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 1l31_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKRVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.821 176.300 -0.799 0.000 1.140 1 M CA 0.000 54.807 55.300 -0.821 0.000 0.988 1 M CB 0.000 31.713 32.600 -1.479 0.000 1.302 2 N N 1.933 120.277 118.700 -0.594 0.000 2.774 2 N HA 0.483 5.222 4.740 -0.002 0.000 0.264 2 N C -0.079 175.293 175.510 -0.229 0.000 1.415 2 N CA -0.880 52.008 53.050 -0.270 0.000 0.815 2 N CB 0.485 38.944 38.487 -0.048 0.000 1.514 2 N HN 0.616 nan 8.380 nan 0.000 0.523 3 I N -0.337 120.188 120.570 -0.076 0.000 2.248 3 I HA -0.074 4.095 4.170 -0.002 0.000 0.248 3 I C 1.087 177.046 176.117 -0.262 0.000 1.107 3 I CA 1.410 62.605 61.300 -0.175 0.000 1.373 3 I CB -0.594 37.260 38.000 -0.243 0.000 1.055 3 I HN 0.617 nan 8.210 nan 0.000 0.418 4 F N 0.701 120.563 119.950 -0.147 0.000 2.163 4 F HA -0.124 4.402 4.527 -0.001 0.000 0.297 4 F C 2.473 178.303 175.800 0.050 0.000 1.094 4 F CA 1.531 59.479 58.000 -0.087 0.000 1.290 4 F CB -0.683 38.239 39.000 -0.129 0.000 1.017 4 F HN 0.094 nan 8.300 nan 0.000 0.483 5 E N -0.000 120.263 120.200 0.105 0.000 2.077 5 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 5 E C 2.221 178.772 176.600 -0.081 0.000 0.989 5 E CA 1.393 57.785 56.400 -0.012 0.000 0.800 5 E CB -0.301 29.314 29.700 -0.142 0.000 0.746 5 E HN 0.405 nan 8.360 nan 0.000 0.452 6 M N 0.703 120.170 119.600 -0.222 0.000 2.065 6 M HA -0.199 4.280 4.480 -0.002 0.000 0.259 6 M C 2.106 178.344 176.300 -0.104 0.000 1.069 6 M CA 1.587 56.686 55.300 -0.334 0.000 1.110 6 M CB -0.026 32.315 32.600 -0.430 0.000 1.328 6 M HN 0.125 nan 8.290 nan 0.000 0.405 7 L N -0.249 120.937 121.223 -0.061 0.000 2.217 7 L HA -0.160 4.179 4.340 -0.002 0.000 0.211 7 L C 2.580 179.429 176.870 -0.036 0.000 1.107 7 L CA 1.017 55.819 54.840 -0.063 0.000 0.783 7 L CB -0.531 41.411 42.059 -0.193 0.000 0.919 7 L HN 0.368 nan 8.230 nan 0.000 0.442 8 R N 0.749 121.271 120.500 0.036 0.000 2.148 8 R HA -0.096 4.243 4.340 -0.002 0.000 0.223 8 R C 1.964 178.251 176.300 -0.022 0.000 1.088 8 R CA 1.372 57.433 56.100 -0.065 0.000 0.985 8 R CB -0.379 29.938 30.300 0.029 0.000 0.880 8 R HN 0.254 nan 8.270 nan 0.000 0.451 9 I N 0.631 121.228 120.570 0.045 0.000 2.286 9 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 9 I C 1.353 177.528 176.117 0.097 0.000 1.104 9 I CA 1.365 62.720 61.300 0.091 0.000 1.397 9 I CB -0.214 37.904 38.000 0.197 0.000 1.072 9 I HN 0.182 nan 8.210 nan 0.000 0.417 10 D N 0.320 120.799 120.400 0.133 0.000 2.183 10 D HA -0.115 4.524 4.640 -0.002 0.000 0.203 10 D C 2.069 178.417 176.300 0.080 0.000 0.969 10 D CA 1.028 55.105 54.000 0.128 0.000 0.842 10 D CB 0.024 40.934 40.800 0.184 0.000 0.957 10 D HN 0.332 nan 8.370 nan 0.000 0.484 11 E N -0.189 120.035 120.200 0.039 0.000 2.290 11 E HA 0.243 4.592 4.350 -0.002 0.000 0.197 11 E C 1.334 177.937 176.600 0.005 0.000 0.948 11 E CA 0.537 56.969 56.400 0.054 0.000 0.895 11 E CB 0.837 30.567 29.700 0.049 0.000 0.865 11 E HN 0.175 nan 8.360 nan 0.000 0.486 12 G N 1.549 110.322 108.800 -0.046 0.000 2.760 12 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.246 12 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.246 12 G C -1.077 173.766 174.900 -0.096 0.000 1.359 12 G CA -0.184 44.871 45.100 -0.074 0.000 0.861 12 G HN 0.161 nan 8.290 nan 0.000 0.541 13 L N 0.103 121.268 121.223 -0.096 0.000 2.406 13 L HA 0.889 5.228 4.340 -0.002 0.000 0.272 13 L C -0.142 176.686 176.870 -0.070 0.000 0.980 13 L CA -0.760 54.036 54.840 -0.074 0.000 0.831 13 L CB 1.647 43.667 42.059 -0.065 0.000 1.253 13 L HN 0.781 nan 8.230 nan 0.000 0.406 14 R N 5.853 126.341 120.500 -0.018 0.000 2.538 14 R HA 0.429 4.768 4.340 -0.002 0.000 0.292 14 R C -0.106 176.258 176.300 0.108 0.000 1.008 14 R CA -0.638 55.459 56.100 -0.005 0.000 0.896 14 R CB 1.854 32.059 30.300 -0.158 0.000 1.187 14 R HN 0.763 nan 8.270 nan 0.000 0.440 15 L N 1.030 122.296 121.223 0.071 0.000 2.591 15 L HA 0.149 4.488 4.340 -0.002 0.000 0.228 15 L C 0.478 177.401 176.870 0.089 0.000 1.133 15 L CA 0.621 55.505 54.840 0.073 0.000 0.880 15 L CB -0.130 41.953 42.059 0.040 0.000 1.033 15 L HN 0.289 nan 8.230 nan 0.000 0.450 16 K N 0.486 120.961 120.400 0.125 0.000 2.375 16 K HA 0.453 4.772 4.320 -0.002 0.000 0.249 16 K C -0.375 176.346 176.600 0.200 0.000 0.942 16 K CA -0.590 55.772 56.287 0.125 0.000 0.806 16 K CB 1.557 34.116 32.500 0.098 0.000 1.227 16 K HN -0.147 nan 8.250 nan 0.000 0.430 17 I N 5.199 125.845 120.570 0.127 0.000 2.845 17 I HA -0.046 4.123 4.170 -0.002 0.000 0.296 17 I C -0.127 176.122 176.117 0.221 0.000 1.216 17 I CA 0.625 61.990 61.300 0.108 0.000 1.438 17 I CB -0.137 37.862 38.000 -0.002 0.000 1.342 17 I HN 0.645 nan 8.210 nan 0.000 0.577 18 Y N 4.592 124.998 120.300 0.177 0.000 2.677 18 Y HA 0.657 5.206 4.550 -0.002 0.000 0.334 18 Y C -1.280 174.738 175.900 0.196 0.000 1.154 18 Y CA -1.598 56.600 58.100 0.164 0.000 1.070 18 Y CB 0.958 39.475 38.460 0.094 0.000 1.294 18 Y HN 0.281 nan 8.280 nan 0.000 0.475 19 K N 1.488 122.011 120.400 0.206 0.000 2.138 19 K HA 0.270 4.589 4.320 -0.002 0.000 0.263 19 K C -1.157 175.519 176.600 0.127 0.000 0.965 19 K CA -0.860 55.432 56.287 0.008 0.000 0.868 19 K CB 1.225 33.672 32.500 -0.088 0.000 1.083 19 K HN 0.661 nan 8.250 nan 0.000 0.443 20 D N 0.480 120.883 120.400 0.005 0.000 2.300 20 D HA -0.068 4.571 4.640 -0.002 0.000 0.235 20 D C 1.011 177.328 176.300 0.028 0.000 1.338 20 D CA 0.707 54.744 54.000 0.061 0.000 0.903 20 D CB 0.514 41.288 40.800 -0.043 0.000 1.180 20 D HN 0.420 nan 8.370 nan 0.000 0.485 21 T N -0.107 114.468 114.554 0.036 0.000 2.995 21 T HA -0.094 4.255 4.350 -0.002 0.000 0.269 21 T C 1.241 175.894 174.700 -0.079 0.000 1.091 21 T CA 0.873 62.973 62.100 -0.001 0.000 1.128 21 T CB -0.059 68.823 