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 2qou_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 M N 2.168 121.761 119.600 -0.011 0.000 3.709 2 M HA 0.267 4.747 4.480 0.000 0.000 0.197 2 M C 1.279 177.570 176.300 -0.014 0.000 1.511 2 M CA 0.142 55.434 55.300 -0.014 0.000 1.688 2 M CB -1.152 31.441 32.600 -0.012 0.000 1.109 2 M HN 0.576 nan 8.290 nan 0.000 0.561 3 Q N -0.441 119.349 119.800 -0.015 0.000 2.083 3 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 3 Q C 0.130 176.119 176.000 -0.019 0.000 0.969 3 Q CA 1.016 56.810 55.803 -0.015 0.000 0.838 3 Q CB 0.093 28.822 28.738 -0.016 0.000 0.900 3 Q HN 0.526 nan 8.270 nan 0.000 0.436 4 D N 0.411 120.796 120.400 -0.024 0.000 2.453 4 D HA 0.111 4.751 4.640 0.000 0.000 0.238 4 D C -1.784 174.498 176.300 -0.031 0.000 1.088 4 D CA -2.357 51.625 54.000 -0.030 0.000 0.854 4 D CB 1.489 42.266 40.800 -0.038 0.000 1.076 4 D HN -0.140 nan 8.370 nan 0.000 0.533 5 P HA -0.116 nan 4.420 nan 0.000 0.216 5 P C 1.758 179.035 177.300 -0.038 0.000 1.153 5 P CA 0.268 63.350 63.100 -0.030 0.000 0.844 5 P CB 0.593 32.278 31.700 -0.026 0.000 0.787 6 I N 1.281 121.826 120.570 -0.043 0.000 2.087 6 I HA -0.279 3.891 4.170 0.000 0.000 0.240 6 I C 2.678 178.761 176.117 -0.057 0.000 1.054 6 I CA 1.761 63.030 61.300 -0.052 0.000 1.311 6 I CB -2.017 35.948 38.000 -0.058 0.000 1.024 6 I HN -0.040 nan 8.210 nan 0.000 0.402 7 A N 0.534 123.320 122.820 -0.057 0.000 1.896 7 A HA -0.351 3.969 4.320 0.000 0.000 0.220 7 A C 2.213 179.767 177.584 -0.051 0.000 1.206 7 A CA 2.502 54.503 52.037 -0.059 0.000 0.647 7 A CB -1.138 17.830 19.000 -0.054 0.000 0.828 7 A HN 0.577 nan 8.150 nan 0.000 0.455 8 D N -0.800 119.575 120.400 -0.042 0.000 2.149 8 D HA -0.247 4.393 4.640 0.000 0.000 0.194 8 D C 1.904 178.181 176.300 -0.038 0.000 1.001 8 D CA 2.092 56.071 54.000 -0.036 0.000 0.849 8 D CB -0.187 40.595 40.800 -0.029 0.000 0.939 8 D HN 0.579 nan 8.370 nan 0.000 0.449 9 M N 0.077 119.649 119.600 -0.046 0.000 2.062 9 M HA -0.167 4.313 4.480 0.000 0.000 0.259 9 M C 2.451 178.717 176.300 -0.057 0.000 1.076 9 M CA 1.309 56.579 55.300 -0.050 0.000 1.122 9 M CB -0.219 32.345 32.600 -0.061 0.000 1.312 9 M HN -0.012 nan 8.290 nan 0.000 0.412 10 L N 0.115 121.297 121.223 -0.069 0.000 2.021 10 L HA -0.251 4.089 4.340 0.000 0.000 0.215 10 L C 2.716 179.541 176.870 -0.075 0.000 1.074 10 L CA 2.149 56.939 54.840 -0.083 0.000 0.760 10 L CB -2.197 39.808 42.059 -0.091 0.000 0.889 10 L HN 0.562 nan 8.230 nan 0.000 0.433 11 T N -1.845 112.672 114.554 -0.062 0.000 2.614 11 T HA -0.231 4.119 4.350 0.000 0.000 0.263 11 T C 1.975 176.650 174.700 -0.042 0.000 1.055 11 T CA 1.140 63.209 62.100 -0.051 0.000 1.162 11 T CB -0.533 68.309 68.868 -0.043 0.000 0.863 11 T HN 0.235 nan 8.240 nan 0.000 0.414 12 R N 0.690 121.170 120.500 -0.034 0.000 2.170 12 R HA -0.007 4.333 4.340 0.000 0.000 0.242 12 R C 2.471 178.758 176.300 -0.021 0.000 1.145 12 R CA 1.465 57.553 56.100 -0.021 0.000 0.984 12 R CB -0.759 29.532 30.300 -0.015 0.000 0.869 12 R HN 0.522 nan 8.270 nan 0.000 0.455 13 I N 0.727 121.274 120.570 -0.038 0.000 2.094 13 I HA -0.329 3.841 4.170 0.000 0.000 0.234 13 I C 2.773 178.855 176.117 -0.058 0.000 1.063 13 I CA 1.559 62.831 61.300 -0.047 0.000 1.328 13 I CB -0.403 37.552 38.000 -0.074 0.000 1.058 13 I HN 0.194 nan 8.210 nan 0.000 0.400 14 R N 1.360 121.816 120.500 -0.073 0.000 2.096 14 R HA -0.205 4.135 4.340 0.000 0.000 0.240 14 R C 1.924 178.198 176.300 -0.043 0.000 1.139 14 R CA 2.067 58.122 56.100 -0.074 0.000 0.952 14 R CB -0.907 29.348 30.300 -0.075 0.000 0.854 14 R HN 0.357 nan 8.270 nan 0.000 0.436 15 N N 0.751 119.434 118.700 -0.029 0.000 2.137 15 N HA -0.140 4.600 4.740 0.000 0.000 0.190 15 N C 1.932 177.447 175.510 0.008 0.000 1.017 15 N CA 1.779 54.823 53.050 -0.010 0.000 0.859 15 N CB -0.551 37.930 38.487 -0.009 0.000 1.002 15 N HN 0.565 nan 8.380 nan 0.000 0.428 16 G N 1.490 110.297 108.800 0.012 0.000 2.404 16 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 16 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 16 G C 1.354 176.302 174.900 0.080 0.000 1.174 16 G CA 0.289 45.418 45.100 0.048 0.000 0.780 16 G HN 0.265 nan 8.290 nan 0.000 0.537 17 Q N 0.487 120.294 119.800 0.011 0.000 2.389 17 Q HA -0.141 4.199 4.340 0.000 0.000 0.213 17 Q C 2.723 178.763 176.000 0.066 0.000 0.989 17 Q CA 1.253 57.027 55.803 -0.049 0.000 0.891 17 Q CB -0.353 28.280 