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 3lbz_1_B DATA FIRST_RESID 7 DATA SEQUENCE SQIQFTRHAS DVLLNLNRLR SRDILTDVVI VVSREQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK RNLSVINLDP EINPEGFNIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK AS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.611 174.600 0.018 0.000 1.055 7 S CA 0.000 58.207 58.200 0.011 0.000 1.107 7 S CB 0.000 63.206 63.200 0.010 0.000 0.593 8 Q N 1.804 121.618 119.800 0.023 0.000 2.361 8 Q HA 0.311 4.657 4.340 0.011 0.000 0.276 8 Q C -0.100 175.935 176.000 0.057 0.000 1.022 8 Q CA 0.381 56.207 55.803 0.039 0.000 0.898 8 Q CB 0.358 29.116 28.738 0.034 0.000 1.246 8 Q HN 0.531 nan 8.270 nan 0.000 0.410 9 I N 2.175 122.797 120.570 0.087 0.000 2.754 9 I HA -0.098 4.079 4.170 0.011 0.000 0.285 9 I C 0.306 176.537 176.117 0.190 0.000 1.166 9 I CA 0.495 61.854 61.300 0.097 0.000 1.417 9 I CB 0.268 38.337 38.000 0.115 0.000 1.382 9 I HN 0.446 nan 8.210 nan 0.000 0.588 10 Q N 5.306 125.190 119.800 0.139 0.000 2.325 10 Q HA 0.432 4.779 4.340 0.011 0.000 0.270 10 Q C -1.517 174.628 176.000 0.242 0.000 1.020 10 Q CA -0.591 55.331 55.803 0.198 0.000 0.785 10 Q CB 2.058 30.850 28.738 0.089 0.000 1.259 10 Q HN 0.375 nan 8.270 nan 0.000 0.452 11 F N 1.647 121.591 119.950 -0.010 0.000 2.303 11 F HA 0.140 4.670 4.527 0.006 0.000 0.368 11 F C 1.604 177.429 175.800 0.042 0.000 1.105 11 F CA -0.802 57.206 58.000 0.013 0.000 1.153 11 F CB 1.002 40.009 39.000 0.011 0.000 1.362 11 F HN 0.570 nan 8.300 nan 0.000 0.511 12 T N -0.980 113.672 114.554 0.164 0.000 2.977 12 T HA -0.146 4.211 4.350 0.011 0.000 0.271 12 T C 1.708 176.473 174.700 0.107 0.000 1.105 12 T CA 1.212 63.377 62.100 0.107 0.000 1.116 12 T CB -0.134 68.763 68.868 0.048 0.000 0.878 12 T HN 0.519 nan 8.240 nan 0.000 0.509 13 R N -0.870 119.717 120.500 0.146 0.000 2.334 13 R HA 0.258 4.605 4.340 0.011 0.000 0.212 13 R C 2.294 178.670 176.300 0.126 0.000 0.897 13 R CA 0.045 56.210 56.100 0.109 0.000 1.056 13 R CB -0.276 30.078 30.300 0.090 0.000 1.046 13 R HN 0.578 nan 8.270 nan 0.000 0.513 14 H N 0.692 119.821 119.070 0.098 0.000 2.352 14 H HA -0.093 4.468 4.556 0.008 0.000 0.299 14 H C 1.669 176.992 175.328 -0.009 0.000 1.097 14 H CA 1.837 57.908 56.048 0.039 0.000 1.311 14 H CB 0.355 30.115 29.762 -0.004 0.000 1.377 14 H HN 0.254 nan 8.280 nan 0.000 0.504 15 A N 0.536 123.284 122.820 -0.119 0.000 1.898 15 A HA -0.164 4.162 4.320 0.011 0.000 0.216 15 A C 2.717 180.194 177.584 -0.179 0.000 1.181 15 A CA 1.980 53.908 52.037 -0.181 0.000 0.620 15 A CB -0.783 18.175 19.000 -0.070 0.000 0.819 15 A HN 0.633 nan 8.150 nan 0.000 0.442 16 S N -0.537 115.098 115.700 -0.108 0.000 2.489 16 S HA -0.084 4.393 4.470 0.011 0.000 0.228 16 S C 1.167 175.710 174.600 -0.096 0.000 0.995 16 S CA 1.097 59.240 58.200 -0.095 0.000 0.934 16 S CB -0.296 62.871 63.200 -0.056 0.000 0.771 16 S HN 0.456 nan 8.310 nan 0.000 0.522 17 D N 1.820 122.154 120.400 -0.109 0.000 2.123 17 D HA 0.005 4.652 4.640 0.011 0.000 0.200 17 D C 2.112 178.330 176.300 -0.137 0.000 0.976 17 D CA 0.849 54.794 54.000 -0.092 0.000 0.831 17 D CB -0.508 40.259 40.800 -0.056 0.000 0.974 17 D HN 0.298 nan 8.370 nan 0.000 0.469 18 V N 1.066 120.833 119.914 -0.246 0.000 2.255 18 V HA -0.231 3.896 4.120 0.011 0.000 0.247 18 V C 2.555 178.555 176.094 -0.158 0.000 1.051 18 V CA 1.154 63.314 62.300 -0.235 0.000 1.018 18 V CB -0.460 31.160 31.823 -0.339 0.000 0.641 18 V HN 0.132 nan 8.190 nan 0.000 0.445 19 L N -0.592 120.536 121.223 -0.159 0.000 2.013 19 L HA -0.202 4.145 4.340 0.011 0.000 0.212 19 L C 2.251 179.088 176.870 -0.056 0.000 1.073 19 L CA 2.045 56.810 54.840 -0.125 0.000 0.753 19 L CB -0.617 41.355 42.059 -0.147 0.000 0.890 19 L HN 0.322 nan 8.230 nan 0.000 0.432 20 L N -0.299 120.892 121.223 -0.053 0.000 2.017 20 L HA -0.230 4.117 4.340 0.011 0.000 0.208 20 L C 2.209 179.073 176.870 -0.011 0.000 1.073 20 L CA 1.820 56.647 54.840 -0.021 0.000 0.745 20 L CB -0.997 41.046 42.059 -0.028 0.000 0.894 20 L HN 0.357 nan 8.230 nan 0.000 0.432 21 N N -0.402 118.279 118.700 -0.031 0.000 2.166 21 N HA -0.150 4.597 4.740 0.011 0.000 0.186 21 N C 1.913 177.412 175.510 -0.018 0.000 1.019 21 N CA 1.545 54.579 53.050 -0.026 0.000 0.856 21 N CB -0.410 