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 3ciw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTGREILEKL ERREFTREVL KEALSINDRG FNEALFKLAD EIRRKYVGDE DATA SEQUENCE VHIRAIIEFS NVCRKNCLYC GLRRDNKNLK RYRMTPEEIV ERARLAVQFG DATA SEQUENCE AKTIVLQSGE DPYXMPDVIS DIVKEIKKMG VAVTLSLGEW PREYYEKWKE DATA SEQUENCE AGADRYLLRH ETANPVLHRK LRPDTSFENR LNXLLTLKEL GYETGAGSMV DATA SEQUENCE GLPGQTIDDL VDDLLFLKEH DFDMVGIGPF IPHPDTPLAN EKKGDFTLTL DATA SEQUENCE KMVALTRILL PDSNIPATTA MGTIVPGGRE ITLRCGANVI MPNWTPSPYR DATA SEQUENCE QLYQLYPGKI CVFEKDTACI PXVMKMIELL GRKPGRDWGG RKRVFET 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 T N -0.267 114.265 114.554 -0.037 0.000 2.802 2 T HA 0.547 4.898 4.350 0.001 0.000 0.305 2 T C 1.439 176.108 174.700 -0.052 0.000 1.053 2 T CA 0.432 62.508 62.100 -0.041 0.000 1.058 2 T CB 0.700 69.562 68.868 -0.009 0.000 0.988 2 T HN 2.352 nan 8.240 nan 0.000 0.539 3 G N 0.430 109.192 108.800 -0.063 0.000 2.440 3 G HA2 -0.157 3.803 3.960 0.001 0.000 0.218 3 G HA3 -0.157 3.803 3.960 0.001 0.000 0.218 3 G C 1.953 176.982 174.900 0.215 0.000 1.154 3 G CA 1.211 46.315 45.100 0.006 0.000 0.767 3 G HN 1.057 nan 8.290 nan 0.000 0.552 4 R N 0.206 120.783 120.500 0.128 0.000 2.091 4 R HA -0.039 4.301 4.340 0.001 0.000 0.238 4 R C 2.385 178.737 176.300 0.087 0.000 1.136 4 R CA 2.221 58.383 56.100 0.104 0.000 0.959 4 R CB -1.425 28.911 30.300 0.060 0.000 0.856 4 R HN 0.494 nan 8.270 nan 0.000 0.437 5 E N 0.329 120.565 120.200 0.059 0.000 2.072 5 E HA -0.053 4.298 4.350 0.001 0.000 0.191 5 E C 2.159 178.797 176.600 0.063 0.000 0.985 5 E CA 1.202 57.628 56.400 0.043 0.000 0.801 5 E CB -0.386 29.325 29.700 0.018 0.000 0.750 5 E HN 0.728 nan 8.360 nan 0.000 0.452 6 I N 0.264 120.887 120.570 0.088 0.000 2.179 6 I HA -0.233 3.938 4.170 0.001 0.000 0.242 6 I C 2.716 178.949 176.117 0.193 0.000 1.088 6 I CA 1.402 62.782 61.300 0.135 0.000 1.357 6 I CB -0.319 37.760 38.000 0.131 0.000 1.051 6 I HN 0.244 nan 8.210 nan 0.000 0.409 7 L N 0.333 121.699 121.223 0.239 0.000 2.042 7 L HA -0.253 4.088 4.340 0.001 0.000 0.210 7 L C 2.840 179.755 176.870 0.075 0.000 1.076 7 L CA 1.736 56.656 54.840 0.132 0.000 0.749 7 L CB -0.666 41.438 42.059 0.074 0.000 0.893 7 L HN 0.239 nan 8.230 nan 0.000 0.432 8 E N 0.376 120.614 120.200 0.063 0.000 2.110 8 E HA -0.226 4.125 4.350 0.001 0.000 0.193 8 E C 2.144 178.753 176.600 0.014 0.000 0.988 8 E CA 1.426 57.845 56.400 0.032 0.000 0.804 8 E CB -0.078 29.636 29.700 0.025 0.000 0.745 8 E HN 0.490 nan 8.360 nan 0.000 0.458 9 K N -0.269 120.144 120.400 0.021 0.000 2.057 9 K HA 0.006 4.327 4.320 0.001 0.000 0.206 9 K C 2.462 179.038 176.600 -0.041 0.000 1.050 9 K CA 1.477 57.756 56.287 -0.014 0.000 0.935 9 K CB -0.334 32.171 32.500 0.008 0.000 0.715 9 K HN 0.283 nan 8.250 nan 0.000 0.439 10 L N 1.184 122.438 121.223 0.051 0.000 2.046 10 L HA -0.201 4.140 4.340 0.001 0.000 0.208 10 L C 2.255 179.160 176.870 0.058 0.000 1.077 10 L CA 1.366 56.280 54.840 0.124 0.000 0.747 10 L CB -0.388 41.791 42.059 0.199 0.000 0.896 10 L HN 0.233 nan 8.230 nan 0.000 0.432 11 E N 0.062 120.283 120.200 0.034 0.000 2.150 11 E HA -0.178 4.172 4.350 0.001 0.000 0.193 11 E C 2.000 178.588 176.600 -0.021 0.000 0.985 11 E CA 0.802 57.219 56.400 0.027 0.000 0.814 11 E CB 0.005 29.720 29.700 0.026 0.000 0.752 11 E HN 0.474 nan 8.360 nan 0.000 0.466 12 R N 0.310 120.767 120.500 -0.073 0.000 2.310 12 R HA 0.156 4.497 4.340 0.001 0.000 0.202 12 R C 0.070 176.224 176.300 -0.244 0.000 0.933 12 R CA -0.048 55.986 56.100 -0.111 0.000 1.054 12 R CB 0.154 30.402 30.300 -0.087 0.000 0.985 12 R HN 0.050 nan 8.270 nan 0.000 0.489 13 R N -0.726 119.506 120.500 -0.445 0.000 3.525 13 R HA -0.167 4.173 4.340 0.001 0.000 0.276 13 R C -0.407 175.271 176.300 -1.037 0.000 1.116 13 R CA 0.987 56.406 56.100 -1.135 0.000 0.745 13 R CB -2.456 27.471 30.300 -0.621 0.000 1.185 13 R HN 0.480 nan 8.270 nan 0.000 0.454 14 E N 1.259 121.087 120.200 -0.619 0.000 1.892 14 E HA 0.274 4.624 4.350 0.001 0.000 0.271 14 E C -0.177 176.294 176.600 -0.214 0.000 1.146 14 E CA -0.211 55.995 56.400 -0.322 0.000 1.096 14 E CB -0.609 29.001 29.700 -0.150 0.000 1.155 14 E HN 0.374 nan 8.360 nan 0.000 0.458 15 F N 2.139 122.100 119.950 0.018 0.000 2.669 15 F HA 0.159 4.686 4.527 0.001 0.000 0.353 15 F C 1.487 177.298 175.800 0.018 0.000 1.192 15 F CA -0.502 57.511 58.000 0.021 0.000 1.317 15 F CB 0.344 39.354 39.000 0.017 0.000 1.652 15 F HN 0.391 nan 8.300 nan 0.000 0.608 16 T N -2.915 111.733 114.554 0.157 0.000 2.882 16 T HA 0.170 4.520 4.350 0.001 0.000 0.287 16 T C 1.461 176.219 174.700 0.096 0.000 1.014 16 T CA -0.834 61.325 62.100 0.098 0.000 1.049 16 T CB 1.686 70.586 68.868 0.053 0.000 1.001 16 T HN 0.549 nan 8.240 nan 0.000 0.525 17 R N 0.629 121.171 120.500 0.069 0.000 2.103 17 R HA -0.210 4.131 4.340 0.001 0.000 0.242 17 R C 2.237 178.565 176.300 0.047 0.000 1.142 17 R CA 2.199 58.332 56.100 0.055 0.000 0.960 17 R CB -0.381 29.943 30.300 0.039 0.000 0.858 17 R HN 0.956 nan 8.270 nan 0.000 0.439 18 E N -0.275 119.948 120.200 0.039 0.000 2.077 18 E HA -0.150 4.200 4.350 0.001 0.000 0.193 18 E C 1.865 178.484 176.600 0.033 0.000 0.989 18 E CA 1.471 57.887 56.400 0.026 0.000 0.800 18 E CB 0.093 29.803 29.700 0.017 0.000 0.746 18 E HN 0.253 nan 8.360 nan 0.000 0.452 19 V N 1.335 121.282 119.914 0.054 0.000 2.343 19 V HA -0.260 3.861 4.120 0.001 0.000 0.247 19 V C 2.452 178.600 176.094 0.091 0.000 1.051 19 V CA 1.530 63.874 62.300 0.073 0.000 1.036 19 V CB -0.420 31.464 31.823 0.102 0.000 0.654 19 V HN 0.347 nan 8.190 nan 0.000 0.451 20 L N -0.272 121.012 121.223 0.101 0.000 2.046 20 L HA -0.207 4.133 4.340 0.001 0.000 0.208 20 L C 2.567 179.473 176.870 0.060 0.000 1.077 20 L CA 1.911 56.806 54.840 0.092 0.000 0.747 20 L CB -0.649 41.459 42.059 0.082 0.000 0.896 20 L HN 0.302 nan 8.230 nan 0.000 0.432 21 K N 0.333 120.757 120.400 0.040 0.000 2.057 21 K HA -0.247 4.074 4.320 0.001 0.000 0.207 21 K C 2.073 178.671 176.600 -0.004 0.000 1.049 21 K CA 1.580 57.878 56.287 0.018 0.000 0.931 21 K CB 0.100 32.607 32.500 0.010 0.000 0.714 21 K HN 0.060 nan 8.250 nan 0.000 0.440 22 E N 0.223 120.413 120.200 -0.017 0.000 2.072 22 E HA -0.096 4.255 4.350 0.001 0.000 0.191 22 E C 1.661 178.188 176.600 -0.122 0.000 0.985 22 E CA 1.339 57.694 56.400 -0.075 0.000 0.801 22 E CB -0.183 29.466 29.700 -0.084 0.000 0.750 22 E HN 0.406 nan 8.360 nan 0.000 0.452 23 A N 0.260 123.069 122.820 -0.019 0.000 1.908 23 A HA -0.179 4.141 4.320 0.001 0.000 0.218 23 A C 2.170 179.816 177.584 0.103 0.000 1.181 23 A CA 1.483 53.583 52.037 0.106 0.000 0.627 23 A CB -0.692 18.466 19.000 0.264 0.000 0.818 23 A HN 0.326 nan 8.150 nan 0.000 0.445 24 L N -0.712 120.546 121.223 0.058 0.000 2.395 24 L HA -0.032 4.309 4.340 0.001 0.000 0.218 24 L C 2.371 179.251 176.870 0.016 0.000 1.130 24 L CA 0.944 55.816 54.840 0.053 0.000 0.826 24 L CB -0.043 42.042 42.059 0.045 0.000 0.941 24 L HN 0.303 nan 8.230 nan 0.000 0.451 25 S N -0.582 115.100 115.700 -0.030 0.000 2.456 25 S HA 0.208 4.679 4.470 0.001 0.000 0.224 25 S C 0.962 175.517 174.600 -0.076 0.000 1.035 25 S CA -0.121 58.052 58.200 -0.044 0.000 0.940 25 S CB 0.171 63.341 63.200 -0.050 0.000 0.799 25 S HN 0.123 nan 8.310 nan 0.000 0.508 26 I N 3.507 123.979 120.570 -0.163 0.000 2.598 26 I HA 0.042 4.212 4.170 0.001 0.000 0.284 26 I C 0.525 176.598 176.117 -0.074 0.000 1.140 26 I CA -0.015 61.154 61.300 -0.218 0.000 1.420 26 I CB 0.364 38.009 38.000 -0.591 0.000 1.387 26 I HN 0.126 nan 8.210 nan 0.000 0.553 27 N N 3.861 122.545 118.700 -0.027 0.000 2.187 27 N HA 0.032 4.773 4.740 0.001 0.000 0.212 27 N C -0.173 175.370 175.510 0.056 0.000 1.152 27 N CA -0.085 52.985 53.050 0.034 0.000 0.872 27 N CB 0.025 38.529 38.487 0.029 0.000 1.025 27 N HN 0.615 nan 8.380 nan 0.000 0.514 28 D N 0.813 121.244 120.400 0.051 0.000 2.458 28 D HA 0.005 4.646 4.640 0.001 0.000 0.243 28 D C 1.459 177.823 176.300 0.108 0.000 1.146 28 D CA 0.013 54.057 54.000 0.073 0.000 0.877 28 D CB 1.116 41.958 40.800 0.070 0.000 1.176 28 D HN -0.014 nan 8.370 nan 0.000 0.461 29 R N 2.709 123.256 120.500 0.078 0.000 2.073 29 R HA -0.104 4.236 4.340 0.001 0.000 0.234 29 R C 2.098 178.428 176.300 0.050 0.000 1.134 29 R CA 1.730 57.872 56.100 0.071 0.000 0.952 29 R CB -0.475 29.865 30.300 0.067 0.000 0.850 29 R HN 0.654 nan 8.270 nan 0.000 0.433 30 G N 0.279 109.113 108.800 0.057 0.000 2.446 30 G HA2 -0.337 3.623 3.960 0.001 0.000 0.217 30 G HA3 -0.337 3.623 3.960 0.001 0.000 0.217 30 G C 1.257 176.169 174.900 0.019 0.000 1.168 30 G CA 0.831 45.956 45.100 0.041 0.000 0.771 30 G HN 0.420 nan 8.290 nan 0.000 0.551 31 F N 2.300 122.212 119.950 -0.064 0.000 2.095 31 F HA -0.115 4.412 4.527 0.001 0.000 0.298 31 F C 2.469 178.155 175.800 -0.189 0.000 1.104 31 F CA 1.893 59.836 58.000 -0.095 0.000 1.232 31 F CB -0.278 38.674 39.000 -0.080 0.000 0.987 31 F HN 0.055 nan 8.300 nan 0.000 0.475 32 N N 0.788 119.361 118.700 -0.211 0.000 2.104 32 N HA -0.183 4.557 4.740 0.001 0.000 0.190 32 N C 1.787 176.777 175.510 -0.867 0.000 1.024 32 N CA 1.826 54.512 53.050 -0.606 0.000 0.853 32 N CB -0.559 37.741 38.487 -0.312 0.000 1.008 32 N HN 0.517 nan 8.380 nan 0.000 0.424 33 E N 0.461 120.458 120.200 -0.338 0.000 2.110 33 E HA -0.070 4.281 4.350 0.001 0.000 0.193 33 E C 1.893 178.399 176.600 -0.157 0.000 0.988 33 E CA 1.018 57.355 56.400 -0.105 0.000 0.804 33 E CB -0.073 29.644 29.700 0.027 0.000 0.745 33 E HN 0.364 nan 8.360 nan 0.000 0.458 34 A N 1.209 123.877 122.820 -0.254 0.000 1.898 34 A HA -0.152 4.168 4.320 0.001 0.000 0.216 34 A C 2.157 179.555 177.584 -0.310 0.000 1.181 34 A CA 0.889 52.788 52.037 -0.231 0.000 0.620 34 A CB -0.502 18.366 19.000 -0.219 0.000 0.819 34 A HN 0.216 nan 8.150 nan 0.000 0.442 35 L N -1.144 119.726 121.223 -0.590 0.000 2.012 35 L HA -0.132 4.209 4.340 0.001 0.000 0.210 35 L C 2.158 178.902 176.870 -0.211 0.000 1.073 35 L CA 2.055 56.583 54.840 -0.520 0.000 0.748 35 L CB -0.758 40.825 42.059 -0.794 0.000 0.891 35 L HN 0.346 nan 8.230 nan 0.000 0.431 36 F N 0.072 119.946 119.950 -0.127 0.000 2.134 36 F HA -0.148 4.379 4.527 0.001 0.000 0.299 36 F C 2.535 178.310 175.800 -0.043 0.000 1.097 36 F CA 1.443 59.404 58.000 -0.065 0.000 1.264 36 F CB -1.237 37.737 39.000 -0.042 0.000 1.001 36 F HN 0.124 nan 8.300 nan 0.000 0.479 37 K N 0.826 121.301 120.400 0.124 0.000 2.057 37 K HA -0.173 4.148 4.320 0.001 0.000 0.207 37 K C 2.010 178.639 176.600 0.049 0.000 1.049 37 K CA 1.071 57.400 56.287 0.069 0.000 0.931 37 K CB -0.848 31.670 32.500 0.030 0.000 0.714 37 K HN 0.184 nan 8.250 nan 0.000 0.440 38 L N 0.405 121.639 121.223 0.018 0.000 2.017 38 L HA -0.027 4.314 4.340 0.001 0.000 0.208 38 L C 2.121 179.025 176.870 0.057 0.000 1.073 38 L CA 2.319 57.175 54.840 0.027 0.000 0.745 38 L CB -1.142 40.914 42.059 -0.004 0.000 0.894 38 L HN 0.226 nan 8.230 nan 0.000 0.432 39 A N -0.953 121.906 122.820 0.065 0.000 1.933 39 A HA -0.263 4.058 4.320 0.001 0.000 0.218 39 A C 2.098 179.726 177.584 0.074 0.000 1.175 39 A CA 1.815 53.896 52.037 0.073 0.000 0.628 39 A CB -0.993 18.062 19.000 0.090 0.000 0.814 39 A HN 0.582 nan 8.150 nan 0.000 0.444 40 D N -0.661 119.785 120.400 0.077 0.000 2.117 40 D HA -0.163 4.477 4.640 0.001 0.000 0.197 40 D C 1.916 178.256 176.300 0.066 0.000 0.987 40 D CA 1.595 55.634 54.000 0.064 0.000 0.829 40 D CB -0.092 40.744 40.800 0.061 0.000 0.961 40 D HN 0.454 nan 8.370 nan 0.000 0.460 41 E N -0.233 120.008 120.200 0.069 0.000 2.072 41 E HA -0.040 4.311 4.350 0.001 0.000 0.191 41 E C 2.224 178.887 176.600 0.106 0.000 0.985 41 E CA 0.716 57.159 56.400 0.072 0.000 0.801 41 E CB -0.233 29.504 29.700 0.062 0.000 0.750 41 E HN 0.386 nan 8.360 nan 0.000 0.452 42 I N 0.461 121.108 120.570 0.128 0.000 2.226 