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 3bim_1_G 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 0.000 174.610 174.600 0.016 0.000 1.055 7 S CA 0.000 58.206 58.200 0.010 0.000 1.107 7 S CB 0.000 63.206 63.200 0.010 0.000 0.593 8 Q N 1.990 121.803 119.800 0.021 0.000 2.364 8 Q HA 0.560 4.900 4.340 -0.000 0.000 0.257 8 Q C -2.068 173.958 176.000 0.043 0.000 0.956 8 Q CA -0.512 55.311 55.803 0.033 0.000 0.924 8 Q CB 1.061 29.815 28.738 0.027 0.000 1.413 8 Q HN 0.712 nan 8.270 nan 0.000 0.418 9 I N 2.850 123.468 120.570 0.079 0.000 2.378 9 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 9 I C -0.333 175.888 176.117 0.173 0.000 0.992 9 I CA -0.757 60.601 61.300 0.096 0.000 1.154 9 I CB 1.962 40.030 38.000 0.114 0.000 1.315 9 I HN 0.601 nan 8.210 nan 0.000 0.448 10 Q N 4.857 124.718 119.800 0.101 0.000 2.278 10 Q HA 0.410 4.750 4.340 -0.000 0.000 0.257 10 Q C -1.475 174.614 176.000 0.149 0.000 0.928 10 Q CA -0.622 55.272 55.803 0.150 0.000 0.932 10 Q CB 1.114 29.897 28.738 0.074 0.000 1.221 10 Q HN 0.462 nan 8.270 nan 0.000 0.434 11 F N 2.570 122.525 119.950 0.009 0.000 2.334 11 F HA 0.125 4.652 4.527 -0.000 0.000 0.365 11 F C 1.488 177.321 175.800 0.055 0.000 1.124 11 F CA -0.383 57.629 58.000 0.019 0.000 1.166 11 F CB 0.972 39.966 39.000 -0.010 0.000 1.355 11 F HN 0.651 nan 8.300 nan 0.000 0.532 12 T N -0.883 113.739 114.554 0.113 0.000 2.977 12 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 12 T C 1.310 176.069 174.700 0.098 0.000 1.105 12 T CA 0.953 63.104 62.100 0.084 0.000 1.116 12 T CB -0.248 68.636 68.868 0.027 0.000 0.878 12 T HN 0.601 nan 8.240 nan 0.000 0.509 13 R N -0.829 119.754 120.500 0.138 0.000 2.509 13 R HA 0.309 4.649 4.340 -0.000 0.000 0.300 13 R C 1.590 177.989 176.300 0.165 0.000 0.985 13 R CA -0.177 55.995 56.100 0.119 0.000 1.092 13 R CB -0.437 29.914 30.300 0.086 0.000 1.237 13 R HN 0.353 nan 8.270 nan 0.000 0.546 14 H N 2.608 121.742 119.070 0.106 0.000 2.270 14 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 14 H C 2.055 177.394 175.328 0.017 0.000 1.077 14 H CA 2.314 58.399 56.048 0.062 0.000 1.294 14 H CB -0.123 29.669 29.762 0.050 0.000 1.371 14 H HN 0.221 nan 8.280 nan 0.000 0.491 15 A N -0.358 122.374 122.820 -0.147 0.000 1.892 15 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 15 A C 2.765 180.262 177.584 -0.145 0.000 1.188 15 A CA 2.469 54.374 52.037 -0.221 0.000 0.631 15 A CB -1.453 17.477 19.000 -0.117 0.000 0.822 15 A HN 0.561 nan 8.150 nan 0.000 0.447 16 S N -0.457 115.206 115.700 -0.062 0.000 2.370 16 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 16 S C 1.700 176.282 174.600 -0.029 0.000 1.033 16 S CA 1.819 59.997 58.200 -0.037 0.000 1.011 16 S CB -0.587 62.611 63.200 -0.003 0.000 0.852 16 S HN 0.582 nan 8.310 nan 0.000 0.457 17 D N 0.679 121.074 120.400 -0.009 0.000 2.097 17 D HA -0.062 4.578 4.640 -0.000 0.000 0.195 17 D C 2.176 178.460 176.300 -0.027 0.000 0.989 17 D CA 1.243 55.250 54.000 0.012 0.000 0.827 17 D CB -0.672 40.174 40.800 0.078 0.000 0.966 17 D HN 0.320 nan 8.370 nan 0.000 0.456 18 V N 1.296 121.145 119.914 -0.110 0.000 2.252 18 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 18 V C 2.586 178.630 176.094 -0.083 0.000 1.056 18 V CA 1.235 63.456 62.300 -0.133 0.000 1.022 18 V CB -0.514 31.149 31.823 -0.266 0.000 0.641 18 V HN 0.123 nan 8.190 nan 0.000 0.445 19 L N -0.876 120.293 121.223 -0.090 0.000 2.083 19 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 19 L C 2.172 179.045 176.870 0.006 0.000 1.083 19 L CA 1.673 56.479 54.840 -0.057 0.000 0.752 19 L CB -0.563 41.444 42.059 -0.087 0.000 0.899 19 L HN 0.225 nan 8.230 nan 0.000 0.433 20 L N -0.417 120.806 121.223 -0.000 0.000 2.079 20 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 20 L C 2.240 179.129 176.870 0.032 0.000 1.081 20 L CA 1.586 56.439 54.840 0.021 0.000 0.752 20 L CB -0.679 41.388 42.059 0.014 0.000 0.896 20 L HN 0.374 nan 8.230 nan 0.000 0.433 21 N N -0.896 117.815 118.700 0.020 0.000 2.171 21 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 21 N C 1.923 177.456 175.510 0.038 0.000 1.021 21 N CA 1.092 54.154 53.050 0.020 0.000 0.854 21 N CB -0.276 38.213 38.487 0.003 0.000 0.994 21 N HN 0.296 nan 8.380 nan 0.000 0.426 22 L N 1.219 122.471 121.223 0.048 0.000 2.043 22 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 