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 2frd_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.603 174.600 0.006 0.000 1.055 30 S CA 0.000 58.307 58.200 0.178 0.000 1.107 30 S CB 0.000 63.294 63.200 0.157 0.000 0.593 31 V N 2.108 121.971 119.914 -0.086 0.000 2.546 31 V HA 0.452 4.569 4.120 -0.005 0.000 0.284 31 V C 0.231 176.294 176.094 -0.051 0.000 1.050 31 V CA -0.042 62.176 62.300 -0.137 0.000 0.981 31 V CB 1.134 32.853 31.823 -0.173 0.000 0.990 31 V HN 0.658 nan 8.190 nan 0.000 0.474 32 K N 2.626 122.991 120.400 -0.058 0.000 2.118 32 K HA 0.819 5.136 4.320 -0.005 0.000 0.254 32 K C -0.496 176.069 176.600 -0.058 0.000 0.961 32 K CA -0.373 55.895 56.287 -0.030 0.000 0.876 32 K CB 1.730 34.220 32.500 -0.016 0.000 1.077 32 K HN 0.868 nan 8.250 nan 0.000 0.440 33 A N 1.168 123.974 122.820 -0.024 0.000 2.532 33 A HA 0.879 5.196 4.320 -0.005 0.000 0.290 33 A C -0.999 176.577 177.584 -0.013 0.000 1.143 33 A CA -0.549 51.463 52.037 -0.042 0.000 0.728 33 A CB 1.954 20.995 19.000 0.068 0.000 1.317 33 A HN 0.780 nan 8.150 nan 0.000 0.414 34 G N -0.393 108.394 108.800 -0.021 0.000 2.667 34 G HA2 0.617 4.574 3.960 -0.005 0.000 0.294 34 G HA3 0.617 4.574 3.960 -0.005 0.000 0.294 34 G C -0.473 174.432 174.900 0.008 0.000 1.467 34 G CA 0.301 45.406 45.100 0.008 0.000 0.852 34 G HN 1.489 nan 8.290 nan 0.000 0.521 35 S N 0.122 115.832 115.700 0.016 0.000 2.686 35 S HA 0.652 5.119 4.470 -0.005 0.000 0.270 35 S C 1.743 176.328 174.600 -0.024 0.000 1.194 35 S CA 0.242 58.444 58.200 0.003 0.000 0.990 35 S CB 1.627 64.828 63.200 0.002 0.000 1.029 35 S HN 1.730 nan 8.310 nan 0.000 0.560 36 A N 0.062 122.862 122.820 -0.034 0.000 2.015 36 A HA -0.006 4.311 4.320 -0.005 0.000 0.219 36 A C 1.902 179.396 177.584 -0.150 0.000 1.163 36 A CA 1.387 53.390 52.037 -0.056 0.000 0.646 36 A CB -0.996 17.981 19.000 -0.038 0.000 0.806 36 A HN 0.845 nan 8.150 nan 0.000 0.448 37 E N 0.421 120.501 120.200 -0.201 0.000 2.106 37 E HA -0.124 4.223 4.350 -0.005 0.000 0.192 37 E C 1.431 177.633 176.600 -0.663 0.000 0.984 37 E CA 1.318 57.450 56.400 -0.447 0.000 0.806 37 E CB -0.193 29.322 29.700 -0.309 0.000 0.750 37 E HN 0.547 nan 8.360 nan 0.000 0.458 38 D N 0.057 120.317 120.400 -0.233 0.000 2.097 38 D HA -0.101 4.536 4.640 -0.005 0.000 0.195 38 D C 1.779 178.066 176.300 -0.022 0.000 0.989 38 D CA 1.534 55.523 54.000 -0.017 0.000 0.827 38 D CB -0.361 40.479 40.800 0.066 0.000 0.966 38 D HN 0.209 nan 8.370 nan 0.000 0.456 39 A N 0.517 123.310 122.820 -0.045 0.000 2.015 39 A HA 0.067 4.384 4.320 -0.005 0.000 0.219 39 A C 2.195 179.750 177.584 -0.047 0.000 1.163 39 A CA 1.774 53.815 52.037 0.006 0.000 0.646 39 A CB -0.495 18.540 19.000 0.058 0.000 0.806 39 A HN 0.222 nan 8.150 nan 0.000 0.448 40 A N -0.564 122.156 122.820 -0.166 0.000 1.872 40 A HA 0.091 4.408 4.320 -0.005 0.000 0.214 40 A C 1.808 179.345 177.584 -0.077 0.000 1.187 40 A CA 1.387 53.314 52.037 -0.184 0.000 0.614 40 A CB -0.744 18.073 19.000 -0.305 0.000 0.826 40 A HN 0.417 nan 8.150 nan 0.000 0.442 41 F N 0.232 120.184 119.950 0.003 0.000 2.161 41 F HA -0.146 4.378 4.527 -0.005 0.000 0.300 41 F C 2.066 177.868 175.800 0.004 0.000 1.089 41 F CA 0.806 58.808 58.000 0.003 0.000 1.282 41 F CB -0.799 38.206 39.000 0.008 0.000 1.010 41 F HN 0.135 nan 8.300 nan 0.000 0.485 42 I N -0.941 119.734 120.570 0.175 0.000 2.235 42 I HA -0.269 3.898 4.170 -0.005 0.000 0.241 42 I C 2.330 178.484 176.117 0.062 0.000 1.085 42 I CA 1.316 62.682 61.300 0.111 0.000 1.378 42 I CB -0.363 37.696 38.000 0.099 0.000 1.076 42 I HN 0.037 nan 8.210 nan 0.000 0.415 43 M N -0.188 119.429 119.600 0.028 0.000 2.334 43 M HA -0.109 4.368 4.480 -0.005 0.000 0.266 43 M C 2.295 178.579 176.300 -0.027 0.000 1.082 43 M CA 1.273 56.562 55.300 -0.019 0.000 1.141 43 M CB -0.162 32.389 32.600 -0.082 0.000 1.380 43 M HN 0.042 nan 8.290 nan 0.000 0.440 44 K N 0.600 120.994 120.400 -0.010 0.000 2.097 44 K HA -0.060 4.257 4.320 -0.005 0.000 0.205 44 K C 0.263 176.872 176.600 0.014 0.000 1.050 44 K CA 0.836 57.120 56.287 -0.004 0.000 0.938 44 K CB 0.123 32.629 32.500 0.010 0.000 0.718 44 K HN 0.262 nan 8.250 nan 0.000 0.442 45 N N 1.207 119.930 118.700 0.038 0.000 3.303 45 N HA 0.116 4.853 4.740 -0.005 0.000 0.304 45 N C -1.120 174.402 175.510 0.020 0.000 1.302 45 N CA 0.125 53.194 53.050 0.032 0.000 1.213 45 N CB 0.986 39.501 38.487 0.047 0.000 1.481 45 N HN 0.160 nan 8.380 nan 0.000 0.546 46 A N -0.746 122.077 122.820 0.004 0.000 2.556 46 A HA 0.591 4.908 4.320 -0.005 0.000 0.294 46 A C 0.595 178.171 177.584 -0.013 0.000 1.091 46 A CA -0.499 51.536 52.037 -0.003 0.000 0.704 46 A CB 1.246 20.241 19.000 -0.009 0.000 1.300 46 A HN 0.180 nan 8.150 nan 0.000 0.406 47 S N -0.488 115.203 115.700 -0.015 0.000 2.427 47 S HA 0.160 4.627 4.470 -0.005 0.000 0.224 47 S C 0.676 175.257 174.600 -0.033 0.000 1.047 47 S CA 1.016 59.204 58.200 -0.020 0.000 0.953 47 S CB -0.008 63.183 63.200 -0.016 0.000 0.824 47 S HN 0.642 nan 8.310 nan 0.000 0.502 48 K N 1.538 121.915 120.400 -0.038 0.000 2.541 48 K HA 0.532 4.849 4.320 -0.005 0.000 0.250 48 K C -1.770 174.790 176.600 -0.067 0.000 0.950 48 K CA -0.322 55.930 56.287 -0.059 0.000 0.805 48 K CB 1.579 34.039 32.500 -0.065 0.000 1.166 48 K HN -0.076 nan 8.250 nan 0.000 0.430 49 V N 5.712 125.573 119.914 -0.088 0.000 2.715 49 V HA 0.580 4.697 4.120 -0.005 0.000 0.310 49 V C -0.182 175.826 176.094 -0.144 0.000 1.054 49 V CA -0.886 61.358 62.300 -0.093 0.000 0.928 49 V CB 1.537 33.300 31.823 -0.099 0.000 1.007 49 V HN 0.765 nan 8.190 nan 0.000 0.437 50 I N 1.478 121.953 120.570 -0.159 0.000 2.498 50 I HA 0.666 4.833 4.170 -0.005 0.000 0.290 50 I C -0.900 175.162 176.117 -0.092 0.000 1.032 50 I CA -0.725 60.449 61.300 -0.211 0.000 1.073 50 I CB 1.962 39.732 38.000 -0.383 0.000 1.251 50 I HN 0.387 nan 8.210 nan 0.000 0.426 51 I N 5.675 126.182 120.570 -0.104 0.000 2.396 51 I HA 0.336 4.503 4.170 -0.005 0.000 0.292 51 I C -0.338 175.850 176.117 0.118 0.000 0.999 51 I CA -0.815 60.511 61.300 0.044 0.000 1.310 51 I CB 1.937 39.874 38.000 -0.104 0.000 1.404 51 