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 3fnq_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSX XXHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLKPNHEEVL ATGAQRAELM QSWFEKIIEK LPK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.550 174.600 -0.084 0.000 1.055 4 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 4 S CB 0.000 63.134 63.200 -0.109 0.000 0.593 5 V N 2.002 121.852 119.914 -0.107 0.000 2.546 5 V HA 0.700 4.814 4.120 -0.011 0.000 0.284 5 V C 0.317 176.345 176.094 -0.110 0.000 1.050 5 V CA 0.058 62.303 62.300 -0.093 0.000 0.981 5 V CB 0.760 32.531 31.823 -0.087 0.000 0.990 5 V HN 0.877 nan 8.190 nan 0.000 0.474 6 T N 5.135 119.641 114.554 -0.081 0.000 2.928 6 T HA 0.341 4.684 4.350 -0.011 0.000 0.305 6 T C 0.898 175.541 174.700 -0.094 0.000 1.035 6 T CA 0.546 62.598 62.100 -0.081 0.000 1.145 6 T CB 1.022 69.862 68.868 -0.048 0.000 0.963 6 T HN 1.375 nan 8.240 nan 0.000 0.545 7 A N 3.935 126.676 122.820 -0.132 0.000 3.033 7 A HA 0.217 4.531 4.320 -0.011 0.000 0.250 7 A C 0.859 178.387 177.584 -0.093 0.000 1.633 7 A CA -0.856 51.074 52.037 -0.179 0.000 1.290 7 A CB -1.032 17.800 19.000 -0.281 0.000 1.048 7 A HN 0.846 nan 8.150 nan 0.000 0.648 8 N N -0.863 117.852 118.700 0.026 0.000 2.447 8 N HA 0.268 5.002 4.740 -0.011 0.000 0.271 8 N C 0.608 176.302 175.510 0.306 0.000 1.226 8 N CA -0.875 52.276 53.050 0.169 0.000 0.980 8 N CB 0.283 38.819 38.487 0.082 0.000 1.206 8 N HN 0.009 nan 8.380 nan 0.000 0.558 9 I N -0.157 120.588 120.570 0.293 0.000 2.286 9 I HA -0.164 4.000 4.170 -0.011 0.000 0.248 9 I C 1.505 177.657 176.117 0.059 0.000 1.115 9 I CA 1.533 62.906 61.300 0.121 0.000 1.392 9 I CB -0.534 37.360 38.000 -0.175 0.000 1.065 9 I HN 0.625 nan 8.210 nan 0.000 0.418 10 E N 0.580 120.806 120.200 0.043 0.000 2.031 10 E HA -0.195 4.149 4.350 -0.011 0.000 0.193 10 E C 2.017 178.631 176.600 0.022 0.000 0.994 10 E CA 1.628 58.042 56.400 0.024 0.000 0.800 10 E CB -0.383 29.330 29.700 0.021 0.000 0.752 10 E HN 0.458 nan 8.360 nan 0.000 0.447 11 N N -0.027 118.689 118.700 0.026 0.000 2.142 11 N HA -0.105 4.629 4.740 -0.011 0.000 0.186 11 N C 1.840 177.353 175.510 0.004 0.000 1.023 11 N CA 0.906 53.959 53.050 0.006 0.000 0.852 11 N CB -0.399 38.078 38.487 -0.017 0.000 0.998 11 N HN 0.010 nan 8.380 nan 0.000 0.424 12 V N 1.652 121.592 119.914 0.044 0.000 2.343 12 V HA -0.192 3.921 4.120 -0.011 0.000 0.247 12 V C 2.218 178.311 176.094 -0.002 0.000 1.051 12 V CA 1.431 63.766 62.300 0.058 0.000 1.036 12 V CB -0.382 31.571 31.823 0.216 0.000 0.654 12 V HN 0.293 nan 8.190 nan 0.000 0.451 13 K N 0.025 120.389 120.400 -0.060 0.000 2.044 13 K HA -0.243 4.071 4.320 -0.011 0.000 0.210 13 K C 2.282 178.633 176.600 -0.415 0.000 1.049 13 K CA 1.734 57.822 56.287 -0.332 0.000 0.927 13 K CB -0.254 32.092 32.500 -0.256 0.000 0.713 13 K HN 0.404 nan 8.250 nan 0.000 0.443 14 K N 0.421 120.753 120.400 -0.114 0.000 2.063 14 K HA -0.133 4.181 4.320 -0.011 0.000 0.208 14 K C 2.077 178.710 176.600 0.055 0.000 1.048 14 K CA 1.316 57.615 56.287 0.020 0.000 0.928 14 K CB -0.071 32.456 32.500 0.044 0.000 0.713 14 K HN -0.036 nan 8.250 nan 0.000 0.442 15 V N 1.075 121.009 119.914 0.033 0.000 2.307 15 V HA -0.226 3.888 4.120 -0.011 0.000 0.245 15 V C 2.319 178.489 176.094 0.126 0.000 1.045 15 V CA 1.947 64.306 62.300 0.099 0.000 1.024 15 V CB -0.631 31.261 31.823 0.116 0.000 0.651 15 V HN 0.352 nan 8.190 nan 0.000 0.449 16 A N -0.587 122.262 122.820 0.047 0.000 1.883 16 A HA -0.300 4.014 4.320 -0.011 0.000 0.217 16 A C 1.999 179.645 177.584 0.103 0.000 1.186 16 A CA 2.346 54.416 52.037 0.054 0.000 0.624 16 A CB -1.003 17.985 19.000 -0.019 0.000 0.822 16 A HN 0.740 nan 8.150 nan 0.000 0.444 17 H N -2.446 116.672 119.070 0.082 0.000 2.352 17 H HA -0.175 4.374 4.556 -0.011 0.000 0.299 17 H C 2.224 177.580 175.328 0.046 0.000 1.097 17 H CA 1.163 57.241 56.048 0.049 0.000 1.311 17 H CB -0.156 29.634 29.762 0.046 0.000 1.377 17 H HN 0.683 nan 8.280 nan 0.000 0.504 18 H N 1.087 120.233 119.070 0.126 0.000 2.353 18 H HA -0.114 4.435 4.556 -0.012 0.000 0.300 18 H C 2.194 177.534 175.328 0.019 0.000 1.090 18 H CA 1.579 57.664 56.048 0.063 0.000 1.327 18 H CB -0.032 29.764 29.762 0.056 0.000 1.383 18 H HN 0.335 nan 8.280 nan 0.000 0.508 19 I N 0.787 121.429 120.570 0.121 0.000 2.315 19 I HA -0.262 3.902 4.170 -0.011 0.000 0.248 19 I C 2.546 178.572 176.117 -0.152 0.000 1.117 19 I CA 1.077 62.377 61.300 -0.001 0.000 1.404 19 I CB -0.227 37.807 38.000 0.057 0.000 1.071 19 I HN 0.286 nan 8.210 nan 0.000 0.419 20 Q N 0.553 120.306 119.800 -0.078 0.000 2.364 20 Q HA -0.164 4.170 4.340 -0.011 0.000 0.209 20 Q C 1.781 177.704 176.000 -0.128 0.000 0.977 20 Q CA 0.972 56.714 55.803 -0.102 0.000 0.885 20 Q CB 0.012 28.750 28.738 0.000 0.000 0.941 20 Q HN 0.451 nan 8.270 nan 0.000 0.464 21 K N -0.070 120.241 120.400 -0.148 0.000 2.459 21 K HA 0.057 4.371 4.320 -0.011 0.000 0.193 21 K C 1.343 177.827 176.600 -0.193 0.000 1.030 21 K CA 0.401 56.586 56.287 -0.169 0.000 1.026 21 K CB 0.431 32.813 32.500 -0.197 0.000 0.809 21 K HN 0.222 nan 8.250 nan 0.000 0.504 22 L N -0.302 120.789 121.223 -0.219 0.000 2.590 22 L HA 0.098 4.431 4.340 -0.011 0.000 0.227 22 L C 0.800 177.551 176.870 -0.198 0.000 1.099 22 L CA 0.188 54.914 54.840 -0.190 0.000 0.872 22 L CB 0.873 42.832 42.059 -0.166 0.000 1.088 22 L HN -0.041 nan 8.230 nan 0.000 0.479 23 T N -1.812 112.586 114.554 -0.260 0.000 2.923 23 T HA 0.218 4.562 4.350 -0.011 0.000 0.311 23 T C 0.438 175.010 174.700 -0.213 0.000 1.183 23 T CA -0.157 61.777 62.100 -0.276 0.000 1.020 23 T CB 1.722 70.275 68.868 -0.525 0.000 1.165 23 T HN 0.025 nan 8.240 nan 0.000 0.482 24 S N 2.791 118.410 115.700 -0.136 0.000 2.577 24 S HA 0.356 4.820 4.470 -0.011 0.000 0.219 24 S C 0.449 175.012 174.600 -0.061 0.000 0.962 24 S CA -0.386 57.762 58.200 -0.086 0.000 0.921 24 S CB -0.628 62.540 63.200 -0.054 0.000 0.789 24 S HN 0.644 nan 8.310 nan 0.000 0.497 25 I N 2.510 123.033 120.570 -0.078 0.000 2.312 25 I HA 0.244 4.408 4.170 -0.011 0.000 0.291 25 I C -0.582 175.564 176.117 0.049 0.000 1.031 25 I CA -0.670 60.638 61.300 0.014 0.000 1.293 25 I CB 1.463 39.525 38.000 0.104 0.000 1.403 25 I HN -0.034 nan 8.210 nan 0.000 0.484 26 V N 9.241 129.195 119.914 0.065 0.000 2.339 26 V HA 0.215 4.329 4.120 -0.011 0.000 0.261 26 V C -2.063 174.104 176.094 0.123 0.000 1.058 26 V CA -1.643 60.710 62.300 0.088 0.000 0.897 26 V CB 0.201 32.056 31.823 0.052 0.000 1.052 26 V HN 0.568 nan 8.190 nan 0.000 0.480 27 P HA 0.188 nan 4.420 nan 0.000 0.276 27 P C 0.476 177.828 177.300 0.086 0.000 1.230 27 P CA -0.228 62.961 63.100 0.147 0.000 0.776 27 P CB 0.742 32.541 31.700 0.165 0.000 0.888 28 E N 2.806 123.039 120.200 0.054 0.000 2.473 28 E HA 0.148 4.491 4.350 -0.011 0.000 0.204 28 E C -0.103 176.507 176.600 0.018 0.000 0.994 28 E CA 0.082 56.502 56.400 0.033 0.000 0.945 28 E CB 0.162 29.875 29.700 0.022 0.000 0.990 28 E HN 0.345 nan 8.360 nan 0.000 0.493 29 I N 1.395 121.974 120.570 0.014 0.000 2.466 29 I HA 0.436 4.599 4.170 -0.011 0.000 0.289 29 I C -0.056 176.061 176.117 -0.000 0.000 1.026 29 I CA -1.134 60.166 61.300 0.001 0.000 1.078 29 I CB 2.216 40.209 38.000 -0.012 0.000 1.249 29 I HN 0.041 nan 8.210 nan 0.000 0.429 30 G N 6.701 115.503 108.800 0.003 0.000 2.356 30 G HA2 0.776 4.730 3.960 -0.011 0.000 0.322 30 G HA3 0.776 4.730 3.960 -0.011 0.000 0.322 30 G C -0.799 174.116 174.900 0.025 0.000 1.125 30 G CA -0.399 44.699 45.100 -0.003 0.000 0.885 30 G HN 0.487 nan 8.290 nan 0.000 0.467 31 I N 2.234 122.821 120.570 0.028 0.000 2.418 31 I HA 0.329 4.493 4.170 -0.011 0.000 0.287 31 I C -0.404 175.752 176.117 0.064 0.000 1.008 31 I CA -0.586 60.767 61.300 0.089 0.000 1.104 31 I CB 2.254 40.322 38.000 0.115 0.000 1.264 31 I HN 0.220 nan 8.210 nan 0.000 0.438 32 I N 5.392 126.013 120.570 0.085 0.000 2.307 32 I HA 0.241 4.405 4.170 -0.011 0.000 0.289 32 I C -0.253 175.892 176.117 0.047 0.000 1.021 32 I CA -0.442 60.892 61.300 0.056 0.000 1.224 32 I CB 1.107 39.135 38.000 0.045 0.000 1.376 32 I HN 0.571 nan 8.210 nan 0.000 0.470 33 C N 6.086 125.395 119.300 0.016 0.000 2.624 33 C HA 0.465 4.918 4.460 -0.011 0.000 0.397 33 C C 1.242 176.236 174.990 0.007 0.000 1.331 33 C CA -0.141 58.865 59.018 -0.020 0.000 1.716 33 C CB -0.958 26.762 27.740 -0.033 0.000 2.452 33 C HN 0.978 nan 8.230 nan 0.000 0.586 34 G N 1.994 110.796 108.800 0.003 0.000 3.122 34 G HA2 0.511 4.465 3.960 -0.011 0.000 0.180 34 G HA3 0.511 4.465 3.960 -0.011 0.000 0.180 34 G C -0.243 174.677 174.900 0.034 0.000 1.279 34 G CA -0.211 44.924 45.100 0.058 0.000 0.987 34 G HN 0.703 nan 8.290 nan 0.000 0.589 35 S N -0.756 114.987 115.700 0.070 0.000 2.593 35 S HA 0.366 4.829 4.470 -0.011 0.000 0.300 35 S C 1.559 176.181 174.600 0.037 0.000 1.267 35 S CA 1.520 59.758 58.200 0.064 0.000 1.065 35 S CB -0.231 63.028 63.200 0.098 0.000 0.807 35 S HN 2.363 nan 8.310 nan 0.000 0.499 36 G N 3.430 112.244 108.800 0.024 0.000 2.179 36 G HA2 -0.193 3.761 3.960 -0.011 0.000 0.260 36 G HA3 -0.193 3.761 3.960 -0.011 0.000 0.260 36 G C 0.326 175.180 174.900 -0.077 0.000 0.977 36 G CA 0.389 45.500 45.100 0.017 0.000 0.641 36 G HN 0.772 nan 8.290 nan 0.000 0.533 37 L N 1.083 122.241 121.223 -0.109 0.000 3.141 37 L HA 0.361 4.695 4.340 -0.011 0.000 0.267 37 L C 2.251 179.068 176.870 -0.089 0.000 1.281 37 L CA 0.408 55.148 54.840 -0.167 0.000 1.037 37 L CB 0.074 41.979 42.059 -0.257 0.000 1.407 37 L HN 0.244 nan 8.230 nan 0.000 0.566 38 G N 0.193 108.961 108.800 -0.053 0.000 2.414 38 G HA2 -0.194 3.760 3.960 -0.011 0.000 0.215 38 G HA3 -0.194 3.760 3.960 -0.011 0.000 0.215 38 G C 1.292 176.172 174.900 -0.033 0.000 1.188 38 G CA 0.219 45.299 45.100 -0.034 0.000 0.783 