28.738 -0.174 0.000 0.923 17 Q HN 0.529 nan 8.270 nan 0.000 0.455 18 A N 0.725 123.580 122.820 0.059 0.000 1.878 18 A HA 0.142 4.462 4.320 0.000 0.000 0.213 18 A C 2.077 179.713 177.584 0.086 0.000 1.192 18 A CA 1.137 53.212 52.037 0.062 0.000 0.619 18 A CB -0.289 18.730 19.000 0.031 0.000 0.837 18 A HN 0.311 nan 8.150 nan 0.000 0.446 19 A N -0.907 121.964 122.820 0.085 0.000 2.276 19 A HA 0.286 4.606 4.320 0.000 0.000 0.212 19 A C 0.645 178.285 177.584 0.092 0.000 1.230 19 A CA 0.575 52.655 52.037 0.072 0.000 0.844 19 A CB -0.791 18.240 19.000 0.051 0.000 0.860 19 A HN 0.585 nan 8.150 nan 0.000 0.486 20 N N -0.620 118.188 118.700 0.180 0.000 2.714 20 N HA -0.135 4.605 4.740 0.000 0.000 0.250 20 N C -0.556 174.992 175.510 0.064 0.000 1.117 20 N CA 1.024 54.174 53.050 0.167 0.000 0.719 20 N CB -1.051 37.431 38.487 -0.009 0.000 1.081 20 N HN 0.434 nan 8.380 nan 0.000 0.557 21 K N 0.261 120.760 120.400 0.164 0.000 2.489 21 K HA 0.160 4.480 4.320 0.000 0.000 0.278 21 K C 1.452 178.126 176.600 0.124 0.000 1.000 21 K CA 0.738 57.089 56.287 0.106 0.000 1.012 21 K CB 0.394 32.958 32.500 0.107 0.000 0.903 21 K HN 0.279 nan 8.250 nan 0.000 0.485 22 A N 3.116 125.961 122.820 0.042 0.000 1.873 22 A HA -0.100 4.221 4.320 0.000 0.000 0.218 22 A C 1.054 178.716 177.584 0.130 0.000 1.193 22 A CA 2.282 54.344 52.037 0.041 0.000 0.629 22 A CB -0.154 18.855 19.000 0.014 0.000 0.826 22 A HN 0.806 nan 8.150 nan 0.000 0.447 23 A N -3.171 119.713 122.820 0.107 0.000 3.005 23 A HA 0.737 5.057 4.320 0.000 0.000 0.282 23 A C -0.807 176.830 177.584 0.088 0.000 1.218 23 A CA 0.179 52.282 52.037 0.110 0.000 0.703 23 A CB 0.496 19.549 19.000 0.090 0.000 1.387 23 A HN 1.068 nan 8.150 nan 0.000 0.592 24 V N -1.161 118.797 119.914 0.073 0.000 3.216 24 V HA 0.696 4.816 4.120 0.000 0.000 0.302 24 V C -0.865 175.256 176.094 0.045 0.000 1.286 24 V CA -0.037 62.294 62.300 0.052 0.000 1.048 24 V CB 2.570 34.417 31.823 0.040 0.000 1.081 24 V HN 1.210 nan 8.190 nan 0.000 0.442 25 T N 4.382 118.955 114.554 0.031 0.000 2.907 25 T HA 0.928 5.278 4.350 0.000 0.000 0.290 25 T C -0.711 173.998 174.700 0.014 0.000 1.066 25 T CA -0.599 61.517 62.100 0.027 0.000 1.012 25 T CB 1.710 70.593 68.868 0.025 0.000 1.184 25 T HN 1.119 nan 8.240 nan 0.000 0.522 26 M N -0.981 118.625 119.600 0.011 0.000 2.868 26 M HA 0.313 4.793 4.480 0.000 0.000 0.252 26 M C -3.346 172.953 176.300 -0.000 0.000 0.874 26 M CA -1.572 53.728 55.300 0.000 0.000 0.827 26 M CB 1.284 33.878 32.600 -0.010 0.000 1.697 26 M HN 0.247 nan 8.290 nan 0.000 0.585 27 P HA 0.129 nan 4.420 nan 0.000 0.263 27 P C -0.529 176.765 177.300 -0.009 0.000 1.247 27 P CA 0.381 63.479 63.100 -0.003 0.000 0.876 27 P CB 0.318 32.015 31.700 -0.004 0.000 0.928 28 S N 2.579 118.275 115.700 -0.006 0.000 2.537 28 S HA 0.226 4.696 4.470 0.000 0.000 0.286 28 S C 0.811 175.402 174.600 -0.015 0.000 1.299 28 S CA -0.146 58.044 58.200 -0.016 0.000 1.067 28 S CB -0.183 63.016 63.200 -0.001 0.000 0.864 28 S HN 0.617 nan 8.310 nan 0.000 0.494 29 S N 2.077 117.761 115.700 -0.027 0.000 2.542 29 S HA 0.471 4.941 4.470 0.000 0.000 0.293 29 S C 0.688 175.273 174.600 -0.024 0.000 1.089 29 S CA -1.173 57.015 58.200 -0.020 0.000 0.961 29 S CB 1.641 64.828 63.200 -0.021 0.000 1.062 29 S HN 0.658 nan 8.310 nan 0.000 0.483 30 K N -0.279 120.113 120.400 -0.013 0.000 2.163 30 K HA -0.213 4.107 4.320 0.000 0.000 0.210 30 K C 1.579 178.167 176.600 -0.020 0.000 1.048 30 K CA 1.714 57.995 56.287 -0.010 0.000 0.928 30 K CB -0.345 32.154 32.500 -0.002 0.000 0.716 30 K HN 0.622 nan 8.250 nan 0.000 0.459 31 L N 1.401 122.610 121.223 -0.024 0.000 2.068 31 L HA -0.082 4.258 4.340 0.000 0.000 0.204 31 L C 1.832 178.670 176.870 -0.054 0.000 1.076 31 L CA 1.705 56.527 54.840 -0.030 0.000 0.753 31 L CB -0.456 41.589 42.059 -0.023 0.000 0.910 31 L HN 0.025 nan 8.230 nan 0.000 0.439 32 K N -0.745 119.616 120.400 -0.064 0.000 2.173 32 K HA -0.193 4.127 4.320 0.000 0.000 0.207 32 K C 1.858 178.364 176.600 -0.157 0.000 1.046 32 K CA 1.717 57.945 56.287 -0.097 0.000 0.929 32 K CB -0.467 31.979 32.500 -0.089 0.000 0.720 32 K HN 0.304 nan 8.250 nan 0.000 0.453 33 V N 1.337 121.164 119.914 -0.145 0.000 2.214 33 V HA -0.323 3.797 4.120 0.000 0.000 0.244 33 V C 2.392 178.370 176.094 -0.194 0.000 1.045 33 V CA 2.167 64.344 62.300 -0.205 0.000 0.993 33 V CB -1.075 30.700 31.823 -0.081 0.000 0.633 33 V HN 0.407 nan 8.190 nan 0.000 