I HN 0.374 nan 8.210 nan 0.000 0.496 52 V N 8.038 128.034 119.914 0.137 0.000 2.276 52 V HA 0.271 4.388 4.120 -0.005 0.000 0.268 52 V C -2.173 173.958 176.094 0.061 0.000 1.032 52 V CA -1.484 60.886 62.300 0.116 0.000 0.810 52 V CB 0.805 32.680 31.823 0.087 0.000 1.060 52 V HN 0.575 nan 8.190 nan 0.000 0.446 53 P HA 0.525 nan 4.420 nan 0.000 0.277 53 P C 0.076 177.397 177.300 0.034 0.000 1.240 53 P CA 0.330 63.477 63.100 0.078 0.000 0.798 53 P CB 2.271 34.045 31.700 0.123 0.000 0.979 54 G N 0.034 108.835 108.800 0.001 0.000 2.749 54 G HA2 0.168 4.125 3.960 -0.005 0.000 0.300 54 G HA3 0.168 4.125 3.960 -0.005 0.000 0.300 54 G C -0.488 174.408 174.900 -0.007 0.000 1.352 54 G CA -0.424 44.676 45.100 -0.000 0.000 0.789 54 G HN 0.317 nan 8.290 nan 0.000 0.509 55 Y N 0.957 121.184 120.300 -0.121 0.000 2.241 55 Y HA -0.081 4.466 4.550 -0.005 0.000 0.286 55 Y C 2.522 178.380 175.900 -0.071 0.000 1.166 55 Y CA 2.725 60.739 58.100 -0.144 0.000 1.203 55 Y CB -0.402 38.022 38.460 -0.061 0.000 0.977 55 Y HN 0.480 nan 8.280 nan 0.000 0.529 56 G N 0.018 108.762 108.800 -0.092 0.000 2.422 56 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.218 56 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.218 56 G C 1.803 176.623 174.900 -0.134 0.000 1.146 56 G CA 0.895 45.910 45.100 -0.142 0.000 0.769 56 G HN 0.511 nan 8.290 nan 0.000 0.547 57 M N 0.835 120.382 119.600 -0.088 0.000 2.080 57 M HA -0.025 4.452 4.480 -0.005 0.000 0.260 57 M C 2.779 179.036 176.300 -0.072 0.000 1.068 57 M CA 1.959 57.228 55.300 -0.052 0.000 1.109 57 M CB -0.174 32.417 32.600 -0.015 0.000 1.342 57 M HN 0.276 nan 8.290 nan 0.000 0.405 58 A N -0.201 122.549 122.820 -0.116 0.000 1.858 58 A HA -0.128 4.189 4.320 -0.005 0.000 0.216 58 A C 2.063 179.581 177.584 -0.109 0.000 1.190 58 A CA 1.937 53.935 52.037 -0.065 0.000 0.617 58 A CB -1.275 17.699 19.000 -0.043 0.000 0.827 58 A HN 0.428 nan 8.150 nan 0.000 0.443 59 V N -0.203 119.528 119.914 -0.305 0.000 2.250 59 V HA -0.311 3.806 4.120 -0.005 0.000 0.250 59 V C 2.846 178.865 176.094 -0.124 0.000 1.060 59 V CA 2.255 64.380 62.300 -0.291 0.000 1.030 59 V CB -1.040 30.514 31.823 -0.448 0.000 0.643 59 V HN 0.630 nan 8.190 nan 0.000 0.445 60 A N -1.753 121.007 122.820 -0.099 0.000 2.238 60 A HA 0.028 4.345 4.320 -0.005 0.000 0.208 60 A C 1.004 178.582 177.584 -0.010 0.000 1.177 60 A CA 0.063 52.076 52.037 -0.040 0.000 0.804 60 A CB -0.263 18.721 19.000 -0.027 0.000 0.823 60 A HN 0.626 nan 8.150 nan 0.000 0.482 61 Q N -1.786 118.008 119.800 -0.011 0.000 2.439 61 Q HA -0.254 4.083 4.340 -0.005 0.000 0.361 61 Q C 0.484 176.502 176.000 0.030 0.000 1.408 61 Q CA 0.720 56.533 55.803 0.017 0.000 1.052 61 Q CB -1.590 27.173 28.738 0.042 0.000 1.233 61 Q HN 0.810 nan 8.270 nan 0.000 0.347 62 A N 1.004 123.832 122.820 0.013 0.000 2.610 62 A HA 0.175 4.492 4.320 -0.005 0.000 0.286 62 A C 1.337 178.934 177.584 0.022 0.000 1.306 62 A CA -0.135 51.923 52.037 0.034 0.000 0.942 62 A CB 0.388 19.411 19.000 0.039 0.000 1.112 62 A HN 0.489 nan 8.150 nan 0.000 0.527 63 Q N -0.936 118.833 119.800 -0.053 0.000 2.250 63 Q HA 0.030 4.367 4.340 -0.005 0.000 0.200 63 Q C 1.432 177.325 176.000 -0.179 0.000 0.941 63 Q CA 1.222 56.938 55.803 -0.145 0.000 0.872 63 Q CB -0.215 28.363 28.738 -0.267 0.000 0.965 63 Q HN 0.725 nan 8.270 nan 0.000 0.480 64 H N 0.425 119.508 119.070 0.022 0.000 2.403 64 H HA 0.208 4.763 4.556 -0.002 0.000 0.298 64 H C 1.986 177.326 175.328 0.019 0.000 1.059 64 H CA 1.201 57.257 56.048 0.013 0.000 1.363 64 H CB -0.005 29.760 29.762 0.005 0.000 1.410 64 H HN 0.365 nan 8.280 nan 0.000 0.528 65 A N 1.319 124.218 122.820 0.131 0.000 1.933 65 A HA -0.111 4.206 4.320 -0.005 0.000 0.218 65 A C 2.460 180.080 177.584 0.060 0.000 1.175 65 A CA 1.014 53.098 52.037 0.079 0.000 0.628 65 A CB -0.616 18.426 19.000 0.070 0.000 0.814 65 A HN 0.252 nan 8.150 nan 0.000 0.444 66 L N -0.356 120.911 121.223 0.072 0.000 2.109 66 L HA -0.036 4.301 4.340 -0.005 0.000 0.207 66 L C 2.444 179.375 176.870 0.101 0.000 1.086 66 L CA 2.072 56.968 54.840 0.094 0.000 0.760 66 L CB -0.493 41.654 42.059 0.147 0.000 0.910 66 L HN 0.461 nan 8.230 nan 0.000 0.437 67 R N -0.473 120.086 120.500 0.099 0.000 2.081 67 R HA -0.224 4.113 4.340 -0.005 0.000 0.235 67 R C 2.289 178.627 176.300 0.062 0.000 1.131 67 R CA 1.846 58.011 56.100 0.108 0.000 0.960 67 R CB -0.276 30.062 30.300 0.064 0.000 0.856 67 R HN 0.531 nan 8.270 nan 0.000 0.436 68 E N 0.170 120.397 120.200 0.045 0.000 2.085 68 E HA -0.256 4.091 4.350 -0.005 0.000 0.194 68 E C 2.035 178.626 176.600 -0.015 0.000 0.994 68 E CA 1.530 57.941 56.400 0.019 0.000 0.801 68 E CB -0.073 29.642 29.700 0.025 0.000 0.743 68 E HN 0.357 nan 8.360 nan 0.000 0.453 69 M N -0.090 119.488 119.600 -0.037 0.000 2.159 69 M HA -0.132 4.345 4.480 -0.005 0.000 0.263 69 M C 2.129 178.354 176.300 -0.125 0.000 1.063 69 M CA 1.641 56.877 55.300 -0.106 0.000 1.110 69 M CB -0.038 32.455 32.600 -0.177 0.000 1.374 69 M HN 0.213 nan 8.290 nan 0.000 0.411 70 A N -0.001 122.766 122.820 -0.088 0.000 2.014 70 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 70 A C 1.554 179.116 177.584 -0.037 0.000 1.163 70 A CA 1.626 53.613 52.037 -0.084 0.000 0.652 70 A CB -0.571 18.409 19.000 -0.033 0.000 0.808 70 A HN 0.516 nan 8.150 nan 0.000 0.449 71 D N -0.168 120.225 120.400 -0.011 0.000 2.123 71 D HA -0.078 4.559 4.640 -0.005 0.000 0.200 71 D C 2.088 178.375 176.300 -0.022 0.000 0.976 71 D CA 1.278 55.274 54.000 -0.006 0.000 0.831 71 D CB -0.341 40.462 40.800 0.004 0.000 0.974 71 D HN 0.211 nan 8.370 nan 0.000 0.469 72 V N 1.362 121.254 119.914 -0.036 0.000 2.295 72 V HA -0.207 3.910 4.120 -0.005 0.000 0.246 72 V C 2.654 178.719 176.094 -0.048 0.000 1.049 72 V CA 1.156 63.432 62.300 -0.041 0.000 1.024 72 V CB -0.432 31.360 31.823 -0.051 0.000 0.648 72 V HN 0.190 nan 8.190 nan 0.000 0.447 73 L N -0.734 120.447 121.223 -0.070 0.000 2.141 73 L HA -0.176 4.161 4.340 -0.005 0.000 0.209 73 L C 2.551 179.390 176.870 -0.052 0.000 1.094 73 L CA 1.539 56.336 54.840 -0.073 0.000 0.763 73 L CB -0.511 41.480 42.059 -0.113 0.000 0.908 73 L HN 0.289 nan 8.230 nan 0.000 0.437 74 K N -0.097 120.278 120.400 -0.042 0.000 2.097 74 K HA -0.187 4.130 4.320 -0.005 0.000 0.205 74 K C 2.199 178.788 176.600 -0.017 0.000 1.050 74 K CA 1.033 57.306 56.287 -0.024 0.000 0.938 74 K CB -0.013 32.481 32.500 -0.009 0.000 0.718 74 K HN 0.116 nan 8.250 nan 0.000 0.442 75 K N 1.068 121.458 120.400 -0.018 0.000 2.103 75 K HA -0.178 4.139 4.320 -0.005 0.000 0.204 75 K C 1.877 178.469 176.600 -0.014 0.000 1.052 75 K CA 1.333 57.612 56.287 -0.013 0.000 0.945 75 K CB 0.170 32.662 32.500 -0.013 0.000 0.722 75 K HN -0.050 nan 8.250 nan 0.000 0.443 76 E N -0.472 119.716 120.200 -0.019 0.000 2.268 76 E HA -0.090 4.257 4.350 -0.005 0.000 0.195 76 E C 0.682 177.273 176.600 -0.015 0.000 0.995 76 E CA 1.193 57.583 56.400 -0.017 0.000 0.836 76 E CB 0.036 29.723 29.700 -0.022 0.000 0.763 76 E HN 0.532 nan 8.360 nan 0.000 0.491 77 G N -0.868 107.921 108.800 -0.017 0.000 2.138 77 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.193 77 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.193 77 G C -0.123 174.765 174.900 -0.020 0.000 0.998 77 G CA 0.098 45.190 45.100 -0.015 0.000 0.668 77 G HN 0.188 nan 8.290 nan 0.000 0.516 78 V N 0.707 120.604 119.914 -0.029 0.000 2.567 78 V HA 0.453 4.570 4.120 -0.005 0.000 0.289 78 V C 0.753 176.821 176.094 -0.043 0.000 1.049 78 V CA -0.758 61.519 62.300 -0.038 0.000 0.969 78 V CB 1.735 33.528 31.823 -0.050 0.000 0.995 78 V HN 0.365 nan 8.190 nan 0.000 0.471 79 E N 1.998 122.171 120.200 -0.045 0.000 2.338 79 E HA 0.454 4.801 4.350 -0.005 0.000 0.272 79 E C -1.155 175.401 176.600 -0.073 0.000 1.029 79 E CA -0.192 56.180 56.400 -0.047 0.000 0.872 79 E CB 1.676 31.348 29.700 -0.046 0.000 1.015 79 E HN 0.430 nan 8.360 nan 0.000 0.417 80 V N 2.310 122.183 119.914 -0.068 0.000 2.686 80 V HA 0.406 4.522 4.120 -0.005 0.000 0.306 80 V C -0.498 175.545 176.094 -0.086 0.000 1.065 80 V CA -0.554 61.672 62.300 -0.124 0.000 0.894 80 V CB 2.192 33.930 31.823 -0.142 0.000 1.004 80 V HN 0.620 nan 8.190 nan 0.000 0.424 81 S N 2.318 117.927 115.700 -0.153 0.000 2.550 81 S HA 0.736 5.203 4.470 -0.005 0.000 0.270 81 S C -1.796 172.716 174.600 -0.146 0.000 1.145 81 S CA -0.594 57.603 58.200 -0.005 0.000 0.852 81 S CB 1.717 65.013 63.200 0.160 0.000 1.119 81 S HN 0.518 nan 8.310 nan 0.000 0.465 82 Y N 1.043 121.413 120.300 0.117 0.000 2.331 82 Y HA 0.637 5.184 4.550 -0.005 0.000 0.338 82 Y C 0.362 176.349 175.900 0.144 0.000 0.992 82 Y CA -0.811 57.347 58.100 0.098 0.000 1.121 82 Y CB 1.241 39.736 38.460 0.059 0.000 1.184 82 Y HN 0.732 nan 8.280 nan 0.000 0.469 83 A N 5.149 128.124 122.820 0.258 0.000 2.322 83 A HA 0.577 4.894 4.320 -0.005 0.000 0.327 83 A C -0.846 176.882 177.584 0.240 0.000 1.394 83 A CA -0.584 51.607 52.037 0.256 0.000 0.921 83 A CB -0.295 18.875 19.000 0.282 0.000 1.153 83 A HN 0.588 nan 8.150 nan 0.000 0.523 84 I N 4.209 124.905 120.570 0.210 0.000 2.287 84 I HA 0.112 4.279 4.170 -0.005 0.000 0.290 84 I C 0.771 176.983 176.117 0.158 0.000 1.069 84 I CA -0.123 61.279 61.300 0.169 0.000 1.237 84 I CB -0.154 37.920 38.000 0.124 0.000 1.418 84 I HN 0.660 nan 8.210 nan 0.000 0.481 85 H N 9.457 128.576 119.070 0.081 0.000 3.001 85 H HA 0.062 4.615 4.556 -0.005 0.000 0.334 85 H C -1.395 173.955 175.328 0.038 0.000 1.034 85 H CA -0.702 55.377 56.048 0.052 0.000 1.420 85 H CB 1.510 31.290 29.762 0.030 0.000 1.405 85 H HN 0.336 nan 8.280 nan 0.000 0.593 86 P HA -0.126 nan 4.420 nan 0.000 0.221 86 P C 0.685 178.007 177.300 0.037 0.000 1.145 86 P CA 0.851 63.893 63.100 -0.097 0.000 0.795 86 P CB 0.327 31.921 31.700 -0.177 0.000 0.775 87 V N -1.650 118.398 119.914 0.224 0.000 3.006 87 V HA 0.429 4.546 4.120 -0.005 0.000 0.357 87 V C 0.876 177.070 176.094 0.166 0.000 1.377 87 V CA -0.698 61.722 62.300 0.200 0.000 1.198 87 V CB -0.370 31.559 31.823 0.177 0.000 1.216 87 V HN 0.024 nan 8.190 nan 0.000 0.520 88 A N 0.753 123.682 122.820 0.181 0.000 2.363 88 A HA 0.782 5.099 4.320 -0.005 0.000 0.270 88 A C 0.983 178.579 177.584 0.020 0.000 1.121 88 A CA 0.799 52.874 52.037 0.063 0.000 0.800 88 A CB 0.163 19.216 19.000 0.088 0.000 1.052 88 A HN 1.424 nan 8.150 nan 0.000 0.493 89 G N 1.467 110.243 108.800 -0.041 0.000 2.482 89 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.214 89 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.214 89 G C 0.140 174.990 174.900 -0.083 0.000 1.271 89 G CA -0.052 44.984 45.100 -0.106 0.000 0.944 89 G HN 0.810 nan 8.290 nan 0.000 0.568 90 R N -0.001 120.583 120.500 0.140 0.000 2.565 90 R HA 0.330 4.667 4.340 -0.005 0.000 0.347 90 R C 0.795 177.131 176.300 0.060 0.000 1.010 90 R CA 1.144 57.230 56.100 -0.022 0.000 1.126 90 R CB 0.059 30.299 30.300 -0.100 0.000 1.331 90 R HN 0.866 nan 8.270 nan 0.000 0.552 91 M N -1.866 117.822 119.600 0.148 0.000 2.682 91 M HA 0.588 5.065 4.480 -0.005 0.000 0.272 91 M C -2.962 173.382 176.300 0.074 0.000 1.232 91 M CA -2.125 53.211 55.300 0.059 0.000 0.849 91 M CB 1.905 34.505 32.600 0.001 0.000 1.695 91 M HN -0.336 nan 8.290 nan 0.000 0.481 92 P HA 0.286 nan 4.420 nan 0.000 0.269 92 P C 0.760 178.088 177.300 0.048 0.000 1.209 92 P CA 1.158 64.279 63.100 0.036 0.000 0.776 92 P CB 0.500 32.208 31.700 0.012 0.000 0.876 93 G N 0.501 109.337 108.800 0.060 0.000 2.203 93 G HA2 -0.369 3.588 3.960 -0.005 0.000 0.263 93 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.263 93 G C 0.939 175.902 174.900 0.104 0.000 1.012 93 G CA 0.913 46.050 45.100 0.063 0.000 0.749 93 G HN 0.767 nan 8.290 nan 0.000 0.512 94 H N -0.840 118.251 119.070 0.035 0.000 2.299 94 H HA 0.064 4.616 4.556 -0.005 0.000 0.302 94 H C 2.783 178.136 175.328 0.042 0.000 1.078 94 H CA 1.475 57.551 56.048 0.047 0.000 1.323 94 H CB 0.030 29.833 29.762 0.069 0.000 1.381 94 H HN 0.379 nan 8.280 nan 0.000 0.498 95 M N 0.503 120.231 119.600 0.212 0.000 2.229 95 M HA -0.112 4.365 4.480 -0.005 0.000 0.264 95 M C 1.666 178.008 176.300 0.070 0.000 1.063 95 M CA 1.189 56.555 55.300 0.109 0.000 1.114 95 M CB -1.035 31.610 32.600 0.076 0.000 1.387 95 M HN 0.378 nan 8.290 nan 0.000 