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 1s9c_1_C DATA FIRST_RESID 6 DATA SEQUENCE GFAGAIGQKL PPFSYAYTEL EAIMYALGVG ASIKDPKDLK FIYEGSSDFS DATA SEQUENCE CLPTFGVIIG QKSMXXXGLA EIPGLSINFA KVLHGEQYLE LYKPLPRAGK DATA SEQUENCE LKCEAVVADV LDKGSGVVII MDVYSYSXXE LICHNQFSLF LXXXXXXXXK DATA SEQUENCE RTSDKVKVAV AIPNRPPDAV LTDTTSLNQA ALYRLSGDWN PLHIDPNFAS DATA SEQUENCE LAGFDKPILH GLCTFGFSAR RVLQQFADND VSRFKAVKAR FAKPVYPGQT DATA SEQUENCE LQTEMWKEGN RIHFQTKVQE TGDIVISNAY VDLA 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.856 174.900 -0.074 0.000 0.946 6 G CA 0.000 45.103 45.100 0.006 0.000 0.502 7 F N 1.868 121.820 119.950 0.004 0.000 2.512 7 F HA 0.357 4.884 4.527 0.000 0.000 0.296 7 F C 2.821 178.627 175.800 0.011 0.000 1.110 7 F CA 1.241 59.244 58.000 0.005 0.000 1.446 7 F CB 0.121 39.120 39.000 -0.002 0.000 1.092 7 F HN 0.365 nan 8.300 nan 0.000 0.554 8 A N -0.020 122.906 122.820 0.177 0.000 2.206 8 A HA 0.171 4.491 4.320 0.000 0.000 0.211 8 A C 2.378 180.001 177.584 0.065 0.000 1.158 8 A CA 1.084 53.186 52.037 0.108 0.000 0.761 8 A CB -1.281 17.772 19.000 0.088 0.000 0.801 8 A HN 0.348 nan 8.150 nan 0.000 0.473 9 G N -1.315 107.510 108.800 0.041 0.000 2.813 9 G HA2 0.242 4.202 3.960 0.000 0.000 0.209 9 G HA3 0.242 4.202 3.960 0.000 0.000 0.209 9 G C 1.156 176.064 174.900 0.013 0.000 1.150 9 G CA 0.808 45.917 45.100 0.014 0.000 0.785 9 G HN 0.644 nan 8.290 nan 0.000 0.535 10 A N 0.352 123.188 122.820 0.026 0.000 2.220 10 A HA 0.398 4.718 4.320 0.000 0.000 0.211 10 A C 1.088 178.703 177.584 0.051 0.000 1.176 10 A CA -0.406 51.650 52.037 0.031 0.000 0.834 10 A CB -0.062 18.956 19.000 0.031 0.000 0.868 10 A HN 0.296 nan 8.150 nan 0.000 0.488 11 I N 1.045 121.650 120.570 0.058 0.000 2.886 11 I HA 0.176 4.346 4.170 0.000 0.000 0.293 11 I C 1.391 177.540 176.117 0.053 0.000 1.157 11 I CA 0.947 62.284 61.300 0.061 0.000 1.472 11 I CB -0.757 37.277 38.000 0.057 0.000 1.492 11 I HN 0.418 nan 8.210 nan 0.000 0.652 12 G N 3.653 112.488 108.800 0.059 0.000 3.638 12 G HA2 -0.172 3.788 3.960 0.000 0.000 0.196 12 G HA3 -0.172 3.788 3.960 0.000 0.000 0.196 12 G C 0.126 175.059 174.900 0.055 0.000 1.315 12 G CA -0.775 44.357 45.100 0.054 0.000 0.944 12 G HN 0.428 nan 8.290 nan 0.000 0.434 13 Q N 1.491 121.318 119.800 0.045 0.000 3.744 13 Q HA -0.108 4.232 4.340 0.000 0.000 0.396 13 Q C 0.278 176.311 176.000 0.056 0.000 1.057 13 Q CA 1.233 57.061 55.803 0.041 0.000 1.174 13 Q CB 0.214 28.972 28.738 0.034 0.000 1.205 13 Q HN 0.655 nan 8.270 nan 0.000 0.535 14 K N 3.125 123.555 120.400 0.050 0.000 2.201 14 K HA 0.391 4.712 4.320 0.000 0.000 0.278 14 K C -0.279 176.360 176.600 0.065 0.000 1.027 14 K CA -0.355 55.971 56.287 0.064 0.000 0.909 14 K CB 0.608 33.137 32.500 0.049 0.000 1.062 14 K HN 0.421 nan 8.250 nan 0.000 0.465 15 L N 5.301 126.577 121.223 0.090 0.000 2.375 15 L HA 0.442 4.782 4.340 0.000 0.000 0.268 15 L C -1.960 174.975 176.870 0.107 0.000 1.058 15 L CA -2.567 52.328 54.840 0.091 0.000 0.803 15 L CB 1.069 43.191 42.059 0.104 0.000 1.212 15 L HN 0.574 nan 8.230 nan 0.000 0.451 16 P HA 0.061 nan 4.420 nan 0.000 0.262 16 P C -2.327 175.086 177.300 0.189 0.000 1.199 16 P CA -0.633 62.532 63.100 0.107 0.000 0.763 16 P CB -0.250 31.497 31.700 0.078 0.000 0.790 17 P HA 0.116 nan 4.420 nan 0.000 0.269 17 P C -0.861 176.560 177.300 0.202 0.000 1.215 17 P CA 0.223 63.396 63.100 0.122 0.000 0.780 17 P CB 0.384 32.106 31.700 0.036 0.000 0.898 18 F N -1.394 118.598 119.950 0.070 0.000 2.692 18 F HA 0.733 5.260 4.527 0.000 0.000 0.320 18 F C -0.806 175.054 175.800 0.099 0.000 1.123 18 F CA -1.238 56.803 58.000 0.069 0.000 0.961 18 F CB 1.029 40.065 39.000 0.059 0.000 1.383 18 F HN 0.408 nan 8.300 nan 0.000 0.483 19 S N 0.123 115.951 115.700 0.212 0.000 2.599 19 S HA 0.742 5.212 4.470 0.000 0.000 0.294 19 S C -2.046 172.741 174.600 0.312 0.000 1.094 19 S CA -0.628 57.649 58.200 0.129 0.000 0.931 19 S CB 2.018 65.268 63.200 0.084 0.000 1.093 19 S HN 1.004 nan 8.310 nan 0.000 0.488 20 Y N 0.728 121.115 120.300 0.144 0.000 2.373 20 Y HA 0.675 5.225 4.550 -0.000 0.000 0.336 20 Y C -0.665 175.348 175.900 0.188 0.000 0.979 20 Y CA -0.412 57.807 58.100 0.200 0.000 1.080 20 Y CB 1.653 40.244 38.460 0.220 0.000 1.190 20 Y HN 1.193 nan 8.280 nan 0.000 0.446 21 A N 5.765 128.409 122.820 -0.293 0.000 2.386 21 A HA 0.816 5.136 4.320 0.000 0.000 0.311 21 A C -2.055 175.410 177.584 -0.198 0.000 1.068 21 A CA -0.530 51.411 52.037 -0.161 0.000 0.743 21 A CB 0.937 19.869 19.000 -0.114 0.000 1.258 21 A HN 0.898 nan 8.150 nan 0.000 0.429 22 Y N -0.924 119.352 120.300 -0.038 0.000 2.670 22 Y HA 0.844 5.394 4.550 0.000 0.000 0.334 22 Y C -0.095 175.851 175.900 0.077 0.000 1.185 22 Y CA -0.402 57.728 58.100 0.051 0.000 1.053 22 Y CB 0.911 39.580 38.460 0.349 0.000 1.298 22 Y HN 0.916 nan 8.280 nan 0.000 0.459 23 T N -2.613 112.096 114.554 0.257 0.000 2.773 23 T HA 0.372 4.722 4.350 0.000 0.000 0.278 23 T C 0.196 175.033 174.700 0.228 0.000 1.011 23 T CA -0.511 61.671 62.100 0.136 0.000 1.014 23 T CB 1.649 70.546 68.868 0.048 0.000 1.293 23 T HN 0.649 nan 8.240 nan 0.000 0.554 24 E N -0.119 120.146 120.200 0.108 0.000 2.171 24 E HA -0.044 4.306 4.350 0.000 0.000 0.197 24 E C 1.770 178.425 176.600 0.092 0.000 0.997 24 E CA 0.941 57.394 56.400 0.087 0.000 0.810 24 E CB -0.491 29.052 29.700 -0.262 0.000 0.738 24 E HN 0.522 nan 8.360 nan 0.000 0.467 25 L N 1.279 122.540 121.223 0.065 0.000 1.955 25 L HA -0.244 4.096 4.340 0.000 0.000 0.213 25 L C 1.740 178.668 176.870 0.098 0.000 1.072 25 L CA 2.023 56.906 54.840 0.072 0.000 0.755 25 L CB -0.555 41.543 42.059 0.065 0.000 0.888 25 L HN -0.071 nan 8.230 nan 0.000 0.432 26 E N 0.255 120.537 120.200 0.136 0.000 2.130 26 E HA -0.210 4.140 4.350 0.000 0.000 0.196 26 E C 2.141 178.753 176.600 0.020 0.000 0.998 26 E CA 1.560 58.062 56.400 0.171 0.000 0.806 26 E CB -0.728 29.172 29.700 0.334 0.000 0.738 26 E HN 0.679 nan 8.360 nan 0.000 0.459 27 A N 0.598 123.315 122.820 -0.171 0.000 1.855 27 A HA -0.148 4.172 4.320 0.000 0.000 0.215 27 A C 2.285 179.825 177.584 -0.073 0.000 1.191 27 A CA 1.383 53.137 52.037 -0.471 0.000 0.613 27 A CB -0.696 18.116 19.000 -0.312 0.000 0.829 27 A HN 0.212 nan 8.150 nan 0.000 0.442 28 I N -0.963 119.667 120.570 0.099 0.000 2.208 28 I HA -0.309 3.861 4.170 0.000 0.000 0.245 28 I C 2.739 178.908 176.117 0.088 0.000 1.097 28 I CA 1.794 63.181 61.300 0.145 0.000 1.363 28 I CB -0.305 37.800 38.000 0.174 0.000 1.051 28 I HN 0.412 nan 8.210 nan 0.000 0.413 29 M N -0.354 119.296 119.600 0.084 0.000 2.149 29 M HA -0.283 4.197 4.480 0.000 0.000 0.261 29 M C 2.451 178.794 176.300 0.071 0.000 1.064 29 M CA 1.975 57.317 55.300 0.070 0.000 1.102 29 M CB -0.265 32.384 32.600 0.081 0.000 1.369 29 M HN 0.256 nan 8.290 nan 0.000 0.408 30 Y N 0.368 120.660 120.300 -0.013 0.000 2.163 30 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 30 Y C 2.211 178.102 175.900 -0.015 0.000 1.136 30 Y CA 1.760 59.867 58.100 0.012 0.000 1.147 30 Y CB -0.676 37.857 38.460 0.122 0.000 0.987 30 Y HN 0.247 nan 8.280 nan 0.000 0.509 31 A N 0.645 123.441 122.820 -0.041 0.000 1.883 31 A HA -0.200 4.120 4.320 0.000 0.000 0.217 31 A C 2.358 179.810 177.584 -0.220 0.000 1.186 31 A CA 2.043 53.971 52.037 -0.182 0.000 0.624 31 A CB -1.236 17.742 19.000 -0.038 0.000 0.822 31 A HN 0.579 nan 8.150 nan 0.000 0.444 32 L N -0.894 120.265 121.223 -0.106 0.000 1.994 32 L HA -0.137 4.203 4.340 0.000 0.000 0.208 32 L C 2.773 179.564 176.870 -0.131 0.000 1.071 32 L CA 1.245 56.032 54.840 -0.089 0.000 0.745 32 L CB -0.877 41.169 42.059 -0.022 0.000 0.892 32 L HN 0.502 nan 8.230 nan 0.000 0.431 33 G N -1.392 107.341 108.800 -0.112 0.000 2.586 33 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 33 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 33 G C 1.250 176.079 174.900 -0.117 0.000 1.128 33 G CA 0.467 45.537 45.100 -0.050 0.000 0.774 33 G HN 0.254 nan 8.290 nan 0.000 0.543 34 V N -0.636 119.038 119.914 -0.400 0.000 3.427 34 V HA 0.500 4.620 4.120 0.000 0.000 0.305 34 V C 1.648 177.003 176.094 -1.231 0.000 1.412 34 V CA 1.193 63.083 62.300 -0.682 0.000 1.086 34 V CB 0.271 31.577 31.823 -0.861 0.000 0.964 34 V HN 0.627 nan 8.190 nan 0.000 0.439 35 G N 0.252 108.537 108.800 -0.859 0.000 2.481 35 G HA2 -0.111 3.849 3.960 0.000 0.000 0.200 35 G HA3 -0.111 3.849 3.960 0.000 0.000 0.200 35 G C 0.578 175.247 174.900 -0.386 0.000 1.012 35 G CA -0.000 44.575 45.100 -0.874 0.000 0.676 35 G HN 1.186 nan 8.290 nan 0.000 0.488 36 A N 0.273 122.898 122.820 -0.325 0.000 2.587 36 A HA 0.562 4.882 4.320 0.000 0.000 0.233 36 A C 0.683 178.229 177.584 -0.065 0.000 1.049 36 A CA 1.806 53.760 52.037 -0.137 0.000 0.754 36 A CB 0.344 19.307 19.000 -0.062 0.000 0.977 36 A HN 1.861 nan 8.150 nan 0.000 0.509 37 S N 1.063 116.754 115.700 -0.015 0.000 2.548 37 S HA 0.452 4.922 4.470 0.000 0.000 0.276 37 S C 0.560 175.169 174.600 0.015 0.000 1.129 37 S CA -0.179 58.020 58.200 -0.000 0.000 0.931 37 S CB 0.877 64.076 63.200 -0.002 0.000 1.068 37 S HN 1.208 nan 8.310 nan 0.000 0.480 38 I N 2.422 122.999 120.570 0.012 0.000 3.334 38 I HA 0.193 4.363 4.170 0.000 0.000 0.282 38 I C 1.807 177.923 176.117 -0.001 0.000 1.313 38 I CA 0.548 61.852 61.300 