8.370 nan 0.000 0.389 193 V N -1.586 118.433 119.914 0.174 0.000 3.111 193 V HA 0.244 4.364 4.120 0.000 0.000 0.343 193 V C 0.730 176.914 176.094 0.150 0.000 1.417 193 V CA -0.306 62.091 62.300 0.161 0.000 1.142 193 V CB 0.135 32.065 31.823 0.179 0.000 1.114 193 V HN 0.291 nan 8.190 nan 0.000 0.520 194 T N 3.322 117.966 114.554 0.151 0.000 2.831 194 T HA 0.523 4.873 4.350 0.000 0.000 0.291 194 T C 0.385 175.112 174.700 0.044 0.000 0.981 194 T CA 1.166 63.325 62.100 0.099 0.000 1.174 194 T CB 0.678 69.659 68.868 0.188 0.000 0.929 194 T HN 0.962 nan 8.240 nan 0.000 0.532 195 A N 2.914 125.741 122.820 0.012 0.000 2.350 195 A HA 0.698 5.018 4.320 0.000 0.000 0.324 195 A C 1.003 178.553 177.584 -0.056 0.000 1.118 195 A CA -0.684 51.343 52.037 -0.016 0.000 0.783 195 A CB 1.226 20.286 19.000 0.100 0.000 1.236 195 A HN 0.839 nan 8.150 nan 0.000 0.457 196 T N -1.829 112.546 114.554 -0.300 0.000 3.058 196 T HA 0.341 4.691 4.350 0.000 0.000 0.278 196 T C 0.083 174.158 174.700 -1.042 0.000 0.974 196 T CA 0.418 62.313 62.100 -0.341 0.000 0.893 196 T CB -0.680 68.075 68.868 -0.188 0.000 1.138 196 T HN 1.086 nan 8.240 nan 0.000 0.529 197 N N -0.246 117.487 118.700 -1.613 0.000 3.261 197 N HA 0.352 5.093 4.740 0.000 0.000 0.248 197 N C -0.099 174.613 175.510 -1.330 0.000 1.498 197 N CA -1.074 50.859 53.050 -1.861 0.000 0.884 197 N CB 0.666 38.689 38.487 -0.773 0.000 1.428 197 N HN -0.179 nan 8.380 nan 0.000 0.517 198 R N -0.622 119.540 120.500 -0.562 0.000 2.237 198 R HA 0.048 4.388 4.340 0.000 0.000 0.219 198 R C 0.502 176.742 176.300 -0.100 0.000 1.080 198 R CA 1.337 57.367 56.100 -0.118 0.000 0.995 198 R CB -0.189 30.156 30.300 0.074 0.000 0.875 198 R HN 0.587 nan 8.270 nan 0.000 0.462 199 E N -0.844 119.257 120.200 -0.165 0.000 2.038 199 E HA -0.058 4.292 4.350 0.000 0.000 0.190 199 E C 2.015 178.577 176.600 -0.065 0.000 0.967 199 E CA 1.724 58.078 56.400 -0.078 0.000 0.816 199 E CB -0.677 28.976 29.700 -0.079 0.000 0.784 199 E HN 0.296 nan 8.360 nan 0.000 0.456 200 T N 0.460 114.935 114.554 -0.131 0.000 2.822 200 T HA -0.193 4.158 4.350 0.000 0.000 0.270 200 T C 1.877 176.561 174.700 -0.026 0.000 1.064 200 T CA 1.222 63.272 62.100 -0.082 0.000 1.131 200 T CB -0.359 68.430 68.868 -0.131 0.000 0.858 200 T HN 0.064 nan 8.240 nan 0.000 0.483 201 L N 1.331 122.509 121.223 -0.074 0.000 1.994 201 L HA 0.014 4.354 4.340 0.000 0.000 0.208 201 L C 2.603 179.595 176.870 0.204 0.000 1.071 201 L CA 2.095 56.966 54.840 0.052 0.000 0.745 201 L CB -0.855 41.219 42.059 0.025 0.000 0.892 201 L HN 0.169 nan 8.230 nan 0.000 0.431 202 E N -0.699 119.619 120.200 0.197 0.000 2.072 202 E HA -0.219 4.131 4.350 0.000 0.000 0.191 202 E C 2.194 178.957 176.600 0.272 0.000 0.985 202 E CA 1.583 58.170 56.400 0.313 0.000 0.801 202 E CB -0.137 29.712 29.700 0.247 0.000 0.750 202 E HN 0.664 nan 8.360 nan 0.000 0.452 203 Q N -0.375 119.540 119.800 0.190 0.000 2.016 203 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 203 Q C 2.288 178.438 176.000 0.250 0.000 0.978 203 Q CA 0.996 56.925 55.803 0.210 0.000 0.833 203 Q CB -0.165 28.678 28.738 0.175 0.000 0.895 203 Q HN 0.079 nan 8.270 nan 0.000 0.427 204 R N 0.055 120.667 120.500 0.187 0.000 2.139 204 R HA -0.176 4.164 4.340 