38.052 38.487 -0.042 0.000 0.993 21 N HN 0.382 nan 8.380 nan 0.000 0.426 22 L N 0.819 122.027 121.223 -0.025 0.000 2.042 22 L HA -0.161 4.186 4.340 0.011 0.000 0.210 22 L C 2.170 179.146 176.870 0.177 0.000 1.076 22 L CA 1.069 55.912 54.840 0.006 0.000 0.749 22 L CB -0.477 41.560 42.059 -0.036 0.000 0.893 22 L HN 0.314 nan 8.230 nan 0.000 0.432 23 N N 0.062 118.890 118.700 0.212 0.000 2.188 23 N HA -0.175 4.572 4.740 0.011 0.000 0.184 23 N C 2.025 177.541 175.510 0.010 0.000 1.018 23 N CA 0.842 53.971 53.050 0.133 0.000 0.858 23 N CB 0.158 38.717 38.487 0.119 0.000 0.989 23 N HN 0.314 nan 8.380 nan 0.000 0.426 24 R N 0.704 121.215 120.500 0.018 0.000 2.073 24 R HA -0.077 4.270 4.340 0.011 0.000 0.234 24 R C 2.433 178.740 176.300 0.013 0.000 1.134 24 R CA 0.828 56.930 56.100 0.003 0.000 0.952 24 R CB -0.522 29.779 30.300 0.001 0.000 0.850 24 R HN 0.276 nan 8.270 nan 0.000 0.433 25 L N 0.477 121.718 121.223 0.031 0.000 1.997 25 L HA -0.273 4.074 4.340 0.011 0.000 0.216 25 L C 2.903 179.844 176.870 0.119 0.000 1.074 25 L CA 1.713 56.596 54.840 0.072 0.000 0.763 25 L CB -0.534 41.554 42.059 0.049 0.000 0.890 25 L HN 0.254 nan 8.230 nan 0.000 0.434 26 R N 0.227 120.807 120.500 0.133 0.000 2.081 26 R HA -0.170 4.176 4.340 0.011 0.000 0.235 26 R C 2.525 178.771 176.300 -0.091 0.000 1.131 26 R CA 1.839 57.934 56.100 -0.007 0.000 0.960 26 R CB -0.163 29.920 30.300 -0.362 0.000 0.856 26 R HN 0.483 nan 8.270 nan 0.000 0.436 27 S N -0.398 115.253 115.700 -0.081 0.000 2.481 27 S HA -0.042 4.435 4.470 0.011 0.000 0.231 27 S C 1.648 176.227 174.600 -0.036 0.000 0.996 27 S CA 0.540 58.701 58.200 -0.065 0.000 0.942 27 S CB -0.025 63.145 63.200 -0.051 0.000 0.768 27 S HN 0.361 nan 8.310 nan 0.000 0.520 28 R N 0.598 121.087 120.500 -0.019 0.000 2.334 28 R HA 0.206 4.553 4.340 0.011 0.000 0.216 28 R C -0.213 176.081 176.300 -0.009 0.000 0.905 28 R CA 0.446 56.540 56.100 -0.009 0.000 1.064 28 R CB -0.104 30.196 30.300 0.000 0.000 1.046 28 R HN 0.310 nan 8.270 nan 0.000 0.508 29 D N 0.487 120.876 120.400 -0.019 0.000 2.772 29 D HA -0.184 4.463 4.640 0.011 0.000 0.233 29 D C -1.062 175.235 176.300 -0.005 0.000 1.143 29 D CA 0.659 54.639 54.000 -0.032 0.000 0.700 29 D CB -0.836 39.942 40.800 -0.036 0.000 1.076 29 D HN 0.244 nan 8.370 nan 0.000 0.430 30 I N 0.737 121.332 120.570 0.042 0.000 2.315 30 I HA 0.214 4.391 4.170 0.011 0.000 0.291 30 I C 1.587 177.789 176.117 0.143 0.000 1.006 30 I CA -0.640 60.698 61.300 0.064 0.000 1.265 30 I CB 0.941 38.974 38.000 0.055 0.000 1.387 30 I HN 0.154 nan 8.210 nan 0.000 0.475 31 L N 3.505 124.781 121.223 0.087 0.000 4.813 31 L HA -0.218 4.128 4.340 0.011 0.000 0.434 31 L C 0.712 177.627 176.870 0.075 0.000 1.106 31 L CA 0.509 55.413 54.840 0.106 0.000 0.991 31 L CB -2.229 39.911 42.059 0.136 0.000 2.005 31 L HN 0.832 nan 8.230 nan 0.000 0.817 32 T N -1.741 112.749 114.554 -0.107 0.000 2.933 32 T HA 0.254 4.611 4.350 0.011 0.000 0.306 32 T C 0.735 175.347 174.700 -0.147 0.000 1.045 32 T CA 0.321 62.208 62.100 -0.356 0.000 1.143 32 T CB 1.017 69.675 68.868 -0.351 0.000 1.003 32 T HN 0.386 nan 8.240 nan 0.000 0.540 33 D N 0.373 120.692 120.400 -0.136 0.000 2.556 33 D HA 0.289 4.935 4.640 0.011 0.000 0.237 33 D C -0.170 176.092 176.300 -0.064 0.000 1.296 33 D CA -0.365 53.589 54.000 -0.076 0.000 0.807 33 D CB 0.034 40.796 40.800 -0.064 0.000 1.084 33 D HN 0.501 nan 8.370 nan 0.000 0.510 34 V N 0.231 120.109 119.914 -0.060 0.000 2.969 34 V HA 0.480 4.607 4.120 0.011 0.000 0.304 34 V C -1.631 174.484 176.094 0.036 0.000 1.192 34 V CA -0.785 61.523 62.300 0.013 0.000 0.962 34 V CB 2.532 34.379 31.823 0.041 0.000 1.045 34 V HN -0.046 nan 8.190 nan 0.000 0.428 35 V N 6.747 126.706 119.914 0.074 0.000 2.384 35 V HA 0.527 4.654 4.120 0.011 0.000 0.287 35 V C -0.234 175.943 176.094 0.139 0.000 1.020 35 V CA -0.650 61.701 62.300 0.085 0.000 0.850 35 V CB 1.545 33.393 31.823 0.041 0.000 0.987 35 V HN 0.607 nan 8.190 nan 0.000 0.436 36 I N 5.577 126.272 120.570 0.209 0.000 2.342 36 I HA 0.309 4.485 4.170 0.011 0.000 0.291 36 I C 0.103 176.334 176.117 0.191 0.000 1.010 36 I CA -0.231 61.205 61.300 0.227 0.000 1.308 36 I CB 1.494 39.656 38.000 0.270 0.000 1.400 36 I HN 0.247 nan 8.210 nan 0.000 0.488 37 V N 7.636 