68.868 0.023 0.000 0.891 21 T HN 0.338 nan 8.240 nan 0.000 0.492 22 E N -0.146 119.963 120.200 -0.152 0.000 2.489 22 E HA 0.224 4.573 4.350 -0.002 0.000 0.193 22 E C 1.494 177.749 176.600 -0.575 0.000 1.057 22 E CA 0.123 56.314 56.400 -0.349 0.000 0.866 22 E CB 0.153 29.644 29.700 -0.350 0.000 0.916 22 E HN 0.501 nan 8.360 nan 0.000 0.500 23 G N 0.734 109.291 108.800 -0.405 0.000 2.157 23 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.248 23 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.248 23 G C -0.141 174.487 174.900 -0.453 0.000 0.979 23 G CA 0.120 44.984 45.100 -0.392 0.000 0.650 23 G HN 0.285 nan 8.290 nan 0.000 0.529 24 Y N -0.671 119.532 120.300 -0.161 0.000 2.335 24 Y HA 0.582 5.131 4.550 -0.002 0.000 0.323 24 Y C 1.004 176.776 175.900 -0.214 0.000 1.224 24 Y CA -1.282 56.697 58.100 -0.201 0.000 1.241 24 Y CB 0.718 39.117 38.460 -0.102 0.000 1.235 24 Y HN 0.143 nan 8.280 nan 0.000 0.492 25 Y N 1.543 121.908 120.300 0.107 0.000 2.569 25 Y HA 0.170 4.719 4.550 -0.002 0.000 0.332 25 Y C 0.343 176.163 175.900 -0.132 0.000 1.120 25 Y CA 0.217 58.294 58.100 -0.039 0.000 1.416 25 Y CB 0.482 38.937 38.460 -0.008 0.000 1.210 25 Y HN 0.559 nan 8.280 nan 0.000 0.528 26 T N 4.890 119.351 114.554 -0.156 0.000 2.864 26 T HA 0.662 5.011 4.350 -0.002 0.000 0.299 26 T C -1.269 173.193 174.700 -0.397 0.000 1.166 26 T CA -0.737 61.149 62.100 -0.357 0.000 1.007 26 T CB 2.185 70.664 68.868 -0.648 0.000 1.219 26 T HN 0.539 nan 8.240 nan 0.000 0.506 27 I N -0.415 120.096 120.570 -0.098 0.000 3.093 27 I HA 0.577 4.746 4.170 -0.002 0.000 0.308 27 I C 0.375 176.653 176.117 0.267 0.000 1.303 27 I CA 0.285 61.661 61.300 0.126 0.000 0.975 27 I CB 1.645 39.711 38.000 0.111 0.000 1.286 27 I HN 0.957 nan 8.210 nan 0.000 0.459 28 G N 4.538 113.503 108.800 0.274 0.000 2.509 28 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.259 28 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.259 28 G C -0.231 174.773 174.900 0.172 0.000 1.169 28 G CA 0.137 45.345 45.100 0.181 0.000 0.953 28 G HN 0.741 nan 8.290 nan 0.000 0.563 29 I N 2.742 123.360 120.570 0.079 0.000 2.234 29 I HA 0.458 4.627 4.170 -0.002 0.000 0.287 29 I C 1.462 177.686 176.117 0.178 0.000 1.131 29 I CA 0.852 62.112 61.300 -0.066 0.000 1.335 29 I CB 0.026 37.646 38.000 -0.633 0.000 1.511 29 I HN 1.858 nan 8.210 nan 0.000 0.588 30 G N 2.560 111.542 108.800 0.303 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.260 30 G C 0.154 175.214 174.900 0.267 0.000 1.025 30 G CA -0.031 45.287 45.100 0.364 0.000 0.769 30 G HN 0.736 nan 8.290 nan 0.000 0.507 31 H N -0.245 118.919 119.070 0.155 0.000 2.911 31 H HA 0.522 5.077 4.556 -0.002 0.000 0.273 31 H C 0.742 176.071 175.328 0.002 0.000 1.157 31 H CA -0.764 55.323 56.048 0.065 0.000 1.402 31 H CB 0.319 30.136 29.762 0.092 0.000 1.463 31 H HN 0.408 nan 8.280 nan 0.000 0.475 32 L N 5.285 126.271 121.223 -0.395 0.000 2.499 32 L HA 0.059 4.398 4.340 -0.002 0.000 0.273 32 L C -0.187 176.507 176.870 -0.293 0.000 1.195 32 L CA 0.505 55.189 54.840 -0.260 0.000 0.882 32 L CB 0.337 42.265 42.059 -0.217 0.000 1.133 32 L HN 0.856 nan 8.230 nan 0.000 0.483 33 L N 2.874 124.042 121.223 -0.092 0.000 2.269 33 L HA 0.274 4.613 4.340 -0.002 0.000 0.200 33 L C 0.821 177.671 176.870 -0.033 0.000 1.069 33 L CA 0.756 55.585 54.840 -0.018 0.000 0.804 33 L CB -0.020 42.071 42.059 0.052 0.000 0.987 33 L HN 0.811 nan 8.230 nan 0.000 0.468 34 T N -1.782 112.764 114.554 -0.013 0.000 2.885 34 T HA 0.228 4.577 4.350 -0.002 0.000 0.322 34 T C -0.379 174.249 174.700 -0.119 0.000 1.387 34 T CA -0.651 61.421 62.100 -0.046 0.000 1.041 34 T CB 1.573 70.453 68.868 0.020 0.000 1.287 34 T HN -0.007 nan 8.240 nan 0.000 0.491 35 K N 1.224 121.461 120.400 -0.270 0.000 2.404 35 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 35 K C 0.875 177.424 176.600 -0.086 0.000 1.023 35 K CA -0.093 55.879 56.287 -0.525 0.000 1.094 35 K CB 0.361 32.396 32.500 -0.775 0.000 0.841 35 K HN 0.467 nan 8.250 nan 0.000 0.523 36 S N 1.940 117.648 115.700 0.012 0.000 2.565 36 S HA 0.138 4.607 4.470 -0.002 0.000 0.276 36 S C -1.858 172.851 174.600 0.181 0.000 1.326 36 S CA -1.397 56.853 58.200 0.083 0.000 1.045 36 S CB 0.812 64.047 63.200 0.058 0.000 0.918 36 S HN -0.073 nan 8.310 nan 0.000 0.505 37 P HA 0.105 nan 4.420 nan 0.000 0.242 37 P C -0.428 177.051 177.300 0.298 0.000 1.197 37 P CA 0.173 63.377 63.100 0.172 0.000 0.765 37 P CB -0.239 31.516 31.700 0.092 0.000 0.936 38 S N 0.246 116.093 115.700 0.246 0.000 2.462 38 S HA 0.259 4.728 4.470 -0.002 0.000 0.294 38 S C 0.987 175.629 174.600 0.069 0.000 1.144 38 S CA -0.807 57.499 58.200 0.177 0.000 1.088 38 S CB 1.337 64.579 63.200 0.071 0.000 1.009 38 S HN -0.093 nan 8.310 nan 0.000 0.484 39 L N 1.978 123.145 121.223 -0.093 0.000 2.261 39 L HA -0.144 4.195 4.340 -0.002 0.000 0.216 39 L C 1.325 178.035 176.870 -0.268 0.000 1.114 39 L CA 1.334 55.867 54.840 -0.511 0.000 0.777 39 L CB -0.506 41.411 42.059 -0.236 0.000 0.910 39 L HN 0.692 nan 8.230 nan 0.000 0.440 40 N N 0.016 118.647 118.700 -0.114 0.000 2.207 40 N HA -0.058 4.681 4.740 -0.002 0.000 0.182 40 N C 1.863 177.331 175.510 -0.069 0.000 1.020 40 N CA 1.266 54.269 53.050 -0.078 0.000 0.858 40 N CB -0.034 38.431 38.487 -0.035 0.000 0.991 40 N HN 0.311 nan 8.380 nan 0.000 0.427 41 A N 1.368 124.162 122.820 -0.044 0.000 1.883 41 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 41 A C 2.382 179.935 177.584 -0.051 0.000 1.186 41 A CA 2.137 54.159 52.037 -0.025 0.000 0.624 41 A CB -0.911 18.097 19.000 0.013 0.000 0.822 41 A HN 0.315 nan 8.150 nan 0.000 0.444 42 A N -0.477 122.276 122.820 -0.111 0.000 1.883 42 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 42 A C 2.102 179.612 177.584 -0.123 0.000 1.186 42 A CA 2.278 54.225 52.037 -0.150 0.000 0.624 42 A CB -0.487 18.250 19.000 -0.439 0.000 0.822 42 A HN 0.478 nan 8.150 nan 0.000 0.444 43 K N -0.362 119.950 120.400 -0.147 0.000 2.103 43 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 43 K C 2.436 179.005 176.600 -0.051 0.000 1.048 43 K CA 1.444 57.674 56.287 -0.094 0.000 0.930 43 K CB -0.215 32.231 32.500 -0.090 0.000 0.716 43 K HN 0.491 nan 8.250 nan 0.000 0.444 44 S N 0.221 115.895 115.700 -0.044 0.000 2.371 44 S HA -0.100 4.369 4.470 -0.002 0.000 0.224 44 S C 1.694 176.285 174.600 -0.014 0.000 1.029 44 S CA 0.903 59.088 58.200 -0.025 0.000 0.978 44 S CB -0.134 63.053 63.200 -0.022 0.000 0.833 44 S HN 0.205 nan 8.310 nan 0.000 0.466 45 E N 1.040 121.233 120.200 -0.012 0.000 2.077 45 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 45 E C 2.080 178.691 176.600 0.018 0.000 0.989 45 E CA 0.857 57.261 56.400 0.008 0.000 0.800 45 E CB -0.651 29.057 29.700 0.013 0.000 0.746 45 E HN 0.490 nan 8.360 nan 0.000 0.452 46 L N 1.913 123.141 121.223 0.007 0.000 2.013 46 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 46 L C 1.568 178.438 176.870 -0.001 0.000 1.073 46 L CA 1.999 56.844 54.840 0.009 0.000 0.753 46 L CB -0.428 41.629 42.059 -0.004 0.000 0.890 46 L HN -0.070 nan 8.230 nan 0.000 0.432 47 D N -0.668 119.727 120.400 -0.007 0.000 2.178 47 D HA -0.189 4.450 4.640 -0.002 0.000 0.202 47 D C 2.125 178.422 176.300 -0.005 0.000 0.974 47 D CA 1.154 55.150 54.000 -0.008 0.000 0.841 47 D CB -0.065 40.729 40.800 -0.010 0.000 0.953 47 D HN 0.420 nan 8.370 nan 0.000 0.478 48 K N 0.734 121.134 120.400 -0.001 0.000 2.057 48 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 48 K C 1.922 178.523 176.600 0.003 0.000 1.049 48 K CA 1.288 57.576 56.287 0.002 0.000 0.931 48 K CB 0.008 32.511 32.500 0.005 0.000 0.714 48 K HN 0.016 nan 8.250 nan 0.000 0.440 49 A N 0.740 123.563 122.820 0.004 0.000 1.968 49 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 49 A C 1.868 179.434 177.584 -0.030 0.000 1.169 49 A CA 1.015 53.045 52.037 -0.010 0.000 0.638 49 A CB -0.160 18.834 19.000 -0.010 0.000 0.812 49 A HN 0.302 nan 8.150 nan 0.000 0.446 50 I N -2.018 118.538 120.570 -0.023 0.000 3.526 50 I HA 0.171 4.340 4.170 -0.002 0.000 0.294 50 I C 1.645 177.755 176.117 -0.012 0.000 1.229 50 I CA 1.327 62.614 61.300 -0.022 0.000 1.408 50 I CB -1.044 36.945 38.000 -0.019 0.000 1.127 50 I HN 0.491 nan 8.210 nan 0.000 0.439 51 G N 3.122 111.917 108.800 -0.008 0.000 2.165 51 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.226 51 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.226 51 G C 0.320 175.217 174.900 -0.005 0.000 1.035 51 G CA 0.465 45.562 45.100 -0.006 0.000 0.744 51 G HN 0.602 nan 8.290 nan 0.000 0.501 52 R N -1.966 118.531 120.500 -0.005 0.000 2.747 52 R HA 0.530 4.869 4.340 -0.002 0.000 0.272 52 R C -1.206 175.091 176.300 -0.005 0.000 1.032 52 R CA -0.945 55.152 56.100 -0.005 0.000 0.896 52 R CB 0.246 30.544 30.300 -0.004 0.000 1.253 52 R HN 0.023 nan 8.270 nan 0.000 0.461 53 N N -0.103 118.594 118.700 -0.005 0.000 2.406 53 N HA 0.233 4.972 4.740 -0.002 0.000 0.251 53 N C -0.344 175.163 175.510 -0.005 0.000 1.069 53 N CA -0.308 52.739 53.050 -0.006 0.000 0.947 53 N CB 0.930 39.413 38.487 -0.005 0.000 1.111 53 N HN 0.514 nan 8.380 nan 0.000 0.497 54 C N 1.635 120.931 119.300 -0.007 0.000 2.791 54 C HA 0.261 4.720 4.460 -0.002 0.000 0.288 54 C C 0.990 175.977 174.990 -0.004 0.000 1.271 54 C CA -0.353 58.663 59.018 -0.004 0.000 1.726 54 C CB -1.489 26.249 27.740 -0.003 0.000 2.145 54 C HN 0.987 nan 8.230 nan 0.000 0.572 55 N N 0.424 119.118 118.700 -0.010 0.000 2.725 55 N HA -0.129 4.610 4.740 -0.002 0.000 0.251 55 N C 0.710 176.212 175.510 -0.012 0.000 1.031 55 N CA 1.413 54.456 53.050 -0.012 0.000 0.720 55 N CB -1.259 37.224 38.487 -0.007 0.000 0.930 55 N HN 0.939 nan 8.380 nan 0.000 0.543 56 G N -2.418 106.372 108.800 -0.017 0.000 2.162 56 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.260 56 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.260 56 G C 0.131 175.038 174.900 0.011 0.000 0.976 56 G CA 0.774 45.866 45.100 -0.013 0.000 0.655 56 G HN 1.528 nan 8.290 nan 0.000 0.533 57 V N 1.102 121.024 119.914 0.013 0.000 2.888 57 V HA 0.834 4.953 4.120 -0.002 0.000 0.309 57 V C -0.216 175.890 176.094 0.021 0.000 1.114 57 V CA -0.469 61.845 62.300 0.025 0.000 0.940 57 V CB 1.940 33.776 31.823 0.022 0.000 1.021 57 V HN 1.025 nan 8.190 nan 0.000 0.426 58 I N 2.706 123.293 120.570 0.029 0.000 3.108 58 I HA 0.861 5.030 4.170 -0.002 0.000 0.312 58 I C 0.191 176.322 176.117 0.023 0.000 1.095 58 I CA -0.510 60.804 61.300 0.023 0.000 1.000 58 I CB 2.338 40.352 38.000 0.023 0.000 1.229 58 I HN 0.744 nan 8.210 nan 0.000 0.454 59 T N -0.833 113.732 114.554 0.018 0.000 2.847 59 T HA 0.308 4.657 4.350 -0.002 0.000 0.279 59 T C 0.793 175.506 174.700 0.021 0.000 0.984 59 T CA -0.495 61.615 62.100 0.016 0.000 0.988 59 T CB 1.676 70.551 68.868 0.012 0.000 1.040 59 T HN 0.847 nan 8.240 nan 0.000 0.528 60 K N 0.106 120.517 120.400 0.019 0.000 2.032 60 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 60 K C 1.945 178.563 176.600 0.030 0.000 1.048 60 K CA 1.866 58.166 56.287 0.022 0.000 0.927 60 K CB -0.381 32.128 32.500 0.014 0.000 0.712 60 K HN 0.698 nan 8.250 nan 0.000 0.441 61 D N 0.577 120.990 120.400 0.022 0.000 2.154 61 D HA -0.221 4.418 4.640 -0.002 0.000 0.190 61 D C 1.695 178.012 176.300 0.029 0.000 1.003 61 D CA 1.662 55.675 54.000 0.022 0.000 0.849 61 D CB 0.095 40.903 40.800 0.013 0.000 0.942 61 D HN 0.367 nan 8.370 nan 0.000 0.446 62 E N -0.003 120.212 120.200 0.024 0.000 2.107 62 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 62 E C 2.110 178.729 176.600 0.033 0.000 0.982 62 E CA 0.684 57.096 56.400 0.020 0.000 0.809 62 E CB -0.014 29.692 29.700 0.010 0.000 0.756 62 E HN 0.219 nan 8.360 nan 0.000 0.459 63 A N 1.460 124.308 122.820 