0.420 96 N N 0.233 118.978 118.700 0.076 0.000 2.084 96 N HA -0.132 4.605 4.740 -0.005 0.000 0.190 96 N C 1.804 177.335 175.510 0.035 0.000 1.030 96 N CA 1.207 54.290 53.050 0.055 0.000 0.849 96 N CB -0.213 38.322 38.487 0.079 0.000 1.012 96 N HN 0.113 nan 8.380 nan 0.000 0.423 97 V N 1.136 121.078 119.914 0.047 0.000 2.407 97 V HA -0.121 3.996 4.120 -0.005 0.000 0.248 97 V C 1.697 177.790 176.094 -0.002 0.000 1.055 97 V CA 1.458 63.771 62.300 0.022 0.000 1.049 97 V CB -0.313 31.518 31.823 0.014 0.000 0.662 97 V HN 0.293 nan 8.190 nan 0.000 0.455 98 L N -0.952 120.281 121.223 0.017 0.000 2.131 98 L HA -0.076 4.261 4.340 -0.005 0.000 0.206 98 L C 2.420 179.227 176.870 -0.104 0.000 1.087 98 L CA 1.231 56.056 54.840 -0.024 0.000 0.767 98 L CB -0.480 41.599 42.059 0.032 0.000 0.917 98 L HN 0.302 nan 8.230 nan 0.000 0.441 99 L N -0.160 121.002 121.223 -0.102 0.000 2.141 99 L HA -0.141 4.196 4.340 -0.005 0.000 0.209 99 L C 2.821 179.566 176.870 -0.207 0.000 1.094 99 L CA 0.960 55.687 54.840 -0.189 0.000 0.763 99 L CB -0.607 41.301 42.059 -0.250 0.000 0.908 99 L HN 0.238 nan 8.230 nan 0.000 0.437 100 A N -0.327 122.399 122.820 -0.157 0.000 1.929 100 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 100 A C 2.252 179.767 177.584 -0.116 0.000 1.176 100 A CA 1.348 53.283 52.037 -0.170 0.000 0.628 100 A CB -0.373 18.553 19.000 -0.124 0.000 0.816 100 A HN 0.426 nan 8.150 nan 0.000 0.444 101 E N 0.168 120.319 120.200 -0.082 0.000 2.058 101 E HA -0.177 4.170 4.350 -0.005 0.000 0.194 101 E C 1.848 178.449 176.600 0.003 0.000 0.997 101 E CA 1.166 57.550 56.400 -0.026 0.000 0.801 101 E CB -0.228 29.461 29.700 -0.018 0.000 0.746 101 E HN 0.515 nan 8.360 nan 0.000 0.450 102 A N 0.704 123.421 122.820 -0.171 0.000 2.235 102 A HA -0.069 4.248 4.320 -0.005 0.000 0.208 102 A C 0.789 178.348 177.584 -0.042 0.000 1.172 102 A CA 0.638 52.586 52.037 -0.147 0.000 0.786 102 A CB -0.208 18.578 19.000 -0.357 0.000 0.804 102 A HN 0.488 nan 8.150 nan 0.000 0.479 103 N N -1.056 117.592 118.700 -0.087 0.000 2.780 103 N HA -0.133 4.604 4.740 -0.005 0.000 0.248 103 N C -0.482 174.945 175.510 -0.138 0.000 1.102 103 N CA 0.868 53.856 53.050 -0.102 0.000 0.697 103 N CB -1.754 36.709 38.487 -0.040 0.000 1.028 103 N HN 0.171 nan 8.380 nan 0.000 0.554 104 V N 2.089 121.877 119.914 -0.211 0.000 2.555 104 V HA 0.301 4.418 4.120 -0.005 0.000 0.286 104 V C -1.357 174.558 176.094 -0.299 0.000 1.044 104 V CA -0.705 61.435 62.300 -0.267 0.000 1.026 104 V CB 1.141 32.663 31.823 -0.502 0.000 0.981 104 V HN 0.178 nan 8.190 nan 0.000 0.480 105 P HA 0.222 nan 4.420 nan 0.000 0.284 105 P C -0.004 177.178 177.300 -0.197 0.000 1.253 105 P CA -0.371 62.596 63.100 -0.222 0.000 0.800 105 P CB 0.749 32.388 31.700 -0.101 0.000 0.961 106 Y N 0.829 121.049 120.300 -0.135 0.000 2.241 106 Y HA -0.239 4.309 4.550 -0.004 0.000 0.286 106 Y C 2.085 177.842 175.900 -0.238 0.000 1.166 106 Y CA 1.618 59.612 58.100 -0.175 0.000 1.203 106 Y CB -1.213 37.167 38.460 -0.132 0.000 0.977 106 Y HN 0.378 nan 8.280 nan 0.000 0.529 107 D N 0.255 120.643 120.400 -0.020 0.000 2.170 107 D HA -0.227 4.410 4.640 -0.005 0.000 0.193 107 D C 1.519 177.699 176.300 -0.200 0.000 1.004 107 D CA 1.928 55.884 54.000 -0.074 0.000 0.860 107 D CB -0.283 40.521 40.800 0.007 0.000 0.931 107 D HN 0.571 nan 8.370 nan 0.000 0.448 108 E N -0.018 120.113 120.200 -0.114 0.000 2.474 108 E HA 0.065 4.412 4.350 -0.005 0.000 0.194 108 E C 0.134 176.704 176.600 -0.050 0.000 1.041 108 E CA -0.073 56.347 56.400 0.034 0.000 0.874 108 E CB 0.925 30.778 29.700 0.255 0.000 0.914 108 E HN 0.055 nan 8.360 nan 0.000 0.498 109 V N 1.751 121.476 119.914 -0.316 0.000 2.432 109 V HA 0.280 4.397 4.120 -0.005 0.000 0.275 109 V C -0.464 175.307 176.094 -0.539 0.000 1.043 109 V CA -0.205 61.969 62.300 -0.211 0.000 0.925 109 V CB 0.093 31.847 31.823 -0.115 0.000 0.985 109 V HN -0.009 nan 8.190 nan 0.000 0.466 110 F N 2.178 122.197 119.950 0.115 0.000 2.565 110 F HA 0.476 5.000 4.527 -0.005 0.000 0.313 110 F C 0.463 176.305 175.800 0.070 0.000 1.091 110 F CA -0.887 57.157 58.000 0.073 0.000 0.915 110 F CB 1.718 40.753 39.000 0.059 0.000 1.208 110 F HN 0.624 nan 8.300 nan 0.000 0.453 111 E N 2.855 123.192 120.200 0.229 0.000 2.371 111 E HA 0.182 4.529 4.350 -0.005 0.000 0.257 111 E C 0.948 177.625 176.600 0.127 0.000 1.134 111 E CA -0.568 55.910 56.400 0.130 0.000 0.919 111 E CB 1.501 31.241 29.700 0.067 0.000 1.025 111 E HN 0.872 nan 8.360 nan 0.000 0.438 112 L N 1.247 122.512 121.223 0.070 0.000 2.021 112 L HA -0.276 4.061 4.340 -0.005 0.000 0.215 112 L C 1.930 178.830 176.870 0.050 0.000 1.074 112 L CA 2.078 56.953 54.840 0.060 0.000 0.760 112 L CB -0.212 41.817 42.059 -0.050 0.000 0.889 112 L HN 0.643 nan 8.230 nan 0.000 0.433 113 E N 0.143 120.356 120.200 0.021 0.000 2.333 113 E HA -0.200 4.147 4.350 -0.005 0.000 0.198 113 E C 0.614 177.230 176.600 0.026 0.000 1.007 113 E CA 1.200 57.608 56.400 0.013 0.000 0.845 113 E CB -0.013 29.686 29.700 -0.001 0.000 0.766 113 E HN 0.767 nan 8.360 nan 0.000 0.507 114 E N -0.762 119.466 120.200 0.047 0.000 3.575 114 E HA 0.350 4.697 4.350 -0.005 0.000 0.201 114 E C 0.478 177.068 176.600 -0.016 0.000 0.999 114 E CA -0.087 56.326 56.400 0.021 0.000 1.315 114 E CB 0.224 29.949 29.700 0.042 0.000 1.146 114 E HN 0.188 nan 8.360 nan 0.000 0.453 115 I N 0.168 120.754 120.570 0.025 0.000 4.239 115 I HA 0.066 4.233 4.170 -0.005 0.000 0.282 115 I C -0.279 175.909 176.117 0.118 0.000 1.112 115 I CA -0.127 61.182 61.300 0.016 0.000 1.324 115 I CB 0.580 38.628 38.000 0.080 0.000 1.786 115 I HN 0.250 nan 8.210 nan 0.000 0.427 116 N N 1.076 119.912 118.700 0.227 0.000 3.115 116 N HA -0.016 4.720 4.740 -0.005 0.000 0.305 116 N C 0.752 176.370 175.510 0.181 0.000 1.305 116 N CA 0.612 53.875 53.050 0.355 0.000 1.154 116 N CB 0.139 38.755 38.487 0.215 0.000 1.454 116 N HN 0.302 nan 8.380 nan 0.000 0.551 117 S N -1.555 114.211 115.700 0.110 0.000 2.483 117 S HA -0.021 4.446 4.470 -0.005 0.000 0.221 117 S C 1.708 176.351 174.600 0.071 0.000 1.030 117 S CA -0.130 58.113 58.200 