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 1d9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGLK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 I N -2.816 117.728 120.570 -0.044 0.000 2.934 2 I HA 0.761 4.934 4.170 0.005 0.000 0.306 2 I C -0.755 175.306 176.117 -0.093 0.000 1.110 2 I CA -0.620 60.633 61.300 -0.078 0.000 1.019 2 I CB 2.636 40.557 38.000 -0.131 0.000 1.227 2 I HN 0.068 nan 8.210 nan 0.000 0.434 3 T N 3.357 117.870 114.554 -0.069 0.000 2.779 3 T HA 0.535 4.888 4.350 0.005 0.000 0.280 3 T C -0.481 174.215 174.700 -0.007 0.000 0.987 3 T CA -0.418 61.670 62.100 -0.020 0.000 0.966 3 T CB 1.651 70.535 68.868 0.026 0.000 0.933 3 T HN 0.400 nan 8.240 nan 0.000 0.442 4 V N 4.526 124.465 119.914 0.042 0.000 2.384 4 V HA 0.306 4.429 4.120 0.005 0.000 0.287 4 V C -0.856 175.458 176.094 0.367 0.000 1.020 4 V CA -0.938 61.443 62.300 0.134 0.000 0.850 4 V CB 0.843 32.682 31.823 0.027 0.000 0.987 4 V HN 0.732 nan 8.190 nan 0.000 0.436 5 Y N 4.047 124.481 120.300 0.223 0.000 2.539 5 Y HA 0.272 4.828 4.550 0.009 0.000 0.352 5 Y C 0.619 176.775 175.900 0.426 0.000 1.004 5 Y CA -0.832 57.428 58.100 0.268 0.000 1.278 5 Y CB 0.402 38.990 38.460 0.213 0.000 1.136 5 Y HN 0.707 nan 8.280 nan 0.000 0.528 6 N N 1.602 120.547 118.700 0.407 0.000 2.437 6 N HA 0.337 5.080 4.740 0.005 0.000 0.259 6 N C 0.668 176.326 175.510 0.247 0.000 0.983 6 N CA -0.142 53.123 53.050 0.358 0.000 0.937 6 N CB 1.161 39.816 38.487 0.280 0.000 1.122 6 N HN 0.696 nan 8.380 nan 0.000 0.499 7 G N 1.823 110.727 108.800 0.173 0.000 3.159 7 G HA2 -0.020 3.943 3.960 0.005 0.000 0.232 7 G HA3 -0.020 3.943 3.960 0.005 0.000 0.232 7 G C 0.378 175.255 174.900 -0.038 0.000 1.116 7 G CA -0.016 45.124 45.100 0.067 0.000 0.767 7 G HN 0.588 nan 8.290 nan 0.000 0.547 8 Q N 0.380 120.153 119.800 -0.045 0.000 2.256 8 Q HA 0.311 4.654 4.340 0.005 0.000 0.232 8 Q C 0.007 176.041 176.000 0.056 0.000 0.965 8 Q CA -0.843 54.914 55.803 -0.075 0.000 0.908 8 Q CB 0.364 28.941 28.738 -0.267 0.000 1.209 8 Q HN 0.466 nan 8.270 nan 0.000 0.489 9 H N 1.204 120.237 119.070 -0.061 0.000 3.094 9 H HA -0.032 4.527 4.556 0.005 0.000 0.320 9 H C 0.341 175.687 175.328 0.029 0.000 1.000 9 H CA 0.440 56.468 56.048 -0.035 0.000 1.413 9 H CB 0.828 30.532 29.762 -0.096 0.000 1.405 9 H HN 0.680 nan 8.280 nan 0.000 0.586 10 K N 3.143 123.584 120.400 0.069 0.000 2.160 10 K HA -0.243 4.080 4.320 0.005 0.000 0.206 10 K C 1.953 178.715 176.600 0.270 0.000 1.047 10 K CA 1.819 58.196 56.287 0.150 0.000 0.930 10 K CB 0.053 32.573 32.500 0.033 0.000 0.720 10 K HN 0.763 nan 8.250 nan 0.000 0.450 11 E N 0.610 121.108 120.200 0.497 0.000 2.112 11 E HA -0.119 4.234 4.350 0.005 0.000 0.190 11 E C 1.958 178.642 176.600 0.139 0.000 0.979 11 E CA 0.841 57.381 56.400 0.232 0.000 0.814 11 E CB -0.032 29.732 29.700 0.106 0.000 0.762 11 E HN 0.285 nan 8.360 nan 0.000 0.460 12 A N 1.694 124.595 122.820 0.136 0.000 1.845 12 A HA -0.091 4.232 4.320 0.005 0.000 0.215 12 A C 2.516 180.226 177.584 0.211 0.000 1.195 12 A CA 1.986 54.095 52.037 0.120 0.000 0.616 12 A CB -1.102 17.950 19.000 0.086 0.000 0.832 12 A HN 0.434 nan 8.150 nan 0.000 0.443 13 A N -1.060 121.929 122.820 0.282 0.000 1.883 13 A HA -0.141 4.182 4.320 0.005 0.000 0.217 13 A C 2.329 180.000 177.584 0.146 0.000 1.186 13 A CA 2.538 54.722 52.037 0.245 0.000 0.624 13 A CB -1.454 17.706 19.000 0.267 0.000 0.822 13 A HN 0.456 nan 8.150 nan 0.000 0.444 14 T N 0.249 114.889 114.554 0.143 0.000 2.684 14 T HA -0.051 4.302 4.350 0.005 0.000 0.267 14 T C 2.247 177.018 174.700 0.118 0.000 1.036 14 T CA 1.805 63.973 62.100 0.114 0.000 1.148 14 T CB -0.549 68.381 68.868 0.103 0.000 0.863 14 T HN 0.634 nan 8.240 nan 0.000 0.436 15 A N 1.513 124.405 122.820 0.120 0.000 1.883 15 A HA -0.101 4.222 4.320 0.005 0.000 0.217 15 A C 2.678 180.359 177.584 0.161 0.000 1.186 15 A CA 2.138 54.247 52.037 0.121 0.000 0.624 15 A CB -1.100 17.960 19.000 0.100 0.000 0.822 15 A HN 0.499 nan 8.150 nan 0.000 0.444 16 V N -2.402 117.612 119.914 0.168 0.000 2.379 16 V HA 0.022 4.145 4.120 0.005 0.000 0.245 16 V C 2.588 178.900 176.094 0.362 0.000 1.044 16 V CA 1.541 63.990 62.300 0.248 0.000 1.036 16 V CB -1.653 30.239 31.823 0.116 0.000 0.664 16 V HN 0.535 nan 8.190 nan 0.000 0.453 17 A N 1.498 124.472 122.820 0.257 0.000 1.873 17 A HA -0.326 3.997 4.320 0.005 0.000 0.218 17 A C 2.347 180.060 177.584 0.215 0.000 1.193 17 A CA 3.027 55.198 52.037 0.224 0.000 0.629 17 A CB -0.817 18.235 19.000 0.087 0.000 0.826 17 A HN 0.696 nan 8.150 nan 0.000 0.447 18 K N -0.171 120.323 120.400 0.157 0.000 2.009 18 K HA -0.090 4.233 4.320 0.005 0.000 0.210 18 K C 2.031 178.703 176.600 0.119 0.000 1.049 18 K CA 1.916 58.271 56.287 0.113 0.000 0.929 18 K CB -0.528 32.026 32.500 0.091 0.000 0.714 18 K HN 0.334 nan 8.250 nan 0.000 0.440 19 A N 0.060 122.992 122.820 0.187 0.000 1.940 19 A HA -0.128 4.195 4.320 0.005 0.000 0.219 19 A C 2.109 179.741 177.584 0.081 0.000 1.176 19 A CA 1.480 53.647 52.037 0.216 0.000 0.631 19 A CB -0.882 18.352 19.000 0.390 0.000 0.814 19 A HN 0.546 nan 8.150 nan 0.000 0.446 20 F N 1.252 121.083 119.950 -0.198 0.000 2.113 20 F HA -0.128 4.402 4.527 0.005 0.000 0.297 20 F C 2.218 177.817 175.800 -0.335 0.000 1.103 20 F CA 1.969 59.577 58.000 -0.653 0.000 1.248 20 F CB -0.483 38.369 39.000 -0.247 0.000 0.999 20 F HN 0.411 nan 8.300 nan 0.000 0.475 21 E N -0.042 120.089 120.200 -0.116 0.000 2.049 21 E HA -0.326 4.027 4.350 0.005 0.000 0.198 21 E C 2.095 178.566 176.600 -0.216 0.000 1.007 21 E CA 1.829 58.114 56.400 -0.193 0.000 0.809 21 E CB -0.639 29.029 29.700 -0.053 0.000 0.749 21 E HN 0.606 nan 8.360 nan 0.000 0.450 22 Q N 0.259 119.983 119.800 -0.128 0.000 2.234 22 Q HA -0.218 4.125 4.340 0.005 0.000 0.206 22 Q C 1.895 177.813 176.000 -0.137 0.000 0.980 22 Q CA 1.379 57.125 55.803 -0.095 0.000 0.869 22 Q CB -0.047 28.675 28.738 -0.027 0.000 0.912 22 Q HN 0.163 nan 8.270 nan 0.000 0.436 23 E N -0.634 119.429 120.200 -0.228 0.000 2.340 23 E HA -0.057 4.296 4.350 0.005 0.000 0.194 23 E C 1.426 177.849 176.600 -0.294 0.000 0.996 23 E CA 1.323 57.590 56.400 -0.221 0.000 0.869 23 E CB 0.483 30.055 29.700 -0.215 0.000 0.835 23 E HN 0.396 nan 8.360 nan 0.000 0.493 24 T N -5.640 108.642 114.554 -0.453 0.000 2.966 24 T HA 0.332 4.685 4.350 0.005 0.000 0.254 24 T C 1.594 176.090 174.700 -0.339 0.000 0.961 24 T CA 0.439 62.265 62.100 -0.458 0.000 0.915 24 T CB 0.656 69.012 68.868 -0.853 0.000 1.186 24 T HN 0.182 nan 8.240 nan 0.000 0.505 25 G N 2.054 110.666 108.800 -0.312 0.000 2.205 25 G HA2 -0.215 3.748 3.960 0.005 0.000 0.261 25 G HA3 -0.215 3.748 3.960 0.005 0.000 0.261 25 G C 0.067 174.851 174.900 -0.194 0.000 0.980 25 G CA 0.155 45.133 45.100 -0.202 0.000 0.632 25 G HN 0.717 nan 8.290 nan 0.000 0.533 26 I N 1.577 121.974 120.570 -0.287 0.000 2.471 26 I HA 0.241 4.414 4.170 0.005 0.000 0.286 26 I C 0.706 176.778 176.117 -0.075 0.000 1.079 26 I CA -0.350 60.857 61.300 -0.156 0.000 1.398 26 I CB 0.760 38.693 38.000 -0.112 0.000 1.403 26 I HN -0.135 nan 8.210 nan 0.000 0.530 27 K N 5.266 125.646 120.400 -0.033 0.000 2.218 27 K HA 0.433 4.756 4.320 0.005 0.000 0.276 27 K C -0.692 175.900 176.600 -0.012 0.000 1.022 27 K CA -0.482 55.796 56.287 -0.016 0.000 0.946 27 K CB 1.920 34.407 32.500 -0.022 0.000 1.000 27 K HN 0.305 nan 8.250 nan 0.000 0.468 28 V N 2.779 122.677 119.914 -0.027 0.000 2.384 28 V HA 0.222 4.345 4.120 0.005 0.000 0.287 28 V C -0.117 175.939 176.094 -0.064 0.000 1.020 28 V CA -0.679 61.558 62.300 -0.105 0.000 0.850 28 V CB 1.724 33.443 31.823 -0.174 0.000 0.987 28 V HN 0.693 nan 8.190 nan 0.000 0.436 29 T N 6.739 121.259 114.554 -0.058 0.000 2.771 29 T HA 0.605 4.958 4.350 0.005 0.000 0.281 29 T C -0.253 174.453 174.700 0.010 0.000 0.982 29 T CA -0.299 61.794 62.100 -0.012 0.000 0.978 29 T CB 0.816 69.688 68.868 0.008 0.000 0.930 29 T HN 0.341 nan 8.240 nan 0.000 0.447 30 L N 4.055 125.296 121.223 0.031 0.000 2.289 30 L HA 0.452 4.795 4.340 0.005 0.000 0.285 30 L C 0.641 177.557 176.870 0.077 0.000 1.049 30 L CA -0.639 54.242 54.840 0.068 0.000 0.804 30 L CB 0.685 42.786 42.059 0.069 0.000 1.195 30 L HN 0.534 nan 8.230 nan 0.000 0.428 31 N N 1.875 120.643 118.700 0.113 0.000 2.511 31 N HA 0.262 5.005 4.740 0.005 0.000 0.249 31 N C -1.101 174.409 175.510 -0.000 0.000 0.971 31 N CA -0.215 52.848 53.050 0.022 0.000 0.938 31 N CB 1.813 40.257 38.487 -0.071 0.000 1.131 31 N HN 0.532 nan 8.380 nan 0.000 0.505 32 S N 0.510 116.211 115.700 0.001 0.000 2.541 32 S HA 0.833 5.306 4.470 0.005 0.000 0.283 32 S C 0.515 175.100 174.600 -0.025 0.000 1.196 32 S CA -0.505 57.705 58.200 0.017 0.000 1.062 32 S CB 1.861 65.075 63.200 0.023 0.000 1.009 32 S HN 0.738 nan 8.310 nan 0.000 0.502 33 G N 1.619 110.418 108.800 -0.003 0.000 2.428 33 G HA2 0.397 4.360 3.960 0.005 0.000 0.304 33 G HA3 0.397 4.360 3.960 0.005 0.000 0.304 33 G C -2.062 172.845 174.900 0.013 0.000 1.303 33 G CA -0.977 44.111 45.100 -0.020 0.000 0.825 33 G HN 0.534 nan 8.290 nan 0.000 0.484 34 K N 0.792 121.195 120.400 0.006 0.000 2.249 34 K HA 0.444 4.767 4.320 0.005 0.000 0.280 34 K C 1.265 177.901 176.600 0.061 0.000 1.033 34 K CA -0.092 56.208 56.287 0.021 0.000 0.946 34 K CB 1.605 34.111 32.500 0.009 0.000 1.005 34 K HN 0.306 nan 8.250 nan 0.000 0.469 35 S N 2.677 118.426 115.700 0.081 0.000 2.378 35 S HA -0.256 4.217 4.470 0.005 0.000 0.229 35 S C 1.441 176.139 174.600 0.164 0.000 1.052 35 S CA 2.054 60.360 58.200 0.176 0.000 1.084 35 S CB -0.258 62.972 63.200 0.050 0.000 0.950 35 S HN 0.654 nan 8.310 nan 0.000 0.440 36 E N 1.350 121.589 120.200 0.065 0.000 2.110 36 E HA -0.150 4.203 4.350 0.005 0.000 0.193 36 E C 2.282 178.891 176.600 0.015 0.000 0.988 36 E CA 1.057 57.478 56.400 0.035 0.000 0.804 36 E CB -0.279 29.431 29.700 0.016 0.000 0.745 36 E HN 0.538 nan 8.360 nan 0.000 0.458 37 Q N 0.365 120.170 119.800 0.009 0.000 2.020 37 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 37 Q C 2.430 178.405 176.000 -0.043 0.000 0.982 37 Q CA 1.225 57.018 55.803 -0.016 0.000 0.838 37 Q CB -0.267 28.456 28.738 -0.024 0.000 0.899 37 Q HN 0.343 nan 8.270 nan 0.000 0.423 38 L N 0.237 121.433 121.223 -0.046 0.000 2.079 38 L HA -0.195 4.148 4.340 0.005 0.000 0.210 38 L C 2.522 179.267 176.870 -0.208 0.000 1.081 38 L CA 1.004 55.770 54.840 -0.124 0.000 0.752 38 L CB -0.635 41.387 42.059 -0.061 0.000 0.896 38 L HN 0.192 nan 8.230 nan 0.000 0.433 39 A N 0.289 122.998 122.820 -0.185 0.000 1.930 39 A HA -0.090 4.233 4.320 0.005 0.000 0.217 39 A C 2.418 179.948 177.584 -0.089 0.000 1.175 39 A CA 1.648 53.572 52.037 -0.188 0.000 0.627 39 A CB -1.119 17.869 19.000 -0.019 0.000 0.815 39 A HN 0.434 nan 8.150 nan 0.000 0.443 40 G N -0.947 107.823 108.800 -0.049 0.000 2.404 40 G HA2 -0.242 