0.047 0.000 1.902 63 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 63 A C 1.901 179.562 177.584 0.130 0.000 1.181 63 A CA 1.482 53.561 52.037 0.070 0.000 0.623 63 A CB -0.378 18.654 19.000 0.054 0.000 0.818 63 A HN 0.155 nan 8.150 nan 0.000 0.443 64 E N -0.592 119.687 120.200 0.130 0.000 2.152 64 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 64 E C 2.049 178.770 176.600 0.201 0.000 0.983 64 E CA 1.009 57.536 56.400 0.212 0.000 0.818 64 E CB -0.092 29.688 29.700 0.133 0.000 0.758 64 E HN 0.641 nan 8.360 nan 0.000 0.467 65 K N 1.202 121.670 120.400 0.113 0.000 2.026 65 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 65 K C 2.151 178.814 176.600 0.105 0.000 1.048 65 K CA 0.958 57.294 56.287 0.082 0.000 0.929 65 K CB -0.066 32.456 32.500 0.037 0.000 0.713 65 K HN 0.091 nan 8.250 nan 0.000 0.439 66 L N 0.167 121.441 121.223 0.085 0.000 2.042 66 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 66 L C 2.476 179.511 176.870 0.274 0.000 1.076 66 L CA 1.509 56.382 54.840 0.055 0.000 0.749 66 L CB -0.524 41.456 42.059 -0.132 0.000 0.893 66 L HN 0.261 nan 8.230 nan 0.000 0.432 67 F N 1.050 121.099 119.950 0.164 0.000 2.134 67 F HA -0.276 4.250 4.527 -0.002 0.000 0.299 67 F C 2.217 178.208 175.800 0.319 0.000 1.097 67 F CA 1.737 59.904 58.000 0.277 0.000 1.264 67 F CB -0.077 39.076 39.000 0.254 0.000 1.001 67 F HN 0.162 nan 8.300 nan 0.000 0.479 68 N N -0.105 118.760 118.700 0.276 0.000 2.084 68 N HA -0.241 4.498 4.740 -0.002 0.000 0.190 68 N C 1.658 177.258 175.510 0.151 0.000 1.030 68 N CA 1.649 54.809 53.050 0.183 0.000 0.849 68 N CB -0.209 38.334 38.487 0.093 0.000 1.012 68 N HN 0.445 nan 8.380 nan 0.000 0.423 69 Q N 0.387 120.272 119.800 0.142 0.000 2.084 69 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 69 Q C 1.067 177.145 176.000 0.130 0.000 0.978 69 Q CA 1.113 56.983 55.803 0.111 0.000 0.844 69 Q CB 0.046 28.838 28.738 0.090 0.000 0.898 69 Q HN 0.404 nan 8.270 nan 0.000 0.426 70 D N -0.019 120.508 120.400 0.213 0.000 2.117 70 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 70 D C 2.012 178.441 176.300 0.216 0.000 0.982 70 D CA 0.879 55.009 54.000 0.216 0.000 0.828 70 D CB -0.157 40.831 40.800 0.313 0.000 0.967 70 D HN 0.050 nan 8.370 nan 0.000 0.464 71 V N 1.105 121.131 119.914 0.187 0.000 2.295 71 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 71 V C 2.166 178.253 176.094 -0.012 0.000 1.049 71 V CA 1.953 64.244 62.300 -0.015 0.000 1.024 71 V CB -0.554 30.966 31.823 -0.505 0.000 0.648 71 V HN 0.095 nan 8.190 nan 0.000 0.447 72 D N 0.225 120.638 120.400 0.023 0.000 2.116 72 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 72 D C 2.101 178.406 176.300 0.007 0.000 0.998 72 D CA 1.754 55.768 54.000 0.022 0.000 0.836 72 D CB -0.196 40.632 40.800 0.045 0.000 0.951 72 D HN 0.388 nan 8.370 nan 0.000 0.449 73 A N 0.296 123.128 122.820 0.021 0.000 1.902 73 A HA 0.020 4.339 4.320 -0.002 0.000 0.217 73 A C 2.360 179.934 177.584 -0.018 0.000 1.181 73 A CA 2.239 54.276 52.037 0.000 0.000 0.623 73 A CB -1.084 17.918 19.000 0.004 0.000 0.818 73 A HN 0.338 nan 8.150 nan 0.000 0.443 74 A N -0.508 122.314 122.820 0.003 0.000 1.877 74 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 74 A C 2.244 179.798 177.584 -0.051 0.000 1.186 74 A CA 1.889 53.926 52.037 -0.000 0.000 0.620 74 A CB -1.053 18.003 19.000 0.093 0.000 0.822 74 A HN 0.411 nan 8.150 nan 0.000 0.443 75 V N -0.091 119.785 119.914 -0.064 0.000 2.287 75 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 75 V C 2.657 178.651 176.094 -0.166 0.000 1.053 75 V CA 2.357 64.574 62.300 -0.139 0.000 1.027 75 V CB -0.830 30.934 31.823 -0.099 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.027 120.415 120.500 -0.096 0.000 2.096 76 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 76 R C 2.445 178.695 176.300 -0.084 0.000 1.127 76 R CA 1.451 57.503 56.100 -0.081 0.000 0.968 76 R CB -0.767 29.506 30.300 -0.045 0.000 0.861 76 R HN 0.606 nan 8.270 nan 0.000 0.440 77 G N 0.821 109.575 108.800 -0.076 0.000 2.408 77 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 77 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 77 G C 1.423 176.270 174.900 -0.088 0.000 1.150 77 G CA 0.409 45.467 45.100 -0.070 0.000 0.776 77 G HN 0.161 nan 8.290 nan 0.000 0.542 78 I N 0.516 121.008 120.570 -0.131 0.000 2.163 78 I HA -0.176 3.993 4.170 -0.002 0.000 0.243 78 I C 2.620 178.634 176.117 -0.172 0.000 1.085 78 I CA 0.889 62.088 61.300 -0.169 0.000 1.347 78 I CB -0.176 37.633 38.000 -0.317 0.000 1.044 78 I HN 0.138 nan 8.210 nan 0.000 0.408 79 L N -0.164 120.941 121.223 -0.198 0.000 2.201 79 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 79 L C 2.535 179.361 176.870 -0.073 0.000 1.105 79 L CA 1.112 55.868 54.840 -0.141 0.000 0.775 79 L CB -0.573 41.405 42.059 -0.136 0.000 0.913 79 L HN 0.156 nan 8.230 nan 0.000 0.440 80 R N -0.351 120.110 120.500 -0.065 0.000 2.240 80 R HA 0.025 4.364 4.340 -0.002 0.000 0.203 80 R C 0.682 176.963 176.300 -0.031 0.000 1.011 80 R CA 0.072 56.147 56.100 -0.041 0.000 1.007 80 R CB -0.047 30.230 30.300 -0.038 0.000 0.911 80 R HN 0.239 nan 8.270 nan 0.000 0.468 81 N N 0.536 119.214 118.700 -0.036 0.000 2.437 81 N HA 0.109 4.848 4.740 -0.002 0.000 0.259 81 N C 0.372 175.875 175.510 -0.012 0.000 0.983 81 N CA 0.047 53.083 53.050 -0.023 0.000 0.937 81 N CB 1.728 40.200 38.487 -0.026 0.000 1.122 81 N HN 0.005 nan 8.380 nan 0.000 0.499 82 A N 5.410 128.227 122.820 -0.005 0.000 1.892 82 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 82 A C 1.891 179.482 177.584 0.011 0.000 1.188 82 A CA 1.509 53.548 52.037 0.004 0.000 0.631 82 A CB -0.277 18.725 19.000 0.003 0.000 0.822 82 A HN 0.823 nan 8.150 nan 0.000 0.447 83 K N -0.217 120.189 120.400 0.010 0.000 2.057 83 K HA -0.036 4.283 4.320 -0.002 0.000 0.207 83 K C 1.910 178.526 