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 3qhz_1_I DATA FIRST_RESID 3 DATA SEQUENCE NLRESGPALV KPTQTLTLTc SFSXXXXXXX GMSWIRQPPG KALEWLALIW DATA SEQUENCE DDDTYYITYS LKTRLTISKD TSKSQVVLTM DPVDTATYYc ARTLRVSFDL DATA SEQUENCE WGRGTLVTVS SASTKGPSVF PLAPSXXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVXSWXXXXN SGALTSGXVH TFPAVLQSXS GLYSLSSVVT VPSSSLGTXX DATA SEQUENCE QXTYIcNVNH KPSNTKVDKR VXXEPK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.550 175.510 0.066 0.000 1.280 3 N CA 0.000 53.072 53.050 0.036 0.000 0.885 3 N CB 0.000 38.511 38.487 0.040 0.000 1.341 4 L N 0.002 121.259 121.223 0.056 0.000 2.342 4 L HA 0.722 5.063 4.340 0.002 0.000 0.271 4 L C 0.091 177.005 176.870 0.073 0.000 1.008 4 L CA -0.786 54.100 54.840 0.077 0.000 0.818 4 L CB 1.985 44.048 42.059 0.007 0.000 1.296 4 L HN 0.738 nan 8.230 nan 0.000 0.427 5 R N 1.239 121.783 120.500 0.074 0.000 2.535 5 R HA 0.389 4.730 4.340 0.002 0.000 0.274 5 R C -1.482 174.867 176.300 0.081 0.000 1.090 5 R CA -0.642 55.501 56.100 0.072 0.000 0.930 5 R CB 2.032 32.368 30.300 0.060 0.000 1.223 5 R HN 0.563 nan 8.270 nan 0.000 0.441 6 E N 1.247 121.511 120.200 0.106 0.000 2.313 6 E HA 0.409 4.760 4.350 0.002 0.000 0.272 6 E C -0.810 175.874 176.600 0.139 0.000 1.038 6 E CA -0.256 56.256 56.400 0.186 0.000 0.863 6 E CB 1.663 31.520 29.700 0.261 0.000 1.060 6 E HN 0.603 nan 8.360 nan 0.000 0.402 7 S N 0.203 115.993 115.700 0.149 0.000 2.570 7 S HA 0.927 5.398 4.470 0.002 0.000 0.270 7 S C -0.148 174.472 174.600 0.033 0.000 1.149 7 S CA -0.356 57.884 58.200 0.066 0.000 0.837 7 S CB 1.972 65.197 63.200 0.042 0.000 1.124 7 S HN 0.930 nan 8.310 nan 0.000 0.465 8 G N 0.552 109.342 108.800 -0.017 0.000 2.368 8 G HA2 0.441 4.402 3.960 0.002 0.000 0.302 8 G HA3 0.441 4.402 3.960 0.002 0.000 0.302 8 G C -3.546 171.307 174.900 -0.077 0.000 1.329 8 G CA -0.753 44.311 45.100 -0.059 0.000 0.935 8 G HN 0.780 nan 8.290 nan 0.000 0.590 9 P HA 0.495 nan 4.420 nan 0.000 0.268 9 P C 0.695 177.933 177.300 -0.103 0.000 1.205 9 P CA 0.478 63.521 63.100 -0.094 0.000 0.771 9 P CB 1.337 32.981 31.700 -0.092 0.000 0.858 10 A N 2.257 125.016 122.820 -0.102 0.000 2.178 10 A HA 0.166 4.487 4.320 0.002 0.000 0.211 10 A C 0.409 177.932 177.584 -0.102 0.000 1.157 10 A CA 0.699 52.672 52.037 -0.107 0.000 0.780 10 A CB -0.356 18.565 19.000 -0.132 0.000 0.828 10 A HN 0.477 nan 8.150 nan 0.000 0.476 11 L N -0.802 120.371 121.223 -0.084 0.000 2.436 11 L HA 0.704 5.046 4.340 0.002 0.000 0.268 11 L C -1.177 175.674 176.870 -0.032 0.000 0.974 11 L CA -0.656 54.155 54.840 -0.049 0.000 0.826 11 L CB 2.162 44.206 42.059 -0.025 0.000 1.291 11 L HN -0.020 nan 8.230 nan 0.000 0.406 12 V N 4.938 124.842 119.914 -0.017 0.000 2.841 12 V HA 0.575 4.697 4.120 0.002 0.000 0.310 12 V C -0.663 175.437 176.094 0.011 0.000 1.090 12 V CA -0.700 61.588 62.300 -0.020 0.000 0.930 12 V CB 2.299 34.087 31.823 -0.059 0.000 1.014 12 V