3.721 3.960 0.005 0.000 0.215 40 G HA3 -0.242 3.721 3.960 0.005 0.000 0.215 40 G C 1.613 176.501 174.900 -0.019 0.000 1.174 40 G CA 1.020 46.106 45.100 -0.024 0.000 0.780 40 G HN 0.609 nan 8.290 nan 0.000 0.537 41 Q N -0.201 119.586 119.800 -0.022 0.000 2.096 41 Q HA -0.052 4.291 4.340 0.005 0.000 0.204 41 Q C 2.544 178.572 176.000 0.047 0.000 0.982 41 Q CA 1.096 56.907 55.803 0.013 0.000 0.850 41 Q CB -0.240 28.499 28.738 0.001 0.000 0.901 41 Q HN 0.508 nan 8.270 nan 0.000 0.422 42 L N 0.289 121.527 121.223 0.026 0.000 2.083 42 L HA -0.211 4.132 4.340 0.005 0.000 0.209 42 L C 2.578 179.438 176.870 -0.017 0.000 1.083 42 L CA 1.363 56.193 54.840 -0.015 0.000 0.752 42 L CB -0.335 41.651 42.059 -0.121 0.000 0.899 42 L HN 0.159 nan 8.230 nan 0.000 0.433 43 K N -0.348 120.043 120.400 -0.014 0.000 2.057 43 K HA -0.203 4.120 4.320 0.005 0.000 0.206 43 K C 2.163 178.765 176.600 0.004 0.000 1.050 43 K CA 1.222 57.508 56.287 -0.002 0.000 0.935 43 K CB -0.018 32.484 32.500 0.003 0.000 0.715 43 K HN 0.255 nan 8.250 nan 0.000 0.439 44 E N 0.976 121.180 120.200 0.006 0.000 2.047 44 E HA -0.215 4.138 4.350 0.005 0.000 0.191 44 E C 1.636 178.243 176.600 0.012 0.000 0.987 44 E CA 1.300 57.705 56.400 0.009 0.000 0.799 44 E CB 0.173 29.880 29.700 0.011 0.000 0.752 44 E HN 0.305 nan 8.360 nan 0.000 0.449 45 E N -0.244 119.966 120.200 0.017 0.000 2.077 45 E HA -0.078 4.275 4.350 0.005 0.000 0.193 45 E C 1.328 177.929 176.600 0.003 0.000 0.989 45 E CA 0.535 56.945 56.400 0.017 0.000 0.800 45 E CB -0.235 29.483 29.700 0.030 0.000 0.746 45 E HN 0.409 nan 8.360 nan 0.000 0.452 46 G N 1.815 110.613 108.800 -0.003 0.000 2.596 46 G HA2 -0.479 3.484 3.960 0.005 0.000 0.295 46 G HA3 -0.479 3.484 3.960 0.005 0.000 0.295 46 G C 0.551 175.443 174.900 -0.013 0.000 1.240 46 G CA 0.871 45.968 45.100 -0.006 0.000 0.985 46 G HN 0.505 nan 8.290 nan 0.000 0.555 47 D N 0.160 120.556 120.400 -0.007 0.000 2.351 47 D HA 0.094 4.737 4.640 0.005 0.000 0.216 47 D C 1.804 178.097 176.300 -0.011 0.000 0.968 47 D CA 1.700 55.694 54.000 -0.009 0.000 0.899 47 D CB -0.012 40.786 40.800 -0.004 0.000 0.907 47 D HN 0.485 nan 8.370 nan 0.000 0.514 48 K N -0.528 119.867 120.400 -0.009 0.000 2.358 48 K HA 0.137 4.460 4.320 0.005 0.000 0.197 48 K C 0.379 176.973 176.600 -0.010 0.000 1.025 48 K CA -0.017 56.266 56.287 -0.006 0.000 1.104 48 K CB 0.570 33.071 32.500 0.001 0.000 0.855 48 K HN 0.054 nan 8.250 nan 0.000 0.531 49 T N 1.904 116.442 114.554 -0.027 0.000 2.946 49 T HA 0.020 4.372 4.350 0.005 0.000 0.311 49 T C -1.666 172.994 174.700 -0.068 0.000 1.063 49 T CA -1.316 60.753 62.100 -0.051 0.000 1.139 49 T CB 0.572 69.368 68.868 -0.121 0.000 0.994 49 T HN 0.016 nan 8.240 nan 0.000 0.547 50 P HA 0.229 nan 4.420 nan 0.000 0.231 50 P C -0.011 177.208 177.300 -0.135 0.000 1.168 50 P CA 0.047 63.120 63.100 -0.044 0.000 0.779 50 P CB -0.059 31.667 31.700 0.042 0.000 0.844 51 A N 0.745 123.351 122.820 -0.356 0.000 2.425 51 A HA 0.128 4.451 4.320 0.005 0.000 0.249 51 A C 0.971 178.415 177.584 -0.233 0.000 1.084 51 A CA 0.096 51.843 52.037 -0.482 0.000 0.781 51 A CB 0.167 18.461 19.000 -1.177 0.000 1.019 51 A HN -0.038 nan 8.150 nan 0.000 0.490 52 D N 0.556 120.877 120.400 -0.133 0.000 2.394 52 D HA 0.155 4.798 4.640 0.005 0.000 0.226 52 D C 0.033 176.331 176.300 -0.003 0.000 0.990 52 D CA 1.130 55.095 54.000 -0.059 0.000 0.902 52 D CB 0.489 41.264 40.800 -0.042 0.000 1.038 52 D HN 0.274 nan 8.370 nan 0.000 0.499 53 V N 1.113 121.047 119.914 0.033 0.000 2.876 53 V HA 0.325 4.448 4.120 0.005 0.000 0.312 53 V C -1.267 175.019 176.094 0.319 0.000 1.085 53 V CA -0.935 61.467 62.300 0.171 0.000 0.945 53 V CB 2.980 34.937 31.823 0.224 0.000 1.017 53 V HN -0.068 nan 8.190 nan 0.000 0.428 54 F N 4.562 124.637 119.950 0.207 0.000 2.427 54 F HA 0.585 5.115 4.527 0.005 0.000 0.348 54 F C -1.161 174.906 175.800 0.445 0.000 1.125 54 F CA -1.742 56.448 58.000 0.316 0.000 0.989 54 F CB 1.060 40.259 39.000 0.330 0.000 1.165 54 F HN 0.517 nan 8.300 nan 0.000 0.442 55 Y N 5.333 125.696 120.300 0.104 0.000 2.334 55 Y HA 0.523 5.075 4.550 0.003 0.000 0.336 55 Y C -0.460 175.250 175.900 -0.316 0.000 0.960 55 Y CA -0.340 57.737 58.100 -0.037 0.000 1.164 55 Y CB 1.036 39.580 38.460 0.140 0.000 1.155 55 Y HN 0.676 nan 8.280 nan 0.000 0.478 56 T N 4.261 118.415 114.554 -0.666 0.000 2.916 56 T HA 0.223 4.576 4.350 0.005 0.000 0.292 56 T C 0.533 174.899 174.700 -0.555 0.000 1.055 56 T CA -0.578 61.093 62.100 -0.716 0.000 1.009 56 T CB 1.159 69.370 68.868 -1.096 0.000 1.118 56 T HN 0.753 nan 8.240 nan 0.000 0.497 57 E N 2.084 122.046 120.200 -0.396 0.000 2.478 57 E HA 0.049 4.402 4.350 0.005 0.000 0.194 57 E C 0.215 176.663 176.600 -0.253 0.000 1.045 57 E CA 0.295 56.515 56.400 -0.299 0.000 0.868 57 E CB 0.293 29.867 29.700 -0.209 0.000 0.885 57 E HN 0.410 nan 8.360 nan 0.000 0.505 58 Q N 1.103 120.710 119.800 -0.322 0.000 2.337 58 Q HA 0.201 4.544 4.340 0.005 0.000 0.264 58 Q C 0.266 175.970 176.000 -0.492 0.000 1.007 58 Q CA -0.015 55.612 55.803 -0.293 0.000 0.727 58 Q CB 1.478 30.088 28.738 -0.213 0.000 1.256 58 Q HN 0.076 nan 8.270 nan 0.000 0.467 59 T N -0.000 114.291 114.554 -0.439 0.000 2.929 59 T HA -0.093 4.260 4.350 0.005 0.000 0.271 59 T C 1.550 175.819 174.700 -0.719 0.000 1.085 59 T CA 1.060 62.745 62.100 -0.691 0.000 1.125 59 T CB -0.087 68.519 68.868 -0.437 0.000 0.874 59 T HN 0.503 nan 8.240 nan 0.000 0.494 60 A N 2.339 124.911 122.820 -0.413 0.000 1.978 60 A HA -0.099 4.224 4.320 0.005 0.000 0.220 60 A C 2.730 180.139 177.584 -0.293 0.000 1.170 60 A CA 2.321 54.191 52.037 -0.278 0.000 0.636 60 A CB -1.637 17.278 19.000 -0.142 0.000 0.810 60 A HN 0.779 nan 8.150 nan 0.000 0.448 61 T N -3.284 111.030 114.554 -0.399 0.000 2.897 61 T HA -0.131 4.222 4.350 0.005 0.000 0.271 61 T C 1.339 175.924 174.700 -0.191 0.000 1.084 61 T CA 1.448 63.386 62.100 -0.270 0.000 1.123 61 T CB -0.639 68.092 68.868 -0.229 0.000 0.865 61 T HN 0.273 nan 8.240 nan 0.000 0.496 62 F N 1.795 121.614 119.950 -0.219 0.000 2.456 62 F HA 0.481 5.011 4.527 0.005 0.000 0.298 62 F C 2.728 178.469 175.800 -0.098 0.000 1.104 62 F CA -0.604 57.258 58.000 -0.230 0.000 1.435 62 F CB -1.145 37.376 39.000 -0.800 0.000 1.078 62 F HN 0.296 nan 8.300 nan 0.000 0.546 63 A N 0.082 122.933 122.820 0.051 0.000 1.902 63 A HA -0.201 4.122 4.320 0.005 0.000 0.217 63 A C 2.051 179.714 177.584 0.131 0.000 1.181 63 A CA 2.087 54.203 52.037 0.131 0.000 0.623 63 A CB -0.815 18.236 19.000 0.085 0.000 0.818 63 A HN 0.219 nan 8.150 nan 0.000 0.443 64 D N -0.055 120.401 120.400 0.094 0.000 2.097 64 D HA -0.103 4.540 4.640 0.005 0.000 0.195 64 D C 1.935 178.297 176.300 0.102 0.000 0.989 64 D CA 1.099 55.149 54.000 0.083 0.000 0.827 64 D CB -0.276 40.558 40.800 0.057 0.000 0.966 64 D HN 0.445 nan 8.370 nan 0.000 0.456 65 L N 0.023 121.329 121.223 0.139 0.000 2.093 65 L HA -0.130 4.213 4.340 0.005 0.000 0.208 65 L C 2.501 179.460 176.870 0.149 0.000 1.085 65 L CA 0.886 55.813 54.840 0.145 0.000 0.755 65 L CB -0.457 41.725 42.059 0.204 0.000 0.904 65 L HN 0.002 nan 8.230 nan 0.000 0.435 66 S N -0.189 115.629 115.700 0.197 0.000 2.356 66 S HA -0.175 4.298 4.470 0.005 0.000 0.223 66 S C 1.914 176.589 174.600 0.125 0.000 1.032 66 S CA 1.304 59.618 58.200 0.189 0.000 1.005 66 S CB -0.105 63.266 63.200 0.285 0.000 0.867 66 S HN 0.403 nan 8.310 nan 0.000 0.449 67 E N 1.287 121.557 120.200 0.116 0.000 2.150 67 E HA 0.004 4.357 4.350 0.005 0.000 0.193 67 E C 2.136 178.773 176.600 0.063 0.000 0.985 67 E CA 0.973 57.422 56.400 0.081 0.000 0.814 67 E CB -0.563 29.180 29.700 0.073 0.000 0.752 67 E HN 0.637 nan 8.360 nan 0.000 0.466 68 A N 0.679 123.537 122.820 0.064 0.000 2.239 68 A HA 0.202 4.525 4.320 0.005 0.000 0.209 68 A C 1.697 179.307 177.584 0.043 0.000 1.171 68 A CA 0.986 53.052 52.037 0.048 0.000 0.768 68 A CB -0.504 18.523 19.000 0.044 0.000 0.790 68 A HN 0.290 nan 8.150 nan 0.000 0.478 69 G N -1.143 107.688 108.800 0.051 0.000 2.176 69 G HA2 -0.241 3.722 3.960 0.005 0.000 0.252 69 G HA3 -0.241 3.722 3.960 0.005 0.000 0.252 69 G C 0.503 175.427 174.900 0.040 0.000 1.024 69 G CA 0.473 45.598 45.100 0.042 0.000 0.755 69 G HN 0.543 nan 8.290 nan 0.000 0.507 70 L N -0.946 120.308 121.223 0.052 0.000 2.607 70 L HA 0.402 4.745 4.340 0.005 0.000 0.228 70 L C 1.235 178.134 176.870 0.048 0.000 1.123 70 L CA 0.118 54.984 54.840 0.042 0.000 0.890 70 L CB 0.020 42.103 42.059 0.041 0.000 1.103 70 L HN 0.206 nan 8.230 nan 0.000 0.468 71 L N 0.063 121.324 121.223 0.063 0.000 2.331 71 L HA 0.649 4.992 4.340 0.005 0.000 0.275 71 L C 0.266 177.155 176.870 0.031 0.000 1.022 71 L CA -0.592 54.284 54.840 0.060 0.000 0.812 71 L CB 1.674 43.789 42.059 0.093 0.000 1.257 71 L HN -0.086 nan 8.230 nan 0.000 0.435 72 A N 3.409 126.240 122.820 0.018 0.000 2.302 72 A HA 0.727 5.050 4.320 0.005 0.000 0.285 72 A C -2.404 175.171 177.584 -0.015 0.000 1.105 72 A CA -1.444 50.595 52.037 0.003 0.000 0.816 72 A CB 0.057 19.060 19.000 0.005 0.000 1.067 72 A HN 0.412 nan 8.150 nan 0.000 0.489 73 P HA 0.391 nan 4.420 nan 0.000 0.272 73 P C -0.743 176.531 177.300 -0.043 0.000 1.223 73 P CA 0.212 63.285 63.100 -0.046 0.000 0.784 73 P CB 0.542 32.216 31.700 -0.043 0.000 0.923 74 I N 0.182 120.714 120.570 -0.064 0.000 2.693 74 I HA 0.222 4.394 4.170 0.005 0.000 0.303 74 I C 0.751 176.832 176.117 -0.059 0.000 1.025 74 I CA -1.011 60.255 61.300 -0.056 0.000 1.086 74 I CB 1.870 39.822 38.000 -0.079 0.000 1.268 74 I HN 0.257 nan 8.210 nan 0.000 0.440 75 S N 2.933 118.608 115.700 -0.042 0.000 2.546 75 S HA -0.047 4.426 4.470 0.005 0.000 0.290 75 S C 1.161 175.728 174.600 -0.055 0.000 1.290 75 S CA -0.018 58.159 58.200 -0.039 0.000 1.069 75 S CB 0.507 63.693 63.200 -0.023 0.000 0.846 75 S HN 0.703 nan 8.310 nan 0.000 0.495 76 E N 2.647 122.813 120.200 -0.056 0.000 2.204 76 E HA -0.144 4.209 4.350 0.005 0.000 0.195 76 E C 1.350 177.917 176.600 -0.056 0.000 0.990 76 E CA 1.050 57.411 56.400 -0.066 0.000 0.821 76 E CB 0.052 29.717 29.700 -0.059 0.000 0.750 76 E HN 0.698 nan 8.360 nan 0.000 0.477 77 Q N -0.457 119.318 119.800 -0.041 0.000 2.167 77 Q HA -0.049 4.294 4.340 0.005 0.000 0.202 77 Q C 2.064 178.042 176.000 -0.037 0.000 0.970 77 Q CA 1.196 56.979 55.803 -0.034 0.000 0.855 77 Q CB -0.560 28.165 28.738 -0.021 0.000 0.911 77 Q HN 0.218 nan 8.270 nan 0.000 0.438 78 T N 1.188 115.718 114.554 -0.040 0.000 2.851 78 T HA 0.058 4.411 4.350 0.005 0.000 0.262 78 T C 1.968 176.632 174.700 -0.060 0.000 1.043 78 T CA 0.398 62.473 62.100 -0.042 0.000 1.140 78 T CB -0.073 68.773 68.868 -0.036 0.000 0.872 78 T HN 0.169 nan 8.240 nan 0.000 0.446 79 I N 1.311 121.835 120.570 -0.077 0.000 2.208 79 I HA -0.215 3.958 4.170 0.005 0.000 0.245 79 I C 2.704 178.768 176.117 -0.088 0.000 1.097 79 I