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 3ofy_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 0.000 174.594 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 M N 1.901 121.496 119.600 -0.009 0.000 2.818 2 M HA -0.001 4.479 4.480 -0.000 0.000 0.226 2 M C 0.870 177.164 176.300 -0.010 0.000 1.050 2 M CA 1.041 56.335 55.300 -0.009 0.000 1.059 2 M CB -1.544 31.052 32.600 -0.006 0.000 1.634 2 M HN 0.722 nan 8.290 nan 0.000 0.545 3 Q N 1.168 120.961 119.800 -0.011 0.000 2.181 3 Q HA -0.099 4.240 4.340 -0.000 0.000 0.205 3 Q C 0.230 176.221 176.000 -0.015 0.000 0.980 3 Q CA 1.338 57.135 55.803 -0.011 0.000 0.862 3 Q CB -0.040 28.690 28.738 -0.012 0.000 0.905 3 Q HN 0.572 nan 8.270 nan 0.000 0.429 4 D N -0.724 119.665 120.400 -0.019 0.000 2.460 4 D HA 0.153 4.793 4.640 -0.000 0.000 0.268 4 D C -2.121 174.165 176.300 -0.023 0.000 1.153 4 D CA -2.275 51.711 54.000 -0.024 0.000 0.929 4 D CB 1.251 42.033 40.800 -0.031 0.000 1.015 4 D HN -0.141 nan 8.370 nan 0.000 0.502 5 P HA -0.087 nan 4.420 nan 0.000 0.215 5 P C 1.888 179.172 177.300 -0.026 0.000 1.157 5 P CA 0.250 63.338 63.100 -0.019 0.000 0.863 5 P CB 0.519 32.210 31.700 -0.015 0.000 0.787 6 I N 0.467 121.019 120.570 -0.029 0.000 2.068 6 I HA -0.304 3.865 4.170 -0.000 0.000 0.238 6 I C 2.314 178.405 176.117 -0.043 0.000 1.046 6 I CA 2.048 63.325 61.300 -0.037 0.000 1.306 6 I CB -1.982 35.994 38.000 -0.039 0.000 1.023 6 I HN -0.065 nan 8.210 nan 0.000 0.399 7 A N 0.321 123.114 122.820 -0.045 0.000 1.940 7 A HA -0.347 3.973 4.320 -0.000 0.000 0.221 7 A C 2.124 179.682 177.584 -0.042 0.000 1.190 7 A CA 2.606 54.614 52.037 -0.049 0.000 0.647 7 A CB -1.074 17.898 19.000 -0.048 0.000 0.821 7 A HN 0.531 nan 8.150 nan 0.000 0.457 8 D N -1.045 119.335 120.400 -0.034 0.000 2.092 8 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 8 D C 1.995 178.278 176.300 -0.029 0.000 0.994 8 D CA 1.861 55.845 54.000 -0.027 0.000 0.828 8 D CB -0.283 40.504 40.800 -0.020 0.000 0.963 8 D HN 0.463 nan 8.370 nan 0.000 0.450 9 M N -0.175 119.405 119.600 -0.032 0.000 2.088 9 M HA -0.220 4.260 4.480 -0.000 0.000 0.256 9 M C 1.950 178.224 176.300 -0.043 0.000 1.071 9 M CA 1.610 56.888 55.300 -0.036 0.000 1.097 9 M CB -0.181 32.392 32.600 -0.045 0.000 1.315 9 M HN 0.134 nan 8.290 nan 0.000 0.406 10 L N -0.494 120.698 121.223 -0.052 0.000 2.083 10 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 10 L C 2.582 179.421 176.870 -0.052 0.000 1.083 10 L CA 1.833 56.635 54.840 -0.062 0.000 0.752 10 L CB -1.728 40.288 42.059 -0.073 0.000 0.899 10 L HN 0.501 nan 8.230 nan 0.000 0.433 11 T N -2.542 111.986 114.554 -0.043 0.000 2.867 11 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 11 T C 2.023 176.710 174.700 -0.023 0.000 1.057 11 T CA 0.687 62.767 62.100 -0.033 0.000 1.136 11 T CB -0.216 68.634 68.868 -0.030 0.000 0.874 11 T HN 0.244 nan 8.240 nan 0.000 0.466 12 R N 0.522 121.010 120.500 -0.020 0.000 2.075 12 R HA 0.144 4.484 4.340 -0.000 0.000 0.232 12 R C 2.525 178.819 176.300 -0.009 0.000 1.126 12 R CA 1.340 57.434 56.100 -0.010 0.000 0.963 12 R CB -0.505 29.791 30.300 -0.006 0.000 0.858 12 R HN 0.420 nan 8.270 nan 0.000 0.435 13 I N 0.162 120.718 120.570 -0.023 0.000 2.076 13 I HA -0.348 3.822 4.170 -0.000 0.000 0.237 13 I C 2.690 178.789 176.117 -0.030 0.000 1.059 13 I CA 1.435 62.716 61.300 -0.031 0.000 1.317 13 I CB -0.434 37.532 38.000 -0.056 0.000 1.037 13 I HN 0.194 nan 8.210 nan 0.000 0.398 14 R N 0.912 121.389 120.500 -0.038 0.000 2.117 14 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 14 R C 2.099 178.394 176.300 -0.008 0.000 1.143 14 R CA 1.823 57.903 56.100 -0.032 0.000 0.968 14 R CB -0.142 30.135 30.300 -0.038 0.000 0.863 14 R HN 0.445 nan 8.270 nan 0.000 0.444 15 N N -0.666 118.033 118.700 -0.002 0.000 2.207 15 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 15 N C 1.690 177.219 175.510 0.032 0.000 1.020 15 N CA 1.264 54.322 53.050 0.013 0.000 0.858 15 N CB -0.420 38.072 38.487 0.008 0.000 0.991 15 N HN 0.336 nan 8.380 nan 0.000 0.427 16 G N 1.882 110.701 108.800 0.032 0.000 2.446 16 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 16 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 16 G C 1.453 176.417 174.900 0.106 0.000 1.168 16 G CA 0.583 45.719 45.100 0.061 0.000 0.771 16 G HN 0.260 nan 8.290 nan 0.000 0.551 17 Q N 0.405 120.240 119.800 0.060 0.000 2.135 17 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 17 Q C 2.923 179.021 176.000 