0.449 34 A N 0.052 122.822 122.820 -0.083 0.000 1.940 34 A HA -0.284 4.036 4.320 0.000 0.000 0.221 34 A C 2.147 179.698 177.584 -0.055 0.000 1.190 34 A CA 2.690 54.703 52.037 -0.040 0.000 0.647 34 A CB -0.844 18.148 19.000 -0.014 0.000 0.821 34 A HN 0.599 nan 8.150 nan 0.000 0.457 35 I N -0.440 120.082 120.570 -0.079 0.000 2.142 35 I HA -0.256 3.914 4.170 0.000 0.000 0.240 35 I C 2.939 178.998 176.117 -0.095 0.000 1.078 35 I CA 1.206 62.467 61.300 -0.066 0.000 1.343 35 I CB -0.467 37.490 38.000 -0.072 0.000 1.046 35 I HN 0.327 nan 8.210 nan 0.000 0.405 36 A N 0.537 123.223 122.820 -0.224 0.000 1.972 36 A HA -0.252 4.068 4.320 0.000 0.000 0.219 36 A C 2.201 179.640 177.584 -0.242 0.000 1.169 36 A CA 2.004 53.833 52.037 -0.346 0.000 0.635 36 A CB -1.011 17.537 19.000 -0.753 0.000 0.810 36 A HN 0.564 nan 8.150 nan 0.000 0.446 37 N N 0.138 118.735 118.700 -0.172 0.000 2.058 37 N HA -0.146 4.594 4.740 0.000 0.000 0.191 37 N C 1.744 177.341 175.510 0.144 0.000 1.037 37 N CA 1.894 55.040 53.050 0.159 0.000 0.848 37 N CB -0.117 38.456 38.487 0.143 0.000 1.021 37 N HN 0.240 nan 8.380 nan 0.000 0.422 38 V N 2.376 122.335 119.914 0.076 0.000 2.255 38 V HA -0.253 3.867 4.120 0.000 0.000 0.247 38 V C 2.534 178.701 176.094 0.123 0.000 1.051 38 V CA 1.455 63.805 62.300 0.083 0.000 1.018 38 V CB -0.682 31.184 31.823 0.073 0.000 0.641 38 V HN 0.332 nan 8.190 nan 0.000 0.445 39 L N 0.139 121.458 121.223 0.160 0.000 2.129 39 L HA -0.250 4.090 4.340 0.000 0.000 0.212 39 L C 2.592 179.592 176.870 0.217 0.000 1.087 39 L CA 2.192 57.194 54.840 0.272 0.000 0.757 39 L CB -0.786 41.385 42.059 0.187 0.000 0.896 39 L HN 0.406 nan 8.230 nan 0.000 0.434 40 K N 0.048 120.566 120.400 0.197 0.000 2.097 40 K HA -0.163 4.157 4.320 0.000 0.000 0.205 40 K C 1.891 178.547 176.600 0.094 0.000 1.050 40 K CA 1.102 57.506 56.287 0.194 0.000 0.938 40 K CB 0.163 32.861 32.500 0.330 0.000 0.718 40 K HN 0.234 nan 8.250 nan 0.000 0.442 41 E N 1.279 121.521 120.200 0.070 0.000 2.028 41 E HA -0.110 4.240 4.350 0.000 0.000 0.190 41 E C 1.125 177.682 176.600 -0.071 0.000 0.984 41 E CA 0.924 57.329 56.400 0.008 0.000 0.800 41 E CB -0.202 29.508 29.700 0.016 0.000 0.758 41 E HN 0.323 nan 8.360 nan 0.000 0.448 42 E N 0.751 120.868 120.200 -0.138 0.000 2.379 42 E HA 0.109 4.459 4.350 0.000 0.000 0.209 42 E C 0.629 176.938 176.600 -0.485 0.000 1.284 42 E CA 0.362 56.555 56.400 -0.344 0.000 1.333 42 E CB -0.901 28.500 29.700 -0.497 0.000 1.307 42 E HN 0.383 nan 8.360 nan 0.000 0.441 43 G N 0.861 109.523 108.800 -0.229 0.000 2.361 43 G HA2 -0.321 3.639 3.960 0.000 0.000 0.294 43 G HA3 -0.321 3.639 3.960 0.000 0.000 0.294 43 G C 0.571 175.412 174.900 -0.098 0.000 1.004 43 G CA 0.444 45.450 45.100 -0.157 0.000 0.870 43 G HN 0.311 nan 8.290 nan 0.000 0.510 44 F N -0.201 119.742 119.950 -0.011 0.000 2.270 44 F HA 0.326 4.853 4.527 -0.000 0.000 0.295 44 F C 1.582 177.378 175.800 -0.007 0.000 1.087 44 F CA 0.601 58.589 58.000 -0.021 0.000 1.365 44 F CB 0.047 39.038 39.000 -0.016 0.000 1.056 44 F HN 0.392 nan 8.300 nan 0.000 0.506 45 I N -4.331 116.371 120.570 0.220 0.000 2.656 45 I HA 0.387 4.557 4.170 0.000 0.000 0.292 45 I C 0.778 176.981 176.117 0.143 0.000 1.144 45 I CA -0.901 60.496 61.300 0.162 0.000 1.038 45 I CB 1.486 39.583 38.000 0.163 0.000 1.244 45 I HN -0.329 nan 8.210 nan 0.000 0.420 46 E N 2.229 122.504 120.200 0.126 0.000 2.045 46 E HA -0.196 4.154 4.350 0.000 0.000 0.212 46 E C 0.268 176.915 176.600 0.078 0.000 1.039 46 E CA 1.952 58.408 56.400 0.094 0.000 0.860 46 E CB -0.077 29.678 29.700 0.091 0.000 0.776 46 E HN 0.884 nan 8.360 nan 0.000 0.467 47 D N -2.732 117.726 120.400 0.096 0.000 3.650 47 D HA 0.314 4.955 4.640 0.000 0.000 0.341 47 D C -1.108 175.301 176.300 0.183 0.000 1.479 47 D CA -0.172 53.847 54.000 0.031 0.000 0.963 47 D CB 0.647 41.367 40.800 -0.133 0.000 1.449 47 D HN 0.004 nan 8.370 nan 0.000 0.601 48 F N -0.499 119.469 119.950 0.031 0.000 3.250 48 F HA 0.727 5.254 4.527 -0.000 0.000 0.326 48 F C -1.759 174.055 175.800 0.022 0.000 1.154 48 F CA -0.913 57.104 58.000 0.028 0.000 0.870 48 F CB 0.993 40.009 39.000 0.027 0.000 1.476 48 F HN 0.250 nan 8.300 nan 0.000 0.491 49 K N 0.139 120.739 120.400 0.333 0.000 2.580 49 K HA 0.470 4.790 4.320 0.000 0.000 0.258 49 K C -2.174 174.550 176.600 0.206 0.000 0.936 49 K CA -0.441 55.954 56.287 0.179 0.000 0.852 49 K CB 1.948 34.487 32.500 0.066 0.000 1.329 49 K HN 