42 I HA -0.275 3.895 4.170 0.001 0.000 0.245 42 I C 2.682 178.935 176.117 0.227 0.000 1.100 42 I CA 0.963 62.389 61.300 0.209 0.000 1.374 42 I CB -0.364 37.723 38.000 0.144 0.000 1.057 42 I HN 0.125 nan 8.210 nan 0.000 0.413 43 R N 1.608 122.186 120.500 0.131 0.000 2.094 43 R HA -0.224 4.117 4.340 0.001 0.000 0.239 43 R C 2.333 178.707 176.300 0.123 0.000 1.137 43 R CA 1.925 58.094 56.100 0.115 0.000 0.943 43 R CB -0.629 29.714 30.300 0.072 0.000 0.850 43 R HN 0.289 nan 8.270 nan 0.000 0.433 44 R N 0.617 121.173 120.500 0.094 0.000 2.083 44 R HA -0.127 4.214 4.340 0.001 0.000 0.237 44 R C 2.367 178.707 176.300 0.067 0.000 1.137 44 R CA 2.062 58.203 56.100 0.067 0.000 0.951 44 R CB -0.057 30.271 30.300 0.046 0.000 0.851 44 R HN 0.232 nan 8.270 nan 0.000 0.434 45 K N -1.144 119.304 120.400 0.081 0.000 2.057 45 K HA -0.169 4.152 4.320 0.001 0.000 0.206 45 K C 1.874 178.443 176.600 -0.051 0.000 1.050 45 K CA 1.598 57.885 56.287 -0.001 0.000 0.935 45 K CB -0.069 32.413 32.500 -0.031 0.000 0.715 45 K HN 0.278 nan 8.250 nan 0.000 0.439 46 Y N -0.590 119.724 120.300 0.023 0.000 2.389 46 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 46 Y C 1.949 177.862 175.900 0.022 0.000 1.117 46 Y CA 0.450 58.561 58.100 0.019 0.000 1.195 46 Y CB 0.573 39.046 38.460 0.021 0.000 1.076 46 Y HN -0.118 nan 8.280 nan 0.000 0.548 47 V N -3.417 116.613 119.914 0.193 0.000 3.477 47 V HA 0.685 4.805 4.120 0.001 0.000 0.297 47 V C 0.881 177.034 176.094 0.099 0.000 1.433 47 V CA 0.123 62.506 62.300 0.140 0.000 1.052 47 V CB -0.247 31.661 31.823 0.142 0.000 0.895 47 V HN 0.389 nan 8.190 nan 0.000 0.438 48 G N 1.394 110.238 108.800 0.073 0.000 2.645 48 G HA2 -0.258 3.702 3.960 0.001 0.000 0.246 48 G HA3 -0.258 3.702 3.960 0.001 0.000 0.246 48 G C -0.037 174.877 174.900 0.024 0.000 1.322 48 G CA 0.423 45.547 45.100 0.040 0.000 0.898 48 G HN 0.376 nan 8.290 nan 0.000 0.573 49 D N 1.095 121.496 120.400 0.003 0.000 2.349 49 D HA 0.152 4.793 4.640 0.001 0.000 0.214 49 D C 1.049 177.318 176.300 -0.051 0.000 1.063 49 D CA 0.463 54.455 54.000 -0.014 0.000 0.847 49 D CB 0.143 40.938 40.800 -0.009 0.000 0.933 49 D HN 0.565 nan 8.370 nan 0.000 0.513 50 E N 0.461 120.610 120.200 -0.085 0.000 2.376 50 E HA 0.164 4.515 4.350 0.001 0.000 0.266 50 E C -0.457 175.958 176.600 -0.307 0.000 1.009 50 E CA 0.048 56.323 56.400 -0.209 0.000 0.902 50 E CB 1.681 31.212 29.700 -0.282 0.000 0.972 50 E HN -0.179 nan 8.360 nan 0.000 0.439 51 V N 5.349 125.099 119.914 -0.272 0.000 2.347 51 V HA 0.087 4.207 4.120 0.001 0.000 0.280 51 V C -0.120 175.818 176.094 -0.260 0.000 1.021 51 V CA -0.757 61.418 62.300 -0.208 0.000 0.847 51 V CB 0.779 32.556 31.823 -0.076 0.000 0.990 51 V HN 0.633 nan 8.190 nan 0.000 0.444 52 H N 5.104 124.194 119.070 0.032 0.000 2.646 52 H HA 0.437 4.994 4.556 0.001 0.000 0.325 52 H C -0.206 175.134 175.328 0.020 0.000 1.075 52 H CA -0.116 55.951 56.048 0.032 0.000 1.421 52 H CB 1.512 31.300 29.762 0.044 0.000 1.461 52 H HN 0.477 nan 8.280 nan 0.000 0.525 53 I N 4.863 125.501 120.570 0.114 0.000 2.315 53 I HA 0.172 4.342 4.170 0.001 0.000 0.291 53 I C 0.170 176.302 176.117 0.024 0.000 1.006 53 I CA -0.673 60.655 61.300 0.047 0.000 1.265 53 I CB 0.548 38.554 38.000 0.010 0.000 1.387 53 I HN 0.234 nan 8.210 nan 0.000 0.475 54 R N 6.012 126.518 120.500 0.011 0.000 2.320 54 R HA 0.556 4.897 4.340 0.001 0.000 0.319 54 R C -0.581 175.694 176.300 -0.042 0.000 0.969 54 R CA -0.801 55.286 56.100 -0.022 0.000 0.857 54 R CB 1.325 31.624 30.300 -0.002 0.000 1.160 54 R HN 0.621 nan 8.270 nan 0.000 0.491 55 A N 4.670 127.429 122.820 -0.101 0.000 2.404 55 A HA 0.326 4.647 4.320 0.001 0.000 0.273 55 A C 0.144 177.711 177.584 -0.029 0.000 1.144 55 A CA -0.429 51.539 52.037 -0.115 0.000 0.806 55 A CB 0.121 18.914 19.000 -0.346 0.000 1.080 55 A HN 0.830 nan 8.150 nan 0.000 0.509 56 I N 3.675 124.273 120.570 0.047 0.000 2.336 56 I HA 0.502 4.673 4.170 0.001 0.000 0.292 56 I C -0.864 175.304 176.117 0.085 0.000 0.991 56 I CA -0.903 60.422 61.300 0.042 0.000 1.227 56 I CB 0.763 38.774 38.000 0.018 0.000 1.366 56 I HN 0.556 nan 8.210 nan 0.000 0.466 57 I N 7.367 127.978 120.570 0.069 0.000 2.354 57 I HA 0.259 4.430 4.170 0.001 0.000 0.286 57 I C -0.483 175.640 176.117 0.010 0.000 1.007 57 I CA -0.488 60.861 61.300 0.083 0.000 1.167 57 I CB 1.339 39.424 38.000 0.141 0.000 1.320 57 I HN 0.531 nan 8.210 nan 0.000 0.458 58 E N 6.068 126.169 120.200 -0.165 0.000 1.936 58 E HA 0.110 4.461 4.350 0.001 0.000 0.267 58 E C 0.278 176.743 176.600 -0.224 0.000 1.076 58 E CA -0.237 55.858 56.400 -0.508 0.000 0.870 58 E CB 0.346 29.332 29.700 -1.190 0.000 1.093 58 E HN 0.644 nan 8.360 nan 0.000 0.411 59 F N 0.457 120.333 119.950 -0.123 0.000 2.754 59 F HA 0.284 4.811 4.527 0.001 0.000 0.297 59 F C 0.618 176.371 175.800 -0.079 0.000 1.122 59 F CA -0.555 57.419 58.000 -0.043 0.000 1.400 59 F CB 0.646 39.599 39.000 -0.078 0.000 1.117 59 F HN 0.157 nan 8.300 nan 0.000 0.587 60 S N 0.995 116.330 115.700 -0.609 0.000 2.543 60 S HA 0.300 4.770 4.470 0.001 0.000 0.273 60 S C -0.409 173.832 174.600 -0.598 0.000 1.152 60 S CA -0.642 57.143 58.200 -0.692 0.000 0.910 60 S CB 0.750 63.706 63.200 -0.408 0.000 1.105 60 S HN 0.386 nan 8.310 nan 0.000 0.465 61 N N 3.178 121.398 118.700 -0.799 0.000 2.238 61 N HA 0.122 4.862 4.740 0.001 0.000 0.222 61 N C -0.304 175.049 175.510 -0.262 0.000 1.133 61 N CA -0.156 52.684 53.050 -0.350 0.000 0.854 61 N CB 0.179 38.536 38.487 -0.217 0.000 1.041 61 N HN 0.286 nan 8.380 nan 0.000 0.510 62 V N 0.920 120.686 119.914 -0.247 0.000 2.555 62 V HA 0.183 4.304 4.120 0.001 0.000 0.286 62 V C 0.207 176.262 176.094 -0.065 0.000 1.044 62 V CA -0.617 61.608 62.300 -0.126 0.000 1.026 62 V CB 0.529 32.300 31.823 -0.086 0.000 0.981 62 V HN 0.454 nan 8.190 nan 0.000 0.480 63 C N 6.273 125.544 119.300 -0.048 0.000 2.686 63 C HA 0.502 4.963 4.460 0.001 0.000 0.318 63 C C 1.343 176.325 174.990 -0.013 0.000 1.160 63 C CA -0.874 58.132 59.018 -0.020 0.000 1.396 63 C CB 1.691 29.394 27.740 -0.061 0.000 1.924 63 C HN 1.038 nan 8.230 nan 0.000 0.471 64 R N 2.889 123.396 120.500 0.011 0.000 2.246 64 R HA 0.210 4.551 4.340 0.001 0.000 0.199 64 R C 0.378 176.649 176.300 -0.048 0.000 0.984 64 R CA 0.290 56.387 56.100 -0.005 0.000 1.015 64 R CB 0.217 30.529 30.300 0.020 0.000 0.930 64 R HN 0.533 nan 8.270 nan 0.000 0.475 65 K N 0.740 121.098 120.400 -0.070 0.000 2.148 65 K HA 0.155 4.476 4.320 0.001 0.000 0.239 65 K C -0.338 176.195 176.600 -0.111 0.000 1.018 65 K CA -0.643 55.587 56.287 -0.095 0.000 0.923 65 K CB 0.827 33.262 32.500 -0.108 0.000 1.117 65 K HN -0.110 nan 8.250 nan 0.000 0.477 66 N N 0.475 119.096 118.700 -0.132 0.000 2.517 66 N HA 0.132 4.873 4.740 0.001 0.000 0.285 66 N C -1.313 174.069 175.510 -0.213 0.000 1.528 66 N CA -0.312 52.650 53.050 -0.147 0.000 0.892 66 N CB 0.070 38.493 38.487 -0.106 0.000 1.356 66 N HN 0.415 nan 8.380 nan 0.000 0.495 67 C N 1.020 120.136 119.300 -0.306 0.000 2.538 67 C HA 0.006 4.466 4.460 0.001 0.000 0.408 67 C C 2.136 176.783 174.990 -0.571 0.000 1.421 67 C CA -0.409 58.283 59.018 -0.542 0.000 1.642 67 C CB -0.716 26.512 27.740 -0.853 0.000 2.553 67 C HN 0.427 nan 8.230 nan 0.000 0.604 68 L N 2.750 123.692 121.223 -0.468 0.000 2.275 68 L HA -0.100 4.240 4.340 0.001 0.000 0.215 68 L C 2.073 178.860 176.870 -0.138 0.000 1.119 68 L CA 1.745 56.447 54.840 -0.230 0.000 0.790 68 L CB -0.796 41.197 42.059 -0.111 0.000 0.919 68 L HN 0.901 nan 8.230 nan 0.000 0.443 69 Y N -3.934 116.378 120.300 0.020 0.000 2.517 69 Y HA 0.217 4.768 4.550 0.001 0.000 0.281 69 Y C 1.161 177.150 175.900 0.149 0.000 1.125 69 Y CA -1.296 56.903 58.100 0.165 0.000 1.283 69 Y CB -1.244 37.325 38.460 0.181 0.000 1.042 69 Y HN 0.059 nan 8.280 nan 0.000 0.547 70 C N 2.556 121.807 119.300 -0.081 0.000 2.295 70 C HA 0.646 5.107 4.460 0.001 0.000 0.331 70 C C 2.082 176.940 174.990 -0.220 0.000 1.280 70 C CA -0.024 58.974 59.018 -0.033 0.000 1.746 70 C CB 0.202 27.861 27.740 -0.136 0.000 2.328 70 C HN 0.776 nan 8.230 nan 0.000 0.521 71 G N 4.222 112.807 108.800 -0.357 0.000 2.498 71 G HA2 -0.071 3.889 3.960 0.001 0.000 0.219 71 G HA3 -0.071 3.889 3.960 0.001 0.000 0.219 71 G C 1.065 175.704 174.900 -0.436 0.000 1.119 71 G CA 0.572 45.195 45.100 -0.795 0.000 0.766 71 G HN 0.813 nan 8.290 nan 0.000 0.552 72 L N 0.806 121.843 121.223 -0.310 0.000 2.591 72 L HA 0.168 4.509 4.340 0.001 0.000 0.228 72 L C 1.568 178.322 176.870 -0.194 0.000 1.133 72 L CA -0.396 54.294 54.840 -0.250 0.000 0.880 72 L CB -0.310 41.581 42.059 -0.280 0.000 1.033 72 L HN 0.321 nan 8.230 nan 0.000 0.450 73 R N 1.611 121.988 120.500 -0.204 0.000 2.638 73 R HA -0.094 4.246 4.340 0.001 0.000 0.268 73 R C 1.230 177.453 176.300 -0.129 0.000 1.006 73 R CA 0.052 56.049 56.100 -0.171 0.000 1.088 73 R CB 0.248 30.435 30.300 -0.188 0.000 0.950 73 R HN 0.315 nan 8.270 nan 0.000 0.419 74 R N 1.321 121.759 120.500 -0.103 0.000 2.152 74 R HA -0.146 4.194 4.340 0.001 0.000 0.232 74 R C 0.286 176.547 176.300 -0.064 0.000 1.117 74 R CA 1.668 57.724 56.100 -0.074 0.000 0.981 74 R CB -0.229 30.037 30.300 -0.056 0.000 0.870 74 R HN 0.614 nan 8.270 nan 0.000 0.451 75 D N 0.873 121.232 120.400 -0.069 0.000 2.371 75 D HA -0.070 4.570 4.640 0.001 0.000 0.221 75 D C -0.199 176.071 176.300 -0.050 0.000 0.986 75 D CA 0.592 54.561 54.000 -0.053 0.000 0.899 75 D CB -0.338 40.432 40.800 -0.051 0.000 0.902 75 D HN 0.180 nan 8.370 nan 0.000 0.530 76 N N 1.177 119.836 118.700 -0.068 0.000 2.415 76 N HA -0.001 4.740 4.740 0.001 0.000 0.250 76 N C 0.567 176.053 175.510 -0.039 0.000 1.127 76 N CA 0.114 53.128 53.050 -0.060 0.000 0.945 76 N CB 0.385 38.810 38.487 -0.104 0.000 1.196 76 N HN -0.071 nan 8.380 nan 0.000 0.499 77 K N 1.761 122.148 120.400 -0.021 0.000 2.418 77 K HA -0.010 4.311 4.320 0.001 0.000 0.195 77 K C 0.332 176.932 176.600 -0.000 0.000 1.035 77 K CA 0.290 56.571 56.287 -0.011 0.000 1.003 77 K CB 0.207 32.703 32.500 -0.006 0.000 0.793 77 K HN 0.332 nan 8.250 nan 0.000 0.494 78 N N 1.421 120.125 118.700 0.007 0.000 2.802 78 N HA 0.052 4.793 4.740 0.001 0.000 0.288 78 N C -1.520 174.007 175.510 0.029 0.000 1.268 78 N CA -0.094 52.969 53.050 0.022 0.000 1.035 78 N CB 0.016 38.524 38.487 0.035 0.000 1.353 78 N HN -0.030 nan 8.380 nan 0.000 0.522 79 L N -0.596 120.638 121.223 0.018 0.000 2.505 79 L HA 0.326 4.667 4.340 0.001 0.000 0.266 79 L C -0.852 176.036 176.870 0.030 0.000 0.954 79 L CA -0.669 54.187 54.840 0.025 0.000 0.852 79 L CB 1.624 43.684 42.059 0.002 0.000 1.282 79 L HN -0.146 nan 8.230 nan 0.000 0.403 80 K N 5.023 125.454 120.400 0.052 0.000 2.383 80 K HA 0.447 4.768 4.320 0.001 0.000 0.286 80 K C -0.142 176.525 176.600 0.111 0.000 1.051 80 K CA -0.285 56.045 56.287 0.071 0.000 0.974 80 K CB 0.060 32.606 32.500 0.077 0.000 0.968 80 K HN 0.651 nan 8.250 nan 0.000 0.475 81 R N 3.068 123.611 120.500 0.072 0.000 2.410 81 R HA 0.361 4.702 4.340 0.001 0.000 0.288 81 R C -0.117 176.248 176.300 0.109 0.000 1.051 81 R CA -0.365 55.757 56.100 0.036 0.000 1.021 81 R CB 0.683 30.962 30.300 -0.034 0.000 1.032 81 R HN 0.828 nan 8.270 nan 0.000 0.481 82 Y N -1.754 118.542 120.300 -0.005 0.000 2.581 82 Y HA 0.684 5.234 4.550 0.001 0.000 0.345 82 Y C -0.893 174.932 175.900 -0.125 0.000 1.036 82 Y CA -1.354 56.723 58.100 -0.039 0.000 1.042 82 Y CB 1.847 40.326 38.460 0.031 0.000 1.289 82 Y HN 0.393 nan 8.280 nan 0.000 0.471 83 R N 3.084 123.535 120.500 -0.081 0.000 2.515 83 R HA 0.446 4.786 4.340 0.001 0.000 0.291 83 R C -1.285 174.941 176.300 -0.122 0.000 1.046 83 R CA -0.856 55.158 56.100 -0.142 0.000 0.914 83 R CB 2.239 32.436 30.300 -0.171 0.000 1.191 83 R HN 0.787 nan 8.270 nan 0.000 0.435 84 M N 2.096 121.629 119.600 -0.112 0.000 2.238 84 M HA 0.095 4.575 4.480 0.001 