0.163 0.000 0.981 17 Q CA 1.485 57.332 55.803 0.074 0.000 0.856 17 Q CB -0.529 28.191 28.738 -0.029 0.000 0.902 17 Q HN 0.496 nan 8.270 nan 0.000 0.425 18 A N 0.386 123.262 122.820 0.094 0.000 2.066 18 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 18 A C 1.924 179.556 177.584 0.081 0.000 1.157 18 A CA 1.309 53.394 52.037 0.079 0.000 0.670 18 A CB -0.104 18.922 19.000 0.043 0.000 0.804 18 A HN 0.295 nan 8.150 nan 0.000 0.453 19 A N -1.518 121.356 122.820 0.090 0.000 2.387 19 A HA 0.378 4.698 4.320 -0.000 0.000 0.234 19 A C 0.806 178.427 177.584 0.061 0.000 1.253 19 A CA 0.576 52.650 52.037 0.062 0.000 0.894 19 A CB -0.556 18.473 19.000 0.048 0.000 0.963 19 A HN 0.571 nan 8.150 nan 0.000 0.508 20 N N -0.756 118.016 118.700 0.120 0.000 2.815 20 N HA -0.151 4.589 4.740 -0.000 0.000 0.247 20 N C -0.557 174.935 175.510 -0.030 0.000 1.030 20 N CA 1.037 54.074 53.050 -0.022 0.000 0.881 20 N CB -1.032 37.365 38.487 -0.149 0.000 1.134 20 N HN 0.346 nan 8.380 nan 0.000 0.582 21 K N 0.569 121.038 120.400 0.114 0.000 2.472 21 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 21 K C 1.504 178.223 176.600 0.198 0.000 1.028 21 K CA 0.736 57.086 56.287 0.104 0.000 1.045 21 K CB 0.144 32.702 32.500 0.097 0.000 0.902 21 K HN 0.305 nan 8.250 nan 0.000 0.478 22 A N 3.411 126.305 122.820 0.124 0.000 1.881 22 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 22 A C 1.072 178.798 177.584 0.237 0.000 1.215 22 A CA 2.471 54.623 52.037 0.191 0.000 0.648 22 A CB -0.246 18.812 19.000 0.096 0.000 0.832 22 A HN 0.825 nan 8.150 nan 0.000 0.455 23 A N -3.464 119.442 122.820 0.143 0.000 2.681 23 A HA 0.766 5.086 4.320 -0.000 0.000 0.278 23 A C -0.602 177.031 177.584 0.082 0.000 1.272 23 A CA 0.205 52.307 52.037 0.108 0.000 0.750 23 A CB 0.698 19.750 19.000 0.087 0.000 1.351 23 A HN 1.695 nan 8.150 nan 0.000 0.514 24 V N -1.628 118.324 119.914 0.063 0.000 3.278 24 V HA 0.681 4.801 4.120 -0.000 0.000 0.288 24 V C -1.005 175.116 176.094 0.044 0.000 1.514 24 V CA 0.529 62.858 62.300 0.049 0.000 1.051 24 V CB 1.865 33.713 31.823 0.042 0.000 1.163 24 V HN 1.715 nan 8.190 nan 0.000 0.458 25 T N 5.143 119.719 114.554 0.036 0.000 2.901 25 T HA 0.897 5.247 4.350 -0.000 0.000 0.293 25 T C -0.818 173.898 174.700 0.026 0.000 1.084 25 T CA -0.105 62.017 62.100 0.036 0.000 1.008 25 T CB 1.539 70.428 68.868 0.035 0.000 1.170 25 T HN 1.338 nan 8.240 nan 0.000 0.509 26 M N 1.181 120.797 119.600 0.026 0.000 2.949 26 M HA 0.610 5.090 4.480 -0.000 0.000 0.270 26 M C -3.091 173.222 176.300 0.020 0.000 1.221 26 M CA -2.146 53.165 55.300 0.018 0.000 0.818 26 M CB 1.810 34.415 32.600 0.010 0.000 1.635 26 M HN 0.260 nan 8.290 nan 0.000 0.492 27 P HA 0.117 nan 4.420 nan 0.000 0.276 27 P C -0.372 176.938 177.300 0.017 0.000 1.230 27 P CA 0.189 63.299 63.100 0.016 0.000 0.776 27 P CB 1.340 33.046 31.700 0.010 0.000 0.888 28 S N 2.480 118.195 115.700 0.024 0.000 2.589 28 S HA 0.324 4.794 4.470 -0.000 0.000 0.265 28 S C 0.182 174.793 174.600 0.017 0.000 1.342 28 S CA 0.390 58.607 58.200 0.028 0.000 1.005 28 S CB -0.442 62.783 63.200 0.041 0.000 0.909 28 S HN 0.595 nan 8.310 nan 0.000 0.555 29 S N 1.550 117.259 115.700 0.015 0.000 2.927 29 S HA 0.216 4.686 4.470 -0.000 0.000 0.136 29 S C 0.121 174.725 174.600 0.006 0.000 0.831 29 S CA -0.688 57.517 58.200 0.009 0.000 0.882 29 S CB -0.186 63.015 63.200 0.002 0.000 1.612 29 S HN 0.768 nan 8.310 nan 0.000 0.579 30 K N 0.737 121.146 120.400 0.015 0.000 3.765 30 K HA -0.322 3.998 4.320 -0.000 0.000 0.216 30 K C 1.567 178.167 176.600 -0.001 0.000 0.731 30 K CA 2.037 58.332 56.287 0.014 0.000 0.732 30 K CB -1.784 30.725 32.500 0.014 0.000 0.745 30 K HN 0.800 nan 8.250 nan 0.000 0.814 31 L N 2.018 123.239 121.223 -0.003 0.000 2.058 31 L HA -0.284 4.056 4.340 -0.000 0.000 0.226 31 L C 2.683 179.533 176.870 -0.032 0.000 1.089 31 L CA 3.215 58.048 54.840 -0.012 0.000 0.799 31 L CB -0.565 41.491 42.059 -0.005 0.000 0.900 31 L HN 0.546 nan 8.230 nan 0.000 0.442 32 K N -1.093 119.287 120.400 -0.033 0.000 2.044 32 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 32 K C 1.842 178.384 176.600 -0.097 0.000 1.049 32 K CA 2.431 58.686 56.287 -0.054 0.000 0.927 32 K CB -0.286 32.191 32.500 -0.037 0.000 0.713 32 K HN 0.365 nan 8.250 nan 0.000 0.443 33 V N 1.381 121.248 119.914 -0.078 0.000 2.219 33 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 33 V C 2.303 178.265 176.094 -0.220 0.000 1.053 33 V CA 2.184 64.410 62.300 -0.124 0.000 1.009 