127.610 119.914 0.100 0.000 2.370 37 V HA 0.324 4.451 4.120 0.011 0.000 0.279 37 V C 0.149 176.268 176.094 0.042 0.000 1.029 37 V CA -0.602 61.733 62.300 0.057 0.000 0.870 37 V CB 1.940 33.778 31.823 0.025 0.000 0.984 37 V HN 0.432 nan 8.190 nan 0.000 0.451 38 V N 5.104 125.069 119.914 0.086 0.000 2.284 38 V HA 0.334 4.461 4.120 0.011 0.000 0.274 38 V C 0.864 176.991 176.094 0.055 0.000 1.023 38 V CA 0.430 62.772 62.300 0.070 0.000 0.808 38 V CB 0.210 32.104 31.823 0.120 0.000 1.035 38 V HN 1.196 nan 8.190 nan 0.000 0.445 39 S N 4.294 120.004 115.700 0.016 0.000 4.157 39 S HA -0.466 4.011 4.470 0.011 0.000 0.538 39 S C 1.429 176.028 174.600 -0.002 0.000 1.644 39 S CA 2.281 60.483 58.200 0.004 0.000 4.016 39 S CB -0.887 62.315 63.200 0.004 0.000 1.288 39 S HN 0.662 nan 8.310 nan 0.000 0.454 40 R N 1.794 122.292 120.500 -0.003 0.000 2.250 40 R HA 0.389 4.736 4.340 0.011 0.000 0.194 40 R C 0.594 176.857 176.300 -0.061 0.000 0.927 40 R CA 0.280 56.366 56.100 -0.024 0.000 1.052 40 R CB 0.250 30.539 30.300 -0.018 0.000 1.055 40 R HN 0.592 nan 8.270 nan 0.000 0.537 41 E N 1.410 121.568 120.200 -0.070 0.000 2.283 41 E HA 0.165 4.522 4.350 0.011 0.000 0.271 41 E C -0.645 175.710 176.600 -0.408 0.000 1.031 41 E CA -0.119 56.141 56.400 -0.235 0.000 0.868 41 E CB 1.463 31.037 29.700 -0.211 0.000 1.094 41 E HN 0.069 nan 8.360 nan 0.000 0.401 42 Q N 1.465 120.884 119.800 -0.635 0.000 2.365 42 Q HA 0.491 4.838 4.340 0.011 0.000 0.269 42 Q C -1.362 174.158 176.000 -0.801 0.000 1.061 42 Q CA -0.598 54.909 55.803 -0.493 0.000 0.816 42 Q CB 1.681 30.280 28.738 -0.230 0.000 1.325 42 Q HN 0.329 nan 8.270 nan 0.000 0.446 43 F N 0.537 120.536 119.950 0.081 0.000 2.562 43 F HA 0.449 4.984 4.527 0.013 0.000 0.319 43 F C -0.137 175.710 175.800 0.078 0.000 1.154 43 F CA -0.920 57.156 58.000 0.128 0.000 0.931 43 F CB 1.382 40.580 39.000 0.329 0.000 1.198 43 F HN 0.180 nan 8.300 nan 0.000 0.444 44 R N 2.210 122.799 120.500 0.149 0.000 2.340 44 R HA 0.838 5.184 4.340 0.011 0.000 0.300 44 R C -0.299 175.999 176.300 -0.004 0.000 1.069 44 R CA -0.407 55.715 56.100 0.036 0.000 0.984 44 R CB 1.304 31.583 30.300 -0.034 0.000 1.003 44 R HN 0.832 nan 8.270 nan 0.000 0.459 45 A N 2.305 125.090 122.820 -0.058 0.000 2.533 45 A HA 0.487 4.814 4.320 0.011 0.000 0.293 45 A C -1.386 176.036 177.584 -0.270 0.000 1.228 45 A CA -0.841 51.147 52.037 -0.082 0.000 0.689 45 A CB 1.360 20.431 19.000 0.118 0.000 1.303 45 A HN 0.720 nan 8.150 nan 0.000 0.444 46 H N 0.808 119.945 119.070 0.111 0.000 2.476 46 H HA 0.290 4.853 4.556 0.012 0.000 0.328 46 H C 0.153 175.404 175.328 -0.129 0.000 1.073 46 H CA -0.436 55.608 56.048 -0.006 0.000 1.229 46 H CB 1.745 31.530 29.762 0.038 0.000 1.432 46 H HN 0.717 nan 8.280 nan 0.000 0.477 47 K N 0.934 121.207 120.400 -0.212 0.000 2.103 47 K HA -0.145 4.182 4.320 0.011 0.000 0.207 47 K C 1.868 178.291 176.600 -0.296 0.000 1.048 47 K CA 2.079 58.050 56.287 -0.527 0.000 0.930 47 K CB -0.028 31.877 32.500 -0.992 0.000 0.716 47 K HN 0.619 nan 8.250 nan 0.000 0.444 48 T N -0.775 113.686 114.554 -0.155 0.000 2.867 48 T HA -0.082 4.275 4.350 0.011 0.000 0.268 48 T C 2.101 176.764 174.700 -0.061 0.000 1.057 48 T CA 1.033 63.088 62.100 -0.075 0.000 1.136 48 T CB -0.524 68.308 68.868 -0.060 0.000 0.874 48 T HN -0.071 nan 8.240 nan 0.000 0.466 49 V N 1.879 121.742 119.914 -0.086 0.000 2.307 49 V HA -0.051 4.075 4.120 0.011 0.000 0.245 49 V C 2.772 178.784 176.094 -0.138 0.000 1.045 49 V CA 1.364 63.554 62.300 -0.183 0.000 1.024 49 V CB -0.838 30.779 31.823 -0.344 0.000 0.651 49 V HN 0.440 nan 8.190 nan 0.000 0.449 50 L N -0.804 120.357 121.223 -0.103 0.000 2.021 50 L HA -0.315 4.031 4.340 0.011 0.000 0.215 50 L C 2.578 179.537 176.870 0.149 0.000 1.074 50 L CA 2.125 56.920 54.840 -0.076 0.000 0.760 50 L CB -0.626 41.224 42.059 -0.349 0.000 0.889 50 L HN 0.339 nan 8.230 nan 0.000 0.433 51 M N -0.866 118.846 119.600 0.186 0.000 2.229 51 M HA -0.131 4.355 4.480 0.011 0.000 0.264 51 M C 2.418 178.858 176.300 0.233 0.000 1.063 51 M CA 1.660 57.143 55.300 0.305 0.000 1.114 51 M CB -0.482 32.291 32.600 0.288 0.000 1.387 51 M HN 0.307 nan 8.290 nan 0.000 0.420 52 A N -0.824 122.059 122.820 0.105 0.000 2.014 52 A HA -0.100 4.226 4.320 0.011 0.000 0.218 