0.007 0.000 1.396 38 I CB -0.188 37.808 38.000 -0.006 0.000 1.054 38 I HN 0.607 nan 8.210 nan 0.000 0.495 39 K N 1.561 121.961 120.400 0.001 0.000 2.211 39 K HA -0.171 4.149 4.320 0.000 0.000 0.203 39 K C 0.430 177.029 176.600 -0.002 0.000 1.050 39 K CA 1.044 57.330 56.287 -0.002 0.000 0.945 39 K CB 0.055 32.556 32.500 0.001 0.000 0.732 39 K HN 0.413 nan 8.250 nan 0.000 0.451 40 D N 0.131 120.533 120.400 0.002 0.000 2.373 40 D HA 0.146 4.786 4.640 0.000 0.000 0.227 40 D C -2.081 174.219 176.300 0.000 0.000 1.091 40 D CA -2.674 51.326 54.000 0.001 0.000 0.840 40 D CB 1.846 42.651 40.800 0.007 0.000 1.060 40 D HN -0.139 nan 8.370 nan 0.000 0.502 41 P HA -0.163 nan 4.420 nan 0.000 0.217 41 P C 0.883 178.170 177.300 -0.021 0.000 1.151 41 P CA 1.411 64.504 63.100 -0.013 0.000 0.849 41 P CB 0.268 31.959 31.700 -0.015 0.000 0.787 42 K N -0.968 119.419 120.400 -0.022 0.000 2.280 42 K HA -0.129 4.191 4.320 0.000 0.000 0.202 42 K C 1.102 177.659 176.600 -0.071 0.000 1.047 42 K CA 1.080 57.340 56.287 -0.045 0.000 0.942 42 K CB -0.415 32.072 32.500 -0.022 0.000 0.739 42 K HN 0.160 nan 8.250 nan 0.000 0.457 43 D N 0.618 121.017 120.400 -0.002 0.000 2.347 43 D HA -0.050 4.590 4.640 0.000 0.000 0.213 43 D C 1.443 177.749 176.300 0.008 0.000 0.985 43 D CA 0.211 54.253 54.000 0.071 0.000 0.879 43 D CB 0.102 40.973 40.800 0.118 0.000 0.919 43 D HN -0.009 nan 8.370 nan 0.000 0.526 44 L N 1.159 122.371 121.223 -0.019 0.000 2.187 44 L HA -0.146 4.194 4.340 0.000 0.000 0.213 44 L C 2.000 178.880 176.870 0.018 0.000 1.100 44 L CA 1.529 56.392 54.840 0.038 0.000 0.765 44 L CB -0.298 41.788 42.059 0.046 0.000 0.904 44 L HN -0.112 nan 8.230 nan 0.000 0.437 45 K N -1.315 118.952 120.400 -0.221 0.000 2.152 45 K HA -0.195 4.125 4.320 0.000 0.000 0.206 45 K C 1.351 177.619 176.600 -0.554 0.000 1.048 45 K CA 1.724 57.738 56.287 -0.455 0.000 0.933 45 K CB -0.126 31.883 32.500 -0.819 0.000 0.721 45 K HN 0.369 nan 8.250 nan 0.000 0.447 46 F N -0.542 119.373 119.950 -0.058 0.000 2.704 46 F HA 0.249 4.776 4.527 -0.000 0.000 0.304 46 F C 1.457 177.296 175.800 0.066 0.000 1.094 46 F CA -0.135 57.781 58.000 -0.139 0.000 1.275 46 F CB 0.335 39.247 39.000 -0.146 0.000 1.073 46 F HN -0.081 nan 8.300 nan 0.000 0.586 47 I N -1.947 118.796 120.570 0.287 0.000 3.790 47 I HA 0.012 4.182 4.170 0.000 0.000 0.305 47 I C -0.353 175.969 176.117 0.343 0.000 1.253 47 I CA 0.243 61.707 61.300 0.274 0.000 1.355 47 I CB 0.380 38.481 38.000 0.168 0.000 1.137 47 I HN -0.111 nan 8.210 nan 0.000 0.435 48 Y N 4.036 124.455 120.300 0.199 0.000 2.356 48 Y HA 0.200 4.750 4.550 0.000 0.000 0.334 48 Y C 1.378 177.294 175.900 0.027 0.000 0.958 48 Y CA -1.914 56.240 58.100 0.089 0.000 1.196 48 Y CB 0.621 39.107 38.460 0.045 0.000 1.137 48 Y HN 0.123 nan 8.280 nan 0.000 0.485 49 E N 2.887 122.801 120.200 -0.476 0.000 2.204 49 E HA -0.113 4.237 4.350 0.000 0.000 0.195 49 E C 1.529 177.583 176.600 -0.910 0.000 0.990 49 E CA 1.272 57.017 56.400 -1.092 0.000 0.821 49 E CB -0.601 28.605 29.700 -0.823 0.000 0.750 49 E HN 0.891 nan 8.360 nan 0.000 0.477 50 G N 1.057 108.994 108.800 -1.439 0.000 2.534 50 G HA2 -0.167 3.794 3.960 0.000 0.000 0.217 50 G HA3 -0.167 3.794 3.960 0.000 0.000 0.217 50 G C 0.856 175.262 174.900 -0.824 0.000 1.128 50 G CA 0.396 44.724 45.100 -1.287 0.000 0.784 50 G HN 0.331 nan 8.290 nan 0.000 0.542 51 S N 0.519 115.792 115.700 -0.713 0.000 2.546 51 S HA 0.152 4.622 4.470 0.000 0.000 0.290 51 S C 2.013 176.571 174.600 -0.070 0.000 1.290 51 S CA 0.488 58.613 58.200 -0.124 0.000 1.069 51 S CB 0.708 63.947 63.200 0.064 0.000 0.846 51 S HN 0.476 nan 8.310 nan 0.000 0.495 52 S N 2.830 118.511 115.700 -0.032 0.000 2.474 52 S HA -0.073 4.397 4.470 0.000 0.000 0.235 52 S C 1.154 175.754 174.600 0.001 0.000 0.997 52 S CA 0.967 59.156 58.200 -0.019 0.000 0.949 52 S CB -0.130 63.062 63.200 -0.012 0.000 0.766 52 S HN 0.780 nan 8.310 nan 0.000 0.517 53 D N 0.226 120.623 120.400 -0.007 0.000 2.350 53 D HA 0.185 4.825 4.640 0.000 0.000 0.213 53 D C -0.012 176.255 176.300 -0.055 0.000 1.031 53 D CA -0.781 53.194 54.000 -0.041 0.000 0.861 53 D CB -0.383 40.365 40.800 -0.086 0.000 0.926 53 D HN 0.384 nan 8.370 nan 0.000 0.520 54 F N 1.706 121.575 119.950 -0.135 0.000 2.500 54 F HA -0.081 4.446 4.527 -0.000 0.000 0.409 54 F C 0.051 175.810 175.800 -0.068 0.000 0.982 54 F CA 0.589 58.514 58.000 -0.124 0.000 1.163 54 F CB 0.263 39.188 39.000 -0.125 0.000 0.942 54 F HN -0.264 nan 8.300 nan 0.000 0.535 55 S N 4.757 119.924 115.700 -0.889 0.000 2.627 55 S HA 0.491 4.961 4.470 0.000 0.000 0.283 55 S C -1.161 173.040 174.600 -0.665 0.000 1.127 55 S CA -0.895 56.984 58.200 -0.535 0.000 0.863 55 S CB 1.634 64.728 63.200 -0.176 0.000 1.121 55 S HN 0.869 nan 8.310 nan 0.000 0.479 56 C N 2.487 121.600 119.300 -0.311 0.000 2.365 56 C HA 0.620 5.080 4.460 0.000 0.000 0.351 56 C C -0.044 174.855 174.990 -0.152 0.000 1.240 56 C CA -0.792 58.073 59.018 -0.255 0.000 2.062 56 C CB -1.097 26.550 27.740 -0.154 0.000 2.387 56 C HN 0.806 nan 8.230 nan 0.000 0.537 57 L N 7.660 128.766 121.223 -0.194 0.000 2.410 57 L HA 0.218 4.558 4.340 0.000 0.000 0.273 57 L C -1.171 175.559 176.870 -0.233 0.000 1.152 57 L CA -0.990 53.678 54.840 -0.286 0.000 0.855 57 L CB 0.793 42.665 42.059 -0.311 0.000 1.129 57 L HN 0.592 nan 8.230 nan 0.000 0.463 58 P HA -0.231 nan 4.420 nan 0.000 0.217 58 P C 1.385 178.487 177.300 -0.329 0.000 1.162 58 P CA 1.732 64.551 63.100 -0.467 0.000 0.901 58 P CB -0.036 30.967 31.700 -1.163 0.000 0.793 59 T N -4.452 109.908 114.554 -0.323 0.000 3.155 59 T HA -0.129 4.221 4.350 0.000 0.000 0.264 59 T C 1.378 175.981 174.700 -0.162 0.000 1.160 59 T CA 0.181 62.233 62.100 -0.080 0.000 1.075 59 T CB -1.371 67.568 68.868 0.118 0.000 0.921 59 T HN -0.026 nan 8.240 nan 0.000 0.533 60 F N 2.655 122.317 119.950 -0.480 0.000 2.451 60 F HA 0.226 4.753 4.527 0.000 0.000 0.299 60 F C 2.129 177.607 175.800 -0.537 0.000 1.101 60 F CA 0.209 57.707 58.000 -0.836 0.000 1.436 60 F CB -0.732 37.878 39.000 -0.650 0.000 1.074 60 F HN 0.259 nan 8.300 nan 0.000 0.553 61 G N -0.154 108.436 108.800 -0.349 0.000 2.470 61 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 61 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 61 G C 1.703 176.408 174.900 -0.324 0.000 1.121 61 G CA 1.036 45.948 45.100 -0.314 0.000 0.766 61 G HN 0.333 nan 8.290 nan 0.000 0.553 62 V N 0.876 120.624 119.914 -0.278 0.000 2.515 62 V HA -0.091 4.029 4.120 0.000 0.000 0.250 62 V C 2.641 178.618 176.094 -0.194 0.000 1.058 62 V CA 1.130 63.331 62.300 -0.165 0.000 1.064 62 V CB -0.238 31.549 31.823 -0.060 0.000 0.675 62 V HN 0.408 nan 8.190 nan 0.000 0.461 63 I N -0.652 119.600 120.570 -0.529 0.000 2.500 63 I HA -0.153 4.017 4.170 0.000 0.000 0.252 63 I C 2.217 177.822 176.117 -0.854 0.000 1.142 63 I CA 1.344 62.249 61.300 -0.657 0.000 1.451 63 I CB -0.104 37.335 38.000 -0.935 0.000 1.093 63 I HN 0.252 nan 8.210 nan 0.000 0.430 64 I N 0.672 120.651 120.570 -0.985 0.000 2.179 64 I HA -0.212 3.958 4.170 0.000 0.000 0.242 64 I C 2.329 178.270 176.117 -0.295 0.000 1.088 64 I CA 1.760 62.523 61.300 -0.895 0.000 1.357 64 I CB -0.573 37.132 38.000 -0.492 0.000 1.051 64 I HN 0.232 nan 8.210 nan 0.000 0.409 65 G N -0.836 107.918 108.800 -0.077 0.000 3.042 65 G HA2 -0.101 3.859 3.960 0.000 0.000 0.212 65 G HA3 -0.101 3.859 3.960 0.000 0.000 0.212 65 G C 1.392 176.394 174.900 0.170 0.000 1.166 65 G CA -0.168 45.051 45.100 0.200 0.000 0.767 65 G HN 0.360 nan 8.290 nan 0.000 0.546 66 Q N 0.511 120.330 119.800 0.031 0.000 2.245 66 Q HA 0.033 4.373 4.340 0.000 0.000 0.201 66 Q C 2.204 178.068 176.000 -0.227 0.000 0.955 66 Q CA 0.728 56.465 55.803 -0.109 0.000 0.870 66 Q CB -0.147 28.584 28.738 -0.012 0.000 0.945 66 Q HN 0.442 nan 8.270 nan 0.000 0.461 67 K N 0.440 120.733 120.400 -0.177 0.000 2.448 67 K HA -0.196 4.124 4.320 0.000 0.000 0.200 67 K C 1.480 177.717 176.600 -0.604 0.000 1.045 67 K CA 1.414 57.543 56.287 -0.263 0.000 0.933 67 K CB 0.047 32.520 32.500 -0.044 0.000 0.755 67 K HN 0.346 nan 8.250 nan 0.000 0.481 68 S N 0.055 115.349 115.700 -0.677 0.000 2.460 68 S HA 0.001 4.471 4.470 0.000 0.000 0.185 68 S C 1.161 175.509 174.600 -0.421 0.000 0.908 68 S CA -0.136 57.678 58.200 -0.643 0.000 0.894 68 S CB -0.623 62.267 63.200 -0.517 0.000 0.855 68 S HN 0.367 nan 8.310 nan 0.000 0.574 74 L N 2.399 123.517 121.223 -0.176 0.000 2.919 74 L HA 0.465 4.805 4.340 0.000 0.000 0.242 74 L C 1.748 178.602 176.870 -0.026 0.000 1.366 74 L CA 0.408 55.224 54.840 -0.041 0.000 1.212 74 L CB 0.381 42.488 42.059 0.081 0.000 1.604 74 L HN 0.364 nan 8.230 nan 0.000 0.433 75 A N -1.299 121.483 122.820 -0.064 0.000 2.382 75 A HA 0.130 4.450 4.320 0.000 0.000 0.228 75 A C 1.682 179.239 177.584 -0.046 0.000 1.217 75 A CA -0.107 51.901 52.037 -0.048 0.000 0.923 75 A CB 0.246 19.209 19.000 -0.062 0.000 0.979 75 A HN 0.255 nan 8.150 nan 0.000 0.515 76 E N 0.195 120.367 120.200 -0.047 0.000 2.482 76 E HA 0.068 4.418 4.350 0.000 0.000 0.196 76 E C 0.011 176.597 176.600 -0.023 0.000 1.047 76 E CA 0.392 56.772 56.400 -0.033 0.000 0.869 76 E CB -0.033 29.650 29.700 -0.028 0.000 0.836 76 E HN 0.673 nan 8.360 nan 0.000 0.520 77 I N 4.240 124.793 120.570 -0.029 0.000 2.268 77 I