38 G HN 0.231 nan 8.290 nan 0.000 0.537 39 K N 0.192 120.574 120.400 -0.030 0.000 2.589 39 K HA 0.325 4.638 4.320 -0.011 0.000 0.204 39 K C 1.713 178.302 176.600 -0.020 0.000 1.029 39 K CA -0.318 55.957 56.287 -0.020 0.000 1.177 39 K CB 0.049 32.542 32.500 -0.012 0.000 0.902 39 K HN 0.281 nan 8.250 nan 0.000 0.501 40 L N -0.125 121.079 121.223 -0.032 0.000 2.127 40 L HA -0.012 4.322 4.340 -0.011 0.000 0.203 40 L C 2.183 179.048 176.870 -0.008 0.000 1.080 40 L CA 0.900 55.726 54.840 -0.022 0.000 0.768 40 L CB -0.162 41.870 42.059 -0.046 0.000 0.924 40 L HN 0.170 nan 8.230 nan 0.000 0.444 41 A N -0.076 122.734 122.820 -0.016 0.000 1.948 41 A HA -0.273 4.041 4.320 -0.011 0.000 0.220 41 A C 1.781 179.363 177.584 -0.003 0.000 1.177 41 A CA 2.131 54.161 52.037 -0.012 0.000 0.636 41 A CB -0.747 18.240 19.000 -0.021 0.000 0.815 41 A HN 0.527 nan 8.150 nan 0.000 0.449 42 D N -0.321 120.077 120.400 -0.003 0.000 2.144 42 D HA -0.079 4.555 4.640 -0.011 0.000 0.199 42 D C 1.948 178.254 176.300 0.009 0.000 0.984 42 D CA 1.474 55.476 54.000 0.002 0.000 0.834 42 D CB -0.684 40.116 40.800 0.001 0.000 0.955 42 D HN 0.461 nan 8.370 nan 0.000 0.465 43 G N 0.095 108.903 108.800 0.012 0.000 2.744 43 G HA2 0.008 3.962 3.960 -0.011 0.000 0.211 43 G HA3 0.008 3.962 3.960 -0.011 0.000 0.211 43 G C 0.554 175.467 174.900 0.023 0.000 1.143 43 G CA -0.074 45.038 45.100 0.020 0.000 0.788 43 G HN 0.137 nan 8.290 nan 0.000 0.534 44 V N 1.041 120.967 119.914 0.020 0.000 2.470 44 V HA 0.264 4.378 4.120 -0.011 0.000 0.276 44 V C 0.125 176.235 176.094 0.027 0.000 1.040 44 V CA -0.289 62.026 62.300 0.024 0.000 1.008 44 V CB 1.006 32.842 31.823 0.022 0.000 0.990 44 V HN 0.132 nan 8.190 nan 0.000 0.477 45 K N 2.386 122.803 120.400 0.029 0.000 2.132 45 K HA 0.465 4.779 4.320 -0.011 0.000 0.241 45 K C 0.204 176.825 176.600 0.034 0.000 1.000 45 K CA -0.630 55.674 56.287 0.028 0.000 0.911 45 K CB 0.326 32.841 32.500 0.025 0.000 1.093 45 K HN 0.643 nan 8.250 nan 0.000 0.460 46 D N 0.306 120.724 120.400 0.030 0.000 2.702 46 D HA -0.221 4.412 4.640 -0.011 0.000 0.233 46 D C -0.873 175.455 176.300 0.046 0.000 1.164 46 D CA 1.097 55.116 54.000 0.032 0.000 0.638 46 D CB -1.010 39.808 40.800 0.031 0.000 1.041 46 D HN 0.488 nan 8.370 nan 0.000 0.422 47 K N -0.088 120.340 120.400 0.046 0.000 2.118 47 K HA 0.600 4.913 4.320 -0.011 0.000 0.267 47 K C -0.454 176.186 176.600 0.066 0.000 0.991 47 K CA -0.959 55.367 56.287 0.066 0.000 0.916 47 K CB 1.684 34.216 32.500 0.053 0.000 1.041 47 K HN 0.099 nan 8.250 nan 0.000 0.455 48 I N 1.556 122.188 120.570 0.104 0.000 2.465 48 I HA 0.236 4.399 4.170 -0.011 0.000 0.291 48 I C -1.266 174.926 176.117 0.126 0.000 1.014 48 I CA -0.191 61.163 61.300 0.090 0.000 1.093 48 I CB 2.237 40.275 38.000 0.063 0.000 1.267 48 I HN 0.743 nan 8.210 nan 0.000 0.431 49 T N 8.528 123.127 114.554 0.075 0.000 2.738 49 T HA 0.536 4.879 4.350 -0.011 0.000 0.298 49 T C 0.066 174.803 174.700 0.061 0.000 0.962 49 T CA -0.074 62.062 62.100 0.059 0.000 0.972 49 T CB 0.004 68.881 68.868 0.015 0.000 0.928 49 T HN 0.355 nan 8.240 nan 0.000 0.474 50 I N 6.292 126.920 120.570 0.095 0.000 2.330 50 I HA 0.284 4.448 4.170 -0.011 0.000 0.286 50 I C -2.311 173.831 176.117 0.042 0.000 1.025 50 I CA -2.689 58.662 61.300 0.085 0.000 1.197 50 I CB 1.372 39.458 38.000 0.143 0.000 1.358 50 I HN 0.248 nan 8.210 nan 0.000 0.467 51 P HA -0.020 nan 4.420 nan 0.000 0.268 51 P C 0.222 177.572 177.300 0.084 0.000 1.205 51 P CA -0.017 63.066 63.100 -0.028 0.000 0.771 51 P CB 0.342 32.037 31.700 -0.009 0.000 0.858 52 Y N 1.119 121.408 120.300 -0.020 0.000 2.241 52 Y HA -0.205 4.338 4.550 -0.011 0.000 0.286 52 Y C 2.447 178.385 175.900 0.065 0.000 1.166 52 Y CA 1.891 59.999 58.100 0.013 0.000 1.203 52 Y CB -2.357 36.251 38.460 0.247 0.000 0.977 52 Y HN 0.366 nan 8.280 nan 0.000 0.529 53 T N -2.114 112.567 114.554 0.212 0.000 2.897 53 T HA -0.193 4.151 4.350 -0.011 0.000 0.271 53 T C 1.608 176.364 174.700 0.093 0.000 1.084 53 T CA 1.430 63.612 62.100 0.136 0.000 1.123 53 T CB -0.217 68.706 68.868 0.091 0.000 0.865 53 T HN 0.286 nan 8.240 nan 0.000 0.496 54 K N 0.327 120.781 120.400 0.091 0.000 2.426 54 K HA 0.302 4.615 4.320 -0.011 0.000 0.193 54 K C 0.071 176.710 176.600 0.064 0.000 1.028 54 K CA 0.172 56.513 56.287 0.089 0.000 1.047 54 K CB 0.144 32.708 32.500 0.106 0.000 0.821 54 K HN 0.479 nan 8.250 nan 0.000 0.513 55 I N 2.600 123.177 120.570 0.012 0.000 2.359 55 I HA 0.214 4.378 4.170 -0.011 0.000 0.284 55 I C -2.517 173.525 176.117 -0.124 0.000 1.018 55 I CA -2.719 58.514 61.300 -0.112 0.000 1.173 55 I CB 1.186 39.161 38.000 -0.042 0.000 1.326 55 I HN -0.298 nan 8.210 nan 0.000 0.462 56 P HA 0.064 nan 4.420 nan 0.000 0.264 56 P C 0.091 177.355 177.300 -0.061 0.000 1.193 56 P CA 0.407 63.407 63.100 -0.168 0.000 0.763 56 P CB 0.297 31.860 31.700 -0.228 0.000 0.810 57 N N -0.457 118.230 118.700 -0.022 0.000 2.900 57 N HA -0.236 4.498 4.740 -0.011 0.000 0.240 57 N C -0.094 175.391 175.510 -0.040 0.000 0.953 57 N CA 0.846 53.877 53.050 -0.032 0.000 0.950 57 N CB -1.870 36.593 38.487 -0.040 0.000 1.102 57 N HN 0.403 nan 8.380 nan 0.000 0.593 58 F N 2.620 122.492 119.950 -0.131 0.000 2.471 58 F HA 0.308 4.826 4.527 -0.014 0.000 0.353 58 F C -1.616 174.065 175.800 -0.198 0.000 1.113 58 F CA -1.451 56.438 58.000 -0.184 0.000 1.262 58 F CB 0.649 39.559 39.000 -0.150 0.000 1.146 58 F HN -0.134 nan 8.300 nan 0.000 0.578 59 P HA 0.066 nan 4.420 nan 0.000 0.269 59 P C -1.500 175.858 177.300 0.097 0.000 1.215 59 P CA -0.138 62.656 63.100 -0.510 0.000 0.780 59 P CB 0.510 31.337 31.700 -1.455 0.000 0.898 60 Q N 0.722 120.694 119.800 0.287 0.000 2.333 60 Q HA 0.607 4.941 4.340 -0.011 0.000 0.267 60 Q C -0.314 175.984 176.000 0.498 0.000 1.012 60 Q CA -0.170 55.904 55.803 0.453 0.000 0.824 60 Q CB 2.414 31.321 28.738 0.282 0.000 1.290 60 Q HN 0.354 nan 8.270 nan 0.000 0.449 61 T N 0.047 114.835 114.554 0.390 0.000 2.762 61 T HA 0.568 4.912 4.350 -0.011 0.000 0.301 61 T C -0.755 173.978 174.700 0.054 0.000 1.299 61 T CA -0.235 61.958 62.100 0.154 0.000 1.005 61 T CB 1.598 70.293 68.868 -0.289 0.000 1.377 61 T HN 0.455 nan 8.240 nan 0.000 0.504 67 S N 1.174 116.845 115.700 -0.048 0.000 2.563 67 S HA 0.438 4.902 4.470 -0.011 0.000 0.284 67 S C 1.362 175.815 174.600 -0.245 0.000 1.331 67 S CA 0.455 58.608 58.200 -0.079 0.000 1.047 67 S CB -0.084 63.094 63.200 -0.037 0.000 0.859 67 S HN 1.907 nan 8.310 nan 0.000 0.514 68 G N 3.197 111.740 108.800 -0.429 0.000 2.614 68 G HA2 0.247 4.201 3.960 -0.011 0.000 0.239 68 G HA3 0.247 4.201 3.960 -0.011 0.000 0.239 68 G C -0.418 173.669 174.900 -1.356 0.000 1.240 68 G CA -0.492 44.017 45.100 -0.985 0.000 0.842 68 G HN 0.814 nan 8.290 nan 0.000 0.584 69 N N -0.467 117.635 118.700 -0.996 0.000 2.238 69 N HA 0.310 5.043 4.740 -0.011 0.000 0.302 69 N C -1.460 173.964 175.510 -0.143 0.000 1.072 69 N CA -0.646 52.115 53.050 -0.481 0.000 0.792 69 N CB 2.444 40.797 38.487 -0.222 0.000 1.425 69 N HN 0.192 nan 8.380 nan 0.000 0.478 70 L N 2.736 123.994 121.223 0.058 0.000 2.262 70 L HA 0.521 4.855 4.340 -0.011 0.000 0.288 70 L C -0.528 176.334 176.870 -0.012 0.000 1.035 70 L CA -0.288 54.581 54.840 0.048 0.000 0.820 70 L CB 0.255 42.345 42.059 0.052 0.000 1.204 70 L HN 0.446 nan 8.230 nan 0.000 0.424 71 I N 5.180 125.668 120.570 -0.137 0.000 2.330 71 I HA 0.307 4.470 4.170 -0.011 0.000 0.289 71 I C -0.637 175.372 176.117 -0.181 0.000 1.001 71 I CA -0.294 60.968 61.300 -0.063 0.000 1.193 71 I CB 0.616 38.588 38.000 -0.046 0.000 1.345 71 I HN 0.330 nan 8.210 nan 0.000 0.461 72 F N 3.932 123.888 119.950 0.010 0.000 2.432 72 F HA 0.868 5.386 4.527 -0.014 0.000 0.329 72 F C 0.920 176.726 175.800 0.011 0.000 1.076 72 F CA -0.232 57.776 58.000 0.013 0.000 1.018 72 F CB 1.929 40.935 39.000 0.010 0.000 1.201 72 F HN 0.552 nan 8.300 nan 0.000 0.489 73 G N 0.282 109.196 108.800 0.190 0.000 2.344 73 G HA2 0.360 4.314 3.960 -0.011 0.000 0.282 73 G HA3 0.360 4.314 3.960 -0.011 0.000 0.282 73 G C -1.711 173.237 174.900 0.079 0.000 1.281 73 G CA -0.871 44.297 45.100 0.113 0.000 0.877 73 G HN 0.524 nan 8.290 nan 0.000 0.494 74 T N 0.600 115.187 114.554 0.055 0.000 2.807 74 T HA 0.627 4.971 4.350 -0.011 0.000 0.279 74 T C -1.175 173.545 174.700 0.034 0.000 0.993 74 T CA -0.225 61.900 62.100 0.042 0.000 0.970 74 T CB 1.616 70.505 68.868 0.035 0.000 0.950 74 T HN 0.755 nan 8.240 nan 0.000 0.441 75 L N 3.023 124.264 121.223 0.030 0.000 2.406 75 L HA 0.524 4.858 4.340 -0.011 0.000 0.272 75 L C 0.245 177.130 176.870 0.024 0.000 0.980 75 L CA 0.152 55.010 54.840 0.029 0.000 0.831 75 L CB 1.369 43.448 42.059 0.033 0.000 1.253 75 L HN 0.794 nan 8.230 nan 0.000 0.406 76 S N 3.743 119.458 115.700 0.025 0.000 3.614 76 S HA -0.121 4.342 4.470 -0.011 0.000 0.360 76 S C 1.175 175.783 174.600 0.013 0.000 1.023 76 S CA 1.383 59.595 58.200 0.020 0.000 1.114 76 S CB -1.766 61.444 63.200 0.018 0.000 0.907 76 S HN 1.939 nan 8.310 nan 0.000 0.470 77 G N -0.413 108.397 108.800 0.016 0.000 2.184 77 G HA2 -0.326 3.628 3.960 -0.011 0.000 0.264 77 G HA3 -0.326 3.628 3.960 -0.011 0.000 0.264 77 G C -0.050 174.857 174.900 0.013 0.000 0.975 77 G CA 0.517 45.625 45.100 0.013 0.000 0.642 77 G HN 0.619 nan 8.290 nan 0.000 0.536 78 R N -0.059 120.449 120.500 0.013 0.000 2.711 78 R HA 0.501 4.835 4.340 -0.011 0.000 0.284 78 R C -0.107 176.208 176.300 0.025 0.000 0.968 78 R CA -1.017 55.091 56.100 0.013 0.000 0.924 78 R CB 1.024 31.324 30.300 0.001 0.000 1.162 78 R HN 0.041 nan 8.270 nan 0.000 0.465 79 K N 2.220 122.640 120.400 0.033 0.000 2.349 79 K HA 0.218 4.531 4.320 -0.011 0.000 0.288 79 K C 0.228 176.859 176.600 0.052 0.000 1.058 79 K CA -0.172 56.148 56.287 0.055 0.000 0.953 79 K CB 