0.982 nan 8.250 nan 0.000 0.430 50 V N 4.560 124.582 119.914 0.180 0.000 2.346 50 V HA 0.203 4.324 4.120 0.000 0.000 0.320 50 V C 0.011 176.149 176.094 0.074 0.000 1.663 50 V CA -0.112 62.262 62.300 0.123 0.000 1.667 50 V CB -0.675 31.217 31.823 0.115 0.000 1.465 50 V HN 0.791 nan 8.190 nan 0.000 0.524 51 E N 2.496 122.736 120.200 0.066 0.000 2.436 51 E HA 0.387 4.737 4.350 0.000 0.000 0.262 51 E C 0.503 177.124 176.600 0.035 0.000 1.063 51 E CA 0.830 57.256 56.400 0.044 0.000 0.944 51 E CB 0.780 30.504 29.700 0.040 0.000 0.950 51 E HN 0.956 nan 8.360 nan 0.000 0.444 52 G N 3.572 112.388 108.800 0.027 0.000 3.405 52 G HA2 -0.175 3.785 3.960 0.000 0.000 0.676 52 G HA3 -0.175 3.785 3.960 0.000 0.000 0.676 52 G C 0.188 175.101 174.900 0.021 0.000 1.039 52 G CA -0.062 45.051 45.100 0.022 0.000 0.855 52 G HN 0.673 nan 8.290 nan 0.000 0.443 53 D N 0.736 121.147 120.400 0.018 0.000 2.110 53 D HA -0.082 4.558 4.640 0.000 0.000 0.202 53 D C 2.488 178.796 176.300 0.014 0.000 0.975 53 D CA 1.883 55.893 54.000 0.016 0.000 0.839 53 D CB 0.083 40.891 40.800 0.014 0.000 0.996 53 D HN 0.578 nan 8.370 nan 0.000 0.464 54 T N -0.064 114.497 114.554 0.012 0.000 2.614 54 T HA -0.105 4.245 4.350 0.000 0.000 0.263 54 T C 0.686 175.392 174.700 0.010 0.000 1.055 54 T CA 1.017 63.123 62.100 0.010 0.000 1.162 54 T CB 0.103 68.976 68.868 0.009 0.000 0.863 54 T HN -0.173 nan 8.240 nan 0.000 0.414 55 K N 2.739 123.145 120.400 0.011 0.000 2.307 55 K HA 0.416 4.736 4.320 0.000 0.000 0.263 55 K C -2.688 173.921 176.600 0.014 0.000 0.973 55 K CA -2.493 53.801 56.287 0.011 0.000 0.846 55 K CB 1.837 34.342 32.500 0.009 0.000 1.100 55 K HN 0.377 nan 8.250 nan 0.000 0.438 56 P HA 0.123 nan 4.420 nan 0.000 0.268 56 P C -0.956 176.355 177.300 0.019 0.000 1.205 56 P CA -0.039 63.072 63.100 0.019 0.000 0.771 56 P CB 0.841 32.551 31.700 0.016 0.000 0.858 57 E N 1.678 121.894 120.200 0.027 0.000 2.302 57 E HA 0.326 4.676 4.350 0.000 0.000 0.263 57 E C -0.932 175.695 176.600 0.045 0.000 0.897 57 E CA -0.664 55.753 56.400 0.029 0.000 0.809 57 E CB 1.708 31.425 29.700 0.028 0.000 1.270 57 E HN 0.376 nan 8.360 nan 0.000 0.410 58 L N 3.222 124.468 121.223 0.038 0.000 2.315 58 L HA 0.209 4.549 4.340 0.000 0.000 0.283 58 L C 0.051 176.969 176.870 0.080 0.000 1.089 58 L CA 0.094 54.969 54.840 0.059 0.000 0.833 58 L CB 0.412 42.473 42.059 0.004 0.000 1.170 58 L HN 0.597 nan 8.230 nan 0.000 0.442 59 E N 5.062 125.338 120.200 0.127 0.000 2.392 59 E HA 0.056 4.406 4.350 0.000 0.000 0.307 59 E C -0.557 176.139 176.600 0.161 0.000 1.505 59 E CA -0.490 55.981 56.400 0.118 0.000 1.716 59 E CB 0.270 30.029 29.700 0.099 0.000 1.450 59 E HN 0.390 nan 8.360 nan 0.000 0.484 60 L N 2.636 123.945 121.223 0.143 0.000 2.678 60 L HA -0.017 4.323 4.340 0.000 0.000 0.276 60 L C 0.260 177.212 176.870 0.136 0.000 1.142 60 L CA 0.531 55.465 54.840 0.157 0.000 0.961 60 L CB -0.007 42.096 42.059 0.075 0.000 1.291 60 L HN 0.119 nan 8.230 nan 0.000 0.476 61 T N 3.328 117.975 114.554 0.156 0.000 2.743 61 T HA 0.310 4.660 4.350 0.000 0.000 0.290 61 T C 0.310 175.098 174.700 0.147 0.000 0.908 61 T CA -0.930 61.250 62.100 0.134 0.000 1.092 61 T CB -0.061 68.875 68.868 0.113 0.000 0.882 61 T HN 0.280 nan 8.240 nan 0.000 0.531 62 L N 3.006 124.327 121.223 0.162 0.000 2.514 62 L HA 0.209 4.549 4.340 0.000 0.000 0.280 62 L C 0.698 177.709 176.870 0.235 0.000 1.223 62 L CA 0.810 55.751 54.840 0.169 0.000 0.864 62 L CB 0.242 42.452 42.059 0.252 0.000 1.118 62 L HN 0.668 nan 8.230 nan 0.000 0.494 63 K N 2.512 122.978 120.400 0.109 0.000 2.221 63 K HA 0.469 4.789 4.320 0.000 0.000 0.258 63 K C -1.468 175.164 176.600 0.053 0.000 0.944 63 K CA -0.594 55.795 56.287 0.169 0.000 0.823 63 K CB 0.941 33.516 32.500 0.125 0.000 1.113 63 K HN 0.331 nan 8.250 nan 0.000 0.431 64 Y N 1.964 122.335 120.300 0.118 0.000 2.633 64 Y HA 0.428 4.978 4.550 0.000 0.000 0.339 64 Y C -0.096 175.948 175.900 0.240 0.000 1.045 64 Y CA -0.836 57.351 58.100 0.145 0.000 1.098 64 Y CB 1.000 39.521 38.460 0.101 0.000 1.296 64 Y HN 0.587 nan 8.280 nan 0.000 0.494 65 F N -0.386 119.679 119.950 0.192 0.000 3.162 65 F HA 0.410 4.937 4.527 0.000 0.000 0.171 65 F C 0.888 176.749 175.800 0.103 0.000 1.616 65 F CA -0.459 57.610 58.000 0.115 0.000 0.939 65 F CB -0.106 38.939 39.000 0.076 0.000 1.924 65 F HN 0.548 nan 8.300 nan 0.000 0.267 66 Q N -0.023 119.478 119.800 -0.498 0.000 2.441 66 Q HA 0.194 