0.000 0.347 84 M C 0.974 177.255 176.300 -0.031 0.000 1.173 84 M CA 0.258 55.475 55.300 -0.140 0.000 1.147 84 M CB 0.856 33.410 32.600 -0.077 0.000 1.547 84 M HN 0.605 nan 8.290 nan 0.000 0.455 85 T N -0.364 114.177 114.554 -0.021 0.000 2.868 85 T HA 0.230 4.580 4.350 0.001 0.000 0.292 85 T C -2.114 172.577 174.700 -0.015 0.000 1.028 85 T CA -1.597 60.502 62.100 -0.001 0.000 1.059 85 T CB 0.622 69.496 68.868 0.011 0.000 0.991 85 T HN 0.395 nan 8.240 nan 0.000 0.531 86 P HA -0.074 nan 4.420 nan 0.000 0.216 86 P C 1.169 178.440 177.300 -0.049 0.000 1.150 86 P CA 1.096 64.159 63.100 -0.060 0.000 0.837 86 P CB 0.029 31.703 31.700 -0.044 0.000 0.786 87 E N 0.019 120.207 120.200 -0.019 0.000 2.077 87 E HA -0.182 4.168 4.350 0.001 0.000 0.193 87 E C 1.961 178.559 176.600 -0.003 0.000 0.989 87 E CA 1.147 57.541 56.400 -0.010 0.000 0.800 87 E CB -0.854 28.847 29.700 0.002 0.000 0.746 87 E HN 0.399 nan 8.360 nan 0.000 0.452 88 E N 0.370 120.573 120.200 0.005 0.000 2.085 88 E HA -0.173 4.177 4.350 0.001 0.000 0.194 88 E C 2.083 178.691 176.600 0.013 0.000 0.994 88 E CA 1.030 57.443 56.400 0.022 0.000 0.801 88 E CB -0.175 29.552 29.700 0.045 0.000 0.743 88 E HN 0.284 nan 8.360 nan 0.000 0.453 89 I N 0.396 120.954 120.570 -0.021 0.000 2.202 89 I HA -0.241 3.930 4.170 0.001 0.000 0.242 89 I C 2.336 178.433 176.117 -0.033 0.000 1.091 89 I CA 0.722 61.996 61.300 -0.043 0.000 1.368 89 I CB -0.208 37.697 38.000 -0.159 0.000 1.058 89 I HN -0.013 nan 8.210 nan 0.000 0.410 90 V N 0.605 120.492 119.914 -0.045 0.000 2.343 90 V HA -0.230 3.890 4.120 0.001 0.000 0.247 90 V C 2.480 178.579 176.094 0.008 0.000 1.051 90 V CA 1.716 63.997 62.300 -0.032 0.000 1.036 90 V CB -0.597 31.204 31.823 -0.037 0.000 0.654 90 V HN 0.392 nan 8.190 nan 0.000 0.451 91 E N -0.090 120.122 120.200 0.020 0.000 2.152 91 E HA -0.169 4.181 4.350 0.001 0.000 0.192 91 E C 2.290 178.939 176.600 0.082 0.000 0.983 91 E CA 0.766 57.193 56.400 0.044 0.000 0.818 91 E CB -0.317 29.404 29.700 0.035 0.000 0.758 91 E HN 0.400 nan 8.360 nan 0.000 0.467 92 R N 1.272 121.824 120.500 0.086 0.000 2.075 92 R HA 0.012 4.352 4.340 0.001 0.000 0.232 92 R C 2.067 178.533 176.300 0.277 0.000 1.126 92 R CA 1.531 57.724 56.100 0.155 0.000 0.963 92 R CB -0.719 29.639 30.300 0.097 0.000 0.858 92 R HN 0.119 nan 8.270 nan 0.000 0.435 93 A N 0.563 123.470 122.820 0.146 0.000 1.883 93 A HA -0.193 4.128 4.320 0.001 0.000 0.217 93 A C 2.262 179.877 177.584 0.052 0.000 1.186 93 A CA 1.701 53.780 52.037 0.071 0.000 0.624 93 A CB -0.633 18.363 19.000 -0.006 0.000 0.822 93 A HN 0.399 nan 8.150 nan 0.000 0.444 94 R N -1.005 119.536 120.500 0.068 0.000 2.091 94 R HA -0.149 4.191 4.340 0.001 0.000 0.238 94 R C 2.062 178.434 176.300 0.120 0.000 1.136 94 R CA 1.700 57.840 56.100 0.066 0.000 0.959 94 R CB -0.413 29.923 30.300 0.059 0.000 0.856 94 R HN 0.449 nan 8.270 nan 0.000 0.437 95 L N 0.563 121.912 121.223 0.209 0.000 2.046 95 L HA -0.091 4.249 4.340 0.001 0.000 0.208 95 L C 2.260 179.320 176.870 0.315 0.000 1.077 95 L CA 2.101 57.145 54.840 0.339 0.000 0.747 95 L CB -0.600 41.697 42.059 0.397 0.000 0.896 95 L HN 0.240 nan 8.230 nan 0.000 0.432 96 A N -1.281 121.582 122.820 0.072 0.000 1.902 96 A HA -0.158 4.163 4.320 0.001 0.000 0.217 96 A C 2.243 179.672 177.584 -0.257 0.000 1.181 96 A CA 2.003 53.669 52.037 -0.618 0.000 0.623 96 A CB -1.072 17.334 19.000 -0.989 0.000 0.818 96 A HN 0.297 nan 8.150 nan 0.000 0.443 97 V N -0.097 119.755 119.914 -0.103 0.000 2.407 97 V HA -0.312 3.809 4.120 0.001 0.000 0.248 97 V C 2.564 178.669 176.094 0.018 0.000 1.055 97 V CA 2.177 64.447 62.300 -0.049 0.000 1.049 97 V CB -0.962 30.842 31.823 -0.032 0.000 0.662 97 V HN 0.640 nan 8.190 nan 0.000 0.455 98 Q N -1.046 118.805 119.800 0.086 0.000 2.170 98 Q HA -0.161 4.180 4.340 0.001 0.000 0.203 98 Q C 1.877 177.925 176.000 0.081 0.000 0.976 98 Q CA 1.571 57.435 55.803 0.102 0.000 0.858 98 Q CB -0.146 28.691 28.738 0.164 0.000 0.907 98 Q HN 0.608 nan 8.270 nan 0.000 0.433 99 F N -1.002 118.909 119.950 -0.065 0.000 2.811 99 F HA 0.166 4.693 4.527 0.000 0.000 0.301 99 F C 1.431 177.162 175.800 -0.116 0.000 1.151 99 F CA 0.890 58.839 58.000 -0.085 0.000 1.412 99 F CB 0.681 39.589 39.000 -0.152 0.000 1.113 99 F HN 0.155 nan 8.300 nan 0.000 0.579 100 G N -0.249 108.563 108.800 0.019 0.000 2.179 100 G HA2 -0.110 3.851 3.960 0.001 0.000 0.220 100 G HA3 -0.110 3.851 3.960 0.001 0.000 0.220 100 G C 0.379 175.258 174.900 -0.037 0.000 0.990 100 G CA -0.271 44.824 45.100 -0.009 0.000 0.646 100 G HN 0.566 nan 8.290 nan 0.000 0.517 101 A N 0.105 122.861 122.820 -0.107 0.000 2.520 101 A HA 0.620 4.940 4.320 0.001 0.000 0.245 101 A C 1.154 178.681 177.584 -0.094 0.000 1.072 101 A CA 1.204 53.155 52.037 -0.142 0.000 0.761 101 A CB 0.263 19.099 19.000 -0.272 0.000 1.004 101 A HN 0.433 nan 8.150 nan 0.000 0.499 102 K N 0.701 121.066 120.400 -0.058 0.000 2.354 102 K HA 0.106 4.427 4.320 0.001 0.000 0.194 102 K C -0.269 176.199 176.600 -0.221 0.000 1.038 102 K CA 0.709 56.968 56.287 -0.046 0.000 1.052 102 K CB 0.569 33.139 32.500 0.117 0.000 0.861 102 K HN 0.665 nan 8.250 nan 0.000 0.535 103 T N 1.250 115.694 114.554 -0.184 0.000 2.886 103 T HA 0.416 4.767 4.350 0.001 0.000 0.292 103 T C -0.932 173.655 174.700 -0.187 0.000 1.012 103 T CA -0.652 61.311 62.100 -0.229 0.000 0.982 103 T CB 1.872 70.655 68.868 -0.142 0.000 1.018 103 T HN -0.127 nan 8.240 nan 0.000 0.451 104 I N 3.264 123.716 120.570 -0.196 0.000 2.378 104 I HA 0.426 4.597 4.170 0.001 0.000 0.291 104 I C -0.195 175.854 176.117 -0.114 0.000 0.992 104 I CA -0.924 60.288 61.300 -0.147 0.000 1.154 104 I CB 1.516 39.431 38.000 -0.141 0.000 1.315 104 I HN 0.333 nan 8.210 nan 0.000 0.448 105 V N 7.268 127.137 119.914 -0.075 0.000 2.370 105 V HA 0.408 4.529 4.120 0.001 0.000 0.283 105 V C 0.183 176.260 176.094 -0.028 0.000 1.023 105 V CA -0.629 61.635 62.300 -0.059 0.000 0.857 105 V CB 1.797 33.595 31.823 -0.042 0.000 0.985 105 V HN 0.418 nan 8.190 nan 0.000 0.443 106 L N 5.394 126.599 121.223 -0.029 0.000 2.265 106 L HA 0.607 4.948 4.340 0.001 0.000 0.289 106 L C -0.128 176.809 176.870 0.111 0.000 1.033 106 L CA -0.031 54.861 54.840 0.087 0.000 0.814 106 L CB 1.243 43.303 42.059 0.002 0.000 1.203 106 L HN 0.679 nan 8.230 nan 0.000 0.423 107 Q N 2.645 122.489 119.800 0.072 0.000 2.394 107 Q HA 0.726 5.066 4.340 0.001 0.000 0.273 107 Q C -1.126 174.648 176.000 -0.376 0.000 1.089 107 Q CA -0.496 55.256 55.803 -0.084 0.000 0.812 107 Q CB 2.630 31.320 28.738 -0.080 0.000 1.353 107 Q HN 0.774 nan 8.270 nan 0.000 0.438 108 S N 0.744 116.267 115.700 -0.294 0.000 2.615 108 S HA 0.739 5.209 4.470 0.001 0.000 0.269 108 S C -0.092 174.488 174.600 -0.033 0.000 1.161 108 S CA -0.554 57.410 58.200 -0.393 0.000 0.817 108 S CB 0.783 63.388 63.200 -0.991 0.000 1.131 108 S HN 0.789 nan 8.310 nan 0.000 0.467 109 G N -0.150 108.634 108.800 -0.026 0.000 2.699 109 G HA2 0.358 4.319 3.960 0.001 0.000 0.246 109 G HA3 0.358 4.319 3.960 0.001 0.000 0.246 109 G C -0.442 174.522 174.900 0.106 0.000 1.219 109 G CA -0.615 44.487 45.100 0.003 0.000 0.866 109 G HN 0.788 nan 8.290 nan 0.000 0.572 110 E N 0.688 120.982 120.200 0.156 0.000 1.775 110 E HA 0.022 4.372 4.350 0.001 0.000 0.266 110 E C -0.754 176.074 176.600 0.380 0.000 1.191 110 E CA -0.061 56.550 56.400 0.352 0.000 1.048 110 E CB 0.407 30.156 29.700 0.082 0.000 1.081 110 E HN 0.317 nan 8.360 nan 0.000 0.434 111 D N 3.487 124.118 120.400 0.386 0.000 2.412 111 D HA 0.134 4.775 4.640 0.001 0.000 0.224 111 D C -1.817 174.684 176.300 0.336 0.000 1.093 111 D CA -2.636 51.525 54.000 0.268 0.000 0.850 111 D CB 1.465 42.344 40.800 0.132 0.000 1.046 111 D HN 0.045 nan 8.370 nan 0.000 0.507 112 P HA -0.126 nan 4.420 nan 0.000 0.219 112 P C 0.280 177.674 177.300 0.156 0.000 1.146 112 P CA 0.686 63.971 63.100 0.309 0.000 0.808 112 P CB -0.121 31.757 31.700 0.298 0.000 0.779 116 P HA 0.166 nan 4.420 nan 0.000 0.245 116 P C 0.349 177.645 177.300 -0.008 0.000 1.199 116 P CA 0.716 63.588 63.100 -0.379 0.000 0.807 116 P CB 0.735 31.884 31.700 -0.918 0.000 1.002 117 D N 0.153 120.462 120.400 -0.152 0.000 2.149 117 D HA -0.070 4.570 4.640 0.001 0.000 0.201 117 D C 2.077 178.330 176.300 -0.078 0.000 0.972 117 D CA 0.842 54.789 54.000 -0.089 0.000 0.835 117 D CB -0.443 40.284 40.800 -0.121 0.000 0.966 117 D HN -0.032 nan 8.370 nan 0.000 0.476 118 V N 1.650 121.482 119.914 -0.136 0.000 2.358 118 V HA -0.195 3.925 4.120 0.001 0.000 0.246 118 V C 2.449 178.448 176.094 -0.159 0.000 1.047 118 V CA 0.871 63.084 62.300 -0.144 0.000 1.035 118 V CB -0.235 31.482 31.823 -0.177 0.000 0.658 118 V HN 0.161 nan 8.190 nan 0.000 0.452 119 I N 0.451 120.910 120.570 -0.184 0.000 2.163 119 I HA -0.216 3.955 4.170 0.001 0.000 0.243 119 I C 2.612 178.605 176.117 -0.206 0.000 1.085 119 I CA 1.740 62.843 61.300 -0.328 0.000 1.347 119 I CB -1.497 36.120 38.000 -0.640 0.000 1.044 119 I HN 0.297 nan 8.210 nan 0.000 0.408 120 S N 0.756 116.463 115.700 0.012 0.000 2.370 120 S HA -0.199 4.271 4.470 0.001 0.000 0.226 120 S C 1.609 176.206 174.600 -0.006 0.000 1.033 120 S CA 1.545 59.801 58.200 0.093 0.000 1.011 120 S CB -0.298 62.997 63.200 0.158 0.000 0.852 120 S HN 0.452 nan 8.310 nan 0.000 0.457 121 D N 1.235 121.611 120.400 -0.040 0.000 2.117 121 D HA -0.035 4.606 4.640 0.001 0.000 0.197 121 D C 1.871 178.127 176.300 -0.074 0.000 0.987 121 D CA 0.871 54.841 54.000 -0.050 0.000 0.829 121 D CB -0.372 40.393 40.800 -0.058 0.000 0.961 121 D HN 0.363 nan 8.370 nan 0.000 0.460 122 I N 0.462 120.959 120.570 -0.122 0.000 2.179 122 I HA -0.220 3.951 4.170 0.001 0.000 0.242 122 I C 2.471 178.509 176.117 -0.132 0.000 1.088 122 I CA 0.554 61.764 61.300 -0.151 0.000 1.357 122 I CB -0.149 37.702 38.000 -0.249 0.000 1.051 122 I HN -0.125 nan 8.210 nan 0.000 0.409 123 V N 0.972 120.805 119.914 -0.135 0.000 2.332 123 V HA -0.313 3.808 4.120 0.001 0.000 0.248 123 V C 2.433 178.492 176.094 -0.058 0.000 1.055 123 V CA 1.899 64.139 62.300 -0.101 0.000 1.038 123 V CB -0.703 31.077 31.823 -0.072 0.000 0.651 123 V HN 0.392 nan 8.190 nan 0.000 0.450 124 K N -0.413 119.965 120.400 -0.036 0.000 2.063 124 K HA -0.191 4.130 4.320 0.001 0.000 0.208 124 K C 2.212 178.797 176.600 -0.025 0.000 1.048 124 K CA 1.525 57.801 56.287 -0.018 0.000 0.928 124 K CB -0.215 32.281 32.500 -0.007 0.000 0.713 124 K HN 0.410 nan 8.250 nan 0.000 0.442 125 E N 0.786 120.963 120.200 -0.038 0.000 2.106 125 E HA -0.134 4.216 4.350 0.001 0.000 0.192 125 E C 2.059 178.637 176.600 -0.037 0.000 0.984 125 E CA 1.031 57.412 56.400 -0.033 0.000 0.806 125 E CB -0.154 29.523 29.700 -0.038 0.000 0.750 125 E HN 0.379 nan 8.360 nan 0.000 0.458 126 I N 1.025 121.560 120.570 -0.058 0.000 2.353 126 I HA -0.199 3.971 4.170 0.001 0.000 0.248 126 I C 2.158 178.233 176.117 -0.069 0.000 1.119 126 I CA 0.775 62.034 61.300 -0.069 0.000 1.417 126 I CB -0.156 37.785 38.000 -0.097 0.000 1.078 126 I HN -0.075 nan 8.210 nan 0.000 0.421 127 K N 1.385 121.748 120.400 -0.061 0.000 2.209 127 K HA -0.153 4.167 4.320 0.001 0.000 0.204 127 K C 1.863 178.463 176.600 -0.001 0.000 1.048 127 K CA 1.138 57.398 56.287 -0.044 0.000 0.940 127 K CB -0.306 32.182 32.500 -0.020 0.000 0.729 127 K HN 0.384 nan 8.250 nan 0.000 0.451 128 K N 0.172 120.573 120.400 0.000 0.000 2.281 128 K HA -0.005 4.316 4.320 0.001 0.000 0.203 128 K C 1.794 178.409 176.600 0.024 0.000 1.046 128 K CA 0.877 57.174 56.287 0.017 0.000 0.938 128 K CB -0.052 32.453 32.500 0.009 0.000 0.737 128 K HN 0.130 nan 8.250 nan 0.000 0.458 129 M N -0.345 119.260 119.600 0.008 0.000 2.561 129 M HA 0.075 4.556 4.480 0.001 0.000 0.238 129 M C 0.521 176.846 176.300 0.042 0.000 1.131 129 M CA 0.357 55.667 55.300 0.016 0.000 1.046 129 M CB 0.639 33.235 32.600 -0.007 0.000 1.532 