0.645 33.185 32.500 0.067 0.000 0.997 79 K HN 0.509 nan 8.250 nan 0.000 0.477 80 V N -0.256 119.688 119.914 0.051 0.000 2.914 80 V HA 0.622 4.736 4.120 -0.011 0.000 0.314 80 V C -0.604 175.459 176.094 -0.052 0.000 1.084 80 V CA -1.120 61.186 62.300 0.010 0.000 0.963 80 V CB 2.166 33.989 31.823 0.002 0.000 1.025 80 V HN 0.338 nan 8.190 nan 0.000 0.432 81 V N 3.938 123.755 119.914 -0.161 0.000 2.448 81 V HA 0.733 4.847 4.120 -0.011 0.000 0.295 81 V C -0.641 175.293 176.094 -0.267 0.000 1.025 81 V CA -0.247 61.773 62.300 -0.466 0.000 0.859 81 V CB 1.832 33.212 31.823 -0.737 0.000 0.988 81 V HN 0.914 nan 8.190 nan 0.000 0.431 82 V N 8.082 127.846 119.914 -0.251 0.000 2.384 82 V HA 0.449 4.563 4.120 -0.011 0.000 0.287 82 V C 0.282 176.330 176.094 -0.078 0.000 1.020 82 V CA -0.473 61.762 62.300 -0.108 0.000 0.850 82 V CB 1.652 33.437 31.823 -0.064 0.000 0.987 82 V HN 0.889 nan 8.190 nan 0.000 0.436 83 M N 4.560 124.158 119.600 -0.003 0.000 2.108 83 M HA 0.303 4.776 4.480 -0.011 0.000 0.347 83 M C -0.003 176.332 176.300 0.058 0.000 1.326 83 M CA 0.161 55.517 55.300 0.094 0.000 1.126 83 M CB 0.653 33.337 32.600 0.139 0.000 1.606 83 M HN 0.679 nan 8.290 nan 0.000 0.462 84 Q N 3.342 123.157 119.800 0.025 0.000 2.466 84 Q HA 0.497 4.830 4.340 -0.011 0.000 0.242 84 Q C -0.566 175.361 176.000 -0.123 0.000 1.046 84 Q CA -0.266 55.500 55.803 -0.061 0.000 0.841 84 Q CB 1.008 29.682 28.738 -0.106 0.000 1.193 84 Q HN 0.960 nan 8.270 nan 0.000 0.508 85 G N 3.792 112.544 108.800 -0.081 0.000 3.435 85 G HA2 -0.122 3.832 3.960 -0.011 0.000 0.683 85 G HA3 -0.122 3.832 3.960 -0.011 0.000 0.683 85 G C -0.986 173.788 174.900 -0.209 0.000 1.189 85 G CA -0.620 44.390 45.100 -0.150 0.000 1.069 85 G HN 0.692 nan 8.290 nan 0.000 0.508 86 R N 0.853 121.116 120.500 -0.395 0.000 2.923 86 R HA 0.890 5.224 4.340 -0.011 0.000 0.252 86 R C -1.113 174.615 176.300 -0.954 0.000 1.130 86 R CA -1.172 54.599 56.100 -0.549 0.000 1.043 86 R CB 1.320 31.401 30.300 -0.364 0.000 1.205 86 R HN 0.306 nan 8.270 nan 0.000 0.495 87 F N 0.546 120.189 119.950 -0.511 0.000 2.366 87 F HA 0.352 4.871 4.527 -0.013 0.000 0.366 87 F C -0.267 175.333 175.800 -0.333 0.000 1.096 87 F CA -0.757 56.907 58.000 -0.560 0.000 1.060 87 F CB 1.203 39.710 39.000 -0.822 0.000 1.282 87 F HN 0.439 nan 8.300 nan 0.000 0.450 88 H N 3.172 122.275 119.070 0.055 0.000 2.502 88 H HA 0.239 4.788 4.556 -0.011 0.000 0.327 88 H C 1.069 176.241 175.328 -0.260 0.000 1.099 88 H CA -0.799 55.096 56.048 -0.256 0.000 1.323 88 H CB 1.296 30.562 29.762 -0.826 0.000 1.450 88 H HN 0.515 nan 8.280 nan 0.000 0.502 89 M N 1.970 121.557 119.600 -0.021 0.000 2.213 89 M HA -0.153 4.320 4.480 -0.011 0.000 0.263 89 M C 1.643 177.924 176.300 -0.032 0.000 1.062 89 M CA 1.352 56.667 55.300 0.026 0.000 1.105 89 M CB -0.841 31.814 32.600 0.092 0.000 1.385 89 M HN 0.781 nan 8.290 nan 0.000 0.417 90 Y N 0.387 120.748 120.300 0.100 0.000 2.483 90 Y HA -0.027 4.517 4.550 -0.010 0.000 0.291 90 Y C 1.657 177.544 175.900 -0.022 0.000 1.143 90 Y CA 0.570 58.681 58.100 0.018 0.000 1.289 90 Y CB -1.310 37.137 38.460 -0.021 0.000 0.983 90 Y HN 0.189 nan 8.280 nan 0.000 0.556 91 E N 0.665 120.729 120.200 -0.227 0.000 2.427 91 E HA 0.075 4.419 4.350 -0.011 0.000 0.196 91 E C 1.784 178.183 176.600 -0.335 0.000 1.028 91 E CA 0.868 57.129 56.400 -0.233 0.000 0.864 91 E CB -0.214 29.248 29.700 -0.397 0.000 0.813 91 E HN 0.738 nan 8.360 nan 0.000 0.514 92 G N 0.794 109.459 108.800 -0.226 0.000 2.159 92 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.227 92 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.227 92 G C -0.131 174.671 174.900 -0.164 0.000 0.986 92 G CA -0.153 44.845 45.100 -0.170 0.000 0.651 92 G HN 0.145 nan 8.290 nan 0.000 0.523 93 Y N 2.209 122.496 120.300 -0.021 0.000 2.480 93 Y HA 0.416 4.961 4.550 -0.009 0.000 0.338 93 Y C 1.537 177.401 175.900 -0.061 0.000 1.220 93 Y CA 0.021 58.101 58.100 -0.034 0.000 1.430 93 Y CB 0.655 39.111 38.460 -0.007 0.000 1.311 93 Y HN 0.431 nan 8.280 nan 0.000 0.575 94 S N 1.364 117.120 115.700 0.094 0.000 2.632 94 S HA 0.149 4.612 4.470 -0.011 0.000 0.267 94 S C 0.933 175.508 174.600 -0.041 0.000 1.276 94 S CA -0.781 57.418 58.200 -0.000 0.000 0.998 94 S CB 0.786 63.964 63.200 -0.037 0.000 0.953 94 S HN 0.685 nan 8.310 nan 0.000 0.547 95 N N 1.583 120.252 118.700 -0.052 0.000 2.104 95 N HA -0.136 4.598 4.740 -0.011 0.000 0.190 95 N C 1.120 176.544 175.510 -0.142 0.000 1.024 95 N CA 1.614 54.618 53.050 -0.077 0.000 0.853 95 N CB -0.720 37.728 38.487 -0.065 0.000 1.008 95 N HN 0.677 nan 8.380 nan 0.000 0.424 96 D N 0.103 120.413 120.400 -0.151 0.000 2.144 96 D HA -0.074 4.559 4.640 -0.011 0.000 0.199 96 D C 1.614 177.737 176.300 -0.295 0.000 0.984 96 D CA 1.031 54.910 54.000 -0.201 0.000 0.834 96 D CB -0.257 40.446 40.800 -0.162 0.000 0.955 96 D HN 0.235 nan 8.370 nan 0.000 0.465 97 T N 0.687 115.057 114.554 -0.307 0.000 2.708 97 T HA -0.097 4.247 4.350 -0.011 0.000 0.266 97 T C 2.262 176.556 174.700 -0.676 0.000 1.037 97 T CA 0.801 62.590 62.100 -0.519 0.000 1.146 97 T CB -0.213 68.395 68.868 -0.434 0.000 0.865 97 T HN -0.036 nan 8.240 nan 0.000 0.435 98 V N 1.597 121.256 119.914 -0.424 0.000 2.358 98 V HA -0.126 3.987 4.120 -0.011 0.000 0.246 98 V C 2.832 178.733 176.094 -0.322 0.000 1.047 98 V CA 1.647 63.747 62.300 -0.334 0.000 1.035 98 V CB -1.138 30.599 31.823 -0.142 0.000 0.658 98 V HN 0.514 nan 8.190 nan 0.000 0.452 99 A N -0.342 122.299 122.820 -0.299 0.000 1.930 99 A HA -0.146 4.168 4.320 -0.011 0.000 0.217 99 A C 2.216 179.587 177.584 -0.356 0.000 1.175 99 A CA 1.808 53.671 52.037 -0.291 0.000 0.627 99 A CB -0.494 18.342 19.000 -0.273 0.000 0.815 99 A HN 0.494 nan 8.150 nan 0.000 0.443 100 L N 0.085 121.054 121.223 -0.422 0.000 2.012 100 L HA -0.098 4.235 4.340 -0.011 0.000 0.210 100 L C -0.734 175.900 176.870 -0.393 0.000 1.073 100 L CA 2.051 56.634 54.840 -0.429 0.000 0.748 100 L CB -0.806 40.968 42.059 -0.476 0.000 0.891 100 L HN 0.198 nan 8.230 nan 0.000 0.431 101 P HA -0.187 nan 4.420 nan 0.000 0.216 101 P C 1.745 178.992 177.300 -0.088 0.000 1.150 101 P CA 1.405 64.341 63.100 -0.272 0.000 0.837 101 P CB -0.118 31.405 31.700 -0.295 0.000 0.786 102 I N -0.775 119.709 120.570 -0.143 0.000 2.252 102 I HA -0.144 4.020 4.170 -0.011 0.000 0.245 102 I C 2.260 178.321 176.117 -0.094 0.000 1.102 102 I CA 1.481 62.725 61.300 -0.093 0.000 1.385 102 I CB -1.370 36.563 38.000 -0.112 0.000 1.064 102 I HN 0.008 nan 8.210 nan 0.000 0.414 103 R N 0.105 120.482 120.500 -0.205 0.000 2.115 103 R HA -0.047 4.287 4.340 -0.011 0.000 0.226 103 R C 2.378 178.673 176.300 -0.009 0.000 1.100 103 R CA 0.731 56.678 56.100 -0.256 0.000 0.980 103 R CB -0.225 29.582 30.300 -0.821 0.000 0.875 103 R HN 0.187 nan 8.270 nan 0.000 0.445 104 V N 1.414 121.322 119.914 -0.010 0.000 2.295 104 V HA -0.290 3.824 4.120 -0.011 0.000 0.246 104 V C 2.358 178.526 176.094 0.122 0.000 1.049 104 V CA 1.780 64.136 62.300 0.094 0.000 1.024 104 V CB -0.361 31.559 31.823 0.161 0.000 0.648 104 V HN 0.319 nan 8.190 nan 0.000 0.447 105 M N -0.397 119.262 119.600 0.098 0.000 2.089 105 M HA -0.288 4.186 4.480 -0.011 0.000 0.257 105 M C 2.325 178.683 176.300 0.096 0.000 1.071 105 M CA 2.339 57.695 55.300 0.094 0.000 1.096 105 M CB -0.514 32.117 32.600 0.051 0.000 1.330 105 M HN 0.223 nan 8.290 nan 0.000 0.403 106 K N 1.066 121.523 120.400 0.095 0.000 2.020 106 K HA -0.125 4.189 4.320 -0.011 0.000 0.212 106 K C 1.574 178.248 176.600 0.122 0.000 1.050 106 K CA 1.686 58.043 56.287 0.117 0.000 0.929 106 K CB -0.631 31.978 32.500 0.181 0.000 0.714 106 K HN 0.333 nan 8.250 nan 0.000 0.443 107 L N 0.322 121.634 121.223 0.148 0.000 2.131 107 L HA -0.130 4.204 4.340 -0.011 0.000 0.210 107 L C 2.268 179.197 176.870 0.098 0.000 1.092 107 L CA 1.004 55.908 54.840 0.107 0.000 0.759 107 L CB -0.461 41.653 42.059 0.092 0.000 0.903 107 L HN 0.211 nan 8.230 nan 0.000 0.435 108 L N -0.392 120.904 121.223 0.122 0.000 2.376 108 L HA -0.032 4.302 4.340 -0.011 0.000 0.219 108 L C 1.497 178.438 176.870 0.118 0.000 1.133 108 L CA 0.923 55.847 54.840 0.141 0.000 0.816 108 L CB -0.396 41.797 42.059 0.223 0.000 0.933 108 L HN 0.553 nan 8.230 nan 0.000 0.449 109 G N -0.959 107.898 108.800 0.095 0.000 2.183 109 G HA2 -0.197 3.757 3.960 -0.011 0.000 0.168 109 G HA3 -0.197 3.757 3.960 -0.011 0.000 0.168 109 G C 0.136 175.073 174.900 0.062 0.000 1.008 109 G CA -0.293 44.850 45.100 0.071 0.000 0.677 109 G HN -0.000 nan 8.290 nan 0.000 0.498 110 V N 1.720 121.674 119.914 0.067 0.000 2.599 110 V HA 0.268 4.382 4.120 -0.011 0.000 0.300 110 V C 1.300 177.413 176.094 0.032 0.000 1.034 110 V CA 0.687 63.015 62.300 0.047 0.000 1.115 110 V CB 1.418 33.267 31.823 0.043 0.000 0.934 110 V HN 0.262 nan 8.190 nan 0.000 0.485 111 K N 4.248 124.660 120.400 0.019 0.000 2.399 111 K HA 0.435 4.748 4.320 -0.011 0.000 0.196 111 K C 0.030 176.629 176.600 -0.001 0.000 1.117 111 K CA 0.525 56.817 56.287 0.009 0.000 0.965 111 K CB 0.885 33.387 32.500 0.004 0.000 0.983 111 K HN 0.513 nan 8.250 nan 0.000 0.531 112 I N 1.710 122.278 120.570 -0.003 0.000 2.533 112 I HA 0.229 4.393 4.170 -0.011 0.000 0.290 112 I C -1.309 174.808 176.117 -0.001 0.000 1.056 112 I CA -1.236 60.059 61.300 -0.010 0.000 1.057 112 I CB 2.401 40.383 38.000 -0.030 0.000 1.240 112 I HN -0.195 nan 8.210 nan 0.000 0.423 113 L N 7.442 128.669 121.223 0.007 0.000 2.287 113 L HA 0.605 4.938 4.340 -0.011 0.000 0.287 113 L C -0.914 175.984 176.870 0.047 0.000 1.022 113 L CA -0.030 54.821 54.840 0.019 0.000 0.814 113 L CB 1.185 43.248 42.059 0.006 0.000 1.217 113 L HN 0.521 nan 8.230 nan 0.000 0.420 114 M N 6.150 125.794 119.600 0.073 0.000 2.227 114 M HA 0.577 5.050 4.480 -0.011 0.000 0.335 