22 L C 2.201 179.241 176.870 0.282 0.000 1.075 22 L CA 1.182 56.096 54.840 0.124 0.000 0.752 22 L CB -0.505 41.610 42.059 0.093 0.000 0.891 22 L HN 0.324 nan 8.230 nan 0.000 0.432 23 N N 0.188 119.040 118.700 0.253 0.000 2.084 23 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 23 N C 2.002 177.522 175.510 0.017 0.000 1.030 23 N CA 1.321 54.457 53.050 0.143 0.000 0.849 23 N CB 0.089 38.648 38.487 0.119 0.000 1.012 23 N HN 0.364 nan 8.380 nan 0.000 0.423 24 R N 0.661 121.182 120.500 0.035 0.000 2.148 24 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 24 R C 2.191 178.504 176.300 0.022 0.000 1.088 24 R CA 0.568 56.676 56.100 0.013 0.000 0.985 24 R CB -0.655 29.653 30.300 0.013 0.000 0.880 24 R HN 0.284 nan 8.270 nan 0.000 0.451 25 L N 1.009 122.265 121.223 0.056 0.000 2.046 25 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 25 L C 3.074 180.019 176.870 0.125 0.000 1.077 25 L CA 1.658 56.553 54.840 0.091 0.000 0.747 25 L CB -0.477 41.630 42.059 0.081 0.000 0.896 25 L HN 0.239 nan 8.230 nan 0.000 0.432 26 R N 0.440 120.998 120.500 0.096 0.000 2.062 26 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 26 R C 2.476 178.698 176.300 -0.130 0.000 1.136 26 R CA 1.871 57.897 56.100 -0.122 0.000 0.948 26 R CB -0.218 29.754 30.300 -0.547 0.000 0.845 26 R HN 0.391 nan 8.270 nan 0.000 0.430 27 S N 0.207 115.842 115.700 -0.108 0.000 2.465 27 S HA -0.103 4.367 4.470 -0.000 0.000 0.241 27 S C 1.545 176.120 174.600 -0.042 0.000 1.000 27 S CA 1.058 59.215 58.200 -0.073 0.000 0.964 27 S CB -0.196 62.972 63.200 -0.053 0.000 0.763 27 S HN 0.424 nan 8.310 nan 0.000 0.512 28 R N 0.544 121.029 120.500 -0.024 0.000 2.472 28 R HA 0.203 4.543 4.340 -0.000 0.000 0.279 28 R C -0.411 175.884 176.300 -0.008 0.000 0.953 28 R CA 0.374 56.466 56.100 -0.012 0.000 1.088 28 R CB 0.129 30.428 30.300 -0.002 0.000 1.197 28 R HN 0.301 nan 8.270 nan 0.000 0.536 29 D N 0.710 121.100 120.400 -0.017 0.000 2.835 29 D HA -0.167 4.473 4.640 -0.000 0.000 0.230 29 D C -1.053 175.259 176.300 0.020 0.000 1.130 29 D CA 0.526 54.513 54.000 -0.021 0.000 0.738 29 D CB -1.001 39.782 40.800 -0.028 0.000 1.090 29 D HN 0.232 nan 8.370 nan 0.000 0.433 30 I N 0.867 121.479 120.570 0.070 0.000 2.304 30 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 30 I C 1.593 177.817 176.117 0.180 0.000 1.018 30 I CA -0.478 60.875 61.300 0.089 0.000 1.260 30 I CB 1.019 39.052 38.000 0.055 0.000 1.390 30 I HN 0.249 nan 8.210 nan 0.000 0.475 31 L N 4.086 125.381 121.223 0.119 0.000 4.813 31 L HA -0.232 4.108 4.340 -0.000 0.000 0.434 31 L C 0.734 177.769 176.870 0.275 0.000 1.106 31 L CA 0.664 55.584 54.840 0.133 0.000 0.991 31 L CB -1.484 40.610 42.059 0.059 0.000 2.005 31 L HN 0.855 nan 8.230 nan 0.000 0.817 32 T N -2.441 112.236 114.554 0.205 0.000 2.905 32 T HA 0.238 4.588 4.350 -0.000 0.000 0.299 32 T C 0.749 175.436 174.700 -0.022 0.000 1.024 32 T CA 0.202 62.233 62.100 -0.115 0.000 1.151 32 T CB 0.771 69.503 68.868 -0.227 0.000 0.987 32 T HN 0.381 nan 8.240 nan 0.000 0.535 33 D N 0.862 121.238 120.400 -0.041 0.000 2.540 33 D HA 0.297 4.937 4.640 -0.000 0.000 0.229 33 D C -0.069 176.189 176.300 -0.070 0.000 1.250 33 D CA -0.387 53.587 54.000 -0.043 0.000 0.817 33 D CB 0.149 40.921 40.800 -0.046 0.000 1.060 33 D HN 0.495 nan 8.370 nan 0.000 0.508 34 V N 0.322 120.196 119.914 -0.067 0.000 2.969 34 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 34 V C -1.616 174.490 176.094 0.020 0.000 1.192 34 V CA -0.822 61.466 62.300 -0.020 0.000 0.962 34 V CB 2.444 34.242 31.823 -0.041 0.000 1.045 34 V HN -0.013 nan 8.190 nan 0.000 0.428 35 V N 6.370 126.320 119.914 0.059 0.000 2.398 35 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 35 V C -0.331 175.843 176.094 0.132 0.000 1.026 35 V CA -0.742 61.610 62.300 0.088 0.000 0.868 35 V CB 1.530 33.386 31.823 0.056 0.000 0.982 35 V HN 0.603 nan 8.190 nan 0.000 0.443 36 I N 5.371 126.051 120.570 0.184 0.000 2.301 36 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 36 I C 0.107 176.313 176.117 0.148 0.000 1.046 36 I CA -0.502 60.894 61.300 0.160 0.000 1.282 36 I CB 1.198 39.284 38.000 0.143 0.000 1.409 36 I HN 0.322 nan 8.210 nan 0.000 0.484 37 V N 7.528 127.488 119.914 0.077 0.000 2.385 37 V HA 0.296 4.416 4.120 -0.000 0.000 0.269 37 V C 0.329 176.433 176.094 0.017 