52 A C 2.105 179.709 177.584 0.033 0.000 1.163 52 A CA 1.120 53.182 52.037 0.041 0.000 0.652 52 A CB -0.743 18.240 19.000 -0.029 0.000 0.808 52 A HN 0.602 nan 8.150 nan 0.000 0.449 53 C N -1.095 118.233 119.300 0.048 0.000 2.674 53 C HA 0.380 4.846 4.460 0.011 0.000 0.276 53 C C 1.319 176.403 174.990 0.157 0.000 1.300 53 C CA 0.493 59.556 59.018 0.076 0.000 1.732 53 C CB -0.622 27.135 27.740 0.028 0.000 2.076 53 C HN 0.524 nan 8.230 nan 0.000 0.548 54 S N -0.320 115.507 115.700 0.212 0.000 2.571 54 S HA 0.529 5.005 4.470 0.011 0.000 0.284 54 S C 0.748 175.459 174.600 0.185 0.000 1.128 54 S CA 0.341 58.669 58.200 0.213 0.000 0.970 54 S CB 1.394 64.793 63.200 0.332 0.000 1.039 54 S HN 0.372 nan 8.310 nan 0.000 0.485 55 G N 3.000 111.854 108.800 0.090 0.000 2.448 55 G HA2 -0.091 3.876 3.960 0.011 0.000 0.219 55 G HA3 -0.091 3.876 3.960 0.011 0.000 0.219 55 G C 1.122 176.067 174.900 0.074 0.000 1.127 55 G CA 0.974 46.128 45.100 0.090 0.000 0.766 55 G HN 0.689 nan 8.290 nan 0.000 0.552 56 L N -0.351 120.828 121.223 -0.072 0.000 2.005 56 L HA 0.208 4.555 4.340 0.011 0.000 0.207 56 L C 2.582 179.322 176.870 -0.217 0.000 1.072 56 L CA 1.558 56.243 54.840 -0.258 0.000 0.744 56 L CB -0.591 41.115 42.059 -0.588 0.000 0.895 56 L HN 0.245 nan 8.230 nan 0.000 0.433 57 F N -1.839 118.108 119.950 -0.005 0.000 2.161 57 F HA -0.291 4.242 4.527 0.009 0.000 0.300 57 F C 2.381 178.270 175.800 0.149 0.000 1.089 57 F CA 1.620 59.655 58.000 0.058 0.000 1.282 57 F CB -0.592 38.547 39.000 0.232 0.000 1.010 57 F HN 0.210 nan 8.300 nan 0.000 0.485 58 Y N 0.870 121.313 120.300 0.237 0.000 2.097 58 Y HA -0.296 4.263 4.550 0.016 0.000 0.282 58 Y C 2.548 178.515 175.900 0.113 0.000 1.152 58 Y CA 1.869 60.075 58.100 0.178 0.000 1.136 58 Y CB -0.769 37.754 38.460 0.105 0.000 0.975 58 Y HN -0.096 nan 8.280 nan 0.000 0.498 59 S N 0.592 116.311 115.700 0.031 0.000 2.368 59 S HA -0.182 4.294 4.470 0.011 0.000 0.225 59 S C 2.070 176.580 174.600 -0.151 0.000 1.030 59 S CA 1.651 59.805 58.200 -0.076 0.000 0.999 59 S CB -0.530 62.655 63.200 -0.025 0.000 0.844 59 S HN 0.493 nan 8.310 nan 0.000 0.459 60 I N 0.150 120.604 120.570 -0.193 0.000 2.142 60 I HA -0.171 4.005 4.170 0.011 0.000 0.240 60 I C 1.358 177.288 176.117 -0.311 0.000 1.078 60 I CA 1.528 62.633 61.300 -0.324 0.000 1.343 60 I CB -0.306 37.376 38.000 -0.529 0.000 1.046 60 I HN 0.230 nan 8.210 nan 0.000 0.405 61 F N -0.578 119.361 119.950 -0.018 0.000 2.731 61 F HA 0.032 4.565 4.527 0.010 0.000 0.304 61 F C 1.955 177.681 175.800 -0.123 0.000 1.133 61 F CA 0.135 58.112 58.000 -0.037 0.000 1.380 61 F CB 0.055 39.056 39.000 0.002 0.000 1.079 61 F HN -0.095 nan 8.300 nan 0.000 0.550 62 T N -1.428 113.082 114.554 -0.074 0.000 3.054 62 T HA -0.012 4.345 4.350 0.011 0.000 0.255 62 T C -0.131 174.512 174.700 -0.095 0.000 1.035 62 T CA -0.023 61.968 62.100 -0.182 0.000 0.941 62 T CB -0.264 68.272 68.868 -0.554 0.000 1.026 62 T HN -0.024 nan 8.240 nan 0.000 0.533 63 D N 1.133 121.495 120.400 -0.063 0.000 2.313 63 D HA 0.182 4.829 4.640 0.011 0.000 0.239 63 D C 1.323 177.617 176.300 -0.009 0.000 1.142 63 D CA -0.184 53.790 54.000 -0.044 0.000 0.847 63 D CB 1.095 41.859 40.800 -0.061 0.000 1.082 63 D HN -0.121 nan 8.370 nan 0.000 0.480 64 Q N 3.060 122.856 119.800 -0.006 0.000 2.112 64 Q HA -0.162 4.185 4.340 0.011 0.000 0.206 64 Q C 1.856 177.863 176.000 0.013 0.000 0.987 64 Q CA 0.953 56.760 55.803 0.007 0.000 0.858 64 Q CB -0.358 28.382 28.738 0.003 0.000 0.905 64 Q HN 0.700 nan 8.270 nan 0.000 0.420 65 L N 0.621 121.847 121.223 0.005 0.000 1.943 65 L HA -0.255 4.092 4.340 0.011 0.000 0.215 65 L C 1.791 178.671 176.870 0.017 0.000 1.074 65 L CA 1.802 56.646 54.840 0.007 0.000 0.759 65 L CB -0.101 41.956 42.059 -0.003 0.000 0.888 65 L HN 0.148 nan 8.230 nan 0.000 0.433 66 K N -0.884 119.520 120.400 0.008 0.000 2.459 66 K HA -0.081 4.246 4.320 0.011 0.000 0.193 66 K C 1.909 178.562 176.600 0.089 0.000 1.030 66 K CA 0.168 56.464 56.287 0.015 0.000 1.026 66 K CB -0.070 32.400 32.500 -0.050 0.000 0.809 66 K HN 0.244 nan 8.250 nan 0.000 0.504 67 R N 1.565 122.127 120.500 0.104 0.000 2.117 67 R HA -0.119 4.227 4.340 0.011 0.000 0.243 67 R C 0.841 177.252 176.300 0.185 0.000 1.143 67 R CA 1.540 57.750 56.100 0.184 