33 V CB -1.041 30.790 31.823 0.012 0.000 0.636 33 V HN 0.540 nan 8.190 nan 0.000 0.445 34 A N -1.094 121.667 122.820 -0.097 0.000 2.292 34 A HA -0.012 4.308 4.320 -0.000 0.000 0.209 34 A C 1.955 179.475 177.584 -0.106 0.000 1.209 34 A CA 1.204 53.196 52.037 -0.076 0.000 0.746 34 A CB -0.680 18.311 19.000 -0.015 0.000 0.764 34 A HN 0.605 nan 8.150 nan 0.000 0.492 35 I N -1.683 118.792 120.570 -0.159 0.000 2.947 35 I HA -0.032 4.138 4.170 -0.000 0.000 0.263 35 I C 2.780 178.771 176.117 -0.211 0.000 1.130 35 I CA 0.795 62.013 61.300 -0.135 0.000 1.448 35 I CB -0.472 37.466 38.000 -0.102 0.000 1.222 35 I HN 0.288 nan 8.210 nan 0.000 0.453 36 A N 1.021 123.618 122.820 -0.371 0.000 1.986 36 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 36 A C 1.945 179.185 177.584 -0.574 0.000 1.171 36 A CA 2.440 54.168 52.037 -0.515 0.000 0.640 36 A CB -1.209 17.308 19.000 -0.806 0.000 0.811 36 A HN 0.551 nan 8.150 nan 0.000 0.451 37 N N -0.717 117.614 118.700 -0.617 0.000 2.270 37 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 37 N C 1.220 176.729 175.510 -0.001 0.000 1.016 37 N CA 1.096 54.059 53.050 -0.145 0.000 0.870 37 N CB 0.004 38.506 38.487 0.024 0.000 0.979 37 N HN 0.252 nan 8.380 nan 0.000 0.431 38 V N 0.742 120.631 119.914 -0.041 0.000 3.306 38 V HA -0.036 4.084 4.120 -0.000 0.000 0.264 38 V C 1.698 177.826 176.094 0.057 0.000 1.149 38 V CA 0.845 63.154 62.300 0.015 0.000 1.143 38 V CB -0.141 31.689 31.823 0.011 0.000 0.767 38 V HN 0.336 nan 8.190 nan 0.000 0.476 39 L N -0.159 121.094 121.223 0.050 0.000 2.416 39 L HA 0.110 4.450 4.340 -0.000 0.000 0.216 39 L C 2.420 179.368 176.870 0.130 0.000 1.098 39 L CA 0.651 55.585 54.840 0.157 0.000 0.840 39 L CB -0.362 41.762 42.059 0.108 0.000 0.981 39 L HN 0.177 nan 8.230 nan 0.000 0.462 40 K N 0.507 120.963 120.400 0.093 0.000 2.366 40 K HA -0.108 4.212 4.320 -0.000 0.000 0.198 40 K C 1.387 178.014 176.600 0.045 0.000 1.044 40 K CA 0.829 57.177 56.287 0.102 0.000 0.973 40 K CB 0.312 32.936 32.500 0.207 0.000 0.767 40 K HN 0.240 nan 8.250 nan 0.000 0.475 41 E N 1.292 121.516 120.200 0.039 0.000 1.998 41 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 41 E C 1.491 178.056 176.600 -0.058 0.000 1.003 41 E CA 0.985 57.388 56.400 0.005 0.000 0.829 41 E CB -0.325 29.387 29.700 0.019 0.000 0.777 41 E HN 0.371 nan 8.360 nan 0.000 0.460 42 E N 0.617 120.758 120.200 -0.098 0.000 2.526 42 E HA -0.018 4.332 4.350 -0.000 0.000 0.198 42 E C -0.200 176.147 176.600 -0.422 0.000 1.091 42 E CA 0.393 56.638 56.400 -0.257 0.000 0.880 42 E CB -0.343 29.164 29.700 -0.322 0.000 0.873 42 E HN 0.402 nan 8.360 nan 0.000 0.527 43 G N 1.098 109.748 108.800 -0.251 0.000 2.387 43 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.270 43 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.270 43 G C -0.084 174.623 174.900 -0.322 0.000 0.957 43 G CA 0.108 45.080 45.100 -0.213 0.000 1.352 43 G HN 0.301 nan 8.290 nan 0.000 0.457 44 F N 0.317 120.250 119.950 -0.029 0.000 2.682 44 F HA 0.381 4.908 4.527 0.000 0.000 0.308 44 F C 1.467 177.240 175.800 -0.045 0.000 1.093 44 F CA 0.096 58.072 58.000 -0.040 0.000 1.244 44 F CB 0.459 39.438 39.000 -0.036 0.000 1.052 44 F HN 0.564 nan 8.300 nan 0.000 0.573 45 I N -3.978 116.666 120.570 0.122 0.000 2.722 45 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 45 I C 0.645 176.803 176.117 0.069 0.000 1.267 45 I CA -0.888 60.461 61.300 0.082 0.000 1.036 45 I CB 2.016 40.074 38.000 0.096 0.000 1.281 45 I HN -0.321 nan 8.210 nan 0.000 0.423 46 E N 2.928 123.161 120.200 0.056 0.000 2.049 46 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 46 E C 0.188 176.829 176.600 0.068 0.000 1.007 46 E CA 2.821 59.251 56.400 0.050 0.000 0.809 46 E CB 0.187 29.918 29.700 0.051 0.000 0.749 46 E HN 0.979 nan 8.360 nan 0.000 0.450 47 D N -3.334 117.130 120.400 0.107 0.000 3.213 47 D HA 0.171 4.810 4.640 -0.000 0.000 0.357 47 D C -1.098 175.363 176.300 0.269 0.000 1.446 47 D CA -0.399 53.686 54.000 0.142 0.000 0.893 47 D CB -0.070 40.742 40.800 0.019 0.000 1.466 47 D HN 0.062 nan 8.370 nan 0.000 0.541 48 F N -1.646 118.312 119.950 0.014 0.000 2.672 48 F HA 0.759 5.285 4.527 -0.000 0.000 0.311 48 F C -1.664 174.144 175.800 0.012 0.000 1.113 48 F CA -0.913 57.095 58.000 0.014 0.000 0.996 48 F CB 1.719 40.728 39.000 0.015 0.000 1.286 48 F HN 0.399 nan 8.300 nan 0.000 0.441 49 K N 3.087 123.503 120.400 0.028 0.000 2.640 49 K HA 0.541 4.861 4.320 -0.000 0.000 0.245 49 K C -2.133 