0.000 1.043 37 V CA -0.602 61.733 62.300 0.057 0.000 0.906 37 V CB 1.519 33.362 31.823 0.033 0.000 0.995 37 V HN 0.417 nan 8.190 nan 0.000 0.467 38 V N 4.552 124.506 119.914 0.067 0.000 2.266 38 V HA 0.448 4.568 4.120 -0.000 0.000 0.271 38 V C 0.657 176.785 176.094 0.057 0.000 1.032 38 V CA 0.222 62.540 62.300 0.030 0.000 0.806 38 V CB -0.043 31.811 31.823 0.052 0.000 1.052 38 V HN 1.116 nan 8.190 nan 0.000 0.449 39 S N 3.653 119.360 115.700 0.012 0.000 4.151 39 S HA -0.304 4.166 4.470 -0.000 0.000 0.603 39 S C 1.939 176.545 174.600 0.010 0.000 1.878 39 S CA 1.672 59.877 58.200 0.008 0.000 4.246 39 S CB -0.711 62.497 63.200 0.013 0.000 0.211 39 S HN 0.850 nan 8.310 nan 0.000 0.469 40 R N 2.570 123.076 120.500 0.011 0.000 2.066 40 R HA 0.243 4.583 4.340 -0.000 0.000 0.224 40 R C 0.622 176.908 176.300 -0.022 0.000 1.122 40 R CA 0.731 56.828 56.100 -0.006 0.000 0.974 40 R CB -0.800 29.495 30.300 -0.009 0.000 0.871 40 R HN 0.694 nan 8.270 nan 0.000 0.435 41 E N 2.004 122.193 120.200 -0.019 0.000 2.418 41 E HA 0.029 4.379 4.350 -0.000 0.000 0.261 41 E C -0.326 176.184 176.600 -0.150 0.000 1.070 41 E CA 0.425 56.755 56.400 -0.117 0.000 0.931 41 E CB 0.500 30.145 29.700 -0.091 0.000 0.954 41 E HN 0.178 nan 8.360 nan 0.000 0.439 42 Q N 1.279 120.843 119.800 -0.394 0.000 2.323 42 Q HA 0.409 4.748 4.340 -0.000 0.000 0.271 42 Q C -1.456 174.269 176.000 -0.459 0.000 1.048 42 Q CA -0.532 55.127 55.803 -0.241 0.000 0.792 42 Q CB 1.513 30.169 28.738 -0.136 0.000 1.280 42 Q HN 0.341 nan 8.270 nan 0.000 0.441 43 F N 1.332 121.329 119.950 0.077 0.000 2.539 43 F HA 0.458 4.985 4.527 -0.000 0.000 0.318 43 F C 0.146 175.987 175.800 0.069 0.000 1.135 43 F CA -0.995 57.077 58.000 0.119 0.000 0.915 43 F CB 1.310 40.492 39.000 0.304 0.000 1.176 43 F HN 0.152 nan 8.300 nan 0.000 0.440 44 R N 2.195 122.781 120.500 0.142 0.000 2.441 44 R HA 0.857 5.197 4.340 -0.000 0.000 0.284 44 R C -0.311 175.978 176.300 -0.018 0.000 1.070 44 R CA -0.410 55.704 56.100 0.024 0.000 1.047 44 R CB 1.361 31.631 30.300 -0.050 0.000 1.016 44 R HN 0.845 nan 8.270 nan 0.000 0.477 45 A N 1.639 124.405 122.820 -0.091 0.000 2.557 45 A HA 0.494 4.814 4.320 -0.000 0.000 0.292 45 A C -1.573 175.825 177.584 -0.311 0.000 1.139 45 A CA -0.864 51.078 52.037 -0.158 0.000 0.665 45 A CB 1.037 20.085 19.000 0.082 0.000 1.285 45 A HN 0.810 nan 8.150 nan 0.000 0.433 46 H N 1.032 120.192 119.070 0.149 0.000 2.594 46 H HA 0.361 4.917 4.556 -0.000 0.000 0.304 46 H C 0.828 176.094 175.328 -0.103 0.000 1.068 46 H CA -0.446 55.611 56.048 0.017 0.000 1.308 46 H CB 1.390 31.186 29.762 0.057 0.000 1.409 46 H HN 0.671 nan 8.280 nan 0.000 0.460 47 K N 1.256 121.559 120.400 -0.161 0.000 2.107 47 K HA -0.214 4.106 4.320 -0.000 0.000 0.211 47 K C 1.788 178.285 176.600 -0.172 0.000 1.049 47 K CA 2.260 58.300 56.287 -0.412 0.000 0.927 47 K CB -0.132 31.902 32.500 -0.777 0.000 0.714 47 K HN 0.721 nan 8.250 nan 0.000 0.452 48 T N -1.171 113.336 114.554 -0.079 0.000 2.951 48 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 48 T C 2.042 176.729 174.700 -0.021 0.000 1.073 48 T CA 0.813 62.897 62.100 -0.025 0.000 1.134 48 T CB -0.321 68.528 68.868 -0.031 0.000 0.884 48 T HN -0.071 nan 8.240 nan 0.000 0.479 49 V N 1.588 121.474 119.914 -0.047 0.000 2.453 49 V HA -0.019 4.101 4.120 -0.000 0.000 0.247 49 V C 2.668 178.697 176.094 -0.108 0.000 1.048 49 V CA 1.182 63.394 62.300 -0.148 0.000 1.049 49 V CB -0.703 30.920 31.823 -0.333 0.000 0.672 49 V HN 0.455 nan 8.190 nan 0.000 0.457 50 L N -0.739 120.448 121.223 -0.061 0.000 1.989 50 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 50 L C 2.536 179.541 176.870 0.226 0.000 1.071 50 L CA 1.941 56.783 54.840 0.005 0.000 0.749 50 L CB -0.637 41.227 42.059 -0.325 0.000 0.890 50 L HN 0.303 nan 8.230 nan 0.000 0.431 51 M N -0.490 119.265 119.600 0.259 0.000 2.358 51 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 51 M C 2.150 178.589 176.300 0.233 0.000 1.064 51 M CA 1.522 57.031 55.300 0.348 0.000 1.093 51 M CB -0.522 32.299 32.600 0.368 0.000 1.401 51 M HN 0.297 nan 8.290 nan 0.000 0.440 52 A N -1.150 121.741 122.820 0.118 0.000 2.195 52 A HA 0.020 4.340 4.320 -0.000 0.000 0.210 52 A C 1.976 179.585 177.584 0.040 0.000 1.165 52 A CA 0.448 52.513 52.037 0.048 0.000 0.806 52 A CB -0.382 18.610 19.000 -0.014 0.000 0.847 