HN 0.835 nan 8.190 nan 0.000 0.425 13 K N 6.052 126.459 120.400 0.011 0.000 2.154 13 K HA 0.439 4.761 4.320 0.002 0.000 0.264 13 K C -2.584 174.023 176.600 0.012 0.000 1.008 13 K CA -1.521 54.780 56.287 0.022 0.000 0.937 13 K CB 0.701 33.212 32.500 0.018 0.000 1.002 13 K HN 0.463 nan 8.250 nan 0.000 0.469 14 P HA -0.131 nan 4.420 nan 0.000 0.264 14 P C 0.277 177.579 177.300 0.003 0.000 1.183 14 P CA 0.823 63.931 63.100 0.014 0.000 0.763 14 P CB 0.481 32.192 31.700 0.019 0.000 0.807 15 T N -1.274 113.279 114.554 -0.002 0.000 7.058 15 T HA -0.253 4.099 4.350 0.002 0.000 0.289 15 T C 0.366 175.056 174.700 -0.017 0.000 2.142 15 T CA 1.091 63.186 62.100 -0.008 0.000 3.531 15 T CB -2.126 66.740 68.868 -0.005 0.000 1.423 15 T HN 0.521 nan 8.240 nan 0.000 1.040 16 Q N 0.957 120.745 119.800 -0.021 0.000 2.308 16 Q HA 0.598 4.939 4.340 0.002 0.000 0.207 16 Q C -0.129 175.841 176.000 -0.049 0.000 1.035 16 Q CA -0.111 55.673 55.803 -0.032 0.000 1.008 16 Q CB 0.730 29.450 28.738 -0.029 0.000 1.168 16 Q HN 0.439 nan 8.270 nan 0.000 0.565 17 T N 1.325 115.842 114.554 -0.062 0.000 2.794 17 T HA 0.424 4.775 4.350 0.002 0.000 0.280 17 T C -1.086 173.546 174.700 -0.113 0.000 0.987 17 T CA -0.577 61.471 62.100 -0.086 0.000 0.993 17 T CB 0.692 69.511 68.868 -0.081 0.000 0.939 17 T HN 0.252 nan 8.240 nan 0.000 0.449 18 L N 3.709 124.838 121.223 -0.156 0.000 2.282 18 L HA 0.633 4.975 4.340 0.002 0.000 0.288 18 L C -0.379 176.345 176.870 -0.243 0.000 1.033 18 L CA 0.215 54.927 54.840 -0.213 0.000 0.807 18 L CB 1.274 43.157 42.059 -0.293 0.000 1.209 18 L HN 0.577 nan 8.230 nan 0.000 0.423 19 T N 6.591 121.011 114.554 -0.224 0.000 2.815 19 T HA 0.577 4.929 4.350 0.002 0.000 0.289 19 T C -0.453 174.102 174.700 -0.241 0.000 1.000 19 T CA -0.319 61.644 62.100 -0.228 0.000 0.958 19 T CB 0.721 69.499 68.868 -0.150 0.000 0.944 19 T HN 0.445 nan 8.240 nan 0.000 0.442 20 L N 2.597 123.613 121.223 -0.344 0.000 2.346 20 L HA 0.680 5.021 4.340 0.002 0.000 0.274 20 L C 0.105 176.922 176.870 -0.089 0.000 1.007 20 L CA -0.865 53.801 54.840 -0.290 0.000 0.818 20 L CB 2.134 43.839 42.059 -0.589 0.000 1.284 20 L HN 0.531 nan 8.230 nan 0.000 0.424 21 T N 0.617 115.261 114.554 0.150 0.000 2.824 21 T HA 0.251 4.603 4.350 0.002 0.000 0.282 21 T C -0.937 174.001 174.700 0.397 0.000 0.993 21 T CA -0.343 61.916 62.100 0.266 0.000 0.967 21 T CB 1.607 70.542 68.868 0.112 0.000 0.960 21 T HN 0.599 nan 8.240 nan 0.000 0.441 22 c N 3.697 122.545 118.600 0.414 0.000 2.281 22 c HA 0.723 5.294 4.570 0.002 0.000 0.325 22 c C 0.134 174.289 174.090 0.107 0.000 1.282 22 c CA -0.284 56.157 56.329 0.188 0.000 1.640 22 c CB -0.972 41.511 42.510 -0.045 0.000 2.288 22 c HN 0.883 nan 8.230 nan 0.000 0.507 23 S N 5.368 121.096 115.700 0.047 0.000 2.454 23 S HA 0.827 5.298 4.470 0.002 0.000 0.306 23 S C -0.753 173.829 174.600 -0.030 0.000 1.100 23 S CA -0.377 57.759 58.200 -0.107 0.000 1.087 23 S CB 0.801 