4.534 4.340 0.000 0.000 0.598 66 Q C 0.744 176.684 176.000 -0.101 0.000 1.053 66 Q CA 0.612 56.155 55.803 -0.434 0.000 0.613 66 Q CB -0.999 27.409 28.738 -0.551 0.000 4.283 66 Q HN 0.742 nan 8.270 nan 0.000 0.280 67 G N 0.659 109.419 108.800 -0.067 0.000 3.397 67 G HA2 0.190 4.150 3.960 0.000 0.000 0.248 67 G HA3 0.190 4.150 3.960 0.000 0.000 0.248 67 G C -0.320 174.614 174.900 0.058 0.000 1.284 67 G CA 0.277 45.377 45.100 0.001 0.000 1.570 67 G HN 0.153 nan 8.290 nan 0.000 0.587 68 K N -1.032 119.435 120.400 0.112 0.000 2.703 68 K HA 0.557 4.877 4.320 0.000 0.000 0.285 68 K C -0.534 176.196 176.600 0.217 0.000 1.014 68 K CA -0.208 56.170 56.287 0.152 0.000 0.858 68 K CB 0.230 32.803 32.500 0.121 0.000 1.467 68 K HN 0.209 nan 8.250 nan 0.000 0.383 69 A N 1.758 124.663 122.820 0.143 0.000 2.346 69 A HA 0.410 4.730 4.320 0.000 0.000 0.252 69 A C 0.865 178.440 177.584 -0.016 0.000 1.089 69 A CA 0.031 52.021 52.037 -0.078 0.000 0.797 69 A CB 0.282 19.003 19.000 -0.466 0.000 1.047 69 A HN 0.510 nan 8.150 nan 0.000 0.494 70 V N 1.038 120.915 119.914 -0.061 0.000 2.227 70 V HA -0.130 3.990 4.120 0.000 0.000 0.238 70 V C 1.335 177.436 176.094 0.012 0.000 1.039 70 V CA 1.623 63.937 62.300 0.024 0.000 0.990 70 V CB -1.040 30.814 31.823 0.051 0.000 0.635 70 V HN 0.608 nan 8.190 nan 0.000 0.453 71 V N 1.976 121.868 119.914 -0.037 0.000 3.178 71 V HA 0.063 4.183 4.120 0.000 0.000 0.306 71 V C 0.971 177.001 176.094 -0.106 0.000 1.107 71 V CA 1.084 63.315 62.300 -0.116 0.000 1.195 71 V CB 0.384 32.061 31.823 -0.242 0.000 0.993 71 V HN 0.901 nan 8.190 nan 0.000 0.493 72 E N 0.161 120.295 120.200 -0.110 0.000 2.436 72 E HA 0.032 4.382 4.350 0.000 0.000 0.167 72 E C 0.137 176.696 176.600 -0.069 0.000 0.898 72 E CA 0.382 56.742 56.400 -0.068 0.000 1.354 72 E CB 0.058 29.745 29.700 -0.022 0.000 1.442 72 E HN 0.524 nan 8.360 nan 0.000 0.671 73 S N 0.875 116.513 115.700 -0.104 0.000 2.386 73 S HA 0.487 4.957 4.470 0.000 0.000 0.152 73 S C -1.061 173.464 174.600 -0.125 0.000 1.511 73 S CA -0.590 57.562 58.200 -0.080 0.000 1.246 73 S CB -0.318 62.864 63.200 -0.030 0.000 1.338 73 S HN 0.364 nan 8.310 nan 0.000 0.409 74 I N 3.362 123.845 120.570 -0.145 0.000 2.502 74 I HA 0.555 4.725 4.170 0.000 0.000 0.276 74 I C -1.242 174.803 176.117 -0.119 0.000 1.057 74 I CA -0.262 60.938 61.300 -0.167 0.000 1.163 74 I CB 0.776 38.639 38.000 -0.229 0.000 1.288 74 I HN 0.372 nan 8.210 nan 0.000 0.479 75 Q N 4.320 124.057 119.800 -0.104 0.000 2.348 75 Q HA 0.540 4.880 4.340 0.000 0.000 0.271 75 Q C -0.563 175.338 176.000 -0.164 0.000 1.067 75 Q CA -0.666 55.068 55.803 -0.115 0.000 0.839 75 Q CB 1.790 30.471 28.738 -0.096 0.000 1.354 75 Q HN 0.553 nan 8.270 nan 0.000 0.447 76 R N 0.183 120.588 120.500 -0.157 0.000 2.707 76 R HA 0.412 4.752 4.340 0.000 0.000 0.270 76 R C -0.368 175.771 176.300 -0.268 0.000 1.083 76 R CA 0.304 56.294 56.100 -0.183 0.000 1.182 76 R CB 0.201 30.421 30.300 -0.134 0.000 1.084 76 R HN 0.567 nan 8.270 nan 0.000 0.528 77 V N -0.435 119.306 119.914 -0.289 0.000 4.491 77 V HA 0.123 4.243 4.120 0.000 0.000 0.164 77 V C 0.480 176.436 176.094 -0.230 0.000 1.146 77 V CA 0.571 62.657 62.300 -0.356 0.000 1.322 77 V CB 0.090 31.576 31.823 -0.561 0.000 1.741 77 V HN 0.768 nan 8.190 nan 0.000 0.542 78 S N 2.712 118.286 115.700 -0.210 0.000 3.593 78 S HA 0.062 4.532 4.470 0.000 0.000 0.224 78 S C 0.783 175.289 174.600 -0.157 0.000 1.333 78 S CA -0.410 57.673 58.200 -0.195 0.000 1.164 78 S CB -1.216 61.841 63.200 -0.239 0.000 1.281 78 S HN 0.460 nan 8.310 nan 0.000 0.457 79 R N 1.475 121.895 120.500 -0.132 0.000 2.802 79 R HA 0.142 4.482 4.340 0.000 0.000 0.264 79 R C -2.318 173.933 176.300 -0.081 0.000 0.996 79 R CA -0.931 55.109 56.100 -0.099 0.000 1.123 79 R CB -1.041 29.207 30.300 -0.086 0.000 0.996 79 R HN 0.226 nan 8.270 nan 0.000 0.444 80 P HA -0.020 nan 4.420 nan 0.000 0.271 80 P C 0.409 177.690 177.300 -0.032 0.000 1.233 80 P CA 0.594 63.670 63.100 -0.040 0.000 0.789 80 P CB 0.451 32.133 31.700 -0.030 0.000 0.951 81 G N 0.580 109.371 108.800 -0.016 0.000 2.200 81 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 81 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 81 G C 0.228 175.119 174.900 -0.014 0.000 0.993 81 G CA 0.444 45.538 45.100 -0.009 0.000 0.701 81 G HN 0.649 nan 8.290 nan 0.000 0.524 82 L N -0.361 120.844 121.223 -0.029 0.000 2.977 82 L HA 0.246 4.586 4.340 0.000 0.000 0.338 