HA 0.116 4.286 4.170 0.000 0.000 0.290 77 I C -2.099 173.980 176.117 -0.063 0.000 1.125 77 I CA -1.945 59.334 61.300 -0.035 0.000 1.236 77 I CB 0.075 38.058 38.000 -0.029 0.000 1.469 77 I HN -0.296 nan 8.210 nan 0.000 0.512 78 P HA -0.154 nan 4.420 nan 0.000 0.257 78 P C 0.956 178.200 177.300 -0.093 0.000 1.144 78 P CA 1.267 64.331 63.100 -0.060 0.000 0.761 78 P CB 0.580 32.256 31.700 -0.041 0.000 0.734 79 G N 2.329 111.068 108.800 -0.103 0.000 2.195 79 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 79 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 79 G C -0.075 174.683 174.900 -0.237 0.000 0.984 79 G CA -0.168 44.847 45.100 -0.142 0.000 0.633 79 G HN 0.518 nan 8.290 nan 0.000 0.525 80 L N 1.519 122.601 121.223 -0.234 0.000 2.272 80 L HA 0.652 4.992 4.340 0.000 0.000 0.289 80 L C 0.490 177.281 176.870 -0.131 0.000 1.032 80 L CA -0.252 54.402 54.840 -0.309 0.000 0.810 80 L CB 1.960 43.855 42.059 -0.273 0.000 1.205 80 L HN 0.158 nan 8.230 nan 0.000 0.422 81 S N 5.157 120.810 115.700 -0.079 0.000 2.222 81 S HA 0.449 4.919 4.470 0.000 0.000 0.173 81 S C 0.018 174.655 174.600 0.062 0.000 1.466 81 S CA -0.625 57.575 58.200 -0.001 0.000 1.184 81 S CB -0.449 62.754 63.200 0.005 0.000 1.168 81 S HN 0.422 nan 8.310 nan 0.000 0.475 82 I N 2.443 123.062 120.570 0.082 0.000 2.696 82 I HA 0.154 4.324 4.170 0.000 0.000 0.284 82 I C 0.363 176.556 176.117 0.127 0.000 1.129 82 I CA -0.369 61.011 61.300 0.132 0.000 1.410 82 I CB 0.423 38.516 38.000 0.155 0.000 1.399 82 I HN 0.410 nan 8.210 nan 0.000 0.579 83 N N 4.376 123.145 118.700 0.115 0.000 2.719 83 N HA 0.100 4.840 4.740 0.000 0.000 0.243 83 N C 0.587 176.182 175.510 0.142 0.000 1.104 83 N CA -0.296 52.820 53.050 0.111 0.000 0.981 83 N CB 0.207 38.731 38.487 0.062 0.000 1.290 83 N HN 0.494 nan 8.380 nan 0.000 0.513 84 F N 2.342 122.318 119.950 0.044 0.000 2.225 84 F HA -0.260 4.267 4.527 -0.000 0.000 0.302 84 F C 1.998 177.842 175.800 0.072 0.000 1.068 84 F CA 1.123 59.149 58.000 0.044 0.000 1.327 84 F CB 0.041 39.061 39.000 0.033 0.000 1.043 84 F HN 0.501 nan 8.300 nan 0.000 0.506 85 A N -0.917 121.969 122.820 0.109 0.000 2.119 85 A HA -0.087 4.233 4.320 0.000 0.000 0.217 85 A C 1.921 179.525 177.584 0.033 0.000 1.153 85 A CA 0.929 53.027 52.037 0.102 0.000 0.692 85 A CB -0.385 18.719 19.000 0.174 0.000 0.799 85 A HN 0.341 nan 8.150 nan 0.000 0.458 86 K N 0.180 120.580 120.400 0.000 0.000 2.593 86 K HA 0.343 4.663 4.320 0.000 0.000 0.208 86 K C -1.139 175.436 176.600 -0.042 0.000 1.051 86 K CA -0.032 56.250 56.287 -0.009 0.000 1.111 86 K CB 0.706 33.203 32.500 -0.006 0.000 0.849 86 K HN 0.207 nan 8.250 nan 0.000 0.479 87 V N 2.299 122.150 119.914 -0.106 0.000 2.417 87 V HA 0.397 4.517 4.120 0.000 0.000 0.291 87 V C -0.128 175.909 176.094 -0.094 0.000 1.024 87 V CA -0.837 61.390 62.300 -0.122 0.000 0.861 87 V CB 1.743 33.441 31.823 -0.209 0.000 0.985 87 V HN 0.166 nan 8.190 nan 0.000 0.436 88 L N 3.505 124.762 121.223 0.057 0.000 2.334 88 L HA 0.542 4.882 4.340 0.000 0.000 0.272 88 L C -0.004 176.995 176.870 0.214 0.000 1.020 88 L CA -0.699 54.224 54.840 0.139 0.000 0.812 88 L CB 1.568 43.777 42.059 0.251 0.000 1.264 88 L HN 0.673 nan 8.230 nan 0.000 0.439 89 H N 0.874 119.995 119.070 0.086 0.000 2.741 89 H HA 0.180 4.736 4.556 0.000 0.000 0.282 89 H C 0.741 176.243 175.328 0.289 0.000 1.122 89 H CA -0.278 55.864 56.048 0.157 0.000 1.293 89 H CB 1.298 31.088 29.762 0.048 0.000 1.415 89 H HN 0.816 nan 8.280 nan 0.000 0.472 90 G N 3.807 112.903 108.800 0.493 0.000 2.408 90 G HA2 -0.042 3.918 3.960 0.000 0.000 0.213 90 G HA3 -0.042 3.918 3.960 0.000 0.000 0.213 90 G C 0.019 175.058 174.900 0.232 0.000 1.177 90 G CA 0.202 45.498 45.100 0.327 0.000 0.802 90 G HN 0.597 nan 8.290 nan 0.000 0.533 91 E N -1.685 118.635 120.200 0.199 0.000 2.446 91 E HA 0.581 4.931 4.350 0.000 0.000 0.276 91 E C -1.555 175.028 176.600 -0.028 0.000 0.969 91 E CA -0.778 55.553 56.400 -0.114 0.000 0.800 91 E CB 2.071 31.730 29.700 -0.068 0.000 1.341 91 E HN 0.039 nan 8.360 nan 0.000 0.460 92 Q N 0.929 120.576 119.800 -0.255 0.000 2.340 92 Q HA 0.439 4.779 4.340 0.000 0.000 0.276 92 Q C -2.296 173.610 176.000 -0.156 0.000 1.048 92 Q CA -0.799 54.875 55.803 -0.214 0.000 0.832 92 Q CB 1.692 30.137 28.738 -0.488 0.000 1.373 92 Q HN 0.592 nan 8.270 nan 0.000 0.409 93 Y N 3.496 123.615 120.300 -0.302 0.000 2.433 93 Y HA 0.723 5.274 4.550 0.000 0.000 0.337 93 Y C -2.365 173.369 175.900 -0.277 0.000 1.026 93 Y CA -1.038 56.918 58.100 -0.239 0.000 1.037 93 Y CB 1.533 39.859 38.460 -0.223 0.000 1.245 93 Y HN 0.740 nan 8.280 nan 0.000 0.443 94 L N 5.607 126.371 121.223 -0.766 0.000 2.431 94 L HA 0.623 4.963 4.340 0.000 0.000 0.266 94 L C -1.605 174.885 176.870 -0.633 0.000 0.978 94 L CA -0.405 54.129 54.840 -0.511 0.000 0.822 94 L CB 2.169 44.117 42.059 -0.184 0.000 1.310 94 L HN 0.779 nan 8.230 nan 0.000 0.409 95 E N 4.426 124.440 120.200 -0.311 0.000 2.256 95 E HA 0.520 4.870 4.350 0.000 0.000 0.268 95 E C -1.795 174.806 176.600 0.000 0.000 0.877 95 E CA -0.663 55.636 56.400 -0.168 0.000 0.757 95 E CB 1.566 31.252 29.700 -0.023 0.000 1.183 95 E HN 0.718 nan 8.360 nan 0.000 0.418 96 L N 5.451 126.663 121.223 -0.018 0.000 2.277 96 L HA 0.301 4.641 4.340 0.000 0.000 0.284 96 L C -0.066 176.835 176.870 0.051 0.000 1.028 96 L CA -0.596 54.296 54.840 0.086 0.000 0.835 96 L CB 0.481 42.596 42.059 0.094 0.000 1.215 96 L HN 0.735 nan 8.230 nan 0.000 0.425 97 Y N 1.371 121.722 120.300 0.086 0.000 2.439 97 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 97 Y C 0.690 176.637 175.900 0.077 0.000 1.130 97 Y CA 0.518 58.670 58.100 0.087 0.000 1.254 97 Y CB 0.117 38.629 38.460 0.088 0.000 1.000 97 Y HN 0.402 nan 8.280 nan 0.000 0.554 98 K N -0.780 119.752 120.400 0.221 0.000 2.542 98 K HA 0.294 4.614 4.320 0.000 0.000 0.259 98 K C -3.009 173.669 176.600 0.130 0.000 0.932 98 K CA -2.089 54.291 56.287 0.154 0.000 0.820 98 K CB 2.197 34.786 32.500 0.149 0.000 1.345 98 K HN -0.324 nan 8.250 nan 0.000 0.432 99 P HA -0.032 nan 4.420 nan 0.000 0.262 99 P C -0.639 176.728 177.300 0.111 0.000 1.182 99 P CA 0.149 63.305 63.100 0.094 0.000 0.761 99 P CB 0.371 32.119 31.700 0.080 0.000 0.795 100 L N 6.112 127.402 121.223 0.113 0.000 2.455 100 L HA 0.172 4.512 4.340 0.000 0.000 0.272 100 L C -1.330 175.656 176.870 0.193 0.000 1.174 100 L CA -1.676 53.269 54.840 0.175 0.000 0.869 100 L CB -0.269 41.895 42.059 0.176 0.000 1.130 100 L HN 0.298 nan 8.230 nan 0.000 0.474 101 P HA 0.014 nan 4.420 nan 0.000 0.270 101 P C 0.043 177.515 177.300 0.288 0.000 1.223 101 P CA -0.486 62.740 63.100 0.209 0.000 0.785 101 P CB 0.451 32.242 31.700 0.152 0.000 0.923 102 R N 0.870 121.515 120.500 0.241 0.000 2.357 102 R HA 0.301 4.641 4.340 0.000 0.000 0.202 102 R C 0.350 176.851 176.300 0.335 0.000 1.047 102 R CA 0.384 56.701 56.100 0.362 0.000 1.034 102 R CB -0.212 30.329 30.300 0.402 0.000 0.875 102 R HN 0.514 nan 8.270 nan 0.000 0.473 103 A N -0.970 121.948 122.820 0.163 0.000 2.489 103 A HA 0.610 4.930 4.320 0.000 0.000 0.293 103 A C -0.625 176.685 177.584 -0.457 0.000 1.004 103 A CA -0.418 51.508 52.037 -0.185 0.000 0.626 103 A CB 0.747 19.706 19.000 -0.068 0.000 1.345 103 A HN 0.512 nan 8.150 nan 0.000 0.447 104 G N -0.455 107.945 108.800 -0.668 0.000 2.368 104 G HA2 0.499 4.459 3.960 0.000 0.000 0.302 104 G HA3 0.499 4.459 3.960 0.000 0.000 0.302 104 G C -1.673 173.020 174.900 -0.346 0.000 1.329 104 G CA -0.514 44.345 45.100 -0.402 0.000 0.935 104 G HN 0.795 nan 8.290 nan 0.000 0.590 105 K N -0.605 119.719 120.400 -0.127 0.000 2.259 105 K HA 0.836 5.156 4.320 0.000 0.000 0.252 105 K C -0.651 175.982 176.600 0.055 0.000 0.936 105 K CA -0.625 55.646 56.287 -0.027 0.000 0.810 105 K CB 2.180 34.667 32.500 -0.022 0.000 1.143 105 K HN 0.434 nan 8.250 nan 0.000 0.427 106 L N 1.541 122.836 121.223 0.121 0.000 2.434 106 L HA 0.488 4.828 4.340 0.000 0.000 0.260 106 L C -0.934 175.995 176.870 0.099 0.000 0.983 106 L CA -0.940 53.983 54.840 0.138 0.000 0.820 106 L CB 2.254 44.435 42.059 0.204 0.000 1.361 106 L HN 0.475 nan 8.230 nan 0.000 0.410 107 K N 1.438 121.892 120.400 0.089 0.000 2.235 107 K HA 0.647 4.967 4.320 0.000 0.000 0.266 107 K C -1.492 175.116 176.600 0.013 0.000 0.980 107 K CA -0.355 55.950 56.287 0.030 0.000 0.849 107 K CB 1.344 33.873 32.500 0.049 0.000 1.098 107 K HN 0.658 nan 8.250 nan 0.000 0.445 108 C N 3.228 122.360 119.300 -0.279 0.000 2.493 108 C HA 0.503 4.963 4.460 0.000 0.000 0.326 108 C C -0.859 173.948 174.990 -0.306 0.000 1.200 108 C CA -0.783 57.999 59.018 -0.393 0.000 1.739 108 C CB 0.949 28.120 27.740 -0.948 0.000 2.300 108 C HN 0.831 nan 8.230 nan 0.000 0.500 109 E N 0.936 121.152 120.200 0.028 0.000 2.241 109 E HA 0.622 4.972 4.350 0.000 0.000 0.263 109 E C -0.786 175.970 176.600 0.261 0.000 0.882 109 E CA -0.165 56.328 56.400 0.154 0.000 0.769 109 E CB 1.994 31.833 29.700 0.231 0.000 1.185 109 E HN 0.828 nan 8.360 nan 0.000 0.415 110 A N 2.276 125.248 122.820 0.255 0.000 2.322 110 A HA 0.874 5.194 4.320 0.000 0.000 0.327 110 A C -0.969 176.744 177.584 0.215 0.000 1.134 110 A CA -0.733 51.459 52.037 0.258 0.000 0.831 110 A CB 1.827 20.977 19.000 0.250 0.000 1.288 110 A HN 0.423 nan 8.150 nan 0.000 0.472 111 