63.962 63.200 -0.064 0.000 1.019 23 S HN 0.685 nan 8.310 nan 0.000 0.480 24 F N 0.078 119.992 119.950 -0.060 0.000 2.611 24 F HA 0.941 5.469 4.527 0.002 0.000 0.324 24 F C 0.241 176.003 175.800 -0.064 0.000 1.061 24 F CA -1.021 56.926 58.000 -0.087 0.000 0.954 24 F CB 1.134 40.036 39.000 -0.164 0.000 1.301 24 F HN 0.565 nan 8.300 nan 0.000 0.482 34 M N 0.647 120.267 119.600 0.033 0.000 2.363 34 M HA 0.858 5.340 4.480 0.002 0.000 0.280 34 M C -0.387 175.939 176.300 0.043 0.000 1.182 34 M CA -0.094 55.183 55.300 -0.037 0.000 0.974 34 M CB 1.811 34.307 32.600 -0.173 0.000 1.452 34 M HN 0.169 nan 8.290 nan 0.000 0.507 35 S N -0.395 115.312 115.700 0.012 0.000 2.614 35 S HA 0.376 4.847 4.470 0.002 0.000 0.280 35 S C -2.374 172.113 174.600 -0.189 0.000 1.111 35 S CA -0.728 57.538 58.200 0.110 0.000 0.847 35 S CB 0.780 64.244 63.200 0.439 0.000 1.079 35 S HN 0.779 nan 8.310 nan 0.000 0.452 36 W N 2.032 123.292 121.300 -0.066 0.000 2.520 36 W HA 0.795 5.456 4.660 0.002 0.000 0.323 36 W C -0.454 175.975 176.519 -0.150 0.000 1.062 36 W CA -0.394 56.912 57.345 -0.065 0.000 1.215 36 W CB 0.914 30.355 29.460 -0.032 0.000 1.340 36 W HN 0.391 nan 8.180 nan 0.000 0.516 37 I N 3.728 124.424 120.570 0.211 0.000 2.656 37 I HA 0.466 4.637 4.170 0.002 0.000 0.292 37 I C -0.203 176.046 176.117 0.221 0.000 1.144 37 I CA -1.299 60.089 61.300 0.147 0.000 1.038 37 I CB 2.006 40.067 38.000 0.100 0.000 1.244 37 I HN 0.444 nan 8.210 nan 0.000 0.420 38 R N 4.300 124.823 120.500 0.038 0.000 2.919 38 R HA 0.765 5.106 4.340 0.002 0.000 0.260 38 R C -1.134 175.134 176.300 -0.052 0.000 1.067 38 R CA -0.910 55.069 56.100 -0.201 0.000 1.003 38 R CB 2.052 31.871 30.300 -0.802 0.000 1.192 38 R HN 0.617 nan 8.270 nan 0.000 0.488 39 Q N 1.268 121.009 119.800 -0.099 0.000 2.526 39 Q HA 0.353 4.695 4.340 0.002 0.000 0.238 39 Q C -2.649 173.330 176.000 -0.036 0.000 0.866 39 Q CA -2.092 53.715 55.803 0.007 0.000 0.801 39 Q CB 2.419 31.246 28.738 0.149 0.000 1.380 39 Q HN 0.474 nan 8.270 nan 0.000 0.446 40 P HA 0.123 nan 4.420 nan 0.000 0.270 40 P C -2.586 174.725 177.300 0.019 0.000 1.223 40 P CA -1.021 62.075 63.100 -0.006 0.000 0.785 40 P CB -0.076 31.628 31.700 0.008 0.000 0.923 41 P HA 0.032 nan 4.420 nan 0.000 0.261 41 P C 0.958 178.281 177.300 0.038 0.000 1.183 41 P CA 1.370 64.494 63.100 0.039 0.000 0.761 41 P CB -0.239 31.491 31.700 0.051 0.000 0.785 42 G N 1.918 110.739 108.800 0.036 0.000 2.155 42 G HA2 -0.272 3.689 3.960 0.002 0.000 0.257 42 G HA3 -0.272 3.689 3.960 0.002 0.000 0.257 42 G C 0.178 175.094 174.900 0.027 0.000 0.983 42 G CA 0.182 45.301 45.100 0.031 0.000 0.676 42 G HN 0.538 nan 8.290 nan 0.000 0.528 43 K N -0.484 119.932 120.400 0.027 0.000 2.279 43 K HA 0.815 5.136 4.320 0.002 0.000 0.238 43 K C 0.521 177.136 176.600 0.025 0.000 1.084 43 K CA -0.399 55.903 56.287 0.025 0.000 0.885 43 K CB 1.476 33.992 32.500 0.026 0.000 1.319 43 K HN 0.448 nan 8.250 nan 