129 M HN 0.369 nan 8.290 nan 0.000 0.497 130 G N 1.784 110.629 108.800 0.076 0.000 2.182 130 G HA2 -0.182 3.778 3.960 0.001 0.000 0.248 130 G HA3 -0.182 3.778 3.960 0.001 0.000 0.248 130 G C -0.123 174.938 174.900 0.267 0.000 1.042 130 G CA 0.228 45.455 45.100 0.211 0.000 0.775 130 G HN 0.499 nan 8.290 nan 0.000 0.501 131 V N -3.478 116.363 119.914 -0.120 0.000 3.113 131 V HA 0.992 5.113 4.120 0.001 0.000 0.316 131 V C 0.601 175.917 176.094 -1.297 0.000 1.125 131 V CA -0.752 61.172 62.300 -0.626 0.000 1.026 131 V CB 1.672 33.279 31.823 -0.360 0.000 1.080 131 V HN 1.774 nan 8.190 nan 0.000 0.444 132 A N 1.342 123.135 122.820 -1.712 0.000 2.371 132 A HA 0.702 5.023 4.320 0.001 0.000 0.257 132 A C -0.229 177.039 177.584 -0.526 0.000 1.089 132 A CA -0.353 51.002 52.037 -1.137 0.000 0.794 132 A CB 0.553 19.116 19.000 -0.728 0.000 1.029 132 A HN 1.344 nan 8.150 nan 0.000 0.488 133 V N 2.309 122.030 119.914 -0.322 0.000 2.448 133 V HA 0.495 4.615 4.120 0.001 0.000 0.295 133 V C 0.068 176.110 176.094 -0.087 0.000 1.025 133 V CA -0.312 61.880 62.300 -0.181 0.000 0.859 133 V CB 1.733 33.472 31.823 -0.140 0.000 0.988 133 V HN 0.956 nan 8.190 nan 0.000 0.431 134 T N 6.428 120.931 114.554 -0.084 0.000 2.807 134 T HA 0.680 5.030 4.350 0.001 0.000 0.279 134 T C -0.450 174.179 174.700 -0.118 0.000 0.993 134 T CA -0.348 61.720 62.100 -0.054 0.000 0.970 134 T CB 1.158 69.992 68.868 -0.056 0.000 0.950 134 T HN 0.338 nan 8.240 nan 0.000 0.441 135 L N 1.994 123.098 121.223 -0.199 0.000 2.325 135 L HA 0.720 5.060 4.340 0.001 0.000 0.278 135 L C 0.363 176.793 176.870 -0.734 0.000 1.023 135 L CA -0.758 53.842 54.840 -0.401 0.000 0.811 135 L CB 1.931 43.762 42.059 -0.381 0.000 1.249 135 L HN 0.593 nan 8.230 nan 0.000 0.431 136 S N 2.997 118.406 115.700 -0.484 0.000 2.293 136 S HA 0.450 4.920 4.470 0.001 0.000 0.154 136 S C 0.064 174.605 174.600 -0.097 0.000 1.602 136 S CA -0.471 57.507 58.200 -0.369 0.000 1.260 136 S CB 0.146 63.254 63.200 -0.154 0.000 1.270 136 S HN 0.607 nan 8.310 nan 0.000 0.416 137 L N 2.414 123.667 121.223 0.049 0.000 2.766 137 L HA 0.495 4.835 4.340 0.001 0.000 0.242 137 L C 1.301 178.570 176.870 0.665 0.000 1.136 137 L CA 0.038 55.104 54.840 0.376 0.000 0.933 137 L CB -0.148 42.143 42.059 0.387 0.000 1.241 137 L HN 0.767 nan 8.230 nan 0.000 0.522 138 G N 1.286 110.422 108.800 0.560 0.000 2.527 138 G HA2 -0.212 3.749 3.960 0.001 0.000 0.227 138 G HA3 -0.212 3.749 3.960 0.001 0.000 0.227 138 G C -0.527 174.608 174.900 0.391 0.000 1.291 138 G CA -0.618 44.712 45.100 0.383 0.000 0.904 138 G HN 0.261 nan 8.290 nan 0.000 0.577 139 E N -0.156 120.008 120.200 -0.061 0.000 2.167 139 E HA 0.532 4.883 4.350 0.001 0.000 0.284 139 E C -0.783 175.405 176.600 -0.687 0.000 1.016 139 E CA -0.092 56.205 56.400 -0.172 0.000 0.817 139 E CB 0.886 30.470 29.700 -0.194 0.000 1.080 139 E HN 0.444 nan 8.360 nan 0.000 0.397 140 W N 2.486 123.673 121.300 -0.189 0.000 3.062 140 W HA 0.327 4.987 4.660 0.001 0.000 0.336 140 W C -2.297 173.718 176.519 -0.839 0.000 1.224 140 W CA -2.045 55.022 57.345 -0.462 0.000 1.159 140 W CB 0.392 29.704 29.460 -0.247 0.000 1.454 140 W HN 0.365 nan 8.180 nan 0.000 0.569 141 P HA 0.042 nan 4.420 nan 0.000 0.268 141 P C 0.910 177.855 177.300 -0.591 0.000 1.208 141 P CA -0.072 62.679 63.100 -0.581 0.000 0.777 141 P CB 0.712 32.032 31.700 -0.633 0.000 0.875 142 R N 1.652 121.946 120.500 -0.342 0.000 2.119 142 R HA -0.229 4.112 4.340 0.001 0.000 0.246 142 R C 1.708 177.936 176.300 -0.121 0.000 1.146 142 R CA 2.152 58.154 56.100 -0.163 0.000 0.962 142 R CB -0.344 29.923 30.300 -0.054 0.000 0.863 142 R HN 0.380 nan 8.270 nan 0.000 0.442 143 E N -0.492 119.629 120.200 -0.130 0.000 2.160 143 E HA -0.191 4.159 4.350 0.001 0.000 0.195 143 E C 1.808 178.380 176.600 -0.046 0.000 0.991 143 E CA 1.477 57.851 56.400 -0.045 0.000 0.810 143 E CB -0.495 29.206 29.700 0.001 0.000 0.742 143 E HN 0.554 nan 8.360 nan 0.000 0.466 144 Y N -0.625 119.394 120.300 -0.469 0.000 2.184 144 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 144 Y C 2.241 177.525 175.900 -1.026 0.000 1.129 144 Y CA 0.264 57.816 58.100 -0.914 0.000 1.144 144 Y CB -1.118 36.689 38.460 -1.088 0.000 0.995 144 Y HN 0.238 nan 8.280 nan 0.000 0.513 145 Y N 0.530 120.598 120.300 -0.387 0.000 2.207 145 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 145 Y C 2.349 178.331 175.900 0.137 0.000 1.156 145 Y CA 0.836 58.910 58.100 -0.043 0.000 1.182 145 Y CB -1.060 37.391 38.460 -0.014 0.000 0.979 145 Y HN 0.272 nan 8.280 nan 0.000 0.521 146 E N 0.107 120.409 120.200 0.171 0.000 2.051 146 E HA -0.205 4.146 4.350 0.001 0.000 0.192 146 E C 2.123 178.766 176.600 0.072 0.000 0.991 146 E CA 1.333 57.804 56.400 0.119 0.000 0.799 146 E CB -0.135 29.598 29.700 0.055 0.000 0.748 146 E HN 0.433 nan 8.360 nan 0.000 0.449 147 K N -0.082 120.295 120.400 -0.039 0.000 2.097 147 K HA -0.148 4.173 4.320 0.001 0.000 0.206 147 K C 1.911 178.597 176.600 0.143 0.000 1.049 147 K CA 1.207 57.475 56.287 -0.032 0.000 0.933 147 K CB -0.073 32.327 32.500 -0.168 0.000 0.717 147 K HN 0.233 nan 8.250 nan 0.000 0.442 148 W N 1.515 122.920 121.300 0.175 0.000 2.402 148 W HA -0.055 4.605 4.660 -0.000 0.000 0.286 148 W C 2.089 178.696 176.519 0.147 0.000 1.221 148 W CA 0.511 57.971 57.345 0.191 0.000 1.257 148 W CB -0.679 28.980 29.460 0.331 0.000 1.120 148 W HN 0.042 nan 8.180 nan 0.000 0.551 149 K N 1.137 121.722 120.400 0.308 0.000 2.025 149 K HA -0.158 4.162 4.320 0.001 0.000 0.207 149 K C 1.735 178.346 176.600 0.017 0.000 1.049 149 K CA 1.740 58.013 56.287 -0.024 0.000 0.933 149 K CB -0.393 32.000 32.500 -0.177 0.000 0.714 149 K HN 0.039 nan 8.250 nan 0.000 0.438 150 E N -0.473 119.763 120.200 0.060 0.000 2.153 150 E HA -0.154 4.196 4.350 0.001 0.000 0.194 150 E C 1.737 178.371 176.600 0.057 0.000 0.988 150 E CA 1.022 57.449 56.400 0.045 0.000 0.811 150 E CB -0.147 29.578 29.700 0.041 0.000 0.746 150 E HN 0.432 nan 8.360 nan 0.000 0.466 151 A N 0.056 122.935 122.820 0.098 0.000 2.119 151 A HA 0.100 4.420 4.320 0.001 0.000 0.217 151 A C 1.829 179.448 177.584 0.059 0.000 1.153 151 A CA 1.237 53.326 52.037 0.087 0.000 0.692 151 A CB -0.168 18.913 19.000 0.136 0.000 0.799 151 A HN 0.383 nan 8.150 nan 0.000 0.458 152 G N -2.800 106.033 108.800 0.055 0.000 2.205 152 G HA2 0.226 4.186 3.960 0.001 0.000 0.180 152 G HA3 0.226 4.186 3.960 0.001 0.000 0.180 152 G C 0.345 175.257 174.900 0.020 0.000 1.004 152 G CA 0.034 45.152 45.100 0.030 0.000 0.670 152 G HN 1.447 nan 8.290 nan 0.000 0.496 153 A N 0.373 123.225 122.820 0.054 0.000 2.540 153 A HA 0.505 4.825 4.320 0.001 0.000 0.239 153 A C 1.108 178.704 177.584 0.020 0.000 1.061 153 A CA 1.107 53.195 52.037 0.086 0.000 0.758 153 A CB 0.269 19.444 19.000 0.291 0.000 0.991 153 A HN 0.249 nan 8.150 nan 0.000 0.502 154 D N 1.096 121.531 120.400 0.059 0.000 2.323 154 D HA 0.067 4.708 4.640 0.001 0.000 0.218 154 D C 0.448 176.864 176.300 0.192 0.000 0.973 154 D CA 0.915 54.958 54.000 0.071 0.000 0.890 154 D CB 0.340 41.172 40.800 0.054 0.000 1.011 154 D HN 0.646 nan 8.370 nan 0.000 0.499 155 R N -0.664 120.009 120.500 0.288 0.000 2.808 155 R HA 0.535 4.875 4.340 0.001 0.000 0.272 155 R C -1.514 174.999 176.300 0.355 0.000 0.995 155 R CA -0.765 55.535 56.100 0.332 0.000 0.917 155 R CB 2.057 32.448 30.300 0.152 0.000 1.217 155 R HN -0.055 nan 8.270 nan 0.000 0.471 156 Y N 1.176 121.528 120.300 0.087 0.000 2.396 156 Y HA 0.393 4.944 4.550 0.000 0.000 0.332 156 Y C -1.294 174.568 175.900 -0.063 0.000 1.034 156 Y CA -0.826 57.212 58.100 -0.104 0.000 1.057 156 Y CB 1.616 39.763 38.460 -0.521 0.000 1.220 156 Y HN 0.387 nan 8.280 nan 0.000 0.440 157 L N 7.104 128.281 121.223 -0.078 0.000 2.272 157 L HA 0.508 4.849 4.340 0.001 0.000 0.289 157 L C -1.121 175.826 176.870 0.127 0.000 1.032 157 L CA -0.836 54.017 54.840 0.021 0.000 0.810 157 L CB 1.389 43.427 42.059 -0.035 0.000 1.205 157 L HN 0.515 nan 8.230 nan 0.000 0.422 158 L N 4.631 125.942 121.223 0.148 0.000 2.492 158 L HA 0.357 4.698 4.340 0.001 0.000 0.259 158 L C -0.093 176.820 176.870 0.072 0.000 1.229 158 L CA -0.066 54.874 54.840 0.166 0.000 0.903 158 L CB 0.667 42.852 42.059 0.210 0.000 1.114 158 L HN 0.477 nan 8.230 nan 0.000 0.494 159 R N 2.134 122.662 120.500 0.048 0.000 2.585 159 R HA 0.078 4.418 4.340 0.001 0.000 0.275 159 R C 1.180 177.502 176.300 0.036 0.000 1.018 159 R CA 0.434 56.531 56.100 -0.006 0.000 1.072 159 R CB 0.345 30.616 30.300 -0.048 0.000 0.953 159 R HN 0.641 nan 8.270 nan 0.000 0.419 160 H N 2.573 121.662 119.070 0.032 0.000 2.547 160 H HA -0.032 4.524 4.556 0.001 0.000 0.272 160 H C -0.023 175.406 175.328 0.168 0.000 0.989 160 H CA 0.803 56.910 56.048 0.099 0.000 1.214 160 H CB 0.353 30.150 29.762 0.057 0.000 1.389 160 H HN 0.721 nan 8.280 nan 0.000 0.577 161 E N 0.238 120.226 120.200 -0.352 0.000 4.458 161 E HA -0.220 4.130 4.350 0.001 0.000 0.172 161 E C 0.437 176.862 176.600 -0.293 0.000 1.192 161 E CA 1.998 58.224 56.400 -0.291 0.000 2.456 161 E CB -1.598 27.977 29.700 -0.208 0.000 1.755 161 E HN 0.538 nan 8.360 nan 0.000 0.473 162 T N -1.392 113.126 114.554 -0.060 0.000 3.193 162 T HA 0.657 5.007 4.350 0.001 0.000 0.332 162 T C -0.281 174.520 174.700 0.168 0.000 1.208 162 T CA 0.416 62.525 62.100 0.015 0.000 1.080 162 T CB 1.650 70.491 68.868 -0.044 0.000 1.180 162 T HN 0.339 nan 8.240 nan 0.000 0.469 163 A N 3.786 126.601 122.820 -0.008 0.000 2.251 163 A HA 0.260 4.580 4.320 0.001 0.000 0.209 163 A C 1.020 178.198 177.584 -0.676 0.000 1.187 163 A CA -0.047 51.680 52.037 -0.517 0.000 0.823 163 A CB -0.309 18.423 19.000 -0.447 0.000 0.846 163 A HN 0.699 nan 8.150 nan 0.000 0.486 164 N N 0.764 119.275 118.700 -0.315 0.000 2.401 164 N HA 0.169 4.910 4.740 0.001 0.000 0.255 164 N C -2.186 173.203 175.510 -0.202 0.000 1.110 164 N CA -1.749 51.157 53.050 -0.240 0.000 0.949 164 N CB 1.348 39.766 38.487 -0.116 0.000 1.110 164 N HN -0.044 nan 8.380 nan 0.000 0.490 165 P HA -0.084 nan 4.420 nan 0.000 0.220 165 P C 1.407 178.720 177.300 0.020 0.000 1.148 165 P CA 0.539 63.586 63.100 -0.089 0.000 0.803 165 P CB 0.517 32.177 31.700 -0.067 0.000 0.782 166 V N -0.434 119.474 119.914 -0.011 0.000 2.323 166 V HA -0.184 3.936 4.120 0.001 0.000 0.244 166 V C 2.339 178.445 176.094 0.020 0.000 1.041 166 V CA 1.404 63.708 62.300 0.007 0.000 1.025 166 V CB -1.165 30.651 31.823 -0.012 0.000 0.656 166 V HN 0.049 nan 8.190 nan 0.000 0.451 167 L N -0.471 120.756 121.223 0.005 0.000 2.083 167 L HA -0.171 4.169 4.340 0.001 0.000 0.209 167 L C 2.477 179.367 176.870 0.034 0.000 1.083 167 L CA 2.004 56.842 54.840 -0.002 0.000 0.752 167 L CB -0.993 41.045 42.059 -0.034 0.000 0.899 167 L HN 0.414 nan 8.230 nan 0.000 0.433 168 H N -0.389 118.674 119.070 -0.011 0.000 2.321 168 H HA -0.193 4.364 4.556 0.001 0.000 0.300 168 H C 2.322 177.677 175.328 0.045 0.000 1.087 168 H CA 2.004 58.076 56.048 0.041 0.000 1.319 168 H CB 0.260 30.080 29.762 0.096 0.000 1.379 168 H HN 0.199 nan 8.280 nan 0.000 0.501 169 R N 1.325 121.952 120.500 0.211 0.000 2.092 169 R HA -0.059 4.281 4.340 0.001 0.000 0.231 169 R C 2.374 178.706 176.300 0.053 0.000 1.119 169 R CA 1.473 57.651 56.100 0.131 0.000 0.970 169 R CB -0.137 30.217 30.300 0.089 0.000 0.864 169 R HN 0.237 nan 8.270 nan 0.000 0.440 170 K N -0.156 120.262 120.400 0.029 0.000 2.057 170 K HA -0.061 4.260 4.320 0.001 0.000 0.207 170 K C 1.897 178.484 176.600 -0.022 0.000 1.049 170 K CA 1.672 57.957 56.287 -0.002 0.000 0.931 170 K CB -0.159 32.335 32.500 -0.010 0.000 0.714 170 K HN 0.183 nan 8.250 nan 0.000 0.440 171 L N 0.229 121.439 121.223 -0.023 0.000 2.313 171 L HA -0.037 4.304 4.340 0.001 0.000 0.214 171 L C 0.611 177.423 176.870 -0.097 0.000 1.119 171 L CA 0.654 55.475 54.840 -0.032 0.000 0.809 171 L CB 0.050 