176.600 0.026 0.000 1.049 83 K CA 1.402 57.699 56.287 0.016 0.000 0.931 83 K CB -0.512 31.997 32.500 0.015 0.000 0.714 83 K HN 0.494 nan 8.250 nan 0.000 0.440 84 L N 1.432 122.667 121.223 0.020 0.000 2.072 84 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 84 L C 2.799 179.709 176.870 0.068 0.000 1.079 84 L CA 1.152 56.012 54.840 0.033 0.000 0.752 84 L CB -0.458 41.604 42.059 0.005 0.000 0.906 84 L HN 0.179 nan 8.230 nan 0.000 0.436 85 K N 0.469 120.892 120.400 0.037 0.000 2.103 85 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 85 K C 2.334 179.003 176.600 0.115 0.000 1.048 85 K CA 1.287 57.611 56.287 0.061 0.000 0.930 85 K CB -0.004 32.507 32.500 0.017 0.000 0.716 85 K HN 0.087 nan 8.250 nan 0.000 0.444 86 R N 0.108 120.653 120.500 0.075 0.000 2.080 86 R HA -0.145 4.194 4.340 -0.002 0.000 0.236 86 R C 2.127 178.479 176.300 0.086 0.000 1.137 86 R CA 1.963 58.104 56.100 0.068 0.000 0.943 86 R CB -0.227 30.098 30.300 0.041 0.000 0.846 86 R HN 0.088 nan 8.270 nan 0.000 0.431 87 V N -0.236 119.735 119.914 0.095 0.000 2.358 87 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 87 V C 1.891 178.071 176.094 0.144 0.000 1.047 87 V CA 1.728 64.086 62.300 0.097 0.000 1.035 87 V CB -0.796 31.074 31.823 0.079 0.000 0.658 87 V HN 0.373 nan 8.190 nan 0.000 0.452 88 Y N 1.670 122.001 120.300 0.051 0.000 2.040 88 Y HA -0.334 4.214 4.550 -0.003 0.000 0.275 88 Y C 2.491 178.422 175.900 0.052 0.000 1.171 88 Y CA 2.334 60.467 58.100 0.056 0.000 1.123 88 Y CB -0.292 38.191 38.460 0.037 0.000 0.963 88 Y HN 0.277 nan 8.280 nan 0.000 0.493 89 D N -0.824 119.709 120.400 0.221 0.000 2.221 89 D HA -0.165 4.474 4.640 -0.002 0.000 0.204 89 D C 2.339 178.664 176.300 0.041 0.000 0.982 89 D CA 1.568 55.638 54.000 0.117 0.000 0.857 89 D CB -0.446 40.427 40.800 0.122 0.000 0.934 89 D HN 0.486 nan 8.370 nan 0.000 0.475 90 S N -0.702 115.028 115.700 0.050 0.000 2.496 90 S HA 0.024 4.493 4.470 -0.002 0.000 0.224 90 S C 1.002 175.635 174.600 0.055 0.000 0.996 90 S CA -0.122 58.105 58.200 0.046 0.000 0.927 90 S CB -0.068 63.161 63.200 0.048 0.000 0.774 90 S HN 0.085 nan 8.310 nan 0.000 0.524 91 L N 2.818 124.050 121.223 0.016 0.000 2.399 91 L HA 0.398 4.737 4.340 -0.002 0.000 0.265 91 L C 0.589 177.424 176.870 -0.058 0.000 1.089 91 L CA -1.000 53.858 54.840 0.030 0.000 0.802 91 L CB 0.576 42.633 42.059 -0.004 0.000 1.180 91 L HN 0.369 nan 8.230 nan 0.000 0.454 92 D N 0.915 121.286 120.400 -0.048 0.000 2.384 92 D HA 0.075 4.714 4.640 -0.002 0.000 0.244 92 D C 0.768 176.976 176.300 -0.154 0.000 1.251 92 D CA -0.110 53.834 54.000 -0.093 0.000 0.961 92 D CB 1.293 42.036 40.800 -0.095 0.000 1.116 92 D HN 0.567 nan 8.370 nan 0.000 0.484 93 A N 0.462 123.206 122.820 -0.126 0.000 1.902 93 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 93 A C 2.395 179.885 177.584 -0.157 0.000 1.181 93 A CA 1.526 53.495 52.037 -0.112 0.000 0.623 93 A CB -0.905 18.076 19.000 -0.032 0.000 0.818 93 A HN 0.428 nan 8.150 nan 0.000 0.443 94 V N -0.035 119.727 119.914 -0.253 0.000 2.358 94 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 94 V C 2.592 178.369 176.094 -0.528 0.000 1.047 94 V CA 2.097 64.090 62.300 -0.511 0.000 1.035 94 V CB -0.793 30.572 31.823 -0.763 0.000 0.658 94 V HN 0.519 nan 8.190 nan 0.000 0.452 95 R N -0.292 119.970 120.500 -0.397 0.000 2.148 95 R HA -0.090 4.249 4.340 -0.002 0.000 0.227 95 R C 2.486 178.661 176.300 -0.209 0.000 1.103 95 R CA 1.041 56.953 56.100 -0.313 0.000 0.983 95 R CB -0.325 29.870 30.300 -0.176 0.000 0.874 95 R HN 0.452 nan 8.270 nan 0.000 0.451 96 R N 0.002 120.372 120.500 -0.217 0.000 2.105 96 R HA -0.132 4.207 4.340 -0.002 0.000 0.239 96 R C 2.339 178.595 176.300 -0.074 0.000 1.135 96 R CA 1.515 57.481 56.100 -0.224 0.000 0.967 96 R CB -0.375 29.657 30.300 -0.448 0.000 0.861 96 R HN 0.252 nan 8.270 nan 0.000 0.442 97 C N -0.265 118.956 119.300 -0.131 0.000 2.425 97 C HA -0.078 4.381 4.460 -0.002 0.000 0.277 97 C C 2.863 177.757 174.990 -0.160 0.000 1.280 97 C CA 0.742 59.713 59.018 -0.077 0.000 1.744 97 C CB -0.918 26.838 27.740 0.027 0.000 1.989 97 C HN 0.603 nan 8.230 nan 0.000 0.491 98 A N -0.124 122.470 122.820 -0.377 0.000 1.933 98 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 98 A C 2.031 179.408 177.584 -0.345 0.000 1.175 98 A CA 1.601 53.277 52.037 -0.603 0.000 0.628 98 A CB -0.548 17.563 19.000 -1.482 0.000 0.814 98 A HN 0.511 nan 8.150 nan 0.000 0.444 99 L N -0.204 120.977 121.223 -0.071 0.000 2.072 99 L HA -0.019 4.320 4.340 -0.002 0.000 0.205 99 L C 2.221 179.155 176.870 0.106 0.000 1.079 99 L CA 1.498 56.459 54.840 0.201 0.000 0.752 99 L CB -0.346 41.915 42.059 0.337 0.000 0.906 99 L HN 0.422 nan 8.230 nan 0.000 0.436 100 I N -0.166 120.463 120.570 0.099 0.000 2.208 100 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 100 I C 2.348 178.507 176.117 0.070 0.000 1.097 100 I CA 1.417 62.764 61.300 0.078 0.000 1.363 100 I CB -0.619 37.414 38.000 0.055 0.000 1.051 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 1.248 119.966 118.700 0.029 0.000 2.120 101 N HA -0.175 4.564 4.740 -0.002 0.000 0.188 101 N C 1.942 177.527 175.510 0.124 0.000 1.024 101 N CA 1.651 54.739 53.050 0.064 0.000 0.852 101 N CB -0.067 38.443 38.487 0.038 0.000 1.003 101 N HN 0.297 nan 8.380 nan 0.000 0.424 102 M N -0.066 119.551 119.600 0.028 0.000 2.086 102 M HA -0.134 4.345 4.480 -0.002 0.000 0.261 102 M C 2.203 178.454 176.300 -0.082 0.000 1.067 102 M CA 1.138 56.368 55.300 -0.117 0.000 1.116 102 M CB -0.198 32.220 32.600 -0.305 0.000 1.348 102 M HN -0.056 nan 8.290 nan 0.000 0.407 103 V N -0.073 119.829 119.914 -0.021 0.000 2.343 103 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 103 V C 2.119 178.238 176.094 0.042 0.000 1.051 103 V CA 1.887 64.180 62.300 -0.013 0.000 1.036 103 V CB -0.830 30.989 31.823 -0.008 0.000 