52 A HN 0.584 nan 8.150 nan 0.000 0.482 53 C N -1.086 118.263 119.300 0.082 0.000 2.820 53 C HA 0.389 4.849 4.460 -0.000 0.000 0.323 53 C C 1.243 176.348 174.990 0.192 0.000 1.279 53 C CA 0.527 59.615 59.018 0.116 0.000 1.790 53 C CB -0.331 27.461 27.740 0.086 0.000 2.328 53 C HN 0.515 nan 8.230 nan 0.000 0.579 54 S N -0.215 115.624 115.700 0.230 0.000 2.614 54 S HA 0.537 5.007 4.470 -0.000 0.000 0.288 54 S C 0.677 175.390 174.600 0.188 0.000 1.137 54 S CA 0.366 58.697 58.200 0.218 0.000 0.992 54 S CB 1.412 64.800 63.200 0.313 0.000 1.026 54 S HN 0.379 nan 8.310 nan 0.000 0.486 55 G N 3.031 111.888 108.800 0.094 0.000 2.448 55 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.218 55 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.218 55 G C 1.137 176.073 174.900 0.060 0.000 1.135 55 G CA 0.858 46.018 45.100 0.101 0.000 0.784 55 G HN 0.703 nan 8.290 nan 0.000 0.543 56 L N -0.110 121.050 121.223 -0.105 0.000 1.976 56 L HA 0.123 4.463 4.340 -0.000 0.000 0.209 56 L C 2.600 179.333 176.870 -0.227 0.000 1.071 56 L CA 1.740 56.408 54.840 -0.287 0.000 0.746 56 L CB -0.689 41.005 42.059 -0.608 0.000 0.890 56 L HN 0.256 nan 8.230 nan 0.000 0.432 57 F N -1.830 118.081 119.950 -0.066 0.000 2.161 57 F HA -0.306 4.221 4.527 -0.000 0.000 0.300 57 F C 2.424 178.223 175.800 -0.001 0.000 1.089 57 F CA 1.508 59.458 58.000 -0.083 0.000 1.282 57 F CB -0.570 38.516 39.000 0.144 0.000 1.010 57 F HN 0.244 nan 8.300 nan 0.000 0.485 58 Y N 0.729 121.152 120.300 0.206 0.000 2.114 58 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 58 Y C 2.523 178.470 175.900 0.079 0.000 1.165 58 Y CA 1.908 60.099 58.100 0.152 0.000 1.148 58 Y CB -0.776 37.742 38.460 0.098 0.000 0.972 58 Y HN -0.102 nan 8.280 nan 0.000 0.504 59 S N 0.323 115.969 115.700 -0.091 0.000 2.368 59 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 59 S C 2.049 176.517 174.600 -0.220 0.000 1.029 59 S CA 1.406 59.497 58.200 -0.181 0.000 0.988 59 S CB -0.438 62.722 63.200 -0.066 0.000 0.838 59 S HN 0.486 nan 8.310 nan 0.000 0.462 60 I N 0.420 120.835 120.570 -0.258 0.000 2.127 60 I HA -0.202 3.968 4.170 -0.000 0.000 0.241 60 I C 1.580 177.517 176.117 -0.300 0.000 1.075 60 I CA 1.577 62.669 61.300 -0.346 0.000 1.334 60 I CB -0.346 37.313 38.000 -0.568 0.000 1.040 60 I HN 0.264 nan 8.210 nan 0.000 0.405 61 F N -0.532 119.398 119.950 -0.033 0.000 2.748 61 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 61 F C 2.364 178.088 175.800 -0.128 0.000 1.154 61 F CA 0.400 58.369 58.000 -0.051 0.000 1.446 61 F CB -0.257 38.737 39.000 -0.010 0.000 1.112 61 F HN -0.042 nan 8.300 nan 0.000 0.584 62 T N -1.504 112.978 114.554 -0.119 0.000 3.057 62 T HA -0.075 4.275 4.350 -0.000 0.000 0.254 62 T C 0.462 175.095 174.700 -0.111 0.000 1.094 62 T CA 0.139 62.115 62.100 -0.207 0.000 1.088 62 T CB -0.251 68.269 68.868 -0.579 0.000 0.934 62 T HN 0.007 nan 8.240 nan 0.000 0.497 63 D N 2.327 122.675 120.400 -0.088 0.000 2.358 63 D HA -0.008 4.632 4.640 -0.000 0.000 0.258 63 D C 1.295 177.590 176.300 -0.008 0.000 1.223 63 D CA -0.163 53.809 54.000 -0.047 0.000 0.886 63 D CB 1.165 41.931 40.800 -0.056 0.000 1.120 63 D HN 0.172 nan 8.370 nan 0.000 0.482 64 Q N 4.637 124.435 119.800 -0.003 0.000 2.472 64 Q HA -0.046 4.294 4.340 -0.000 0.000 0.208 64 Q C 1.392 177.403 176.000 0.019 0.000 0.958 64 Q CA 0.705 56.516 55.803 0.013 0.000 0.932 64 Q CB -0.379 28.365 28.738 0.009 0.000 1.007 64 Q HN 0.659 nan 8.270 nan 0.000 0.508 65 L N -0.083 121.148 121.223 0.014 0.000 2.179 65 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 65 L C 2.072 178.962 176.870 0.032 0.000 1.096 65 L CA 1.072 55.923 54.840 0.019 0.000 0.779 65 L CB -0.115 41.950 42.059 0.010 0.000 0.922 65 L HN 0.191 nan 8.230 nan 0.000 0.443 66 K N -0.409 120.012 120.400 0.036 0.000 2.323 66 K HA -0.026 4.294 4.320 -0.000 0.000 0.197 66 K C 1.989 178.678 176.600 0.149 0.000 1.043 66 K CA -0.076 56.250 56.287 0.066 0.000 0.997 66 K CB 0.096 32.605 32.500 0.015 0.000 0.807 66 K HN 0.121 nan 8.250 nan 0.000 0.497 67 R N 1.736 122.315 120.500 0.132 0.000 2.134 67 R HA -0.177 4.163 4.340 -0.000 0.000 0.248 67 R C 1.126 177.510 176.300 0.139 0.000 1.143 67 R CA 1.747 57.948 56.100 0.169 0.000 0.957 67 R CB -0.091 30.258 30.300 0.082 0.000 0.867 67 R HN 0.176 nan 8.270 nan 0.000 0.441 68 N N 0.180 118.934 