82 L C 0.436 177.258 176.870 -0.080 0.000 1.291 82 L CA -0.541 54.275 54.840 -0.040 0.000 0.747 82 L CB -0.185 41.847 42.059 -0.046 0.000 1.160 82 L HN 0.102 nan 8.230 nan 0.000 0.567 83 R N 1.012 121.462 120.500 -0.083 0.000 2.758 83 R HA 0.314 4.654 4.340 0.000 0.000 0.263 83 R C -0.400 175.694 176.300 -0.344 0.000 1.010 83 R CA 0.412 56.374 56.100 -0.230 0.000 1.114 83 R CB 0.639 30.861 30.300 -0.130 0.000 0.985 83 R HN 0.356 nan 8.270 nan 0.000 0.439 84 I N 2.888 123.094 120.570 -0.607 0.000 2.512 84 I HA 0.264 4.434 4.170 0.000 0.000 0.287 84 I C -1.147 174.597 176.117 -0.621 0.000 1.069 84 I CA -0.756 60.283 61.300 -0.435 0.000 1.056 84 I CB 1.499 39.374 38.000 -0.208 0.000 1.229 84 I HN 0.383 nan 8.210 nan 0.000 0.429 85 Y N 5.294 125.601 120.300 0.012 0.000 2.338 85 Y HA 0.559 5.109 4.550 0.000 0.000 0.333 85 Y C -0.124 175.787 175.900 0.018 0.000 0.968 85 Y CA -1.034 57.075 58.100 0.015 0.000 1.123 85 Y CB 1.432 39.897 38.460 0.009 0.000 1.165 85 Y HN 0.305 nan 8.280 nan 0.000 0.452 86 K N 2.499 122.983 120.400 0.139 0.000 2.238 86 K HA 0.592 4.912 4.320 0.000 0.000 0.239 86 K C -0.148 176.500 176.600 0.080 0.000 0.987 86 K CA -1.057 55.286 56.287 0.093 0.000 0.857 86 K CB 1.722 34.261 32.500 0.065 0.000 1.154 86 K HN 0.709 nan 8.250 nan 0.000 0.439 87 R N 0.719 121.253 120.500 0.056 0.000 2.546 87 R HA 0.171 4.511 4.340 0.000 0.000 0.266 87 R C 1.475 177.794 176.300 0.033 0.000 1.086 87 R CA -0.438 55.687 56.100 0.041 0.000 1.160 87 R CB 0.456 30.774 30.300 0.031 0.000 1.138 87 R HN 0.609 nan 8.270 nan 0.000 0.567 88 K N 0.281 120.696 120.400 0.025 0.000 2.209 88 K HA -0.169 4.151 4.320 0.000 0.000 0.204 88 K C 0.419 177.027 176.600 0.014 0.000 1.048 88 K CA 2.182 58.481 56.287 0.019 0.000 0.940 88 K CB -0.065 32.444 32.500 0.015 0.000 0.729 88 K HN 0.658 nan 8.250 nan 0.000 0.451 89 D N -0.363 120.045 120.400 0.013 0.000 2.339 89 D HA -0.033 4.607 4.640 0.000 0.000 0.217 89 D C 1.530 177.836 176.300 0.009 0.000 1.050 89 D CA 0.100 54.106 54.000 0.009 0.000 0.856 89 D CB 0.553 41.358 40.800 0.008 0.000 0.922 89 D HN 0.301 nan 8.370 nan 0.000 0.518 90 E N 0.566 120.775 120.200 0.015 0.000 2.094 90 E HA 0.210 4.560 4.350 0.000 0.000 0.193 90 E C 0.351 176.957 176.600 0.011 0.000 0.950 90 E CA -0.019 56.392 56.400 0.017 0.000 0.842 90 E CB -0.083 29.635 29.700 0.030 0.000 0.816 90 E HN 0.210 nan 8.360 nan 0.000 0.465 91 L N 4.157 125.391 121.223 0.018 0.000 3.163 91 L HA -0.139 4.201 4.340 0.000 0.000 0.327 91 L C -1.786 175.074 176.870 -0.017 0.000 1.030 91 L CA -0.624 54.223 54.840 0.012 0.000 0.897 91 L CB -1.010 41.058 42.059 0.015 0.000 1.389 91 L HN 0.238 nan 8.230 nan 0.000 0.530 92 P HA 0.145 nan 4.420 nan 0.000 0.275 92 P C -0.796 176.426 177.300 -0.130 0.000 1.266 92 P CA -0.411 62.627 63.100 -0.103 0.000 0.793 92 P CB 0.867 32.465 31.700 -0.171 0.000 1.074 93 K N 0.364 120.677 120.400 -0.145 0.000 2.464 93 K HA 0.336 4.656 4.320 0.000 0.000 0.252 93 K C -0.679 175.821 176.600 -0.167 0.000 1.000 93 K CA -0.839 55.374 56.287 -0.124 0.000 0.951 93 K CB 1.265 33.720 32.500 -0.075 0.000 1.183 93 K HN 0.161 nan 8.250 nan 0.000 0.445 94 V N 4.661 124.459 119.914 -0.193 0.000 2.694 94 V HA -0.121 3.999 4.120 0.000 0.000 0.306 94 V C 1.175 177.221 176.094 -0.081 0.000 1.054 94 V CA 0.564 62.752 62.300 -0.185 0.000 1.161 94 V CB 0.245 32.011 31.823 -0.095 0.000 0.916 94 V HN 1.002 nan 8.190 nan 0.000 0.490 95 M N 4.746 124.306 119.600 -0.067 0.000 2.206 95 M HA -0.308 4.172 4.480 0.000 0.000 0.197 95 M C 0.844 177.126 176.300 -0.030 0.000 0.375 95 M CA 0.807 56.090 55.300 -0.028 0.000 0.410 95 M CB -1.114 31.489 32.600 0.005 0.000 1.204 95 M HN 1.748 nan 8.290 nan 0.000 0.932 96 A N -1.223 121.570 122.820 -0.046 0.000 2.790 96 A HA -0.076 4.244 4.320 0.000 0.000 0.277 96 A C 2.014 179.578 177.584 -0.034 0.000 1.435 96 A CA 2.316 54.330 52.037 -0.038 0.000 0.877 96 A CB -2.247 16.738 19.000 -0.025 0.000 1.007 96 A HN 2.370 nan 8.150 nan 0.000 0.613 97 G N -2.824 105.954 108.800 -0.037 0.000 2.491 97 G HA2 -0.238 3.722 3.960 0.000 0.000 0.203 97 G HA3 -0.238 3.722 3.960 0.000 0.000 0.203 97 G C 0.971 175.857 174.900 -0.024 0.000 1.052 97 G CA 0.421 45.502 45.100 -0.031 0.000 0.675 97 G HN 1.026 nan 8.290 nan 0.000 0.504 98 L N 1.679 122.892 121.223 -0.016 0.000 2.042 98 L HA 0.184 4.524 4.340 0.000 0.000 0.210 98 L C 2.155 179.033 176.870 0.013 0.000 1.076 98 L CA 