0.000 0.968 67 R CB 0.025 30.386 30.300 0.102 0.000 0.863 67 R HN 0.191 nan 8.270 nan 0.000 0.444 68 N N 0.347 119.116 118.700 0.115 0.000 2.235 68 N HA 0.073 4.820 4.740 0.011 0.000 0.209 68 N C -0.425 175.139 175.510 0.090 0.000 1.122 68 N CA 0.080 53.181 53.050 0.085 0.000 0.845 68 N CB 0.462 38.980 38.487 0.051 0.000 1.004 68 N HN 0.158 nan 8.380 nan 0.000 0.499 69 L N 0.588 121.888 121.223 0.127 0.000 2.397 69 L HA 0.118 4.464 4.340 0.011 0.000 0.271 69 L C 1.351 178.299 176.870 0.130 0.000 1.148 69 L CA -0.068 54.839 54.840 0.112 0.000 0.825 69 L CB 0.842 42.965 42.059 0.105 0.000 1.117 69 L HN -0.044 nan 8.230 nan 0.000 0.456 70 S N 0.924 116.676 115.700 0.086 0.000 2.558 70 S HA 0.138 4.615 4.470 0.011 0.000 0.217 70 S C 0.207 174.860 174.600 0.089 0.000 0.975 70 S CA -0.081 58.163 58.200 0.074 0.000 0.912 70 S CB 0.181 63.404 63.200 0.039 0.000 0.776 70 S HN 0.355 nan 8.310 nan 0.000 0.526 71 V N 2.661 122.634 119.914 0.097 0.000 2.686 71 V HA 0.490 4.617 4.120 0.011 0.000 0.306 71 V C -1.108 175.048 176.094 0.104 0.000 1.065 71 V CA -0.705 61.649 62.300 0.090 0.000 0.894 71 V CB 1.997 33.852 31.823 0.052 0.000 1.004 71 V HN 0.124 nan 8.190 nan 0.000 0.424 72 I N 3.687 124.331 120.570 0.123 0.000 2.439 72 I HA 0.406 4.583 4.170 0.011 0.000 0.285 72 I C -0.242 175.925 176.117 0.083 0.000 1.021 72 I CA -0.649 60.715 61.300 0.107 0.000 1.091 72 I CB 1.968 40.063 38.000 0.158 0.000 1.242 72 I HN 0.593 nan 8.210 nan 0.000 0.439 73 N N 6.781 125.507 118.700 0.043 0.000 2.458 73 N HA 0.435 5.182 4.740 0.011 0.000 0.270 73 N C -0.395 175.128 175.510 0.022 0.000 1.102 73 N CA -0.234 52.832 53.050 0.026 0.000 0.967 73 N CB 1.840 40.334 38.487 0.012 0.000 1.078 73 N HN 0.437 nan 8.380 nan 0.000 0.471 74 L N 0.548 121.784 121.223 0.022 0.000 2.387 74 L HA 0.232 4.578 4.340 0.011 0.000 0.266 74 L C 0.759 177.645 176.870 0.027 0.000 1.059 74 L CA -1.057 53.820 54.840 0.061 0.000 0.801 74 L CB 0.606 42.710 42.059 0.076 0.000 1.223 74 L HN 0.408 nan 8.230 nan 0.000 0.456 75 D N 2.499 122.912 120.400 0.022 0.000 2.793 75 D HA -0.078 4.568 4.640 0.011 0.000 0.230 75 D C -1.661 174.561 176.300 -0.130 0.000 1.139 75 D CA -0.714 53.200 54.000 -0.143 0.000 0.838 75 D CB 0.830 41.369 40.800 -0.436 0.000 1.149 75 D HN 0.207 nan 8.370 nan 0.000 0.526 76 P HA -0.002 nan 4.420 nan 0.000 0.249 76 P C 0.443 177.706 177.300 -0.060 0.000 1.229 76 P CA 0.300 63.368 63.100 -0.054 0.000 0.788 76 P CB 0.441 32.120 31.700 -0.034 0.000 1.072 77 E N -0.316 119.825 120.200 -0.099 0.000 2.481 77 E HA 0.050 4.406 4.350 0.011 0.000 0.195 77 E C 0.934 177.474 176.600 -0.100 0.000 1.047 77 E CA 0.007 56.350 56.400 -0.094 0.000 0.867 77 E CB 0.003 29.635 29.700 -0.113 0.000 0.858 77 E HN 0.260 nan 8.360 nan 0.000 0.513 78 I N 4.040 124.532 120.570 -0.130 0.000 2.710 78 I HA -0.084 4.093 4.170 0.011 0.000 0.286 78 I C 0.899 177.020 176.117 0.007 0.000 1.181 78 I CA -0.202 61.048 61.300 -0.084 0.000 1.430 78 I CB -0.161 37.797 38.000 -0.069 0.000 1.367 78 I HN 0.052 nan 8.210 nan 0.000 0.577 79 N N 8.388 127.110 118.700 0.038 0.000 2.529 79 N HA 0.231 4.978 4.740 0.011 0.000 0.278 79 N C -2.432 173.162 175.510 0.141 0.000 1.146 79 N CA -1.409 51.685 53.050 0.074 0.000 0.980 79 N CB 1.355 39.875 38.487 0.056 0.000 1.124 79 N HN 0.237 nan 8.380 nan 0.000 0.458 80 P HA -0.073 nan 4.420 nan 0.000 0.222 80 P C 1.166 178.645 177.300 0.298 0.000 1.153 80 P CA 0.843 64.142 63.100 0.331 0.000 0.798 80 P CB 0.316 32.248 31.700 0.387 0.000 0.796 81 E N 0.630 120.943 120.200 0.189 0.000 2.028 81 E HA -0.132 4.225 4.350 0.011 0.000 0.191 81 E C 2.155 178.802 176.600 0.079 0.000 0.988 81 E CA 1.671 58.150 56.400 0.131 0.000 0.799 81 E CB -1.133 28.620 29.700 0.088 0.000 0.755 81 E HN 0.120 nan 8.360 nan 0.000 0.447 82 G N 0.622 109.466 108.800 0.072 0.000 2.469 82 G HA2 -0.313 3.654 3.960 0.011 0.000 0.219 82 G HA3 -0.313 3.654 3.960 0.011 0.000 0.219 82 G C 1.442 176.358 174.900 0.026 0.000 1.150 82 G CA 0.923 46.047 45.100 0.039 0.000 0.763 82 G HN 0.398 nan 8.290 nan 0.000 0.561 83 F N 1.831 121.744 119.950 -0.062 0.000 2.146 83 F HA -0.037 4.498 4.527 0.013 0.000 0.298 83 F C 2.344 177.991 175.800 -0.255 0.000 1.096 83 F CA 1.587 59.495 58.000 -0.153 0.000 1.275 