0.072 0.000 0.925 117 S CB 0.082 63.296 63.200 0.023 0.000 0.795 117 S HN 0.336 nan 8.310 nan 0.000 0.511 118 S N 0.372 116.096 115.700 0.041 0.000 2.561 118 S HA 0.231 4.698 4.470 -0.005 0.000 0.225 118 S C 1.022 175.590 174.600 -0.054 0.000 0.977 118 S CA 0.061 58.233 58.200 -0.046 0.000 0.926 118 S CB -0.678 62.434 63.200 -0.148 0.000 0.769 118 S HN 0.508 nan 8.310 nan 0.000 0.533 119 F N 1.689 121.629 119.950 -0.017 0.000 2.171 119 F HA -0.048 4.476 4.527 -0.005 0.000 0.300 119 F C 2.569 178.368 175.800 -0.003 0.000 1.090 119 F CA 1.433 59.429 58.000 -0.006 0.000 1.293 119 F CB -0.248 38.754 39.000 0.002 0.000 1.013 119 F HN 0.277 nan 8.300 nan 0.000 0.486 120 Q N -0.047 119.855 119.800 0.170 0.000 2.291 120 Q HA -0.125 4.212 4.340 -0.005 0.000 0.205 120 Q C 0.822 176.850 176.000 0.047 0.000 0.970 120 Q CA 1.410 57.270 55.803 0.095 0.000 0.876 120 Q CB -0.078 28.702 28.738 0.070 0.000 0.935 120 Q HN 0.344 nan 8.270 nan 0.000 0.455 121 T N -1.589 112.977 114.554 0.019 0.000 3.389 121 T HA 0.680 5.027 4.350 -0.005 0.000 0.238 121 T C -0.421 174.257 174.700 -0.037 0.000 1.178 121 T CA -0.032 62.061 62.100 -0.012 0.000 1.117 121 T CB 0.652 69.504 68.868 -0.027 0.000 1.177 121 T HN 0.216 nan 8.240 nan 0.000 0.653 122 A N 0.731 123.540 122.820 -0.019 0.000 2.512 122 A HA 0.507 4.824 4.320 -0.005 0.000 0.294 122 A C 0.285 177.872 177.584 0.005 0.000 1.054 122 A CA -0.767 51.245 52.037 -0.042 0.000 0.756 122 A CB 0.951 19.875 19.000 -0.127 0.000 1.293 122 A HN 0.278 nan 8.150 nan 0.000 0.395 123 D N 0.426 120.827 120.400 0.001 0.000 2.137 123 D HA 0.047 4.684 4.640 -0.005 0.000 0.202 123 D C 0.476 176.803 176.300 0.045 0.000 0.970 123 D CA 1.754 55.769 54.000 0.024 0.000 0.837 123 D CB 0.344 41.152 40.800 0.014 0.000 0.981 123 D HN 0.322 nan 8.370 nan 0.000 0.475 124 V N 0.637 120.574 119.914 0.039 0.000 2.604 124 V HA 0.560 4.677 4.120 -0.005 0.000 0.305 124 V C -0.323 175.826 176.094 0.092 0.000 1.043 124 V CA -1.030 61.314 62.300 0.073 0.000 0.888 124 V CB 1.856 33.720 31.823 0.068 0.000 0.995 124 V HN 0.057 nan 8.190 nan 0.000 0.429 125 A N 4.308 127.217 122.820 0.147 0.000 2.412 125 A HA 0.636 4.953 4.320 -0.005 0.000 0.334 125 A C -0.800 176.874 177.584 0.149 0.000 1.419 125 A CA -0.315 51.843 52.037 0.201 0.000 0.930 125 A CB -0.139 19.040 19.000 0.298 0.000 1.149 125 A HN 0.714 nan 8.150 nan 0.000 0.515 126 F N 4.179 124.122 119.950 -0.012 0.000 2.439 126 F HA 0.415 4.939 4.527 -0.005 0.000 0.356 126 F C -0.170 175.588 175.800 -0.070 0.000 1.161 126 F CA -0.196 57.776 58.000 -0.047 0.000 1.151 126 F CB 0.723 39.687 39.000 -0.059 0.000 1.222 126 F HN 0.261 nan 8.300 nan 0.000 0.558 127 V N 8.820 128.407 119.914 -0.544 0.000 2.350 127 V HA 0.311 4.428 4.120 -0.005 0.000 0.276 127 V C -0.051 175.656 176.094 -0.645 0.000 1.028 127 V CA -0.732 61.240 62.300 -0.547 0.000 0.860 127 V CB 1.302 32.644 31.823 -0.801 0.000 0.990 127 V HN 0.661 nan 8.190 nan 0.000 0.453 128 I N 4.396 124.703 120.570 -0.438 0.000 2.411 128 I HA 0.658 4.825 4.170 -0.005 0.000 0.284 128 I C 0.992 177.029 176.117 -0.133 0.000 1.012 128 I CA 0.309 61.419 61.300 -0.317 0.000 1.119 128 I CB 0.998 38.882 38.000 -0.194 0.000 1.261 128 I HN 0.828 nan 8.210 nan 0.000 0.448 129 G N 4.725 113.472 108.800 -0.088 0.000 2.155 129 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.257 129 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.257 129 G C 0.134 175.050 174.900 0.026 0.000 0.983 129 G CA 0.279 45.368 45.100 -0.017 0.000 0.676 129 G HN 1.147 nan 8.290 nan 0.000 0.528 130 A N -0.808 122.005 122.820 -0.011 0.000 2.355 130 A HA 0.865 5.182 4.320 -0.005 0.000 0.324 130 A C 0.456 178.094 177.584 0.091 0.000 1.117 130 A CA 0.433 52.472 52.037 0.003 0.000 0.785 130 A CB 1.553 20.508 19.000 -0.075 0.000 1.254 130 A HN 0.736 nan 8.150 nan 0.000 0.453 131 N N -0.130 118.656 118.700 0.142 0.000 2.340 131 N HA -0.035 4.702 4.740 -0.005 0.000 0.287 131 N C 0.386 175.972 175.510 0.128 0.000 0.834 131 N CA 0.882 54.104 53.050 0.287 0.000 0.906 131 N CB -0.009 38.690 38.487 0.352 0.000 1.857 131 N HN 0.436 nan 8.380 nan 0.000 1.030 132 D N 0.659 121.098 120.400 0.065 0.000 2.097 132 D HA -0.067 4.570 4.640 -0.005 0.000 0.197 132 D C 1.891 178.137 176.300 -0.091 0.000 0.984 132 D CA 1.919 55.920 54.000 0.002 0.000 0.826 132 D CB -0.224 40.585 40.800 0.015 0.000 0.973 132 D HN 0.327 nan 8.370 nan 0.000 0.460 133 V N -0.533 119.270 119.914 -0.185 0.000 3.241 133 V HA -0.060 4.057 4.120 -0.005 0.000 0.269 133 V C 1.803 177.772 176.094 -0.209 0.000 1.151 133 V CA 1.845 63.909 62.300 -0.394 0.000 1.158 133 V CB -1.147 30.301 31.823 -0.625 0.000 0.764 133 V HN 0.209 nan 8.190 nan 0.000 0.508 134 T N -3.340 111.148 114.554 -0.110 0.000 3.014 134 T HA 0.145 4.492 4.350 -0.005 0.000 0.250 134 T C 0.955 175.631 174.700 -0.041 0.000 1.060 134 T CA 0.093 62.144 62.100 -0.082 0.000 1.040 134 T CB -0.543 68.283 68.868 -0.069 0.000 0.971 134 T HN 0.422 nan 8.240 nan 0.000 0.497 135 N N 3.966 122.644 118.700 -0.036 0.000 2.414 135 N HA 0.077 4.814 4.740 -0.005 0.000 0.268 135 N C -1.623 173.868 175.510 -0.032 0.000 1.286 135 N CA -1.541 51.482 53.050 -0.046 0.000 0.896 135 N CB 1.460 39.917 38.487 -0.049 0.000 1.093 135 N HN 0.170 nan 8.380 nan 0.000 0.480 136 P HA 0.010 nan 4.420 nan 0.000 0.245 136 P C 0.563 177.869 177.300 0.011 0.000 1.212 136 P CA 0.332 63.423 63.100 -0.014 0.000 0.774 136 P CB 0.136 31.825 31.700 -0.019 0.000 0.999 137 A N 0.765 123.590 122.820 0.009 0.000 2.121 137 A HA 0.040 4.357 4.320 -0.005 0.000 0.218 137 A C 2.345 179.994 177.584 0.109 0.000 1.154 137 A CA 1.371 53.430 52.037 0.036 0.000 0.679 137 A CB -1.201 17.804 19.000 0.008 0.000 0.795 137 A HN 0.232 nan 8.150 nan 0.000 0.458 138 A N 0.829 123.702 122.820 0.088 0.000 1.978 138 A HA -0.143 4.174 4.320 -0.005 0.000 0.220 138 A C 1.625 179.279 177.584 0.117 0.000 1.170 138 A CA 1.653 53.752 52.037 0.103 0.000 0.636 138 A CB -0.374 18.650 19.000 0.039 0.000 0.810 138 A HN 0.670 nan 8.150 nan 0.000 0.448 139 K N -1.419 119.044 120.400 0.105 0.000 3.135 