1.372 56.206 54.840 -0.010 0.000 0.749 98 L CB -0.960 41.098 42.059 -0.002 0.000 0.893 98 L HN 0.481 nan 8.230 nan 0.000 0.432 99 G N -0.045 108.776 108.800 0.035 0.000 2.562 99 G HA2 0.486 4.446 3.960 0.000 0.000 0.275 99 G HA3 0.486 4.446 3.960 0.000 0.000 0.275 99 G C -0.730 174.222 174.900 0.087 0.000 1.196 99 G CA -0.394 44.767 45.100 0.102 0.000 0.908 99 G HN 0.151 nan 8.290 nan 0.000 0.524 100 I N -1.837 118.844 120.570 0.185 0.000 2.603 100 I HA 0.827 4.997 4.170 0.000 0.000 0.300 100 I C -0.063 176.141 176.117 0.145 0.000 1.017 100 I CA -1.367 60.018 61.300 0.140 0.000 1.098 100 I CB 2.450 40.553 38.000 0.172 0.000 1.279 100 I HN 0.591 nan 8.210 nan 0.000 0.437 101 A N 5.603 128.480 122.820 0.095 0.000 2.285 101 A HA 0.702 5.022 4.320 0.000 0.000 0.310 101 A C -0.613 177.046 177.584 0.125 0.000 1.266 101 A CA -0.673 51.444 52.037 0.134 0.000 0.832 101 A CB 0.682 19.708 19.000 0.044 0.000 1.163 101 A HN 0.670 nan 8.150 nan 0.000 0.499 102 V N 3.282 123.278 119.914 0.136 0.000 2.439 102 V HA 0.317 4.437 4.120 0.000 0.000 0.271 102 V C 0.022 176.157 176.094 0.069 0.000 1.040 102 V CA -0.118 62.234 62.300 0.087 0.000 1.002 102 V CB 0.605 32.465 31.823 0.062 0.000 1.000 102 V HN 0.559 nan 8.190 nan 0.000 0.477 103 V N 4.035 123.983 119.914 0.056 0.000 2.638 103 V HA 0.393 4.513 4.120 0.000 0.000 0.306 103 V C 0.130 176.248 176.094 0.040 0.000 1.052 103 V CA -0.376 61.952 62.300 0.048 0.000 0.885 103 V CB 2.303 34.159 31.823 0.055 0.000 0.999 103 V HN 0.861 nan 8.190 nan 0.000 0.424 104 S N 3.667 119.389 115.700 0.038 0.000 2.489 104 S HA 0.575 5.045 4.470 0.000 0.000 0.277 104 S C 0.121 174.753 174.600 0.054 0.000 1.230 104 S CA 0.061 58.286 58.200 0.040 0.000 1.053 104 S CB 0.606 63.829 63.200 0.039 0.000 0.955 104 S HN 1.076 nan 8.310 nan 0.000 0.488 105 T N 1.376 115.956 114.554 0.043 0.000 2.927 105 T HA 0.444 4.795 4.350 0.000 0.000 0.286 105 T C 0.826 175.547 174.700 0.034 0.000 1.040 105 T CA -0.600 61.525 62.100 0.042 0.000 1.010 105 T CB 1.249 70.138 68.868 0.034 0.000 1.177 105 T HN 0.399 nan 8.240 nan 0.000 0.546 106 S N -0.247 115.470 115.700 0.028 0.000 2.720 106 S HA 0.137 4.607 4.470 0.000 0.000 0.222 106 S C 0.653 175.263 174.600 0.017 0.000 0.958 106 S CA 0.032 58.244 58.200 0.020 0.000 0.943 106 S CB -0.686 62.522 63.200 0.013 0.000 0.779 106 S HN 0.540 nan 8.310 nan 0.000 0.526 107 K N 0.753 121.165 120.400 0.019 0.000 2.533 107 K HA 0.353 4.673 4.320 0.000 0.000 0.202 107 K C 0.331 176.943 176.600 0.019 0.000 1.096 107 K CA 0.379 56.676 56.287 0.017 0.000 1.056 107 K CB 0.782 33.291 32.500 0.015 0.000 0.890 107 K HN 0.315 nan 8.250 nan 0.000 0.552 108 G N 0.167 108.979 108.800 0.021 0.000 2.525 108 G HA2 -0.160 3.800 3.960 0.000 0.000 0.685 108 G HA3 -0.160 3.800 3.960 0.000 0.000 0.685 108 G C -0.862 174.052 174.900 0.024 0.000 1.285 108 G CA -1.000 44.112 45.100 0.022 0.000 0.849 108 G HN -0.147 nan 8.290 nan 0.000 0.653 109 V N 2.914 122.841 119.914 0.022 0.000 2.324 109 V HA 0.277 4.397 4.120 0.000 0.000 0.244 109 V C 1.285 177.395 176.094 0.026 0.000 1.144 109 V CA 0.782 63.095 62.300 0.022 0.000 1.158 109 V CB -0.855 30.976 31.823 0.013 0.000 1.254 109 V HN 0.600 nan 8.190 nan 0.000 0.492 110 M N 2.761 122.378 119.600 0.029 0.000 2.278 110 M HA 0.512 4.992 4.480 0.000 0.000 0.227 110 M C 0.705 177.026 176.300 0.034 0.000 1.138 110 M CA -0.453 54.864 55.300 0.029 0.000 1.014 110 M CB 0.825 33.440 32.600 0.024 0.000 1.289 110 M HN 0.510 nan 8.290 nan 0.000 0.567 111 T N -2.695 111.877 114.554 0.030 0.000 2.950 111 T HA 0.237 4.587 4.350 0.000 0.000 0.288 111 T C 0.634 175.351 174.700 0.027 0.000 1.035 111 T CA -0.660 61.460 62.100 0.035 0.000 1.028 111 T CB 1.009 69.892 68.868 0.026 0.000 1.109 111 T HN 0.769 nan 8.240 nan 0.000 0.514 112 D N 1.479 121.896 120.400 0.028 0.000 2.137 112 D HA -0.290 4.350 4.640 0.000 0.000 0.189 112 D C 1.795 178.098 176.300 0.006 0.000 0.998 112 D CA 1.154 55.163 54.000 0.016 0.000 0.839 112 D CB -0.422 40.379 40.800 0.001 0.000 0.962 112 D HN 0.611 nan 8.370 nan 0.000 0.446 113 R N 1.509 122.009 120.500 -0.001 0.000 2.117 113 R HA -0.149 4.191 4.340 0.000 0.000 0.243 113 R C 2.375 178.674 176.300 -0.002 0.000 1.143 113 R CA 1.691 57.788 56.100 -0.006 0.000 0.968 113 R CB -0.450 29.842 30.300 -0.013 0.000 0.863 113 R HN 0.314 nan 8.270 nan 0.000 0.444 114 A N 0.607 123.428 122.820 0.002 0.000 1.832 114 A HA -0.064 