CA 1.101 62.340 61.300 -0.102 0.000 1.363 79 I CB -0.304 37.616 38.000 -0.134 0.000 1.051 79 I HN 0.175 nan 8.210 nan 0.000 0.413 80 Q N 0.372 120.129 119.800 -0.072 0.000 2.226 80 Q HA -0.203 4.140 4.340 0.005 0.000 0.204 80 Q C 2.128 178.097 176.000 -0.053 0.000 0.975 80 Q CA 1.125 56.892 55.803 -0.060 0.000 0.866 80 Q CB -0.393 28.316 28.738 -0.048 0.000 0.915 80 Q HN 0.553 nan 8.270 nan 0.000 0.440 81 Q N -0.396 119.373 119.800 -0.051 0.000 2.181 81 Q HA -0.090 4.253 4.340 0.005 0.000 0.205 81 Q C 1.572 177.541 176.000 -0.052 0.000 0.980 81 Q CA 1.848 57.623 55.803 -0.047 0.000 0.862 81 Q CB -0.355 28.354 28.738 -0.049 0.000 0.905 81 Q HN 0.602 nan 8.270 nan 0.000 0.429 82 T N -4.129 110.387 114.554 -0.063 0.000 3.084 82 T HA 0.522 4.875 4.350 0.005 0.000 0.270 82 T C 0.649 175.296 174.700 -0.089 0.000 1.008 82 T CA 0.173 62.228 62.100 -0.074 0.000 0.900 82 T CB 0.383 69.208 68.868 -0.073 0.000 1.084 82 T HN 0.129 nan 8.240 nan 0.000 0.538 83 A N 2.020 124.795 122.820 -0.075 0.000 3.063 83 A HA 0.379 4.702 4.320 0.005 0.000 0.263 83 A C 0.558 178.115 177.584 -0.046 0.000 1.736 83 A CA -0.513 51.478 52.037 -0.076 0.000 1.408 83 A CB -0.428 18.526 19.000 -0.077 0.000 1.108 83 A HN 0.600 nan 8.150 nan 0.000 0.621 84 Q N 0.613 120.388 119.800 -0.042 0.000 2.312 84 Q HA 0.191 4.534 4.340 0.005 0.000 0.236 84 Q C -0.306 175.736 176.000 0.069 0.000 0.965 84 Q CA -0.353 55.469 55.803 0.031 0.000 0.894 84 Q CB 0.975 29.759 28.738 0.077 0.000 1.225 84 Q HN 0.524 nan 8.270 nan 0.000 0.478 85 K N 0.124 120.583 120.400 0.100 0.000 2.511 85 K HA 0.035 4.358 4.320 0.005 0.000 0.280 85 K C 0.792 177.492 176.600 0.166 0.000 1.008 85 K CA 1.160 57.501 56.287 0.091 0.000 1.050 85 K CB 0.053 32.589 32.500 0.060 0.000 0.889 85 K HN 0.906 nan 8.250 nan 0.000 0.484 86 G N 1.139 110.004 108.800 0.109 0.000 2.217 86 G HA2 -0.248 3.715 3.960 0.005 0.000 0.246 86 G HA3 -0.248 3.715 3.960 0.005 0.000 0.246 86 G C 0.084 175.042 174.900 0.097 0.000 0.990 86 G CA -0.107 45.080 45.100 0.144 0.000 0.627 86 G HN 0.454 nan 8.290 nan 0.000 0.522 87 V N 3.797 123.709 119.914 -0.002 0.000 2.508 87 V HA 0.399 4.522 4.120 0.005 0.000 0.281 87 V C -1.184 174.757 176.094 -0.255 0.000 1.041 87 V CA -1.015 61.129 62.300 -0.261 0.000 1.016 87 V CB 1.105 32.777 31.823 -0.252 0.000 0.984 87 V HN 0.244 nan 8.190 nan 0.000 0.478 88 P HA 0.180 nan 4.420 nan 0.000 0.265 88 P C -0.861 176.405 177.300 -0.057 0.000 1.193 88 P CA 0.145 63.178 63.100 -0.111 0.000 0.765 88 P CB 0.429 32.133 31.700 0.006 0.000 0.823 89 L N 1.813 122.971 121.223 -0.109 0.000 2.341 89 L HA 0.556 4.899 4.340 0.005 0.000 0.278 89 L C 0.527 177.088 176.870 -0.514 0.000 1.005 89 L CA -1.309 53.336 54.840 -0.325 0.000 0.818 89 L CB 1.847 43.772 42.059 -0.223 0.000 1.259 89 L HN 0.336 nan 8.230 nan 0.000 0.418 90 A N 4.785 126.897 122.820 -1.181 0.000 2.515 90 A HA 0.290 4.613 4.320 0.005 0.000 0.263 90 A C -1.461 175.838 177.584 -0.475 0.000 1.096 90 A CA -0.889 50.451 52.037 -1.161 0.000 0.769 90 A CB -0.202 17.652 19.000 -1.911 0.000 1.040 90 A HN 0.609 nan 8.150 nan 0.000 0.505 91 P HA -0.098 nan 4.420 nan 0.000 0.220 91 P C 0.648 177.876 177.300 -0.119 0.000 1.148 91 P CA 1.329 64.360 63.100 -0.115 0.000 0.803 91 P CB 0.181 31.866 31.700 -0.025 0.000 0.782 92 K N -0.192 120.130 120.400 -0.130 0.000 2.387 92 K HA 0.112 4.435 4.320 0.005 0.000 0.198 92 K C 0.351 176.855 176.600 -0.161 0.000 1.022 92 K CA -0.143 56.081 56.287 -0.104 0.000 1.128 92 K CB 0.080 32.555 32.500 -0.041 0.000 0.853 92 K HN -0.069 nan 8.250 nan 0.000 0.523 93 K N 1.120 121.361 120.400 -0.265 0.000 3.069 93 K HA -0.164 4.159 4.320 0.005 0.000 0.267 93 K C -0.603 175.847 176.600 -0.250 0.000 1.082 93 K CA 1.391 57.514 56.287 -0.272 0.000 0.782 93 K CB -1.569 30.827 32.500 -0.173 0.000 1.230 93 K HN 0.441 nan 8.250 nan 0.000 0.488 94 D N -0.399 119.824 120.400 -0.295 0.000 2.538 94 D HA 0.095 4.738 4.640 0.005 0.000 0.231 94 D C 0.534 176.758 176.300 -0.126 0.000 1.229 94 D CA -0.339 53.566 54.000 -0.158 0.000 0.828 94 D CB -0.172 40.602 40.800 -0.043 0.000 1.035 94 D HN 0.465 nan 8.370 nan 0.000 0.495 95 W N -0.724 120.444 121.300 -0.220 0.000 2.982 95 W HA 0.601 5.261 4.660 -0.001 0.000 0.344 95 W C -2.301 174.081 176.519 -0.229 0.000 1.215 95 W CA -1.272 55.839 57.345 -0.390 0.000 1.182 95 W CB 0.495 29.447 29.460 -0.846 0.000 1.437 95 W HN -0.182 nan 8.180 nan 0.000 0.570 96 I N 2.003 122.698 120.570 0.207 0.000 2.692 96 I HA 0.609 4.782 4.170 0.005 0.000 0.293 96 I C -0.602 175.704 176.117 0.316 0.000 1.200 96 I CA -0.604 60.779 61.300 0.140 0.000 1.036 96 I CB 1.971 39.969 38.000 -0.003 0.000 1.258 96 I HN 0.676 nan 8.210 nan 0.000 0.421 97 A N 6.919 129.912 122.820 0.288 0.000 2.366 97 A HA 0.535 4.858 4.320 0.005 0.000 0.272 97 A C 0.060 177.693 177.584 0.082 0.000 1.135 97 A CA -0.199 51.963 52.037 0.208 0.000 0.804 97 A CB 0.632 19.687 19.000 0.091 0.000 1.064 97 A HN 0.872 nan 8.150 nan 0.000 0.499 98 L N 1.685 122.953 121.223 0.076 0.000 2.526 98 L HA 0.206 4.549 4.340 0.005 0.000 0.210 98 L C 0.966 177.844 176.870 0.014 0.000 1.048 98 L CA 0.899 55.753 54.840 0.023 0.000 0.852 98 L CB 0.145 42.220 42.059 0.026 0.000 1.128 98 L HN 0.852 nan 8.230 nan 0.000 0.482 99 S N -1.369 114.356 115.700 0.040 0.000 2.656 99 S HA 0.799 5.272 4.470 0.005 0.000 0.273 99 S C -0.649 173.981 174.600 0.050 0.000 1.168 99 S CA -0.263 57.954 58.200 0.029 0.000 0.817 99 S CB 1.938 65.127 63.200 -0.018 0.000 1.146 99 S HN 0.056 nan 8.310 nan 0.000 0.475 100 G N -0.153 108.674 108.800 0.045 0.000 2.642 100 G HA2 0.732 4.695 3.960 0.005 0.000 0.293 100 G HA3 0.732 4.695 3.960 0.005 0.000 0.293 100 G C -1.652 173.316 174.900 0.113 0.000 1.341 100 G CA -1.022 44.038 45.100 -0.067 0.000 0.916 100 G HN 0.742 nan 8.290 nan 0.000 0.474 101 R N -0.262 120.258 120.500 0.033 0.000 2.686 101 R HA 0.704 5.047 4.340 0.005 0.000 0.286 101 R C -0.829 175.559 176.300 0.146 0.000 0.969 101 R CA -0.673 55.547 56.100 0.201 0.000 0.898 101 R CB 2.355 32.758 30.300 0.172 0.000 1.183 101 R HN 0.521 nan 8.270 nan 0.000 0.456 102 S N 1.245 117.104 115.700 0.264 0.000 2.513 102 S HA 0.456 4.929 4.470 0.005 0.000 0.299 102 S C -0.566 174.106 174.600 0.120 0.000 1.087 102 S CA -0.886 57.394 58.200 0.132 0.000 1.012 102 S CB 0.892 64.190 63.200 0.163 0.000 1.044 102 S HN 0.359 nan 8.310 nan 0.000 0.485 103 R N 1.896 122.412 120.500 0.026 0.000 2.643 103 R HA 0.486 4.829 4.340 0.005 0.000 0.270 103 R C -0.320 175.909 176.300 -0.119 0.000 1.061 103 R CA -0.158 55.928 56.100 -0.024 0.000 1.107 103 R CB 0.763 31.030 30.300 -0.055 0.000 0.999 103 R HN 0.484 nan 8.270 nan 0.000 0.460 104 V N 1.477 121.275 119.914 -0.193 0.000 3.206 104 V HA 0.363 4.486 4.120 0.005 0.000 0.305 104 V C -1.166 174.733 176.094 -0.325 0.000 1.257 104 V CA -0.827 61.219 62.300 -0.423 0.000 1.057 104 V CB 2.935 34.404 31.823 -0.589 0.000 1.075 104 V HN 0.385 nan 8.190 nan 0.000 0.443 105 V N 3.746 123.447 119.914 -0.355 0.000 2.347 105 V HA 0.464 4.587 4.120 0.005 0.000 0.280 105 V C -0.076 175.929 176.094 -0.148 0.000 1.021 105 V CA -0.431 61.716 62.300 -0.255 0.000 0.847 105 V CB 1.415 33.095 31.823 -0.239 0.000 0.990 105 V HN 0.642 nan 8.190 nan 0.000 0.444 106 V N 8.017 127.847 119.914 -0.140 0.000 2.481 106 V HA 0.734 4.857 4.120 0.005 0.000 0.286 106 V C -0.869 175.250 176.094 0.042 0.000 1.042 106 V CA -0.207 62.017 62.300 -0.126 0.000 0.928 106 V CB 1.441 33.168 31.823 -0.160 0.000 0.986 106 V HN 0.858 nan 8.190 nan 0.000 0.462 107 Y N 2.791 123.021 120.300 -0.117 0.000 2.562 107 Y HA 0.611 5.164 4.550 0.005 0.000 0.345 107 Y C -0.689 175.231 175.900 0.032 0.000 1.045 107 Y CA -1.799 56.294 58.100 -0.013 0.000 1.028 107 Y CB 1.210 39.688 38.460 0.030 0.000 1.297 107 Y HN 0.569 nan 8.280 nan 0.000 0.463 108 D N 2.222 122.707 120.400 0.143 0.000 2.342 108 D HA 0.005 4.648 4.640 0.005 0.000 0.260 108 D C 0.900 177.331 176.300 0.218 0.000 1.278 108 D CA 0.271 54.336 54.000 0.109 0.000 0.910 108 D CB 0.115 40.995 40.800 0.133 0.000 1.079 108 D HN 0.960 nan 8.370 nan 0.000 0.496 109 H N 0.589 119.607 119.070 -0.087 0.000 2.559 109 H HA -0.043 4.516 4.556 0.005 0.000 0.273 109 H C 1.360 176.749 175.328 0.101 0.000 1.000 109 H CA 0.998 57.074 56.048 0.047 0.000 1.195 109 H CB 0.231 29.959 29.762 -0.055 0.000 1.368 109 H HN 0.330 nan 8.280 nan 0.000 0.592 110 T N -1.439 113.156 114.554 0.068 0.000 3.043 110 T HA 0.048 4.401 4.350 0.005 0.000 0.263 110 T C 1.569 176.283 174.700 0.024 0.000 1.094 110 T CA 0.535 62.606 62.100 -0.048 0.000 1.127 110 T CB 0.098 68.965 68.868 -0.001 0.000 0.905 110 T HN 0.452 nan 8.240 nan 0.000 0.490 111 K N -0.139 120.318 120.400 0.095 0.000 2.399 111 K HA 0.436 4.759 4.320 0.005 0.000 0.196 111 K C 0.190 176.853 176.600 0.106 0.000 1.117 111 K CA 0.129 56.468 56.287 0.087 0.000 0.965 111 K CB 0.620 33.175 32.500 0.093 0.000 0.983 111 K HN 0.285 nan 8.250 nan 0.000 0.531 112 L N 0.582 121.925 121.223 0.200 0.000 2.333 112 L HA 0.375 4.718 4.340 0.005 0.000 0.263 112 L C -0.231 176.777 176.870 0.229 0.000 1.014 112 L CA -0.865 54.081 54.840 0.177 0.000 0.820 112 L CB 2.105 44.281 42.059 0.195 0.000 1.352 112 L HN -0.005 nan 8.230 nan 0.000 0.421 113 S N -1.024 114.720 115.700 0.073 0.000 2.745 113 S HA 0.392 4.865 4.470 0.005 0.000 0.306 113 S C 0.427 174.952 174.600 -0.124 0.000 1.137 113 S CA -0.724 57.528 58.200 0.086 0.000 0.900 113 S CB 1.722 64.962 63.200 0.065 0.000 1.176 113 S HN 0.688 nan 8.310 nan 0.000 0.520 114 E N 0.341 120.505 120.200 -0.059 0.000 2.204 114 E HA -0.084 4.269 4.350 0.005 0.000 0.195 114 E C 1.480 177.995 176.600 -0.141 0.000 0.990 114 E CA 0.686 56.997 56.400 -0.149 0.000 0.821 114 E CB -0.071 29.656 29.700 0.046 0.000 0.750 114 E HN 0.454 nan 8.360 nan 0.000 0.477 115 K N 0.760 121.121 120.400 -0.065 0.000 2.280 115 K HA -0.134 4.189 4.320 0.005 0.000 0.202 115 K C 1.072 177.624 176.600 -0.080 0.000 1.047 115 K CA 0.853 57.108 56.287 -0.053 0.000 0.942 115 K CB 0.048 32.534 32.500 -0.023 0.000 0.739 115 K HN 0.163 nan 8.250 nan 0.000 0.457 116 D N 0.011 120.348 120.400 -0.105 0.000 2.355 116 D HA -0.017 4.626 4.640 0.005 0.000 0.218 116 D C 0.888 177.173 176.300 -0.025 0.000 1.004 116 D CA 0.448 54.400 54.000 -0.080 0.000 0.880 116 D CB 0.248 41.007 40.800 -0.068 0.000 0.911 116 D HN 0.071 nan 8.370 nan 0.000 0.528 117 M N 0.903 120.387 119.600 -0.193 0.000 2.227 117 M HA 0.141 4.624 4.480 0.005 0.000 0.316 117 M C 0.787 176.988 176.300 -0.166 0.000 1.144 117 M CA 0.052 55.169 55.300 -0.307 0.000 1.121 117 M CB 0.847 32.732 32.600 -1.192 0.000 1.440 117 M HN -0.205 nan 8.290 nan 0.000 0.473 118 E N 0.771 120.881 120.200 -0.150 0.000 2.232 118 E HA 0.261 4.614 4.350 0.005 0.000 0.265 118 E C 0.265 176.952 