0.654 103 V HN 0.365 nan 8.190 nan 0.000 0.451 104 F N 0.640 120.578 119.950 -0.020 0.000 2.095 104 F HA -0.268 4.257 4.527 -0.002 0.000 0.298 104 F C 2.610 178.431 175.800 0.036 0.000 1.104 104 F CA 2.471 60.482 58.000 0.019 0.000 1.232 104 F CB -0.210 38.819 39.000 0.048 0.000 0.987 104 F HN 0.119 nan 8.300 nan 0.000 0.475 105 Q N -0.102 119.863 119.800 0.276 0.000 2.049 105 Q HA -0.179 4.160 4.340 -0.002 0.000 0.198 105 Q C 2.047 178.093 176.000 0.075 0.000 0.971 105 Q CA 1.958 57.890 55.803 0.214 0.000 0.833 105 Q CB -0.083 28.817 28.738 0.269 0.000 0.896 105 Q HN 0.647 nan 8.270 nan 0.000 0.434 106 M N -2.575 117.027 119.600 0.002 0.000 2.337 106 M HA 0.371 4.850 4.480 -0.002 0.000 0.256 106 M C 0.497 176.772 176.300 -0.042 0.000 1.075 106 M CA 0.631 55.916 55.300 -0.026 0.000 1.024 106 M CB 1.182 33.736 32.600 -0.077 0.000 1.429 106 M HN 0.081 nan 8.290 nan 0.000 0.497 107 G N 1.834 110.596 108.800 -0.063 0.000 2.731 107 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.686 107 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.686 107 G C -0.069 174.796 174.900 -0.058 0.000 1.395 107 G CA 0.026 45.087 45.100 -0.066 0.000 0.870 107 G HN 0.515 nan 8.290 nan 0.000 0.591 108 E N -0.211 119.958 120.200 -0.052 0.000 2.086 108 E HA -0.198 4.151 4.350 -0.002 0.000 0.200 108 E C 2.717 179.299 176.600 -0.030 0.000 1.012 108 E CA 2.188 58.561 56.400 -0.043 0.000 0.812 108 E CB -0.131 29.546 29.700 -0.038 0.000 0.743 108 E HN 0.647 nan 8.360 nan 0.000 0.453 109 T N -0.370 114.172 114.554 -0.020 0.000 2.652 109 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 109 T C 1.720 176.435 174.700 0.025 0.000 1.039 109 T CA 1.368 63.469 62.100 0.001 0.000 1.153 109 T CB -0.689 68.179 68.868 0.000 0.000 0.863 109 T HN 0.404 nan 8.240 nan 0.000 0.428 110 G N 0.963 109.776 108.800 0.022 0.000 2.476 110 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 110 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 110 G C 1.711 176.661 174.900 0.083 0.000 1.164 110 G CA 1.137 46.280 45.100 0.071 0.000 0.768 110 G HN 0.449 nan 8.290 nan 0.000 0.560 111 V N 1.556 121.421 119.914 -0.081 0.000 2.427 111 V HA -0.083 4.036 4.120 -0.002 0.000 0.248 111 V C 3.308 179.394 176.094 -0.014 0.000 1.051 111 V CA 1.809 63.978 62.300 -0.218 0.000 1.048 111 V CB -0.835 30.829 31.823 -0.266 0.000 0.666 111 V HN 0.482 nan 8.190 nan 0.000 0.456 112 A N 0.703 123.535 122.820 0.019 0.000 2.024 112 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 112 A C 2.227 179.874 177.584 0.104 0.000 1.164 112 A CA 1.700 53.766 52.037 0.048 0.000 0.643 112 A CB -0.917 18.097 19.000 0.023 0.000 0.806 112 A HN 0.571 nan 8.150 nan 0.000 0.451 113 G N -2.150 106.750 108.800 0.166 0.000 2.848 113 G HA2 0.127 4.086 3.960 -0.002 0.000 0.208 113 G HA3 0.127 4.086 3.960 -0.002 0.000 0.208 113 G C 0.477 175.502 174.900 0.209 0.000 1.152 113 G CA -0.145 45.050 45.100 0.157 0.000 0.789 113 G HN 0.477 nan 8.290 nan 0.000 0.531 114 F N 1.716 121.648 119.950 -0.031 0.000 2.871 114 F HA 0.145 4.671 4.527 -0.003 0.000 0.317 114 F C 2.027 177.807 175.800 -0.033 0.000 1.193 114 F CA -0.687 57.294 58.000 -0.031 0.000 1.311 114 F CB 0.016 38.984 39.000 -0.054 0.000 1.380 114 F HN -0.021 nan 8.300 nan 0.000 0.557 115 T N -0.120 114.494 114.554 0.100 0.000 2.592 115 T HA -0.299 4.050 4.350 -0.002 0.000 0.267 115 T C 1.961 176.677 174.700 0.027 0.000 1.060 115 T CA 1.918 64.045 62.100 0.046 0.000 1.167 115 T CB -0.143 68.734 68.868 0.015 0.000 0.863 115 T HN 0.421 nan 8.240 nan 0.000 0.431 116 N N 0.830 119.536 118.700 0.009 0.000 2.188 116 N HA -0.025 4.714 4.740 -0.002 0.000 0.184 116 N C 2.188 177.698 175.510 -0.001 0.000 1.018 116 N CA 1.121 54.167 53.050 -0.006 0.000 0.858 116 N CB -0.411 38.064 38.487 -0.021 0.000 0.989 116 N HN 0.334 nan 8.380 nan 0.000 0.426 117 S N 1.492 117.213 115.700 0.034 0.000 2.383 117 S HA 0.072 4.541 4.470 -0.002 0.000 0.227 117 S C 2.193 176.775 174.600 -0.029 0.000 1.026 117 S CA 0.447 58.662 58.200 0.025 0.000 0.981 117 S CB -0.203 63.062 63.200 0.109 0.000 0.818 117 S HN 0.234 nan 8.310 nan 0.000 0.472 118 L N 0.964 122.187 121.223 -0.000 0.000 2.083 118 L HA -0.094 4.245 4.340 -0.002 0.000 0.209 118 L C 2.901 179.748 176.870 -0.039 0.000 1.083 118 L CA 1.125 55.949 54.840 -0.027 0.000 0.752 118 L CB -0.447 41.618 42.059 0.009 0.000 0.899 118 L HN 0.238 nan 8.230 nan 0.000 0.433 119 R N 0.080 120.560 120.500 -0.033 0.000 2.066 119 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 119 R C 2.284 178.538 176.300 -0.078 0.000 1.131 119 R CA 1.554 57.627 56.100 -0.045 0.000 0.955 119 R CB -0.219 30.060 30.300 -0.035 0.000 0.851 119 R HN 0.347 nan 8.270 nan 0.000 0.432 120 M N 0.314 119.864 119.600 -0.083 0.000 2.132 120 M HA -0.155 4.324 4.480 -0.002 0.000 0.263 120 M C 2.295 178.482 176.300 -0.187 0.000 1.065 120 M CA 1.414 56.640 55.300 -0.123 0.000 1.122 120 M CB -0.179 32.367 32.600 -0.090 0.000 1.365 120 M HN 0.127 nan 8.290 nan 0.000 0.411 121 L N -0.423 120.717 121.223 -0.138 0.000 2.046 121 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 121 L C 2.676 179.461 176.870 -0.143 0.000 1.077 121 L CA 1.384 56.166 54.840 -0.096 0.000 0.747 121 L CB -0.730 41.278 42.059 -0.085 0.000 0.896 121 L HN 0.422 nan 8.230 nan 0.000 0.432 122 Q N -0.116 119.625 119.800 -0.099 0.000 2.135 122 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 122 Q C 2.005 177.912 176.000 -0.156 0.000 0.981 122 Q CA 1.641 57.395 55.803 -0.082 0.000 0.856 122 Q CB 0.019 28.728 28.738 -0.049 0.000 0.902 122 Q HN 0.570 nan 8.270 nan 0.000 0.425 123 Q N -0.273 119.398 119.800 -0.214 0.000 2.444 123 Q HA -0.003 4.336 4.340 -0.002 0.000 0.206 123 Q C -0.330 175.423 176.000 -0.412 0.000 0.948 123 Q CA 0.161 55.819 55.803 -0.242 0.000 0.946 123 Q CB 0.422 29.039 28.738 -0.201 