114 M C -1.092 175.347 176.300 0.232 0.000 1.053 114 M CA -0.750 54.630 55.300 0.132 0.000 0.973 114 M CB 2.036 34.650 32.600 0.022 0.000 1.623 114 M HN 0.468 nan 8.290 nan 0.000 0.434 115 V N 3.055 123.091 119.914 0.203 0.000 2.760 115 V HA 0.794 4.908 4.120 -0.011 0.000 0.309 115 V C -0.793 175.412 176.094 0.184 0.000 1.077 115 V CA -0.275 62.129 62.300 0.173 0.000 0.910 115 V CB 2.421 34.276 31.823 0.052 0.000 1.008 115 V HN 0.973 nan 8.190 nan 0.000 0.424 116 S N 4.571 120.350 115.700 0.131 0.000 2.578 116 S HA 0.869 5.332 4.470 -0.011 0.000 0.301 116 S C -0.680 173.958 174.600 0.063 0.000 1.091 116 S CA -0.564 57.680 58.200 0.073 0.000 1.032 116 S CB 1.820 64.974 63.200 -0.076 0.000 1.064 116 S HN 1.390 nan 8.310 nan 0.000 0.508 117 N N -0.221 118.534 118.700 0.092 0.000 2.732 117 N HA 0.675 5.408 4.740 -0.011 0.000 0.259 117 N C -1.375 174.236 175.510 0.168 0.000 1.402 117 N CA -0.907 52.222 53.050 0.132 0.000 0.829 117 N CB 1.100 39.666 38.487 0.131 0.000 1.495 117 N HN 0.903 nan 8.380 nan 0.000 0.511 118 A N -0.451 122.473 122.820 0.174 0.000 2.306 118 A HA 0.896 5.210 4.320 -0.011 0.000 0.314 118 A C -0.438 177.262 177.584 0.193 0.000 1.164 118 A CA -0.121 52.016 52.037 0.165 0.000 0.822 118 A CB 0.122 19.205 19.000 0.139 0.000 1.130 118 A HN 1.129 nan 8.150 nan 0.000 0.496 119 A N 1.154 124.071 122.820 0.161 0.000 2.539 119 A HA 0.788 5.101 4.320 -0.011 0.000 0.296 119 A C 0.120 177.741 177.584 0.061 0.000 1.073 119 A CA -0.081 52.029 52.037 0.122 0.000 0.700 119 A CB 1.137 20.229 19.000 0.153 0.000 1.296 119 A HN 1.855 nan 8.150 nan 0.000 0.405 120 G N -0.044 108.770 108.800 0.024 0.000 2.390 120 G HA2 0.504 4.457 3.960 -0.011 0.000 0.270 120 G HA3 0.504 4.457 3.960 -0.011 0.000 0.270 120 G C 0.390 175.273 174.900 -0.028 0.000 1.211 120 G CA 0.234 45.332 45.100 -0.004 0.000 0.842 120 G HN 1.311 nan 8.290 nan 0.000 0.519 121 G N 1.202 109.978 108.800 -0.039 0.000 2.394 121 G HA2 0.384 4.338 3.960 -0.011 0.000 0.298 121 G HA3 0.384 4.338 3.960 -0.011 0.000 0.298 121 G C 0.854 175.722 174.900 -0.052 0.000 1.087 121 G CA -0.483 44.586 45.100 -0.052 0.000 1.035 121 G HN 0.529 nan 8.290 nan 0.000 0.420 122 L N 2.512 123.706 121.223 -0.049 0.000 2.130 122 L HA 0.088 4.422 4.340 -0.011 0.000 0.200 122 L C 1.657 178.504 176.870 -0.038 0.000 1.075 122 L CA -0.115 54.700 54.840 -0.041 0.000 0.768 122 L CB -0.287 41.749 42.059 -0.037 0.000 0.933 122 L HN 0.452 nan 8.230 nan 0.000 0.451 123 N N 1.455 120.131 118.700 -0.040 0.000 2.359 123 N HA -0.126 4.607 4.740 -0.011 0.000 0.261 123 N C 0.708 176.190 175.510 -0.048 0.000 1.267 123 N CA 0.353 53.381 53.050 -0.037 0.000 0.864 123 N CB 0.739 39.202 38.487 -0.041 0.000 1.063 123 N HN 0.076 nan 8.380 nan 0.000 0.474 124 R N 1.727 122.209 120.500 -0.030 0.000 2.316 124 R HA -0.037 4.296 4.340 -0.011 0.000 0.202 124 R C 1.488 177.771 176.300 -0.029 0.000 1.029 124 R CA 0.609 56.692 56.100 -0.029 0.000 1.018 124 R CB -0.483 29.807 30.300 -0.017 0.000 0.888 124 R HN 0.715 nan 8.270 nan 0.000 0.471 125 S N -0.582 115.100 115.700 -0.029 0.000 2.548 125 S HA 0.136 4.599 4.470 -0.011 0.000 0.215 125 S C 0.986 175.550 174.600 -0.061 0.000 0.976 125 S CA -0.299 57.895 58.200 -0.011 0.000 0.908 125 S CB 0.002 63.223 63.200 0.036 0.000 0.781 125 S HN 0.069 nan 8.310 nan 0.000 0.519 126 L N 2.011 123.147 121.223 -0.146 0.000 2.426 126 L HA 0.353 4.687 4.340 -0.011 0.000 0.271 126 L C 0.316 177.107 176.870 -0.131 0.000 1.169 126 L CA -0.047 54.642 54.840 -0.251 0.000 0.836 126 L CB 0.555 42.467 42.059 -0.245 0.000 1.112 126 L HN 0.150 nan 8.230 nan 0.000 0.465 127 K N 2.194 122.524 120.400 -0.115 0.000 2.208 127 K HA 0.401 4.714 4.320 -0.011 0.000 0.247 127 K C -0.810 175.740 176.600 -0.083 0.000 0.953 127 K CA -1.224 55.021 56.287 -0.069 0.000 0.837 127 K CB 2.075 34.555 32.500 -0.033 0.000 1.131 127 K HN 0.219 nan 8.250 nan 0.000 0.431 128 L N 1.704 122.883 121.223 -0.073 0.000 2.615 128 L HA -0.025 4.308 4.340 -0.011 0.000 0.284 128 L C 1.092 177.901 176.870 -0.101 0.000 1.237 128 L CA 2.107 56.901 54.840 -0.077 0.000 0.905 128 L CB -0.352 41.668 42.059 -0.065 0.000 1.149 128 L HN 0.989 nan 8.230 nan 0.000 0.499 129 G N 2.275 111.002 108.800 -0.122 0.000 2.176 129 G HA2 -0.252 3.702 3.960 -0.011 0.000 0.253 129 G HA3 -0.252 3.702 3.960 -0.011 0.000 0.253 129 G C 0.240 174.922 174.900 -0.363 0.000 0.979 129 G CA 0.173 45.151 45.100 -0.203 0.000 0.641 129 G HN 0.675 nan 8.290 nan 0.000 0.530 130 D N -0.189 120.069 120.400 -0.236 0.000 2.368 130 D HA 0.505 5.139 4.640 -0.011 0.000 0.240 130 D C 0.531 176.705 176.300 -0.209 0.000 1.169 130 D CA 0.208 54.084 54.000 -0.206 0.000 0.906 130 D CB 0.247 41.017 40.800 -0.051 0.000 1.187 130 D HN 0.185 nan 8.370 nan 0.000 0.435 131 F N 0.094 120.177 119.950 0.221 0.000 2.420 131 F HA 0.355 4.879 4.527 -0.006 0.000 0.342 131 F C 0.255 176.247 175.800 0.321 0.000 1.113 131 F CA -0.961 57.218 58.000 0.298 0.000 1.059 131 F CB 1.313 40.552 39.000 0.398 0.000 1.128 131 F HN -0.141 nan 8.300 nan 0.000 0.475 132 V N 5.577 125.757 119.914 0.444 0.000 2.304 132 V HA 0.268 4.381 4.120 -0.011 0.000 0.278 132 V C 0.211 176.463 176.094 0.262 0.000 1.018 132 V CA -0.738 61.751 62.300 0.315 0.000 0.814 132 V CB 0.925 32.857 31.823 0.181 0.000 1.021 132 V HN 0.585 nan 8.190 nan 0.000 0.440 133 I N 5.220 125.963 120.570 0.288 0.000 2.668 133 I HA 0.022 4.186 4.170 -0.011 0.000 0.285 133 I C 0.020 176.122 176.117 -0.025 0.000 1.168 133 I CA -0.112 61.258 61.300 0.116 0.000 1.424 133 I CB 0.647 38.797 38.000 0.250 0.000 1.377 133 I HN 0.370 nan 8.210 nan 0.000 0.560 134 L N 8.348 129.432 121.223 -0.231 0.000 2.477 134 L HA 0.024 4.358 4.340 -0.011 0.000 0.272 134 L C 1.341 177.957 176.870 -0.423 0.000 1.157 134 L CA 0.641 55.211 54.840 -0.450 0.000 0.889 134 L CB 0.305 41.797 42.059 -0.945 0.000 1.158 134 L HN 0.600 nan 8.230 nan 0.000 0.473 135 K N 0.098 120.358 120.400 -0.234 0.000 2.360 135 K HA 0.319 4.633 4.320 -0.011 0.000 0.196 135 K C -0.024 176.580 176.600 0.006 0.000 1.049 135 K CA -0.155 56.109 56.287 -0.039 0.000 1.049 135 K CB 0.762 33.287 32.500 0.042 0.000 0.881 135 K HN 0.465 nan 8.250 nan 0.000 0.542 136 D N -0.003 120.301 120.400 -0.160 0.000 2.725 136 D HA 0.198 4.832 4.640 -0.011 0.000 0.292 136 D C -1.659 174.645 176.300 0.008 0.000 1.288 136 D CA -0.539 53.470 54.000 0.014 0.000 0.784 136 D CB 1.330 42.153 40.800 0.039 0.000 1.308 136 D HN 0.313 nan 8.370 nan 0.000 0.429 137 H N -1.119 118.068 119.070 0.196 0.000 2.990 137 H HA 0.651 5.199 4.556 -0.013 0.000 0.343 137 H C -1.047 174.402 175.328 0.202 0.000 1.270 137 H CA -0.934 55.238 56.048 0.206 0.000 1.118 137 H CB 1.239 31.167 29.762 0.276 0.000 1.861 137 H HN 0.261 nan 8.280 nan 0.000 0.544 138 I N 2.204 123.060 120.570 0.476 0.000 2.439 138 I HA 0.114 4.278 4.170 -0.011 0.000 0.285 138 I C -1.157 175.209 176.117 0.415 0.000 1.021 138 I CA -0.645 60.886 61.300 0.384 0.000 1.091 138 I CB 2.034 40.159 38.000 0.208 0.000 1.242 138 I HN 0.574 nan 8.210 nan 0.000 0.439 139 Y N 7.281 127.737 120.300 0.259 0.000 2.907 139 Y HA 0.315 4.861 4.550 -0.007 0.000 0.332 139 Y C 0.900 176.856 175.900 0.092 0.000 1.211 139 Y CA -0.693 57.476 58.100 0.114 0.000 1.387 139 Y CB 0.600 39.109 38.460 0.082 0.000 1.396 139 Y HN 0.648 nan 8.280 nan 0.000 0.519 140 L N 4.726 126.060 121.223 0.186 0.000 2.012 140 L HA -0.167 4.167 4.340 -0.011 0.000 0.210 140 L C -0.724 176.097 176.870 -0.082 0.000 1.073 140 L CA 1.213 56.081 54.840 0.047 0.000 0.748 140 L CB -1.669 40.424 42.059 0.056 0.000 0.891 140 L HN 0.465 nan 8.230 nan 0.000 0.431 141 P HA -0.141 nan 4.420 nan 0.000 0.215 141 P C 1.591 178.583 177.300 -0.513 0.000 1.153 141 P CA 1.735 64.690 63.100 -0.242 0.000 0.853 141 P CB -0.201 31.421 31.700 -0.131 0.000 0.788 142 G N -0.183 107.907 108.800 -1.183 0.000 2.418 142 G HA2 -0.218 3.736 3.960 -0.011 0.000 0.217 142 G HA3 -0.218 3.736 3.960 -0.011 0.000 0.217 142 G C 1.479 176.170 174.900 -0.349 0.000 1.158 142 G CA 0.497 44.974 45.100 -1.039 0.000 0.771 142 G HN 0.226 nan 8.290 nan 0.000 0.545 143 L N 0.574 121.670 121.223 -0.212 0.000 2.201 143 L HA 0.055 4.389 4.340 -0.011 0.000 0.212 143 L C 2.636 179.464 176.870 -0.069 0.000 1.105 143 L CA 0.833 55.632 54.840 -0.068 0.000 0.775 143 L CB -0.216 41.838 42.059 -0.009 0.000 0.913 143 L HN 0.329 nan 8.230 nan 0.000 0.440 144 G N -1.299 107.440 108.800 -0.102 0.000 3.448 144 G HA2 0.239 4.193 3.960 -0.011 0.000 0.261 144 G HA3 0.239 4.193 3.960 -0.011 0.000 0.261 144 G C 0.709 175.566 174.900 -0.072 0.000 1.173 144 G CA -0.291 44.768 45.100 -0.069 0.000 0.835 144 G HN 0.201 nan 8.290 nan 0.000 0.534 145 L N -0.529 120.642 121.223 -0.087 0.000 4.793 145 L HA -0.125 4.209 4.340 -0.011 0.000 0.404 145 L C 0.128 176.949 176.870 -0.081 0.000 1.022 145 L CA 0.311 55.111 54.840 -0.067 0.000 1.242 145 L CB -1.808 40.228 42.059 -0.038 0.000 2.049 145 L HN 0.305 nan 8.230 nan 0.000 0.637 146 N N 0.140 118.761 118.700 -0.131 0.000 2.328 146 N HA 0.163 4.897 4.740 -0.011 0.000 0.247 146 N C 0.341 175.748 175.510 -0.172 0.000 1.165 146 N CA -0.111 52.869 53.050 -0.118 0.000 0.873 146 N CB 0.080 38.513 38.487 -0.089 0.000 1.125 146 N HN 0.384 nan 8.380 nan 0.000 0.513 147 N N 1.459 120.036 118.700 -0.205 0.000 2.458 147 N HA -0.031 4.703 4.740 -0.011 0.000 0.258 147 N C 1.296 176.828 175.510 0.037 0.000 1.219 147 N CA 0.035 53.009 53.050 -0.126 0.000 0.902 147 N CB 0.953 39.417 38.487 -0.038 0.000 1.076 147 N HN 0.212 nan 8.380 nan 0.000 0.455 148 I N 3.651 124.325 120.570 0.173 0.000 2.567 148 I HA -0.205 3.959 4.170 -0.011 0.000 0.257 148 I C 1.392 177.492 176.117 -0.029 0.000 1.184 148 I CA 1.018 62.356 61.300 0.063 0.000 1.451 148 I CB 