139 K HA 0.485 4.802 4.320 -0.005 0.000 0.210 139 K C -0.190 176.502 176.600 0.153 0.000 1.176 139 K CA 0.170 56.516 56.287 0.098 0.000 1.064 139 K CB 0.635 33.154 32.500 0.031 0.000 1.009 139 K HN 0.087 nan 8.250 nan 0.000 0.472 140 T N -0.358 114.345 114.554 0.249 0.000 3.560 140 T HA 0.033 4.380 4.350 -0.005 0.000 0.217 140 T C -1.075 173.639 174.700 0.023 0.000 0.934 140 T CA 0.038 62.213 62.100 0.126 0.000 1.074 140 T CB 0.258 69.152 68.868 0.043 0.000 1.156 140 T HN 0.607 nan 8.240 nan 0.000 0.342 141 D N 2.141 122.453 120.400 -0.146 0.000 2.619 141 D HA 0.321 4.958 4.640 -0.005 0.000 0.241 141 D C -2.591 173.209 176.300 -0.834 0.000 1.087 141 D CA -1.793 51.950 54.000 -0.427 0.000 0.851 141 D CB 2.370 43.045 40.800 -0.207 0.000 1.474 141 D HN 0.158 nan 8.370 nan 0.000 0.478 142 P HA -0.005 nan 4.420 nan 0.000 0.249 142 P C 1.045 178.196 177.300 -0.248 0.000 1.229 142 P CA 0.083 62.767 63.100 -0.692 0.000 0.788 142 P CB 0.444 31.845 31.700 -0.497 0.000 1.072 143 S N -0.037 115.537 115.700 -0.210 0.000 2.515 143 S HA -0.002 4.465 4.470 -0.005 0.000 0.231 143 S C 0.989 175.552 174.600 -0.062 0.000 0.987 143 S CA 0.279 58.414 58.200 -0.107 0.000 0.936 143 S CB -0.527 62.615 63.200 -0.097 0.000 0.766 143 S HN 0.369 nan 8.310 nan 0.000 0.528 144 S N 0.859 116.527 115.700 -0.053 0.000 2.593 144 S HA 0.555 5.022 4.470 -0.005 0.000 0.297 144 S C -1.944 172.693 174.600 0.061 0.000 1.112 144 S CA -1.281 56.925 58.200 0.010 0.000 1.043 144 S CB 1.675 64.890 63.200 0.026 0.000 1.054 144 S HN 0.138 nan 8.310 nan 0.000 0.516 145 P HA 0.172 nan 4.420 nan 0.000 0.240 145 P C 1.139 178.501 177.300 0.104 0.000 1.190 145 P CA 0.070 63.222 63.100 0.087 0.000 0.781 145 P CB 0.044 31.786 31.700 0.069 0.000 0.931 146 I N -1.110 119.521 120.570 0.102 0.000 2.830 146 I HA -0.090 4.077 4.170 -0.005 0.000 0.263 146 I C 0.982 177.173 176.117 0.123 0.000 1.230 146 I CA 0.065 61.420 61.300 0.092 0.000 1.480 146 I CB -1.149 36.890 38.000 0.064 0.000 1.095 146 I HN -0.047 nan 8.210 nan 0.000 0.455 147 Y N 2.126 122.432 120.300 0.010 0.000 2.904 147 Y HA 0.188 4.735 4.550 -0.005 0.000 0.336 147 Y C 1.473 177.381 175.900 0.012 0.000 1.263 147 Y CA 1.055 59.160 58.100 0.007 0.000 1.547 147 Y CB 0.215 38.677 38.460 0.004 0.000 1.272 147 Y HN 0.404 nan 8.280 nan 0.000 0.596 148 G N 4.138 112.657 108.800 -0.468 0.000 2.383 148 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.229 148 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.229 148 G C 0.534 175.333 174.900 -0.168 0.000 1.089 148 G CA 0.108 44.961 45.100 -0.412 0.000 0.640 148 G HN 0.783 nan 8.290 nan 0.000 0.510 149 M N 3.056 122.613 119.600 -0.072 0.000 2.248 149 M HA 0.369 4.846 4.480 -0.005 0.000 0.345 149 M C -1.883 174.427 176.300 0.018 0.000 1.243 149 M CA -0.994 54.304 55.300 -0.003 0.000 1.090 149 M CB 0.478 33.102 32.600 0.040 0.000 1.683 149 M HN 0.109 nan 8.290 nan 0.000 0.450 150 P HA 0.257 nan 4.420 nan 0.000 0.271 150 P C -1.317 176.101 177.300 0.197 0.000 1.218 150 P CA -0.135 62.997 63.100 0.053 0.000 0.780 150 P CB 0.342 32.035 31.700 -0.011 0.000 0.901 151 I N -1.618 119.031 120.570 0.132 0.000 2.894 151 I HA 0.449 4.616 4.170 -0.005 0.000 0.302 151 I C -1.098 175.062 176.117 0.073 0.000 1.188 151 I CA -1.260 60.124 61.300 0.140 0.000 1.014 151 I CB 1.373 39.384 38.000 0.018 0.000 1.242 151 I HN 0.017 nan 8.210 nan 0.000 0.430 152 L N 2.983 124.241 121.223 0.058 0.000 2.410 152 L HA 0.270 4.607 4.340 -0.005 0.000 0.273 152 L C -0.459 176.209 176.870 -0.337 0.000 1.144 152 L CA 0.000 54.780 54.840 -0.101 0.000 0.863 152 L CB -0.021 42.005 42.059 -0.056 0.000 1.140 152 L HN 0.563 nan 8.230 nan 0.000 0.463 153 D N 2.385 122.511 120.400 -0.457 0.000 2.608 153 D HA 0.047 4.684 4.640 -0.005 0.000 0.224 153 D C 1.339 177.156 176.300 -0.804 0.000 1.123 153 D CA -0.012 53.725 54.000 -0.438 0.000 1.030 153 D CB 0.626 41.298 40.800 -0.214 0.000 1.093 153 D HN 0.397 nan 8.370 nan 0.000 0.497 154 V N 0.003 119.482 119.914 -0.725 0.000 2.548 154 V HA -0.211 3.906 4.120 -0.005 0.000 0.249 154 V C 1.924 177.928 176.094 -0.150 0.000 1.055 154 V CA 1.305 63.263 62.300 -0.571 0.000 1.065 154 V CB -0.632 31.017 31.823 -0.290 0.000 0.681 154 V HN 0.423 nan 8.190 nan 0.000 0.462 155 E N 0.776 120.913 120.200 -0.106 0.000 2.209 155 E HA -0.260 4.087 4.350 -0.005 0.000 0.196 155 E C 1.943 178.554 176.600 0.019 0.000 0.993 155 E CA 1.343 57.737 56.400 -0.010 0.000 0.819 155 E CB -0.438 29.256 29.700 -0.011 0.000 0.745 155 E HN 0.506 nan 8.360 nan 0.000 0.477 156 K N 0.971 121.374 120.400 0.005 0.000 2.209 156 K HA 0.045 4.362 4.320 -0.005 0.000 0.204 156 K C 1.133 177.808 176.600 0.125 0.000 1.048 156 K CA 0.849 57.176 56.287 0.066 0.000 0.940 156 K CB -0.340 32.210 32.500 0.084 0.000 0.729 156 K HN 0.255 nan 8.250 nan 0.000 0.451 157 A N 0.523 123.460 122.820 0.194 0.000 2.406 157 A HA 0.363 4.680 4.320 -0.005 0.000 0.243 157 A C 1.616 179.269 177.584 0.116 0.000 1.082 157 A CA 0.443 52.592 52.037 0.188 0.000 0.786 157 A CB 0.158 19.324 19.000 0.276 0.000 1.029 157 A HN 0.276 nan 8.150 nan 0.000 0.495 158 G N 0.077 108.931 108.800 0.090 0.000 2.459 158 G HA2 0.110 4.067 3.960 -0.005 0.000 0.217 158 G HA3 0.110 4.067 3.960 -0.005 0.000 0.217 158 G C 0.786 175.731 174.900 0.075 0.000 1.183 158 G CA 1.660 46.801 45.100 0.070 0.000 0.776 158 G HN 1.513 nan 8.290 nan 0.000 0.552 159 T N -2.545 112.061 114.554 0.086 0.000 2.886 159 T HA 0.585 4.932 4.350 -0.005 0.000 0.292 159 T C -1.129 173.638 174.700 0.112 0.000 1.012 159 T CA -0.836 61.319 62.100 0.092 0.000 0.982 159 T CB 2.446 71.363 68.868 0.082 0.000 1.018 159 T HN 0.201 nan 8.240 nan 0.000 0.451 160 V N 3.734 123.724 119.914 0.126 0.000 2.334 160 V HA 0.422 4.539 4.120 -0.005 0.000 0.281 160 V C -0.662 175.527 176.094 0.159 0.000 1.016 160 V CA -0.845 61.540 62.300 0.141 0.000 0.832 160 V CB 0.726 32.670 31.823 0.203 0.000 0.999 160 V HN 0.765 nan 8.190 nan 0.000 0.439 161 L N 6.037 127.307 121.223 0.079 0.000 2.270 161 L HA 0.498 4.835 4.340 -0.005 0.000 0.286 161 L C -0.221 176.572 176.870 -0.129 0.000 1.059 161 L CA 0.156 55.021 54.840 0.042 0.000 0.839 161 L CB -0.036 42.090 42.059 0.111 0.000 1.221 161 L HN 0.385 nan 8.230 nan 0.000 0.431 162 F N 4.062 123.928 119.950 -0.141 0.000 2.389 162 F HA 0.440 4.964 4.527 -0.005 0.000 0.337 162 F C 0.662 176.315 175.800 -0.245 0.000 1.112 162 F CA -0.137 57.761 58.000 -0.169 0.000 1.192 162 F CB 0.780 39.735 39.000 -0.075 0.000 1.185 162 F HN 0.191 nan 8.300 nan 0.000 0.552 163 I N 4.037 124.553 120.570 -0.089 0.000 2.517 163 I HA 0.298 4.464 4.170 -0.005 0.000 0.280 163 I C -0.884 175.220 176.117 -0.021 0.000 1.061 163 I CA -0.657 60.584 61.300 -0.098 0.000 1.091 163 I CB 1.071 38.978 38.000 -0.155 0.000 1.205 163 I HN 0.588 nan 8.210 nan 0.000 0.459 164 K N 4.390 124.794 120.400 0.006 0.000 2.466 164 K HA 0.665 4.982 4.320 -0.005 0.000 0.260 164 K C -0.064 176.610 176.600 0.124 0.000 1.011 164 K CA -1.043 55.281 56.287 0.062 0.000 0.871 164 K CB 2.146 34.702 32.500 0.094 0.000 1.404 164 K HN 0.253 nan 8.250 nan 0.000 0.450 165 R N 0.247 120.818 120.500 0.119 0.000 2.062 165 R HA -0.011 4.326 4.340 -0.005 0.000 0.229 165 R C 0.950 177.343 176.300 0.155 0.000 1.128 165 R CA 1.635 57.809 56.100 0.123 0.000 0.960 165 R CB -0.084 30.246 30.300 0.051 0.000 0.855 165 R HN 0.811 nan 8.270 nan 0.000 0.432 166 S N -1.507 114.256 115.700 0.104 0.000 2.851 166 S HA 0.291 4.758 4.470 -0.005 0.000 0.317 166 S C 0.536 175.144 174.600 0.014 0.000 1.144 166 S CA -0.901 57.264 58.200 -0.058 0.000 0.862 166 S CB 1.244 64.397 63.200 -0.079 0.000 1.259 166 S HN -0.128 nan 8.310 nan 0.000 0.564 167 M N 1.061 120.591 119.600 -0.117 0.000 2.618 167 M HA 0.263 4.740 4.480 -0.005 0.000 0.240 167 M C 1.038 177.314 176.300 -0.040 0.000 1.123 167 M CA 0.183 55.409 55.300 -0.122 0.000 1.060 167 M CB -1.279 31.247 32.600 -0.122 0.000 1.535 167 M HN 0.869 nan 8.290 nan 0.000 0.507 168 A N 0.729 123.549 122.820 -0.001 0.000 2.492 168 A HA 0.210 4.527 4.320 -0.005 0.000 0.236 168 A C 0.757 178.408 177.584 0.113 0.000 1.078 168 A CA 0.083 52.150 52.037 0.050 0.000 0.773 168 A CB 0.165 19.189 19.000 0.041 0.000 1.023 168 A HN 0.373 nan 8.150 nan 0.000 0.504 169 S N -0.420 115.352 115.700 0.119 0.000 2.617 169 S HA 0.472 4.939 4.470 -0.005 0.000 0.259 169 S C 1.112 175.805 174.600 0.155 0.000 1.301 169 S CA -0.066 58.224 58.200 0.150 0.000 0.984 169 S CB 0.822 64.081 63.200 0.100 0.000 0.954 169 S HN 1.140 nan 8.310 nan 0.000 0.572 170 G N -0.701 108.198 108.800 0.164 0.000 2.531 170 G HA2 0.260 4.217 3.960 -0.005 0.000 0.253 170 G HA3 0.260 4.217 3.960 -0.005 0.000 0.253 170 G C 0.383 175.372 174.900 0.149 0.000 1.439 170 G CA -0.227 44.977 45.100 0.173 0.000 1.056 170 G HN 0.733 nan 8.290 nan 0.000 0.555 171 Y N 0.567 120.888 120.300 0.035 0.000 2.207 171 Y HA -0.077 4.469 4.550 -0.005 0.000 0.287 171 Y C 2.827 178.732 175.900 0.009 0.000 1.156 171 Y CA 2.235 60.334 58.100 -0.001 0.000 1.182 171 Y CB -0.132 38.300 38.460 -0.047 0.000 0.979 171 Y HN 0.315 nan 8.280 nan 0.000 0.521 172 A N -0.177 122.744 122.820 0.169 0.000 2.015 172 A HA 0.129 4.446 4.320 -0.005 0.000 0.219 172 A C 1.953 179.543 177.584 0.010 0.000 1.163 172 A CA 1.277 53.373 52.037 0.099 0.000 0.646 172 A CB -1.373 17.696 19.000 0.114 0.000 0.806 172 A HN 1.014 nan 8.150 nan 0.000 0.448 173 G N -1.948 106.860 108.800 0.013 0.000 2.149 173 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.235 173 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.235 173 G C -0.102 174.818 174.900 0.034 0.000 1.018 173 G CA 0.146 45.252 45.100 0.010 0.000 0.728 173 G HN 1.144 nan 8.290 nan 0.000 0.508 174 V N -0.641 119.306 119.914 0.055 0.000 2.876 174 V HA 0.565 4.682 4.120 -0.005 0.000 0.312 174 V C 0.144 176.285 176.094 0.078 0.000 1.085 174 V CA -1.282 61.049 62.300 0.052 0.000 0.945 174 V CB 2.100 33.943 31.823 0.035 0.000 1.017 174 V HN 0.325 nan 8.190 nan 0.000 0.428 175 E N 2.276 122.528 120.200 0.087 0.000 2.301 175 E HA 0.229 4.576 4.350 -0.005 0.000 0.275 175 E C -0.547 176.034 176.600 -0.031 0.000 1.030 175 E CA -0.564 55.919 56.400 0.139 0.000 0.852 175 E CB 1.123 30.979 29.700 0.260 0.000 1.060 175 E HN 0.580 nan 8.360 nan 0.000 0.401 176 N N 2.325 120.832 118.700 -0.322 0.000 2.513 176 N HA -0.061 4.676 4.740 -0.005 0.000 0.268 176 N C 0.578 175.828 175.510 -0.434 0.000 1.180 176 N CA 0.295 52.985 53.050 -0.600 0.000 0.948 176 N CB 0.910 38.644 38.487 -1.254 0.000 1.083 176 N HN 0.455 nan 8.380 nan 0.000 0.455 177 E N 3.015 123.092 120.200 -0.205 0.000 2.274 177 E HA -0.068 4.279 4.350 -0.005 0.000 0.194 177 E C 1.575 178.149 176.600 -0.043 0.000 0.996 177 E CA 0.362 56.735 56.400 -0.045 0.000 0.840 177 E CB 0.151 29.828 29.700 -0.037 0.000 0.772 177 E HN 0.629 nan 8.360 nan 0.000 0.491 178 L N 0.155 121.253 121.223 -0.208 0.000 2.187 178 L HA -0.191 4.146 4.340 -0.005 0.000 0.213 178 L C 2.163 178.944 176.870 -0.148 0.000 1.100 178 L CA 0.771 55.515 54.840 -0.160 0.000 0.765 178 L CB -0.442 41.539 42.059 -0.130 0.000 0.904 178 L HN 0.069 nan 8.230 nan 0.000 0.437 179 F N -0.600 119.203 119.950 -0.244 0.000 2.161 179 F HA -0.167 4.357 4.527 -0.005 0.000 0.300 179 F C 1.567 177.146 175.800 -0.367 0.000 1.089 179 F CA 0.686 58.452 58.000 -0.391 0.000 1.282 179 F CB -1.033 37.708 39.000 -0.432 0.000 1.010 179 F HN -0.048 nan 8.300 nan 0.000 0.485 180 F N 0.571 120.570 119.950 0.081 0.000 2.974 180 F HA 0.356 4.880 4.527 -0.005 0.000 0.292 180 F C 0.752 176.563 175.800 0.018 0.000 1.209 180 F CA -0.121 57.907 58.000 0.047 0.000 1.366 180 F CB -0.197 38.825 39.000 0.038 0.000 1.033 180 F HN -0.233 nan 8.300 nan 0.000 0.516 181 R N -0.001 120.567 120.500 0.114 0.000 2.716 181 R HA 0.337 4.674 4.340 -0.005 0.000 0.271 181 R C -0.728 175.604 176.300 0.054 0.000 1.028 181 R CA -0.654 55.494 56.100 0.081 0.000 0.883 181 R CB 1.104 31.445 30.300 0.067 0.000 1.250 181 R HN 0.186 nan 8.270 nan 0.000 0.465 182 N N 0.049 118.780 118.700 0.052 0.000 6.681 182 N HA -0.218 4.518 4.740 -0.005 0.000 0.407 182 N C -1.365 174.176 175.510 0.051 0.000 0.934 182 N CA 0.703 53.784 53.050 0.052 0.000 