118.700 0.090 0.000 2.280 68 N HA 0.012 4.752 4.740 -0.000 0.000 0.192 68 N C -0.428 175.121 175.510 0.066 0.000 1.109 68 N CA -0.036 53.047 53.050 0.056 0.000 0.855 68 N CB 0.271 38.777 38.487 0.033 0.000 0.974 68 N HN 0.053 nan 8.380 nan 0.000 0.482 69 L N 1.500 122.788 121.223 0.109 0.000 2.490 69 L HA -0.012 4.328 4.340 -0.000 0.000 0.274 69 L C 1.609 178.549 176.870 0.115 0.000 1.201 69 L CA 0.613 55.519 54.840 0.111 0.000 0.869 69 L CB 0.641 42.781 42.059 0.135 0.000 1.123 69 L HN 0.086 nan 8.230 nan 0.000 0.484 70 S N 1.256 117.002 115.700 0.076 0.000 2.578 70 S HA 0.265 4.735 4.470 -0.000 0.000 0.231 70 S C 0.072 174.717 174.600 0.075 0.000 0.994 70 S CA -0.450 57.786 58.200 0.059 0.000 0.956 70 S CB 0.261 63.475 63.200 0.024 0.000 0.870 70 S HN 0.216 nan 8.310 nan 0.000 0.494 71 V N 2.844 122.813 119.914 0.092 0.000 2.531 71 V HA 0.546 4.665 4.120 -0.000 0.000 0.301 71 V C -0.932 175.233 176.094 0.119 0.000 1.034 71 V CA -0.740 61.614 62.300 0.091 0.000 0.865 71 V CB 1.668 33.526 31.823 0.058 0.000 0.995 71 V HN 0.391 nan 8.190 nan 0.000 0.424 72 I N 4.277 124.932 120.570 0.141 0.000 2.418 72 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 72 I C -0.410 175.765 176.117 0.098 0.000 1.008 72 I CA -0.551 60.832 61.300 0.139 0.000 1.104 72 I CB 2.193 40.324 38.000 0.219 0.000 1.264 72 I HN 0.562 nan 8.210 nan 0.000 0.438 73 N N 7.479 126.216 118.700 0.062 0.000 2.469 73 N HA 0.320 5.060 4.740 -0.000 0.000 0.239 73 N C -0.123 175.405 175.510 0.031 0.000 1.053 73 N CA -0.361 52.711 53.050 0.036 0.000 0.937 73 N CB 1.466 39.967 38.487 0.023 0.000 1.163 73 N HN 0.457 nan 8.380 nan 0.000 0.509 74 L N 0.777 122.006 121.223 0.009 0.000 2.483 74 L HA 0.015 4.355 4.340 -0.000 0.000 0.276 74 L C 1.246 178.092 176.870 -0.040 0.000 1.213 74 L CA -0.009 54.839 54.840 0.013 0.000 0.843 74 L CB 0.367 42.384 42.059 -0.071 0.000 1.107 74 L HN 0.396 nan 8.230 nan 0.000 0.487 75 D N 4.320 124.685 120.400 -0.059 0.000 2.752 75 D HA -0.095 4.545 4.640 -0.000 0.000 0.225 75 D C -1.603 174.595 176.300 -0.169 0.000 1.104 75 D CA -0.673 53.238 54.000 -0.147 0.000 0.832 75 D CB 1.247 41.861 40.800 -0.310 0.000 1.161 75 D HN 0.280 nan 8.370 nan 0.000 0.505 76 P HA -0.131 nan 4.420 nan 0.000 0.221 76 P C 0.964 178.211 177.300 -0.088 0.000 1.145 76 P CA 0.818 63.873 63.100 -0.075 0.000 0.795 76 P CB 0.282 31.953 31.700 -0.048 0.000 0.775 77 E N -0.385 119.740 120.200 -0.124 0.000 2.204 77 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 77 E C 0.719 177.233 176.600 -0.144 0.000 0.989 77 E CA 0.363 56.689 56.400 -0.125 0.000 0.824 77 E CB -0.558 29.059 29.700 -0.138 0.000 0.756 77 E HN 0.016 nan 8.360 nan 0.000 0.477 78 I N 2.317 122.757 120.570 -0.216 0.000 2.710 78 I HA -0.072 4.098 4.170 -0.000 0.000 0.286 78 I C 0.453 176.533 176.117 -0.061 0.000 1.181 78 I CA 0.122 61.311 61.300 -0.184 0.000 1.430 78 I CB -0.301 37.537 38.000 -0.270 0.000 1.367 78 I HN 0.106 nan 8.210 nan 0.000 0.577 79 N N 9.166 127.859 118.700 -0.011 0.000 2.406 79 N HA 0.203 4.943 4.740 -0.000 0.000 0.251 79 N C -1.770 173.804 175.510 0.107 0.000 1.069 79 N CA -1.983 51.090 53.050 0.038 0.000 0.947 79 N CB 1.280 39.786 38.487 0.031 0.000 1.111 79 N HN 0.189 nan 8.380 nan 0.000 0.497 80 P HA -0.254 nan 4.420 nan 0.000 0.217 80 P C 0.967 178.443 177.300 0.293 0.000 1.162 80 P CA 1.454 64.729 63.100 0.293 0.000 0.901 80 P CB 0.258 32.125 31.700 0.278 0.000 0.793 81 E N -0.579 119.737 120.200 0.194 0.000 2.118 81 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 81 E C 2.142 178.798 176.600 0.094 0.000 0.992 81 E CA 1.545 58.032 56.400 0.146 0.000 0.804 81 E CB -0.937 28.822 29.700 0.097 0.000 0.741 81 E HN 0.203 nan 8.360 nan 0.000 0.458 82 G N 0.180 109.030 108.800 0.083 0.000 2.394 82 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 82 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 82 G C 1.314 176.237 174.900 0.038 0.000 1.165 82 G CA 0.498 45.626 45.100 0.047 0.000 0.784 82 G HN 0.359 nan 8.290 nan 0.000 0.535 83 F N 1.718 121.623 119.950 -0.075 0.000 2.102 83 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 83 F C 2.338 177.968 175.800 -0.283 0.000 1.105 83 F CA 1.751 59.649 58.000 -0.170 0.000 1.239 83 F CB -0.429 38.414 39.000 -0.262 0.000 0.991 83 F HN 0.182 nan 8.300 nan 0.000 0.474 84 N N 0.609 