83 F CB -0.282 38.560 39.000 -0.263 0.000 1.008 83 F HN 0.175 nan 8.300 nan 0.000 0.480 84 N N 0.887 119.436 118.700 -0.251 0.000 2.120 84 N HA -0.184 4.563 4.740 0.011 0.000 0.188 84 N C 1.868 177.280 175.510 -0.165 0.000 1.024 84 N CA 1.889 54.810 53.050 -0.216 0.000 0.852 84 N CB -0.405 38.153 38.487 0.119 0.000 1.003 84 N HN 0.429 nan 8.380 nan 0.000 0.424 85 I N 0.129 120.639 120.570 -0.100 0.000 2.208 85 I HA -0.281 3.896 4.170 0.011 0.000 0.245 85 I C 1.959 178.037 176.117 -0.065 0.000 1.097 85 I CA 0.922 62.186 61.300 -0.059 0.000 1.363 85 I CB -0.190 37.780 38.000 -0.050 0.000 1.051 85 I HN 0.186 nan 8.210 nan 0.000 0.413 86 L N -0.496 120.631 121.223 -0.161 0.000 2.109 86 L HA -0.192 4.155 4.340 0.011 0.000 0.207 86 L C 2.493 179.286 176.870 -0.128 0.000 1.086 86 L CA 0.699 55.469 54.840 -0.117 0.000 0.760 86 L CB -0.440 41.520 42.059 -0.164 0.000 0.910 86 L HN 0.265 nan 8.230 nan 0.000 0.437 87 L N 0.092 121.066 121.223 -0.416 0.000 2.017 87 L HA -0.228 4.119 4.340 0.011 0.000 0.208 87 L C 2.022 178.911 176.870 0.031 0.000 1.073 87 L CA 1.911 56.600 54.840 -0.251 0.000 0.745 87 L CB -0.619 41.178 42.059 -0.438 0.000 0.894 87 L HN 0.188 nan 8.230 nan 0.000 0.432 88 D N -0.947 119.458 120.400 0.009 0.000 2.149 88 D HA -0.257 4.389 4.640 0.011 0.000 0.198 88 D C 1.999 178.368 176.300 0.115 0.000 0.990 88 D CA 1.574 55.618 54.000 0.073 0.000 0.839 88 D CB -0.370 40.459 40.800 0.048 0.000 0.948 88 D HN 0.447 nan 8.370 nan 0.000 0.460 89 F N 1.084 121.023 119.950 -0.018 0.000 2.102 89 F HA -0.156 4.374 4.527 0.006 0.000 0.298 89 F C 2.265 178.059 175.800 -0.010 0.000 1.105 89 F CA 1.247 59.237 58.000 -0.017 0.000 1.239 89 F CB -0.361 38.615 39.000 -0.041 0.000 0.991 89 F HN -0.166 nan 8.300 nan 0.000 0.474 90 M N -1.138 118.346 119.600 -0.193 0.000 2.144 90 M HA -0.290 4.196 4.480 0.011 0.000 0.260 90 M C 1.782 177.823 176.300 -0.431 0.000 1.067 90 M CA 2.011 57.093 55.300 -0.362 0.000 1.095 90 M CB -0.687 31.815 32.600 -0.163 0.000 1.365 90 M HN 0.256 nan 8.290 nan 0.000 0.406 91 Y N -1.063 119.106 120.300 -0.218 0.000 2.510 91 Y HA -0.017 4.542 4.550 0.014 0.000 0.273 91 Y C 2.518 178.319 175.900 -0.165 0.000 1.119 91 Y CA 1.262 59.269 58.100 -0.154 0.000 1.286 91 Y CB 0.252 38.667 38.460 -0.073 0.000 1.061 91 Y HN 0.337 nan 8.280 nan 0.000 0.542 92 T N -6.709 107.805 114.554 -0.067 0.000 2.975 92 T HA 0.181 4.538 4.350 0.011 0.000 0.261 92 T C 0.937 175.562 174.700 -0.125 0.000 0.984 92 T CA 0.507 62.572 62.100 -0.057 0.000 0.911 92 T CB -0.046 68.825 68.868 0.005 0.000 1.127 92 T HN -0.015 nan 8.240 nan 0.000 0.514 93 S N 0.674 116.184 115.700 -0.318 0.000 3.261 93 S HA -0.150 4.327 4.470 0.011 0.000 0.287 93 S C 0.117 174.763 174.600 0.077 0.000 1.281 93 S CA 0.592 58.601 58.200 -0.319 0.000 1.053 93 S CB -1.244 61.858 63.200 -0.164 0.000 1.251 93 S HN 0.754 nan 8.310 nan 0.000 0.659 94 R N 0.141 120.737 120.500 0.161 0.000 2.437 94 R HA 0.615 4.961 4.340 0.011 0.000 0.310 94 R C -0.838 175.652 176.300 0.316 0.000 0.955 94 R CA -0.722 55.505 56.100 0.211 0.000 0.851 94 R CB 1.410 31.770 30.300 0.101 0.000 1.161 94 R HN 0.148 nan 8.270 nan 0.000 0.446 95 L N 3.548 124.901 121.223 0.217 0.000 2.295 95 L HA 0.301 4.648 4.340 0.011 0.000 0.281 95 L C -0.397 176.471 176.870 -0.003 0.000 1.018 95 L CA -0.537 54.338 54.840 0.059 0.000 0.841 95 L CB 1.163 43.125 42.059 -0.160 0.000 1.218 95 L HN 0.447 nan 8.230 nan 0.000 0.424 96 N N 5.269 123.967 118.700 -0.004 0.000 2.892 96 N HA 0.100 4.846 4.740 0.011 0.000 0.300 96 N C -0.995 174.462 175.510 -0.088 0.000 1.211 96 N CA 0.243 53.280 53.050 -0.023 0.000 1.158 96 N CB -0.344 38.142 38.487 -0.002 0.000 1.455 96 N HN 0.651 nan 8.380 nan 0.000 0.524 97 L N 2.364 123.500 121.223 -0.145 0.000 2.292 97 L HA 0.455 4.802 4.340 0.011 0.000 0.284 97 L C 0.498 177.196 176.870 -0.286 0.000 1.065 97 L CA -0.393 54.257 54.840 -0.318 0.000 0.806 97 L CB 0.751 42.507 42.059 -0.506 0.000 1.175 97 L HN 0.412 nan 8.230 nan 0.000 0.431 98 R N 0.651 120.974 120.500 -0.295 0.000 2.764 98 R HA 0.155 4.502 4.340 0.011 0.000 0.270 98 R C 0.025 176.324 176.300 -0.003 0.000 1.014 98 R CA -0.744 55.338 56.100 -0.030 0.000 0.904 98 R CB 1.448 31.758 30.300 0.017 0.000 1.236 98 R HN 0.556 nan 