42.139 42.059 0.050 0.000 0.933 171 L HN 0.047 nan 8.230 nan 0.000 0.449 172 R N 0.281 120.740 120.500 -0.069 0.000 2.629 172 R HA 0.194 4.535 4.340 0.001 0.000 0.277 172 R C -1.966 174.321 176.300 -0.022 0.000 1.637 172 R CA -1.182 54.871 56.100 -0.078 0.000 1.663 172 R CB 0.708 30.969 30.300 -0.065 0.000 1.228 172 R HN -0.065 nan 8.270 nan 0.000 0.632 173 P HA -0.096 nan 4.420 nan 0.000 0.234 173 P C -0.072 177.212 177.300 -0.027 0.000 1.167 173 P CA 0.873 63.956 63.100 -0.029 0.000 0.763 173 P CB 0.413 32.086 31.700 -0.044 0.000 0.835 174 D N -0.986 119.391 120.400 -0.039 0.000 2.349 174 D HA 0.023 4.664 4.640 0.001 0.000 0.215 174 D C 1.128 177.407 176.300 -0.034 0.000 1.016 174 D CA 0.875 54.848 54.000 -0.046 0.000 0.870 174 D CB 0.680 41.438 40.800 -0.070 0.000 0.917 174 D HN 0.239 nan 8.370 nan 0.000 0.524 175 T N -1.080 113.473 114.554 -0.000 0.000 2.606 175 T HA 0.403 4.754 4.350 0.001 0.000 0.280 175 T C -1.631 173.111 174.700 0.070 0.000 1.074 175 T CA -0.236 61.872 62.100 0.014 0.000 1.140 175 T CB 1.344 70.216 68.868 0.007 0.000 1.631 175 T HN 0.096 nan 8.240 nan 0.000 0.464 176 S N -0.593 115.150 115.700 0.073 0.000 2.587 176 S HA 0.477 4.947 4.470 0.001 0.000 0.269 176 S C 0.147 174.623 174.600 -0.206 0.000 1.154 176 S CA -0.416 57.810 58.200 0.043 0.000 0.824 176 S CB 0.739 63.941 63.200 0.004 0.000 1.118 176 S HN 0.693 nan 8.310 nan 0.000 0.462 177 F N 1.561 121.161 119.950 -0.583 0.000 2.134 177 F HA 0.003 4.531 4.527 0.001 0.000 0.299 177 F C 2.325 177.933 175.800 -0.320 0.000 1.097 177 F CA 2.284 59.812 58.000 -0.788 0.000 1.264 177 F CB -0.245 38.422 39.000 -0.556 0.000 1.001 177 F HN 0.969 nan 8.300 nan 0.000 0.479 178 E N 0.273 120.347 120.200 -0.210 0.000 2.058 178 E HA -0.291 4.060 4.350 0.001 0.000 0.194 178 E C 1.937 178.395 176.600 -0.237 0.000 0.997 178 E CA 1.938 58.217 56.400 -0.203 0.000 0.801 178 E CB -0.451 29.223 29.700 -0.043 0.000 0.746 178 E HN 0.660 nan 8.360 nan 0.000 0.450 179 N N -0.327 118.265 118.700 -0.180 0.000 2.084 179 N HA -0.197 4.544 4.740 0.001 0.000 0.190 179 N C 2.071 177.482 175.510 -0.165 0.000 1.030 179 N CA 0.967 53.933 53.050 -0.140 0.000 0.849 179 N CB -0.112 38.317 38.487 -0.096 0.000 1.012 179 N HN -0.018 nan 8.380 nan 0.000 0.423 180 R N 1.262 121.626 120.500 -0.227 0.000 2.083 180 R HA -0.077 4.264 4.340 0.001 0.000 0.237 180 R C 2.059 178.228 176.300 -0.218 0.000 1.137 180 R CA 0.973 56.969 56.100 -0.173 0.000 0.951 180 R CB -0.785 29.423 30.300 -0.153 0.000 0.851 180 R HN 0.197 nan 8.270 nan 0.000 0.434 181 L N 0.839 121.788 121.223 -0.456 0.000 2.046 181 L HA -0.057 4.283 4.340 0.001 0.000 0.208 181 L C 0.220 176.990 176.870 -0.166 0.000 1.077 181 L CA 1.521 56.157 54.840 -0.340 0.000 0.747 181 L CB -0.829 40.906 42.059 -0.541 0.000 0.896 181 L HN 0.174 nan 8.230 nan 0.000 0.432 185 L N 0.358 121.583 121.223 0.003 0.000 2.083 185 L HA -0.138 4.202 4.340 0.001 0.000 0.209 185 L C 2.309 179.196 176.870 0.030 0.000 1.083 185 L CA 1.986 56.830 54.840 0.006 0.000 0.752 185 L CB -0.687 41.366 42.059 -0.010 0.000 0.899 185 L HN 0.296 nan 8.230 nan 0.000 0.433 186 T N 0.315 114.890 114.554 0.035 0.000 2.708 186 T HA -0.139 4.211 4.350 0.001 0.000 0.266 186 T C 1.995 176.740 174.700 0.074 0.000 1.037 186 T CA 1.175 63.318 62.100 0.071 0.000 1.146 186 T CB -0.250 68.691 68.868 0.120 0.000 0.865 186 T HN 0.169 nan 8.240 nan 0.000 0.435 187 L N 0.775 121.975 121.223 -0.038 0.000 2.042 187 L HA -0.181 4.160 4.340 0.001 0.000 0.210 187 L C 2.947 179.902 176.870 0.141 0.000 1.076 187 L CA 1.289 56.064 54.840 -0.107 0.000 0.749 187 L CB -0.542 41.248 42.059 -0.449 0.000 0.893 187 L HN 0.104 nan 8.230 nan 0.000 0.432 188 K N -0.487 119.974 120.400 0.101 0.000 2.057 188 K HA -0.227 4.094 4.320 0.001 0.000 0.207 188 K C 1.940 178.607 176.600 0.113 0.000 1.049 188 K CA 1.508 57.868 56.287 0.122 0.000 0.931 188 K CB -0.442 32.106 32.500 0.080 0.000 0.714 188 K HN 0.508 nan 8.250 nan 0.000 0.440 189 E N 0.288 120.544 120.200 0.093 0.000 2.153 189 E HA -0.116 4.234 4.350 0.001 0.000 0.194 189 E C 1.803 178.459 176.600 0.094 0.000 0.988 189 E CA 1.087 57.534 56.400 0.078 0.000 0.811 189 E CB -0.084 29.655 29.700 0.064 0.000 0.746 189 E HN 0.344 nan 8.360 nan 0.000 0.466 190 L N -0.708 120.600 121.223 0.142 0.000 2.552 190 L HA 0.085 4.426 4.340 0.001 0.000 0.227 190 L C 1.480 178.398 176.870 0.080 0.000 1.146 190 L CA 0.606 55.532 54.840 0.142 0.000 0.858 190 L CB 0.124 42.336 42.059 0.254 0.000 0.969 190 L HN 0.465 nan 8.230 nan 0.000 0.451 191 G N -1.698 107.166 108.800 0.108 0.000 2.159 191 G HA2 -0.291 3.670 3.960 0.001 0.000 0.227 191 G HA3 -0.291 3.670 3.960 0.001 0.000 0.227 191 G C 0.006 174.945 174.900 0.065 0.000 0.986 191 G CA -0.586 44.550 45.100 0.059 0.000 0.651 191 G HN 0.202 nan 8.290 nan 0.000 0.523 192 Y N 1.280 121.627 120.300 0.079 0.000 2.480 192 Y HA 0.374 4.925 4.550 0.003 0.000 0.338 192 Y C 1.265 177.225 175.900 0.101 0.000 1.220 192 Y CA 0.142 58.301 58.100 0.099 0.000 1.430 192 Y CB 0.524 39.045 38.460 0.103 0.000 1.311 192 Y HN 0.214 nan 8.280 nan 0.000 0.575 193 E N 1.695 122.058 120.200 0.271 0.000 2.299 193 E HA 0.096 4.447 4.350 0.001 0.000 0.272 193 E C -0.757 175.988 176.600 0.242 0.000 1.043 193 E CA 0.095 56.624 56.400 0.215 0.000 0.895 193 E CB 0.487 30.285 29.700 0.163 0.000 1.011 193 E HN 0.514 nan 8.360 nan 0.000 0.432 194 T N 2.028 116.718 114.554 0.228 0.000 2.807 194 T HA 0.491 4.841 4.350 0.001 0.000 0.279 194 T C -0.032 174.796 174.700 0.213 0.000 0.993 194 T CA -0.813 61.422 62.100 0.224 0.000 0.970 194 T CB 1.616 70.633 68.868 0.248 0.000 0.950 194 T HN 0.495 nan 8.240 nan 0.000 0.441 195 G N 0.960 109.827 108.800 0.112 0.000 2.416 195 G HA2 0.698 4.659 3.960 0.001 0.000 0.324 195 G HA3 0.698 4.659 3.960 0.001 0.000 0.324 195 G C -0.393 174.422 174.900 -0.142 0.000 1.194 195 G CA -0.542 44.571 45.100 0.022 0.000 0.922 195 G HN 0.933 nan 8.290 nan 0.000 0.467 196 A N 1.110 123.722 122.820 -0.347 0.000 3.509 196 A HA 1.086 5.407 4.320 0.001 0.000 0.188 196 A C 0.577 178.112 177.584 -0.083 0.000 1.116 196 A CA -0.076 51.734 52.037 -0.377 0.000 0.859 196 A CB 1.006 19.339 19.000 -1.112 0.000 1.471 196 A HN 2.514 nan 8.150 nan 0.000 0.606 197 G N -2.493 106.362 108.800 0.091 0.000 2.371 197 G HA2 0.560 4.520 3.960 0.001 0.000 0.663 197 G HA3 0.560 4.520 3.960 0.001 0.000 0.663 197 G C -0.520 174.195 174.900 -0.309 0.000 1.311 197 G CA 0.357 45.455 45.100 -0.003 0.000 0.985 197 G HN 2.325 nan 8.290 nan 0.000 0.566 198 S N -1.379 114.174 115.700 -0.246 0.000 2.625 198 S HA 0.811 5.281 4.470 0.001 0.000 0.271 198 S C -0.470 174.016 174.600 -0.190 0.000 1.161 198 S CA -0.805 57.191 58.200 -0.340 0.000 0.820 198 S CB 1.796 64.781 63.200 -0.358 0.000 1.137 198 S HN 0.922 nan 8.310 nan 0.000 0.470 199 M N 1.452 120.929 119.600 -0.206 0.000 2.409 199 M HA 0.575 5.056 4.480 0.001 0.000 0.329 199 M C -1.142 175.098 176.300 -0.099 0.000 1.180 199 M CA -0.756 54.457 55.300 -0.145 0.000 1.053 199 M CB 1.754 34.241 32.600 -0.188 0.000 1.586 199 M HN 0.539 nan 8.290 nan 0.000 0.461 200 V N 1.340 121.227 119.914 -0.045 0.000 2.495 200 V HA 0.653 4.774 4.120 0.001 0.000 0.298 200 V C 0.606 176.717 176.094 0.028 0.000 1.031 200 V CA -0.008 62.280 62.300 -0.020 0.000 0.871 200 V CB 1.297 33.108 31.823 -0.020 0.000 0.988 200 V HN 1.115 nan 8.190 nan 0.000 0.432 201 G N 4.216 113.027 108.800 0.018 0.000 2.131 201 G HA2 -0.180 3.780 3.960 0.001 0.000 0.223 201 G HA3 -0.180 3.780 3.960 0.001 0.000 0.223 201 G C -0.026 174.896 174.900 0.038 0.000 0.990 201 G CA -0.150 44.987 45.100 0.060 0.000 0.671 201 G HN 0.588 nan 8.290 nan 0.000 0.521 202 L N 1.103 122.256 121.223 -0.116 0.000 2.506 202 L HA 0.268 4.608 4.340 0.001 0.000 0.281 202 L C -1.378 175.325 176.870 -0.278 0.000 1.228 202 L CA -1.438 53.170 54.840 -0.387 0.000 0.850 202 L CB 0.203 42.051 42.059 -0.352 0.000 1.110 202 L HN -0.035 nan 8.230 nan 0.000 0.496 203 P HA 0.060 nan 4.420 nan 0.000 0.267 203 P C 0.697 177.923 177.300 -0.123 0.000 1.209 203 P CA 0.617 63.615 63.100 -0.171 0.000 0.763 203 P CB 0.806 32.408 31.700 -0.162 0.000 0.816 204 G N 1.640 110.397 108.800 -0.072 0.000 2.176 204 G HA2 -0.278 3.682 3.960 0.001 0.000 0.253 204 G HA3 -0.278 3.682 3.960 0.001 0.000 0.253 204 G C 0.186 175.053 174.900 -0.055 0.000 0.979 204 G CA -0.081 44.985 45.100 -0.056 0.000 0.641 204 G HN 0.668 nan 8.290 nan 0.000 0.530 205 Q N 1.391 121.150 119.800 -0.067 0.000 2.261 205 Q HA 0.568 4.908 4.340 0.001 0.000 0.252 205 Q C 0.764 176.744 176.000 -0.035 0.000 0.915 205 Q CA 0.338 56.106 55.803 -0.058 0.000 0.915 205 Q CB 0.695 29.388 28.738 -0.075 0.000 1.204 205 Q HN 0.537 nan 8.270 nan 0.000 0.421 206 T N 0.143 114.681 114.554 -0.027 0.000 2.949 206 T HA 0.349 4.699 4.350 0.001 0.000 0.287 206 T C 1.357 176.052 174.700 -0.008 0.000 1.034 206 T CA -0.932 61.159 62.100 -0.015 0.000 1.018 206 T CB 0.637 69.496 68.868 -0.015 0.000 1.135 206 T HN 0.535 nan 8.240 nan 0.000 0.532 207 I N 0.834 121.403 120.570 -0.002 0.000 2.208 207 I HA -0.136 4.035 4.170 0.001 0.000 0.245 207 I C 2.086 178.206 176.117 0.006 0.000 1.097 207 I CA 1.421 62.724 61.300 0.005 0.000 1.363 207 I CB -1.195 36.808 38.000 0.005 0.000 1.051 207 I HN 0.723 nan 8.210 nan 0.000 0.413 208 D N 0.937 121.337 120.400 0.001 0.000 2.144 208 D HA -0.184 4.457 4.640 0.001 0.000 0.199 208 D C 1.689 177.989 176.300 -0.000 0.000 0.984 208 D CA 1.161 55.161 54.000 0.001 0.000 0.834 208 D CB -0.115 40.683 40.800 -0.004 0.000 0.955 208 D HN 0.344 nan 8.370 nan 0.000 0.465 209 D N 0.588 120.982 120.400 -0.010 0.000 2.123 209 D HA -0.105 4.536 4.640 0.001 0.000 0.196 209 D C 2.423 178.727 176.300 0.006 0.000 0.992 209 D CA 0.390 54.380 54.000 -0.016 0.000 0.833 209 D CB -0.296 40.485 40.800 -0.031 0.000 0.954 209 D HN 0.265 nan 8.370 nan 0.000 0.455 210 L N 0.489 121.720 121.223 0.013 0.000 2.046 210 L HA -0.149 4.191 4.340 0.001 0.000 0.208 210 L C 2.597 179.498 176.870 0.050 0.000 1.077 210 L CA 0.629 55.488 54.840 0.032 0.000 0.747 210 L CB -0.507 41.567 42.059 0.025 0.000 0.896 210 L HN -0.051 nan 8.230 nan 0.000 0.432 211 V N -0.141 119.797 119.914 0.040 0.000 2.332 211 V HA -0.300 3.820 4.120 0.001 0.000 0.248 211 V C 2.134 178.265 176.094 0.062 0.000 1.055 211 V CA 1.950 64.278 62.300 0.048 0.000 1.038 211 V CB -0.563 31.282 31.823 0.037 0.000 0.651 211 V HN 0.428 nan 8.190 nan 0.000 0.450 212 D N -0.055 120.375 120.400 0.050 0.000 2.149 212 D HA -0.160 4.480 4.640 0.001 0.000 0.198 212 D C 1.952 178.324 176.300 0.120 0.000 0.990 212 D CA 1.306 55.341 54.000 0.058 0.000 0.839 212 D CB -0.356 40.444 40.800 0.001 0.000 0.948 212 D HN 0.436 nan 8.370 nan 0.000 0.460 213 D N 0.216 120.699 120.400 0.137 0.000 2.117 213 D HA -0.094 4.546 4.640 0.001 0.000 0.197 213 D C 2.405 178.872 176.300 0.278 0.000 0.987 213 D CA 0.425 54.586 54.000 0.268 0.000 0.829 213 D CB -0.214 40.746 40.800 0.266 0.000 0.961 213 D HN 0.247 nan 8.370 nan 0.000 0.460 214 L N 0.370 121.695 121.223 0.170 0.000 2.046 214 L HA -0.149 4.192 4.340 0.001 0.000 0.208 214 L C 2.637 179.572 176.870 0.108 0.000 1.077 214 L CA 0.707 55.618 54.840 0.119 0.000 0.747 214 L CB -0.380 41.712 42.059 0.054 0.000 0.896 214 L HN 0.027 nan 8.230 nan 0.000 0.432 215 L N -1.412 119.878 121.223 0.112 0.000 2.093 215 L HA -0.228 4.113 4.340 0.001 0.000 0.208 215 L C 2.540 179.484 176.870 0.124 0.000 1.085 215 L CA 1.074 55.968 54.840 0.089 0.000 0.755 215 L CB -0.513 41.595 42.059 0.082 0.000 0.904 215 L HN 0.177 nan 8.230 nan 0.000 0.435 216 F N 0.822 120.806 119.950 0.056 0.000 2.102 216 F HA -0.227 4.301 4.527 0.001 0.000 0.298 216 F C 2.173 178.098 175.800 0.209 0.000 1.105 216 F CA 1.548 59.620 58.000 0.120 0.000 1.239 216 F CB -0.185 