V N 0.532 120.569 119.914 0.206 0.000 3.000 111 V HA 0.486 4.606 4.120 0.000 0.000 0.300 111 V C -1.232 174.951 176.094 0.149 0.000 1.251 111 V CA -0.484 61.916 62.300 0.166 0.000 0.972 111 V CB 2.136 34.068 31.823 0.181 0.000 1.065 111 V HN 0.842 nan 8.190 nan 0.000 0.431 112 V N 7.158 127.141 119.914 0.115 0.000 2.071 112 V HA 0.306 4.426 4.120 0.000 0.000 0.254 112 V C 1.825 177.984 176.094 0.109 0.000 1.456 112 V CA 0.695 63.060 62.300 0.108 0.000 1.383 112 V CB -0.296 31.578 31.823 0.086 0.000 1.433 112 V HN 1.270 nan 8.190 nan 0.000 0.499 113 A N 2.080 124.977 122.820 0.129 0.000 2.001 113 A HA -0.214 4.106 4.320 0.000 0.000 0.224 113 A C 1.112 178.754 177.584 0.096 0.000 1.203 113 A CA 2.411 54.520 52.037 0.120 0.000 0.667 113 A CB -0.137 18.945 19.000 0.137 0.000 0.823 113 A HN 0.706 nan 8.150 nan 0.000 0.473 114 D N -4.641 115.817 120.400 0.097 0.000 2.764 114 D HA 0.456 5.096 4.640 0.000 0.000 0.293 114 D C -1.939 174.416 176.300 0.092 0.000 1.287 114 D CA -0.094 53.958 54.000 0.086 0.000 0.768 114 D CB 1.306 42.152 40.800 0.077 0.000 1.288 114 D HN 0.111 nan 8.370 nan 0.000 0.426 115 V N 1.437 121.403 119.914 0.086 0.000 2.808 115 V HA 0.590 4.710 4.120 0.000 0.000 0.308 115 V C -0.514 175.624 176.094 0.075 0.000 1.099 115 V CA -0.598 61.757 62.300 0.091 0.000 0.920 115 V CB 1.979 33.870 31.823 0.113 0.000 1.014 115 V HN 0.405 nan 8.190 nan 0.000 0.425 116 L N 2.842 124.107 121.223 0.069 0.000 2.388 116 L HA 0.662 5.002 4.340 0.000 0.000 0.264 116 L C -1.198 175.699 176.870 0.044 0.000 0.998 116 L CA -0.620 54.256 54.840 0.059 0.000 0.817 116 L CB 2.535 44.637 42.059 0.071 0.000 1.338 116 L HN 0.526 nan 8.230 nan 0.000 0.414 117 D N 2.360 122.780 120.400 0.033 0.000 2.349 117 D HA 0.202 4.842 4.640 0.000 0.000 0.232 117 D C -0.671 175.661 176.300 0.053 0.000 1.071 117 D CA -0.359 53.650 54.000 0.015 0.000 0.832 117 D CB 1.357 42.151 40.800 -0.011 0.000 1.086 117 D HN 0.233 nan 8.370 nan 0.000 0.504 118 K N 2.845 123.307 120.400 0.103 0.000 2.805 118 K HA 0.327 4.647 4.320 0.000 0.000 0.227 118 K C 1.099 177.774 176.600 0.124 0.000 1.207 118 K CA -0.431 55.941 56.287 0.141 0.000 1.153 118 K CB 0.501 33.154 32.500 0.255 0.000 1.688 118 K HN 0.758 nan 8.250 nan 0.000 0.467 119 G N 1.476 110.312 108.800 0.061 0.000 3.284 119 G HA2 -0.486 3.474 3.960 0.000 0.000 0.351 119 G HA3 -0.486 3.474 3.960 0.000 0.000 0.351 119 G C 1.295 176.221 174.900 0.044 0.000 1.232 119 G CA 1.334 46.459 45.100 0.042 0.000 1.001 119 G HN 0.434 nan 8.290 nan 0.000 0.639 120 S N 0.855 116.608 115.700 0.089 0.000 2.482 120 S HA 0.186 4.656 4.470 0.000 0.000 0.226 120 S C 1.646 176.270 174.600 0.040 0.000 1.048 120 S CA 2.417 60.675 58.200 0.096 0.000 1.158 120 S CB -1.117 62.191 63.200 0.179 0.000 1.130 120 S HN 1.879 nan 8.310 nan 0.000 0.413 121 G N -0.324 108.546 108.800 0.117 0.000 2.568 121 G HA2 0.558 4.518 3.960 0.000 0.000 0.293 121 G HA3 0.558 4.518 3.960 0.000 0.000 0.293 121 G C -1.181 173.483 174.900 -0.392 0.000 1.347 121 G CA -0.052 44.785 45.100 -0.439 0.000 1.039 121 G HN 0.726 nan 8.290 nan 0.000 0.523 122 V N -0.713 118.830 119.914 -0.618 0.000 2.735 122 V HA 0.634 4.754 4.120 0.000 0.000 0.310 122 V C -0.459 175.520 176.094 -0.192 0.000 1.061 122 V CA -0.664 61.466 62.300 -0.283 0.000 0.913 122 V CB 1.882 33.542 31.823 -0.271 0.000 1.005 122 V HN 0.517 nan 8.190 nan 0.000 0.428 123 V N 7.204 127.146 119.914 0.047 0.000 2.686 123 V HA 0.509 4.630 4.120 0.000 0.000 0.295 123 V C 0.019 176.171 176.094 0.097 0.000 1.057 123 V CA -0.248 62.138 62.300 0.143 0.000 1.012 123 V CB 1.617 33.552 31.823 0.187 0.000 1.006 123 V HN 0.737 nan 8.190 nan 0.000 0.477 124 I N 5.093 125.735 120.570 0.120 0.000 2.583 124 I HA 0.293 4.463 4.170 0.000 0.000 0.276 124 I C -0.823 175.376 176.117 0.136 0.000 1.089 124 I CA -0.404 60.967 61.300 0.118 0.000 1.103 124 I CB 1.393 39.459 38.000 0.110 0.000 1.209 124 I HN 0.349 nan 8.210 nan 0.000 0.484 125 I N 6.090 126.739 120.570 0.131 0.000 2.406 125 I HA 0.187 4.357 4.170 0.000 0.000 0.293 125 I C 0.122 176.330 176.117 0.152 0.000 1.101 125 I CA 0.313 61.697 61.300 0.140 0.000 1.334 125 I CB 0.540 38.610 38.000 0.116 0.000 1.421 125 I HN 0.614 nan 8.210 nan 0.000 0.513 126 M N 6.531 126.244 119.600 0.188 0.000 2.227 126 M HA 0.407 4.887 4.480 0.000 0.000 0.335 126 M C -1.050 175.401 176.300 0.252 0.000 1.053 126 M CA -0.356 55.061 55.300 0.195 0.000 0.973 126 M CB 1.363 34.054 32.600 0.152 0.000 1.623 126 M HN 0.363 nan 8.290 nan 0.000 0.434 127 D N 3.482 124.018 120.400 0.227 0.000 2.163 127 D HA 0.515 5.155 4.640 0.000 0.000 0.248 127 D C -1.315 175.075 176.300 0.150 0.000 1.035 127 D CA -0.053 54.072 54.000 0.208 0.000 0.872 127 D CB 2.573 43.512 40.800 0.232 0.000 1.183 127 D HN 0.485 nan 8.370 nan 0.000 0.445 128 V N 3.159 123.089 119.914 0.026 0.000 2.612 128 V HA 0.391 4.511 4.120 0.000 0.000 0.301 128 V C -1.919 174.083 176.094 -0.152 0.000 1.059 128 V CA -0.540 61.804 62.300 0.073 0.000 0.886 128 V CB 0.843 32.810 31.823 0.241 0.000 1.007 128 V HN 0.366 nan 8.190 nan 0.000 0.426 129 Y N 3.545 123.889 120.300 0.072 0.000 2.342 129 Y HA 0.744 5.294 4.550 0.000 0.000 0.334 129 Y C 0.775 176.513 175.900 -0.271 0.000 1.067 129 Y CA -0.498 57.513 58.100 -0.148 0.000 1.128 129 Y CB 2.235 40.524 38.460 -0.285 0.000 1.200 129 Y HN 0.659 nan 8.280 nan 0.000 0.464 130 S N 3.043 118.589 115.700 -0.257 0.000 2.478 130 S HA 0.596 5.066 4.470 0.000 0.000 0.312 130 S C -1.362 173.060 174.600 -0.296 0.000 1.094 130 S CA -0.838 57.260 58.200 -0.171 0.000 1.081 130 S CB 0.329 63.501 63.200 -0.045 0.000 1.007 130 S HN 0.441 nan 8.310 nan 0.000 0.475 131 Y N 0.525 120.842 120.300 0.028 0.000 2.621 131 Y HA 0.813 5.363 4.550 0.000 0.000 0.334 131 Y C 0.809 176.728 175.900 0.031 0.000 1.074 131 Y CA -0.850 57.263 58.100 0.022 0.000 1.149 131 Y CB 1.561 40.018 38.460 -0.006 0.000 1.302 131 Y HN 0.600 nan 8.280 nan 0.000 0.501 136 L N 6.104 127.407 121.223 0.133 0.000 2.462 136 L HA 0.253 4.593 4.340 0.000 0.000 0.272 136 L C -0.056 176.762 176.870 -0.087 0.000 1.166 136 L CA 0.871 55.633 54.840 -0.130 0.000 0.880 136 L CB 0.376 42.243 42.059 -0.319 0.000 1.142 136 L HN 0.805 nan 8.230 nan 0.000 0.473 137 I N 3.322 123.845 120.570 -0.079 0.000 3.136 137 I HA 0.076 4.246 4.170 0.000 0.000 0.262 137 I C 0.370 176.599 176.117 0.187 0.000 1.132 137 I CA 0.566 61.915 61.300 0.082 0.000 1.450 137 I CB 0.414 38.472 38.000 0.097 0.000 1.315 137 I HN 0.744 nan 8.210 nan 0.000 0.460 138 C N -1.332 118.035 119.300 0.111 0.000 2.994 138 C HA 0.578 5.038 4.460 0.000 0.000 0.304 138 C C -0.462 174.646 174.990 0.198 0.000 1.273 138 C CA -0.693 58.463 59.018 0.230 0.000 1.537 138 C CB 1.339 29.145 27.740 0.110 0.000 2.001 138 C HN 0.425 nan 8.230 nan 0.000 0.471 139 H N 1.823 121.000 119.070 0.179 0.000 2.609 139 H HA 0.515 5.071 4.556 0.000 0.000 0.344 139 H C -1.297 174.038 175.328 0.012 0.000 1.040 139 H CA -0.315 55.746 56.048 0.022 0.000 1.216 139 H CB 1.159 31.067 29.762 0.245 0.000 1.529 139 H HN 0.796 nan 8.280 nan 0.000 0.519 140 N N 3.766 122.381 118.700 -0.142 0.000 2.321 140 N HA 0.097 4.837 4.740 0.000 0.000 0.299 140 N C -1.172 174.210 175.510 -0.214 0.000 1.048 140 N CA -0.504 52.399 53.050 -0.246 0.000 0.836 140 N CB 2.644 41.074 38.487 -0.096 0.000 1.269 140 N HN 0.648 nan 8.380 nan 0.000 0.486 141 Q N 2.670 122.330 119.800 -0.233 0.000 2.464 141 Q HA 0.296 4.636 4.340 0.000 0.000 0.256 141 Q C -1.384 174.600 176.000 -0.026 0.000 1.020 141 Q CA -0.562 55.223 55.803 -0.029 0.000 0.716 141 Q CB 0.432 29.137 28.738 -0.055 0.000 1.230 141 Q HN 0.394 nan 8.270 nan 0.000 0.494 142 F N 1.108 121.090 119.950 0.054 0.000 2.445 142 F HA 0.199 4.726 4.527 -0.000 0.000 0.359 142 F C 0.843 176.699 175.800 0.093 0.000 1.101 142 F CA -0.227 57.812 58.000 0.065 0.000 1.177 142 F CB 1.561 40.530 39.000 -0.051 0.000 1.110 142 F HN 0.246 nan 8.300 nan 0.000 0.522 143 S N 5.916 121.799 115.700 0.305 0.000 2.423 143 S HA 0.597 5.067 4.470 0.000 0.000 0.317 143 S C -0.734 174.047 174.600 0.301 0.000 1.065 143 S CA -0.677 57.672 58.200 0.249 0.000 1.111 143 S CB -0.307 63.005 63.200 0.187 0.000 0.968 143 S HN 0.539 nan 8.310 nan 0.000 0.474 144 L N 5.227 126.593 121.223 0.238 0.000 2.295 144 L HA 0.586 4.926 4.340 0.000 0.000 0.285 144 L C -0.483 176.526 176.870 0.232 0.000 1.035 144 L CA -0.845 54.126 54.840 0.218 0.000 0.806 144 L CB 1.114 43.250 42.059 0.128 0.000 1.214 144 L HN 0.584 nan 8.230 nan 0.000 0.426 145 F N 4.066 124.074 119.950 0.097 0.000 2.420 145 F HA 0.586 5.113 4.527 0.000 0.000 0.342 145 F C -0.567 175.256 175.800 0.039 0.000 1.113 145 F CA -0.533 57.505 58.000 0.064 0.000 1.059 145 F CB 1.375 40.414 39.000 0.066 0.000 1.128 145 F HN 0.255 nan 8.300 nan 0.000 0.475 156 R N 0.556 121.072 120.500 0.027 0.000 2.164 156 R HA 0.127 4.467 4.340 0.000 0.000 0.198 156 R C 0.625 176.944 176.300 0.032 0.000 1.028 156 R CA 1.383 57.500 56.100 0.029 0.000 1.083 156 R CB 0.638 30.952 30.300 0.022 0.000 1.026 156 R HN 0.829 nan 8.270 nan 0.000 0.514 157 T N -1.788 112.783 114.554 0.028 0.000 2.932 157 T HA 0.533 4.883 4.350 0.000 0.000 0.289 157 T C -0.231 174.488 174.700 0.031 0.000 1.039 157 T CA -0.580 61.537 