176.600 0.145 0.000 1.001 118 E CA -0.628 55.702 56.400 -0.118 0.000 0.870 118 E CB 1.009 30.408 29.700 -0.502 0.000 1.175 118 E HN 0.277 nan 8.360 nan 0.000 0.407 119 K N 0.085 120.560 120.400 0.126 0.000 2.228 119 K HA 0.065 4.388 4.320 0.005 0.000 0.202 119 K C 0.778 177.555 176.600 0.295 0.000 1.051 119 K CA 0.413 56.836 56.287 0.227 0.000 0.960 119 K CB 0.149 32.708 32.500 0.098 0.000 0.743 119 K HN 0.322 nan 8.250 nan 0.000 0.458 120 S N -1.205 114.610 115.700 0.191 0.000 2.546 120 S HA 0.243 4.716 4.470 0.005 0.000 0.274 120 S C 0.452 175.171 174.600 0.197 0.000 1.121 120 S CA -0.648 57.653 58.200 0.168 0.000 0.887 120 S CB 1.736 64.997 63.200 0.101 0.000 1.094 120 S HN -0.144 nan 8.310 nan 0.000 0.474 121 V N 5.305 125.316 119.914 0.162 0.000 2.720 121 V HA -0.014 4.109 4.120 0.005 0.000 0.256 121 V C 1.811 178.093 176.094 0.314 0.000 1.082 121 V CA 1.840 64.300 62.300 0.267 0.000 1.101 121 V CB -0.821 31.014 31.823 0.020 0.000 0.693 121 V HN 0.852 nan 8.190 nan 0.000 0.479 122 L N -0.232 121.054 121.223 0.105 0.000 2.083 122 L HA -0.149 4.193 4.340 0.005 0.000 0.209 122 L C 2.171 179.204 176.870 0.272 0.000 1.083 122 L CA 1.832 56.772 54.840 0.167 0.000 0.752 122 L CB -0.622 41.467 42.059 0.049 0.000 0.899 122 L HN 0.346 nan 8.230 nan 0.000 0.433 123 D N -1.169 119.298 120.400 0.112 0.000 2.348 123 D HA -0.149 4.494 4.640 0.005 0.000 0.216 123 D C 1.793 178.028 176.300 -0.108 0.000 0.970 123 D CA 0.929 54.929 54.000 0.000 0.000 0.889 123 D CB -0.038 40.721 40.800 -0.067 0.000 0.912 123 D HN 0.351 nan 8.370 nan 0.000 0.524 124 Y N 0.795 121.077 120.300 -0.030 0.000 2.509 124 Y HA 0.080 4.633 4.550 0.005 0.000 0.293 124 Y C 1.925 177.747 175.900 -0.130 0.000 1.133 124 Y CA 0.456 58.327 58.100 -0.382 0.000 1.283 124 Y CB 0.014 38.210 38.460 -0.440 0.000 1.001 124 Y HN -0.103 nan 8.280 nan 0.000 0.555 125 A N 0.438 123.312 122.820 0.089 0.000 2.734 125 A HA 0.308 4.631 4.320 0.005 0.000 0.279 125 A C 0.540 178.152 177.584 0.046 0.000 1.386 125 A CA 0.205 52.214 52.037 -0.048 0.000 0.987 125 A CB -1.174 17.656 19.000 -0.282 0.000 1.041 125 A HN 0.229 nan 8.150 nan 0.000 0.569 126 T N -5.119 109.523 114.554 0.147 0.000 2.926 126 T HA 0.570 4.923 4.350 0.005 0.000 0.289 126 T C -2.454 172.330 174.700 0.141 0.000 1.054 126 T CA -1.881 60.299 62.100 0.133 0.000 1.015 126 T CB 1.690 70.643 68.868 0.141 0.000 1.167 126 T HN -0.103 nan 8.240 nan 0.000 0.526 127 P HA -0.050 nan 4.420 nan 0.000 0.221 127 P C 1.139 178.437 177.300 -0.003 0.000 1.145 127 P CA 0.806 63.926 63.100 0.034 0.000 0.795 127 P CB 0.003 31.709 31.700 0.009 0.000 0.775 128 K N -1.534 118.840 120.400 -0.043 0.000 2.209 128 K HA -0.130 4.193 4.320 0.005 0.000 0.204 128 K C 1.299 177.675 176.600 -0.372 0.000 1.048 128 K CA 1.115 57.260 56.287 -0.237 0.000 0.940 128 K CB -1.227 31.061 32.500 -0.354 0.000 0.729 128 K HN 0.404 nan 8.250 nan 0.000 0.451 129 W N 1.884 123.179 121.300 -0.008 0.000 3.239 129 W HA 0.236 4.899 4.660 0.006 0.000 0.368 129 W C 0.140 176.675 176.519 0.026 0.000 1.154 129 W CA -0.876 56.483 57.345 0.024 0.000 1.860 129 W CB 0.079 29.577 29.460 0.064 0.000 1.094 129 W HN -0.155 nan 8.180 nan 0.000 0.643 130 K N 0.956 121.438 120.400 0.138 0.000 2.466 130 K HA 0.184 4.507 4.320 0.005 0.000 0.278 130 K C 1.374 178.032 176.600 0.097 0.000 1.048 130 K CA 1.433 57.779 56.287 0.098 0.000 1.088 130 K CB 0.009 32.532 32.500 0.040 0.000 0.884 130 K HN 0.261 nan 8.250 nan 0.000 0.478 131 G N 3.733 112.599 108.800 0.109 0.000 2.166 131 G HA2 -0.315 3.648 3.960 0.005 0.000 0.260 131 G HA3 -0.315 3.648 3.960 0.005 0.000 0.260 131 G C 0.405 175.392 174.900 0.145 0.000 0.986 131 G CA 0.867 46.026 45.100 0.099 0.000 0.683 131 G HN 0.731 nan 8.290 nan 0.000 0.527 132 K N -1.197 119.337 120.400 0.224 0.000 2.438 132 K HA 0.443 4.766 4.320 0.005 0.000 0.206 132 K C -0.109 176.730 176.600 0.399 0.000 1.081 132 K CA -0.282 56.184 56.287 0.299 0.000 1.053 132 K CB 1.083 33.770 32.500 0.311 0.000 0.908 132 K HN 0.348 nan 8.250 nan 0.000 0.556 133 I N 0.646 121.413 120.570 0.328 0.000 2.439 133 I HA 0.351 4.524 4.170 0.005 0.000 0.285 133 I C -0.405 175.861 176.117 0.248 0.000 1.021 133 I CA -0.555 60.881 61.300 0.226 0.000 1.091 133 I CB 1.301 39.370 38.000 0.116 0.000 1.242 133 I HN 0.024 nan 8.210 nan 0.000 0.439 134 G N 6.497 115.445 108.800 0.247 0.000 2.420 134 G HA2 0.495 4.458 3.960 0.005 0.000 0.284 134 G HA3 0.495 4.458 3.960 0.005 0.000 0.284 134 G C -1.428 173.652 174.900 0.299 0.000 1.177 134 G CA -0.201 45.112 45.100 0.355 0.000 0.841 134 G HN 0.714 nan 8.290 nan 0.000 0.527 135 Y N -1.545 118.817 120.300 0.103 0.000 2.625 135 Y HA 0.678 5.231 4.550 0.005 0.000 0.338 135 Y C -1.138 174.715 175.900 -0.079 0.000 1.123 135 Y CA -1.939 56.158 58.100 -0.003 0.000 1.046 135 Y CB 1.427 39.861 38.460 -0.043 0.000 1.299 135 Y HN 0.419 nan 8.280 nan 0.000 0.464 136 V N 2.354 122.144 119.914 -0.207 0.000 2.385 136 V HA 0.223 4.346 4.120 0.005 0.000 0.277 136 V C 0.622 176.414 176.094 -0.503 0.000 1.012 136 V CA 0.074 62.188 62.300 -0.311 0.000 0.832 136 V CB 0.483 32.230 31.823 -0.127 0.000 1.028 136 V HN 1.034 nan 8.190 nan 0.000 0.436 137 S N 2.021 117.322 115.700 -0.665 0.000 2.428 137 S HA -0.137 4.336 4.470 0.005 0.000 0.230 137 S C 1.654 176.070 174.600 -0.306 0.000 1.014 137 S CA 1.306 59.010 58.200 -0.827 0.000 0.957 137 S CB -0.299 62.623 63.200 -0.463 0.000 0.784 137 S HN 0.873 nan 8.310 nan 0.000 0.499 138 T N 0.254 114.699 114.554 -0.182 0.000 3.169 138 T HA 0.245 4.598 4.350 0.005 0.000 0.250 138 T C 0.645 175.355 174.700 0.016 0.000 1.111 138 T CA 0.135 62.204 62.100 -0.053 0.000 1.010 138 T CB -0.388 68.446 68.868 -0.057 0.000 0.984 138 T HN 0.447 nan 8.240 nan 0.000 0.537 139 S N -0.107 115.623 115.700 0.049 0.000 2.585 139 S HA 0.586 5.059 4.470 0.005 0.000 0.277 139 S C 1.655 176.367 174.600 0.187 0.000 1.241 139 S CA -0.216 58.056 58.200 0.121 0.000 1.041 139 S CB 1.238 64.515 63.200 0.128 0.000 0.987 139 S HN 0.271 nan 8.310 nan 0.000 0.512 140 G N 1.985 110.876 108.800 0.152 0.000 2.408 140 G HA2 0.033 3.996 3.960 0.005 0.000 0.217 140 G HA3 0.033 3.996 3.960 0.005 0.000 0.217 140 G C 1.475 176.463 174.900 0.146 0.000 1.150 140 G CA 0.628 45.808 45.100 0.133 0.000 0.776 140 G HN 1.100 nan 8.290 nan 0.000 0.542 141 A N 0.142 123.065 122.820 0.171 0.000 2.014 141 A HA 0.180 4.503 4.320 0.005 0.000 0.218 141 A C 2.065 179.747 177.584 0.164 0.000 1.163 141 A CA 1.167 53.294 52.037 0.150 0.000 0.652 141 A CB -0.438 18.662 19.000 0.166 0.000 0.808 141 A HN 0.376 nan 8.150 nan 0.000 0.449 142 F N 0.283 120.290 119.950 0.096 0.000 2.134 142 F HA -0.139 4.391 4.527 0.005 0.000 0.299 142 F C 1.871 177.742 175.800 0.118 0.000 1.097 142 F CA 1.768 59.846 58.000 0.131 0.000 1.264 142 F CB -0.199 38.888 39.000 0.145 0.000 1.001 142 F HN 0.223 nan 8.300 nan 0.000 0.479 143 L N 0.299 121.682 121.223 0.266 0.000 2.042 143 L HA -0.218 4.125 4.340 0.005 0.000 0.210 143 L C 2.391 179.262 176.870 0.002 0.000 1.076 143 L CA 1.644 56.564 54.840 0.133 0.000 0.749 143 L CB -0.585 41.566 42.059 0.153 0.000 0.893 143 L HN 0.100 nan 8.230 nan 0.000 0.432 144 E N -0.327 119.878 120.200 0.009 0.000 2.118 144 E HA -0.307 4.046 4.350 0.005 0.000 0.195 144 E C 2.039 178.583 176.600 -0.093 0.000 0.992 144 E CA 1.445 57.830 56.400 -0.026 0.000 0.804 144 E CB -0.215 29.482 29.700 -0.005 0.000 0.741 144 E HN 0.573 nan 8.360 nan 0.000 0.458 145 Q N 1.083 120.796 119.800 -0.145 0.000 2.084 145 Q HA -0.109 4.234 4.340 0.005 0.000 0.202 145 Q C 2.167 177.966 176.000 -0.336 0.000 0.978 145 Q CA 1.359 57.008 55.803 -0.258 0.000 0.844 145 Q CB -0.285 28.258 28.738 -0.324 0.000 0.898 145 Q HN 0.095 nan 8.270 nan 0.000 0.426 146 V N -0.406 119.318 119.914 -0.317 0.000 2.343 146 V HA -0.241 3.881 4.120 0.005 0.000 0.247 146 V C 2.308 178.303 176.094 -0.166 0.000 1.051 146 V CA 1.591 63.747 62.300 -0.241 0.000 1.036 146 V CB -0.625 31.117 31.823 -0.136 0.000 0.654 146 V HN 0.281 nan 8.190 nan 0.000 0.451 147 V N 0.407 120.253 119.914 -0.115 0.000 2.287 147 V HA -0.302 3.821 4.120 0.005 0.000 0.248 147 V C 2.736 178.787 176.094 -0.072 0.000 1.053 147 V CA 2.213 64.474 62.300 -0.064 0.000 1.027 147 V CB -1.223 30.584 31.823 -0.026 0.000 0.646 147 V HN 0.570 nan 8.190 nan 0.000 0.447 148 A N -0.517 122.241 122.820 -0.103 0.000 1.908 148 A HA -0.180 4.143 4.320 0.005 0.000 0.218 148 A C 2.249 179.753 177.584 -0.134 0.000 1.181 148 A CA 1.879 53.854 52.037 -0.103 0.000 0.627 148 A CB -0.569 18.365 19.000 -0.110 0.000 0.818 148 A HN 0.495 nan 8.150 nan 0.000 0.445 149 L N -0.503 120.594 121.223 -0.210 0.000 1.989 149 L HA -0.223 4.120 4.340 0.005 0.000 0.211 149 L C 2.953 179.751 176.870 -0.121 0.000 1.071 149 L CA 1.744 56.448 54.840 -0.228 0.000 0.749 149 L CB -0.501 41.347 42.059 -0.352 0.000 0.890 149 L HN 0.372 nan 8.230 nan 0.000 0.431 150 S N -0.314 115.337 115.700 -0.082 0.000 2.353 150 S HA -0.213 4.260 4.470 0.005 0.000 0.222 150 S C 1.867 176.468 174.600 0.002 0.000 1.035 150 S CA 1.428 59.621 58.200 -0.011 0.000 1.025 150 S CB -0.176 63.050 63.200 0.043 0.000 0.902 150 S HN 0.359 nan 8.310 nan 0.000 0.440 151 K N 0.591 120.987 120.400 -0.006 0.000 2.063 151 K HA -0.031 4.292 4.320 0.005 0.000 0.208 151 K C 2.150 178.743 176.600 -0.013 0.000 1.048 151 K CA 1.380 57.667 56.287 -0.000 0.000 0.928 151 K CB -0.234 32.266 32.500 0.001 0.000 0.713 151 K HN 0.369 nan 8.250 nan 0.000 0.442 152 M N -0.087 119.492 119.600 -0.035 0.000 2.357 152 M HA -0.031 4.452 4.480 0.005 0.000 0.266 152 M C 1.443 177.722 176.300 -0.035 0.000 1.095 152 M CA 1.168 56.446 55.300 -0.037 0.000 1.156 152 M CB 0.438 33.002 32.600 -0.060 0.000 1.365 152 M HN -0.085 nan 8.290 nan 0.000 0.447 153 K N -0.336 120.037 120.400 -0.044 0.000 2.450 153 K HA 0.355 4.678 4.320 0.005 0.000 0.206 153 K C 0.295 176.887 176.600 -0.015 0.000 1.148 153 K CA 0.515 56.782 56.287 -0.034 0.000 1.014 153 K CB 1.540 34.006 32.500 -0.057 0.000 0.966 153 K HN 0.362 nan 8.250 nan 0.000 0.566 154 G N 1.983 110.780 108.800 -0.006 0.000 2.650 154 G HA2 -0.165 3.798 3.960 0.005 0.000 0.686 154 G HA3 -0.165 3.798 3.960 0.005 0.000 0.686 154 G C -0.240 174.677 174.900 0.029 0.000 1.205 154 G CA -0.397 44.713 45.100 0.018 0.000 0.781 154 G HN -0.050 nan 8.290 nan 0.000 0.648 155 D N 0.242 120.680 120.400 0.064 0.000 2.144 155 D HA -0.068 4.575 4.640 0.005 0.000 0.199 155 D C 2.405 178.740 176.300 0.059 0.000 0.984 155 D CA 1.407 55.455 54.000 0.081 0.000 0.834 155 D CB 0.054 40.940 40.800 0.142 0.000 0.955 155 D HN 0.571 nan 8.370 nan 0.000 0.465 156 K N 0.338 120.768 120.400 0.050 0.000 2.009 156 K HA -0.113 4.210 4.320 0.005 0.000 0.210 156 K C 2.204 178.833 176.600 0.049 0.000 1.049 156 K CA 0.834 57.148 