38.851 39.000 0.060 0.000 0.991 216 F HN -0.134 nan 8.300 nan 0.000 0.474 217 L N 0.122 121.488 121.223 0.238 0.000 2.042 217 L HA -0.234 4.107 4.340 0.001 0.000 0.210 217 L C 2.493 179.374 176.870 0.017 0.000 1.076 217 L CA 1.759 56.745 54.840 0.244 0.000 0.749 217 L CB -0.789 41.450 42.059 0.299 0.000 0.893 217 L HN 0.096 nan 8.230 nan 0.000 0.432 218 K N 0.706 121.090 120.400 -0.028 0.000 2.057 218 K HA -0.231 4.090 4.320 0.001 0.000 0.207 218 K C 1.975 178.469 176.600 -0.177 0.000 1.049 218 K CA 1.624 57.855 56.287 -0.094 0.000 0.931 218 K CB -0.192 32.259 32.500 -0.081 0.000 0.714 218 K HN 0.314 nan 8.250 nan 0.000 0.440 219 E N -0.681 119.373 120.200 -0.243 0.000 2.070 219 E HA -0.246 4.104 4.350 0.001 0.000 0.197 219 E C 1.329 177.559 176.600 -0.617 0.000 1.004 219 E CA 1.392 57.540 56.400 -0.420 0.000 0.805 219 E CB -0.110 29.279 29.700 -0.517 0.000 0.744 219 E HN 0.519 nan 8.360 nan 0.000 0.451 220 H N -0.623 118.113 119.070 -0.556 0.000 2.553 220 H HA 0.033 4.590 4.556 0.001 0.000 0.265 220 H C 0.226 175.063 175.328 -0.819 0.000 0.964 220 H CA 0.970 56.526 56.048 -0.820 0.000 1.156 220 H CB 0.277 29.207 29.762 -1.387 0.000 1.411 220 H HN 0.280 nan 8.280 nan 0.000 0.558 221 D N 0.203 120.324 120.400 -0.466 0.000 2.699 221 D HA -0.210 4.431 4.640 0.001 0.000 0.239 221 D C -0.690 175.490 176.300 -0.201 0.000 1.136 221 D CA 0.132 53.984 54.000 -0.247 0.000 0.668 221 D CB -2.045 38.660 40.800 -0.159 0.000 1.060 221 D HN 0.124 nan 8.370 nan 0.000 0.429 222 F N 0.241 120.190 119.950 -0.000 0.000 2.553 222 F HA 0.115 4.642 4.527 0.001 0.000 0.356 222 F C 2.138 177.956 175.800 0.031 0.000 1.142 222 F CA 0.039 58.053 58.000 0.024 0.000 1.322 222 F CB 0.446 39.470 39.000 0.040 0.000 1.126 222 F HN -0.016 nan 8.300 nan 0.000 0.599 223 D N 1.400 121.953 120.400 0.254 0.000 2.183 223 D HA -0.064 4.577 4.640 0.001 0.000 0.203 223 D C 0.401 176.784 176.300 0.139 0.000 0.969 223 D CA 1.541 55.634 54.000 0.155 0.000 0.842 223 D CB 0.154 41.038 40.800 0.140 0.000 0.957 223 D HN 0.371 nan 8.370 nan 0.000 0.484 224 M N 0.019 119.717 119.600 0.163 0.000 2.518 224 M HA 0.366 4.846 4.480 0.001 0.000 0.300 224 M C -1.323 175.038 176.300 0.101 0.000 1.175 224 M CA -0.660 54.706 55.300 0.111 0.000 0.890 224 M CB 3.952 36.602 32.600 0.084 0.000 1.710 224 M HN -0.422 nan 8.290 nan 0.000 0.453 225 V N 1.296 121.257 119.914 0.078 0.000 2.524 225 V HA 0.655 4.775 4.120 0.001 0.000 0.297 225 V C -0.100 176.019 176.094 0.042 0.000 1.035 225 V CA -0.784 61.554 62.300 0.064 0.000 0.867 225 V CB 1.747 33.628 31.823 0.097 0.000 1.004 225 V HN 0.995 nan 8.190 nan 0.000 0.426 226 G N 5.149 113.963 108.800 0.022 0.000 2.347 226 G HA2 0.759 4.719 3.960 0.001 0.000 0.314 226 G HA3 0.759 4.719 3.960 0.001 0.000 0.314 226 G C -0.871 174.027 174.900 -0.004 0.000 1.126 226 G CA -0.333 44.776 45.100 0.015 0.000 0.929 226 G HN 0.597 nan 8.290 nan 0.000 0.441 227 I N 1.843 122.410 120.570 -0.006 0.000 2.533 227 I HA 0.678 4.848 4.170 0.001 0.000 0.290 227 I C 0.415 176.511 176.117 -0.036 0.000 1.056 227 I CA -0.644 60.640 61.300 -0.026 0.000 1.057 227 I CB 2.599 40.587 38.000 -0.019 0.000 1.240 227 I HN 0.624 nan 8.210 nan 0.000 0.423 228 G N 5.596 114.365 108.800 -0.052 0.000 2.695 228 G HA2 0.686 4.646 3.960 0.001 0.000 0.290 228 G HA3 0.686 4.646 3.960 0.001 0.000 0.290 228 G C -3.249 171.608 174.900 -0.072 0.000 1.410 228 G CA -1.246 43.816 45.100 -0.064 0.000 0.844 228 G HN 0.251 nan 8.290 nan 0.000 0.478 229 P HA 0.282 nan 4.420 nan 0.000 0.278 229 P C -0.641 176.625 177.300 -0.056 0.000 1.238 229 P CA -0.501 62.570 63.100 -0.048 0.000 0.794 229 P CB 1.174 32.848 31.700 -0.042 0.000 0.955 230 F N 4.009 123.884 119.950 -0.126 0.000 2.578 230 F HA 0.232 4.759 4.527 0.001 0.000 0.381 230 F C -0.263 175.484 175.800 -0.088 0.000 1.069 230 F CA -0.187 57.743 58.000 -0.117 0.000 1.231 230 F CB -0.216 38.730 39.000 -0.090 0.000 1.086 230 F HN 0.126 nan 8.300 nan 0.000 0.564 231 I N 8.640 128.716 120.570 -0.823 0.000 2.411 231 I HA 0.277 4.447 4.170 0.001 0.000 0.284 231 I C -2.317 173.304 176.117 -0.826 0.000 1.012 231 I CA -2.183 58.680 61.300 -0.728 0.000 1.119 231 I CB 1.464 39.202 38.000 -0.437 0.000 1.261 231 I HN 0.454 nan 8.210 nan 0.000 0.448 232 P HA -0.014 nan 4.420 nan 0.000 0.265 232 P C -0.812 176.453 177.300 -0.059 0.000 1.193 232 P CA 0.293 63.168 63.100 -0.375 0.000 0.765 232 P CB 0.340 31.953 31.700 -0.144 0.000 0.823 233 H N 5.457 124.534 119.070 0.012 0.000 2.466 233 H HA 0.225 4.782 4.556 0.001 0.000 0.338 233 H C -1.802 173.549 175.328 0.039 0.000 1.091 233 H CA -2.447 53.623 56.048 0.037 0.000 1.207 233 H CB 1.879 31.680 29.762 0.064 0.000 1.466 233 H HN 0.221 nan 8.280 nan 0.000 0.493 234 P HA -0.080 nan 4.420 nan 0.000 0.222 234 P C 0.059 177.465 177.300 0.177 0.000 1.147 234 P CA 0.921 64.062 63.100 0.067 0.000 0.790 234 P CB 0.568 32.243 31.700 -0.041 0.000 0.780 235 D N 0.209 120.845 120.400 0.393 0.000 2.587 235 D HA 0.093 4.733 4.640 0.001 0.000 0.233 235 D C 0.717 177.075 176.300 0.095 0.000 1.213 235 D CA 0.405 54.529 54.000 0.207 0.000 0.827 235 D CB 0.292 41.210 40.800 0.196 0.000 1.006 235 D HN 0.285 nan 8.370 nan 0.000 0.490 236 T N -3.931 110.695 114.554 0.119 0.000 2.883 236 T HA 0.409 4.760 4.350 0.001 0.000 0.296 236 T C -2.386 172.354 174.700 0.067 0.000 1.117 236 T CA -1.781 60.351 62.100 0.053 0.000 1.006 236 T CB 2.557 71.465 68.868 0.066 0.000 1.191 236 T HN -0.391 nan 8.240 nan 0.000 0.508 237 P HA 0.154 nan 4.420 nan 0.000 0.225 237 P C 0.870 178.212 177.300 0.070 0.000 1.148 237 P CA 0.685 63.807 63.100 0.038 0.000 0.779 237 P CB -0.042 31.662 31.700 0.006 0.000 0.780 238 L N -2.048 119.250 121.223 0.124 0.000 2.741 238 L HA 0.297 4.638 4.340 0.001 0.000 0.237 238 L C 2.014 179.025 176.870 0.236 0.000 1.178 238 L CA -0.119 54.837 54.840 0.194 0.000 0.973 238 L CB -0.631 41.593 42.059 0.276 0.000 1.255 238 L HN -0.090 nan 8.230 nan 0.000 0.498 239 A N 1.019 123.936 122.820 0.162 0.000 1.958 239 A HA -0.219 4.101 4.320 0.001 0.000 0.221 239 A C 1.783 179.425 177.584 0.098 0.000 1.178 239 A CA 1.885 53.997 52.037 0.125 0.000 0.642 239 A CB -0.322 18.733 19.000 0.092 0.000 0.816 239 A HN 0.507 nan 8.150 nan 0.000 0.453 240 N N 0.079 118.837 118.700 0.096 0.000 2.230 240 N HA 0.070 4.810 4.740 0.001 0.000 0.202 240 N C -0.269 175.297 175.510 0.093 0.000 1.119 240 N CA 0.124 53.218 53.050 0.074 0.000 0.851 240 N CB 0.271 38.791 38.487 0.054 0.000 0.990 240 N HN 0.499 nan 8.380 nan 0.000 0.497 241 E N 1.024 121.314 120.200 0.152 0.000 2.314 241 E HA 0.200 4.551 4.350 0.001 0.000 0.262 241 E C 0.191 176.910 176.600 0.198 0.000 1.093 241 E CA -0.183 56.331 56.400 0.189 0.000 0.908 241 E CB 1.480 31.340 29.700 0.267 0.000 1.091 241 E HN 0.014 nan 8.360 nan 0.000 0.425 242 K N 1.498 122.006 120.400 0.181 0.000 2.298 242 K HA 0.067 4.387 4.320 0.001 0.000 0.280 242 K C 0.429 177.139 176.600 0.184 0.000 1.032 242 K CA -0.197 56.171 56.287 0.135 0.000 0.958 242 K CB 0.570 33.130 32.500 0.101 0.000 0.978 242 K HN 0.374 nan 8.250 nan 0.000 0.472 243 K N 0.749 121.179 120.400 0.051 0.000 2.380 243 K HA 0.108 4.429 4.320 0.001 0.000 0.267 243 K C 0.303 176.951 176.600 0.079 0.000 0.990 243 K CA -0.512 55.761 56.287 -0.024 0.000 0.946 243 K CB 0.379 32.821 32.500 -0.097 0.000 0.937 243 K HN 0.607 nan 8.250 nan 0.000 0.491 244 G N 1.352 110.206 108.800 0.090 0.000 2.491 244 G HA2 -0.013 3.947 3.960 0.001 0.000 0.242 244 G HA3 -0.013 3.947 3.960 0.001 0.000 0.242 244 G C -0.887 174.051 174.900 0.064 0.000 1.266 244 G CA -0.414 44.742 45.100 0.094 0.000 0.844 244 G HN 0.823 nan 8.290 nan 0.000 0.571 245 D N 0.638 121.079 120.400 0.068 0.000 2.308 245 D HA 0.158 4.798 4.640 0.001 0.000 0.251 245 D C 1.003 177.362 176.300 0.099 0.000 1.127 245 D CA -0.534 53.519 54.000 0.087 0.000 0.876 245 D CB 0.578 41.424 40.800 0.077 0.000 1.176 245 D HN 0.166 nan 8.370 nan 0.000 0.446 246 F N 2.703 122.656 119.950 0.004 0.000 2.102 246 F HA -0.172 4.356 4.527 0.001 0.000 0.298 246 F C 2.045 177.856 175.800 0.020 0.000 1.105 246 F CA 1.562 59.559 58.000 -0.006 0.000 1.239 246 F CB -0.414 38.574 39.000 -0.020 0.000 0.991 246 F HN 0.401 nan 8.300 nan 0.000 0.474 247 T N 1.346 115.963 114.554 0.106 0.000 2.746 247 T HA -0.189 4.162 4.350 0.001 0.000 0.267 247 T C 1.850 176.570 174.700 0.034 0.000 1.039 247 T CA 1.459 63.602 62.100 0.071 0.000 1.142 247 T CB -0.602 68.399 68.868 0.221 0.000 0.866 247 T HN 0.239 nan 8.240 nan 0.000 0.444 248 L N 1.266 122.510 121.223 0.036 0.000 2.046 248 L HA -0.078 4.263 4.340 0.001 0.000 0.208 248 L C 2.481 179.341 176.870 -0.017 0.000 1.077 248 L CA 1.839 56.700 54.840 0.034 0.000 0.747 248 L CB -1.234 40.847 42.059 0.037 0.000 0.896 248 L HN 0.187 nan 8.230 nan 0.000 0.432 249 T N -0.225 114.276 114.554 -0.089 0.000 2.746 249 T HA -0.207 4.143 4.350 0.001 0.000 0.267 249 T C 1.818 176.406 174.700 -0.187 0.000 1.039 249 T CA 1.652 63.672 62.100 -0.133 0.000 1.142 249 T CB -0.458 68.313 68.868 -0.161 0.000 0.866 249 T HN 0.268 nan 8.240 nan 0.000 0.444 250 L N 1.162 122.179 121.223 -0.343 0.000 2.079 250 L HA -0.050 4.291 4.340 0.001 0.000 0.210 250 L C 2.206 179.079 176.870 0.005 0.000 1.081 250 L CA 1.776 56.409 54.840 -0.345 0.000 0.752 250 L CB -0.445 41.220 42.059 -0.657 0.000 0.896 250 L HN 0.127 nan 8.230 nan 0.000 0.433 251 K N -1.582 118.918 120.400 0.166 0.000 2.097 251 K HA -0.134 4.187 4.320 0.001 0.000 0.205 251 K C 2.023 178.687 176.600 0.106 0.000 1.050 251 K CA 1.318 57.744 56.287 0.232 0.000 0.938 251 K CB -0.205 32.397 32.500 0.170 0.000 0.718 251 K HN 0.264 nan 8.250 nan 0.000 0.442 252 M N 0.550 120.178 119.600 0.047 0.000 2.117 252 M HA -0.136 4.344 4.480 0.001 0.000 0.262 252 M C 2.293 178.605 176.300 0.021 0.000 1.065 252 M CA 1.366 56.683 55.300 0.029 0.000 1.114 252 M CB -0.656 31.950 32.600 0.011 0.000 1.361 252 M HN -0.045 nan 8.290 nan 0.000 0.408 253 V N 0.508 120.421 119.914 -0.002 0.000 2.343 253 V HA -0.245 3.875 4.120 0.001 0.000 0.247 253 V C 2.712 178.818 176.094 0.020 0.000 1.051 253 V CA 1.877 64.173 62.300 -0.006 0.000 1.036 253 V CB -1.335 30.458 31.823 -0.049 0.000 0.654 253 V HN 0.486 nan 8.190 nan 0.000 0.451 254 A N -0.310 122.547 122.820 0.061 0.000 1.877 254 A HA -0.158 4.163 4.320 0.001 0.000 0.216 254 A C 2.209 179.821 177.584 0.047 0.000 1.186 254 A CA 1.824 53.919 52.037 0.097 0.000 0.620 254 A CB -0.565 18.579 19.000 0.240 0.000 0.822 254 A HN 0.495 nan 8.150 nan 0.000 0.443 255 L N -0.729 120.516 121.223 0.038 0.000 2.093 255 L HA -0.148 4.192 4.340 0.001 0.000 0.208 255 L C 2.761 179.595 176.870 -0.060 0.000 1.085 255 L CA 1.625 56.461 54.840 -0.007 0.000 0.755 255 L CB -0.752 41.314 42.059 0.012 0.000 0.904 255 L HN 0.350 nan 8.230 nan 0.000 0.435 256 T N -0.883 113.656 114.554 -0.025 0.000 2.746 256 T HA -0.238 4.113 4.350 0.001 0.000 0.267 256 T C 1.996 176.663 174.700 -0.055 0.000 1.039 256 T CA 1.520 63.601 62.100 -0.030 0.000 1.142 256 T CB -0.186 68.693 68.868 0.017 0.000 0.866 256 T HN 0.161 nan 8.240 nan 0.000 0.444 257 R N 1.263 121.743 120.500 -0.033 0.000 2.081 257 R HA 0.064 4.405 4.340 0.001 0.000 0.235 257 R C 2.139 178.390 176.300 -0.083 0.000 1.131 257 R CA 1.419 57.495 56.100 -0.042 0.000 0.960 257 R CB -0.956 29.342 30.300 -0.003 0.000 0.856 257 R HN 0.449 nan 8.270 nan 0.000 0.436 258 I N 0.041 120.568 120.570 -0.071 0.000 2.286 258 I HA -0.251 3.920 4.170 0.001 0.000 0.248 258 I C 1.990 177.986 176.117 -0.201 0.000 1.115 258 I CA 1.143 62.407 61.300 -0.060 0.000 1.392 258 I CB -0.176 37.831 38.000 0.011 0.000 1.065 258 I HN 0.155 nan 8.210 nan 0.000 0.418 259 L N -0.200 120.795 121.223 -0.379 0.000 2.131 259 L HA -0.029 4.312 4.340 0.001 0.000 0.206 259 L C 0.844 177.549 