0.000 1.027 123 Q HN 0.151 nan 8.270 nan 0.000 0.513 124 K N 0.085 120.056 120.400 -0.715 0.000 3.192 124 K HA -0.201 4.118 4.320 -0.002 0.000 0.278 124 K C -0.850 174.912 176.600 -1.396 0.000 1.164 124 K CA 0.555 55.944 56.287 -1.497 0.000 0.816 124 K CB -1.392 30.576 32.500 -0.888 0.000 1.256 124 K HN 0.277 nan 8.250 nan 0.000 0.497 125 R N 0.352 120.359 120.500 -0.822 0.000 2.825 125 R HA 0.104 4.443 4.340 -0.002 0.000 0.261 125 R C 0.777 176.925 176.300 -0.254 0.000 1.341 125 R CA -0.338 55.487 56.100 -0.458 0.000 1.353 125 R CB -0.200 29.953 30.300 -0.245 0.000 1.191 125 R HN 0.272 nan 8.270 nan 0.000 0.590 126 W N 0.950 122.246 121.300 -0.007 0.000 2.335 126 W HA -0.181 4.479 4.660 -0.000 0.000 0.311 126 W C 1.094 177.621 176.519 0.014 0.000 1.213 126 W CA 0.665 58.014 57.345 0.007 0.000 1.274 126 W CB -0.087 29.389 29.460 0.026 0.000 1.148 126 W HN 0.415 nan 8.180 nan 0.000 0.498 127 D N 0.156 120.685 120.400 0.216 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 127 D C 1.772 178.120 176.300 0.078 0.000 0.982 127 D CA 1.583 55.661 54.000 0.130 0.000 0.828 127 D CB -0.277 40.578 40.800 0.093 0.000 0.967 127 D HN 0.144 nan 8.370 nan 0.000 0.464 128 E N 0.444 120.669 120.200 0.041 0.000 2.072 128 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 128 E C 2.029 178.642 176.600 0.021 0.000 0.985 128 E CA 1.107 57.515 56.400 0.012 0.000 0.801 128 E CB -0.231 29.455 29.700 -0.023 0.000 0.750 128 E HN 0.245 nan 8.360 nan 0.000 0.452 129 A N 1.021 123.860 122.820 0.032 0.000 1.933 129 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 129 A C 2.346 179.975 177.584 0.075 0.000 1.175 129 A CA 1.725 53.781 52.037 0.031 0.000 0.628 129 A CB -0.759 18.249 19.000 0.013 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.648 122.242 122.820 0.115 0.000 1.930 130 A HA 0.040 4.359 4.320 -0.002 0.000 0.217 130 A C 2.208 179.835 177.584 0.071 0.000 1.175 130 A CA 1.652 53.771 52.037 0.137 0.000 0.627 130 A CB -0.798 18.294 19.000 0.153 0.000 0.815 130 A HN 0.351 nan 8.150 nan 0.000 0.443 131 V N 1.031 120.967 119.914 0.037 0.000 2.358 131 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 131 V C 2.496 178.578 176.094 -0.020 0.000 1.047 131 V CA 2.112 64.406 62.300 -0.010 0.000 1.035 131 V CB -0.873 30.947 31.823 -0.005 0.000 0.658 131 V HN 0.732 nan 8.190 nan 0.000 0.452 132 N N 0.166 118.872 118.700 0.011 0.000 2.120 132 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 132 N C 1.902 177.451 175.510 0.066 0.000 1.024 132 N CA 1.366 54.425 53.050 0.015 0.000 0.852 132 N CB -0.067 38.429 38.487 0.016 0.000 1.003 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.799 122.115 121.223 0.155 0.000 2.131 133 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 133 L C 2.458 179.517 176.870 0.316 0.000 1.092 133 L CA 1.155 56.214 54.840 0.365 0.000 0.759 133 L CB -0.350 41.983 42.059 0.457 0.000 0.903 133 L HN 0.179 nan 8.230 nan 0.000 0.435 134 A N -1.034 121.785 122.820 -0.001 0.000 2.119 134 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 134 A C 1.267 178.659 177.584 -0.321 0.000 1.153 134 A CA 0.755 52.505 52.037 -0.479 0.000 0.692 134 A CB -0.154 18.306 19.000 -0.900 0.000 0.799 134 A HN 0.054 nan 8.150 nan 0.000 0.458 135 K N 1.775 122.115 120.400 -0.100 0.000 2.502 135 K HA 0.263 4.582 4.320 -0.002 0.000 0.244 135 K C -0.515 176.093 176.600 0.014 0.000 1.249 135 K CA 0.319 56.578 56.287 -0.045 0.000 1.193 135 K CB -0.305 32.167 32.500 -0.046 0.000 1.674 135 K HN 0.504 nan 8.250 nan 0.000 0.302 136 S N -1.846 113.921 115.700 0.112 0.000 2.596 136 S HA 0.394 4.863 4.470 -0.002 0.000 0.270 136 S C 0.673 175.413 174.600 0.233 0.000 1.155 136 S CA -1.153 57.137 58.200 0.150 0.000 0.827 136 S CB 1.747 65.134 63.200 0.312 0.000 1.130 136 S HN 0.326 nan 8.310 nan 0.000 0.467 137 R N -0.293 120.330 120.500 0.205 0.000 2.091 137 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 137 R C 1.932 178.411 176.300 0.299 0.000 1.136 137 R CA 2.213 58.438 56.100 0.209 0.000 0.959 137 R CB -0.527 29.875 30.300 0.171 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.627 122.060 121.300 0.222 0.000 2.302 138 W HA -0.331 4.329 4.660 -0.000 0.000 0.320 138 W C 1.936 178.595 176.519 0.234 0.000 1.241 138 W CA 2.125 59.622 57.345 0.253 0.000 1.264 138 W CB -1.007 28.682 29.460 0.382 0.000 1.154 138 W HN 0.225 nan 8.180 nan 0.000 0.483 139 Y N 1.397 121.702 120.300 0.008 0.000 2.200 139 Y HA -0.183 4.367 4.550 -0.001 0.000 0.290 139 Y C 2.200 178.010 175.900 -0.150 0.000 1.137 139 Y CA 2.673 60.606 58.100 -0.277 0.000 1.163 139 Y CB -0.972 37.435 38.460 -0.088 0.000 0.988 139 Y HN 0.013 nan 8.280 nan 0.000 0.518 140 N N -0.594 118.186 118.700 0.133 0.000 2.309 140 N HA -0.167 4.572 4.740 -0.002 0.000 0.182 140 N C 1.603 177.076 175.510 -0.062 0.000 1.018 140 N CA 1.135 54.201 53.050 0.027 0.000 0.876 140 N CB -0.092 38.460 38.487 0.110 0.000 0.972 140 N HN 0.268 nan 8.380 nan 0.000 0.434 141 Q N -0.473 119.308 119.800 -0.032 0.000 2.204 141 Q HA 0.102 4.441 4.340 -0.002 0.000 0.198 141 Q C 0.264 176.213 176.000 -0.086 0.000 0.946 141 Q CA 0.978 56.764 55.803 -0.028 0.000 0.859 141 Q CB 0.186 28.952 28.738 0.045 0.000 0.946 141 Q HN 0.404 nan 8.270 nan 0.000 0.474 142 T N -2.370 112.085 114.554 -0.164 0.000 3.466 142 T HA 0.315 4.664 4.350 -0.002 0.000 0.297 142 T C -2.279 172.186 174.700 -0.392 0.000 1.640 142 T CA -1.582 60.395 62.100 -0.205 0.000 1.631 142 T CB 1.173 69.974 68.868 -0.112 0.000 0.928 142 T HN -0.051 nan 8.240 nan 0.000 0.688 143 P HA -0.170 nan 4.420 nan 0.000 0.214 143 P C 1.185 178.193 177.300 -0.486 0.000 1.163 143 P CA 1.377 64.060 63.100 -0.694 0.000 0.889 143 P CB 0.070 31.404 31.700 -0.609 0.000 0.790 144 N N -0.668 117.856 118.700 -0.293 0.000 2.120 144 N HA -0.155 4.584 4.740 -0.002 0.000 0.188 144 N