56.287 0.046 0.000 0.929 156 K CB -0.313 32.208 32.500 0.036 0.000 0.714 156 K HN -0.009 nan 8.250 nan 0.000 0.440 157 V N 1.391 121.328 119.914 0.037 0.000 2.255 157 V HA -0.306 3.817 4.120 0.005 0.000 0.247 157 V C 2.400 178.531 176.094 0.061 0.000 1.051 157 V CA 2.128 64.451 62.300 0.038 0.000 1.018 157 V CB -0.797 31.028 31.823 0.005 0.000 0.641 157 V HN 0.425 nan 8.190 nan 0.000 0.445 158 A N -0.370 122.467 122.820 0.029 0.000 1.892 158 A HA -0.267 4.056 4.320 0.005 0.000 0.218 158 A C 2.183 179.852 177.584 0.141 0.000 1.188 158 A CA 2.463 54.528 52.037 0.046 0.000 0.631 158 A CB -0.679 18.315 19.000 -0.009 0.000 0.822 158 A HN 0.472 nan 8.150 nan 0.000 0.447 159 L N 0.210 121.489 121.223 0.094 0.000 2.093 159 L HA -0.111 4.232 4.340 0.005 0.000 0.208 159 L C 1.993 178.923 176.870 0.100 0.000 1.085 159 L CA 2.440 57.334 54.840 0.090 0.000 0.755 159 L CB -0.788 41.309 42.059 0.062 0.000 0.904 159 L HN 0.496 nan 8.230 nan 0.000 0.435 160 N N -1.216 117.548 118.700 0.106 0.000 2.166 160 N HA -0.294 4.449 4.740 0.005 0.000 0.186 160 N C 1.723 177.320 175.510 0.144 0.000 1.019 160 N CA 1.690 54.801 53.050 0.101 0.000 0.856 160 N CB -0.502 38.038 38.487 0.090 0.000 0.993 160 N HN 0.556 nan 8.380 nan 0.000 0.426 161 W N 0.814 122.100 121.300 -0.024 0.000 2.358 161 W HA 0.011 4.674 4.660 0.005 0.000 0.303 161 W C 1.673 178.166 176.519 -0.044 0.000 1.208 161 W CA 1.100 58.424 57.345 -0.035 0.000 1.274 161 W CB -0.271 29.160 29.460 -0.049 0.000 1.138 161 W HN 0.065 nan 8.180 nan 0.000 0.515 162 L N 0.519 121.805 121.223 0.105 0.000 2.093 162 L HA -0.179 4.164 4.340 0.005 0.000 0.208 162 L C 2.433 179.211 176.870 -0.152 0.000 1.085 162 L CA 1.444 56.229 54.840 -0.091 0.000 0.755 162 L CB -0.878 41.231 42.059 0.082 0.000 0.904 162 L HN -0.114 nan 8.230 nan 0.000 0.435 163 K N 0.253 120.618 120.400 -0.058 0.000 2.063 163 K HA -0.130 4.193 4.320 0.005 0.000 0.208 163 K C 2.116 178.654 176.600 -0.103 0.000 1.048 163 K CA 1.438 57.693 56.287 -0.055 0.000 0.928 163 K CB -0.531 31.965 32.500 -0.007 0.000 0.713 163 K HN 0.359 nan 8.250 nan 0.000 0.442 164 G N 0.621 109.347 108.800 -0.124 0.000 2.432 164 G HA2 -0.219 3.744 3.960 0.005 0.000 0.219 164 G HA3 -0.219 3.744 3.960 0.005 0.000 0.219 164 G C 1.403 176.158 174.900 -0.242 0.000 1.135 164 G CA 0.629 45.646 45.100 -0.138 0.000 0.767 164 G HN 0.126 nan 8.290 nan 0.000 0.550 165 L N -0.286 120.671 121.223 -0.444 0.000 2.072 165 L HA 0.021 4.364 4.340 0.005 0.000 0.205 165 L C 2.894 179.504 176.870 -0.434 0.000 1.079 165 L CA 0.881 55.333 54.840 -0.646 0.000 0.752 165 L CB -0.327 41.028 42.059 -1.174 0.000 0.906 165 L HN 0.098 nan 8.230 nan 0.000 0.436 166 K N 0.609 120.839 120.400 -0.282 0.000 2.032 166 K HA -0.276 4.047 4.320 0.005 0.000 0.209 166 K C 1.999 178.567 176.600 -0.054 0.000 1.048 166 K CA 2.073 58.299 56.287 -0.101 0.000 0.927 166 K CB -0.050 32.413 32.500 -0.062 0.000 0.712 166 K HN 0.361 nan 8.250 nan 0.000 0.441 167 E N -0.292 119.868 120.200 -0.068 0.000 2.107 167 E HA -0.123 4.229 4.350 0.005 0.000 0.191 167 E C 1.305 177.896 176.600 -0.015 0.000 0.982 167 E CA 1.015 57.395 56.400 -0.033 0.000 0.809 167 E CB 0.169 29.852 29.700 -0.028 0.000 0.756 167 E HN 0.287 nan 8.360 nan 0.000 0.459 168 N N -0.277 118.407 118.700 -0.027 0.000 2.294 168 N HA 0.083 4.826 4.740 0.005 0.000 0.186 168 N C 0.454 176.001 175.510 0.060 0.000 1.107 168 N CA 0.553 53.617 53.050 0.024 0.000 0.884 168 N CB 1.112 39.627 38.487 0.047 0.000 1.030 168 N HN 0.065 nan 8.380 nan 0.000 0.482 169 G N 0.438 109.261 108.800 0.040 0.000 2.531 169 G HA2 0.438 4.401 3.960 0.005 0.000 0.313 169 G HA3 0.438 4.401 3.960 0.005 0.000 0.313 169 G C -0.504 174.544 174.900 0.247 0.000 1.238 169 G CA -0.322 44.888 45.100 0.183 0.000 0.994 169 G HN -0.084 nan 8.290 nan 0.000 0.493 170 K N -0.084 120.440 120.400 0.206 0.000 2.307 170 K HA 0.332 4.655 4.320 0.005 0.000 0.263 170 K C -1.063 175.233 176.600 -0.508 0.000 0.973 170 K CA -0.627 55.598 56.287 -0.104 0.000 0.846 170 K CB 2.046 34.479 32.500 -0.111 0.000 1.100 170 K HN 0.260 nan 8.250 nan 0.000 0.438 171 L N 4.215 125.019 121.223 -0.699 0.000 2.319 171 L HA 0.293 4.636 4.340 0.005 0.000 0.280 171 L C -1.413 174.864 176.870 -0.988 0.000 1.099 171 L CA 0.191 54.431 54.840 -0.999 0.000 0.828 171 L CB 0.096 41.734 42.059 -0.701 0.000 1.150 171 L HN 0.417 nan 8.230 nan 0.000 0.442 172 Y N 3.191 123.211 120.300 -0.467 0.000 2.468 172 Y HA 0.566 5.119 4.550 0.005 0.000 0.342 172 Y C 0.941 176.681 175.900 -0.267 0.000 1.021 172 Y CA -0.185 57.742 58.100 -0.288 0.000 1.079 172 Y CB 2.020 40.336 38.460 -0.240 0.000 1.226 172 Y HN 0.694 nan 8.280 nan 0.000 0.460 173 A N 1.989 124.791 122.820 -0.031 0.000 1.968 173 A HA 0.071 4.394 4.320 0.005 0.000 0.217 173 A C 0.505 178.054 177.584 -0.057 0.000 1.169 173 A CA 1.181 53.178 52.037 -0.067 0.000 0.638 173 A CB -0.070 18.903 19.000 -0.045 0.000 0.812 173 A HN 0.677 nan 8.150 nan 0.000 0.446 174 K N -1.794 118.579 120.400 -0.045 0.000 2.482 174 K HA 0.304 4.627 4.320 0.005 0.000 0.257 174 K C -0.219 176.282 176.600 -0.166 0.000 0.969 174 K CA -0.784 55.456 56.287 -0.079 0.000 0.842 174 K CB 1.158 33.625 32.500 -0.055 0.000 1.359 174 K HN -0.015 nan 8.250 nan 0.000 0.441 175 N N 0.580 119.109 118.700 -0.285 0.000 2.149 175 N HA -0.169 4.574 4.740 0.005 0.000 0.188 175 N C 1.522 176.661 175.510 -0.619 0.000 1.019 175 N CA 1.985 54.684 53.050 -0.584 0.000 0.857 175 N CB -0.188 37.591 38.487 -1.180 0.000 0.997 175 N HN 0.612 nan 8.380 nan 0.000 0.426 176 S N 0.173 115.604 115.700 -0.449 0.000 2.383 176 S HA -0.031 4.442 4.470 0.005 0.000 0.227 176 S C 2.196 176.681 174.600 -0.191 0.000 1.026 176 S CA 0.806 58.862 58.200 -0.241 0.000 0.981 176 S CB -0.678 62.505 63.200 -0.029 0.000 0.818 176 S HN 0.032 nan 8.310 nan 0.000 0.472 177 V N 2.328 122.138 119.914 -0.173 0.000 2.515 177 V HA -0.042 4.080 4.120 0.005 0.000 0.250 177 V C 3.065 178.942 176.094 -0.362 0.000 1.058 177 V CA 1.461 63.661 62.300 -0.165 0.000 1.064 177 V CB -1.354 30.432 31.823 -0.061 0.000 0.675 177 V HN 0.661 nan 8.190 nan 0.000 0.461 178 A N -0.085 122.464 122.820 -0.452 0.000 1.898 178 A HA -0.164 4.159 4.320 0.005 0.000 0.216 178 A C 2.135 179.422 177.584 -0.494 0.000 1.181 178 A CA 1.865 53.452 52.037 -0.750 0.000 0.620 178 A CB -0.521 18.203 19.000 -0.459 0.000 0.819 178 A HN 0.438 nan 8.150 nan 0.000 0.442 179 L N -0.282 120.752 121.223 -0.315 0.000 2.046 179 L HA -0.191 4.152 4.340 0.005 0.000 0.208 179 L C 2.382 179.161 176.870 -0.152 0.000 1.077 179 L CA 2.255 56.986 54.840 -0.182 0.000 0.747 179 L CB -0.777 41.212 42.059 -0.116 0.000 0.896 179 L HN 0.373 nan 8.230 nan 0.000 0.432 180 Q N 0.117 119.817 119.800 -0.166 0.000 2.096 180 Q HA -0.138 4.205 4.340 0.005 0.000 0.204 180 Q C 2.372 178.292 176.000 -0.133 0.000 0.982 180 Q CA 1.810 57.541 55.803 -0.119 0.000 0.850 180 Q CB -1.154 27.527 28.738 -0.095 0.000 0.901 180 Q HN 0.648 nan 8.270 nan 0.000 0.422 181 A N 0.609 123.287 122.820 -0.236 0.000 1.948 181 A HA -0.151 4.172 4.320 0.005 0.000 0.220 181 A C 2.480 179.992 177.584 -0.120 0.000 1.177 181 A CA 1.772 53.681 52.037 -0.212 0.000 0.636 181 A CB -0.701 17.998 19.000 -0.501 0.000 0.815 181 A HN 0.220 nan 8.150 nan 0.000 0.449 182 V N -0.109 119.722 119.914 -0.137 0.000 2.307 182 V HA -0.176 3.947 4.120 0.005 0.000 0.245 182 V C 2.556 178.643 176.094 -0.011 0.000 1.045 182 V CA 1.965 64.236 62.300 -0.047 0.000 1.024 182 V CB -0.665 31.132 31.823 -0.043 0.000 0.651 182 V HN 0.500 nan 8.190 nan 0.000 0.449 183 E N 0.646 120.832 120.200 -0.023 0.000 2.110 183 E HA -0.166 4.187 4.350 0.005 0.000 0.193 183 E C 1.800 178.401 176.600 0.002 0.000 0.988 183 E CA 1.003 57.402 56.400 -0.002 0.000 0.804 183 E CB -0.357 29.337 29.700 -0.010 0.000 0.745 183 E HN 0.569 nan 8.360 nan 0.000 0.458 184 N N -0.307 118.387 118.700 -0.009 0.000 2.461 184 N HA -0.001 4.742 4.740 0.005 0.000 0.188 184 N C 1.000 176.519 175.510 0.015 0.000 1.134 184 N CA 0.886 53.936 53.050 0.001 0.000 0.878 184 N CB 0.613 39.096 38.487 -0.006 0.000 0.972 184 N HN 0.246 nan 8.380 nan 0.000 0.456 185 G N 1.048 109.861 108.800 0.022 0.000 2.153 185 G HA2 -0.344 3.619 3.960 0.005 0.000 0.252 185 G HA3 -0.344 3.619 3.960 0.005 0.000 0.252 185 G C 0.843 175.770 174.900 0.045 0.000 0.994 185 G CA 0.664 45.787 45.100 0.038 0.000 0.698 185 G HN 0.460 nan 8.290 nan 0.000 0.521 186 E N -1.249 118.976 120.200 0.041 0.000 2.106 186 E HA 0.228 4.581 4.350 0.005 0.000 0.192 186 E C 1.104 177.763 176.600 0.099 0.000 0.984 186 E CA 1.252 57.694 56.400 0.069 0.000 0.806 186 E CB 0.390 30.143 29.700 0.090 0.000 0.750 186 E HN 0.550 nan 8.360 nan 0.000 0.458 187 V N 0.430 120.403 119.914 0.098 0.000 2.971 187 V HA 0.180 4.303 4.120 0.005 0.000 0.309 187 V C -2.253 173.914 176.094 0.122 0.000 1.130 187 V CA -1.864 60.517 62.300 0.136 0.000 0.964 187 V CB 2.417 34.360 31.823 0.199 0.000 1.029 187 V HN -0.113 nan 8.190 nan 0.000 0.427 188 P HA 0.319 nan 4.420 nan 0.000 0.239 188 P C -0.176 177.266 177.300 0.237 0.000 1.188 188 P CA 0.570 63.786 63.100 0.194 0.000 0.794 188 P CB 0.605 32.438 31.700 0.220 0.000 0.937 189 A N -0.811 122.140 122.820 0.219 0.000 2.587 189 A HA 0.784 5.107 4.320 0.005 0.000 0.293 189 A C -1.602 176.010 177.584 0.047 0.000 1.087 189 A CA -0.333 51.789 52.037 0.143 0.000 0.692 189 A CB 1.608 20.691 19.000 0.139 0.000 1.291 189 A HN 0.090 nan 8.150 nan 0.000 0.407 190 A N 0.572 123.365 122.820 -0.045 0.000 2.574 190 A HA 0.684 5.007 4.320 0.005 0.000 0.297 190 A C -1.484 176.035 177.584 -0.108 0.000 1.062 190 A CA -0.426 51.578 52.037 -0.054 0.000 0.686 190 A CB 0.916 19.860 19.000 -0.092 0.000 1.285 190 A HN 0.926 nan 8.150 nan 0.000 0.403 191 L N 3.309 124.502 121.223 -0.050 0.000 2.257 191 L HA 0.609 4.952 4.340 0.005 0.000 0.290 191 L C 0.019 176.880 176.870 -0.015 0.000 1.044 191 L CA -0.174 54.636 54.840 -0.051 0.000 0.810 191 L CB 0.266 42.373 42.059 0.080 0.000 1.193 191 L HN 0.811 nan 8.230 nan 0.000 0.425 192 I N 0.077 120.606 120.570 -0.067 0.000 3.631 192 I HA 0.606 4.779 4.170 0.005 0.000 0.294 192 I C -0.941 175.159 176.117 -0.028 0.000 1.154 192 I CA -1.167 60.090 61.300 -0.071 0.000 1.092 192 I CB 1.933 39.834 38.000 -0.164 0.000 1.367 192 I HN 0.264 nan 8.210 nan 0.000 0.470 193 N N 2.398 121.103 118.700 0.008 0.000 2.370 193 N HA 0.216 4.959 4.740 0.005 0.000 0.303 193 N C 0.514 175.991 175.510 -0.054 0.000 1.103 193 N CA -0.511 52.533 53.050 -0.010 0.000 0.848 193 N CB 1.308 39.755 38.487 -0.066 0.000 1.235 193 N HN 0.790 nan 8.380 nan 0.000 0.496 194 N N 2.109 120.858 118.700 0.082 0.000 2.091 194 N HA -0.286 4.457 4.740 0.005 0.000 0.193 194 N C 1.429 177.122 175.510 0.306 0.000 1.021 194 N CA 1.999 55.234 53.050 0.307 0.000 0.862 