1.206 182 N CB -0.540 37.985 38.487 0.063 0.000 0.835 182 N HN 0.717 nan 8.380 nan 0.000 0.310 183 N N 0.774 119.509 118.700 0.058 0.000 3.245 183 N HA 0.128 4.865 4.740 -0.005 0.000 0.296 183 N C -0.868 174.692 175.510 0.083 0.000 1.254 183 N CA 0.490 53.578 53.050 0.063 0.000 1.190 183 N CB -0.259 38.266 38.487 0.062 0.000 1.460 183 N HN 0.265 nan 8.380 nan 0.000 0.538 184 T N 1.419 116.019 114.554 0.078 0.000 2.794 184 T HA 0.454 4.801 4.350 -0.005 0.000 0.280 184 T C 0.360 175.090 174.700 0.050 0.000 0.987 184 T CA -0.368 61.796 62.100 0.107 0.000 0.993 184 T CB 1.734 70.652 68.868 0.083 0.000 0.939 184 T HN 0.091 nan 8.240 nan 0.000 0.449 185 M N 3.491 123.130 119.600 0.065 0.000 2.321 185 M HA 0.460 4.937 4.480 -0.005 0.000 0.315 185 M C -0.866 175.371 176.300 -0.105 0.000 1.052 185 M CA -0.956 54.331 55.300 -0.021 0.000 0.936 185 M CB 1.910 34.515 32.600 0.008 0.000 1.639 185 M HN 0.255 nan 8.290 nan 0.000 0.433 186 M N 4.779 124.191 119.600 -0.314 0.000 2.206 186 M HA 0.282 4.759 4.480 -0.005 0.000 0.353 186 M C -0.877 175.010 176.300 -0.688 0.000 1.242 186 M CA -0.720 54.157 55.300 -0.705 0.000 1.179 186 M CB -0.551 31.264 32.600 -1.308 0.000 1.374 186 M HN 0.414 nan 8.290 nan 0.000 0.427 187 L N 4.443 125.434 121.223 -0.386 0.000 2.404 187 L HA 0.285 4.622 4.340 -0.005 0.000 0.277 187 L C -0.356 176.406 176.870 -0.181 0.000 1.184 187 L CA 0.342 55.060 54.840 -0.204 0.000 1.013 187 L CB -1.273 40.741 42.059 -0.075 0.000 1.318 187 L HN 0.373 nan 8.230 nan 0.000 0.435 188 F N 1.976 121.905 119.950 -0.036 0.000 2.466 188 F HA 0.513 5.037 4.527 -0.005 0.000 0.363 188 F C 1.267 177.048 175.800 -0.032 0.000 1.109 188 F CA 0.419 58.389 58.000 -0.050 0.000 1.161 188 F CB 0.611 39.570 39.000 -0.068 0.000 1.117 188 F HN 0.562 nan 8.300 nan 0.000 0.539 189 G N 3.020 111.922 108.800 0.170 0.000 2.345 189 G HA2 0.086 4.043 3.960 -0.005 0.000 0.285 189 G HA3 0.086 4.043 3.960 -0.005 0.000 0.285 189 G C -2.156 172.779 174.900 0.059 0.000 1.297 189 G CA -1.147 44.008 45.100 0.092 0.000 0.875 189 G HN 0.439 nan 8.290 nan 0.000 0.506 190 D N -0.114 120.310 120.400 0.039 0.000 2.302 190 D HA 0.600 5.237 4.640 -0.005 0.000 0.248 190 D C 1.356 177.672 176.300 0.026 0.000 1.094 190 D CA 0.727 54.742 54.000 0.025 0.000 0.897 190 D CB 1.570 42.381 40.800 0.018 0.000 1.200 190 D HN 0.711 nan 8.370 nan 0.000 0.429 191 A N 4.071 126.901 122.820 0.017 0.000 1.968 191 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 191 A C 1.945 179.555 177.584 0.044 0.000 1.169 191 A CA 1.177 53.228 52.037 0.023 0.000 0.638 191 A CB -0.396 18.605 19.000 0.002 0.000 0.812 191 A HN 0.669 nan 8.150 nan 0.000 0.446 192 K N -0.026 120.394 120.400 0.034 0.000 2.025 192 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 192 K C 1.980 178.605 176.600 0.043 0.000 1.049 192 K CA 1.595 57.907 56.287 0.042 0.000 0.933 192 K CB -0.142 32.379 32.500 0.035 0.000 0.714 192 K HN 0.416 nan 8.250 nan 0.000 0.438 193 K N 0.056 120.477 120.400 0.034 0.000 2.062 193 K HA -0.086 4.231 4.320 -0.005 0.000 0.205 193 K C 2.136 178.756 176.600 0.033 0.000 1.051 193 K CA 1.432 57.736 56.287 0.029 0.000 0.941 193 K CB -0.059 32.455 32.500 0.023 0.000 0.719 193 K HN 0.181 nan 8.250 nan 0.000 0.440 194 M N 0.621 120.246 119.600 0.042 0.000 2.349 194 M HA -0.109 4.368 4.480 -0.005 0.000 0.266 194 M C 1.521 177.863 176.300 0.071 0.000 1.076 194 M CA 1.341 56.670 55.300 0.049 0.000 1.126 194 M CB 0.138 32.768 32.600 0.051 0.000 1.392 194 M HN 0.052 nan 8.290 nan 0.000 0.440 195 T N 0.099 114.709 114.554 0.093 0.000 2.821 195 T HA -0.131 4.216 4.350 -0.005 0.000 0.267 195 T C 1.476 176.201 174.700 0.042 0.000 1.046 195 T CA 1.496 63.657 62.100 0.102 0.000 1.139 195 T CB -0.256 68.691 68.868 0.131 0.000 0.871 195 T HN 0.504 nan 8.240 nan 0.000 0.454 196 E N 1.088 121.310 120.200 0.036 0.000 2.077 196 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 196 E C 2.502 179.104 176.600 0.004 0.000 0.989 196 E CA 1.016 57.427 56.400 0.019 0.000 0.800 196 E CB -0.108 29.605 29.700 0.022 0.000 0.746 196 E HN 0.544 nan 8.360 nan 0.000 0.452 197 Q N 0.238 120.041 119.800 0.006 0.000 2.124 197 Q HA -0.133 4.204 4.340 -0.005 0.000 0.202 197 Q C 2.153 178.137 176.000 -0.028 0.000 0.977 197 Q CA 0.998 56.796 55.803 -0.009 0.000 0.850 197 Q CB -0.023 28.713 28.738 -0.004 0.000 0.901 197 Q HN 0.319 nan 8.270 nan 0.000 0.429 198 I N -0.381 120.176 120.570 -0.022 0.000 2.179 198 I HA -0.273 3.894 4.170 -0.005 0.000 0.242 198 I C 2.083 178.161 176.117 -0.064 0.000 1.088 198 I CA 0.860 62.130 61.300 -0.051 0.000 1.357 198 I CB -0.233 37.746 38.000 -0.036 0.000 1.051 198 I HN 0.044 nan 8.210 nan 0.000 0.409 199 V N 0.389 120.274 119.914 -0.048 0.000 2.392 199 V HA -0.334 3.783 4.120 -0.005 0.000 0.249 199 V C 2.397 178.467 176.094 -0.040 0.000 1.059 199 V CA 1.896 64.168 62.300 -0.046 0.000 1.051 199 V CB -0.735 31.071 31.823 -0.029 0.000 0.658 199 V HN 0.495 nan 8.190 nan 0.000 0.455 200 Q N -0.415 119.365 119.800 -0.033 0.000 2.119 200 Q HA -0.121 4.215 4.340 -0.005 0.000 0.201 200 Q C 2.399 178.374 176.000 -0.041 0.000 0.972 200 Q CA 1.625 57.410 55.803 -0.030 0.000 0.847 200 Q CB -0.375 28.349 28.738 -0.023 0.000 0.903 200 Q HN 0.681 nan 8.270 nan 0.000 0.433 201 A N 0.556 123.339 122.820 -0.062 0.000 1.969 201 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 201 A C 1.933 179.470 177.584 -0.079 0.000 1.169 201 A CA 1.082 53.065 52.037 -0.090 0.000 0.635 201 A CB -0.332 18.576 19.000 -0.154 0.000 0.810 201 A HN 0.286 nan 8.150 nan 0.000 0.445 202 M N -0.868 118.691 119.600 -0.069 0.000 2.492 202 M HA 0.042 4.519 4.480 -0.005 0.000 0.262 202 M C -0.050 176.233 176.300 -0.029 0.000 1.090 202 M CA 0.409 55.679 55.300 -0.050 0.000 1.110 202 M CB -0.582 31.982 32.600 -0.060 0.000 1.407 202 M HN 0.565 nan 8.290 nan 0.000 0.470 203 N N 0.000 118.684 118.700 -0.027 0.000 1.763 203 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 203 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 203 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667