119.168 118.700 -0.236 0.000 2.094 84 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 84 N C 2.030 177.460 175.510 -0.132 0.000 1.023 84 N CA 1.914 54.854 53.050 -0.183 0.000 0.857 84 N CB -0.277 38.336 38.487 0.210 0.000 1.013 84 N HN 0.374 nan 8.380 nan 0.000 0.426 85 I N 0.619 121.142 120.570 -0.078 0.000 2.394 85 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 85 I C 1.971 178.057 176.117 -0.051 0.000 1.136 85 I CA 0.690 61.963 61.300 -0.044 0.000 1.425 85 I CB 0.011 37.988 38.000 -0.038 0.000 1.079 85 I HN 0.161 nan 8.210 nan 0.000 0.425 86 L N -0.698 120.436 121.223 -0.149 0.000 2.179 86 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 86 L C 2.211 179.016 176.870 -0.108 0.000 1.096 86 L CA 0.657 55.441 54.840 -0.094 0.000 0.779 86 L CB -0.265 41.704 42.059 -0.150 0.000 0.922 86 L HN 0.192 nan 8.230 nan 0.000 0.443 87 L N -0.261 120.742 121.223 -0.365 0.000 2.005 87 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 87 L C 1.943 178.834 176.870 0.035 0.000 1.072 87 L CA 1.863 56.561 54.840 -0.235 0.000 0.744 87 L CB -0.624 41.211 42.059 -0.373 0.000 0.895 87 L HN 0.224 nan 8.230 nan 0.000 0.433 88 D N -1.019 119.392 120.400 0.019 0.000 2.182 88 D HA -0.256 4.384 4.640 -0.000 0.000 0.201 88 D C 1.980 178.337 176.300 0.095 0.000 0.986 88 D CA 1.496 55.541 54.000 0.075 0.000 0.847 88 D CB -0.344 40.489 40.800 0.056 0.000 0.942 88 D HN 0.464 nan 8.370 nan 0.000 0.467 89 F N 0.594 120.533 119.950 -0.019 0.000 2.206 89 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 89 F C 2.182 177.983 175.800 0.001 0.000 1.090 89 F CA 0.887 58.877 58.000 -0.016 0.000 1.323 89 F CB -0.236 38.736 39.000 -0.045 0.000 1.028 89 F HN -0.187 nan 8.300 nan 0.000 0.492 90 M N -0.875 118.563 119.600 -0.270 0.000 2.080 90 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 90 M C 1.712 177.781 176.300 -0.385 0.000 1.068 90 M CA 1.980 57.052 55.300 -0.381 0.000 1.109 90 M CB -0.604 31.894 32.600 -0.169 0.000 1.342 90 M HN 0.214 nan 8.290 nan 0.000 0.405 91 Y N -0.974 119.215 120.300 -0.186 0.000 2.490 91 Y HA -0.042 4.508 4.550 -0.000 0.000 0.281 91 Y C 2.254 178.078 175.900 -0.127 0.000 1.174 91 Y CA 1.184 59.211 58.100 -0.120 0.000 1.295 91 Y CB 0.098 38.524 38.460 -0.056 0.000 1.062 91 Y HN 0.379 nan 8.280 nan 0.000 0.522 92 T N -7.265 107.251 114.554 -0.062 0.000 3.046 92 T HA 0.160 4.510 4.350 -0.000 0.000 0.270 92 T C 0.893 175.530 174.700 -0.104 0.000 0.920 92 T CA 0.491 62.561 62.100 -0.050 0.000 0.874 92 T CB -0.182 68.693 68.868 0.012 0.000 1.214 92 T HN -0.010 nan 8.240 nan 0.000 0.536 93 S N 0.378 115.916 115.700 -0.269 0.000 3.018 93 S HA -0.146 4.323 4.470 -0.000 0.000 0.274 93 S C 0.163 174.841 174.600 0.129 0.000 1.300 93 S CA 0.703 58.798 58.200 -0.176 0.000 1.179 93 S CB -1.421 61.744 63.200 -0.058 0.000 1.427 93 S HN 0.790 nan 8.310 nan 0.000 0.668 94 R N 0.316 120.921 120.500 0.176 0.000 2.360 94 R HA 0.542 4.882 4.340 -0.000 0.000 0.318 94 R C -1.041 175.429 176.300 0.284 0.000 0.950 94 R CA -0.720 55.508 56.100 0.214 0.000 0.837 94 R CB 1.266 31.624 30.300 0.095 0.000 1.165 94 R HN 0.125 nan 8.270 nan 0.000 0.458 95 L N 3.731 125.067 121.223 0.189 0.000 2.255 95 L HA 0.290 4.630 4.340 -0.000 0.000 0.289 95 L C -0.752 176.080 176.870 -0.063 0.000 1.046 95 L CA -0.281 54.559 54.840 -0.000 0.000 0.816 95 L CB 0.796 42.722 42.059 -0.221 0.000 1.197 95 L HN 0.460 nan 8.230 nan 0.000 0.427 96 N N 5.378 124.050 118.700 -0.047 0.000 2.558 96 N HA 0.393 5.133 4.740 -0.000 0.000 0.233 96 N C -1.135 174.308 175.510 -0.113 0.000 1.038 96 N CA -0.178 52.833 53.050 -0.064 0.000 0.934 96 N CB 0.565 39.042 38.487 -0.016 0.000 1.175 96 N HN 0.496 nan 8.380 nan 0.000 0.512 97 L N 2.504 123.609 121.223 -0.196 0.000 2.264 97 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 97 L C 0.793 177.586 176.870 -0.128 0.000 1.044 97 L CA -0.579 54.101 54.840 -0.267 0.000 0.807 97 L CB 0.950 42.605 42.059 -0.674 0.000 1.192 97 L HN 0.350 nan 8.230 nan 0.000 0.425 98 R N 1.564 122.039 120.500 -0.042 0.000 2.700 98 R HA 0.286 4.626 4.340 -0.000 0.000 0.253 98 R C 0.542 176.910 176.300 0.112 0.000 1.091 98 R CA -0.781 55.345 56.100 0.042 0.000 1.104 98 R CB 1.357 31.679 30.300 0.035 0.000 1.202 98 R HN 0.587 nan 8.270 nan 0.000 0.532 99 E N 0.298 120.578 120.200 0.134 0.000 2.158 99 