0.242 38.276 38.000 0.057 0.000 1.089 148 I HN 0.585 nan 8.210 nan 0.000 0.441 149 L N 0.165 121.370 121.223 -0.031 0.000 2.592 149 L HA 0.120 4.453 4.340 -0.011 0.000 0.227 149 L C 0.588 177.402 176.870 -0.094 0.000 1.127 149 L CA -0.391 54.377 54.840 -0.120 0.000 0.884 149 L CB 0.164 42.126 42.059 -0.161 0.000 1.065 149 L HN -0.089 nan 8.230 nan 0.000 0.457 150 V N 1.095 120.977 119.914 -0.053 0.000 2.694 150 V HA 0.393 4.507 4.120 -0.011 0.000 0.306 150 V C 0.856 176.915 176.094 -0.058 0.000 1.054 150 V CA 0.816 63.088 62.300 -0.046 0.000 1.161 150 V CB 0.083 31.884 31.823 -0.035 0.000 0.916 150 V HN 0.543 nan 8.190 nan 0.000 0.490 151 G N 5.914 114.682 108.800 -0.054 0.000 2.408 151 G HA2 0.026 3.980 3.960 -0.011 0.000 0.682 151 G HA3 0.026 3.980 3.960 -0.011 0.000 0.682 151 G C -3.161 171.703 174.900 -0.061 0.000 1.303 151 G CA -0.989 44.080 45.100 -0.053 0.000 0.966 151 G HN 0.653 nan 8.290 nan 0.000 0.560 152 P HA 0.258 nan 4.420 nan 0.000 0.265 152 P C -0.044 177.223 177.300 -0.054 0.000 1.193 152 P CA -0.174 62.898 63.100 -0.046 0.000 0.765 152 P CB 0.435 32.118 31.700 -0.028 0.000 0.823 153 N N 2.444 121.109 118.700 -0.059 0.000 2.497 153 N HA 0.002 4.735 4.740 -0.011 0.000 0.271 153 N C -0.366 175.167 175.510 0.038 0.000 1.142 153 N CA -0.039 52.988 53.050 -0.038 0.000 0.965 153 N CB 0.218 38.675 38.487 -0.050 0.000 1.077 153 N HN 0.145 nan 8.380 nan 0.000 0.462 154 Q N 2.541 122.408 119.800 0.112 0.000 2.423 154 Q HA 0.063 4.396 4.340 -0.011 0.000 0.235 154 Q C 0.346 176.490 176.000 0.240 0.000 1.100 154 Q CA 0.094 56.021 55.803 0.206 0.000 0.908 154 Q CB 0.511 29.449 28.738 0.333 0.000 1.312 154 Q HN 0.722 nan 8.270 nan 0.000 0.497 155 E N 1.415 121.676 120.200 0.100 0.000 2.204 155 E HA -0.167 4.177 4.350 -0.011 0.000 0.195 155 E C 1.360 177.940 176.600 -0.034 0.000 0.990 155 E CA 1.015 57.437 56.400 0.037 0.000 0.821 155 E CB 0.208 29.908 29.700 0.000 0.000 0.750 155 E HN 0.628 nan 8.360 nan 0.000 0.477 156 A N 0.236 122.994 122.820 -0.104 0.000 2.070 156 A HA -0.138 4.176 4.320 -0.011 0.000 0.220 156 A C 1.588 178.914 177.584 -0.430 0.000 1.159 156 A CA 1.062 52.916 52.037 -0.304 0.000 0.656 156 A CB -0.343 18.383 19.000 -0.455 0.000 0.800 156 A HN 0.153 nan 8.150 nan 0.000 0.453 157 F N -1.248 118.687 119.950 -0.025 0.000 2.437 157 F HA 0.416 4.932 4.527 -0.018 0.000 0.288 157 F C 1.517 177.144 175.800 -0.288 0.000 1.085 157 F CA 0.762 58.726 58.000 -0.061 0.000 1.430 157 F CB -0.016 39.026 39.000 0.071 0.000 1.120 157 F HN 0.355 nan 8.300 nan 0.000 0.556 158 G N -1.313 107.330 108.800 -0.260 0.000 2.489 158 G HA2 0.367 4.321 3.960 -0.011 0.000 0.305 158 G HA3 0.367 4.321 3.960 -0.011 0.000 0.305 158 G C -1.368 173.364 174.900 -0.280 0.000 1.311 158 G CA -0.542 44.130 45.100 -0.713 0.000 0.813 158 G HN -0.141 nan 8.290 nan 0.000 0.480 159 T N -1.094 113.351 114.554 -0.181 0.000 2.874 159 T HA 0.400 4.744 4.350 -0.011 0.000 0.281 159 T C 1.712 176.471 174.700 0.099 0.000 0.994 159 T CA -0.065 62.042 62.100 0.011 0.000 1.015 159 T CB 1.360 70.242 68.868 0.023 0.000 1.028 159 T HN 0.657 nan 8.240 nan 0.000 0.523 160 R N 1.620 122.071 120.500 -0.081 0.000 2.081 160 R HA 0.030 4.364 4.340 -0.011 0.000 0.235 160 R C -0.083 175.920 176.300 -0.494 0.000 1.131 160 R CA 1.772 57.640 56.100 -0.386 0.000 0.960 160 R CB -0.363 29.496 30.300 -0.735 0.000 0.856 160 R HN 0.552 nan 8.270 nan 0.000 0.436 161 F N 2.144 122.150 119.950 0.093 0.000 2.366 161 F HA 0.432 4.952 4.527 -0.012 0.000 0.357 161 F C -2.047 173.806 175.800 0.089 0.000 1.107 161 F CA -3.071 54.977 58.000 0.080 0.000 1.208 161 F CB 0.927 39.959 39.000 0.054 0.000 1.464 161 F HN -0.025 nan 8.300 nan 0.000 0.501 162 P HA 0.291 nan 4.420 nan 0.000 0.271 162 P C -0.270 177.124 177.300 0.156 0.000 1.216 162 P CA -0.192 63.021 63.100 0.188 0.000 0.771 162 P CB 1.029 32.858 31.700 0.216 0.000 0.864 163 A N 2.895 125.781 122.820 0.109 0.000 2.322 163 A HA 0.428 4.742 4.320 -0.011 0.000 0.269 163 A C 0.472 178.089 177.584 0.055 0.000 1.094 163 A CA -0.499 51.585 52.037 0.078 0.000 0.807 163 A CB 0.028 19.061 19.000 0.054 0.000 1.047 163 A HN 0.624 nan 8.150 nan 0.000 0.487 164 L N 1.894 123.139 121.223 0.037 0.000 3.202 164 L HA 0.066 4.399 4.340 -0.011 0.000 0.278 164 L C 1.859 178.710 176.870 -0.031 0.000 1.268 164 L CA 0.491 55.327 54.840 -0.005 0.000 1.034 164 L CB 0.185 42.242 42.059 -0.003 0.000 1.407 164 L HN 0.944 nan 8.230 nan 0.000 0.581 165 S N -0.863 114.833 115.700 -0.006 0.000 2.359 165 S HA -0.227 4.237 4.470 -0.011 0.000 0.224 165 S C 1.252 175.855 174.600 0.006 0.000 1.035 165 S CA 1.414 59.615 58.200 0.002 0.000 1.018 165 S CB -0.235 62.972 63.200 0.011 0.000 0.876 165 S HN 0.642 nan 8.310 nan 0.000 0.448 166 N N 0.214 118.911 118.700 -0.004 0.000 2.480 166 N HA 0.443 5.176 4.740 -0.011 0.000 0.281 166 N C 1.130 176.618 175.510 -0.037 0.000 1.381 166 N CA 0.381 53.436 53.050 0.007 0.000 0.903 166 N CB 0.246 38.739 38.487 0.010 0.000 1.274 166 N HN 0.416 nan 8.380 nan 0.000 0.505 167 A N 0.207 122.966 122.820 -0.101 0.000 1.917 167 A HA -0.171 4.143 4.320 -0.011 0.000 0.219 167 A C 0.223 177.527 177.584 -0.465 0.000 1.182 167 A CA 1.235 53.092 52.037 -0.299 0.000 0.633 167 A CB -0.474 18.274 19.000 -0.420 0.000 0.819 167 A HN 0.507 nan 8.150 nan 0.000 0.448 168 Y N 0.632 120.933 120.300 0.002 0.000 2.676 168 Y HA 0.351 4.898 4.550 -0.006 0.000 0.338 168 Y C 0.041 175.962 175.900 0.037 0.000 1.057 168 Y CA -1.302 56.805 58.100 0.012 0.000 1.314 168 Y CB -0.114 38.346 38.460 0.001 0.000 1.164 168 Y HN 0.305 nan 8.280 nan 0.000 0.509 169 D N 2.872 123.332 120.400 0.099 0.000 2.662 169 D HA -0.106 4.527 4.640 -0.011 0.000 0.237 169 D C 1.516 177.878 176.300 0.104 0.000 1.154 169 D CA 0.328 54.372 54.000 0.072 0.000 0.861 169 D CB 0.877 41.704 40.800 0.045 0.000 1.146 169 D HN 0.672 nan 8.370 nan 0.000 0.518 170 R N 2.751 123.299 120.500 0.079 0.000 2.096 170 R HA -0.166 4.167 4.340 -0.011 0.000 0.235 170 R C 0.859 177.196 176.300 0.061 0.000 1.127 170 R CA 1.173 57.321 56.100 0.079 0.000 0.968 170 R CB -0.218 30.118 30.300 0.059 0.000 0.861 170 R HN 0.384 nan 8.270 nan 0.000 0.440 171 D N 1.265 121.686 120.400 0.036 0.000 2.117 171 D HA -0.077 4.556 4.640 -0.011 0.000 0.197 171 D C 2.143 178.439 176.300 -0.007 0.000 0.987 171 D CA 1.107 55.113 54.000 0.011 0.000 0.829 171 D CB -0.119 40.679 40.800 -0.003 0.000 0.961 171 D HN 0.246 nan 8.370 nan 0.000 0.460 172 L N 0.326 121.548 121.223 -0.001 0.000 2.056 172 L HA -0.091 4.242 4.340 -0.011 0.000 0.207 172 L C 2.598 179.449 176.870 -0.032 0.000 1.078 172 L CA 0.940 55.739 54.840 -0.067 0.000 0.749 172 L CB -0.261 41.787 42.059 -0.019 0.000 0.901 172 L HN -0.043 nan 8.230 nan 0.000 0.433 173 R N 0.306 120.891 120.500 0.142 0.000 2.083 173 R HA -0.216 4.118 4.340 -0.011 0.000 0.237 173 R C 2.346 178.724 176.300 0.129 0.000 1.137 173 R CA 1.581 57.813 56.100 0.219 0.000 0.951 173 R CB -0.332 30.094 30.300 0.210 0.000 0.851 173 R HN 0.290 nan 8.270 nan 0.000 0.434 174 K N 0.897 121.340 120.400 0.072 0.000 2.032 174 K HA -0.184 4.129 4.320 -0.011 0.000 0.209 174 K C 2.123 178.736 176.600 0.021 0.000 1.048 174 K CA 1.253 57.568 56.287 0.047 0.000 0.927 174 K CB -0.148 32.368 32.500 0.028 0.000 0.712 174 K HN 0.026 nan 8.250 nan 0.000 0.441 175 L N 1.090 122.297 121.223 -0.026 0.000 2.017 175 L HA -0.091 4.242 4.340 -0.011 0.000 0.208 175 L C 2.249 179.085 176.870 -0.057 0.000 1.073 175 L CA 2.140 56.941 54.840 -0.065 0.000 0.745 175 L CB -0.819 41.163 42.059 -0.128 0.000 0.894 175 L HN 0.244 nan 8.230 nan 0.000 0.432 176 A N -1.082 121.668 122.820 -0.116 0.000 1.908 176 A HA -0.168 4.146 4.320 -0.011 0.000 0.218 176 A C 2.275 180.093 177.584 0.390 0.000 1.181 176 A CA 2.150 54.177 52.037 -0.017 0.000 0.627 176 A CB -1.166 17.690 19.000 -0.239 0.000 0.818 176 A HN 0.326 nan 8.150 nan 0.000 0.445 177 V N -0.222 119.844 119.914 0.252 0.000 2.358 177 V HA -0.315 3.798 4.120 -0.011 0.000 0.246 177 V C 2.650 178.767 176.094 0.038 0.000 1.047 177 V CA 2.293 64.694 62.300 0.169 0.000 1.035 177 V CB -0.913 30.981 31.823 0.118 0.000 0.658 177 V HN 0.654 nan 8.190 nan 0.000 0.452 178 Q N -0.591 119.226 119.800 0.028 0.000 2.084 178 Q HA -0.168 4.166 4.340 -0.011 0.000 0.202 178 Q C 2.343 178.319 176.000 -0.039 0.000 0.978 178 Q CA 1.832 57.625 55.803 -0.017 0.000 0.844 178 Q CB -0.347 28.385 28.738 -0.010 0.000 0.898 178 Q HN 0.526 nan 8.270 nan 0.000 0.426 179 V N 0.958 120.884 119.914 0.020 0.000 2.295 179 V HA -0.313 3.801 4.120 -0.011 0.000 0.246 179 V C 2.262 178.254 176.094 -0.170 0.000 1.049 179 V CA 1.871 64.194 62.300 0.039 0.000 1.024 179 V CB -1.035 30.905 31.823 0.196 0.000 0.648 179 V HN 0.436 nan 8.190 nan 0.000 0.447 180 A N -0.488 122.118 122.820 -0.357 0.000 1.883 180 A HA -0.284 4.029 4.320 -0.011 0.000 0.217 180 A C 2.180 179.192 177.584 -0.953 0.000 1.186 180 A CA 2.167 53.387 52.037 -1.362 0.000 0.624 180 A CB -0.525 17.791 19.000 -1.140 0.000 0.822 180 A HN 0.619 nan 8.150 nan 0.000 0.444 181 E N -0.388 119.547 120.200 -0.441 0.000 2.047 181 E HA -0.207 4.137 4.350 -0.011 0.000 0.191 181 E C 2.062 178.542 176.600 -0.200 0.000 0.987 181 E CA 1.363 57.600 56.400 -0.272 0.000 0.799 181 E CB -0.170 29.438 29.700 -0.153 0.000 0.752 181 E HN 0.923 nan 8.360 nan 0.000 0.449 182 E N 0.324 120.430 120.200 -0.156 0.000 2.268 182 E HA -0.152 4.192 4.350 -0.011 0.000 0.195 182 E C 0.910 177.468 176.600 -0.071 0.000 0.995 182 E CA 1.098 57.446 56.400 -0.085 0.000 0.836 182 E CB -0.170 29.501 29.700 -0.048 0.000 0.763 182 E HN 0.162 nan 8.360 nan 0.000 0.491 183 N N -0.076 118.544 118.700 -0.133 0.000 2.268 183 N HA 0.169 4.903 4.740 -0.011 0.000 0.204 183 N C 0.389 175.929 