174.495 176.600 0.047 0.000 0.962 49 K CA -0.681 55.572 56.287 -0.057 0.000 0.896 49 K CB 1.756 34.227 32.500 -0.049 0.000 1.147 49 K HN 0.927 nan 8.250 nan 0.000 0.445 50 V N 5.048 124.998 119.914 0.060 0.000 2.267 50 V HA 0.355 4.474 4.120 -0.000 0.000 0.254 50 V C -0.846 175.274 176.094 0.042 0.000 1.144 50 V CA -0.113 62.239 62.300 0.088 0.000 0.992 50 V CB -0.040 31.863 31.823 0.133 0.000 1.199 50 V HN 0.788 nan 8.190 nan 0.000 0.493 51 E N 4.870 125.090 120.200 0.033 0.000 2.200 51 E HA 0.730 5.080 4.350 -0.000 0.000 0.283 51 E C 0.278 176.892 176.600 0.023 0.000 1.015 51 E CA 0.000 56.413 56.400 0.021 0.000 0.819 51 E CB 1.699 31.408 29.700 0.015 0.000 1.081 51 E HN 0.924 nan 8.360 nan 0.000 0.397 52 G N 1.780 110.591 108.800 0.019 0.000 2.442 52 G HA2 0.144 4.104 3.960 -0.000 0.000 0.296 52 G HA3 0.144 4.104 3.960 -0.000 0.000 0.296 52 G C -0.717 174.192 174.900 0.014 0.000 1.564 52 G CA -0.471 44.640 45.100 0.018 0.000 0.828 52 G HN 0.490 nan 8.290 nan 0.000 0.571 53 D N -0.869 119.539 120.400 0.012 0.000 3.195 53 D HA 0.112 4.752 4.640 -0.000 0.000 0.245 53 D C 2.061 178.368 176.300 0.010 0.000 1.462 53 D CA 1.573 55.579 54.000 0.010 0.000 1.259 53 D CB 0.624 41.429 40.800 0.008 0.000 1.199 53 D HN 0.446 nan 8.370 nan 0.000 0.345 54 T N -1.087 113.472 114.554 0.010 0.000 2.898 54 T HA 0.179 4.529 4.350 -0.000 0.000 0.241 54 T C 0.095 174.801 174.700 0.010 0.000 1.024 54 T CA 0.573 62.679 62.100 0.009 0.000 1.174 54 T CB -0.011 68.862 68.868 0.008 0.000 0.873 54 T HN -0.179 nan 8.240 nan 0.000 0.422 55 K N 2.781 123.187 120.400 0.011 0.000 2.290 55 K HA 0.413 4.733 4.320 -0.000 0.000 0.250 55 K C -2.782 173.827 176.600 0.015 0.000 1.092 55 K CA -2.111 54.183 56.287 0.012 0.000 1.006 55 K CB 1.320 33.826 32.500 0.011 0.000 1.549 55 K HN 0.299 nan 8.250 nan 0.000 0.436 56 P HA -0.068 nan 4.420 nan 0.000 0.258 56 P C -0.007 177.308 177.300 0.025 0.000 1.187 56 P CA 0.040 63.153 63.100 0.022 0.000 0.767 56 P CB 0.788 32.502 31.700 0.025 0.000 0.770 57 E N 3.823 124.040 120.200 0.028 0.000 4.616 57 E HA 0.555 4.905 4.350 -0.000 0.000 0.487 57 E C -0.512 176.115 176.600 0.044 0.000 1.290 57 E CA -0.295 56.124 56.400 0.031 0.000 3.081 57 E CB 0.179 29.897 29.700 0.030 0.000 1.792 57 E HN 0.317 nan 8.360 nan 0.000 0.672 58 L N 0.433 121.688 121.223 0.053 0.000 4.467 58 L HA 0.116 4.456 4.340 -0.000 0.000 0.251 58 L C -1.668 175.250 176.870 0.081 0.000 1.070 58 L CA -0.173 54.714 54.840 0.078 0.000 1.338 58 L CB 0.521 42.618 42.059 0.064 0.000 1.985 58 L HN 0.493 nan 8.230 nan 0.000 0.676 59 E N 4.226 124.488 120.200 0.103 0.000 2.191 59 E HA 0.624 4.974 4.350 -0.000 0.000 0.274 59 E C -1.816 174.865 176.600 0.134 0.000 0.948 59 E CA -0.680 55.776 56.400 0.093 0.000 0.802 59 E CB 2.022 31.764 29.700 0.070 0.000 1.137 59 E HN 0.502 nan 8.360 nan 0.000 0.397 60 L N 2.825 124.111 121.223 0.105 0.000 2.441 60 L HA 0.250 4.590 4.340 -0.000 0.000 0.270 60 L C -0.340 176.582 176.870 0.087 0.000 0.973 60 L CA -0.402 54.508 54.840 0.116 0.000 0.842 60 L CB 1.956 44.060 42.059 0.076 0.000 1.239 60 L HN 0.407 nan 8.230 nan 0.000 0.406 61 T N 4.426 119.036 114.554 0.094 0.000 2.761 61 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 61 T C 0.308 175.044 174.700 0.060 0.000 0.934 61 T CA -0.453 61.695 62.100 0.080 0.000 1.091 61 T CB 0.335 69.249 68.868 0.076 0.000 0.896 61 T HN 0.106 nan 8.240 nan 0.000 0.515 62 L N 3.238 124.486 121.223 0.042 0.000 2.453 62 L HA 0.415 4.755 4.340 -0.000 0.000 0.261 62 L C 0.736 177.544 176.870 -0.103 0.000 1.179 62 L CA 0.033 54.835 54.840 -0.064 0.000 0.813 62 L CB 0.049 42.016 42.059 -0.152 0.000 1.110 62 L HN 0.582 nan 8.230 nan 0.000 0.466 63 K N 2.028 122.304 120.400 -0.207 0.000 2.307 63 K HA 0.442 4.762 4.320 -0.000 0.000 0.263 63 K C -1.464 174.987 176.600 -0.249 0.000 0.973 63 K CA -0.353 55.863 56.287 -0.118 0.000 0.846 63 K CB 1.237 33.720 32.500 -0.029 0.000 1.100 63 K HN 0.271 nan 8.250 nan 0.000 0.438 64 Y N 2.363 122.730 120.300 0.112 0.000 2.352 64 Y HA 0.242 4.792 4.550 -0.000 0.000 0.339 64 Y C 0.221 176.248 175.900 0.213 0.000 0.992 64 Y CA -0.772 57.408 58.100 0.132 0.000 1.100 64 Y CB 0.900 39.413 38.460 0.088 0.000 1.192 64 Y HN 0.564 nan 8.280 nan 0.000 0.458 65 F N 1.269 121.314 119.950 0.158 0.000 2.229 65 F HA 0.207 4.734 4.527 -0.000 0.000 0.199 65 F C 1.144 176.996 175.800 0.087 0.000 1.184 65 F CA 0.161 58.219 58.000 0.097 0.000 1.216 65 F CB -0.051 38.985 39.000 0.061 