C 2.160 177.563 175.510 -0.177 0.000 1.024 144 N CA 0.690 53.620 53.050 -0.201 0.000 0.852 144 N CB -0.339 38.062 38.487 -0.144 0.000 1.003 144 N HN 0.112 nan 8.380 nan 0.000 0.424 145 R N 1.192 121.595 120.500 -0.161 0.000 2.066 145 R HA -0.026 4.313 4.340 -0.002 0.000 0.232 145 R C 2.201 178.435 176.300 -0.110 0.000 1.131 145 R CA 1.318 57.369 56.100 -0.081 0.000 0.955 145 R CB -0.259 30.046 30.300 0.008 0.000 0.851 145 R HN 0.161 nan 8.270 nan 0.000 0.432 146 A N 2.504 125.093 122.820 -0.384 0.000 1.940 146 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 146 A C 2.084 179.542 177.584 -0.210 0.000 1.176 146 A CA 1.932 53.538 52.037 -0.717 0.000 0.631 146 A CB -0.612 17.600 19.000 -1.314 0.000 0.814 146 A HN 0.566 nan 8.150 nan 0.000 0.446 147 K N -0.481 119.829 120.400 -0.149 0.000 2.211 147 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 147 K C 1.938 178.548 176.600 0.016 0.000 1.050 147 K CA 1.177 57.473 56.287 0.015 0.000 0.945 147 K CB -0.275 32.262 32.500 0.061 0.000 0.732 147 K HN 0.439 nan 8.250 nan 0.000 0.451 148 R N 0.793 121.266 120.500 -0.045 0.000 2.092 148 R HA -0.032 4.307 4.340 -0.002 0.000 0.231 148 R C 2.397 178.761 176.300 0.107 0.000 1.119 148 R CA 1.264 57.312 56.100 -0.087 0.000 0.970 148 R CB -0.324 29.755 30.300 -0.369 0.000 0.864 148 R HN 0.032 nan 8.270 nan 0.000 0.440 149 V N 1.461 121.493 119.914 0.197 0.000 2.307 149 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 149 V C 2.292 178.517 176.094 0.219 0.000 1.045 149 V CA 1.638 64.079 62.300 0.235 0.000 1.024 149 V CB -0.374 31.711 31.823 0.436 0.000 0.651 149 V HN 0.266 nan 8.190 nan 0.000 0.449 150 I N 0.075 120.852 120.570 0.346 0.000 2.163 150 I HA -0.266 3.903 4.170 -0.002 0.000 0.243 150 I C 2.558 178.819 176.117 0.239 0.000 1.085 150 I CA 1.948 63.479 61.300 0.385 0.000 1.347 150 I CB -0.672 37.531 38.000 0.339 0.000 1.044 150 I HN 0.317 nan 8.210 nan 0.000 0.408 151 T N 0.132 114.767 114.554 0.136 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 151 T C 1.855 176.570 174.700 0.025 0.000 1.044 151 T CA 1.958 64.102 62.100 0.074 0.000 1.139 151 T CB -0.306 68.587 68.868 0.041 0.000 0.867 151 T HN 0.412 nan 8.240 nan 0.000 0.454 152 T N 1.349 115.903 114.554 0.001 0.000 2.746 152 T HA -0.013 4.336 4.350 -0.002 0.000 0.267 152 T C 1.601 176.170 174.700 -0.217 0.000 1.039 152 T CA 1.063 63.066 62.100 -0.161 0.000 1.142 152 T CB -0.535 68.192 68.868 -0.234 0.000 0.866 152 T HN 0.408 nan 8.240 nan 0.000 0.444 153 F N 0.857 120.754 119.950 -0.087 0.000 2.206 153 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 153 F C 2.857 178.542 175.800 -0.192 0.000 1.090 153 F CA 0.525 58.447 58.000 -0.130 0.000 1.323 153 F CB -0.044 38.988 39.000 0.052 0.000 1.028 153 F HN -0.047 nan 8.300 nan 0.000 0.492 154 R N 0.162 120.747 120.500 0.141 0.000 2.070 154 R HA -0.167 4.172 4.340 -0.002 0.000 0.233 154 R C 2.299 178.540 176.300 -0.098 0.000 1.137 154 R CA 2.179 58.328 56.100 0.081 0.000 0.945 154 R CB -0.561 29.807 30.300 0.113 0.000 0.845 154 R HN 0.341 nan 8.270 nan 0.000 0.430 155 T N -4.314 110.157 114.554 -0.138 0.000 3.044 155 T HA 0.149 4.498 4.350 -0.002 0.000 0.255 155 T C 1.324 175.849 174.700 -0.293 0.000 1.073 155 T CA 0.767 62.762 62.100 -0.174 0.000 1.125 155 T CB 0.522 69.332 68.868 -0.096 0.000 0.908 155 T HN 0.430 nan 8.240 nan 0.000 0.480 156 G N 1.644 110.219 108.800 -0.376 0.000 2.143 156 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 156 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 156 G C 0.252 174.929 174.900 -0.372 0.000 0.991 156 G CA 0.816 45.660 45.100 -0.427 0.000 0.689 156 G HN 1.270 nan 8.290 nan 0.000 0.522 157 T N -4.596 109.767 114.554 -0.318 0.000 2.888 157 T HA 0.593 4.942 4.350 -0.002 0.000 0.288 157 T C 0.336 174.877 174.700 -0.264 0.000 1.063 157 T CA -0.493 61.458 62.100 -0.248 0.000 1.010 157 T CB 1.449 70.269 68.868 -0.080 0.000 1.214 157 T HN 0.289 nan 8.240 nan 0.000 0.533 158 W N 0.181 121.483 121.300 0.004 0.000 3.330 158 W HA 0.255 4.915 4.660 -0.001 0.000 0.348 158 W C 0.863 177.445 176.519 0.106 0.000 1.205 158 W CA -0.539 56.840 57.345 0.056 0.000 1.841 158 W CB 0.141 29.614 29.460 0.021 0.000 1.084 158 W HN 0.730 nan 8.180 nan 0.000 0.665 159 D N 0.742 121.282 120.400 0.233 0.000 2.190 159 D HA -0.217 4.422 4.640 -0.002 0.000 0.200 159 D C 2.189 178.567 176.300 0.130 0.000 0.992 159 D CA 1.643 55.736 54.000 0.155 0.000 0.854 159 D CB -0.472 40.373 40.800 0.075 0.000 0.936 159 D HN 0.207 nan 8.370 nan 0.000 0.462 160 A N -0.569 122.330 122.820 0.132 0.000 2.119 160 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 160 A C 1.323 178.788 177.584 -0.200 0.000 1.153 160 A CA 0.733 52.745 52.037 -0.043 0.000 0.692 160 A CB -0.507 18.429 19.000 -0.107 0.000 0.799 160 A HN 0.269 nan 8.150 nan 0.000 0.458 161 Y N -1.623 118.746 120.300 0.115 0.000 2.458 161 Y HA 0.212 4.760 4.550 -0.002 0.000 0.256 161 Y C 1.970 177.900 175.900 0.049 0.000 1.159 161 Y CA 0.403 58.557 58.100 0.090 0.000 1.261 161 Y CB 0.449 38.990 38.460 0.136 0.000 1.119 161 Y HN 0.111 nan 8.280 nan 0.000 0.524 162 K N 0.459 120.947 120.400 0.148 0.000 2.243 162 K HA -0.024 4.295 4.320 -0.002 0.000 0.201 162 K C 1.539 178.166 176.600 0.045 0.000 1.051 162 K CA 0.737 57.080 56.287 0.093 0.000 0.970 162 K CB -0.035 32.515 32.500 0.084 0.000 0.755 162 K HN 0.183 nan 8.250 nan 0.000 0.465 163 N N 0.377 119.091 118.700 0.024 0.000 2.022 163 N HA -0.132 4.607 4.740 -0.002 0.000 0.194 163 N C 0.490 176.000 175.510 -0.000 0.000 1.057 163 N CA 0.792 53.841 53.050 -0.001 0.000 0.849 163 N CB -0.496 37.976 38.487 -0.026 0.000 1.044 163 N HN -0.008 nan 8.380 nan 0.000 0.424 164 L N 0.000 121.217 121.223 -0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 164 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502