194 N CB -0.773 38.103 38.487 0.650 0.000 1.018 194 N HN 0.757 nan 8.380 nan 0.000 0.429 195 Y N -0.857 119.552 120.300 0.181 0.000 2.274 195 Y HA -0.032 4.521 4.550 0.005 0.000 0.290 195 Y C 2.115 177.990 175.900 -0.041 0.000 1.145 195 Y CA 0.642 58.731 58.100 -0.018 0.000 1.203 195 Y CB -1.269 37.029 38.460 -0.271 0.000 0.984 195 Y HN -0.115 nan 8.280 nan 0.000 0.533 196 Y N -1.072 119.103 120.300 -0.207 0.000 2.207 196 Y HA -0.257 4.296 4.550 0.005 0.000 0.287 196 Y C 2.371 178.283 175.900 0.020 0.000 1.156 196 Y CA 1.550 59.617 58.100 -0.056 0.000 1.182 196 Y CB -0.948 37.431 38.460 -0.136 0.000 0.979 196 Y HN 0.365 nan 8.280 nan 0.000 0.521 197 W N -1.045 120.274 121.300 0.031 0.000 2.443 197 W HA -0.164 4.499 4.660 0.004 0.000 0.296 197 W C 1.780 178.222 176.519 -0.128 0.000 1.202 197 W CA 1.180 58.467 57.345 -0.098 0.000 1.312 197 W CB -0.722 28.603 29.460 -0.225 0.000 1.120 197 W HN 0.042 nan 8.180 nan 0.000 0.536 198 Y N 0.925 121.368 120.300 0.238 0.000 2.224 198 Y HA -0.251 4.302 4.550 0.005 0.000 0.289 198 Y C 2.205 178.123 175.900 0.030 0.000 1.146 198 Y CA 2.352 60.531 58.100 0.133 0.000 1.182 198 Y CB -1.168 37.379 38.460 0.144 0.000 0.983 198 Y HN 0.083 nan 8.280 nan 0.000 0.524 199 N N -0.350 118.434 118.700 0.140 0.000 2.084 199 N HA -0.203 4.540 4.740 0.005 0.000 0.190 199 N C 1.732 177.235 175.510 -0.012 0.000 1.030 199 N CA 1.069 54.193 53.050 0.124 0.000 0.849 199 N CB -0.400 38.134 38.487 0.079 0.000 1.012 199 N HN 0.153 nan 8.380 nan 0.000 0.423 200 L N 1.272 122.414 121.223 -0.134 0.000 2.042 200 L HA -0.122 4.221 4.340 0.005 0.000 0.210 200 L C 2.127 178.794 176.870 -0.338 0.000 1.076 200 L CA 1.478 56.183 54.840 -0.224 0.000 0.749 200 L CB -0.558 41.336 42.059 -0.275 0.000 0.893 200 L HN 0.126 nan 8.230 nan 0.000 0.432 201 A N -1.136 121.335 122.820 -0.580 0.000 2.019 201 A HA -0.208 4.115 4.320 0.005 0.000 0.219 201 A C 2.276 179.708 177.584 -0.254 0.000 1.164 201 A CA 1.757 53.434 52.037 -0.599 0.000 0.644 201 A CB -0.487 17.907 19.000 -1.009 0.000 0.805 201 A HN 0.402 nan 8.150 nan 0.000 0.449 202 K N 0.426 120.750 120.400 -0.126 0.000 1.991 202 K HA -0.115 4.207 4.320 0.005 0.000 0.207 202 K C 1.988 178.541 176.600 -0.077 0.000 1.045 202 K CA 1.858 58.107 56.287 -0.064 0.000 0.937 202 K CB -0.476 32.033 32.500 0.016 0.000 0.720 202 K HN 0.575 nan 8.250 nan 0.000 0.438 203 E N 0.235 120.398 120.200 -0.062 0.000 2.085 203 E HA -0.218 4.135 4.350 0.005 0.000 0.194 203 E C 1.096 177.655 176.600 -0.068 0.000 0.994 203 E CA 1.547 57.915 56.400 -0.053 0.000 0.801 203 E CB 0.093 29.772 29.700 -0.035 0.000 0.743 203 E HN 0.224 nan 8.360 nan 0.000 0.453 204 K N -0.909 119.431 120.400 -0.100 0.000 2.380 204 K HA 0.216 4.539 4.320 0.005 0.000 0.198 204 K C 0.026 176.571 176.600 -0.092 0.000 1.070 204 K CA 0.406 56.639 56.287 -0.090 0.000 1.040 204 K CB 1.548 33.993 32.500 -0.091 0.000 0.903 204 K HN 0.242 nan 8.250 nan 0.000 0.549 205 G N 1.165 109.895 108.800 -0.116 0.000 2.999 205 G HA2 -0.198 3.765 3.960 0.005 0.000 0.686 205 G HA3 -0.198 3.765 3.960 0.005 0.000 0.686 205 G C 0.478 175.314 174.900 -0.106 0.000 1.057 205 G CA -0.471 44.573 45.100 -0.094 0.000 0.784 205 G HN -0.099 nan 8.290 nan 0.000 0.575 206 V N 2.029 121.888 119.914 -0.091 0.000 2.380 206 V HA -0.222 3.901 4.120 0.005 0.000 0.251 206 V C 2.690 178.784 176.094 -0.001 0.000 1.063 206 V CA 2.881 65.150 62.300 -0.052 0.000 1.055 206 V CB -0.375 31.477 31.823 0.048 0.000 0.657 206 V HN 0.966 nan 8.190 nan 0.000 0.455 207 E N 1.116 121.321 120.200 0.010 0.000 2.265 207 E HA -0.235 4.118 4.350 0.005 0.000 0.196 207 E C 1.310 177.927 176.600 0.029 0.000 0.996 207 E CA 1.649 58.069 56.400 0.033 0.000 0.832 207 E CB -0.232 29.486 29.700 0.029 0.000 0.756 207 E HN 0.852 nan 8.360 nan 0.000 0.491 208 N N 0.259 118.958 118.700 -0.002 0.000 2.251 208 N HA 0.199 4.942 4.740 0.005 0.000 0.217 208 N C -0.522 174.984 175.510 -0.007 0.000 1.124 208 N CA -0.337 52.713 53.050 -0.001 0.000 0.843 208 N CB 0.629 39.108 38.487 -0.014 0.000 1.024 208 N HN 0.028 nan 8.380 nan 0.000 0.501 209 L N 0.444 121.663 121.223 -0.006 0.000 2.334 209 L HA 0.342 4.685 4.340 0.005 0.000 0.273 209 L C 1.092 177.984 176.870 0.038 0.000 1.013 209 L CA -0.691 54.148 54.840 -0.002 0.000 0.816 209 L CB 2.172 44.218 42.059 -0.021 0.000 1.278 209 L HN -0.048 nan 8.230 nan 0.000 0.431 210 K N 0.394 120.829 120.400 0.058 0.000 2.262 210 K HA 0.040 4.362 4.320 0.005 0.000 0.200 210 K C 0.747 177.358 176.600 0.019 0.000 1.049 210 K CA 0.216 56.575 56.287 0.121 0.000 0.979 210 K CB 0.419 32.983 32.500 0.107 0.000 0.773 210 K HN 0.732 nan 8.250 nan 0.000 0.474 211 S N 0.980 116.682 115.700 0.003 0.000 2.601 211 S HA 0.386 4.859 4.470 0.005 0.000 0.271 211 S C 0.011 174.478 174.600 -0.222 0.000 1.305 211 S CA -0.830 57.318 58.200 -0.087 0.000 1.022 211 S CB 1.553 64.792 63.200 0.066 0.000 0.940 211 S HN 0.003 nan 8.310 nan 0.000 0.525 212 R N 0.513 120.574 120.500 -0.732 0.000 2.855 212 R HA 0.589 4.932 4.340 0.005 0.000 0.266 212 R C -1.018 174.680 176.300 -1.002 0.000 1.034 212 R CA -0.814 54.707 56.100 -0.966 0.000 0.944 212 R CB 1.069 30.871 30.300 -0.830 0.000 1.219 212 R HN 0.697 nan 8.270 nan 0.000 0.474 213 L N 0.849 121.566 121.223 -0.844 0.000 2.334 213 L HA 0.517 4.860 4.340 0.005 0.000 0.273 213 L C -0.998 175.873 176.870 0.003 0.000 1.013 213 L CA -1.050 53.483 54.840 -0.512 0.000 0.816 213 L CB 1.433 43.102 42.059 -0.650 0.000 1.278 213 L HN 0.505 nan 8.230 nan 0.000 0.431 214 Y N 1.903 122.102 120.300 -0.169 0.000 2.373 214 Y HA 0.521 5.074 4.550 0.005 0.000 0.336 214 Y C -1.500 174.227 175.900 -0.289 0.000 0.979 214 Y CA -0.986 57.083 58.100 -0.052 0.000 1.080 214 Y CB 1.319 39.752 38.460 -0.044 0.000 1.190 214 Y HN 0.264 nan 8.280 nan 0.000 0.446 215 F N 6.196 125.692 119.950 -0.757 0.000 2.411 215 F HA 0.339 4.869 4.527 0.005 0.000 0.352 215 F C 0.855 176.143 175.800 -0.855 0.000 1.123 215 F CA -0.423 57.219 58.000 -0.596 0.000 1.044 215 F CB 1.773 40.576 39.000 -0.328 0.000 1.135 215 F HN 0.480 nan 8.300 nan 0.000 0.461 216 V N 5.215 124.838 119.914 -0.484 0.000 2.358 216 V HA -0.070 4.053 4.120 0.005 0.000 0.246 216 V C 1.151 176.984 176.094 -0.435 0.000 1.047 216 V CA 1.461 63.545 62.300 -0.359 0.000 1.035 216 V CB -0.376 31.355 31.823 -0.153 0.000 0.658 216 V HN 0.955 nan 8.190 nan 0.000 0.452 217 R N -1.098 119.175 120.500 -0.377 0.000 3.969 217 R HA -0.281 4.062 4.340 0.005 0.000 0.424 217 R C 0.635 176.477 176.300 -0.763 0.000 0.241 217 R CA 0.839 56.703 56.100 -0.393 0.000 1.349 217 R CB -1.591 28.588 30.300 -0.202 0.000 1.085 217 R HN 1.073 nan 8.270 nan 0.000 0.523 218 H N -0.204 118.835 119.070 -0.052 0.000 2.636 218 H HA -0.225 4.334 4.556 0.005 0.000 0.312 218 H C -0.147 175.158 175.328 -0.038 0.000 1.106 218 H CA 1.557 57.582 56.048 -0.039 0.000 1.139 218 H CB -2.209 27.542 29.762 -0.019 0.000 1.423 218 H HN 0.589 nan 8.280 nan 0.000 0.407 219 Q N -2.631 117.114 119.800 -0.091 0.000 2.503 219 Q HA -0.250 4.093 4.340 0.005 0.000 0.267 219 Q C -0.110 175.860 176.000 -0.051 0.000 1.030 219 Q CA 1.269 57.040 55.803 -0.053 0.000 1.041 219 Q CB -1.525 27.214 28.738 0.001 0.000 1.406 219 Q HN 0.868 nan 8.270 nan 0.000 0.524 220 D N 0.365 120.680 120.400 -0.142 0.000 2.382 220 D HA 0.061 4.704 4.640 0.005 0.000 0.240 220 D C -1.210 175.020 176.300 -0.116 0.000 1.146 220 D CA -1.411 52.528 54.000 -0.101 0.000 0.897 220 D CB 0.863 41.568 40.800 -0.159 0.000 1.197 220 D HN -0.152 nan 8.370 nan 0.000 0.432 221 P HA -0.005 nan 4.420 nan 0.000 0.219 221 P C 1.010 178.198 177.300 -0.186 0.000 1.146 221 P CA 0.978 63.980 63.100 -0.163 0.000 0.808 221 P CB 0.109 31.674 31.700 -0.225 0.000 0.779 222 G N -0.472 108.223 108.800 -0.175 0.000 2.920 222 G HA2 0.064 4.027 3.960 0.005 0.000 0.208 222 G HA3 0.064 4.027 3.960 0.005 0.000 0.208 222 G C 1.210 176.024 174.900 -0.142 0.000 1.159 222 G CA 0.487 45.492 45.100 -0.159 0.000 0.784 222 G HN 0.327 nan 8.290 nan 0.000 0.535 223 A N 0.070 122.802 122.820 -0.147 0.000 2.337 223 A HA 0.477 4.800 4.320 0.005 0.000 0.227 223 A C 0.804 178.323 177.584 -0.108 0.000 1.259 223 A CA -0.526 51.429 52.037 -0.135 0.000 0.870 223 A CB -0.127 18.765 19.000 -0.180 0.000 0.927 223 A HN 0.337 nan 8.150 nan 0.000 0.497 224 L N 1.066 122.229 121.223 -0.101 0.000 2.601 224 L HA 0.145 4.488 4.340 0.005 0.000 0.277 224 L C -0.348 176.470 176.870 -0.086 0.000 1.219 224 L CA 0.857 55.650 54.840 -0.080 0.000 0.915 224 L CB 0.351 42.359 42.059 -0.085 0.000 1.160 224 L HN 0.061 nan 8.230 nan 0.000 0.494 225 V N 5.392 125.240 119.914 -0.110 0.000 2.459 225 V HA 0.460 4.583 4.120 0.005 0.000 0.295 225 V C 0.222 176.088 176.094 -0.382 0.000 1.029 225 V CA -0.484 61.659 62.300 -0.263 0.000 0.874 225 V CB 1.710 33.321 31.823 -0.354 0.000 0.985 225 V HN 0.906 nan 8.190 nan 0.000 0.438 226 S N 3.836 119.343 115.700 -0.321 0.000 2.489 226 S HA 0.713 5.186 4.470 0.005 0.000 0.291 226 S C -1.095 173.302 174.600 -0.338 0.000 1.151 226 S CA -0.318 57.757 58.200 -0.208 0.000 1.082 226 S CB 0.766 63.923 63.200 -0.072 0.000 1.019 226 S HN 0.523 nan 8.310 nan 0.000 0.492 227 Y N 0.694 120.971 120.300 -0.038 0.000 2.409 227 Y HA 0.472 5.026 4.550 0.006 0.000 0.339 227 Y C 0.743 176.572 175.900 -0.118 0.000 1.033 227 Y CA -0.639 57.429 58.100 -0.052 0.000 1.094 227 Y CB 1.472 39.918 38.460 -0.023 0.000 1.210 227 Y HN 0.474 nan 8.280 nan 0.000 0.456 228 S N 0.709 116.423 115.700 0.024 0.000 2.654 228 S HA 0.871 5.344 4.470 0.005 0.000 0.283 228 S C 0.116 174.693 174.600 -0.039 0.000 1.180 228 S CA -0.320 57.808 58.200 -0.121 0.000 1.021 228 S CB 1.520 64.606 63.200 -0.191 0.000 1.018 228 S HN 0.969 nan 8.310 nan 0.000 0.532 229 G N -0.219 108.535 108.800 -0.078 0.000 2.554 229 G HA2 0.731 4.694 3.960 0.005 0.000 0.306 229 G HA3 0.731 4.694 3.960 0.005 0.000 0.306 229 G C -1.887 173.145 174.900 0.220 0.000 1.320 229 G CA -0.098 45.095 45.100 0.154 0.000 0.800 229 G HN 0.966 nan 8.290 nan 0.000 0.481 230 A N -1.617 121.356 122.820 0.254 0.000 2.566 230 A HA 1.089 5.412 4.320 0.005 0.000 0.292 230 A C -0.501 177.002 177.584 -0.135 0.000 1.112 230 A CA 0.087 52.248 52.037 0.206 0.000 0.707 230 A CB 1.572 20.716 19.000 0.241 0.000 1.302 230 A HN 2.496 nan 8.150 nan 0.000 0.409 231 A N -0.183 122.594 122.820 -0.072 0.000 2.594 231 A HA 0.674 4.997 4.320 0.005 0.000 0.295 231 A C -1.355 176.273 177.584 0.074 0.000 1.071 231 A CA -0.408 51.555 52.037 -0.123 0.000 0.685 231 A CB 1.143 19.927 19.000 -0.359 0.000 1.285 231 A HN 1.463 nan 8.150 nan 0.000 0.405 232 V N 2.880 122.819 119.914 0.041 0.000 2.439 232 V HA 0.308 4.431 4.120 0.005 0.000 0.282 232 V C -0.187 175.935 176.094 0.046 0.000 1.039 232 V CA -0.742 61.592 62.300 0.058 0.000 0.913 