8.270 nan 0.000 0.466 99 E N -0.058 120.270 120.200 0.214 0.000 2.515 99 E HA -0.018 4.339 4.350 0.011 0.000 0.201 99 E C 1.070 177.720 176.600 0.084 0.000 1.071 99 E CA 1.151 57.673 56.400 0.203 0.000 0.880 99 E CB -0.069 29.748 29.700 0.195 0.000 0.828 99 E HN 0.773 nan 8.360 nan 0.000 0.540 100 G N 0.852 109.679 108.800 0.045 0.000 2.796 100 G HA2 -0.104 3.862 3.960 0.011 0.000 0.210 100 G HA3 -0.104 3.862 3.960 0.011 0.000 0.210 100 G C 1.052 175.952 174.900 0.000 0.000 1.146 100 G CA 0.318 45.433 45.100 0.024 0.000 0.779 100 G HN 0.451 nan 8.290 nan 0.000 0.535 101 N N -0.598 118.083 118.700 -0.032 0.000 2.143 101 N HA 0.119 4.866 4.740 0.011 0.000 0.222 101 N C 1.502 176.959 175.510 -0.088 0.000 1.264 101 N CA -0.429 52.591 53.050 -0.050 0.000 0.897 101 N CB -0.084 38.373 38.487 -0.051 0.000 1.092 101 N HN 0.069 nan 8.380 nan 0.000 0.516 102 I N 0.925 121.421 120.570 -0.123 0.000 2.208 102 I HA -0.159 4.018 4.170 0.011 0.000 0.245 102 I C 1.307 177.372 176.117 -0.087 0.000 1.097 102 I CA 1.374 62.566 61.300 -0.180 0.000 1.363 102 I CB -0.188 37.684 38.000 -0.214 0.000 1.051 102 I HN 0.120 nan 8.210 nan 0.000 0.413 103 M N 0.528 120.107 119.600 -0.034 0.000 2.132 103 M HA -0.097 4.389 4.480 0.011 0.000 0.263 103 M C 2.496 178.785 176.300 -0.018 0.000 1.065 103 M CA 1.717 57.008 55.300 -0.015 0.000 1.122 103 M CB -1.830 30.772 32.600 0.002 0.000 1.365 103 M HN 0.286 nan 8.290 nan 0.000 0.411 104 A N 0.148 122.957 122.820 -0.019 0.000 1.877 104 A HA -0.078 4.249 4.320 0.011 0.000 0.216 104 A C 2.488 180.064 177.584 -0.012 0.000 1.186 104 A CA 1.898 53.930 52.037 -0.008 0.000 0.620 104 A CB -1.010 17.991 19.000 0.001 0.000 0.822 104 A HN 0.284 nan 8.150 nan 0.000 0.443 105 V N -0.298 119.591 119.914 -0.043 0.000 2.358 105 V HA -0.289 3.838 4.120 0.011 0.000 0.246 105 V C 2.592 178.652 176.094 -0.055 0.000 1.047 105 V CA 2.214 64.477 62.300 -0.060 0.000 1.035 105 V CB -0.650 31.101 31.823 -0.120 0.000 0.658 105 V HN 0.694 nan 8.190 nan 0.000 0.452 106 M N -0.026 119.538 119.600 -0.061 0.000 2.159 106 M HA -0.167 4.320 4.480 0.011 0.000 0.263 106 M C 2.104 178.400 176.300 -0.008 0.000 1.063 106 M CA 2.184 57.457 55.300 -0.044 0.000 1.110 106 M CB -0.236 32.342 32.600 -0.038 0.000 1.374 106 M HN 0.355 nan 8.290 nan 0.000 0.411 107 A N -0.478 122.344 122.820 0.004 0.000 1.898 107 A HA -0.118 4.208 4.320 0.011 0.000 0.216 107 A C 2.026 179.651 177.584 0.068 0.000 1.181 107 A CA 2.087 54.139 52.037 0.025 0.000 0.620 107 A CB -1.161 17.845 19.000 0.009 0.000 0.819 107 A HN 0.562 nan 8.150 nan 0.000 0.442 108 T N 0.502 115.100 114.554 0.074 0.000 2.746 108 T HA -0.014 4.342 4.350 0.011 0.000 0.267 108 T C 2.204 176.995 174.700 0.152 0.000 1.039 108 T CA 1.504 63.697 62.100 0.154 0.000 1.142 108 T CB -0.454 68.496 68.868 0.137 0.000 0.866 108 T HN 0.574 nan 8.240 nan 0.000 0.444 109 A N 1.341 124.197 122.820 0.061 0.000 1.933 109 A HA -0.049 4.278 4.320 0.011 0.000 0.218 109 A C 2.338 179.942 177.584 0.034 0.000 1.175 109 A CA 1.481 53.533 52.037 0.026 0.000 0.628 109 A CB -0.705 18.271 19.000 -0.040 0.000 0.814 109 A HN 0.453 nan 8.150 nan 0.000 0.444 110 M N -2.297 117.331 119.600 0.047 0.000 2.067 110 M HA -0.139 4.348 4.480 0.011 0.000 0.260 110 M C 2.261 178.615 176.300 0.090 0.000 1.069 110 M CA 2.036 57.366 55.300 0.050 0.000 1.117 110 M CB -0.578 32.053 32.600 0.052 0.000 1.334 110 M HN 0.581 nan 8.290 nan 0.000 0.407 111 Y N 1.408 121.698 120.300 -0.018 0.000 2.114 111 Y HA -0.228 4.330 4.550 0.012 0.000 0.282 111 Y C 1.822 177.695 175.900 -0.044 0.000 1.165 111 Y CA 1.671 59.753 58.100 -0.030 0.000 1.148 111 Y CB -0.504 37.942 38.460 -0.024 0.000 0.972 111 Y HN 0.126 nan 8.280 nan 0.000 0.504 112 L N 0.356 121.484 121.223 -0.158 0.000 2.551 112 L HA -0.128 4.219 4.340 0.011 0.000 0.228 112 L C 0.473 177.260 176.870 -0.139 0.000 1.153 112 L CA 0.952 55.650 54.840 -0.238 0.000 0.851 112 L CB -0.650 41.408 42.059 -0.002 0.000 0.959 112 L HN 0.309 nan 8.230 nan 0.000 0.451 113 Q N -0.105 119.645 119.800 -0.083 0.000 2.459 113 Q HA -0.196 4.150 4.340 0.011 0.000 0.322 113 Q C -0.236 175.762 176.000 -0.004 0.000 1.427 113 Q CA 0.588 56.364 55.803 -0.044 0.000 0.861 113 Q CB -1.464 27.240 28.738 -0.057 0.000 1.137 113 