175.510 0.049 0.000 1.124 183 N CA 0.395 53.442 53.050 -0.005 0.000 0.838 183 N CB 1.240 39.816 38.487 0.147 0.000 0.994 183 N HN 0.349 nan 8.380 nan 0.000 0.489 184 G N 1.040 109.797 108.800 -0.072 0.000 2.148 184 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.254 184 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.254 184 G C 0.284 175.232 174.900 0.080 0.000 0.981 184 G CA 0.555 45.659 45.100 0.008 0.000 0.670 184 G HN 0.523 nan 8.290 nan 0.000 0.528 185 F N -1.320 118.588 119.950 -0.069 0.000 2.805 185 F HA 0.588 5.108 4.527 -0.013 0.000 0.317 185 F C 1.458 177.188 175.800 -0.117 0.000 1.146 185 F CA -0.075 57.875 58.000 -0.083 0.000 1.265 185 F CB -0.148 38.811 39.000 -0.069 0.000 0.992 185 F HN 0.065 nan 8.300 nan 0.000 0.511 186 G N 2.089 110.706 108.800 -0.305 0.000 2.462 186 G HA2 -0.362 3.592 3.960 -0.011 0.000 0.220 186 G HA3 -0.362 3.592 3.960 -0.011 0.000 0.220 186 G C 1.544 176.364 174.900 -0.134 0.000 1.121 186 G CA 1.212 46.160 45.100 -0.253 0.000 0.758 186 G HN 0.545 nan 8.290 nan 0.000 0.559 187 N N 0.902 119.557 118.700 -0.076 0.000 2.453 187 N HA -0.030 4.704 4.740 -0.011 0.000 0.183 187 N C 1.885 177.368 175.510 -0.046 0.000 1.041 187 N CA 0.601 53.613 53.050 -0.064 0.000 0.900 187 N CB -0.410 38.061 38.487 -0.027 0.000 0.961 187 N HN 0.398 nan 8.380 nan 0.000 0.443 188 L N 0.290 121.523 121.223 0.016 0.000 2.509 188 L HA 0.208 4.542 4.340 -0.011 0.000 0.222 188 L C 0.196 177.146 176.870 0.134 0.000 1.123 188 L CA 0.025 54.894 54.840 0.048 0.000 0.856 188 L CB 0.227 42.298 42.059 0.020 0.000 0.985 188 L HN -0.078 nan 8.230 nan 0.000 0.456 189 V N 0.426 120.369 119.914 0.048 0.000 2.394 189 V HA 0.294 4.407 4.120 -0.011 0.000 0.282 189 V C -0.105 175.973 176.094 -0.027 0.000 1.031 189 V CA -0.559 61.829 62.300 0.147 0.000 0.881 189 V CB 1.080 32.950 31.823 0.078 0.000 0.982 189 V HN 0.166 nan 8.190 nan 0.000 0.451 190 H N 3.342 122.524 119.070 0.187 0.000 2.797 190 H HA 0.604 5.154 4.556 -0.011 0.000 0.362 190 H C -1.049 174.380 175.328 0.169 0.000 1.183 190 H CA -0.897 55.235 56.048 0.141 0.000 1.197 190 H CB 2.487 32.312 29.762 0.105 0.000 1.835 190 H HN 0.555 nan 8.280 nan 0.000 0.567 191 Q N 0.257 120.207 119.800 0.250 0.000 2.365 191 Q HA 0.591 4.925 4.340 -0.011 0.000 0.269 191 Q C -0.513 175.569 176.000 0.137 0.000 1.061 191 Q CA -1.008 54.901 55.803 0.176 0.000 0.816 191 Q CB 3.245 32.065 28.738 0.137 0.000 1.325 191 Q HN 0.872 nan 8.270 nan 0.000 0.446 192 G N 0.059 108.911 108.800 0.086 0.000 2.606 192 G HA2 0.477 4.431 3.960 -0.011 0.000 0.300 192 G HA3 0.477 4.431 3.960 -0.011 0.000 0.300 192 G C -1.597 173.320 174.900 0.030 0.000 1.360 192 G CA -0.487 44.651 45.100 0.064 0.000 0.783 192 G HN 0.340 nan 8.290 nan 0.000 0.484 193 V N 0.681 120.621 119.914 0.044 0.000 2.407 193 V HA 0.425 4.539 4.120 -0.011 0.000 0.278 193 V C -0.827 175.330 176.094 0.104 0.000 1.037 193 V CA -0.561 61.774 62.300 0.059 0.000 0.900 193 V CB 1.089 32.950 31.823 0.063 0.000 0.983 193 V HN 0.650 nan 8.190 nan 0.000 0.459 194 Y N 5.095 125.389 120.300 -0.009 0.000 2.326 194 Y HA 0.637 5.183 4.550 -0.006 0.000 0.337 194 Y C -0.267 175.682 175.900 0.082 0.000 1.023 194 Y CA -0.472 57.639 58.100 0.019 0.000 1.143 194 Y CB 1.698 40.145 38.460 -0.022 0.000 1.183 194 Y HN 0.445 nan 8.280 nan 0.000 0.485 195 V N 8.732 128.520 119.914 -0.210 0.000 2.513 195 V HA 0.428 4.542 4.120 -0.011 0.000 0.299 195 V C -0.663 175.287 176.094 -0.240 0.000 1.035 195 V CA -0.951 61.310 62.300 -0.065 0.000 0.889 195 V CB 1.511 33.316 31.823 -0.030 0.000 0.988 195 V HN 0.955 nan 8.190 nan 0.000 0.440 196 M N 6.294 125.944 119.600 0.084 0.000 2.113 196 M HA 0.438 4.911 4.480 -0.011 0.000 0.352 196 M C -0.482 175.876 176.300 0.097 0.000 1.170 196 M CA -0.295 55.096 55.300 0.151 0.000 1.053 196 M CB 0.592 33.398 32.600 0.343 0.000 1.601 196 M HN 0.828 nan 8.290 nan 0.000 0.459 197 N N 3.632 122.358 118.700 0.043 0.000 2.422 197 N HA 0.337 5.070 4.740 -0.011 0.000 0.266 197 N C 0.937 176.495 175.510 0.081 0.000 1.007 197 N CA 0.103 53.177 53.050 0.039 0.000 0.941 197 N CB 1.558 40.041 38.487 -0.006 0.000 1.115 197 N HN 0.796 nan 8.380 nan 0.000 0.492 198 G N 2.520 111.374 108.800 0.089 0.000 2.503 198 G HA2 0.066 4.020 3.960 -0.011 0.000 0.221 198 G HA3 0.066 4.020 3.960 -0.011 0.000 0.221 198 G C 0.845 175.825 174.900 0.134 0.000 1.131 198 G CA 0.784 45.958 45.100 0.122 0.000 0.756 198 G HN 1.179 nan 8.290 nan 0.000 0.572 199 G N -0.082 108.740 108.800 0.037 0.000 2.693 199 G HA2 -0.121 3.833 3.960 -0.011 0.000 0.226 199 G HA3 -0.121 3.833 3.960 -0.011 0.000 0.226 199 G C -1.008 173.867 174.900 -0.042 0.000 1.354 199 G CA 0.224 45.284 45.100 -0.066 0.000 0.873 199 G HN 0.477 nan 8.290 nan 0.000 0.562 200 P HA 0.263 nan 4.420 nan 0.000 0.261 200 P C 0.605 177.640 177.300 -0.440 0.000 1.268 200 P CA 0.150 62.977 63.100 -0.454 0.000 0.833 200 P CB -0.073 31.340 31.700 -0.478 0.000 1.231 201 C N 0.909 120.054 119.300 -0.258 0.000 2.653 201 C HA 0.149 4.603 4.460 -0.011 0.000 0.421 201 C C 1.124 175.974 174.990 -0.234 0.000 1.334 201 C CA -0.250 58.644 59.018 -0.207 0.000 1.885 201 C CB -1.417 26.271 27.740 -0.085 0.000 2.645 201 C HN 0.244 nan 8.230 nan 0.000 0.601 202 Y N 1.077 121.322 120.300 -0.090 0.000 2.459 202 Y HA 0.132 4.675 4.550 -0.011 0.000 0.349 202 Y C 1.041 176.909 175.900 -0.055 0.000 1.266 202 Y CA 0.155 58.213 58.100 -0.071 0.000 1.483 202 Y CB 0.446 38.872 38.460 -0.056 0.000 1.362 202 Y HN 0.595 nan 8.280 nan 0.000 0.628 203 E N 0.363 120.646 120.200 0.139 0.000 2.354 203 E HA 0.132 4.476 4.350 -0.011 0.000 0.269 203 E C 0.003 176.631 176.600 0.047 0.000 1.036 203 E CA -0.375 56.059 56.400 0.056 0.000 0.876 203 E CB 0.356 30.074 29.700 0.031 0.000 1.009 203 E HN 0.521 nan 8.360 nan 0.000 0.416 204 T N -0.059 114.509 114.554 0.024 0.000 2.802 204 T HA 0.113 4.457 4.350 -0.011 0.000 0.305 204 T C -1.739 172.964 174.700 0.004 0.000 1.053 204 T CA -1.429 60.679 62.100 0.013 0.000 1.058 204 T CB 0.654 69.526 68.868 0.007 0.000 0.988 204 T HN 0.134 nan 8.240 nan 0.000 0.539 205 P HA -0.055 nan 4.420 nan 0.000 0.215 205 P C 1.715 179.012 177.300 -0.006 0.000 1.153 205 P CA 1.660 64.754 63.100 -0.009 0.000 0.853 205 P CB -0.356 31.338 31.700 -0.011 0.000 0.788 206 A N -0.161 122.657 122.820 -0.004 0.000 1.902 206 A HA -0.247 4.067 4.320 -0.011 0.000 0.217 206 A C 2.148 179.730 177.584 -0.002 0.000 1.181 206 A CA 1.775 53.810 52.037 -0.003 0.000 0.623 206 A CB -1.246 17.753 19.000 -0.002 0.000 0.818 206 A HN 0.181 nan 8.150 nan 0.000 0.443 207 E N -0.826 119.374 120.200 -0.000 0.000 2.051 207 E HA -0.189 4.155 4.350 -0.011 0.000 0.192 207 E C 2.102 178.700 176.600 -0.003 0.000 0.991 207 E CA 1.375 57.775 56.400 -0.000 0.000 0.799 207 E CB -0.385 29.316 29.700 0.002 0.000 0.748 207 E HN 0.683 nan 8.360 nan 0.000 0.449 208 C N 0.488 119.786 119.300 -0.005 0.000 2.413 208 C HA -0.131 4.323 4.460 -0.011 0.000 0.276 208 C C 2.866 177.850 174.990 -0.011 0.000 1.248 208 C CA 1.235 60.246 59.018 -0.011 0.000 1.742 208 C CB -1.020 26.712 27.740 -0.014 0.000 2.017 208 C HN 0.523 nan 8.230 nan 0.000 0.481 209 T N 0.904 115.453 114.554 -0.008 0.000 2.684 209 T HA -0.267 4.077 4.350 -0.011 0.000 0.267 209 T C 1.808 176.506 174.700 -0.003 0.000 1.036 209 T CA 1.865 63.961 62.100 -0.007 0.000 1.148 209 T CB -0.386 68.479 68.868 -0.006 0.000 0.863 209 T HN 0.622 nan 8.240 nan 0.000 0.436 210 M N 0.612 120.211 119.600 -0.002 0.000 2.086 210 M HA -0.070 4.404 4.480 -0.011 0.000 0.261 210 M C 2.013 178.315 176.300 0.003 0.000 1.067 210 M CA 1.688 56.989 55.300 0.002 0.000 1.116 210 M CB -0.328 32.274 32.600 0.003 0.000 1.348 210 M HN 0.220 nan 8.290 nan 0.000 0.407 211 L N 0.136 121.358 121.223 -0.001 0.000 2.017 211 L HA -0.227 4.107 4.340 -0.011 0.000 0.208 211 L C 2.539 179.408 176.870 -0.002 0.000 1.073 211 L CA 0.761 55.600 54.840 -0.002 0.000 0.745 211 L CB -0.965 41.085 42.059 -0.015 0.000 0.894 211 L HN 0.388 nan 8.230 nan 0.000 0.432 212 L N 0.442 121.661 121.223 -0.006 0.000 2.012 212 L HA -0.227 4.107 4.340 -0.011 0.000 0.210 212 L C 2.171 179.043 176.870 0.003 0.000 1.073 212 L CA 1.882 56.719 54.840 -0.005 0.000 0.748 212 L CB -0.824 41.230 42.059 -0.009 0.000 0.891 212 L HN 0.268 nan 8.230 nan 0.000 0.431 213 N N -0.899 117.803 118.700 0.004 0.000 2.459 213 N HA -0.097 4.636 4.740 -0.011 0.000 0.181 213 N C 1.672 177.190 175.510 0.012 0.000 1.046 213 N CA 1.109 54.163 53.050 0.007 0.000 0.904 213 N CB -0.240 38.251 38.487 0.006 0.000 0.964 213 N HN 0.473 nan 8.380 nan 0.000 0.444 214 M N -0.787 118.821 119.600 0.015 0.000 2.619 214 M HA 0.072 4.546 4.480 -0.011 0.000 0.251 214 M C 0.741 177.057 176.300 0.027 0.000 1.106 214 M CA 0.474 55.788 55.300 0.022 0.000 1.086 214 M CB 0.246 32.862 32.600 0.026 0.000 1.465 214 M HN 0.231 nan 8.290 nan 0.000 0.506 215 G N 0.209 109.022 108.800 0.022 0.000 2.131 215 G HA2 -0.189 3.765 3.960 -0.011 0.000 0.201 215 G HA3 -0.189 3.765 3.960 -0.011 0.000 0.201 215 G C -0.226 174.691 174.900 0.028 0.000 1.000 215 G CA -0.557 44.559 45.100 0.026 0.000 0.680 215 G HN 0.452 nan 8.290 nan 0.000 0.514 216 C N 0.803 120.115 119.300 0.019 0.000 2.388 216 C HA 0.588 5.042 4.460 -0.011 0.000 0.362 216 C C 1.305 176.295 174.990 -0.000 0.000 1.266 216 C CA -0.373 58.652 59.018 0.013 0.000 2.028 216 C CB 1.161 28.899 27.740 -0.003 0.000 2.440 216 C HN 0.478 nan 8.230 nan 0.000 0.547 217 D N 0.500 120.902 120.400 0.003 0.000 2.323 217 D HA 0.078 4.712 4.640 -0.011 0.000 0.218 217 D C 0.469 176.753 176.300 -0.025 0.000 0.973 217 D CA 1.129 55.126 54.000 -0.005 0.000 0.890 217 D CB 0.570 41.379 40.800 0.016 0.000 1.011 217 D HN 0.543 nan 8.370 nan 0.000 0.499 218 V N -1.567 