232 V CB 1.293 33.138 31.823 0.037 0.000 0.983 232 V HN 0.711 nan 8.190 nan 0.000 0.460 233 L N 5.542 126.788 121.223 0.037 0.000 2.410 233 L HA 0.207 4.550 4.340 0.005 0.000 0.273 233 L C 1.702 178.574 176.870 0.003 0.000 1.144 233 L CA 0.493 55.340 54.840 0.011 0.000 0.863 233 L CB 0.562 42.597 42.059 -0.039 0.000 1.140 233 L HN 0.773 nan 8.230 nan 0.000 0.463 234 K N 3.763 124.168 120.400 0.008 0.000 2.209 234 K HA -0.117 4.206 4.320 0.005 0.000 0.204 234 K C 1.317 177.915 176.600 -0.004 0.000 1.048 234 K CA 1.466 57.755 56.287 0.004 0.000 0.940 234 K CB 0.300 32.806 32.500 0.010 0.000 0.729 234 K HN 0.677 nan 8.250 nan 0.000 0.451 235 A N 1.139 123.951 122.820 -0.014 0.000 2.168 235 A HA -0.004 4.319 4.320 0.005 0.000 0.215 235 A C 1.144 178.714 177.584 -0.024 0.000 1.152 235 A CA 0.487 52.512 52.037 -0.020 0.000 0.716 235 A CB -0.296 18.684 19.000 -0.032 0.000 0.794 235 A HN 0.384 nan 8.150 nan 0.000 0.465 236 S N -0.326 115.359 115.700 -0.024 0.000 2.563 236 S HA 0.099 4.572 4.470 0.005 0.000 0.294 236 S C 0.605 175.197 174.600 -0.013 0.000 1.279 236 S CA 0.114 58.300 58.200 -0.023 0.000 1.069 236 S CB 0.281 63.472 63.200 -0.015 0.000 0.828 236 S HN 0.384 nan 8.310 nan 0.000 0.497 237 K N 3.325 123.716 120.400 -0.014 0.000 2.493 237 K HA 0.298 4.621 4.320 0.005 0.000 0.207 237 K C 0.161 176.760 176.600 -0.003 0.000 1.033 237 K CA -0.072 56.210 56.287 -0.007 0.000 1.161 237 K CB 0.240 32.735 32.500 -0.008 0.000 0.873 237 K HN 0.376 nan 8.250 nan 0.000 0.491 238 N N 0.606 119.306 118.700 -0.000 0.000 2.595 238 N HA 0.041 4.784 4.740 0.005 0.000 0.291 238 N C 0.329 175.849 175.510 0.017 0.000 1.706 238 N CA 0.131 53.185 53.050 0.007 0.000 0.867 238 N CB 0.388 38.876 38.487 0.001 0.000 1.414 238 N HN 0.014 nan 8.380 nan 0.000 0.492 239 Q N 0.406 120.216 119.800 0.016 0.000 2.029 239 Q HA -0.184 4.159 4.340 0.005 0.000 0.209 239 Q C 1.743 177.766 176.000 0.038 0.000 0.999 239 Q CA 2.069 57.886 55.803 0.023 0.000 0.857 239 Q CB -0.364 28.384 28.738 0.017 0.000 0.926 239 Q HN 0.504 nan 8.270 nan 0.000 0.415 240 A N 1.287 124.129 122.820 0.037 0.000 1.892 240 A HA -0.252 4.071 4.320 0.005 0.000 0.218 240 A C 2.014 179.645 177.584 0.079 0.000 1.188 240 A CA 1.916 53.983 52.037 0.049 0.000 0.631 240 A CB -0.581 18.442 19.000 0.038 0.000 0.822 240 A HN 0.452 nan 8.150 nan 0.000 0.447 241 E N -0.590 119.657 120.200 0.079 0.000 2.072 241 E HA -0.058 4.295 4.350 0.005 0.000 0.191 241 E C 2.392 179.083 176.600 0.152 0.000 0.985 241 E CA 0.788 57.265 56.400 0.129 0.000 0.801 241 E CB -0.286 29.472 29.700 0.097 0.000 0.750 241 E HN 0.618 nan 8.360 nan 0.000 0.452 242 A N 1.600 124.475 122.820 0.091 0.000 1.883 242 A HA -0.233 4.090 4.320 0.005 0.000 0.217 242 A C 2.133 179.792 177.584 0.125 0.000 1.186 242 A CA 1.286 53.376 52.037 0.088 0.000 0.624 242 A CB -0.387 18.644 19.000 0.052 0.000 0.822 242 A HN 0.128 nan 8.150 nan 0.000 0.444 243 Q N -0.589 119.271 119.800 0.099 0.000 2.170 243 Q HA -0.189 4.154 4.340 0.005 0.000 0.203 243 Q C 2.008 178.081 176.000 0.122 0.000 0.976 243 Q CA 1.801 57.656 55.803 0.087 0.000 0.858 243 Q CB -0.286 28.488 28.738 0.061 0.000 0.907 243 Q HN 0.703 nan 8.270 nan 0.000 0.433 244 K N 0.399 120.906 120.400 0.178 0.000 2.097 244 K HA -0.117 4.206 4.320 0.005 0.000 0.205 244 K C 1.729 178.526 176.600 0.328 0.000 1.050 244 K CA 0.686 57.129 56.287 0.260 0.000 0.938 244 K CB -0.343 32.334 32.500 0.295 0.000 0.718 244 K HN 0.065 nan 8.250 nan 0.000 0.442 245 F N 0.212 120.141 119.950 -0.034 0.000 2.146 245 F HA -0.115 4.413 4.527 0.003 0.000 0.298 245 F C 1.662 177.378 175.800 -0.141 0.000 1.096 245 F CA 1.046 58.755 58.000 -0.485 0.000 1.275 245 F CB -0.411 38.156 39.000 -0.722 0.000 1.008 245 F HN -0.169 nan 8.300 nan 0.000 0.480 246 V N 0.576 120.451 119.914 -0.065 0.000 2.343 246 V HA -0.303 3.820 4.120 0.005 0.000 0.247 246 V C 2.123 178.164 176.094 -0.088 0.000 1.051 246 V CA 2.253 64.478 62.300 -0.125 0.000 1.036 246 V CB -0.703 31.111 31.823 -0.014 0.000 0.654 246 V HN 0.272 nan 8.190 nan 0.000 0.451 247 D N -0.532 119.878 120.400 0.015 0.000 2.144 247 D HA -0.181 4.462 4.640 0.005 0.000 0.199 247 D C 1.882 178.225 176.300 0.072 0.000 0.984 247 D CA 1.268 55.294 54.000 0.044 0.000 0.834 247 D CB -0.322 40.534 40.800 0.092 0.000 0.955 247 D HN 0.480 nan 8.370 nan 0.000 0.465 248 F N 1.647 121.574 119.950 -0.039 0.000 2.134 248 F HA -0.115 4.414 4.527 0.004 0.000 0.299 248 F C 2.092 177.815 175.800 -0.127 0.000 1.097 248 F CA 1.018 59.013 58.000 -0.008 0.000 1.264 248 F CB -0.386 38.697 39.000 0.138 0.000 1.001 248 F HN -0.128 nan 8.300 nan 0.000 0.479 249 L N 0.023 121.026 121.223 -0.368 0.000 2.127 249 L HA -0.214 4.128 4.340 0.005 0.000 0.211 249 L C 2.539 179.224 176.870 -0.309 0.000 1.089 249 L CA 1.295 55.864 54.840 -0.452 0.000 0.757 249 L CB -1.169 40.646 42.059 -0.408 0.000 0.899 249 L HN 0.302 nan 8.230 nan 0.000 0.434 250 A N -0.675 122.020 122.820 -0.209 0.000 2.218 250 A HA 0.064 4.387 4.320 0.005 0.000 0.209 250 A C 1.315 178.815 177.584 -0.141 0.000 1.168 250 A CA 0.373 52.325 52.037 -0.141 0.000 0.804 250 A CB -0.202 18.745 19.000 -0.089 0.000 0.834 250 A HN 0.430 nan 8.150 nan 0.000 0.482 251 S N -0.773 114.815 115.700 -0.187 0.000 2.632 251 S HA 0.299 4.772 4.470 0.005 0.000 0.267 251 S C 0.919 175.418 174.600 -0.169 0.000 1.276 251 S CA 0.145 58.264 58.200 -0.135 0.000 0.998 251 S CB 1.373 64.527 63.200 -0.076 0.000 0.953 251 S HN 0.359 nan 8.310 nan 0.000 0.547 252 K N 1.277 121.620 120.400 -0.095 0.000 2.059 252 K HA -0.248 4.075 4.320 0.005 0.000 0.212 252 K C 2.067 178.602 176.600 -0.107 0.000 1.050 252 K CA 2.105 58.345 56.287 -0.079 0.000 0.927 252 K CB -0.370 32.108 32.500 -0.035 0.000 0.714 252 K HN 0.663 nan 8.250 nan 0.000 0.447 253 K N -0.343 119.996 120.400 -0.103 0.000 2.097 253 K HA -0.047 4.276 4.320 0.005 0.000 0.205 253 K C 1.940 178.369 176.600 -0.284 0.000 1.050 253 K CA 1.790 58.027 56.287 -0.083 0.000 0.938 253 K CB -0.601 31.952 32.500 0.087 0.000 0.718 253 K HN 0.333 nan 8.250 nan 0.000 0.442 254 G N -0.104 108.266 108.800 -0.718 0.000 2.403 254 G HA2 -0.188 3.775 3.960 0.005 0.000 0.216 254 G HA3 -0.188 3.775 3.960 0.005 0.000 0.216 254 G C 1.346 175.995 174.900 -0.418 0.000 1.154 254 G CA 0.175 44.647 45.100 -1.046 0.000 0.784 254 G HN 0.258 nan 8.290 nan 0.000 0.538 255 Q N 0.417 120.042 119.800 -0.292 0.000 2.119 255 Q HA -0.078 4.265 4.340 0.005 0.000 0.201 255 Q C 2.423 178.364 176.000 -0.097 0.000 0.972 255 Q CA 1.189 56.898 55.803 -0.155 0.000 0.847 255 Q CB -0.174 28.493 28.738 -0.119 0.000 0.903 255 Q HN 0.640 nan 8.270 nan 0.000 0.433 256 E N 0.667 120.811 120.200 -0.092 0.000 2.110 256 E HA -0.154 4.199 4.350 0.005 0.000 0.193 256 E C 1.922 178.511 176.600 -0.018 0.000 0.988 256 E CA 0.995 57.370 56.400 -0.042 0.000 0.804 256 E CB -0.090 29.594 29.700 -0.026 0.000 0.745 256 E HN 0.314 nan 8.360 nan 0.000 0.458 257 A N 1.225 124.032 122.820 -0.022 0.000 1.898 257 A HA -0.151 4.172 4.320 0.005 0.000 0.216 257 A C 2.178 179.783 177.584 0.034 0.000 1.181 257 A CA 1.050 53.106 52.037 0.032 0.000 0.620 257 A CB -0.500 18.552 19.000 0.088 0.000 0.819 257 A HN 0.246 nan 8.150 nan 0.000 0.442 258 L N 0.788 122.013 121.223 0.003 0.000 2.017 258 L HA -0.125 4.218 4.340 0.005 0.000 0.208 258 L C 2.474 179.355 176.870 0.019 0.000 1.073 258 L CA 2.662 57.512 54.840 0.017 0.000 0.745 258 L CB -0.747 41.311 42.059 -0.003 0.000 0.894 258 L HN 0.376 nan 8.230 nan 0.000 0.432 259 V N -2.040 117.882 119.914 0.014 0.000 2.594 259 V HA -0.082 4.041 4.120 0.005 0.000 0.253 259 V C 2.481 178.688 176.094 0.188 0.000 1.069 259 V CA 1.406 63.735 62.300 0.048 0.000 1.082 259 V CB -1.977 29.856 31.823 0.017 0.000 0.680 259 V HN 0.474 nan 8.190 nan 0.000 0.469 260 A N 0.189 123.080 122.820 0.118 0.000 2.066 260 A HA 0.402 4.725 4.320 0.005 0.000 0.218 260 A C 2.313 180.006 177.584 0.181 0.000 1.157 260 A CA 1.588 53.686 52.037 0.101 0.000 0.670 260 A CB -0.545 18.465 19.000 0.016 0.000 0.804 260 A HN 0.908 nan 8.150 nan 0.000 0.453 261 A N -1.649 121.269 122.820 0.162 0.000 2.063 261 A HA 0.362 4.685 4.320 0.005 0.000 0.211 261 A C 1.238 178.876 177.584 0.090 0.000 1.177 261 A CA 0.217 52.327 52.037 0.122 0.000 0.759 261 A CB 0.180 19.213 19.000 0.055 0.000 0.857 261 A HN 0.314 nan 8.150 nan 0.000 0.468 262 R N -1.299 119.200 120.500 -0.000 0.000 2.626 262 R HA 0.504 4.847 4.340 0.005 0.000 0.274 262 R C -1.076 174.879 176.300 -0.575 0.000 1.031 262 R CA -0.008 55.903 56.100 -0.314 0.000 0.898 262 R CB 1.809 31.907 30.300 -0.336 0.000 1.222 262 R HN 0.143 nan 8.270 nan 0.000 0.455 263 A N 3.720 125.931 122.820 -1.014 0.000 3.029 263 A HA 0.132 4.455 4.320 0.005 0.000 0.251 263 A C -0.160 177.063 177.584 -0.602 0.000 1.749 263 A CA 0.155 51.513 52.037 -1.132 0.000 1.386 263 A CB -0.305 17.975 19.000 -1.200 0.000 1.043 263 A HN 0.614 nan 8.150 nan 0.000 0.638 264 E N -0.464 119.463 120.200 -0.454 0.000 2.227 264 E HA 0.400 4.753 4.350 0.005 0.000 0.268 264 E C -1.330 175.061 176.600 -0.349 0.000 0.990 264 E CA -0.773 55.440 56.400 -0.311 0.000 0.856 264 E CB 0.938 30.527 29.700 -0.184 0.000 1.159 264 E HN 0.525 nan 8.360 nan 0.000 0.401 265 Y N 1.890 122.138 120.300 -0.087 0.000 2.359 265 Y HA 0.147 4.700 4.550 0.004 0.000 0.334 265 Y C -1.810 174.065 175.900 -0.041 0.000 1.058 265 Y CA -2.024 56.050 58.100 -0.043 0.000 1.244 265 Y CB 0.281 38.763 38.460 0.036 0.000 1.187 265 Y HN 0.255 nan 8.280 nan 0.000 0.510 266 P HA 0.131 nan 4.420 nan 0.000 0.277 266 P C -0.050 177.266 177.300 0.025 0.000 1.240 266 P CA -0.155 62.955 63.100 0.017 0.000 0.798 266 P CB 1.471 33.168 31.700 -0.006 0.000 0.979 267 L N 0.133 121.338 121.223 -0.031 0.000 2.590 267 L HA 0.228 4.571 4.340 0.005 0.000 0.227 267 L C 1.471 178.307 176.870 -0.058 0.000 1.099 267 L CA 0.061 54.846 54.840 -0.092 0.000 0.872 267 L CB -0.226 41.743 42.059 -0.151 0.000 1.088 267 L HN 0.269 nan 8.230 nan 0.000 0.479 268 R N 0.513 120.991 120.500 -0.037 0.000 2.641 268 R HA 0.324 4.667 4.340 0.005 0.000 0.269 268 R C 0.578 176.879 176.300 0.003 0.000 1.074 268 R CA 0.241 56.325 56.100 -0.026 0.000 1.133 268 R CB 0.745 31.024 30.300 -0.035 0.000 1.029 268 R HN 0.037 nan 8.270 nan 0.000 0.488 269 A N 1.980 124.805 122.820 0.009 0.000 2.684 269 A HA 0.078 4.400 4.320 0.005 0.000 0.288 269 A C -0.210 177.384 177.584 0.017 0.000 1.337 269 A CA -0.195 51.858 52.037 0.027 0.000 0.946 269 A CB -0.162 18.857 19.000 0.031 0.000 1.093 269 A HN 0.781 nan 8.150 nan 0.000 0.543 270 D N -1.931 118.473 120.400 0.007 0.000 2.563 270 D HA 0.184 4.827 4.640 0.005 0.000 0.256 270 D C -0.498 175.802 176.300 -0.001 0.000 1.400 270 D CA -0.023 53.979 54.000 0.004 0.000 0.800 270 D CB -0.517 40.282 40.800 -0.001 0.000 