0.000 0.494 44 A N 0.908 123.745 122.820 0.027 0.000 2.332 44 A HA 0.348 4.669 4.320 0.002 0.000 0.258 44 A C -0.034 177.575 177.584 0.041 0.000 1.087 44 A CA -0.465 51.590 52.037 0.029 0.000 0.802 44 A CB -0.121 18.900 19.000 0.034 0.000 1.042 44 A HN 0.570 nan 8.150 nan 0.000 0.489 45 L N 0.802 122.052 121.223 0.045 0.000 2.485 45 L HA 0.196 4.538 4.340 0.002 0.000 0.275 45 L C 0.711 177.638 176.870 0.096 0.000 1.207 45 L CA 0.511 55.398 54.840 0.078 0.000 0.855 45 L CB 0.225 42.330 42.059 0.076 0.000 1.114 45 L HN 0.827 nan 8.230 nan 0.000 0.485 46 E N 2.774 123.039 120.200 0.108 0.000 2.244 46 E HA 0.131 4.483 4.350 0.002 0.000 0.260 46 E C -1.462 175.240 176.600 0.170 0.000 0.884 46 E CA -0.771 55.707 56.400 0.129 0.000 0.777 46 E CB 1.050 30.795 29.700 0.076 0.000 1.197 46 E HN 0.477 nan 8.360 nan 0.000 0.416 47 W N 6.451 127.772 121.300 0.033 0.000 2.216 47 W HA 0.215 4.876 4.660 0.002 0.000 0.326 47 W C -0.424 176.149 176.519 0.090 0.000 1.319 47 W CA -0.050 57.316 57.345 0.034 0.000 1.213 47 W CB 0.624 30.103 29.460 0.031 0.000 1.171 47 W HN 0.661 nan 8.180 nan 0.000 0.557 48 L N 4.336 125.145 121.223 -0.691 0.000 2.515 48 L HA 0.539 4.880 4.340 0.002 0.000 0.202 48 L C 0.759 176.976 176.870 -1.089 0.000 1.056 48 L CA 0.255 54.730 54.840 -0.609 0.000 0.847 48 L CB -0.475 41.450 42.059 -0.222 0.000 1.131 48 L HN 0.524 nan 8.230 nan 0.000 0.484 49 A N 0.085 122.114 122.820 -1.318 0.000 2.597 49 A HA 0.677 4.998 4.320 0.002 0.000 0.292 49 A C -2.041 175.488 177.584 -0.091 0.000 1.057 49 A CA -0.321 51.322 52.037 -0.656 0.000 0.674 49 A CB 1.674 20.584 19.000 -0.149 0.000 1.278 49 A HN 0.026 nan 8.150 nan 0.000 0.416 50 L N 1.798 123.274 121.223 0.422 0.000 2.445 50 L HA 0.878 5.219 4.340 0.002 0.000 0.262 50 L C -1.165 176.018 176.870 0.520 0.000 0.974 50 L CA -0.606 54.577 54.840 0.572 0.000 0.822 50 L CB 1.676 44.200 42.059 0.776 0.000 1.339 50 L HN 0.963 nan 8.230 nan 0.000 0.409 51 I N 2.660 123.475 120.570 0.409 0.000 3.971 51 I HA 0.352 4.523 4.170 0.002 0.000 0.253 51 I C -0.686 175.637 176.117 0.343 0.000 1.103 51 I CA -0.618 60.909 61.300 0.378 0.000 1.343 51 I CB 2.064 40.251 38.000 0.310 0.000 1.364 51 I HN 0.890 nan 8.210 nan 0.000 0.444 52 W N -0.200 121.148 121.300 0.080 0.000 4.084 52 W HA 0.123 4.784 4.660 0.002 0.000 0.203 52 W C 0.970 177.532 176.519 0.072 0.000 1.101 52 W CA 0.207 57.599 57.345 0.079 0.000 1.673 52 W CB 0.624 30.115 29.460 0.051 0.000 0.705 52 W HN 0.387 nan 8.180 nan 0.000 0.897 53 D N 0.672 121.166 120.400 0.156 0.000 2.262 53 D HA -0.008 4.633 4.640 0.002 0.000 0.212 53 D C 0.248 176.557 176.300 0.014 0.000 0.964 53 D CA 1.028 55.057 54.000 0.049 0.000 0.875 53 D CB 0.042 40.908 40.800 0.109 0.000 0.996 53 D HN -0.019 nan 8.370 nan 0.000 0.497 54 D N 0.686 121.119 120.400 0.055 0.000 2.423 54 D HA 0.093 4.734 4.640 0.002 0.000 0.255 54 D C 0.608 176.929 176.300 0.036 0.000 1.174 54 D CA -0.129 