62.100 0.028 0.000 1.024 157 T CB 2.530 71.410 68.868 0.019 0.000 1.090 157 T HN -0.051 nan 8.240 nan 0.000 0.496 158 S N 0.027 115.747 115.700 0.033 0.000 2.537 158 S HA 0.403 4.873 4.470 0.000 0.000 0.301 158 S C 0.014 174.631 174.600 0.029 0.000 1.092 158 S CA -0.655 57.567 58.200 0.036 0.000 1.048 158 S CB 1.052 64.281 63.200 0.047 0.000 1.053 158 S HN 0.748 nan 8.310 nan 0.000 0.501 159 D N 1.629 122.047 120.400 0.029 0.000 2.355 159 D HA 0.113 4.753 4.640 0.000 0.000 0.218 159 D C 0.827 177.144 176.300 0.028 0.000 1.004 159 D CA 0.536 54.551 54.000 0.025 0.000 0.880 159 D CB 0.296 41.111 40.800 0.025 0.000 0.911 159 D HN 0.356 nan 8.370 nan 0.000 0.528 160 K N 0.188 120.611 120.400 0.038 0.000 2.372 160 K HA 0.198 4.518 4.320 0.000 0.000 0.200 160 K C -0.077 176.545 176.600 0.037 0.000 1.022 160 K CA -0.122 56.193 56.287 0.048 0.000 1.125 160 K CB 0.835 33.376 32.500 0.068 0.000 0.855 160 K HN 0.017 nan 8.250 nan 0.000 0.524 161 V N 2.980 122.906 119.914 0.019 0.000 2.432 161 V HA 0.131 4.251 4.120 0.000 0.000 0.275 161 V C 0.438 176.502 176.094 -0.050 0.000 1.043 161 V CA -0.777 61.522 62.300 -0.001 0.000 0.925 161 V CB 1.276 33.109 31.823 0.016 0.000 0.985 161 V HN 0.004 nan 8.190 nan 0.000 0.466 162 K N 4.602 124.924 120.400 -0.129 0.000 2.228 162 K HA 0.217 4.537 4.320 0.000 0.000 0.284 162 K C -0.278 176.276 176.600 -0.077 0.000 1.088 162 K CA -0.051 56.099 56.287 -0.228 0.000 0.941 162 K CB 0.701 32.791 32.500 -0.682 0.000 1.158 162 K HN 0.494 nan 8.250 nan 0.000 0.438 163 V N 2.457 122.361 119.914 -0.018 0.000 2.788 163 V HA -0.018 4.102 4.120 0.000 0.000 0.307 163 V C 1.145 177.284 176.094 0.076 0.000 1.069 163 V CA -0.364 61.948 62.300 0.020 0.000 1.173 163 V CB 0.459 32.291 31.823 0.014 0.000 0.925 163 V HN 0.736 nan 8.190 nan 0.000 0.492 164 A N 4.669 127.513 122.820 0.039 0.000 2.296 164 A HA 0.699 5.019 4.320 0.000 0.000 0.264 164 A C -0.322 177.303 177.584 0.069 0.000 1.097 164 A CA -0.394 51.669 52.037 0.043 0.000 0.811 164 A CB 0.683 19.661 19.000 -0.037 0.000 1.072 164 A HN 0.786 nan 8.150 nan 0.000 0.495 165 V N -0.025 119.943 119.914 0.090 0.000 2.709 165 V HA 0.603 4.723 4.120 0.000 0.000 0.308 165 V C 0.510 176.608 176.094 0.007 0.000 1.062 165 V CA -0.450 61.883 62.300 0.055 0.000 0.901 165 V CB 1.387 33.252 31.823 0.069 0.000 1.003 165 V HN 1.299 nan 8.190 nan 0.000 0.425 166 A N 4.860 127.650 122.820 -0.051 0.000 2.445 166 A HA 0.639 4.959 4.320 0.000 0.000 0.242 166 A C 0.132 177.588 177.584 -0.213 0.000 1.075 166 A CA -0.213 51.748 52.037 -0.126 0.000 0.777 166 A CB 0.074 18.993 19.000 -0.135 0.000 1.013 166 A HN 1.047 nan 8.150 nan 0.000 0.493 167 I N -0.093 120.268 120.570 -0.348 0.000 2.720 167 I HA 0.483 4.653 4.170 0.000 0.000 0.287 167 I C -2.405 173.253 176.117 -0.765 0.000 1.090 167 I CA -2.023 58.871 61.300 -0.678 0.000 1.384 167 I CB 0.299 37.716 38.000 -0.971 0.000 1.420 167 I HN 0.300 nan 8.210 nan 0.000 0.575 168 P HA 0.004 nan 4.420 nan 0.000 0.266 168 P C -0.670 176.339 177.300 -0.484 0.000 1.195 168 P CA 0.031 62.722 63.100 -0.681 0.000 0.768 168 P CB 0.271 31.591 31.700 -0.633 0.000 0.838 169 N N 3.784 122.335 118.700 -0.249 0.000 3.124 169 N HA 0.082 4.822 4.740 0.000 0.000 0.284 169 N C -0.470 175.025 175.510 -0.025 0.000 1.209 169 N CA -0.193 52.781 53.050 -0.127 0.000 1.149 169 N CB -0.693 37.735 38.487 -0.099 0.000 1.434 169 N HN 0.402 nan 8.380 nan 0.000 0.529 170 R N -0.098 120.445 120.500 0.072 0.000 2.709 170 R HA 0.447 4.787 4.340 0.000 0.000 0.270 170 R C -3.184 173.322 176.300 0.342 0.000 1.038 170 R CA -1.195 55.002 56.100 0.162 0.000 0.872 170 R CB 0.481 30.865 30.300 0.139 0.000 1.259 170 R HN -0.030 nan 8.270 nan 0.000 0.473 171 P HA 0.125 nan 4.420 nan 0.000 0.267 171 P C -2.403 174.945 177.300 0.079 0.000 1.200 171 P CA -0.886 62.313 63.100 0.165 0.000 0.772 171 P CB -0.201 31.537 31.700 0.063 0.000 0.855 172 P HA -0.005 nan 4.420 nan 0.000 0.266 172 P C 0.628 177.633 177.300 -0.492 0.000 1.193 172 P CA 0.419 62.911 63.100 -1.012 0.000 0.770 172 P CB 0.292 31.412 31.700 -0.968 0.000 0.836 173 D N 0.672 120.807 120.400 -0.443 0.000 2.234 173 D HA 0.100 4.740 4.640 0.000 0.000 0.205 173 D C 0.575 176.839 176.300 -0.060 0.000 0.962 173 D CA 1.169 55.102 54.000 -0.112 0.000 0.855 173 D CB 0.277 41.105 40.800 0.047 0.000 0.951 173 D HN 0.430 nan 8.370 nan 0.000 0.500 174 A N -0.233 122.520 122.820 -0.112 0.000 2.599 174 A HA 0.511 4.831 4.320 0.000 0.000 0.294 174 A C -1.700 175.820 177.584 -0.106 0.000 1.055 174 A CA -0.612 51.387 52.037 -0.064 0.000 0.683 174 A CB 1.900 20.907 19.000 0.012 0.000 1.278 174 A HN -0.012 nan 8.150 nan 0.000 0.412 175 V N 2.597 122.460 119.914 -0.085 0.000 2.655 175 V HA 0.711 4.831 4.120 0.000 0.000 0.301 175 V C -1.705 174.364 176.094 -0.041 0.000 1.082 175 V CA -0.479 61.778 62.300 -0.071 0.000 0.899 175 V CB 1.143 32.911 31.823 -0.091 0.000 1.014 175 V HN 0.885 nan 8.190 nan 0.000 0.429 176 L N 5.888 127.097 121.223 -0.023 0.000 2.334 176 L HA 0.790 5.130 4.340 0.000 0.000 0.276 176 L C 0.489 177.357 176.870 -0.003 0.000 1.014 176 L CA -0.530 54.300 54.840 -0.018 0.000 0.815 176 L CB 2.253 44.300 42.059 -0.020 0.000 1.268 176 L HN 0.819 nan 8.230 nan 0.000 0.428 177 T N -1.986 112.567 114.554 -0.001 0.000 2.929 177 T HA 0.625 4.975 4.350 0.000 0.000 0.284 177 T C -0.799 173.912 174.700 0.018 0.000 1.014 177 T CA -0.764 61.337 62.100 0.002 0.000 1.051 177 T CB 1.998 70.863 68.868 -0.004 0.000 1.028 177 T HN 0.500 nan 8.240 nan 0.000 0.485 178 D N 0.714 121.120 120.400 0.010 0.000 2.896 178 D HA 0.435 5.075 4.640 0.000 0.000 0.241 178 D C -0.970 175.311 176.300 -0.032 0.000 1.188 178 D CA -0.415 53.611 54.000 0.042 0.000 0.879 178 D CB 1.876 42.771 40.800 0.158 0.000 1.553 178 D HN 0.557 nan 8.370 nan 0.000 0.515 179 T N 1.916 116.476 114.554 0.010 0.000 2.733 179 T HA 0.349 4.699 4.350 0.000 0.000 0.294 179 T C 0.144 174.828 174.700 -0.028 0.000 0.956 179 T CA -0.379 61.709 62.100 -0.020 0.000 0.987 179 T CB 0.868 69.740 68.868 0.007 0.000 0.920 179 T HN 0.175 nan 8.240 nan 0.000 0.470 180 T N 3.055 117.541 114.554 -0.114 0.000 2.913 180 T HA 0.278 4.628 4.350 0.000 0.000 0.297 180 T C 0.699 175.388 174.700 -0.018 0.000 1.029 180 T CA -0.283 61.745 62.100 -0.120 0.000 1.104 180 T CB 1.005 69.743 68.868 -0.217 0.000 0.964 180 T HN 0.579 nan 8.240 nan 0.000 0.532 181 S N 1.413 117.130 115.700 0.028 0.000 2.601 181 S HA 0.196 4.666 4.470 0.000 0.000 0.271 181 S C 1.278 175.897 174.600 0.031 0.000 1.305 181 S CA -0.832 57.390 58.200 0.037 0.000 1.022 181 S CB 0.368 63.602 63.200 0.056 0.000 0.940 181 S HN 0.542 nan 8.310 nan 0.000 0.525 182 L N 3.640 124.883 121.223 0.033 0.000 2.353 182 L HA 0.093 4.433 4.340 0.000 0.000 0.220 182 L C 1.506 178.404 176.870 0.047 0.000 1.133 182 L CA 1.582 56.444 54.840 0.037 0.000 0.798 182 L CB -0.594 41.485 42.059 0.034 0.000 0.922 182 L HN 0.676 nan 8.230 nan 0.000 0.445 183 N N -1.706 117.023 118.700 0.048 0.000 2.204 183 N HA -0.023 4.717 4.740 0.000 0.000 0.219 183 N C 1.227 176.774 175.510 0.063 0.000 1.151 183 N CA -0.052 53.031 53.050 0.056 0.000 0.867 183 N CB 0.768 39.285 38.487 0.051 0.000 1.043 183 N HN 0.259 nan 8.380 nan 0.000 0.516 184 Q N 1.922 121.759 119.800 0.062 0.000 2.062 184 Q HA -0.101 4.239 4.340 0.000 0.000 0.209 184 Q C 1.990 178.042 176.000 0.087 0.000 0.996 184 Q CA 2.293 58.141 55.803 0.075 0.000 0.859 184 Q CB -0.322 28.449 28.738 0.055 0.000 0.920 184 Q HN 0.399 nan 8.270 nan 0.000 0.415 185 A N -0.108 122.772 122.820 0.100 0.000 1.902 185 A HA -0.059 4.261 4.320 0.000 0.000 0.217 185 A C 2.264 179.946 177.584 0.162 0.000 1.181 185 A CA 1.893 54.042 52.037 0.186 0.000 0.623 185 A CB -1.166 17.951 19.000 0.195 0.000 0.818 185 A HN 0.502 nan 8.150 nan 0.000 0.443 186 A N -0.837 122.049 122.820 0.110 0.000 1.978 186 A HA -0.046 4.274 4.320 0.000 0.000 0.220 186 A C 2.112 179.717 177.584 0.035 0.000 1.170 186 A CA 1.858 53.945 52.037 0.083 0.000 0.636 186 A CB -0.439 18.607 19.000 0.077 0.000 0.810 186 A HN 0.680 nan 8.150 nan 0.000 0.448 187 L N -2.596 118.646 121.223 0.031 0.000 2.145 187 L HA 0.103 4.443 4.340 0.000 0.000 0.201 187 L C 2.212 179.042 176.870 -0.067 0.000 1.075 187 L CA 1.740 56.577 54.840 -0.004 0.000 0.773 187 L CB -0.833 41.238 42.059 0.020 0.000 0.936 187 L HN 0.435 nan 8.230 nan 0.000 0.451 188 Y N 1.608 121.793 120.300 -0.191 0.000 2.207 188 Y HA -0.270 4.280 4.550 -0.000 0.000 0.287 188 Y C 2.668 178.289 175.900 -0.466 0.000 1.156 188 Y CA 2.249 60.153 58.100 -0.327 0.000 1.182 188 Y CB -0.259 37.949 38.460 -0.421 0.000 0.979 188 Y HN 0.344 nan 8.280 nan 0.000 0.521 189 R N 0.122 120.339 120.500 -0.471 0.000 2.152 189 R HA -0.150 4.190 4.340 0.000 0.000 0.232 189 R C 1.766 177.525 176.300 -0.902 0.000 1.117 189 R CA 1.809 57.562 56.100 -0.579 0.000 0.981 189 R CB -1.228 28.960 30.300 -0.187 0.000 0.870 189 R HN 0.406 nan 8.270 nan 0.000 0.451 190 L N 1.296 122.138 121.223 -0.635 0.000 2.549 190 L HA -0.042 4.298 4.340 0.000 0.000 0.230 190 L C 1.277 177.909 176.870 -0.396 0.000 1.162 190 L CA 0.680 55.200 54.840 -0.534 0.000 0.834 190 L CB -0.188 41.767 42.059 -0.173 0.000 0.947 190 L HN 0.222 nan 8.230 nan 0.000 0.452 191 S N -0.776 