118.326 119.914 -0.036 0.000 3.007 218 V HA 0.702 4.816 4.120 -0.011 0.000 0.311 218 V C -0.746 175.212 176.094 -0.227 0.000 1.120 218 V CA -1.030 61.226 62.300 -0.073 0.000 0.980 218 V CB 2.668 34.499 31.823 0.014 0.000 1.033 218 V HN -0.184 nan 8.190 nan 0.000 0.429 219 V N 2.043 121.807 119.914 -0.249 0.000 2.638 219 V HA 1.026 5.139 4.120 -0.011 0.000 0.306 219 V C 0.174 176.065 176.094 -0.338 0.000 1.052 219 V CA 0.833 62.913 62.300 -0.365 0.000 0.885 219 V CB 1.350 33.072 31.823 -0.168 0.000 0.999 219 V HN 1.718 nan 8.190 nan 0.000 0.424 220 G N 4.489 112.975 108.800 -0.524 0.000 2.788 220 G HA2 0.557 4.511 3.960 -0.011 0.000 0.293 220 G HA3 0.557 4.511 3.960 -0.011 0.000 0.293 220 G C -0.589 174.349 174.900 0.063 0.000 1.392 220 G CA -0.641 44.408 45.100 -0.086 0.000 0.810 220 G HN 0.683 nan 8.290 nan 0.000 0.508 221 M N 0.930 120.643 119.600 0.190 0.000 2.496 221 M HA 0.284 4.757 4.480 -0.011 0.000 0.330 221 M C 0.516 177.004 176.300 0.313 0.000 1.133 221 M CA -0.220 55.211 55.300 0.218 0.000 0.964 221 M CB 0.810 33.505 32.600 0.157 0.000 1.401 221 M HN 0.552 nan 8.290 nan 0.000 0.520 222 S N -2.415 113.500 115.700 0.357 0.000 2.840 222 S HA 0.710 5.174 4.470 -0.011 0.000 0.307 222 S C 0.540 175.224 174.600 0.140 0.000 1.180 222 S CA 0.211 58.595 58.200 0.307 0.000 0.846 222 S CB 2.085 65.501 63.200 0.361 0.000 1.233 222 S HN 0.234 nan 8.310 nan 0.000 0.548 223 T N 0.488 115.069 114.554 0.045 0.000 12.788 223 T HA -0.209 4.135 4.350 -0.011 0.000 0.415 223 T C 1.219 175.803 174.700 -0.193 0.000 1.469 223 T CA 1.378 63.412 62.100 -0.111 0.000 2.411 223 T CB -1.787 66.907 68.868 -0.290 0.000 2.796 223 T HN 0.647 nan 8.240 nan 0.000 0.707 224 I N 2.267 122.674 120.570 -0.272 0.000 2.151 224 I HA -0.083 4.081 4.170 -0.011 0.000 0.243 224 I C -0.460 175.330 176.117 -0.545 0.000 1.080 224 I CA 1.809 62.797 61.300 -0.519 0.000 1.339 224 I CB -2.622 34.897 38.000 -0.800 0.000 1.039 224 I HN 0.354 nan 8.210 nan 0.000 0.409 225 P HA -0.144 nan 4.420 nan 0.000 0.215 225 P C 1.569 178.771 177.300 -0.164 0.000 1.153 225 P CA 1.428 64.397 63.100 -0.218 0.000 0.853 225 P CB 0.031 31.712 31.700 -0.032 0.000 0.788 226 E N -0.703 119.419 120.200 -0.131 0.000 2.077 226 E HA -0.127 4.217 4.350 -0.011 0.000 0.193 226 E C 2.023 178.554 176.600 -0.114 0.000 0.989 226 E CA 1.018 57.354 56.400 -0.107 0.000 0.800 226 E CB -1.200 28.456 29.700 -0.073 0.000 0.746 226 E HN -0.009 nan 8.360 nan 0.000 0.452 227 V N 0.335 120.164 119.914 -0.142 0.000 2.287 227 V HA -0.252 3.861 4.120 -0.011 0.000 0.248 227 V C 2.222 178.237 176.094 -0.131 0.000 1.053 227 V CA 1.441 63.654 62.300 -0.145 0.000 1.027 227 V CB -0.446 31.288 31.823 -0.149 0.000 0.646 227 V HN 0.154 nan 8.190 nan 0.000 0.447 228 V N -0.179 119.644 119.914 -0.152 0.000 2.343 228 V HA -0.238 3.876 4.120 -0.011 0.000 0.247 228 V C 2.297 178.375 176.094 -0.027 0.000 1.051 228 V CA 1.795 64.051 62.300 -0.075 0.000 1.036 228 V CB -0.481 31.285 31.823 -0.096 0.000 0.654 228 V HN 0.391 nan 8.190 nan 0.000 0.451 229 I N 0.422 120.953 120.570 -0.065 0.000 2.252 229 I HA -0.176 3.988 4.170 -0.011 0.000 0.245 229 I C 2.687 178.803 176.117 -0.002 0.000 1.102 229 I CA 1.819 63.090 61.300 -0.049 0.000 1.385 229 I CB -1.678 36.249 38.000 -0.122 0.000 1.064 229 I HN 0.303 nan 8.210 nan 0.000 0.414 230 A N 0.970 123.769 122.820 -0.036 0.000 1.877 230 A HA -0.198 4.116 4.320 -0.011 0.000 0.216 230 A C 2.391 179.970 177.584 -0.007 0.000 1.186 230 A CA 1.332 53.354 52.037 -0.026 0.000 0.620 230 A CB -0.420 18.551 19.000 -0.048 0.000 0.822 230 A HN 0.218 nan 8.150 nan 0.000 0.443 231 R N -0.758 119.729 120.500 -0.021 0.000 2.081 231 R HA -0.128 4.206 4.340 -0.011 0.000 0.235 231 R C 2.151 178.476 176.300 0.041 0.000 1.131 231 R CA 1.538 57.630 56.100 -0.014 0.000 0.960 231 R CB -1.351 28.925 30.300 -0.040 0.000 0.856 231 R HN 0.863 nan 8.270 nan 0.000 0.436 232 H N 0.556 119.616 119.070 -0.017 0.000 2.353 232 H HA -0.141 4.410 4.556 -0.008 0.000 0.298 232 H C 1.308 176.657 175.328 0.035 0.000 1.103 232 H CA 2.010 58.063 56.048 0.008 0.000 1.293 232 H CB 0.203 29.964 29.762 -0.001 0.000 1.372 232 H HN 0.353 nan 8.280 nan 0.000 0.501 233 C N -0.710 118.601 119.300 0.018 0.000 2.693 233 C HA 0.580 5.034 4.460 -0.011 0.000 0.286 233 C C 1.621 176.614 174.990 0.005 0.000 1.277 233 C CA 0.249 59.276 59.018 0.016 0.000 1.705 233 C CB -0.567 27.286 27.740 0.188 0.000 1.879 233 C HN 0.754 nan 8.230 nan 0.000 0.607 234 G N 1.311 110.101 108.800 -0.017 0.000 2.136 234 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.242 234 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.242 234 G C -0.198 174.697 174.900 -0.008 0.000 0.989 234 G CA 0.195 45.284 45.100 -0.018 0.000 0.682 234 G HN 0.702 nan 8.290 nan 0.000 0.522 235 I N 1.131 121.699 120.570 -0.003 0.000 2.441 235 I HA 0.191 4.354 4.170 -0.011 0.000 0.287 235 I C 1.057 177.160 176.117 -0.023 0.000 1.049 235 I CA -0.317 60.980 61.300 -0.006 0.000 1.381 235 I CB 0.905 38.905 38.000 0.000 0.000 1.409 235 I HN 0.183 nan 8.210 nan 0.000 0.523 236 Q N 4.435 124.224 119.800 -0.019 0.000 2.327 236 Q HA 0.375 4.708 4.340 -0.011 0.000 0.254 236 Q C -0.947 175.041 176.000 -0.019 0.000 0.952 236 Q CA -0.299 55.490 55.803 -0.024 0.000 0.884 236 Q CB 1.793 30.523 28.738 -0.014 0.000 1.224 236 Q HN 0.415 nan 8.270 nan 0.000 0.422 237 V N 3.354 123.250 119.914 -0.031 0.000 2.540 237 V HA 0.446 4.560 4.120 -0.011 0.000 0.302 237 V C -1.035 175.119 176.094 0.101 0.000 1.035 237 V CA -0.713 61.578 62.300 -0.016 0.000 0.873 237 V CB 1.213 32.949 31.823 -0.146 0.000 0.992 237 V HN 0.634 nan 8.190 nan 0.000 0.428 238 F N 4.312 124.235 119.950 -0.044 0.000 2.493 238 F HA 0.852 5.369 4.527 -0.015 0.000 0.329 238 F C -0.065 175.729 175.800 -0.010 0.000 1.126 238 F CA -0.369 57.602 58.000 -0.048 0.000 0.937 238 F CB 1.372 40.242 39.000 -0.217 0.000 1.146 238 F HN 0.599 nan 8.300 nan 0.000 0.442 239 A N 5.587 127.993 122.820 -0.690 0.000 2.422 239 A HA 0.771 5.084 4.320 -0.011 0.000 0.302 239 A C -2.023 175.146 177.584 -0.690 0.000 1.041 239 A CA -0.754 50.981 52.037 -0.503 0.000 0.708 239 A CB 1.782 20.725 19.000 -0.096 0.000 1.257 239 A HN 1.000 nan 8.150 nan 0.000 0.414 240 V N 1.813 121.488 119.914 -0.399 0.000 2.686 240 V HA 0.694 4.807 4.120 -0.011 0.000 0.306 240 V C -0.537 175.603 176.094 0.077 0.000 1.065 240 V CA -0.269 61.947 62.300 -0.141 0.000 0.894 240 V CB 2.319 34.127 31.823 -0.024 0.000 1.004 240 V HN 0.957 nan 8.190 nan 0.000 0.424 241 S N 6.449 122.248 115.700 0.165 0.000 2.457 241 S HA 0.584 5.048 4.470 -0.011 0.000 0.289 241 S C -0.553 174.236 174.600 0.316 0.000 1.163 241 S CA -0.336 58.004 58.200 0.234 0.000 1.078 241 S CB 1.224 64.589 63.200 0.275 0.000 0.987 241 S HN 0.743 nan 8.310 nan 0.000 0.482 242 L N 5.327 126.733 121.223 0.306 0.000 2.319 242 L HA 0.389 4.723 4.340 -0.011 0.000 0.280 242 L C -0.525 176.436 176.870 0.151 0.000 1.099 242 L CA -0.068 54.951 54.840 0.298 0.000 0.828 242 L CB 0.733 42.962 42.059 0.283 0.000 1.150 242 L HN 0.428 nan 8.230 nan 0.000 0.442 243 V N 5.532 125.490 119.914 0.074 0.000 2.364 243 V HA 0.088 4.202 4.120 -0.011 0.000 0.252 243 V C 1.355 177.446 176.094 -0.005 0.000 1.075 243 V CA 0.627 62.939 62.300 0.019 0.000 1.033 243 V CB -0.135 31.668 31.823 -0.034 0.000 1.116 243 V HN 1.015 nan 8.190 nan 0.000 0.488 244 T N 0.426 114.990 114.554 0.017 0.000 3.081 244 T HA 0.116 4.459 4.350 -0.011 0.000 0.250 244 T C 0.551 175.233 174.700 -0.030 0.000 1.100 244 T CA 0.038 62.138 62.100 0.001 0.000 1.038 244 T CB -0.138 68.749 68.868 0.031 0.000 0.962 244 T HN 0.702 nan 8.240 nan 0.000 0.516 245 N N 0.311 118.988 118.700 -0.039 0.000 2.815 245 N HA 0.216 4.950 4.740 -0.011 0.000 0.253 245 N C -1.826 173.644 175.510 -0.066 0.000 1.202 245 N CA -0.833 52.175 53.050 -0.070 0.000 0.925 245 N CB 0.937 39.357 38.487 -0.111 0.000 1.622 245 N HN -0.086 nan 8.380 nan 0.000 0.497 246 I N 1.398 121.924 120.570 -0.073 0.000 2.352 246 I HA 0.162 4.326 4.170 -0.011 0.000 0.290 246 I C 0.809 176.884 176.117 -0.070 0.000 1.036 246 I CA -0.239 61.021 61.300 -0.066 0.000 1.336 246 I CB 0.606 38.570 38.000 -0.061 0.000 1.407 246 I HN 0.463 nan 8.210 nan 0.000 0.497 247 S N 5.247 120.911 115.700 -0.060 0.000 2.549 247 S HA 0.172 4.636 4.470 -0.011 0.000 0.286 247 S C 0.221 174.790 174.600 -0.052 0.000 1.314 247 S CA -0.485 57.681 58.200 -0.056 0.000 1.062 247 S CB 0.751 63.927 63.200 -0.041 0.000 0.865 247 S HN 0.345 nan 8.310 nan 0.000 0.498 248 V N 5.612 125.493 119.914 -0.055 0.000 2.385 248 V HA 0.177 4.290 4.120 -0.011 0.000 0.269 248 V C 0.860 176.935 176.094 -0.032 0.000 1.043 248 V CA -0.116 62.157 62.300 -0.046 0.000 0.906 248 V CB 0.787 32.579 31.823 -0.052 0.000 0.995 248 V HN 0.828 nan 8.190 nan 0.000 0.467 249 L N 2.077 123.284 121.223 -0.027 0.000 2.513 249 L HA 0.304 4.638 4.340 -0.011 0.000 0.222 249 L C 0.634 177.494 176.870 -0.017 0.000 1.096 249 L CA 0.285 55.114 54.840 -0.020 0.000 0.857 249 L CB 0.186 42.234 42.059 -0.018 0.000 1.026 249 L HN 0.585 nan 8.230 nan 0.000 0.469 250 D N 0.256 120.645 120.400 -0.019 0.000 2.329 250 D HA 0.076 4.710 4.640 -0.011 0.000 0.232 250 D C 0.752 177.042 176.300 -0.016 0.000 1.088 250 D CA -0.073 53.917 54.000 -0.016 0.000 0.835 250 D CB 2.278 43.068 40.800 -0.017 0.000 1.078 250 D HN -0.222 nan 8.370 nan 0.000 0.495 251 V N 4.361 124.268 119.914 -0.012 0.000 2.759 251 V HA -0.118 3.995 4.120 -0.011 0.000 0.256 251 V C 1.434 177.521 176.094 -0.012 0.000 1.080 251 V CA 1.551 63.844 62.300 -0.011 0.000 1.101 251 V CB -0.154 31.664 31.823 -0.008 0.000 0.698 251 V HN 0.494 nan 8.190 nan 0.000 0.477 252 E N 0.058 120.251 120.200 -0.012 0.000 2.435 252 E HA 0.080 