0.000 1.633 65 F HN 0.315 nan 8.300 nan 0.000 0.431 66 Q N 1.667 121.107 119.800 -0.601 0.000 2.294 66 Q HA 0.194 4.534 4.340 -0.000 0.000 0.207 66 Q C 0.452 176.324 176.000 -0.213 0.000 0.887 66 Q CA 0.752 56.169 55.803 -0.644 0.000 0.987 66 Q CB -1.090 27.284 28.738 -0.606 0.000 1.101 66 Q HN 0.846 nan 8.270 nan 0.000 0.447 67 G N 1.490 110.242 108.800 -0.080 0.000 2.326 67 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.286 67 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.286 67 G C -0.226 174.705 174.900 0.051 0.000 1.096 67 G CA 0.450 45.544 45.100 -0.011 0.000 1.003 67 G HN 0.267 nan 8.290 nan 0.000 0.503 68 K N -1.039 119.454 120.400 0.154 0.000 2.636 68 K HA 0.697 5.017 4.320 -0.000 0.000 0.268 68 K C 0.115 176.883 176.600 0.280 0.000 0.958 68 K CA 0.271 56.676 56.287 0.198 0.000 0.875 68 K CB 0.605 33.171 32.500 0.109 0.000 1.382 68 K HN 1.471 nan 8.250 nan 0.000 0.405 69 A N 2.337 125.304 122.820 0.245 0.000 2.531 69 A HA 0.158 4.478 4.320 -0.000 0.000 0.236 69 A C 1.246 178.865 177.584 0.058 0.000 1.062 69 A CA 0.475 52.520 52.037 0.014 0.000 0.760 69 A CB 0.338 19.324 19.000 -0.025 0.000 0.995 69 A HN 0.958 nan 8.150 nan 0.000 0.501 70 V N 3.481 123.414 119.914 0.032 0.000 2.515 70 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 70 V C 0.872 177.045 176.094 0.133 0.000 1.058 70 V CA 1.973 64.346 62.300 0.121 0.000 1.064 70 V CB -0.358 31.540 31.823 0.125 0.000 0.675 70 V HN 0.593 nan 8.190 nan 0.000 0.461 71 V N 2.677 122.625 119.914 0.056 0.000 2.370 71 V HA 0.241 4.361 4.120 -0.000 0.000 0.257 71 V C 1.355 177.440 176.094 -0.015 0.000 1.064 71 V CA -0.187 62.105 62.300 -0.015 0.000 0.975 71 V CB 0.398 32.151 31.823 -0.116 0.000 1.067 71 V HN 0.498 nan 8.190 nan 0.000 0.485 72 E N 2.520 122.725 120.200 0.007 0.000 2.008 72 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 72 E C 0.615 177.205 176.600 -0.017 0.000 0.986 72 E CA 0.998 57.405 56.400 0.012 0.000 0.807 72 E CB 0.167 29.886 29.700 0.032 0.000 0.766 72 E HN 0.671 nan 8.360 nan 0.000 0.450 73 S N -0.141 115.536 115.700 -0.038 0.000 2.607 73 S HA 0.666 5.136 4.470 -0.000 0.000 0.303 73 S C -0.123 174.414 174.600 -0.105 0.000 1.086 73 S CA -0.673 57.497 58.200 -0.050 0.000 0.995 73 S CB 2.244 65.432 63.200 -0.020 0.000 1.084 73 S HN 0.215 nan 8.310 nan 0.000 0.507 74 I N 1.764 122.276 120.570 -0.096 0.000 2.690 74 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 74 I C -1.728 174.333 176.117 -0.093 0.000 1.313 74 I CA -0.221 61.004 61.300 -0.126 0.000 1.070 74 I CB 1.478 39.381 38.000 -0.162 0.000 1.323 74 I HN 0.439 nan 8.210 nan 0.000 0.432 75 Q N 5.142 124.888 119.800 -0.089 0.000 2.378 75 Q HA 0.611 4.951 4.340 -0.000 0.000 0.276 75 Q C -0.956 174.961 176.000 -0.138 0.000 1.083 75 Q CA -0.700 55.034 55.803 -0.115 0.000 0.856 75 Q CB 2.484 31.133 28.738 -0.149 0.000 1.383 75 Q HN 0.495 nan 8.270 nan 0.000 0.458 76 R N 0.169 120.577 120.500 -0.153 0.000 2.787 76 R HA 0.658 4.998 4.340 -0.000 0.000 0.271 76 R C -0.346 175.822 176.300 -0.220 0.000 0.993 76 R CA -0.315 55.692 56.100 -0.155 0.000 0.993 76 R CB 1.310 31.543 30.300 -0.111 0.000 1.155 76 R HN 0.502 nan 8.270 nan 0.000 0.486 77 V N -0.331 119.454 119.914 -0.214 0.000 4.138 77 V HA 0.127 4.247 4.120 -0.000 0.000 0.171 77 V C 0.516 176.506 176.094 -0.173 0.000 1.315 77 V CA 0.137 62.288 62.300 -0.249 0.000 1.238 77 V CB 0.032 31.642 31.823 -0.356 0.000 1.358 77 V HN 0.712 nan 8.190 nan 0.000 0.587 78 S N 3.196 118.805 115.700 -0.153 0.000 4.120 78 S HA 0.171 4.641 4.470 -0.000 0.000 0.215 78 S C 0.563 175.086 174.600 -0.129 0.000 1.347 78 S CA -0.431 57.674 58.200 -0.158 0.000 0.889 78 S CB -0.897 62.199 63.200 -0.174 0.000 1.585 78 S HN 0.443 nan 8.310 nan 0.000 0.447 79 R N 2.069 122.500 120.500 -0.115 0.000 2.641 79 R HA 0.302 4.642 4.340 -0.000 0.000 0.269 79 R C -2.191 174.061 176.300 -0.080 0.000 1.074 79 R CA -1.487 54.560 56.100 -0.088 0.000 1.133 79 R CB -0.474 29.778 30.300 -0.079 0.000 1.029 79 R HN 0.117 nan 8.270 nan 0.000 0.488 80 P HA -0.146 nan 4.420 nan 0.000 0.218 80 P C 1.177 178.453 177.300 -0.041 0.000 1.148 80 P CA 1.791 64.866 63.100 -0.043 0.000 0.822 80 P CB -0.045 31.638 31.700 -0.029 0.000 0.784 81 G N -1.400 107.374 108.800 -0.043 0.000 2.484 81 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 81 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 81 G C 0.413 175.286 174.900 -0.045 0.000 1.130 81 G CA 0.172 45.249 45.100 -0.038 