114.628 115.700 -0.493 0.000 2.634 191 S HA 0.295 4.765 4.470 0.000 0.000 0.221 191 S C 1.300 175.736 174.600 -0.273 0.000 0.952 191 S CA 0.607 58.627 58.200 -0.299 0.000 0.930 191 S CB 0.622 63.613 63.200 -0.348 0.000 0.780 191 S HN 0.698 nan 8.310 nan 0.000 0.498 192 G N 1.581 110.131 108.800 -0.416 0.000 3.180 192 G HA2 -0.172 3.788 3.960 0.000 0.000 0.197 192 G HA3 -0.172 3.788 3.960 0.000 0.000 0.197 192 G C -0.232 174.517 174.900 -0.251 0.000 1.149 192 G CA -0.325 44.661 45.100 -0.189 0.000 0.847 192 G HN 0.436 nan 8.290 nan 0.000 0.469 193 D N 0.886 121.127 120.400 -0.264 0.000 2.383 193 D HA 0.326 4.966 4.640 0.000 0.000 0.245 193 D C 0.337 176.626 176.300 -0.019 0.000 1.263 193 D CA -0.520 53.486 54.000 0.010 0.000 0.936 193 D CB -0.047 40.885 40.800 0.220 0.000 1.053 193 D HN 0.409 nan 8.370 nan 0.000 0.507 194 W N 2.380 123.769 121.300 0.149 0.000 3.388 194 W HA 0.137 4.797 4.660 -0.000 0.000 0.324 194 W C 1.088 177.655 176.519 0.080 0.000 1.250 194 W CA -0.875 56.543 57.345 0.122 0.000 1.809 194 W CB -0.495 29.001 29.460 0.061 0.000 1.083 194 W HN 0.275 nan 8.180 nan 0.000 0.685 195 N N 2.331 121.174 118.700 0.239 0.000 2.294 195 N HA -0.099 4.641 4.740 0.000 0.000 0.263 195 N C -1.509 173.875 175.510 -0.211 0.000 1.281 195 N CA -0.182 52.870 53.050 0.004 0.000 0.846 195 N CB 1.193 39.634 38.487 -0.077 0.000 1.061 195 N HN -0.047 nan 8.380 nan 0.000 0.478 196 P HA -0.115 nan 4.420 nan 0.000 0.225 196 P C 1.463 178.358 177.300 -0.675 0.000 1.148 196 P CA 0.358 63.169 63.100 -0.483 0.000 0.779 196 P CB 0.200 31.559 31.700 -0.567 0.000 0.780 197 L N -0.651 119.977 121.223 -0.991 0.000 2.261 197 L HA -0.170 4.170 4.340 0.000 0.000 0.216 197 L C 1.462 177.956 176.870 -0.627 0.000 1.114 197 L CA 2.010 56.387 54.840 -0.772 0.000 0.777 197 L CB -1.064 40.535 42.059 -0.765 0.000 0.910 197 L HN 0.170 nan 8.230 nan 0.000 0.440 198 H N -1.934 116.940 119.070 -0.326 0.000 2.529 198 H HA 0.276 4.832 4.556 0.000 0.000 0.277 198 H C 1.479 176.739 175.328 -0.113 0.000 1.004 198 H CA 0.837 56.712 56.048 -0.289 0.000 1.167 198 H CB 1.033 30.464 29.762 -0.551 0.000 1.445 198 H HN 0.469 nan 8.280 nan 0.000 0.554 199 I N -0.835 119.727 120.570 -0.012 0.000 5.362 199 I HA 0.001 4.171 4.170 0.000 0.000 0.359 199 I C -0.469 175.673 176.117 0.042 0.000 1.172 199 I CA 0.072 61.400 61.300 0.047 0.000 1.577 199 I CB 1.017 39.070 38.000 0.089 0.000 1.845 199 I HN -0.154 nan 8.210 nan 0.000 0.632 200 D N 2.729 123.135 120.400 0.009 0.000 2.336 200 D HA 0.155 4.795 4.640 0.000 0.000 0.249 200 D C -1.786 174.579 176.300 0.107 0.000 1.213 200 D CA -1.726 52.312 54.000 0.063 0.000 0.870 200 D CB 1.804 42.649 40.800 0.074 0.000 1.076 200 D HN 0.094 nan 8.370 nan 0.000 0.483 201 P HA -0.156 nan 4.420 nan 0.000 0.212 201 P C 1.060 178.445 177.300 0.143 0.000 1.178 201 P CA 1.279 64.447 63.100 0.113 0.000 0.915 201 P CB 0.278 32.031 31.700 0.089 0.000 0.788 202 N N -1.572 117.207 118.700 0.131 0.000 2.011 202 N HA -0.235 4.505 4.740 0.000 0.000 0.199 202 N C 1.656 177.271 175.510 0.175 0.000 1.047 202 N CA 1.053 54.179 53.050 0.126 0.000 0.863 202 N CB -0.709 37.839 38.487 0.101 0.000 1.056 202 N HN -0.018 nan 8.380 nan 0.000 0.427 203 F N 1.958 121.934 119.950 0.043 0.000 2.063 203 F HA -0.288 4.239 4.527 0.000 0.000 0.298 203 F C 2.317 178.151 175.800 0.057 0.000 1.105 203 F CA 1.656 59.680 58.000 0.040 0.000 1.215 203 F CB -0.764 38.253 39.000 0.028 0.000 0.972 203 F HN 0.035 nan 8.300 nan 0.000 0.483 204 A N -0.626 122.499 122.820 0.509 0.000 1.908 204 A HA -0.182 4.138 4.320 0.000 0.000 0.218 204 A C 2.375 180.151 177.584 0.319 0.000 1.181 204 A CA 2.173 54.459 52.037 0.414 0.000 0.627 204 A CB -1.302 17.849 19.000 0.251 0.000 0.818 204 A HN 0.482 nan 8.150 nan 0.000 0.445 205 S N 0.182 116.008 115.700 0.210 0.000 2.348 205 S HA -0.095 4.375 4.470 0.000 0.000 0.221 205 S C 1.626 176.266 174.600 0.067 0.000 1.033 205 S CA 1.502 59.781 58.200 0.132 0.000 1.010 205 S CB -0.573 62.682 63.200 0.093 0.000 0.891 205 S HN 0.515 nan 8.310 nan 0.000 0.442 206 L N 0.870 122.109 121.223 0.027 0.000 2.642 206 L HA 0.004 4.344 4.340 0.000 0.000 0.236 206 L C 1.770 178.582 176.870 -0.097 0.000 1.169 206 L CA 0.549 55.355 54.840 -0.057 0.000 0.851 206 L CB -0.587 41.405 42.059 -0.112 0.000 0.968 206 L HN 0.304 nan 8.230 nan 0.000 0.453 207 A N -0.745 122.065 122.820 -0.016 0.000 2.508 207 A HA 0.520 4.840 4.320 0.000 0.000 0.257 207 A C 1.393 178.944 177.584 -0.056 0.000 1.226 207 A CA 0.440 52.473 52.037 -0.006 0.000 0.947 207 A CB 0.399 19.487 19.000 0.147 0.000 1.079 207 A HN 0.382 nan 8.150 nan 0.000 0.531 208 G N -1.204 107.540 108.800 -0.094 0.000 2.141 208 G HA2 -0.167 3.793 3.960 0.000 0.000 0.195 208 G HA3 -0.167 3.793 3.960 0.000 0.000 0.195 208 G C -0.390 174.232 174.900 -0.464 0.000 1.012 208 G CA -0.034 44.902 45.100 -0.273 0.000 0.696 208 G HN 0.350 nan 8.290 nan 0.000 0.508 209 F N 0.338 120.336 119.950 0.080 0.000 2.556 209 F HA 0.446 4.973 4.527 0.000 0.000 0.314 209 F C 1.062 176.936 175.800 0.124 0.000 1.106 209 F CA -1.169 56.909 58.000 0.130 0.000 0.911 209 F CB 1.430 40.519 39.000 0.149 0.000 1.190 209 F HN -0.046 nan 8.300 nan 0.000 0.448 210 D N 1.581 122.176 120.400 0.326 0.000 2.149 210 D HA -0.132 4.508 4.640 0.000 0.000 0.198 210 D C 0.315 176.711 176.300 0.160 0.000 0.990 210 D CA 1.582 55.674 54.000 0.153 0.000 0.839 210 D CB 0.293 41.108 40.800 0.024 0.000 0.948 210 D HN 0.576 nan 8.370 nan 0.000 0.460 211 K N -0.674 119.886 120.400 0.267 0.000 2.571 211 K HA 0.482 4.802 4.320 0.000 0.000 0.289 211 K C -3.235 173.519 176.600 0.256 0.000 1.028 211 K CA -1.713 54.704 56.287 0.217 0.000 0.895 211 K CB 0.912 33.495 32.500 0.138 0.000 1.534 211 K HN -0.353 nan 8.250 nan 0.000 0.421 212 P HA 0.062 nan 4.420 nan 0.000 0.267 212 P C -0.528 176.759 177.300 -0.022 0.000 1.200 212 P CA -0.156 62.966 63.100 0.036 0.000 0.772 212 P CB 0.280 32.004 31.700 0.039 0.000 0.855 213 I N -0.343 120.082 120.570 -0.242 0.000 2.707 213 I HA 0.531 4.701 4.170 0.000 0.000 0.309 213 I C -0.415 175.619 176.117 -0.138 0.000 1.001 213 I CA -1.459 59.607 61.300 -0.391 0.000 1.129 213 I CB 1.239 38.785 38.000 -0.757 0.000 1.308 213 I HN 0.047 nan 8.210 nan 0.000 0.466 214 L N 3.475 124.572 121.223 -0.210 0.000 2.397 214 L HA 0.318 4.658 4.340 0.000 0.000 0.271 214 L C -0.134 176.570 176.870 -0.277 0.000 1.148 214 L CA 0.311 55.059 54.840 -0.154 0.000 0.825 214 L CB 0.125 42.086 42.059 -0.163 0.000 1.117 214 L HN 0.509 nan 8.230 nan 0.000 0.456 215 H N 3.234 121.943 119.070 -0.602 0.000 3.034 215 H HA 0.130 4.686 4.556 0.000 0.000 0.324 215 H C 1.258 176.306 175.328 -0.467 0.000 1.015 215 H CA 0.786 56.413 56.048 -0.702 0.000 1.429 215 H CB 0.506 29.960 29.762 -0.514 0.000 1.429 215 H HN 0.811 nan 8.280 nan 0.000 0.585 216 G N 2.864 111.432 108.800 -0.386 0.000 2.440 216 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 216 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 216 G C 1.474 176.116 174.900 -0.431 0.000 1.154 216 G CA 0.469 45.172 45.100 -0.661 0.000 0.767 216 G HN 0.601 nan 8.290 nan 0.000 0.552 217 L N -0.088 120.961 121.223 -0.290 0.000 2.362 217 L HA -0.043 4.297 4.340 0.000 0.000 0.219 217 L C 2.856 179.710 176.870 -0.027 0.000 1.134 217 L CA 0.266 55.109 54.840 0.005 0.000 0.807 217 L CB -0.314 41.844 42.059 0.166 0.000 0.927 217 L HN 0.427 nan 8.230 nan 0.000 0.447 218 C N -0.367 118.652 119.300 -0.468 0.000 2.500 218 C HA -0.110 4.350 4.460 0.000 0.000 0.279 218 C C 2.928 177.879 174.990 -0.065 0.000 1.288 218 C CA 1.348 59.921 59.018 -0.741 0.000 1.710 218 C CB -0.512 26.606 27.740 -1.037 0.000 2.052 218 C HN 0.507 nan 8.230 nan 0.000 0.488 219 T N 0.680 115.220 114.554 -0.024 0.000 2.746 219 T HA -0.167 4.183 4.350 0.000 0.000 0.267 219 T C 1.421 176.269 174.700 0.247 0.000 1.039 219 T CA 1.905 64.044 62.100 0.066 0.000 1.142 219 T CB -0.603 68.285 68.868 0.034 0.000 0.866 219 T HN 0.639 nan 8.240 nan 0.000 0.444 220 F N 2.198 122.237 119.950 0.148 0.000 2.065 220 F HA -0.065 4.462 4.527 0.000 0.000 0.298 220 F C 2.432 178.299 175.800 0.113 0.000 1.112 220 F CA 1.565 59.690 58.000 0.209 0.000 1.212 220 F CB -0.902 38.269 39.000 0.286 0.000 0.975 220 F HN 0.171 nan 8.300 nan 0.000 0.476 221 G N -0.441 108.481 108.800 0.203 0.000 2.440 221 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 221 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 221 G C 1.628 176.431 174.900 -0.161 0.000 1.154 221 G CA 0.990 46.080 45.100 -0.017 0.000 0.767 221 G HN 0.398 nan 8.290 nan 0.000 0.552 222 F N 1.680 121.517 119.950 -0.187 0.000 2.011 222 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 222 F C 3.242 178.919 175.800 -0.206 0.000 1.144 222 F CA 1.968 59.859 58.000 -0.180 0.000 1.185 222 F CB -0.630 38.290 39.000 -0.132 0.000 0.961 222 F HN 0.096 nan 8.300 nan 0.000 0.485 223 S N -0.093 115.620 115.700 0.022 0.000 2.365 223 S HA -0.269 4.201 4.470 0.000 0.000 0.225 223 S C 2.254 176.577 174.600 -0.460 0.000 1.039 223 S CA 1.170 59.241 58.200 -0.214 0.000 1.033 223 S CB -0.910 62.170 63.200 -0.200 0.000 0.887 223 S HN 0.423 nan 8.310 nan 0.000 0.447 224 A N 1.612 124.135 122.820 -0.495 0.000 1.908 224 A HA -0.159 4.161 