176.870 -0.276 0.000 1.087 259 L CA 0.866 55.361 54.840 -0.574 0.000 0.767 259 L CB 0.053 41.812 42.059 -0.501 0.000 0.917 259 L HN 0.182 nan 8.230 nan 0.000 0.441 260 L N 0.821 121.933 121.223 -0.185 0.000 2.556 260 L HA 0.226 4.567 4.340 0.001 0.000 0.243 260 L C -1.611 175.157 176.870 -0.170 0.000 1.331 260 L CA -1.079 53.682 54.840 -0.131 0.000 0.927 260 L CB 1.048 43.073 42.059 -0.056 0.000 1.219 260 L HN -0.128 nan 8.230 nan 0.000 0.490 261 P HA -0.147 nan 4.420 nan 0.000 0.222 261 P C 0.479 177.559 177.300 -0.365 0.000 1.147 261 P CA 1.104 63.893 63.100 -0.519 0.000 0.790 261 P CB 0.144 31.073 31.700 -1.285 0.000 0.780 262 D N -1.029 119.241 120.400 -0.218 0.000 2.388 262 D HA 0.018 4.659 4.640 0.001 0.000 0.221 262 D C 0.422 176.721 176.300 -0.002 0.000 1.133 262 D CA -0.327 53.654 54.000 -0.032 0.000 0.831 262 D CB -0.512 40.298 40.800 0.017 0.000 0.962 262 D HN 0.087 nan 8.370 nan 0.000 0.502 263 S N -0.363 115.330 115.700 -0.011 0.000 2.632 263 S HA 0.336 4.806 4.470 0.001 0.000 0.267 263 S C 0.211 174.841 174.600 0.050 0.000 1.276 263 S CA -0.910 57.307 58.200 0.029 0.000 0.998 263 S CB 0.896 64.118 63.200 0.037 0.000 0.953 263 S HN 0.010 nan 8.310 nan 0.000 0.547 264 N N 0.806 119.545 118.700 0.064 0.000 2.422 264 N HA 0.468 5.209 4.740 0.001 0.000 0.266 264 N C -1.134 174.419 175.510 0.071 0.000 1.007 264 N CA -0.226 52.870 53.050 0.076 0.000 0.941 264 N CB 0.764 39.291 38.487 0.067 0.000 1.115 264 N HN 0.606 nan 8.380 nan 0.000 0.492 265 I N 3.666 124.277 120.570 0.069 0.000 2.468 265 I HA 0.303 4.474 4.170 0.001 0.000 0.284 265 I C -2.418 173.730 176.117 0.052 0.000 1.038 265 I CA -2.036 59.297 61.300 0.054 0.000 1.083 265 I CB 2.480 40.505 38.000 0.041 0.000 1.223 265 I HN 0.117 nan 8.210 nan 0.000 0.443 266 P HA 0.164 nan 4.420 nan 0.000 0.274 266 P C -0.578 176.744 177.300 0.036 0.000 1.231 266 P CA -0.432 62.697 63.100 0.048 0.000 0.790 266 P CB 0.857 32.587 31.700 0.050 0.000 0.951 267 A N 1.825 124.668 122.820 0.038 0.000 2.506 267 A HA 0.428 4.749 4.320 0.001 0.000 0.320 267 A C 0.606 178.220 177.584 0.050 0.000 1.424 267 A CA -0.178 51.880 52.037 0.036 0.000 1.044 267 A CB -1.043 17.979 19.000 0.037 0.000 1.140 267 A HN 0.579 nan 8.150 nan 0.000 0.538 268 T N -0.029 114.554 114.554 0.048 0.000 2.860 268 T HA 0.204 4.554 4.350 0.001 0.000 0.299 268 T C 1.265 176.017 174.700 0.088 0.000 1.045 268 T CA 0.474 62.614 62.100 0.066 0.000 1.071 268 T CB 0.609 69.508 68.868 0.052 0.000 0.985 268 T HN 0.400 nan 8.240 nan 0.000 0.537 269 T N 1.639 116.270 114.554 0.128 0.000 2.881 269 T HA -0.011 4.340 4.350 0.001 0.000 0.270 269 T C 2.357 177.153 174.700 0.161 0.000 1.068 269 T CA 1.111 63.308 62.100 0.163 0.000 1.131 269 T CB -0.682 68.313 68.868 0.213 0.000 0.871 269 T HN 0.817 nan 8.240 nan 0.000 0.479 270 A N 1.824 124.700 122.820 0.093 0.000 1.933 270 A HA -0.071 4.250 4.320 0.001 0.000 0.218 270 A C 2.286 179.831 177.584 -0.064 0.000 1.175 270 A CA 1.222 53.150 52.037 -0.183 0.000 0.628 270 A CB -0.526 18.242 19.000 -0.386 0.000 0.814 270 A HN 0.305 nan 8.150 nan 0.000 0.444 271 M N -0.683 118.938 119.600 0.035 0.000 2.159 271 M HA -0.104 4.376 4.480 0.001 0.000 0.263 271 M C 2.203 178.594 176.300 0.152 0.000 1.063 271 M CA 1.564 56.958 55.300 0.156 0.000 1.110 271 M CB -1.625 31.072 32.600 0.162 0.000 1.374 271 M HN 0.488 nan 8.290 nan 0.000 0.411 272 G N -1.199 107.656 108.800 0.091 0.000 2.650 272 G HA2 -0.077 3.884 3.960 0.001 0.000 0.214 272 G HA3 -0.077 3.884 3.960 0.001 0.000 0.214 272 G C 1.488 176.404 174.900 0.027 0.000 1.136 272 G CA 0.803 45.933 45.100 0.050 0.000 0.789 272 G HN 0.392 nan 8.290 nan 0.000 0.536 273 T N 1.398 115.976 114.554 0.041 0.000 2.894 273 T HA -0.036 4.315 4.350 0.001 0.000 0.258 273 T C 2.384 177.073 174.700 -0.018 0.000 1.043 273 T CA 1.055 63.179 62.100 0.040 0.000 1.141 273 T CB -0.104 68.827 68.868 0.105 0.000 0.873 273 T HN 0.505 nan 8.240 nan 0.000 0.449 274 I N -0.960 119.587 120.570 -0.039 0.000 2.876 274 I HA 0.231 4.402 4.170 0.001 0.000 0.264 274 I C -0.011 176.040 176.117 -0.111 0.000 1.204 274 I CA 0.353 61.621 61.300 -0.053 0.000 1.485 274 I CB 0.121 38.111 38.000 -0.016 0.000 1.103 274 I HN -0.121 nan 8.210 nan 0.000 0.446 275 V N 2.081 121.882 119.914 -0.188 0.000 2.623 275 V HA 0.421 4.542 4.120 0.001 0.000 0.304 275 V C -2.534 173.416 176.094 -0.239 0.000 1.054 275 V CA -1.497 60.603 62.300 -0.333 0.000 0.882 275 V CB 1.771 33.091 31.823 -0.840 0.000 1.002 275 V HN -0.018 nan 8.190 nan 0.000 0.424 276 P HA 0.240 nan 4.420 nan 0.000 0.263 276 P C 0.899 178.121 177.300 -0.129 0.000 1.195 276 P CA 1.263 64.293 63.100 -0.115 0.000 0.762 276 P CB 0.581 32.226 31.700 -0.091 0.000 0.799 277 G N 2.916 111.667 108.800 -0.082 0.000 2.143 277 G HA2 -0.269 3.692 3.960 0.001 0.000 0.248 277 G HA3 -0.269 3.692 3.960 0.001 0.000 0.248 277 G C 1.210 176.073 174.900 -0.062 0.000 0.991 277 G CA 0.187 45.250 45.100 -0.062 0.000 0.689 277 G HN 0.717 nan 8.290 nan 0.000 0.522 278 G N -0.098 108.652 108.800 -0.084 0.000 2.432 278 G HA2 -0.104 3.857 3.960 0.001 0.000 0.219 278 G HA3 -0.104 3.857 3.960 0.001 0.000 0.219 278 G C 1.679 176.675 174.900 0.161 0.000 1.135 278 G CA 1.377 46.487 45.100 0.017 0.000 0.767 278 G HN 0.613 nan 8.290 nan 0.000 0.550 279 R N 0.237 120.789 120.500 0.087 0.000 2.075 279 R HA -0.014 4.327 4.340 0.001 0.000 0.232 279 R C 2.554 178.887 176.300 0.054 0.000 1.126 279 R CA 1.432 57.577 56.100 0.075 0.000 0.963 279 R CB -0.222 30.114 30.300 0.059 0.000 0.858 279 R HN 0.324 nan 8.270 nan 0.000 0.435 280 E N 0.747 120.970 120.200 0.038 0.000 2.077 280 E HA -0.158 4.193 4.350 0.001 0.000 0.193 280 E C 1.878 178.490 176.600 0.021 0.000 0.989 280 E CA 1.107 57.520 56.400 0.023 0.000 0.800 280 E CB -0.174 29.533 29.700 0.011 0.000 0.746 280 E HN 0.285 nan 8.360 nan 0.000 0.452 281 I N 0.644 121.237 120.570 0.039 0.000 2.163 281 I HA -0.308 3.862 4.170 0.001 0.000 0.243 281 I C 2.101 178.211 176.117 -0.012 0.000 1.085 281 I CA 1.453 62.772 61.300 0.033 0.000 1.347 281 I CB -0.409 37.669 38.000 0.131 0.000 1.044 281 I HN 0.134 nan 8.210 nan 0.000 0.408 282 T N 1.075 115.642 114.554 0.021 0.000 2.788 282 T HA -0.102 4.248 4.350 0.001 0.000 0.268 282 T C 1.881 176.562 174.700 -0.030 0.000 1.044 282 T CA 1.085 63.160 62.100 -0.042 0.000 1.139 282 T CB -0.295 68.563 68.868 -0.016 0.000 0.867 282 T HN 0.256 nan 8.240 nan 0.000 0.454 283 L N 0.346 121.567 121.223 -0.003 0.000 2.353 283 L HA -0.002 4.338 4.340 0.001 0.000 0.220 283 L C 2.341 179.210 176.870 -0.002 0.000 1.133 283 L CA 1.106 55.948 54.840 0.003 0.000 0.798 283 L CB -0.302 41.764 42.059 0.010 0.000 0.922 283 L HN 0.153 nan 8.230 nan 0.000 0.445 284 R N -1.754 118.737 120.500 -0.015 0.000 2.393 284 R HA 0.151 4.492 4.340 0.001 0.000 0.244 284 R C 0.629 176.918 176.300 -0.020 0.000 0.920 284 R CA -0.127 55.966 56.100 -0.011 0.000 1.076 284 R CB 0.254 30.549 30.300 -0.009 0.000 1.119 284 R HN 0.261 nan 8.270 nan 0.000 0.524 285 C N -0.536 118.735 119.300 -0.048 0.000 3.098 285 C HA 0.448 4.908 4.460 0.001 0.000 0.265 285 C C 1.273 176.267 174.990 0.006 0.000 1.572 285 C CA -0.098 58.893 59.018 -0.045 0.000 1.788 285 C CB 0.455 28.038 27.740 -0.262 0.000 2.982 285 C HN 0.758 nan 8.230 nan 0.000 0.532 286 G N 0.623 109.432 108.800 0.014 0.000 2.624 286 G HA2 0.126 4.087 3.960 0.001 0.000 0.190 286 G HA3 0.126 4.087 3.960 0.001 0.000 0.190 286 G C 0.185 175.099 174.900 0.023 0.000 1.008 286 G CA 0.183 45.298 45.100 0.026 0.000 0.731 286 G HN 0.770 nan 8.290 nan 0.000 0.478 287 A N 0.853 123.681 122.820 0.013 0.000 2.351 287 A HA 0.634 4.954 4.320 0.001 0.000 0.257 287 A C 0.947 178.551 177.584 0.034 0.000 1.087 287 A CA 0.694 52.745 52.037 0.023 0.000 0.798 287 A CB 0.308 19.317 19.000 0.015 0.000 1.033 287 A HN 1.067 nan 8.150 nan 0.000 0.488 288 N N -0.047 118.684 118.700 0.052 0.000 2.142 288 N HA 0.142 4.883 4.740 0.001 0.000 0.233 288 N C -1.068 174.491 175.510 0.081 0.000 1.335 288 N CA 0.127 53.212 53.050 0.060 0.000 0.837 288 N CB 0.367 38.906 38.487 0.087 0.000 1.238 288 N HN 0.265 nan 8.380 nan 0.000 0.501 289 V N 1.372 121.334 119.914 0.080 0.000 2.876 289 V HA 0.615 4.735 4.120 0.001 0.000 0.312 289 V C -0.952 175.181 176.094 0.065 0.000 1.085 289 V CA -0.894 61.465 62.300 0.097 0.000 0.945 289 V CB 2.422 34.311 31.823 0.110 0.000 1.017 289 V HN 0.180 nan 8.190 nan 0.000 0.428 290 I N 3.420 124.027 120.570 0.061 0.000 2.686 290 I HA 0.568 4.739 4.170 0.001 0.000 0.295 290 I C -0.698 175.449 176.117 0.050 0.000 1.114 290 I CA -0.467 60.864 61.300 0.052 0.000 1.038 290 I CB 2.151 40.176 38.000 0.042 0.000 1.238 290 I HN 0.602 nan 8.210 nan 0.000 0.420 291 M N 9.127 128.759 119.600 0.053 0.000 2.182 291 M HA 0.360 4.840 4.480 0.001 0.000 0.285 291 M C -2.543 173.793 176.300 0.061 0.000 0.956 291 M CA -1.633 53.696 55.300 0.049 0.000 0.878 291 M CB 0.830 33.460 32.600 0.051 0.000 1.373 291 M HN 0.227 nan 8.290 nan 0.000 0.393 292 P HA -0.005 nan 4.420 nan 0.000 0.268 292 P C -0.638 176.738 177.300 0.128 0.000 1.205 292 P CA -0.039 63.116 63.100 0.092 0.000 0.771 292 P CB 0.611 32.364 31.700 0.088 0.000 0.858 293 N N 2.164 120.945 118.700 0.135 0.000 2.475 293 N HA -0.029 4.712 4.740 0.001 0.000 0.267 293 N C -0.183 175.463 175.510 0.226 0.000 1.169 293 N CA 0.022 53.148 53.050 0.128 0.000 0.947 293 N CB 0.234 38.762 38.487 0.069 0.000 1.061 293 N HN 0.626 nan 8.380 nan 0.000 0.466 294 W N 4.088 125.346 121.300 -0.069 0.000 2.653 294 W HA 0.116 4.777 4.660 0.001 0.000 0.391 294 W C -0.595 175.879 176.519 -0.075 0.000 0.962 294 W CA -0.224 57.068 57.345 -0.088 0.000 1.900 294 W CB 0.625 30.031 29.460 -0.090 0.000 1.176 294 W HN 0.314 nan 8.180 nan 0.000 0.582 295 T N 4.479 119.001 114.554 -0.053 0.000 2.834 295 T HA 0.117 4.468 4.350 0.001 0.000 0.298 295 T C -2.219 172.369 174.700 -0.187 0.000 0.966 295 T CA -0.650 61.396 62.100 -0.090 0.000 1.141 295 T CB 1.069 69.892 68.868 -0.076 0.000 0.905 295 T HN -0.065 nan 8.240 nan 0.000 0.535 296 P HA 0.243 nan 4.420 nan 0.000 0.276 296 P C -0.480 176.668 177.300 -0.253 0.000 1.244 296 P CA -0.650 62.308 63.100 -0.236 0.000 0.801 296 P CB 0.510 32.111 31.700 -0.166 0.000 1.006 297 S N 2.505 118.018 115.700 -0.312 0.000 2.568 297 S HA 0.139 4.610 4.470 0.001 0.000 0.282 297 S C -1.354 172.903 174.600 -0.572 0.000 1.338 297 S CA -0.544 57.427 58.200 -0.381 0.000 1.045 297 S CB -0.541 62.480 63.200 -0.298 0.000 0.873 297 S HN 0.492 nan 8.310 nan 0.000 0.516 298 P HA 0.183 nan 4.420 nan 0.000 0.258 298 P C -0.149 176.801 177.300 -0.583 0.000 1.416 298 P CA 0.164 62.913 63.100 -0.586 0.000 0.927 298 P CB -0.113 31.295 31.700 -0.487 0.000 1.444 299 Y N -0.230 119.814 120.300 -0.428 0.000 2.397 299 Y HA 0.159 4.709 4.550 0.001 0.000 0.292 299 Y C 2.913 178.509 175.900 -0.508 0.000 1.115 299 Y CA -0.030 57.607 58.100 -0.772 0.000 1.208 299 Y CB -0.440 37.297 38.460 -1.205 0.000 1.046 299 Y HN -0.151 nan 8.280 nan 0.000 0.552 300 R N 1.636 122.018 120.500 -0.198 0.000 2.113 300 R HA -0.278 4.063 4.340 0.001 0.000 0.244 300 R C 2.152 178.413 176.300 -0.065 0.000 1.142 300 R CA 2.416 58.451 56.100 -0.109 0.000 0.953 300 R CB -0.330 29.888 30.300 -0.136 0.000 0.860 300 R HN 0.574 nan 8.270 nan 0.000 0.438 301 Q N -0.019 119.698 119.800 -0.138 0.000 2.364 301 Q HA -0.123 4.217 4.340 0.001 0.000 0.207 301 Q C 1.679 177.661 176.000 -0.031 0.000 0.970 301 Q CA 1.098 56.825 55.803 -0.126 0.000 0.888 301 Q CB -0.057 28.543 28.738 -0.230 0.000 0.951 301 Q HN 0.451 nan 8.270 nan 0.000 0.469 302 L N -0.662 120.577 121.223 0.026 0.000 2.567 302 L HA 0.149 4.490 4.340 0.001 0.000 0.225 302 L C 0.342 177.376 176.870 0.273 0.000 1.119 302 L CA -0.118 54.813 54.840 0.151 0.000 0.871 302 L CB 0.097 42.292 