53.898 54.000 0.046 0.000 1.008 54 D CB 1.005 41.849 40.800 0.073 0.000 1.101 54 D HN -0.101 nan 8.370 nan 0.000 0.516 55 D N -0.614 119.805 120.400 0.032 0.000 2.349 55 D HA 0.005 4.646 4.640 0.002 0.000 0.214 55 D C 0.394 176.734 176.300 0.066 0.000 1.063 55 D CA 0.318 54.337 54.000 0.032 0.000 0.847 55 D CB 0.309 41.118 40.800 0.015 0.000 0.933 55 D HN 0.320 nan 8.370 nan 0.000 0.513 56 T N -0.202 114.383 114.554 0.052 0.000 2.904 56 T HA 0.417 4.768 4.350 0.002 0.000 0.290 56 T C -0.047 174.682 174.700 0.049 0.000 1.018 56 T CA -0.616 61.462 62.100 -0.038 0.000 1.075 56 T CB 1.030 69.838 68.868 -0.100 0.000 0.986 56 T HN 0.156 nan 8.240 nan 0.000 0.523 57 Y N -1.049 119.114 120.300 -0.229 0.000 2.638 57 Y HA 0.755 5.306 4.550 0.002 0.000 0.339 57 Y C -1.969 173.689 175.900 -0.403 0.000 1.084 57 Y CA -2.127 55.902 58.100 -0.118 0.000 1.068 57 Y CB 1.349 39.816 38.460 0.012 0.000 1.294 57 Y HN 0.665 nan 8.280 nan 0.000 0.480 58 Y N 1.909 122.382 120.300 0.288 0.000 2.492 58 Y HA 0.707 5.258 4.550 0.002 0.000 0.346 58 Y C -0.927 175.172 175.900 0.333 0.000 0.997 58 Y CA -1.193 57.067 58.100 0.266 0.000 1.025 58 Y CB 2.114 40.820 38.460 0.410 0.000 1.263 58 Y HN 0.440 nan 8.280 nan 0.000 0.454 59 I N 1.188 121.941 120.570 0.306 0.000 2.730 59 I HA 0.237 4.408 4.170 0.002 0.000 0.298 59 I C 0.265 176.418 176.117 0.060 0.000 1.089 59 I CA -0.816 60.519 61.300 0.059 0.000 1.041 59 I CB 1.966 39.972 38.000 0.009 0.000 1.235 59 I HN 0.612 nan 8.210 nan 0.000 0.423 60 T N 3.908 118.468 114.554 0.011 0.000 2.906 60 T HA 0.065 4.416 4.350 0.002 0.000 0.320 60 T C -0.551 174.169 174.700 0.034 0.000 1.088 60 T CA 0.639 62.882 62.100 0.239 0.000 1.120 60 T CB -0.060 68.921 68.868 0.188 0.000 1.000 60 T HN 0.289 nan 8.240 nan 0.000 0.550 61 Y N 3.775 124.204 120.300 0.215 0.000 2.802 61 Y HA 0.227 4.778 4.550 0.002 0.000 0.330 61 Y C 1.860 177.827 175.900 0.111 0.000 1.193 61 Y CA 0.180 58.366 58.100 0.144 0.000 1.427 61 Y CB -0.193 38.344 38.460 0.129 0.000 1.357 61 Y HN 0.962 nan 8.280 nan 0.000 0.501 62 S N 0.165 115.899 115.700 0.057 0.000 2.498 62 S HA -0.355 4.116 4.470 0.002 0.000 0.350 62 S C 0.892 175.515 174.600 0.038 0.000 1.250 62 S CA 2.287 60.513 58.200 0.045 0.000 1.150 62 S CB -0.970 62.257 63.200 0.045 0.000 0.711 62 S HN 0.749 nan 8.310 nan 0.000 0.615 63 L N -0.073 121.174 121.223 0.040 0.000 2.766 63 L HA 0.249 4.590 4.340 0.002 0.000 0.241 63 L C 2.211 179.085 176.870 0.008 0.000 1.080 63 L CA 0.502 55.356 54.840 0.023 0.000 0.909 63 L CB -0.070 42.004 42.059 0.026 0.000 1.277 63 L HN 0.411 nan 8.230 nan 0.000 0.510 64 K N 0.221 120.633 120.400 0.020 0.000 2.283 64 K HA -0.086 4.235 4.320 0.002 0.000 0.202 64 K C 1.441 178.038 176.600 -0.005 0.000 1.048 64 K CA 1.783 58.069 56.287 -0.001 0.000 0.948 64 K CB -0.373 32.141 32.500 0.023 0.000 0.742 64 K HN 0.284 nan 8.250 nan 0.000 0.458 65 T N -2.294 112.264 114.554 0.006 0.000 3.069 