4.320 0.000 0.000 0.218 224 A C 2.094 179.538 177.584 -0.233 0.000 1.181 224 A CA 1.737 53.517 52.037 -0.429 0.000 0.627 224 A CB -0.595 18.122 19.000 -0.470 0.000 0.818 224 A HN 0.443 nan 8.150 nan 0.000 0.445 225 R N -0.992 119.344 120.500 -0.273 0.000 2.105 225 R HA -0.146 4.194 4.340 0.000 0.000 0.239 225 R C 2.316 178.514 176.300 -0.169 0.000 1.135 225 R CA 1.327 57.263 56.100 -0.274 0.000 0.967 225 R CB -0.142 29.941 30.300 -0.361 0.000 0.861 225 R HN 0.339 nan 8.270 nan 0.000 0.442 226 R N -0.058 120.355 120.500 -0.145 0.000 2.075 226 R HA -0.047 4.293 4.340 0.000 0.000 0.232 226 R C 2.298 178.569 176.300 -0.049 0.000 1.126 226 R CA 1.004 57.053 56.100 -0.085 0.000 0.963 226 R CB -0.950 29.310 30.300 -0.066 0.000 0.858 226 R HN 0.153 nan 8.270 nan 0.000 0.435 227 V N 2.123 121.986 119.914 -0.085 0.000 2.332 227 V HA -0.252 3.868 4.120 0.000 0.000 0.248 227 V C 2.484 178.641 176.094 0.105 0.000 1.055 227 V CA 1.746 64.061 62.300 0.025 0.000 1.038 227 V CB -0.670 31.067 31.823 -0.143 0.000 0.651 227 V HN 0.176 nan 8.190 nan 0.000 0.450 228 L N 0.852 122.133 121.223 0.097 0.000 2.012 228 L HA -0.264 4.076 4.340 0.000 0.000 0.210 228 L C 2.602 179.530 176.870 0.098 0.000 1.073 228 L CA 2.729 57.666 54.840 0.161 0.000 0.748 228 L CB -0.778 41.363 42.059 0.138 0.000 0.891 228 L HN 0.637 nan 8.230 nan 0.000 0.431 229 Q N -1.650 118.175 119.800 0.041 0.000 2.269 229 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 229 Q C 2.114 178.085 176.000 -0.048 0.000 0.946 229 Q CA 1.184 56.998 55.803 0.019 0.000 0.877 229 Q CB -0.323 28.424 28.738 0.015 0.000 0.963 229 Q HN 0.601 nan 8.270 nan 0.000 0.472 230 Q N 0.129 119.876 119.800 -0.088 0.000 2.163 230 Q HA 0.041 4.381 4.340 0.000 0.000 0.198 230 Q C 0.385 176.065 176.000 -0.533 0.000 0.954 230 Q CA 1.301 56.913 55.803 -0.317 0.000 0.851 230 Q CB 0.210 28.728 28.738 -0.367 0.000 0.928 230 Q HN 0.487 nan 8.270 nan 0.000 0.459 231 F N -1.473 118.467 119.950 -0.017 0.000 2.688 231 F HA 0.519 5.046 4.527 0.000 0.000 0.310 231 F C 0.612 176.408 175.800 -0.007 0.000 1.098 231 F CA 0.186 58.178 58.000 -0.013 0.000 1.228 231 F CB 1.182 40.172 39.000 -0.017 0.000 1.042 231 F HN 0.114 nan 8.300 nan 0.000 0.557 232 A N -0.891 121.999 122.820 0.117 0.000 2.596 232 A HA 0.231 4.551 4.320 0.000 0.000 0.276 232 A C 0.309 177.934 177.584 0.068 0.000 0.962 232 A CA -0.211 51.884 52.037 0.096 0.000 1.010 232 A CB -0.016 19.052 19.000 0.112 0.000 1.220 232 A HN 0.153 nan 8.150 nan 0.000 0.549 233 D N 1.086 121.507 120.400 0.036 0.000 2.686 233 D HA -0.217 4.423 4.640 0.000 0.000 0.235 233 D C 0.206 176.536 176.300 0.049 0.000 1.160 233 D CA 1.371 55.385 54.000 0.023 0.000 0.645 233 D CB -1.640 39.169 40.800 0.014 0.000 1.039 233 D HN 0.793 nan 8.370 nan 0.000 0.423 234 N N -0.278 118.475 118.700 0.089 0.000 2.661 234 N HA -0.239 4.501 4.740 0.000 0.000 0.249 234 N C -0.417 175.176 175.510 0.138 0.000 1.142 234 N CA 0.807 53.953 53.050 0.160 0.000 0.727 234 N CB -0.284 38.282 38.487 0.131 0.000 1.099 234 N HN 0.305 nan 8.380 nan 0.000 0.558 235 D N 0.821 121.286 120.400 0.108 0.000 2.483 235 D HA 0.171 4.811 4.640 0.000 0.000 0.220 235 D C 1.275 177.648 176.300 0.120 0.000 1.173 235 D CA -0.224 53.828 54.000 0.087 0.000 0.964 235 D CB 0.622 41.461 40.800 0.065 0.000 1.046 235 D HN -0.027 nan 8.370 nan 0.000 0.517 236 V N 3.118 123.106 119.914 0.124 0.000 2.363 236 V HA -0.351 3.769 4.120 0.000 0.000 0.254 236 V C 2.558 178.724 176.094 0.120 0.000 1.074 236 V CA 2.341 64.710 62.300 0.114 0.000 1.069 236 V CB -0.890 30.983 31.823 0.083 0.000 0.659 236 V HN 0.662 nan 8.190 nan 0.000 0.455 237 S N 0.549 116.305 115.700 0.093 0.000 2.442 237 S HA -0.194 4.276 4.470 0.000 0.000 0.236 237 S C 1.886 176.544 174.600 0.096 0.000 1.007 237 S CA 1.262 59.513 58.200 0.086 0.000 0.965 237 S CB -0.482 62.755 63.200 0.062 0.000 0.773 237 S HN 0.684 nan 8.310 nan 0.000 0.504 238 R N -0.583 119.981 120.500 0.107 0.000 2.299 238 R HA 0.264 4.604 4.340 0.000 0.000 0.197 238 R C -0.335 176.016 176.300 0.084 0.000 0.971 238 R CA -0.011 56.138 56.100 0.081 0.000 1.030 238 R CB -0.173 30.166 30.300 0.066 0.000 0.932 238 R HN 0.428 nan 8.270 nan 0.000 0.477 239 F N 2.318 122.264 119.950 -0.007 0.000 2.464 239 F HA 0.113 4.640 4.527 0.000 0.000 0.353 239 F C 1.000 176.774 175.800 -0.045 0.000 1.191 239 F CA -0.101 57.880 58.000 -0.031 0.000 1.147 239 F CB 0.449 39.423 39.000 -0.044 0.000 1.294 239 F HN -0.236 nan 8.300 nan 0.000 0.583 240 K N 3.573 123.944 120.400 -0.050 0.000 2.099 240 K HA 0.418 4.738 4.320 0.000 0.000 0.203 240 K C 0.177 176.746 176.600 -0.051 0.000 1.047 240 K CA 0.746 57.016 56.287 -0.029 0.000 0.963 240 K CB 0.200 32.658 32.500 -0.070 0.000 0.759 240 K HN 0.527 nan 8.250 nan 0.000 0.451 241 A N 0.554 123.277 122.820 -0.163 0.000 2.605 241 A HA 0.519 4.839 4.320 0.000 0.000 0.294 241 A C -1.503 175.896 177.584 -0.309 0.000 1.062 241 A CA -0.766 51.141 52.037 -0.217 0.000 0.682 241 A CB 1.568 20.439 19.000 -0.214 0.000 1.278 241 A HN -0.015 nan 8.150 nan 0.000 0.410 242 V N -0.858 118.828 119.914 -0.379 0.000 2.925 242 V HA 0.994 5.114 4.120 0.000 0.000 0.311 242 V C -1.132 174.668 176.094 -0.491 0.000 1.104 242 V CA -0.806 61.273 62.300 -0.369 0.000 0.954 242 V CB 1.864 33.639 31.823 -0.080 0.000 1.022 242 V HN 1.355 nan 8.190 nan 0.000 0.427 243 K N 3.290 123.321 120.400 -0.614 0.000 2.482 243 K HA 0.953 5.273 4.320 0.000 0.000 0.251 243 K C -0.966 175.432 176.600 -0.336 0.000 0.936 243 K CA 0.361 56.396 56.287 -0.419 0.000 0.791 243 K CB 1.890 34.068 32.500 -0.536 0.000 1.213 243 K HN 1.804 nan 8.250 nan 0.000 0.428 244 A N 3.339 126.025 122.820 -0.223 0.000 2.572 244 A HA 0.760 5.080 4.320 0.000 0.000 0.295 244 A C -1.598 175.673 177.584 -0.521 0.000 1.072 244 A CA -0.845 50.989 52.037 -0.339 0.000 0.691 244 A CB 1.516 20.454 19.000 -0.103 0.000 1.291 244 A HN 0.708 nan 8.150 nan 0.000 0.404 245 R N 1.355 121.559 120.500 -0.493 0.000 2.437 245 R HA 0.640 4.980 4.340 0.000 0.000 0.310 245 R C -1.732 174.316 176.300 -0.420 0.000 0.955 245 R CA -0.481 55.356 56.100 -0.439 0.000 0.851 245 R CB 0.642 30.811 30.300 -0.220 0.000 1.161 245 R HN 0.529 nan 8.270 nan 0.000 0.446 246 F N 2.866 122.762 119.950 -0.089 0.000 2.396 246 F HA 0.486 5.013 4.527 0.000 0.000 0.343 246 F C 0.917 176.684 175.800 -0.054 0.000 1.104 246 F CA 0.032 57.986 58.000 -0.078 0.000 1.161 246 F CB 1.588 40.516 39.000 -0.120 0.000 1.146 246 F HN 0.707 nan 8.300 nan 0.000 0.522 247 A N 3.237 126.153 122.820 0.159 0.000 3.251 247 A HA 0.484 4.804 4.320 0.000 0.000 0.194 247 A C 0.098 177.730 177.584 0.080 0.000 1.365 247 A CA -0.629 51.455 52.037 0.079 0.000 1.543 247 A CB 0.261 19.287 19.000 0.044 0.000 1.626 247 A HN 0.561 nan 8.150 nan 0.000 0.563 248 K N 0.782 121.221 120.400 0.065 0.000 2.336 248 K HA 0.320 4.640 4.320 0.000 0.000 0.262 248 K C -2.413 174.208 176.600 0.034 0.000 0.992 248 K CA -1.173 55.155 56.287 0.068 0.000 0.927 248 K CB -0.210 32.335 32.500 0.074 0.000 0.956 248 K HN 0.267 nan 8.250 nan 0.000 0.495 249 P HA 0.100 nan 4.420 nan 0.000 0.272 249 P C -0.929 176.229 177.300 -0.237 0.000 1.240 249 P CA -0.397 62.594 63.100 -0.181 0.000 0.791 249 P CB 0.619 32.156 31.700 -0.272 0.000 0.978 250 V N 1.282 120.961 119.914 -0.392 0.000 2.709 250 V HA 0.358 4.478 4.120 0.000 0.000 0.308 250 V C -1.039 174.794 176.094 -0.434 0.000 1.062 250 V CA -0.481 61.657 62.300 -0.269 0.000 0.901 250 V CB 1.490 33.206 31.823 -0.177 0.000 1.003 250 V HN 0.370 nan 8.190 nan 0.000 0.425 251 Y N 3.803 124.066 120.300 -0.062 0.000 2.352 251 Y HA 0.480 5.030 4.550 0.000 0.000 0.339 251 Y C -2.243 173.624 175.900 -0.055 0.000 0.992 251 Y CA -2.938 55.130 58.100 -0.053 0.000 1.100 251 Y CB 1.487 39.932 38.460 -0.025 0.000 1.192 251 Y HN 0.436 nan 8.280 nan 0.000 0.458 252 P HA -0.001 nan 4.420 nan 0.000 0.257 252 P C 0.772 178.099 177.300 0.045 0.000 1.162 252 P CA 2.107 65.227 63.100 0.033 0.000 0.762 252 P CB 0.332 32.062 31.700 0.050 0.000 0.753 253 G N 1.976 110.780 108.800 0.007 0.000 2.307 253 G HA2 -0.187 3.773 3.960 0.000 0.000 0.210 253 G HA3 -0.187 3.773 3.960 0.000 0.000 0.210 253 G C 0.253 175.150 174.900 -0.004 0.000 1.005 253 G CA -0.460 44.646 45.100 0.009 0.000 0.634 253 G HN 0.530 nan 8.290 nan 0.000 0.496 254 Q N 0.582 120.384 119.800 0.004 0.000 2.584 254 Q HA 0.495 4.835 4.340 0.000 0.000 0.218 254 Q C -0.353 175.615 176.000 -0.053 0.000 1.079 254 Q CA 0.772 56.574 55.803 -0.003 0.000 1.008 254 Q CB 0.390 29.151 28.738 0.038 0.000 1.267 254 Q HN 0.222 nan 8.270 nan 0.000 0.586 255 T N 1.474 116.001 114.554 -0.044 0.000 2.770 255 T HA 0.420 4.770 4.350 0.000 0.000 0.283 255 T C -0.134 174.523 174.700 -0.072 0.000 0.988 255 T CA -0.544 61.519 62.100 -0.063 0.000 0.957 255 T CB 0.365 69.215 68.868 -0.031 0.000 0.930 255 T HN 0.265 nan 8.240 nan 0.000 0.443 256 L N 3.071 124.220 121.223 -0.123 0.000 2.436 256 L HA 0.458 4.798 4.340 0.000 0.000 0.265 256 L C 0.532 177.379 176.870 -0.039 0.000 1.168 256 L CA -0.430 54.347 54.840 -0.105 0.000 0.815 256 L CB 0.661 42.598 42.059 -0.203 0.000 1.109 256 L HN 0.525 nan 8.230 nan 0.000 0.462 257 Q N 0.982 120.780 119.800 -0.003 0.000 2.337 257 Q HA 0.281 4.621 4.340 