Q HN 0.473 nan 8.270 nan 0.000 0.394 114 M N 0.467 120.073 119.600 0.010 0.000 2.480 114 M HA 0.130 4.616 4.480 0.011 0.000 0.320 114 M C 0.941 177.240 176.300 -0.002 0.000 1.141 114 M CA -0.354 54.972 55.300 0.043 0.000 1.102 114 M CB 0.918 33.560 32.600 0.069 0.000 1.249 114 M HN 0.094 nan 8.290 nan 0.000 0.446 115 E N 0.900 121.070 120.200 -0.049 0.000 2.118 115 E HA -0.190 4.167 4.350 0.011 0.000 0.195 115 E C 1.221 177.730 176.600 -0.152 0.000 0.992 115 E CA 2.112 58.435 56.400 -0.128 0.000 0.804 115 E CB 0.035 29.618 29.700 -0.195 0.000 0.741 115 E HN 0.673 nan 8.360 nan 0.000 0.458 116 H N -1.268 117.805 119.070 0.006 0.000 2.353 116 H HA -0.066 4.496 4.556 0.009 0.000 0.300 116 H C 2.107 177.407 175.328 -0.047 0.000 1.090 116 H CA 1.589 57.640 56.048 0.004 0.000 1.327 116 H CB -0.068 29.725 29.762 0.052 0.000 1.383 116 H HN 0.007 nan 8.280 nan 0.000 0.508 117 V N 0.084 119.998 119.914 -0.001 0.000 2.343 117 V HA -0.227 3.899 4.120 0.011 0.000 0.247 117 V C 2.340 178.367 176.094 -0.110 0.000 1.051 117 V CA 1.513 63.709 62.300 -0.172 0.000 1.036 117 V CB -0.447 31.195 31.823 -0.302 0.000 0.654 117 V HN 0.273 nan 8.190 nan 0.000 0.451 118 V N 0.025 119.898 119.914 -0.068 0.000 2.407 118 V HA -0.238 3.888 4.120 0.011 0.000 0.248 118 V C 2.278 178.354 176.094 -0.029 0.000 1.055 118 V CA 2.069 64.340 62.300 -0.048 0.000 1.049 118 V CB -0.669 31.131 31.823 -0.037 0.000 0.662 118 V HN 0.542 nan 8.190 nan 0.000 0.455 119 D N 0.044 120.430 120.400 -0.023 0.000 2.117 119 D HA -0.127 4.520 4.640 0.011 0.000 0.197 119 D C 2.313 178.623 176.300 0.017 0.000 0.987 119 D CA 1.868 55.868 54.000 -0.001 0.000 0.829 119 D CB -0.350 40.454 40.800 0.007 0.000 0.961 119 D HN 0.386 nan 8.370 nan 0.000 0.460 120 T N -0.129 114.432 114.554 0.012 0.000 2.867 120 T HA -0.120 4.237 4.350 0.011 0.000 0.268 120 T C 2.204 176.930 174.700 0.043 0.000 1.057 120 T CA 0.637 62.752 62.100 0.025 0.000 1.136 120 T CB -0.373 68.490 68.868 -0.009 0.000 0.874 120 T HN 0.222 nan 8.240 nan 0.000 0.466 121 C N 1.231 120.529 119.300 -0.003 0.000 2.440 121 C HA 0.034 4.501 4.460 0.011 0.000 0.278 121 C C 2.862 177.897 174.990 0.075 0.000 1.295 121 C CA 0.316 59.335 59.018 0.003 0.000 1.738 121 C CB -0.880 26.827 27.740 -0.055 0.000 1.987 121 C HN 0.543 nan 8.230 nan 0.000 0.492 122 R N 1.002 121.531 120.500 0.048 0.000 2.081 122 R HA -0.099 4.248 4.340 0.011 0.000 0.235 122 R C 2.277 178.619 176.300 0.071 0.000 1.131 122 R CA 1.112 57.244 56.100 0.054 0.000 0.960 122 R CB -0.225 30.091 30.300 0.027 0.000 0.856 122 R HN 0.586 nan 8.270 nan 0.000 0.436 123 K N 0.037 120.481 120.400 0.073 0.000 2.044 123 K HA -0.208 4.119 4.320 0.011 0.000 0.210 123 K C 1.936 178.591 176.600 0.091 0.000 1.049 123 K CA 1.632 57.961 56.287 0.069 0.000 0.927 123 K CB -0.314 32.227 32.500 0.068 0.000 0.713 123 K HN 0.135 nan 8.250 nan 0.000 0.443 124 F N 1.623 121.566 119.950 -0.012 0.000 2.134 124 F HA -0.170 4.363 4.527 0.009 0.000 0.299 124 F C 2.038 177.832 175.800 -0.009 0.000 1.097 124 F CA 1.168 59.161 58.000 -0.011 0.000 1.264 124 F CB -0.086 38.904 39.000 -0.017 0.000 1.001 124 F HN -0.118 nan 8.300 nan 0.000 0.479 125 I N 0.736 121.451 120.570 0.241 0.000 2.179 125 I HA -0.329 3.847 4.170 0.011 0.000 0.242 125 I C 2.455 178.578 176.117 0.009 0.000 1.088 125 I CA 1.928 63.302 61.300 0.124 0.000 1.357 125 I CB -0.524 37.547 38.000 0.119 0.000 1.051 125 I HN 0.093 nan 8.210 nan 0.000 0.409 126 K N 1.260 121.665 120.400 0.007 0.000 2.283 126 K HA -0.095 4.232 4.320 0.011 0.000 0.202 126 K C 1.981 178.546 176.600 -0.058 0.000 1.048 126 K CA 1.250 57.526 56.287 -0.017 0.000 0.948 126 K CB -0.028 32.470 32.500 -0.002 0.000 0.742 126 K HN 0.295 nan 8.250 nan 0.000 0.458 127 A N 0.794 123.550 122.820 -0.107 0.000 1.970 127 A HA 0.015 4.342 4.320 0.011 0.000 0.216 127 A C 1.292 178.767 177.584 -0.182 0.000 1.170 127 A CA 0.907 52.858 52.037 -0.143 0.000 0.645 127 A CB -0.224 18.672 19.000 -0.173 0.000 0.816 127 A HN 0.505 nan 8.150 nan 0.000 0.447 128 S N 0.000 115.553 115.700 -0.245 0.000 2.498 128 S HA 0.000 4.477 4.470 0.011 0.000 0.327 128 S CA 0.000 58.067 58.200 -0.221 0.000 1.107 128 S CB 0.000 62.976 63.200 -0.374 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517