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 99 E C 1.661 178.311 176.600 0.085 0.000 0.982 99 E CA 0.961 57.444 56.400 0.137 0.000 0.823 99 E CB -0.002 29.756 29.700 0.097 0.000 0.766 99 E HN 0.826 nan 8.360 nan 0.000 0.468 100 G N 1.379 110.215 108.800 0.060 0.000 2.679 100 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 100 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 100 G C 1.083 176.005 174.900 0.037 0.000 1.137 100 G CA 0.780 45.905 45.100 0.042 0.000 0.787 100 G HN 0.278 nan 8.290 nan 0.000 0.534 101 N N -0.502 118.220 118.700 0.038 0.000 2.210 101 N HA 0.075 4.815 4.740 -0.000 0.000 0.203 101 N C 1.564 177.084 175.510 0.017 0.000 1.175 101 N CA -0.216 52.847 53.050 0.023 0.000 0.894 101 N CB -0.178 38.317 38.487 0.013 0.000 1.041 101 N HN 0.084 nan 8.380 nan 0.000 0.506 102 I N 0.280 120.875 120.570 0.041 0.000 2.315 102 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 102 I C 1.590 177.727 176.117 0.034 0.000 1.125 102 I CA 1.481 62.811 61.300 0.050 0.000 1.392 102 I CB -0.098 38.012 38.000 0.183 0.000 1.065 102 I HN 0.188 nan 8.210 nan 0.000 0.424 103 M N -0.366 119.254 119.600 0.033 0.000 2.394 103 M HA 0.084 4.564 4.480 -0.000 0.000 0.266 103 M C 2.364 178.670 176.300 0.009 0.000 1.098 103 M CA 1.298 56.610 55.300 0.021 0.000 1.149 103 M CB -1.042 31.571 32.600 0.021 0.000 1.369 103 M HN 0.402 nan 8.290 nan 0.000 0.450 104 A N -0.011 122.815 122.820 0.010 0.000 1.908 104 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 104 A C 2.312 179.898 177.584 0.003 0.000 1.181 104 A CA 1.868 53.910 52.037 0.009 0.000 0.627 104 A CB -0.939 18.072 19.000 0.018 0.000 0.818 104 A HN 0.287 nan 8.150 nan 0.000 0.445 105 V N -0.509 119.397 119.914 -0.014 0.000 2.270 105 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 105 V C 2.574 178.641 176.094 -0.045 0.000 1.043 105 V CA 2.180 64.455 62.300 -0.042 0.000 1.014 105 V CB -0.618 31.155 31.823 -0.083 0.000 0.645 105 V HN 0.678 nan 8.190 nan 0.000 0.447 106 M N -0.164 119.413 119.600 -0.037 0.000 2.117 106 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 106 M C 2.164 178.455 176.300 -0.015 0.000 1.065 106 M CA 2.190 57.468 55.300 -0.036 0.000 1.114 106 M CB -0.280 32.310 32.600 -0.017 0.000 1.361 106 M HN 0.381 nan 8.290 nan 0.000 0.408 107 A N -0.410 122.409 122.820 -0.001 0.000 1.902 107 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 107 A C 2.016 179.624 177.584 0.041 0.000 1.181 107 A CA 2.257 54.300 52.037 0.011 0.000 0.623 107 A CB -1.199 17.799 19.000 -0.004 0.000 0.818 107 A HN 0.572 nan 8.150 nan 0.000 0.443 108 T N 0.368 114.948 114.554 0.044 0.000 2.777 108 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 108 T C 2.188 176.957 174.700 0.116 0.000 1.040 108 T CA 1.428 63.595 62.100 0.113 0.000 1.141 108 T CB -0.437 68.502 68.868 0.118 0.000 0.868 108 T HN 0.583 nan 8.240 nan 0.000 0.444 109 A N 1.162 123.995 122.820 0.021 0.000 1.972 109 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 109 A C 2.222 179.795 177.584 -0.019 0.000 1.169 109 A CA 1.669 53.686 52.037 -0.034 0.000 0.635 109 A CB -0.593 18.330 19.000 -0.128 0.000 0.810 109 A HN 0.419 nan 8.150 nan 0.000 0.446 110 M N -2.043 117.565 119.600 0.014 0.000 2.193 110 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 110 M C 1.913 178.246 176.300 0.055 0.000 1.071 110 M CA 1.564 56.876 55.300 0.020 0.000 1.140 110 M CB -0.673 31.942 32.600 0.025 0.000 1.369 110 M HN 0.467 nan 8.290 nan 0.000 0.423 111 Y N 0.497 120.769 120.300 -0.046 0.000 2.165 111 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 111 Y C 1.564 177.410 175.900 -0.090 0.000 1.155 111 Y CA 1.943 60.007 58.100 -0.061 0.000 1.164 111 Y CB -0.453 37.976 38.460 -0.052 0.000 0.978 111 Y HN 0.269 nan 8.280 nan 0.000 0.513 112 L N 0.151 121.306 121.223 -0.113 0.000 2.478 112 L HA -0.075 4.265 4.340 -0.000 0.000 0.223 112 L C 0.397 177.181 176.870 -0.143 0.000 1.140 112 L CA 0.852 55.559 54.840 -0.221 0.000 0.842 112 L CB -0.470 41.566 42.059 -0.039 0.000 0.953 112 L HN 0.283 nan 8.230 nan 0.000 0.452 113 Q N -0.041 119.704 119.800 -0.092 0.000 2.451 113 Q HA -0.153 4.187 4.340 -0.000 0.000 0.292 113 Q C -0.320 175.680 176.000 0.001 0.000 1.390 113 Q CA 0.498 56.272 55.803 -0.048 0.000 0.753 113 Q CB -1.344 27.358 28.738 -0.060 0.000 1.128 113 Q HN 0.445 nan 8.270 