0.000 0.000 0.260 257 Q C -1.441 174.588 176.000 0.049 0.000 0.982 257 Q CA -0.352 55.461 55.803 0.016 0.000 0.734 257 Q CB 1.798 30.547 28.738 0.019 0.000 1.272 257 Q HN 0.582 nan 8.270 nan 0.000 0.461 258 T N 3.292 117.875 114.554 0.048 0.000 2.762 258 T HA 0.247 4.597 4.350 0.000 0.000 0.303 258 T C -0.561 174.180 174.700 0.069 0.000 0.977 258 T CA -0.437 61.718 62.100 0.091 0.000 0.961 258 T CB 0.488 69.382 68.868 0.045 0.000 0.944 258 T HN 0.421 nan 8.240 nan 0.000 0.481 259 E N 3.880 124.141 120.200 0.101 0.000 2.227 259 E HA 0.455 4.805 4.350 0.000 0.000 0.282 259 E C -0.400 176.162 176.600 -0.062 0.000 1.015 259 E CA -0.335 56.015 56.400 -0.084 0.000 0.823 259 E CB 1.130 30.758 29.700 -0.121 0.000 1.081 259 E HN 0.519 nan 8.360 nan 0.000 0.396 260 M N 2.507 121.955 119.600 -0.253 0.000 2.465 260 M HA 0.457 4.937 4.480 0.000 0.000 0.316 260 M C -1.113 175.042 176.300 -0.241 0.000 1.121 260 M CA -0.636 54.650 55.300 -0.024 0.000 0.934 260 M CB 2.198 34.904 32.600 0.177 0.000 1.692 260 M HN 0.362 nan 8.290 nan 0.000 0.444 261 W N 2.266 123.572 121.300 0.009 0.000 2.619 261 W HA 0.429 5.089 4.660 0.000 0.000 0.327 261 W C -0.586 175.849 176.519 -0.141 0.000 1.027 261 W CA -0.756 56.571 57.345 -0.030 0.000 1.233 261 W CB 1.814 31.264 29.460 -0.017 0.000 1.370 261 W HN 0.531 nan 8.180 nan 0.000 0.453 262 K N 3.105 123.490 120.400 -0.025 0.000 2.234 262 K HA 0.178 4.498 4.320 0.000 0.000 0.277 262 K C -0.246 176.373 176.600 0.031 0.000 1.038 262 K CA 0.049 56.246 56.287 -0.150 0.000 0.888 262 K CB 0.943 33.315 32.500 -0.215 0.000 1.091 262 K HN 0.320 nan 8.250 nan 0.000 0.467 263 E N 3.732 123.968 120.200 0.060 0.000 2.795 263 E HA 0.197 4.547 4.350 0.000 0.000 0.226 263 E C 0.383 176.998 176.600 0.025 0.000 1.088 263 E CA -0.101 56.339 56.400 0.067 0.000 0.812 263 E CB 1.148 30.926 29.700 0.130 0.000 1.328 263 E HN 1.040 nan 8.360 nan 0.000 0.410 264 G N 3.932 112.738 108.800 0.010 0.000 2.536 264 G HA2 -0.393 3.567 3.960 0.000 0.000 0.277 264 G HA3 -0.393 3.567 3.960 0.000 0.000 0.277 264 G C 0.633 175.524 174.900 -0.016 0.000 1.155 264 G CA 0.364 45.464 45.100 -0.001 0.000 0.960 264 G HN 0.487 nan 8.290 nan 0.000 0.544 265 N N 0.724 119.405 118.700 -0.033 0.000 2.270 265 N HA 0.243 4.983 4.740 0.000 0.000 0.198 265 N C 0.752 176.211 175.510 -0.085 0.000 1.117 265 N CA 0.254 53.276 53.050 -0.047 0.000 0.845 265 N CB 0.445 38.908 38.487 -0.039 0.000 0.980 265 N HN 0.537 nan 8.380 nan 0.000 0.486 266 R N 1.563 122.002 120.500 -0.101 0.000 2.295 266 R HA 0.304 4.644 4.340 0.000 0.000 0.324 266 R C -1.190 175.018 176.300 -0.153 0.000 0.968 266 R CA -0.481 55.520 56.100 -0.166 0.000 0.837 266 R CB 0.524 30.654 30.300 -0.283 0.000 1.133 266 R HN -0.072 nan 8.270 nan 0.000 0.450 267 I N 5.764 126.240 120.570 -0.158 0.000 2.306 267 I HA 0.227 4.397 4.170 0.000 0.000 0.288 267 I C 0.324 176.470 176.117 0.048 0.000 1.036 267 I CA -0.534 60.673 61.300 -0.155 0.000 1.221 267 I CB 0.687 38.509 38.000 -0.298 0.000 1.385 267 I HN 0.626 nan 8.210 nan 0.000 0.472 268 H N 6.941 126.096 119.070 0.143 0.000 2.629 268 H HA 0.415 4.971 4.556 0.000 0.000 0.357 268 H C -0.547 175.073 175.328 0.487 0.000 1.121 268 H CA 0.186 56.373 56.048 0.232 0.000 1.406 268 H CB 1.463 31.260 29.762 0.058 0.000 1.456 268 H HN 0.519 nan 8.280 nan 0.000 0.579 269 F N -0.258 119.889 119.950 0.327 0.000 2.668 269 F HA 0.457 4.984 4.527 0.000 0.000 0.309 269 F C -1.438 174.535 175.800 0.288 0.000 1.117 269 F CA -0.996 57.218 58.000 0.357 0.000 0.951 269 F CB 1.928 41.027 39.000 0.166 0.000 1.323 269 F HN 0.399 nan 8.300 nan 0.000 0.451 270 Q N 1.085 121.173 119.800 0.480 0.000 2.379 270 Q HA 0.674 5.014 4.340 0.000 0.000 0.278 270 Q C -1.832 174.358 176.000 0.317 0.000 1.068 270 Q CA -0.808 55.146 55.803 0.251 0.000 0.816 270 Q CB 2.914 31.844 28.738 0.320 0.000 1.387 270 Q HN 0.923 nan 8.270 nan 0.000 0.413 271 T N 2.688 117.374 114.554 0.219 0.000 2.848 271 T HA 0.562 4.912 4.350 0.000 0.000 0.285 271 T C -0.944 173.826 174.700 0.117 0.000 0.995 271 T CA -0.726 61.489 62.100 0.191 0.000 0.970 271 T CB 1.492 70.491 68.868 0.217 0.000 0.976 271 T HN 0.428 nan 8.240 nan 0.000 0.441 272 K N 0.976 121.428 120.400 0.086 0.000 2.349 272 K HA 0.797 5.117 4.320 0.000 0.000 0.243 272 K C -1.194 175.427 176.600 0.034 0.000 1.058 272 K CA -1.049 55.275 56.287 0.061 0.000 0.871 272 K CB 2.038 34.574 32.500 0.061 0.000 1.337 272 K HN 0.224 nan 8.250 nan 0.000 0.469 273 V N 2.603 122.536 119.914 0.031 0.000 2.304 273 V HA 0.084 4.204 4.120 0.000 0.000 0.278 273 V C -0.393 175.713 176.094 0.021 0.000 1.018 273 V CA -0.664 61.647 62.300 0.018 0.000 0.814 273 V CB 1.132 32.976 31.823 0.034 0.000 1.021 273 V HN 0.574 nan 8.190 nan 0.000 0.440 274 Q N 4.099 123.906 119.800 0.010 0.000 2.283 274 Q HA 0.087 4.427 4.340 0.000 0.000 0.269 274 Q C 0.191 176.197 176.000 0.010 0.000 1.187 274 Q CA 1.074 56.883 55.803 0.010 0.000 0.922 274 Q CB 0.385 29.124 28.738 0.002 0.000 1.323 274 Q HN 0.947 nan 8.270 nan 0.000 0.432 275 E N 0.978 121.187 120.200 0.015 0.000 1.257 275 E HA -0.116 4.234 4.350 0.000 0.000 0.215 275 E C 0.460 177.071 176.600 0.019 0.000 1.056 275 E CA 0.919 57.327 56.400 0.014 0.000 1.083 275 E CB -0.461 29.248 29.700 0.015 0.000 4.721 275 E HN 0.697 nan 8.360 nan 0.000 0.671 276 T N -2.936 111.635 114.554 0.029 0.000 2.954 276 T HA 0.392 4.742 4.350 0.000 0.000 0.252 276 T C 1.586 176.307 174.700 0.034 0.000 0.983 276 T CA 1.009 63.129 62.100 0.034 0.000 0.941 276 T CB 1.189 70.088 68.868 0.051 0.000 1.141 276 T HN 0.609 nan 8.240 nan 0.000 0.500 277 G N 1.914 110.735 108.800 0.034 0.000 2.184 277 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 277 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 277 G C -0.304 174.622 174.900 0.043 0.000 0.975 277 G CA 0.173 45.294 45.100 0.036 0.000 0.642 277 G HN 0.617 nan 8.290 nan 0.000 0.536 278 D N 0.103 120.532 120.400 0.048 0.000 2.399 278 D HA 0.308 4.948 4.640 0.000 0.000 0.241 278 D C 1.079 177.411 176.300 0.053 0.000 1.133 278 D CA 0.194 54.226 54.000 0.053 0.000 0.890 278 D CB 0.799 41.638 40.800 0.066 0.000 1.201 278 D HN 0.298 nan 8.370 nan 0.000 0.432 279 I N 2.067 122.667 120.570 0.051 0.000 2.312 279 I HA -0.026 4.144 4.170 0.000 0.000 0.291 279 I C 1.557 177.707 176.117 0.056 0.000 1.031 279 I CA -0.428 60.904 61.300 0.054 0.000 1.293 279 I CB 1.365 39.391 38.000 0.044 0.000 1.403 279 I HN 0.224 nan 8.210 nan 0.000 0.484 280 V N 5.224 125.177 119.914 0.066 0.000 3.431 280 V HA 0.361 4.481 4.120 0.000 0.000 0.253 280 V C 0.642 176.808 176.094 0.120 0.000 1.184 280 V CA 0.497 62.844 62.300 0.079 0.000 1.104 280 V CB 0.084 31.942 31.823 0.058 0.000 0.799 280 V HN 0.511 nan 8.190 nan 0.000 0.462 281 I N 1.879 122.508 120.570 0.098 0.000 2.534 281 I HA 0.596 4.766 4.170 0.000 0.000 0.288 281 I C -0.510 175.581 176.117 -0.043 0.000 1.077 281 I CA -0.178 61.155 61.300 0.054 0.000 1.051 281 I CB 2.283 40.366 38.000 0.138 0.000 1.234 281 I HN 0.353 nan 8.210 nan 0.000 0.425 282 S N 3.932 119.557 115.700 -0.124 0.000 2.671 282 S HA 0.496 4.966 4.470 0.000 0.000 0.299 282 S C 0.054 174.523 174.600 -0.218 0.000 1.116 282 S CA -0.744 57.370 58.200 -0.142 0.000 0.912 282 S CB 1.890 65.038 63.200 -0.086 0.000 1.130 282 S HN 0.710 nan 8.310 nan 0.000 0.501 283 N N -0.027 118.560 118.700 -0.189 0.000 2.701 283 N HA -0.186 4.554 4.740 0.000 0.000 0.250 283 N C 0.122 175.510 175.510 -0.203 0.000 1.046 283 N CA 1.064 54.018 53.050 -0.161 0.000 0.733 283 N CB -1.593 36.828 38.487 -0.111 0.000 0.973 283 N HN 0.996 nan 8.380 nan 0.000 0.541 284 A N -0.027 122.540 122.820 -0.423 0.000 2.248 284 A HA 0.809 5.129 4.320 0.000 0.000 0.316 284 A C -0.076 177.257 177.584 -0.418 0.000 1.101 284 A CA -0.301 51.341 52.037 -0.657 0.000 0.875 284 A CB 0.966 19.107 19.000 -1.430 0.000 1.207 284 A HN 0.458 nan 8.150 nan 0.000 0.504 285 Y N -3.183 116.942 120.300 -0.291 0.000 2.779 285 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 285 Y C -1.432 174.489 175.900 0.035 0.000 1.252 285 Y CA -1.191 56.858 58.100 -0.084 0.000 1.072 285 Y CB 0.864 39.117 38.460 -0.345 0.000 1.343 285 Y HN 1.274 nan 8.280 nan 0.000 0.450 286 V N 1.812 121.810 119.914 0.139 0.000 2.711 286 V HA 0.513 4.633 4.120 0.000 0.000 0.304 286 V C -1.866 174.162 176.094 -0.111 0.000 1.097 286 V CA -0.457 61.756 62.300 -0.146 0.000 0.906 286 V CB 1.796 33.388 31.823 -0.385 0.000 1.015 286 V HN 0.876 nan 8.190 nan 0.000 0.427 287 D N 6.347 126.677 120.400 -0.116 0.000 2.225 287 D HA 0.537 5.177 4.640 0.000 0.000 0.248 287 D C -0.204 175.970 176.300 -0.209 0.000 1.096 287 D CA 0.207 54.143 54.000 -0.108 0.000 0.863 287 D CB 1.977 42.764 40.800 -0.021 0.000 1.156 287 D HN 0.565 nan 8.370 nan 0.000 0.450 288 L N 1.148 122.279 121.223 -0.152 0.000 2.332 288 L HA 0.655 4.995 4.340 0.000 0.000 0.269 288 L C 0.809 177.645 176.870 -0.057 0.000 1.016 288 L CA -1.028 53.740 54.840 -0.120 0.000 0.809 288 L CB 1.438 43.449 42.059 -0.080 0.000 1.280 288 L HN 0.321 nan 8.230 nan 0.000 0.447 289 A N 0.000 122.805 122.820 -0.026 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 289 A CB 0.000 19.007 19.000 0.012 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486