65 T HA 0.249 4.601 4.350 0.002 0.000 0.252 65 T C 1.450 176.143 174.700 -0.011 0.000 1.053 65 T CA -0.560 61.542 62.100 0.003 0.000 0.964 65 T CB 0.199 69.073 68.868 0.011 0.000 1.005 65 T HN 0.210 nan 8.240 nan 0.000 0.532 66 R N 0.156 120.645 120.500 -0.018 0.000 2.334 66 R HA 0.435 4.777 4.340 0.002 0.000 0.212 66 R C -0.149 176.116 176.300 -0.059 0.000 0.897 66 R CA -0.030 56.050 56.100 -0.034 0.000 1.056 66 R CB 0.329 30.614 30.300 -0.026 0.000 1.046 66 R HN 0.353 nan 8.270 nan 0.000 0.513 67 L N 0.940 122.127 121.223 -0.060 0.000 2.322 67 L HA 0.402 4.744 4.340 0.002 0.000 0.281 67 L C -0.370 176.441 176.870 -0.098 0.000 1.014 67 L CA -0.413 54.372 54.840 -0.091 0.000 0.815 67 L CB 2.228 44.233 42.059 -0.091 0.000 1.247 67 L HN -0.136 nan 8.230 nan 0.000 0.421 68 T N 3.893 118.361 114.554 -0.143 0.000 2.876 68 T HA 0.599 4.950 4.350 0.002 0.000 0.289 68 T C -0.830 173.749 174.700 -0.202 0.000 1.014 68 T CA -0.368 61.621 62.100 -0.186 0.000 0.986 68 T CB 2.220 70.986 68.868 -0.170 0.000 1.021 68 T HN 0.390 nan 8.240 nan 0.000 0.458 69 I N 2.741 123.158 120.570 -0.255 0.000 2.545 69 I HA 0.707 4.879 4.170 0.002 0.000 0.292 69 I C -0.581 175.432 176.117 -0.173 0.000 1.040 69 I CA -0.230 60.990 61.300 -0.134 0.000 1.068 69 I CB 1.436 39.448 38.000 0.019 0.000 1.251 69 I HN 0.826 nan 8.210 nan 0.000 0.424 70 S N 6.059 121.736 115.700 -0.037 0.000 2.651 70 S HA 0.703 5.174 4.470 0.002 0.000 0.279 70 S C -1.342 173.300 174.600 0.069 0.000 1.148 70 S CA -0.939 57.240 58.200 -0.035 0.000 0.837 70 S CB 2.105 65.266 63.200 -0.066 0.000 1.138 70 S HN 0.719 nan 8.310 nan 0.000 0.478 71 K N -0.108 120.312 120.400 0.033 0.000 2.469 71 K HA 0.631 4.953 4.320 0.002 0.000 0.254 71 K C -2.088 174.500 176.600 -0.020 0.000 0.939 71 K CA -0.667 55.660 56.287 0.066 0.000 0.812 71 K CB 2.004 34.520 32.500 0.027 0.000 1.301 71 K HN 0.486 nan 8.250 nan 0.000 0.433 72 D N 2.117 122.533 120.400 0.027 0.000 2.438 72 D HA 0.100 4.741 4.640 0.002 0.000 0.257 72 D C 0.368 176.672 176.300 0.008 0.000 1.148 72 D CA -0.310 53.683 54.000 -0.012 0.000 0.902 72 D CB 1.781 42.588 40.800 0.011 0.000 1.062 72 D HN 0.685 nan 8.370 nan 0.000 0.518 73 T N 1.001 115.474 114.554 -0.136 0.000 2.915 73 T HA -0.143 4.208 4.350 0.002 0.000 0.269 73 T C 1.799 176.559 174.700 0.099 0.000 1.071 73 T CA 2.033 64.059 62.100 -0.124 0.000 1.132 73 T CB 0.112 68.741 68.868 -0.398 0.000 0.878 73 T HN 0.380 nan 8.240 nan 0.000 0.479 74 S N 0.086 115.803 115.700 0.029 0.000 2.428 74 S HA 0.084 4.556 4.470 0.002 0.000 0.230 74 S C 1.726 176.350 174.600 0.040 0.000 1.014 74 S CA 0.507 58.730 58.200 0.037 0.000 0.957 74 S CB -0.222 62.982 63.200 0.007 0.000 0.784 74 S HN 0.565 nan 8.310 nan 0.000 0.499 75 K N 0.891 121.310 120.400 0.032 0.000 2.373 75 K HA 0.325 4.647 4.320 0.002 0.000 0.202 75 K C -0.255 176.305 176.600 -0.067 0.000 1.025 75 K CA 0.222 56.504 56.287 -0.009 0.000 1.115 75 K