0.000 0.000 0.243 204 R C 2.075 178.479 176.300 0.173 0.000 1.145 204 R CA 1.258 57.457 56.100 0.165 0.000 0.976 204 R CB -0.588 29.785 30.300 0.121 0.000 0.866 204 R HN 0.401 nan 8.270 nan 0.000 0.449 205 Y N 1.415 121.761 120.300 0.076 0.000 2.109 205 Y HA -0.183 4.367 4.550 0.000 0.000 0.285 205 Y C 2.621 178.493 175.900 -0.047 0.000 1.131 205 Y CA 1.725 59.812 58.100 -0.021 0.000 1.121 205 Y CB -0.427 37.940 38.460 -0.155 0.000 0.987 205 Y HN -0.114 nan 8.280 nan 0.000 0.495 206 R N -0.885 119.518 120.500 -0.161 0.000 2.117 206 R HA -0.229 4.111 4.340 0.000 0.000 0.243 206 R C 2.247 178.386 176.300 -0.268 0.000 1.143 206 R CA 1.983 57.926 56.100 -0.261 0.000 0.968 206 R CB -0.528 29.715 30.300 -0.094 0.000 0.863 206 R HN 0.516 nan 8.270 nan 0.000 0.444 207 H N -1.220 117.786 119.070 -0.107 0.000 2.363 207 H HA -0.011 4.545 4.556 0.000 0.000 0.301 207 H C 1.953 177.223 175.328 -0.096 0.000 1.074 207 H CA 1.491 57.495 56.048 -0.073 0.000 1.354 207 H CB -0.261 29.486 29.762 -0.025 0.000 1.397 207 H HN 0.452 nan 8.280 nan 0.000 0.516 208 G N 1.599 110.402 108.800 0.005 0.000 2.446 208 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 208 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 208 G C 1.710 176.541 174.900 -0.116 0.000 1.168 208 G CA 0.704 45.782 45.100 -0.036 0.000 0.771 208 G HN 0.202 nan 8.290 nan 0.000 0.551 209 I N 2.210 122.625 120.570 -0.258 0.000 2.202 209 I HA -0.167 4.003 4.170 0.000 0.000 0.242 209 I C 3.235 179.265 176.117 -0.145 0.000 1.091 209 I CA 1.782 62.932 61.300 -0.250 0.000 1.368 209 I CB -1.340 36.441 38.000 -0.365 0.000 1.058 209 I HN 0.381 nan 8.210 nan 0.000 0.410 210 S N 1.798 117.414 115.700 -0.141 0.000 2.359 210 S HA -0.265 4.205 4.470 0.000 0.000 0.223 210 S C 1.827 176.398 174.600 -0.048 0.000 1.039 210 S CA 1.803 59.946 58.200 -0.094 0.000 1.042 210 S CB -1.007 62.121 63.200 -0.120 0.000 0.915 210 S HN 0.367 nan 8.310 nan 0.000 0.439 211 N N 2.330 121.016 118.700 -0.023 0.000 2.049 211 N HA -0.084 4.656 4.740 0.000 0.000 0.198 211 N C 1.715 177.216 175.510 -0.015 0.000 1.030 211 N CA 2.007 55.057 53.050 -0.001 0.000 0.870 211 N CB -0.808 37.689 38.487 0.016 0.000 1.045 211 N HN 0.462 nan 8.380 nan 0.000 0.434 212 L N 0.259 121.464 121.223 -0.030 0.000 2.131 212 L HA -0.115 4.226 4.340 0.000 0.000 0.210 212 L C 2.234 179.085 176.870 -0.033 0.000 1.092 212 L CA 1.055 55.876 54.840 -0.032 0.000 0.759 212 L CB -0.396 41.631 42.059 -0.053 0.000 0.903 212 L HN 0.236 nan 8.230 nan 0.000 0.435 213 K N 0.509 120.886 120.400 -0.038 0.000 2.365 213 K HA -0.074 4.246 4.320 0.000 0.000 0.199 213 K C 1.797 178.383 176.600 -0.023 0.000 1.045 213 K CA 0.812 57.081 56.287 -0.030 0.000 0.962 213 K CB 0.242 32.722 32.500 -0.033 0.000 0.759 213 K HN 0.313 nan 8.250 nan 0.000 0.469 214 L N -0.302 120.910 121.223 -0.020 0.000 2.642 214 L HA 0.154 4.494 4.340 0.000 0.000 0.233 214 L C 0.482 177.347 176.870 -0.009 0.000 1.077 214 L CA -0.138 54.694 54.840 -0.013 0.000 0.879 214 L CB 0.382 42.436 42.059 -0.009 0.000 1.151 214 L HN -0.083 nan 8.230 nan 0.000 0.495 215 K N 0.000 120.395 120.400 -0.009 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 215 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543