0.000 0.784 81 G HN 0.307 nan 8.290 nan 0.000 0.543 82 L N 0.931 122.115 121.223 -0.065 0.000 2.595 82 L HA 0.388 4.728 4.340 -0.000 0.000 0.259 82 L C -0.936 175.860 176.870 -0.124 0.000 1.033 82 L CA -0.844 53.949 54.840 -0.078 0.000 0.901 82 L CB 1.157 43.174 42.059 -0.069 0.000 1.151 82 L HN -0.060 nan 8.230 nan 0.000 0.453 83 R N 4.599 125.002 120.500 -0.161 0.000 2.390 83 R HA 0.518 4.858 4.340 -0.000 0.000 0.291 83 R C -0.562 175.489 176.300 -0.415 0.000 1.070 83 R CA -0.536 55.379 56.100 -0.308 0.000 1.014 83 R CB 1.600 31.687 30.300 -0.354 0.000 1.007 83 R HN 0.415 nan 8.270 nan 0.000 0.466 84 I N 4.393 124.691 120.570 -0.454 0.000 2.355 84 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 84 I C -0.377 175.497 176.117 -0.405 0.000 0.999 84 I CA -0.879 60.222 61.300 -0.332 0.000 1.163 84 I CB 0.466 38.373 38.000 -0.155 0.000 1.316 84 I HN 0.438 nan 8.210 nan 0.000 0.454 85 Y N 4.947 125.254 120.300 0.011 0.000 2.377 85 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 85 Y C 0.316 176.226 175.900 0.017 0.000 1.011 85 Y CA -0.744 57.364 58.100 0.013 0.000 1.093 85 Y CB 2.195 40.660 38.460 0.008 0.000 1.201 85 Y HN 0.364 nan 8.280 nan 0.000 0.455 86 K N 3.187 123.692 120.400 0.174 0.000 2.468 86 K HA 0.483 4.802 4.320 -0.000 0.000 0.252 86 K C -0.817 175.831 176.600 0.081 0.000 0.932 86 K CA -1.065 55.284 56.287 0.104 0.000 0.794 86 K CB 2.813 35.360 32.500 0.078 0.000 1.241 86 K HN 0.665 nan 8.250 nan 0.000 0.428 87 R N 1.240 121.774 120.500 0.057 0.000 2.726 87 R HA 0.033 4.373 4.340 -0.000 0.000 0.272 87 R C 1.433 177.751 176.300 0.029 0.000 1.097 87 R CA -0.085 56.037 56.100 0.038 0.000 1.198 87 R CB 0.419 30.735 30.300 0.028 0.000 1.114 87 R HN 0.650 nan 8.270 nan 0.000 0.550 88 K N 0.123 120.535 120.400 0.020 0.000 2.228 88 K HA -0.236 4.084 4.320 -0.000 0.000 0.205 88 K C 0.098 176.704 176.600 0.011 0.000 1.045 88 K CA 2.293 58.589 56.287 0.015 0.000 0.931 88 K CB -0.089 32.417 32.500 0.010 0.000 0.727 88 K HN 0.507 nan 8.250 nan 0.000 0.458 89 D N 1.360 121.767 120.400 0.011 0.000 2.290 89 D HA -0.066 4.574 4.640 -0.000 0.000 0.224 89 D C 1.468 177.772 176.300 0.008 0.000 0.967 89 D CA 0.768 54.773 54.000 0.007 0.000 0.893 89 D CB -0.292 40.512 40.800 0.007 0.000 1.037 89 D HN 0.318 nan 8.370 nan 0.000 0.477 90 E N 0.847 121.056 120.200 0.015 0.000 2.284 90 E HA -0.122 4.228 4.350 -0.000 0.000 0.200 90 E C 0.223 176.833 176.600 0.017 0.000 1.008 90 E CA 0.200 56.612 56.400 0.019 0.000 0.829 90 E CB -0.411 29.308 29.700 0.031 0.000 0.744 90 E HN 0.343 nan 8.360 nan 0.000 0.491 91 L N 3.725 124.957 121.223 0.015 0.000 2.737 91 L HA -0.027 4.312 4.340 -0.000 0.000 0.279 91 L C -1.842 175.013 176.870 -0.025 0.000 1.200 91 L CA -0.877 53.967 54.840 0.007 0.000 0.952 91 L CB -0.776 41.285 42.059 0.004 0.000 1.240 91 L HN -0.080 nan 8.230 nan 0.000 0.486 92 P HA 0.088 nan 4.420 nan 0.000 0.276 92 P C -1.128 176.037 177.300 -0.224 0.000 1.235 92 P CA -0.486 62.539 63.100 -0.126 0.000 0.772 92 P CB 0.861 32.481 31.700 -0.133 0.000 0.871 93 K N 3.426 123.715 120.400 -0.184 0.000 2.253 93 K HA 0.327 4.647 4.320 -0.000 0.000 0.277 93 K C -0.167 176.302 176.600 -0.218 0.000 1.053 93 K CA -1.005 55.180 56.287 -0.170 0.000 0.892 93 K CB 0.397 32.842 32.500 -0.091 0.000 1.102 93 K HN 0.148 nan 8.250 nan 0.000 0.469 94 V N 4.473 124.229 119.914 -0.264 0.000 2.775 94 V HA 0.054 4.174 4.120 -0.000 0.000 0.299 94 V C 1.597 177.638 176.094 -0.087 0.000 1.062 94 V CA -0.409 61.755 62.300 -0.228 0.000 1.063 94 V CB 0.133 31.831 31.823 -0.209 0.000 0.994 94 V HN 0.939 nan 8.190 nan 0.000 0.483 95 M N 1.616 121.189 119.600 -0.045 0.000 2.642 95 M HA -0.300 4.180 4.480 -0.000 0.000 0.184 95 M C 0.730 177.021 176.300 -0.016 0.000 0.572 95 M CA 0.843 56.137 55.300 -0.010 0.000 0.537 95 M CB -1.427 31.181 32.600 0.014 0.000 1.960 95 M HN 1.352 nan 8.290 nan 0.000 0.659 96 A N -0.235 122.565 122.820 -0.034 0.000 2.091 96 A HA 0.169 4.489 4.320 -0.000 0.000 0.270 96 A C 1.154 178.725 177.584 -0.021 0.000 1.368 96 A CA 1.518 53.538 52.037 -0.030 0.000 0.745 96 A CB -1.953 17.037 19.000 -0.017 0.000 1.173 96 A HN 2.296 nan 8.150 nan 0.000 0.322 97 G N -1.284 107.499 108.800 -0.028 0.000 2.855 97 G HA2 0.136 4.096 3.960 -0.000 0.000 0.352 97 G HA3 0.136 4.096 3.960 -0.000 0.000 0.352 97 G C 0.443 175.342 174.900 -0.002 0.000 1.415 97 G CA 0.118 45.208 45.100 -0.016 0.000 0.871 97 G HN 2.204 nan 8.290 nan 0.000 0.543 98 L N -2.004 119.222 