CB 0.478 32.966 32.500 -0.019 0.000 0.858 75 K HN 0.251 nan 8.250 nan 0.000 0.525 76 S N 2.002 117.708 115.700 0.009 0.000 3.628 76 S HA -0.191 4.281 4.470 0.002 0.000 0.373 76 S C -0.514 173.647 174.600 -0.731 0.000 0.968 76 S CA 0.826 58.873 58.200 -0.254 0.000 1.215 76 S CB -1.193 61.752 63.200 -0.425 0.000 0.912 76 S HN 0.446 nan 8.310 nan 0.000 0.495 77 Q N -0.603 119.116 119.800 -0.134 0.000 2.397 77 Q HA 0.723 5.064 4.340 0.002 0.000 0.275 77 Q C -0.759 175.395 176.000 0.255 0.000 1.090 77 Q CA -0.874 54.887 55.803 -0.071 0.000 0.809 77 Q CB 2.453 31.178 28.738 -0.021 0.000 1.362 77 Q HN 0.222 nan 8.270 nan 0.000 0.431 78 V N 1.845 121.951 119.914 0.320 0.000 2.604 78 V HA 0.520 4.641 4.120 0.002 0.000 0.305 78 V C -0.673 175.673 176.094 0.420 0.000 1.043 78 V CA -0.705 61.840 62.300 0.409 0.000 0.888 78 V CB 2.021 34.123 31.823 0.465 0.000 0.995 78 V HN 0.513 nan 8.190 nan 0.000 0.429 79 V N 5.379 125.482 119.914 0.315 0.000 2.495 79 V HA 0.520 4.641 4.120 0.002 0.000 0.298 79 V C -0.577 175.541 176.094 0.040 0.000 1.031 79 V CA -0.659 61.749 62.300 0.181 0.000 0.871 79 V CB 1.829 33.681 31.823 0.048 0.000 0.988 79 V HN 0.667 nan 8.190 nan 0.000 0.432 80 L N 4.587 125.628 121.223 -0.303 0.000 2.296 80 L HA 0.758 5.099 4.340 0.002 0.000 0.286 80 L C 0.051 176.657 176.870 -0.440 0.000 1.023 80 L CA 0.665 55.147 54.840 -0.597 0.000 0.812 80 L CB 1.867 43.040 42.059 -1.475 0.000 1.223 80 L HN 0.770 nan 8.230 nan 0.000 0.421 81 T N 5.988 120.358 114.554 -0.307 0.000 2.856 81 T HA 0.831 5.182 4.350 0.002 0.000 0.283 81 T C -0.723 173.845 174.700 -0.220 0.000 1.008 81 T CA -0.630 61.325 62.100 -0.242 0.000 0.997 81 T CB 1.466 70.232 68.868 -0.170 0.000 0.992 81 T HN 0.461 nan 8.240 nan 0.000 0.454 82 M N 2.389 121.975 119.600 -0.023 0.000 2.449 82 M HA 0.378 4.859 4.480 0.002 0.000 0.291 82 M C -1.631 174.673 176.300 0.006 0.000 1.148 82 M CA -0.708 54.584 55.300 -0.014 0.000 0.925 82 M CB 2.118 34.699 32.600 -0.031 0.000 1.767 82 M HN 0.718 nan 8.290 nan 0.000 0.503 83 D N 1.928 122.341 120.400 0.021 0.000 2.527 83 D HA 0.637 5.278 4.640 0.002 0.000 0.233 83 D C -1.978 174.348 176.300 0.043 0.000 1.063 83 D CA -1.425 52.593 54.000 0.030 0.000 0.880 83 D CB 2.945 43.763 40.800 0.029 0.000 1.457 83 D HN 0.156 nan 8.370 nan 0.000 0.475 84 P HA -0.155 nan 4.420 nan 0.000 0.218 84 P C 1.266 178.604 177.300 0.063 0.000 1.146 84 P CA 0.486 63.622 63.100 0.060 0.000 0.813 84 P CB 0.198 31.931 31.700 0.056 0.000 0.778 85 V N -0.114 119.833 119.914 0.055 0.000 3.078 85 V HA -0.140 3.982 4.120 0.002 0.000 0.265 85 V C 1.108 177.241 176.094 0.065 0.000 1.122 85 V CA 1.788 64.121 62.300 0.054 0.000 1.141 85 V CB -0.932 30.918 31.823 0.045 0.000 0.735 85 V HN 0.061 nan 8.190 nan 0.000 0.498 86 D N -0.296 120.152 120.400 0.080 0.000 2.340 86 D HA 0.037 4.678 4.640 0.002 0.000 0.220 86 D C 0.900 177.305 176.300 0.175 0.000 1.039 86 D CA 0.263 54.339 