1.145 270 D HN -0.004 nan 8.370 nan 0.000 0.501 271 V N 0.791 120.705 119.914 0.000 0.000 2.513 271 V HA 0.578 4.701 4.120 0.005 0.000 0.299 271 V C -0.148 175.947 176.094 0.002 0.000 1.035 271 V CA -0.892 61.404 62.300 -0.006 0.000 0.889 271 V CB 2.186 33.997 31.823 -0.019 0.000 0.988 271 V HN 0.004 nan 8.190 nan 0.000 0.440 272 V N 3.442 123.356 119.914 -0.001 0.000 2.448 272 V HA 0.441 4.564 4.120 0.005 0.000 0.295 272 V C 0.294 176.386 176.094 -0.003 0.000 1.025 272 V CA -0.322 61.979 62.300 0.002 0.000 0.859 272 V CB 2.061 33.887 31.823 0.004 0.000 0.988 272 V HN 0.924 nan 8.190 nan 0.000 0.431 273 S N 6.348 122.044 115.700 -0.007 0.000 2.565 273 S HA 0.379 4.852 4.470 0.005 0.000 0.274 273 S C -1.224 173.382 174.600 0.010 0.000 1.309 273 S CA -1.119 57.086 58.200 0.010 0.000 1.043 273 S CB 1.306 64.491 63.200 -0.024 0.000 0.939 273 S HN 0.662 nan 8.310 nan 0.000 0.504 274 P HA 0.091 nan 4.420 nan 0.000 0.241 274 P C 0.454 177.657 177.300 -0.162 0.000 1.191 274 P CA 0.633 63.663 63.100 -0.116 0.000 0.771 274 P CB -0.087 31.471 31.700 -0.236 0.000 0.929 275 F N -0.264 119.645 119.950 -0.069 0.000 2.797 275 F HA 0.166 4.696 4.527 0.005 0.000 0.302 275 F C 0.728 176.550 175.800 0.036 0.000 1.130 275 F CA 0.167 58.152 58.000 -0.025 0.000 1.387 275 F CB -0.911 38.030 39.000 -0.098 0.000 1.107 275 F HN -0.108 nan 8.300 nan 0.000 0.577 276 N N 0.424 119.204 118.700 0.132 0.000 2.815 276 N HA -0.172 4.571 4.740 0.005 0.000 0.249 276 N C -0.570 175.004 175.510 0.107 0.000 1.114 276 N CA 0.087 53.221 53.050 0.141 0.000 0.717 276 N CB -1.302 37.317 38.487 0.220 0.000 1.074 276 N HN 0.120 nan 8.380 nan 0.000 0.555 277 L N 0.425 121.552 121.223 -0.160 0.000 2.464 277 L HA 0.178 4.521 4.340 0.005 0.000 0.264 277 L C 1.186 178.030 176.870 -0.042 0.000 1.199 277 L CA -0.015 54.629 54.840 -0.327 0.000 0.818 277 L CB 0.362 42.006 42.059 -0.690 0.000 1.102 277 L HN 0.211 nan 8.230 nan 0.000 0.473 278 E N 1.566 121.791 120.200 0.043 0.000 2.369 278 E HA 0.231 4.584 4.350 0.005 0.000 0.255 278 E C -2.287 174.373 176.600 0.099 0.000 1.172 278 E CA -1.739 54.681 56.400 0.033 0.000 0.932 278 E CB -0.094 29.564 29.700 -0.070 0.000 1.040 278 E HN 0.369 nan 8.360 nan 0.000 0.454 279 P HA -0.106 nan 4.420 nan 0.000 0.269 279 P C -0.312 177.024 177.300 0.060 0.000 1.209 279 P CA 0.220 63.373 63.100 0.089 0.000 0.776 279 P CB 0.262 31.987 31.700 0.043 0.000 0.876 280 Y N 3.903 124.218 120.300 0.026 0.000 2.114 280 Y HA -0.311 4.243 4.550 0.006 0.000 0.282 280 Y C 1.987 177.825 175.900 -0.104 0.000 1.165 280 Y CA 2.335 60.393 58.100 -0.071 0.000 1.148 280 Y CB -0.530 37.936 38.460 0.010 0.000 0.972 280 Y HN 0.507 nan 8.280 nan 0.000 0.504 281 E N 0.042 120.158 120.200 -0.140 0.000 2.209 281 E HA -0.215 4.138 4.350 0.005 0.000 0.196 281 E C 1.839 178.280 176.600 -0.264 0.000 0.993 281 E CA 1.546 57.809 56.400 -0.228 0.000 0.819 281 E CB -0.449 29.243 29.700 -0.013 0.000 0.745 281 E HN 0.486 nan 8.360 nan 0.000 0.477 282 K N 0.623 120.895 120.400 -0.214 0.000 2.365 282 K HA 0.017 4.340 4.320 0.005 0.000 0.199 282 K C 2.008 178.438 176.600 -0.283 0.000 1.045 282 K CA 0.531 56.698 56.287 -0.200 0.000 0.962 282 K CB -0.033 32.379 32.500 -0.146 0.000 0.759 282 K HN 0.221 nan 8.250 nan 0.000 0.469 283 L N 1.035 122.009 121.223 -0.414 0.000 2.201 283 L HA -0.112 4.231 4.340 0.005 0.000 0.212 283 L C 0.126 176.804 176.870 -0.319 0.000 1.105 283 L CA 0.792 55.376 54.840 -0.428 0.000 0.775 283 L CB -0.537 41.180 42.059 -0.570 0.000 0.913 283 L HN 0.288 nan 8.230 nan 0.000 0.440 284 E N -0.727 119.283 120.200 -0.316 0.000 2.297 284 E HA -0.214 4.139 4.350 0.005 0.000 0.228 284 E C 0.296 176.779 176.600 -0.195 0.000 1.213 284 E CA 0.084 56.355 56.400 -0.215 0.000 0.712 284 E CB -1.496 28.123 29.700 -0.135 0.000 1.202 284 E HN 0.501 nan 8.360 nan 0.000 0.376 285 A N 1.364 124.042 122.820 -0.237 0.000 2.498 285 A HA 0.358 4.680 4.320 0.005 0.000 0.239 285 A C -1.452 176.103 177.584 -0.047 0.000 1.068 285 A CA -0.821 51.135 52.037 -0.135 0.000 0.766 285 A CB 0.195 19.134 19.000 -0.100 0.000 1.003 285 A HN 0.085 nan 8.150 nan 0.000 0.497 286 P HA 0.284 nan 4.420 nan 0.000 0.274 286 P C -0.712 176.616 177.300 0.047 0.000 1.246 286 P CA -0.294 62.803 63.100 -0.004 0.000 0.795 286 P CB 0.738 32.425 31.700 -0.022 0.000 1.006 287 V N 2.073 122.013 119.914 0.044 0.000 2.364 287 V HA 0.268 4.391 4.120 0.005 0.000 0.272 287 V C 0.269 176.391 176.094 0.046 0.000 1.036 287 V CA -0.263 62.073 62.300 0.061 0.000 0.880 287 V CB 1.251 33.099 31.823 0.043 0.000 0.991 287 V HN 0.251 nan 8.190 nan 0.000 0.460 288 V N 3.873 123.823 119.914 0.060 0.000 2.760 288 V HA 0.486 4.608 4.120 0.005 0.000 0.309 288 V C 0.253 176.378 176.094 0.053 0.000 1.077 288 V CA -0.760 61.566 62.300 0.043 0.000 0.910 288 V CB 2.364 34.205 31.823 0.029 0.000 1.008 288 V HN 0.925 nan 8.190 nan 0.000 0.424 289 S N 3.223 118.948 115.700 0.042 0.000 2.576 289 S HA 0.539 5.012 4.470 0.005 0.000 0.272 289 S C 0.458 175.085 174.600 0.045 0.000 1.352 289 S CA 0.134 58.362 58.200 0.047 0.000 1.021 289 S CB 0.812 64.036 63.200 0.040 0.000 0.887 289 S HN 1.678 nan 8.310 nan 0.000 0.542 290 A N 2.043 124.891 122.820 0.047 0.000 2.483 290 A HA 0.463 4.786 4.320 0.005 0.000 0.238 290 A C 0.764 178.358 177.584 0.016 0.000 1.070 290 A CA -0.337 51.714 52.037 0.024 0.000 0.770 290 A CB -0.533 18.469 19.000 0.003 0.000 1.008 290 A HN 0.882 nan 8.150 nan 0.000 0.497 291 T N 1.881 116.437 114.554 0.003 0.000 2.869 291 T HA 0.486 4.839 4.350 0.005 0.000 0.295 291 T C 0.823 175.525 174.700 0.002 0.000 0.987 291 T CA 0.435 62.539 62.100 0.007 0.000 1.109 291 T CB 0.720 69.589 68.868 0.002 0.000 0.932 291 T HN 0.975 nan 8.240 nan 0.000 0.518 292 T N -0.727 113.837 114.554 0.016 0.000 2.919 292 T HA 0.682 5.035 4.350 0.005 0.000 0.282 292 T C 1.702 176.416 174.700 0.023 0.000 1.020 292 T CA -0.423 61.687 62.100 0.017 0.000 0.994 292 T CB 1.119 70.002 68.868 0.025 0.000 1.180 292 T HN 0.439 nan 8.240 nan 0.000 0.566 293 A N 0.031 122.865 122.820 0.023 0.000 1.883 293 A HA -0.142 4.181 4.320 0.005 0.000 0.217 293 A C 2.410 180.018 177.584 0.040 0.000 1.186 293 A CA 2.227 54.280 52.037 0.027 0.000 0.624 293 A CB -1.393 17.621 19.000 0.023 0.000 0.822 293 A HN 0.991 nan 8.150 nan 0.000 0.444 294 Q N -0.570 119.254 119.800 0.041 0.000 2.084 294 Q HA -0.240 4.103 4.340 0.005 0.000 0.202 294 Q C 1.311 177.364 176.000 0.088 0.000 0.978 294 Q CA 1.858 57.691 55.803 0.051 0.000 0.844 294 Q CB -0.225 28.532 28.738 0.031 0.000 0.898 294 Q HN 0.605 nan 8.270 nan 0.000 0.426 295 D N 0.662 121.109 120.400 0.079 0.000 2.104 295 D HA -0.164 4.479 4.640 0.005 0.000 0.194 295 D C 1.772 178.130 176.300 0.097 0.000 0.994 295 D CA 1.479 55.542 54.000 0.105 0.000 0.830 295 D CB -0.083 40.756 40.800 0.065 0.000 0.959 295 D HN 0.341 nan 8.370 nan 0.000 0.452 296 K N 0.594 121.032 120.400 0.063 0.000 2.026 296 K HA -0.143 4.180 4.320 0.005 0.000 0.208 296 K C 2.199 178.837 176.600 0.064 0.000 1.048 296 K CA 0.982 57.300 56.287 0.052 0.000 0.929 296 K CB -0.106 32.418 32.500 0.041 0.000 0.713 296 K HN 0.141 nan 8.250 nan 0.000 0.439 297 E N -0.034 120.213 120.200 0.078 0.000 2.058 297 E HA -0.251 4.102 4.350 0.005 0.000 0.194 297 E C 2.058 178.732 176.600 0.123 0.000 0.997 297 E CA 1.496 57.948 56.400 0.086 0.000 0.801 297 E CB -0.121 29.627 29.700 0.079 0.000 0.746 297 E HN 0.307 nan 8.360 nan 0.000 0.450 298 H N 0.096 119.183 119.070 0.027 0.000 2.352 298 H HA -0.071 4.488 4.556 0.005 0.000 0.299 298 H C 1.739 177.089 175.328 0.037 0.000 1.097 298 H CA 1.955 58.020 56.048 0.028 0.000 1.311 298 H CB -0.399 29.375 29.762 0.021 0.000 1.377 298 H HN 0.179 nan 8.280 nan 0.000 0.504 299 A N 0.683 123.409 122.820 -0.156 0.000 1.933 299 A HA -0.095 4.228 4.320 0.005 0.000 0.218 299 A C 2.352 179.902 177.584 -0.055 0.000 1.175 299 A CA 1.476 53.411 52.037 -0.171 0.000 0.628 299 A CB -0.553 18.409 19.000 -0.063 0.000 0.814 299 A HN 0.410 nan 8.150 nan 0.000 0.444 300 I N 1.067 121.641 120.570 0.006 0.000 2.286 300 I HA -0.262 3.911 4.170 0.005 0.000 0.248 300 I C 2.424 178.561 176.117 0.033 0.000 1.115 300 I CA 1.883 63.207 61.300 0.040 0.000 1.392 300 I CB -1.104 36.925 38.000 0.048 0.000 1.065 300 I HN 0.535 nan 8.210 nan 0.000 0.418 301 K N 0.775 121.191 120.400 0.026 0.000 2.026 301 K HA -0.132 4.191 4.320 0.005 0.000 0.208 301 K C 2.172 178.786 176.600 0.022 0.000 1.048 301 K CA 1.233 57.545 56.287 0.041 0.000 0.929 301 K CB -0.813 31.741 32.500 0.090 0.000 0.713 301 K HN 0.252 nan 8.250 nan 0.000 0.439 302 L N 1.207 122.408 121.223 -0.037 0.000 2.079 302 L HA -0.164 4.179 4.340 0.005 0.000 0.210 302 L C 2.629 179.518 176.870 0.031 0.000 1.081 302 L CA 1.139 55.965 54.840 -0.023 0.000 0.752 302 L CB -0.507 41.499 42.059 -0.088 0.000 0.896 302 L HN 0.161 nan 8.230 nan 0.000 0.433 303 I N -0.563 120.037 120.570 0.050 0.000 2.226 303 I HA -0.264 3.909 4.170 0.005 0.000 0.245 303 I C 2.510 178.664 176.117 0.063 0.000 1.100 303 I CA 1.268 62.624 61.300 0.094 0.000 1.374 303 I CB -0.244 37.839 38.000 0.138 0.000 1.057 303 I HN 0.290 nan 8.210 nan 0.000 0.413 304 E N 0.706 120.934 120.200 0.047 0.000 2.047 304 E HA -0.216 4.137 4.350 0.005 0.000 0.191 304 E C 2.080 178.699 176.600 0.032 0.000 0.987 304 E CA 1.170 57.592 56.400 0.036 0.000 0.799 304 E CB -0.060 29.661 29.700 0.035 0.000 0.752 304 E HN 0.513 nan 8.360 nan 0.000 0.449 305 E N 0.632 120.853 120.200 0.035 0.000 2.086 305 E HA -0.220 4.132 4.350 0.005 0.000 0.200 305 E C 1.875 178.492 176.600 0.028 0.000 1.012 305 E CA 1.161 57.581 56.400 0.033 0.000 0.812 305 E CB -0.216 29.507 29.700 0.037 0.000 0.743 305 E HN 0.175 nan 8.360 nan 0.000 0.453 306 A N 0.530 123.369 122.820 0.032 0.000 2.239 306 A HA 0.209 4.532 4.320 0.005 0.000 0.209 306 A C 1.700 179.293 177.584 0.014 0.000 1.171 306 A CA 0.836 52.887 52.037 0.023 0.000 0.768 306 A CB -0.553 18.463 19.000 0.027 0.000 0.790 306 A HN 0.367 nan 8.150 nan 0.000 0.478 307 G N -1.327 107.483 108.800 0.017 0.000 2.160 307 G HA2 -0.236 3.727 3.960 0.005 0.000 0.251 307 G HA3 -0.236 3.727 3.960 0.005 0.000 0.251 307 G C 0.185 175.091 174.900 0.010 0.000 1.008 307 G CA 0.632 45.738 45.100 0.010 0.000 0.724 307 G HN 0.449 nan 8.290 nan 0.000 0.514 308 L N -1.304 119.932 121.223 0.021 0.000 2.657 308 L HA 0.818 5.161 4.340 0.005 0.000 0.240 308 L C 1.114 177.990 176.870 0.010 0.000 1.151 308 L CA -0.430 54.424 54.840 0.024 0.000 0.831 308 L CB 0.875 42.964 42.059 0.051 0.000 1.539 308 L HN 0.431 nan 8.230 nan 0.000 0.511 309 K N 0.000 120.393 120.400 -0.011 0.000 2.780 309 K HA 0.000 4.323 4.320 0.005 0.000 0.191 309 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 309 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543