4.256 4.320 0.000 0.000 0.214 114 A C 2.395 179.984 177.584 0.009 0.000 1.200 114 A CA 1.744 53.784 52.037 0.005 0.000 0.610 114 A CB -0.958 18.047 19.000 0.008 0.000 0.842 114 A HN 0.492 nan 8.150 nan 0.000 0.444 115 A N -0.577 122.251 122.820 0.014 0.000 1.908 115 A HA -0.195 4.125 4.320 0.000 0.000 0.218 115 A C 2.260 179.853 177.584 0.013 0.000 1.181 115 A CA 1.873 53.920 52.037 0.017 0.000 0.627 115 A CB -0.586 18.428 19.000 0.024 0.000 0.818 115 A HN 0.550 nan 8.150 nan 0.000 0.445 116 R N -0.496 120.010 120.500 0.011 0.000 2.122 116 R HA -0.242 4.098 4.340 0.000 0.000 0.236 116 R C 2.448 178.751 176.300 0.005 0.000 1.129 116 R CA 2.274 58.379 56.100 0.007 0.000 0.925 116 R CB -0.414 29.887 30.300 0.002 0.000 0.850 116 R HN 0.712 nan 8.270 nan 0.000 0.431 117 Q N -0.769 119.032 119.800 0.003 0.000 2.234 117 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 117 Q C 1.933 177.935 176.000 0.003 0.000 0.980 117 Q CA 1.386 57.190 55.803 0.001 0.000 0.869 117 Q CB -0.070 28.668 28.738 -0.001 0.000 0.912 117 Q HN 0.450 nan 8.270 nan 0.000 0.436 118 A N 0.295 123.118 122.820 0.006 0.000 2.172 118 A HA 0.090 4.410 4.320 0.000 0.000 0.216 118 A C 1.601 179.190 177.584 0.007 0.000 1.154 118 A CA 1.021 53.062 52.037 0.007 0.000 0.701 118 A CB -0.590 18.416 19.000 0.010 0.000 0.789 118 A HN 0.499 nan 8.150 nan 0.000 0.465 119 G N -1.237 107.567 108.800 0.008 0.000 2.149 119 G HA2 -0.161 3.799 3.960 0.000 0.000 0.235 119 G HA3 -0.161 3.799 3.960 0.000 0.000 0.235 119 G C -0.004 174.902 174.900 0.010 0.000 1.018 119 G CA 0.466 45.571 45.100 0.008 0.000 0.728 119 G HN 1.625 nan 8.290 nan 0.000 0.508 120 L N -2.725 118.506 121.223 0.014 0.000 2.376 120 L HA 1.008 5.348 4.340 0.000 0.000 0.258 120 L C 0.287 177.172 176.870 0.025 0.000 1.013 120 L CA -0.630 54.221 54.840 0.018 0.000 0.822 120 L CB 1.761 43.830 42.059 0.017 0.000 1.388 120 L HN 0.384 nan 8.230 nan 0.000 0.413 121 G N -0.599 108.220 108.800 0.031 0.000 2.597 121 G HA2 0.837 4.797 3.960 0.000 0.000 0.317 121 G HA3 0.837 4.797 3.960 0.000 0.000 0.317 121 G C -0.714 174.222 174.900 0.060 0.000 1.230 121 G CA -0.433 44.694 45.100 0.044 0.000 0.996 121 G HN 1.153 nan 8.290 nan 0.000 0.490 122 G N -1.462 107.386 108.800 0.081 0.000 2.548 122 G HA2 0.469 4.429 3.960 0.000 0.000 0.301 122 G HA3 0.469 4.429 3.960 0.000 0.000 0.301 122 G C -1.346 173.631 174.900 0.129 0.000 1.349 122 G CA -0.685 44.481 45.100 0.109 0.000 0.792 122 G HN 0.663 nan 8.290 nan 0.000 0.481 123 E N -0.003 120.286 120.200 0.149 0.000 2.344 123 E HA 0.318 4.668 4.350 0.000 0.000 0.270 123 E C 0.260 176.851 176.600 -0.016 0.000 1.021 123 E CA -0.365 56.051 56.400 0.027 0.000 0.887 123 E CB 0.461 30.164 29.700 0.004 0.000 0.997 123 E HN 0.305 nan 8.360 nan 0.000 0.429 124 I N 4.096 124.635 120.570 -0.052 0.000 3.138 124 I HA -0.001 4.169 4.170 0.000 0.000 0.288 124 I C 0.740 176.821 176.117 -0.060 0.000 1.148 124 I CA 0.034 61.330 61.300 -0.007 0.000 1.315 124 I CB 0.405 38.425 38.000 0.034 0.000 1.426 124 I HN 0.664 nan 8.210 nan 0.000 0.615 125 I N 0.624 121.166 120.570 -0.046 0.000 3.859 125 I HA 0.096 4.266 4.170 0.000 0.000 0.266 125 I C -0.302 175.731 176.117 -0.140 0.000 1.132 125 I CA 0.508 61.757 61.300 -0.085 0.000 1.361 125 I CB 0.643 38.617 38.000 -0.043 0.000 1.690 125 I HN 0.756 nan 8.210 nan 0.000 0.424 126 C N -1.467 117.779 119.300 -0.091 0.000 3.288 126 C HA 0.569 5.029 4.460 0.000 0.000 0.318 126 C C -1.034 174.010 174.990 0.090 0.000 1.356 126 C CA -0.888 58.048 59.018 -0.138 0.000 1.359 126 C CB 0.898 28.580 27.740 -0.098 0.000 1.688 126 C HN 0.298 nan 8.230 nan 0.000 0.467 127 Y N 1.041 121.312 120.300 -0.048 0.000 2.724 127 Y HA 0.404 4.954 4.550 -0.000 0.000 0.370 127 Y C 0.613 176.482 175.900 -0.052 0.000 0.978 127 Y CA -1.246 56.835 58.100 -0.031 0.000 1.443 127 Y CB -0.242 38.202 38.460 -0.026 0.000 1.386 127 Y HN 0.552 nan 8.280 nan 0.000 0.557 128 V N 1.761 121.704 119.914 0.048 0.000 2.458 128 V HA 0.302 4.422 4.120 0.000 0.000 0.287 128 V C 0.831 176.923 176.094 -0.002 0.000 1.009 128 V CA -0.193 61.998 62.300 -0.182 0.000 1.091 128 V CB -0.397 31.116 31.823 -0.516 0.000 0.960 128 V HN 0.532 nan 8.190 nan 0.000 0.476 129 A N 0.000 122.826 122.820 0.010 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.158 52.037 0.201 0.000 0.836 129 A CB 0.000 19.054 19.000 0.091 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486