4.423 4.350 -0.011 0.000 0.195 252 E C 1.226 177.818 176.600 -0.015 0.000 1.029 252 E CA 0.249 56.642 56.400 -0.012 0.000 0.865 252 E CB -0.002 29.692 29.700 -0.011 0.000 0.833 252 E HN 0.533 nan 8.360 nan 0.000 0.510 253 S N 1.100 116.789 115.700 -0.018 0.000 2.576 253 S HA 0.026 4.489 4.470 -0.011 0.000 0.276 253 S C 0.509 175.095 174.600 -0.023 0.000 1.339 253 S CA -0.474 57.713 58.200 -0.021 0.000 1.039 253 S CB 0.785 63.970 63.200 -0.025 0.000 0.902 253 S HN -0.134 nan 8.310 nan 0.000 0.516 254 D N 2.033 122.419 120.400 -0.024 0.000 2.348 254 D HA 0.165 4.799 4.640 -0.011 0.000 0.211 254 D C 0.042 176.321 176.300 -0.034 0.000 0.998 254 D CA 0.207 54.192 54.000 -0.025 0.000 0.873 254 D CB -0.098 40.689 40.800 -0.022 0.000 0.925 254 D HN 0.285 nan 8.370 nan 0.000 0.524 255 L N 1.448 122.648 121.223 -0.038 0.000 2.461 255 L HA 0.168 4.502 4.340 -0.011 0.000 0.272 255 L C 0.666 177.499 176.870 -0.063 0.000 1.197 255 L CA 0.439 55.249 54.840 -0.050 0.000 0.836 255 L CB 0.076 42.105 42.059 -0.051 0.000 1.105 255 L HN 0.046 nan 8.230 nan 0.000 0.477 256 K N 1.376 121.725 120.400 -0.085 0.000 2.587 256 K HA 0.641 4.954 4.320 -0.011 0.000 0.276 256 K C -2.983 173.506 176.600 -0.186 0.000 0.956 256 K CA -1.689 54.529 56.287 -0.115 0.000 0.857 256 K CB 0.847 33.297 32.500 -0.083 0.000 1.431 256 K HN 0.177 nan 8.250 nan 0.000 0.420 257 P HA 0.183 nan 4.420 nan 0.000 0.271 257 P C -1.402 175.631 177.300 -0.446 0.000 1.218 257 P CA -0.272 62.499 63.100 -0.549 0.000 0.780 257 P CB 0.413 31.383 31.700 -1.217 0.000 0.901 258 N N -0.306 118.211 118.700 -0.305 0.000 2.371 258 N HA 0.131 4.865 4.740 -0.011 0.000 0.291 258 N C 0.707 176.228 175.510 0.018 0.000 1.053 258 N CA -0.488 52.506 53.050 -0.093 0.000 0.870 258 N CB 0.783 39.234 38.487 -0.060 0.000 1.503 258 N HN 0.389 nan 8.380 nan 0.000 0.485 259 H N 2.428 121.552 119.070 0.089 0.000 2.387 259 H HA -0.005 4.545 4.556 -0.011 0.000 0.299 259 H C 0.969 176.333 175.328 0.059 0.000 1.090 259 H CA 1.885 58.017 56.048 0.141 0.000 1.332 259 H CB 0.539 30.386 29.762 0.142 0.000 1.386 259 H HN 0.591 nan 8.280 nan 0.000 0.516 260 E N 0.688 120.864 120.200 -0.040 0.000 2.072 260 E HA -0.147 4.196 4.350 -0.011 0.000 0.191 260 E C 2.143 178.676 176.600 -0.110 0.000 0.985 260 E CA 1.201 57.538 56.400 -0.104 0.000 0.801 260 E CB -0.127 29.558 29.700 -0.026 0.000 0.750 260 E HN 0.720 nan 8.360 nan 0.000 0.452 261 E N 0.444 120.599 120.200 -0.076 0.000 2.106 261 E HA -0.101 4.243 4.350 -0.011 0.000 0.192 261 E C 2.242 178.792 176.600 -0.082 0.000 0.984 261 E CA 0.762 57.118 56.400 -0.073 0.000 0.806 261 E CB 0.042 29.700 29.700 -0.069 0.000 0.750 261 E HN -0.005 nan 8.360 nan 0.000 0.458 262 V N 1.571 121.432 119.914 -0.088 0.000 2.261 262 V HA -0.274 3.840 4.120 -0.011 0.000 0.246 262 V C 2.304 178.342 176.094 -0.093 0.000 1.047 262 V CA 1.570 63.834 62.300 -0.060 0.000 1.015 262 V CB -0.411 31.431 31.823 0.032 0.000 0.642 262 V HN 0.281 nan 8.190 nan 0.000 0.446 263 L N -0.154 120.945 121.223 -0.206 0.000 2.046 263 L HA -0.189 4.145 4.340 -0.011 0.000 0.208 263 L C 2.734 179.550 176.870 -0.090 0.000 1.077 263 L CA 1.635 56.370 54.840 -0.175 0.000 0.747 263 L CB -0.849 41.049 42.059 -0.268 0.000 0.896 263 L HN 0.383 nan 8.230 nan 0.000 0.432 264 A N -0.325 122.443 122.820 -0.087 0.000 1.877 264 A HA -0.213 4.100 4.320 -0.011 0.000 0.216 264 A C 2.363 179.922 177.584 -0.041 0.000 1.186 264 A CA 2.434 54.438 52.037 -0.056 0.000 0.620 264 A CB -0.966 18.003 19.000 -0.053 0.000 0.822 264 A HN 0.394 nan 8.150 nan 0.000 0.443 265 T N -0.243 114.285 114.554 -0.043 0.000 2.746 265 T HA -0.037 4.307 4.350 -0.011 0.000 0.267 265 T C 1.973 176.665 174.700 -0.014 0.000 1.039 265 T CA 1.448 63.527 62.100 -0.034 0.000 1.142 265 T CB -0.689 68.156 68.868 -0.038 0.000 0.866 265 T HN 0.599 nan 8.240 nan 0.000 0.444 266 G N 1.278 110.076 108.800 -0.003 0.000 2.446 266 G HA2 -0.104 3.849 3.960 -0.011 0.000 0.217 266 G HA3 -0.104 3.849 3.960 -0.011 0.000 0.217 266 G C 1.852 176.764 174.900 0.021 0.000 1.168 266 G CA 0.952 46.068 45.100 0.027 0.000 0.771 266 G HN 0.583 nan 8.290 nan 0.000 0.551 267 A N 0.007 122.826 122.820 -0.002 0.000 1.933 267 A HA -0.092 4.221 4.320 -0.011 0.000 0.218 267 A C 2.316 179.899 177.584 -0.002 0.000 1.175 267 A CA 2.283 54.318 52.037 -0.005 0.000 0.628 267 A CB -0.435 18.556 19.000 -0.016 0.000 0.814 267 A HN 0.416 nan 8.150 nan 0.000 0.444 268 Q N -0.351 119.445 119.800 -0.007 0.000 2.124 268 Q HA -0.093 4.241 4.340 -0.011 0.000 0.202 268 Q C 1.848 177.848 176.000 -0.000 0.000 0.977 268 Q CA 1.457 57.253 55.803 -0.011 0.000 0.850 268 Q CB -0.123 28.600 28.738 -0.024 0.000 0.901 268 Q HN 0.450 nan 8.270 nan 0.000 0.429 269 R N -0.644 119.870 120.500 0.022 0.000 2.317 269 R HA 0.270 4.604 4.340 -0.011 0.000 0.208 269 R C 1.673 178.038 176.300 0.107 0.000 0.914 269 R CA 0.661 56.806 56.100 0.075 0.000 1.060 269 R CB -0.374 29.998 30.300 0.120 0.000 1.015 269 R HN 0.330 nan 8.270 nan 0.000 0.498 270 A N 1.385 124.235 122.820 0.051 0.000 1.892 270 A HA -0.208 4.106 4.320 -0.011 0.000 0.218 270 A C 1.995 179.585 177.584 0.010 0.000 1.188 270 A CA 1.438 53.488 52.037 0.022 0.000 0.631 270 A CB -0.278 18.722 19.000 -0.000 0.000 0.822 270 A HN 0.306 nan 8.150 nan 0.000 0.447 271 E N -1.034 119.171 120.200 0.009 0.000 2.051 271 E HA -0.195 4.149 4.350 -0.011 0.000 0.192 271 E C 1.993 178.590 176.600 -0.006 0.000 0.991 271 E CA 1.302 57.702 56.400 0.000 0.000 0.799 271 E CB -0.254 29.443 29.700 -0.004 0.000 0.748 271 E HN 0.490 nan 8.360 nan 0.000 0.449 272 L N 0.669 121.884 121.223 -0.013 0.000 2.046 272 L HA -0.168 4.166 4.340 -0.011 0.000 0.208 272 L C 2.378 179.217 176.870 -0.052 0.000 1.077 272 L CA 1.621 56.402 54.840 -0.099 0.000 0.747 272 L CB -0.390 41.603 42.059 -0.110 0.000 0.896 272 L HN 0.143 nan 8.230 nan 0.000 0.432 273 M N -0.848 118.785 119.600 0.055 0.000 2.117 273 M HA -0.236 4.238 4.480 -0.011 0.000 0.262 273 M C 2.296 178.602 176.300 0.011 0.000 1.065 273 M CA 2.002 57.308 55.300 0.011 0.000 1.114 273 M CB -0.560 32.023 32.600 -0.028 0.000 1.361 273 M HN 0.495 nan 8.290 nan 0.000 0.408 274 Q N -1.007 118.779 119.800 -0.024 0.000 2.030 274 Q HA -0.216 4.118 4.340 -0.011 0.000 0.204 274 Q C 2.160 178.232 176.000 0.119 0.000 0.986 274 Q CA 2.368 58.172 55.803 0.003 0.000 0.843 274 Q CB -0.489 28.246 28.738 -0.005 0.000 0.904 274 Q HN 0.620 nan 8.270 nan 0.000 0.420 275 S N -0.349 115.417 115.700 0.111 0.000 2.370 275 S HA -0.178 4.286 4.470 -0.011 0.000 0.226 275 S C 1.452 176.231 174.600 0.297 0.000 1.033 275 S CA 1.391 59.682 58.200 0.151 0.000 1.011 275 S CB -0.598 62.656 63.200 0.090 0.000 0.852 275 S HN 0.665 nan 8.310 nan 0.000 0.457 276 W N 1.288 122.654 121.300 0.111 0.000 2.354 276 W HA -0.036 4.625 4.660 0.001 0.000 0.315 276 W C 1.693 178.356 176.519 0.241 0.000 1.206 276 W CA 0.971 58.471 57.345 0.258 0.000 1.290 276 W CB -1.263 28.335 29.460 0.230 0.000 1.152 276 W HN 0.357 nan 8.180 nan 0.000 0.489 277 F N 1.130 121.091 119.950 0.018 0.000 2.102 277 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 277 F C 2.425 178.180 175.800 -0.074 0.000 1.105 277 F CA 2.212 60.126 58.000 -0.143 0.000 1.239 277 F CB -1.169 37.783 39.000 -0.080 0.000 0.991 277 F HN -0.026 nan 8.300 nan 0.000 0.474 278 E N -0.095 120.223 120.200 0.198 0.000 2.085 278 E HA -0.236 4.108 4.350 -0.011 0.000 0.194 278 E C 2.105 178.750 176.600 0.074 0.000 0.994 278 E CA 1.438 57.904 56.400 0.110 0.000 0.801 278 E CB -0.200 29.564 29.700 0.107 0.000 0.743 278 E HN 0.401 nan 8.360 nan 0.000 0.453 279 K N 0.277 120.751 120.400 0.123 0.000 2.155 279 K HA -0.039 4.274 4.320 -0.011 0.000 0.203 279 K C 2.114 178.732 176.600 0.029 0.000 1.052 279 K CA 0.645 56.998 56.287 0.109 0.000 0.948 279 K CB 0.036 32.658 32.500 0.205 0.000 0.728 279 K HN 0.124 nan 8.250 nan 0.000 0.448 280 I N 1.035 121.571 120.570 -0.057 0.000 2.202 280 I HA -0.281 3.882 4.170 -0.011 0.000 0.242 280 I C 2.187 178.189 176.117 -0.192 0.000 1.091 280 I CA 1.291 62.457 61.300 -0.224 0.000 1.368 280 I CB -0.253 37.406 38.000 -0.569 0.000 1.058 280 I HN 0.088 nan 8.210 nan 0.000 0.410 281 I N 0.629 121.103 120.570 -0.160 0.000 2.208 281 I HA -0.325 3.839 4.170 -0.011 0.000 0.245 281 I C 2.624 178.703 176.117 -0.062 0.000 1.097 281 I CA 1.546 62.780 61.300 -0.110 0.000 1.363 281 I CB -0.475 37.488 38.000 -0.062 0.000 1.051 281 I HN 0.312 nan 8.210 nan 0.000 0.413 282 E N 1.387 121.567 120.200 -0.032 0.000 2.130 282 E HA -0.266 4.077 4.350 -0.011 0.000 0.196 282 E C 1.880 178.465 176.600 -0.024 0.000 0.998 282 E CA 1.423 57.815 56.400 -0.013 0.000 0.806 282 E CB 0.105 29.811 29.700 0.009 0.000 0.738 282 E HN 0.410 nan 8.360 nan 0.000 0.459 283 K N -0.095 120.280 120.400 -0.042 0.000 2.367 283 K HA 0.151 4.465 4.320 -0.011 0.000 0.194 283 K C 0.277 176.841 176.600 -0.059 0.000 1.027 283 K CA -0.261 56.000 56.287 -0.044 0.000 1.075 283 K CB 0.283 32.757 32.500 -0.043 0.000 0.845 283 K HN 0.162 nan 8.250 nan 0.000 0.529 284 L N 3.053 124.230 121.223 -0.077 0.000 2.525 284 L HA 0.006 4.340 4.340 -0.011 0.000 0.278 284 L C -2.114 174.726 176.870 -0.050 0.000 1.218 284 L CA -1.554 53.239 54.840 -0.078 0.000 0.878 284 L CB -0.235 41.772 42.059 -0.086 0.000 1.127 284 L HN -0.149 nan 8.230 nan 0.000 0.492 285 P HA 0.070 nan 4.420 nan 0.000 0.265 285 P C -0.947 176.338 177.300 -0.025 0.000 1.193 285 P CA 0.232 63.314 63.100 -0.030 0.000 0.765 285 P CB 0.557 32.240 31.700 -0.027 0.000 0.823 286 K N 0.000 120.389 120.400 -0.018 0.000 2.780 286 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 286 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 286 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543