121.223 0.005 0.000 3.678 98 L HA -0.194 4.146 4.340 -0.000 0.000 0.054 98 L C 2.025 178.929 176.870 0.057 0.000 4.327 98 L CA 2.234 57.087 54.840 0.022 0.000 0.630 98 L CB -1.638 40.437 42.059 0.027 0.000 3.502 98 L HN 2.295 nan 8.230 nan 0.000 0.905 99 G N 0.415 109.256 108.800 0.068 0.000 2.432 99 G HA2 0.519 4.479 3.960 -0.000 0.000 0.257 99 G HA3 0.519 4.479 3.960 -0.000 0.000 0.257 99 G C -0.408 174.533 174.900 0.068 0.000 1.238 99 G CA 0.337 45.503 45.100 0.111 0.000 0.838 99 G HN 0.535 nan 8.290 nan 0.000 0.547 100 I N -0.179 120.468 120.570 0.128 0.000 3.573 100 I HA 0.958 5.128 4.170 -0.000 0.000 0.285 100 I C 0.137 176.274 176.117 0.033 0.000 1.203 100 I CA -1.991 59.351 61.300 0.071 0.000 1.033 100 I CB 1.848 39.924 38.000 0.127 0.000 1.348 100 I HN 0.778 nan 8.210 nan 0.000 0.525 101 A N 1.237 124.074 122.820 0.029 0.000 2.511 101 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 101 A C -0.629 176.998 177.584 0.071 0.000 1.045 101 A CA -0.217 51.859 52.037 0.066 0.000 0.870 101 A CB 0.289 19.294 19.000 0.010 0.000 1.361 101 A HN 1.754 nan 8.150 nan 0.000 0.396 102 V N 1.614 121.574 119.914 0.076 0.000 3.051 102 V HA 0.823 4.943 4.120 -0.000 0.000 0.306 102 V C 0.233 176.363 176.094 0.060 0.000 1.083 102 V CA 0.434 62.767 62.300 0.054 0.000 1.104 102 V CB 1.065 32.908 31.823 0.033 0.000 1.027 102 V HN 2.003 nan 8.190 nan 0.000 0.483 103 V N 0.453 120.396 119.914 0.048 0.000 3.204 103 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 103 V C -0.364 175.760 176.094 0.049 0.000 1.328 103 V CA -0.311 62.022 62.300 0.055 0.000 1.035 103 V CB 1.157 33.018 31.823 0.064 0.000 1.095 103 V HN 1.149 nan 8.190 nan 0.000 0.442 104 S N 1.801 117.538 115.700 0.062 0.000 2.422 104 S HA 0.763 5.232 4.470 -0.000 0.000 0.298 104 S C 0.025 174.659 174.600 0.056 0.000 1.118 104 S CA 0.367 58.601 58.200 0.057 0.000 1.083 104 S CB 0.264 63.505 63.200 0.068 0.000 0.971 104 S HN 1.608 nan 8.310 nan 0.000 0.478 105 T N 1.051 115.627 114.554 0.036 0.000 2.926 105 T HA 0.455 4.805 4.350 -0.000 0.000 0.289 105 T C 1.343 176.051 174.700 0.014 0.000 1.054 105 T CA -0.134 61.981 62.100 0.025 0.000 1.015 105 T CB 1.199 70.080 68.868 0.022 0.000 1.167 105 T HN 0.471 nan 8.240 nan 0.000 0.526 106 S N 0.145 115.848 115.700 0.005 0.000 2.428 106 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 106 S C 1.819 176.422 174.600 0.004 0.000 1.014 106 S CA 0.642 58.842 58.200 0.000 0.000 0.957 106 S CB -0.544 62.651 63.200 -0.008 0.000 0.784 106 S HN 0.804 nan 8.310 nan 0.000 0.499 107 K N 1.890 122.294 120.400 0.006 0.000 2.057 107 K HA 0.169 4.489 4.320 -0.000 0.000 0.206 107 K C 0.954 177.560 176.600 0.010 0.000 1.050 107 K CA 1.158 57.449 56.287 0.007 0.000 0.935 107 K CB -0.276 32.229 32.500 0.008 0.000 0.715 107 K HN 0.552 nan 8.250 nan 0.000 0.439 108 G N -1.214 107.594 108.800 0.013 0.000 2.317 108 G HA2 0.210 4.170 3.960 -0.000 0.000 0.293 108 G HA3 0.210 4.170 3.960 -0.000 0.000 0.293 108 G C -1.877 173.034 174.900 0.019 0.000 1.287 108 G CA -0.684 44.426 45.100 0.015 0.000 0.850 108 G HN -0.069 nan 8.290 nan 0.000 0.515 109 V N 1.124 121.048 119.914 0.018 0.000 2.334 109 V HA 0.729 4.849 4.120 -0.000 0.000 0.281 109 V C 0.024 176.128 176.094 0.017 0.000 1.016 109 V CA -0.019 62.292 62.300 0.019 0.000 0.832 109 V CB 0.264 32.096 31.823 0.015 0.000 0.999 109 V HN 0.964 nan 8.190 nan 0.000 0.439 110 M N 2.031 121.644 119.600 0.022 0.000 3.557 110 M HA 0.589 5.068 4.480 -0.000 0.000 0.301 110 M C 0.006 176.323 176.300 0.029 0.000 1.451 110 M CA -0.700 54.614 55.300 0.023 0.000 0.816 110 M CB 0.200 32.812 32.600 0.020 0.000 1.848 110 M HN 0.123 nan 8.290 nan 0.000 0.456 111 T N 1.034 115.606 114.554 0.029 0.000 2.908 111 T HA 0.018 4.368 4.350 -0.000 0.000 0.325 111 T C 0.559 175.273 174.700 0.023 0.000 1.092 111 T CA 0.798 62.917 62.100 0.032 0.000 1.125 111 T CB 0.137 69.021 68.868 0.026 0.000 1.016 111 T HN 0.827 nan 8.240 nan 0.000 0.550 112 D N 0.871 121.282 120.400 0.018 0.000 2.077 112 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 112 D C 2.207 178.507 176.300 -0.001 0.000 0.986 112 D CA 1.017 55.019 54.000 0.003 0.000 0.829 112 D CB -0.038 40.747 40.800 -0.025 0.000 0.983 112 D HN 0.377 nan 8.370 nan 0.000 0.453 113 R N 0.574 121.072 120.500 -0.004 0.000 2.115 113 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 113 R C 2.140 178.440 176.300 -0.001 0.000 1.133 113 R CA 1.890 57.987 56.100 -0.005 0.000 0.935 113 R CB -1.155 29.141 30.300 -0.006 0.000 0.853 113 R HN 0.266 nan 8.270 nan 0.000 0.433 114 A N 0.312 123.134 122.820 0.004 0.000 2.032 114 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 114 A C 2.340 179.928 177.584 0.006 0.000 1.165 114 A CA 2.069 54.109 52.037 0.005 0.000 0.645 114 A CB -0.566 18.439 19.000 0.009 0.000 0.807 114 A HN 0.601 nan 8.150 nan 0.000 0.453 115 A N -0.492 122.333 122.820 0.008 0.000 1.898 115 A HA -0.035 4.284 4.320 -0.000 0.000 0.214 115 A C 2.192 179.780 177.584 0.006 0.000 1.183 115 A CA 1.119 53.162 52.037 0.010 0.000 0.622 115 A CB -0.361 18.648 19.000 0.015 0.000 0.824 115 A HN 0.504 nan 8.150 nan 0.000 0.444 116 R N -0.445 120.056 120.500 0.003 0.000 2.189 116 R HA -0.121 4.219 4.340 -0.000 0.000 0.223 116 R C 2.365 178.665 176.300 0.000 0.000 1.092 116 R CA 1.128 57.228 56.100 0.001 0.000 0.989 116 R CB -0.253 30.045 30.300 -0.003 0.000 0.876 116 R HN 0.797 nan 8.270 nan 0.000 0.457 117 Q N 0.861 120.661 119.800 0.000 0.000 1.895 117 Q HA -0.161 4.179 4.340 -0.000 0.000 0.217 117 Q C 1.208 177.208 176.000 0.001 0.000 1.003 117 Q CA 2.042 57.845 55.803 -0.000 0.000 0.871 117 Q CB -0.194 28.544 28.738 0.000 0.000 0.941 117 Q HN 0.344 nan 8.270 nan 0.000 0.421 118 A N 0.253 123.074 122.820 0.002 0.000 2.346 118 A HA 0.319 4.639 4.320 -0.000 0.000 0.242 118 A C 0.675 178.261 177.584 0.003 0.000 1.323 118 A CA 0.518 52.556 52.037 0.003 0.000 0.940 118 A CB -1.155 17.847 19.000 0.003 0.000 0.943 118 A HN 0.676 nan 8.150 nan 0.000 0.501 119 G N -0.027 108.775 108.800 0.003 0.000 2.193 119 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 119 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 119 G C -0.177 174.726 174.900 0.005 0.000 0.628 119 G CA 0.824 45.926 45.100 0.004 0.000 1.056 119 G HN 0.581 nan 8.290 nan 0.000 0.328 120 L N 0.800 122.028 121.223 0.008 0.000 2.235 120 L HA 0.983 5.323 4.340 -0.000 0.000 0.260 120 L C 0.821 177.700 176.870 0.015 0.000 1.025 120 L CA -0.876 53.970 54.840 0.010 0.000 0.836 120 L CB 2.204 44.270 42.059 0.012 0.000 1.395 120 L HN 0.575 nan 8.230 nan 0.000 0.443 121 G N -1.120 107.691 108.800 0.018 0.000 2.701 121 G HA2 0.685 4.644 3.960 -0.000 0.000 0.300 121 G HA3 0.685 4.644 3.960 -0.000 0.000 0.300 121 G C -1.201 173.723 174.900 0.041 0.000 1.410 121 G CA -0.289 44.829 45.100 0.029 0.000 1.014 121 G HN 0.852 nan 8.290 nan 0.000 0.509 122 G N -0.036 108.809 108.800 0.075 0.000 2.649 122 G HA2 0.551 4.511 3.960 -0.000 0.000 0.290 122 G HA3 0.551 4.511 3.960 -0.000 0.000 0.290 122 G C -1.190 173.833 174.900 0.206 0.000 1.426 122 G CA -0.726 44.443 45.100 0.115 0.000 0.794 122 G HN 0.684 nan 8.290 nan 0.000 0.483 123 E N 0.917 121.292 120.200 0.291 0.000 2.166 123 E HA 0.187 4.537 4.350 -0.000 0.000 0.279 123 E C 0.281 176.932 176.600 0.085 0.000 1.095 123 E CA -0.646 55.909 56.400 0.258 0.000 0.888 123 E CB 0.243 30.134 29.700 0.318 0.000 1.041 123 E HN 0.213 nan 8.360 nan 0.000 0.414 124 I N 5.856 126.454 120.570 0.046 0.000 2.752 124 I HA -0.103 4.067 4.170 -0.000 0.000 0.287 124 I C 1.274 177.399 176.117 0.015 0.000 1.188 124 I CA 0.493 61.831 61.300 0.064 0.000 1.427 124 I CB 0.098 38.166 38.000 0.113 0.000 1.365 124 I HN 0.762 nan 8.210 nan 0.000 0.585 125 I N 4.133 124.726 120.570 0.038 0.000 3.744 125 I HA 0.096 4.266 4.170 -0.000 0.000 0.240 125 I C 0.331 176.420 176.117 -0.046 0.000 1.096 125 I CA 0.645 61.939 61.300 -0.009 0.000 1.558 125 I CB 0.578 38.582 38.000 0.005 0.000 1.531 125 I HN 0.686 nan 8.210 nan 0.000 0.459 126 C N -0.724 118.584 119.300 0.013 0.000 2.782 126 C HA 0.545 5.005 4.460 -0.000 0.000 0.328 126 C C -1.000 174.100 174.990 0.183 0.000 1.145 126 C CA -0.966 58.039 59.018 -0.022 0.000 1.358 126 C CB 0.454 28.168 27.740 -0.043 0.000 1.841 126 C HN 0.293 nan 8.230 nan 0.000 0.477 127 Y N 2.570 122.833 120.300 -0.062 0.000 2.535 127 Y HA 0.464 5.014 4.550 -0.000 0.000 0.349 127 Y C 0.504 176.341 175.900 -0.105 0.000 0.992 127 Y CA -1.099 56.964 58.100 -0.061 0.000 1.248 127 Y CB 0.275 38.709 38.460 -0.044 0.000 1.124 127 Y HN 0.633 nan 8.280 nan 0.000 0.520 128 V N 3.400 123.318 119.914 0.006 0.000 2.461 128 V HA 0.683 4.803 4.120 -0.000 0.000 0.275 128 V C 0.629 176.610 176.094 -0.188 0.000 1.047 128 V CA -0.876 61.287 62.300 -0.228 0.000 0.955 128 V CB 0.444 31.987 31.823 -0.466 0.000 0.988 128 V HN 0.819 nan 8.190 nan 0.000 0.471 129 A N 0.000 122.705 122.820 -0.192 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486