42.059 0.227 0.000 1.036 302 L HN 0.164 nan 8.230 nan 0.000 0.459 303 Y N 2.113 122.492 120.300 0.131 0.000 2.802 303 Y HA 0.215 4.765 4.550 0.001 0.000 0.330 303 Y C 0.201 176.090 175.900 -0.018 0.000 1.193 303 Y CA -0.390 57.770 58.100 0.099 0.000 1.427 303 Y CB -0.046 38.483 38.460 0.116 0.000 1.357 303 Y HN 0.104 nan 8.280 nan 0.000 0.501 304 Q N 5.677 125.381 119.800 -0.159 0.000 2.842 304 Q HA 0.212 4.552 4.340 0.001 0.000 0.323 304 Q C 0.922 176.818 176.000 -0.173 0.000 1.111 304 Q CA -0.166 55.572 55.803 -0.109 0.000 1.047 304 Q CB 0.678 29.469 28.738 0.089 0.000 1.280 304 Q HN 0.841 nan 8.270 nan 0.000 0.475 305 L N 0.485 121.493 121.223 -0.358 0.000 2.042 305 L HA -0.130 4.210 4.340 0.001 0.000 0.210 305 L C 0.453 177.370 176.870 0.079 0.000 1.076 305 L CA 1.414 56.128 54.840 -0.210 0.000 0.749 305 L CB -0.354 41.605 42.059 -0.167 0.000 0.893 305 L HN 0.472 nan 8.230 nan 0.000 0.432 306 Y N -3.159 117.230 120.300 0.148 0.000 2.581 306 Y HA 0.718 5.269 4.550 0.001 0.000 0.345 306 Y C -2.886 173.063 175.900 0.080 0.000 1.036 306 Y CA -3.546 54.649 58.100 0.159 0.000 1.042 306 Y CB -0.123 38.359 38.460 0.037 0.000 1.289 306 Y HN -0.295 nan 8.280 nan 0.000 0.471 307 P HA 0.335 nan 4.420 nan 0.000 0.278 307 P C 0.461 177.827 177.300 0.110 0.000 1.258 307 P CA 0.562 63.653 63.100 -0.015 0.000 0.811 307 P CB 1.392 32.986 31.700 -0.175 0.000 1.063 308 G N -1.120 107.722 108.800 0.069 0.000 2.148 308 G HA2 -0.245 3.715 3.960 0.001 0.000 0.254 308 G HA3 -0.245 3.715 3.960 0.001 0.000 0.254 308 G C 0.325 175.310 174.900 0.142 0.000 0.981 308 G CA 0.219 45.376 45.100 0.096 0.000 0.670 308 G HN 0.754 nan 8.290 nan 0.000 0.528 309 K N 0.399 120.885 120.400 0.143 0.000 2.484 309 K HA 0.322 4.643 4.320 0.001 0.000 0.280 309 K C 2.265 178.951 176.600 0.145 0.000 1.013 309 K CA 0.383 56.769 56.287 0.165 0.000 1.029 309 K CB 0.022 32.549 32.500 0.045 0.000 0.902 309 K HN 0.848 nan 8.250 nan 0.000 0.481 310 I N 1.492 122.147 120.570 0.143 0.000 2.315 310 I HA -0.171 3.999 4.170 0.001 0.000 0.248 310 I C 2.201 178.391 176.117 0.120 0.000 1.117 310 I CA 1.637 63.006 61.300 0.115 0.000 1.404 310 I CB -0.848 37.204 38.000 0.086 0.000 1.071 310 I HN 0.737 nan 8.210 nan 0.000 0.419 311 C N -0.324 119.040 119.300 0.106 0.000 2.500 311 C HA 0.226 4.686 4.460 0.001 0.000 0.273 311 C C 2.638 177.671 174.990 0.073 0.000 1.428 311 C CA -0.399 58.670 59.018 0.085 0.000 1.766 311 C CB -1.424 26.357 27.740 0.068 0.000 1.817 311 C HN 0.434 nan 8.230 nan 0.000 0.543 312 V N 0.848 120.812 119.914 0.083 0.000 2.380 312 V HA -0.251 3.870 4.120 0.001 0.000 0.251 312 V C 2.151 178.166 176.094 -0.133 0.000 1.063 312 V CA 2.318 64.600 62.300 -0.029 0.000 1.055 312 V CB -0.757 31.031 31.823 -0.057 0.000 0.657 312 V HN 0.567 nan 8.190 nan 0.000 0.455 313 F N -0.438 119.493 119.950 -0.031 0.000 2.797 313 F HA 0.195 4.723 4.527 0.001 0.000 0.302 313 F C 1.253 177.027 175.800 -0.043 0.000 1.130 313 F CA -0.218 57.759 58.000 -0.039 0.000 1.387 313 F CB -0.133 38.850 39.000 -0.029 0.000 1.107 313 F HN 0.219 nan 8.300 nan 0.000 0.577 314 E N 0.710 120.966 120.200 0.093 0.000 2.349 314 E HA 0.388 4.738 4.350 0.001 0.000 0.262 314 E C 0.575 177.157 176.600 -0.030 0.000 1.088 314 E CA -0.429 55.996 56.400 0.041 0.000 0.899 314 E CB 0.489 30.211 29.700 0.038 0.000 1.044 314 E HN 0.138 nan 8.360 nan 0.000 0.420 315 K N 1.565 121.943 120.400 -0.036 0.000 2.397 315 K HA -0.072 4.249 4.320 0.001 0.000 0.265 315 K C 0.428 176.932 176.600 -0.159 0.000 0.982 315 K CA 0.142 56.377 56.287 -0.086 0.000 0.931 315 K CB -0.071 32.396 32.500 -0.055 0.000 0.943 315 K HN 0.520 nan 8.250 nan 0.000 0.501 316 D N 0.156 120.413 120.400 -0.239 0.000 2.158 316 D HA -0.137 4.503 4.640 0.001 0.000 0.197 316 D C 1.768 177.692 176.300 -0.627 0.000 0.995 316 D CA 2.521 56.273 54.000 -0.413 0.000 0.846 316 D CB 0.007 40.549 40.800 -0.431 0.000 0.941 316 D HN 0.814 nan 8.370 nan 0.000 0.456 317 T N -3.185 111.089 114.554 -0.466 0.000 3.092 317 T HA 0.517 4.867 4.350 0.001 0.000 0.258 317 T C 1.636 176.304 174.700 -0.053 0.000 1.031 317 T CA 0.321 62.106 62.100 -0.526 0.000 0.925 317 T CB 0.582 69.215 68.868 -0.392 0.000 1.036 317 T HN 0.032 nan 8.240 nan 0.000 0.544 318 A N 0.611 123.416 122.820 -0.025 0.000 1.969 318 A HA 0.059 4.380 4.320 0.001 0.000 0.218 318 A C 2.416 180.082 177.584 0.137 0.000 1.169 318 A CA 1.050 53.132 52.037 0.075 0.000 0.635 318 A CB -1.211 17.812 19.000 0.038 0.000 0.810 318 A HN 0.701 nan 8.150 nan 0.000 0.445 319 C N -0.819 118.580 119.300 0.165 0.000 2.450 319 C HA 0.076 4.536 4.460 0.001 0.000 0.279 319 C C 2.490 177.585 174.990 0.174 0.000 1.335 319 C CA 0.476 59.593 59.018 0.165 0.000 1.749 319 C CB -1.231 26.608 27.740 0.164 0.000 1.963 319 C HN 0.618 nan 8.230 nan 0.000 0.501 320 I N 0.833 121.541 120.570 0.230 0.000 2.163 320 I HA -0.063 4.108 4.170 0.001 0.000 0.240 320 I C -1.199 175.010 176.117 0.153 0.000 1.081 320 I CA 0.986 62.360 61.300 0.123 0.000 1.353 320 I CB -1.653 36.332 38.000 -0.025 0.000 1.054 320 I HN 0.171 nan 8.210 nan 0.000 0.407 324 M N 1.501 121.128 119.600 0.045 0.000 2.117 324 M HA -0.060 4.420 4.480 0.001 0.000 0.262 324 M C 2.124 178.440 176.300 0.028 0.000 1.065 324 M CA 2.720 58.041 55.300 0.034 0.000 1.114 324 M CB -0.960 31.665 32.600 0.043 0.000 1.361 324 M HN 0.678 nan 8.290 nan 0.000 0.408 325 K N 0.404 120.825 120.400 0.035 0.000 2.057 325 K HA -0.159 4.161 4.320 0.001 0.000 0.207 325 K C 2.118 178.731 176.600 0.022 0.000 1.049 325 K CA 1.283 57.587 56.287 0.028 0.000 0.931 325 K CB -0.172 32.347 32.500 0.033 0.000 0.714 325 K HN 0.212 nan 8.250 nan 0.000 0.440 326 M N 0.880 120.495 119.600 0.025 0.000 2.073 326 M HA -0.207 4.274 4.480 0.001 0.000 0.258 326 M C 1.946 178.254 176.300 0.013 0.000 1.070 326 M CA 1.777 57.088 55.300 0.020 0.000 1.103 326 M CB -0.179 32.436 32.600 0.024 0.000 1.321 326 M HN 0.237 nan 8.290 nan 0.000 0.405 327 I N 0.124 120.700 120.570 0.011 0.000 2.208 327 I HA -0.300 3.871 4.170 0.001 0.000 0.245 327 I C 2.392 178.509 176.117 0.000 0.000 1.097 327 I CA 1.633 62.933 61.300 0.001 0.000 1.363 327 I CB -0.498 37.499 38.000 -0.006 0.000 1.051 327 I HN 0.393 nan 8.210 nan 0.000 0.413 328 E N 1.541 121.743 120.200 0.004 0.000 2.051 328 E HA -0.226 4.124 4.350 0.001 0.000 0.192 328 E C 2.032 178.634 176.600 0.004 0.000 0.991 328 E CA 1.570 57.972 56.400 0.004 0.000 0.799 328 E CB -0.374 29.329 29.700 0.006 0.000 0.748 328 E HN 0.508 nan 8.360 nan 0.000 0.449 329 L N -0.984 120.243 121.223 0.007 0.000 2.275 329 L HA 0.054 4.394 4.340 0.001 0.000 0.215 329 L C 1.919 178.792 176.870 0.005 0.000 1.119 329 L CA 1.392 56.236 54.840 0.006 0.000 0.790 329 L CB -0.578 41.486 42.059 0.008 0.000 0.919 329 L HN 0.077 nan 8.230 nan 0.000 0.443 330 L N 0.854 122.080 121.223 0.005 0.000 2.610 330 L HA 0.236 4.577 4.340 0.001 0.000 0.232 330 L C 1.579 178.451 176.870 0.003 0.000 1.149 330 L CA 0.563 55.405 54.840 0.004 0.000 0.872 330 L CB -0.855 41.207 42.059 0.004 0.000 0.992 330 L HN 0.673 nan 8.230 nan 0.000 0.447 331 G N 0.422 109.224 108.800 0.002 0.000 2.176 331 G HA2 -0.232 3.728 3.960 0.001 0.000 0.252 331 G HA3 -0.232 3.728 3.960 0.001 0.000 0.252 331 G C 0.328 175.227 174.900 -0.002 0.000 1.024 331 G CA -0.051 45.050 45.100 0.001 0.000 0.755 331 G HN 0.226 nan 8.290 nan 0.000 0.507 332 R N -0.797 119.700 120.500 -0.006 0.000 2.843 332 R HA 0.792 5.133 4.340 0.001 0.000 0.232 332 R C -0.230 176.058 176.300 -0.020 0.000 1.305 332 R CA -0.617 55.474 56.100 -0.015 0.000 1.096 332 R CB 1.019 31.308 30.300 -0.019 0.000 1.455 332 R HN 0.118 nan 8.270 nan 0.000 0.520 333 K N 1.443 121.822 120.400 -0.035 0.000 2.375 333 K HA 0.488 4.809 4.320 0.001 0.000 0.249 333 K C -2.530 174.035 176.600 -0.059 0.000 0.942 333 K CA -1.738 54.528 56.287 -0.036 0.000 0.806 333 K CB 2.365 34.846 32.500 -0.031 0.000 1.227 333 K HN 0.544 nan 8.250 nan 0.000 0.430 334 P HA 0.182 nan 4.420 nan 0.000 0.274 334 P C 0.145 177.406 177.300 -0.066 0.000 1.231 334 P CA -0.126 62.944 63.100 -0.050 0.000 0.790 334 P CB 0.533 32.226 31.700 -0.012 0.000 0.951 335 G N 1.262 110.006 108.800 -0.092 0.000 2.432 335 G HA2 0.041 4.001 3.960 0.001 0.000 0.239 335 G HA3 0.041 4.001 3.960 0.001 0.000 0.239 335 G C 1.112 176.075 174.900 0.104 0.000 1.291 335 G CA -0.453 44.641 45.100 -0.011 0.000 0.863 335 G HN 0.367 nan 8.290 nan 0.000 0.560 336 R N 0.474 121.051 120.500 0.127 0.000 2.223 336 R HA 0.157 4.498 4.340 0.001 0.000 0.198 336 R C 0.721 177.089 176.300 0.112 0.000 0.984 336 R CA 1.137 57.293 56.100 0.093 0.000 1.018 336 R CB -0.317 30.019 30.300 0.061 0.000 0.945 336 R HN 0.932 nan 8.270 nan 0.000 0.479 337 D N -3.156 117.340 120.400 0.160 0.000 2.898 337 D HA 0.103 4.744 4.640 0.001 0.000 0.266 337 D C 0.478 176.947 176.300 0.281 0.000 1.173 337 D CA -0.833 53.246 54.000 0.132 0.000 1.078 337 D CB -0.380 40.430 40.800 0.016 0.000 1.326 337 D HN -0.048 nan 8.370 nan 0.000 0.622 338 W N 0.031 121.324 121.300 -0.012 0.000 2.937 338 W HA 0.332 4.992 4.660 0.000 0.000 0.245 338 W C 1.422 177.857 176.519 -0.139 0.000 1.306 338 W CA 0.809 58.129 57.345 -0.041 0.000 1.470 338 W CB -1.240 28.198 29.460 -0.037 0.000 1.132 338 W HN 0.788 nan 8.180 nan 0.000 0.675 339 G N 0.449 109.214 108.800 -0.058 0.000 2.221 339 G HA2 -0.176 3.785 3.960 0.001 0.000 0.265 339 G HA3 -0.176 3.785 3.960 0.001 0.000 0.265 339 G C 0.766 175.474 174.900 -0.320 0.000 1.041 339 G CA -0.025 44.675 45.100 -0.667 0.000 0.807 339 G HN 0.533 nan 8.290 nan 0.000 0.502 340 G N -0.961 107.800 108.800 -0.064 0.000 2.636 340 G HA2 0.428 4.388 3.960 0.001 0.000 0.246 340 G HA3 0.428 4.388 3.960 0.001 0.000 0.246 340 G C 0.477 175.360 174.900 -0.029 0.000 1.216 340 G CA 0.030 45.130 45.100 0.001 0.000 0.854 340 G HN 0.705 nan 8.290 nan 0.000 0.572 341 R N 0.225 120.729 120.500 0.007 0.000 2.522 341 R HA 0.113 4.454 4.340 0.001 0.000 0.284 341 R C -0.314 175.981 176.300 -0.008 0.000 1.032 341 R CA 0.346 56.450 56.100 0.007 0.000 1.049 341 R CB 0.188 30.504 30.300 0.027 0.000 0.956 341 R HN 0.361 nan 8.270 nan 0.000 0.422 342 K N 4.813 125.206 120.400 -0.013 0.000 2.419 342 K HA 0.211 4.531 4.320 0.001 0.000 0.244 342 K C -0.544 176.008 176.600 -0.079 0.000 1.045 342 K CA -0.415 55.851 56.287 -0.036 0.000 1.004 342 K CB 1.279 33.775 32.500 -0.007 0.000 1.376 342 K HN 0.432 nan 8.250 nan 0.000 0.460 343 R N 1.283 121.682 120.500 -0.169 0.000 2.489 343 R HA 0.122 4.462 4.340 0.001 0.000 0.287 343 R C -0.270 175.763 176.300 -0.445 0.000 1.053 343 R CA -0.139 55.775 56.100 -0.309 0.000 1.036 343 R CB 0.700 30.717 30.300 -0.472 0.000 0.966 343 R HN 0.177 nan 8.270 nan 0.000 0.432 344 V N 6.059 125.813 119.914 -0.268 0.000 2.294 344 V HA 0.211 4.332 4.120 0.001 0.000 0.272 344 V C -0.224 175.790 176.094 -0.133 0.000 1.027 344 V CA -0.533 61.671 62.300 -0.160 0.000 0.823 344 V CB 0.329 32.220 31.823 0.114 0.000 1.030 344 V HN 0.554 nan 8.190 nan 0.000 0.457 345 F N 4.473 124.470 119.950 0.079 0.000 2.495 345 F HA 0.376 4.903 4.527 0.000 0.000 0.365 345 F C 1.092 176.934 175.800 0.071 0.000 1.090 345 F CA 0.067 58.104 58.000 0.062 0.000 1.235 345 F CB 0.586 39.610 39.000 0.040 0.000 1.119 345 F HN 0.640 nan 8.300 nan 0.000 0.562 346 E N 0.124 120.478 120.200 0.257 0.000 2.417 346 E HA 0.602 4.953 4.350 0.001 0.000 0.200 346 E C -0.899 175.780 176.600 0.132 0.000 0.791 346 E CA -1.025 55.481 56.400 0.176 0.000 0.911 346 E CB 1.154 30.960 29.700 0.176 0.000 1.936 346 E HN 0.442 nan 8.360 nan 0.000 0.395 347 T N 0.000 114.615 114.554 0.101 0.000 3.816 347 T HA 0.000 4.351 4.350 0.001 0.000 0.228 347 T CA 0.000 62.142 62.100 0.070 0.000 1.349 347 T CB 0.000 68.899 68.868 0.051 0.000 0.612 347 T HN 0.000 nan 8.240 nan 0.000 0.658