nan 0.000 0.402 114 M N 0.258 119.842 119.600 -0.027 0.000 2.236 114 M HA 0.162 4.642 4.480 -0.000 0.000 0.228 114 M C 0.477 176.660 176.300 -0.195 0.000 0.906 114 M CA -0.465 54.796 55.300 -0.065 0.000 0.761 114 M CB 0.911 33.451 32.600 -0.100 0.000 1.439 114 M HN 0.038 nan 8.290 nan 0.000 0.394 115 E N 0.683 120.863 120.200 -0.034 0.000 2.106 115 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 115 E C 1.912 178.477 176.600 -0.059 0.000 0.984 115 E CA 1.428 57.811 56.400 -0.029 0.000 0.806 115 E CB -0.280 29.442 29.700 0.036 0.000 0.750 115 E HN 0.693 nan 8.360 nan 0.000 0.458 116 H N -0.091 118.970 119.070 -0.016 0.000 2.423 116 H HA 0.030 4.586 4.556 -0.000 0.000 0.297 116 H C 2.000 177.291 175.328 -0.061 0.000 1.075 116 H CA 1.071 57.107 56.048 -0.021 0.000 1.342 116 H CB -0.725 29.039 29.762 0.002 0.000 1.395 116 H HN -0.039 nan 8.280 nan 0.000 0.530 117 V N 1.308 120.741 119.914 -0.801 0.000 2.427 117 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 117 V C 3.009 178.925 176.094 -0.296 0.000 1.051 117 V CA 1.161 63.126 62.300 -0.557 0.000 1.048 117 V CB -0.459 30.951 31.823 -0.687 0.000 0.666 117 V HN 0.220 nan 8.190 nan 0.000 0.456 118 V N 0.387 120.165 119.914 -0.227 0.000 2.237 118 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 118 V C 2.308 178.361 176.094 -0.068 0.000 1.046 118 V CA 2.383 64.613 62.300 -0.117 0.000 1.007 118 V CB -0.770 31.006 31.823 -0.079 0.000 0.638 118 V HN 0.531 nan 8.190 nan 0.000 0.445 119 D N -0.208 120.162 120.400 -0.050 0.000 2.158 119 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 119 D C 2.234 178.533 176.300 -0.000 0.000 0.995 119 D CA 1.910 55.904 54.000 -0.010 0.000 0.846 119 D CB -0.468 40.341 40.800 0.014 0.000 0.941 119 D HN 0.400 nan 8.370 nan 0.000 0.456 120 T N -0.496 114.044 114.554 -0.024 0.000 2.821 120 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 120 T C 2.169 176.879 174.700 0.018 0.000 1.046 120 T CA 0.762 62.855 62.100 -0.011 0.000 1.139 120 T CB -0.387 68.443 68.868 -0.062 0.000 0.871 120 T HN 0.254 nan 8.240 nan 0.000 0.454 121 C N 0.870 120.158 119.300 -0.021 0.000 2.429 121 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 121 C C 2.865 177.924 174.990 0.116 0.000 1.262 121 C CA 0.419 59.457 59.018 0.033 0.000 1.733 121 C CB -0.861 26.863 27.740 -0.027 0.000 2.010 121 C HN 0.518 nan 8.230 nan 0.000 0.483 122 R N 0.986 121.519 120.500 0.056 0.000 2.082 122 R HA -0.128 4.212 4.340 -0.000 0.000 0.228 122 R C 2.319 178.654 176.300 0.060 0.000 1.140 122 R CA 1.508 57.636 56.100 0.047 0.000 0.920 122 R CB -0.291 30.021 30.300 0.021 0.000 0.828 122 R HN 0.479 nan 8.270 nan 0.000 0.430 123 K N -0.439 119.995 120.400 0.057 0.000 2.189 123 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 123 K C 1.894 178.545 176.600 0.085 0.000 1.046 123 K CA 1.797 58.118 56.287 0.057 0.000 0.928 123 K CB -0.323 32.212 32.500 0.058 0.000 0.720 123 K HN 0.184 nan 8.250 nan 0.000 0.458 124 F N 1.758 121.695 119.950 -0.021 0.000 2.146 124 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 124 F C 1.435 177.226 175.800 -0.015 0.000 1.096 124 F CA 0.973 58.962 58.000 -0.019 0.000 1.275 124 F CB -0.076 38.908 39.000 -0.027 0.000 1.008 124 F HN -0.134 nan 8.300 nan 0.000 0.480 125 I N 0.587 121.084 120.570 -0.121 0.000 3.518 125 I HA -0.071 4.099 4.170 -0.000 0.000 0.305 125 I C 1.466 177.476 176.117 -0.179 0.000 1.204 125 I CA 0.080 61.248 61.300 -0.220 0.000 1.211 125 I CB -0.819 37.145 38.000 -0.059 0.000 1.018 125 I HN 0.073 nan 8.210 nan 0.000 0.500 126 K N 2.557 122.842 120.400 -0.191 0.000 1.974 126 K HA 0.071 4.391 4.320 -0.000 0.000 0.211 126 K C 1.283 177.787 176.600 -0.160 0.000 1.039 126 K CA 0.994 57.200 56.287 -0.133 0.000 0.947 126 K CB -0.378 32.067 32.500 -0.091 0.000 0.735 126 K HN 0.409 nan 8.250 nan 0.000 0.441 127 A N 3.100 125.794 122.820 -0.211 0.000 2.618 127 A HA 0.125 4.445 4.320 -0.000 0.000 0.293 127 A C 0.266 177.715 177.584 -0.224 0.000 1.413 127 A CA 0.147 52.071 52.037 -0.190 0.000 1.074 127 A CB -0.712 18.180 19.000 -0.180 0.000 1.087 127 A HN 0.380 nan 8.150 nan 0.000 0.553 128 S N 0.000 115.610 115.700 -0.149 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 128 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 128 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517