54.000 0.126 0.000 0.866 86 D CB -0.001 40.872 40.800 0.122 0.000 0.913 86 D HN 0.376 nan 8.370 nan 0.000 0.523 87 T N 1.561 116.189 114.554 0.123 0.000 2.831 87 T HA 0.384 4.735 4.350 0.002 0.000 0.291 87 T C 0.227 174.992 174.700 0.109 0.000 0.981 87 T CA 0.133 62.309 62.100 0.127 0.000 1.174 87 T CB 0.670 69.597 68.868 0.099 0.000 0.929 87 T HN 0.148 nan 8.240 nan 0.000 0.532 88 A N 3.325 126.232 122.820 0.144 0.000 2.544 88 A HA 0.619 4.941 4.320 0.002 0.000 0.291 88 A C -0.288 177.316 177.584 0.034 0.000 1.055 88 A CA -1.027 51.015 52.037 0.009 0.000 0.651 88 A CB 0.855 19.725 19.000 -0.216 0.000 1.296 88 A HN 0.539 nan 8.150 nan 0.000 0.431 89 T N 1.517 116.019 114.554 -0.086 0.000 2.780 89 T HA 0.517 4.868 4.350 0.002 0.000 0.294 89 T C -1.056 173.473 174.700 -0.286 0.000 0.949 89 T CA 0.779 62.790 62.100 -0.147 0.000 1.074 89 T CB -0.249 68.469 68.868 -0.251 0.000 0.910 89 T HN 0.322 nan 8.240 nan 0.000 0.501 90 Y N 2.310 122.506 120.300 -0.172 0.000 2.331 90 Y HA 0.448 5.000 4.550 0.002 0.000 0.338 90 Y C -0.265 175.646 175.900 0.019 0.000 0.976 90 Y CA -0.928 57.183 58.100 0.018 0.000 1.137 90 Y CB 0.917 39.431 38.460 0.089 0.000 1.172 90 Y HN 0.597 nan 8.280 nan 0.000 0.478 91 Y N 2.058 122.588 120.300 0.383 0.000 2.409 91 Y HA 0.518 5.070 4.550 0.002 0.000 0.339 91 Y C 0.194 176.086 175.900 -0.013 0.000 1.033 91 Y CA -1.241 57.007 58.100 0.246 0.000 1.094 91 Y CB 1.303 39.968 38.460 0.342 0.000 1.210 91 Y HN 0.677 nan 8.280 nan 0.000 0.456 92 c N 0.848 119.329 118.600 -0.198 0.000 2.366 92 c HA 1.007 5.578 4.570 0.002 0.000 0.345 92 c C -0.136 173.710 174.090 -0.407 0.000 1.209 92 c CA -0.743 55.190 56.329 -0.660 0.000 2.050 92 c CB 0.213 42.051 42.510 -1.119 0.000 2.359 92 c HN 0.998 nan 8.230 nan 0.000 0.527 93 A N 2.875 125.391 122.820 -0.507 0.000 2.488 93 A HA 0.792 5.113 4.320 0.002 0.000 0.298 93 A C -0.608 176.773 177.584 -0.338 0.000 1.044 93 A CA -0.603 51.086 52.037 -0.579 0.000 0.693 93 A CB 1.086 19.360 19.000 -1.210 0.000 1.272 93 A HN 1.089 nan 8.150 nan 0.000 0.402 94 R N 1.046 121.362 120.500 -0.308 0.000 2.457 94 R HA 0.612 4.953 4.340 0.002 0.000 0.284 94 R C -0.997 175.180 176.300 -0.206 0.000 1.024 94 R CA 0.041 55.981 56.100 -0.267 0.000 1.025 94 R CB 0.927 31.038 30.300 -0.315 0.000 1.063 94 R HN 0.631 nan 8.270 nan 0.000 0.493 95 T N 5.033 119.464 114.554 -0.206 0.000 2.779 95 T HA 0.356 4.707 4.350 0.002 0.000 0.280 95 T C -1.172 173.417 174.700 -0.185 0.000 0.987 95 T CA -0.543 61.414 62.100 -0.238 0.000 0.966 95 T CB 1.099 69.784 68.868 -0.305 0.000 0.933 95 T HN 0.409 nan 8.240 nan 0.000 0.442 96 L N 4.174 125.299 121.223 -0.163 0.000 2.356 96 L HA 0.612 4.953 4.340 0.002 0.000 0.277 96 L C -0.655 176.154 176.870 -0.102 0.000 0.996 96 L CA -0.490 54.273 54.840 -0.128 0.000 0.822 96 L CB 1.185 43.174 42.059 -0.117 0.000 1.256 96 L HN 0.514 nan 8.230 nan 0.000 0.413 97 R N 4.686 125.139 120.500 -0.080 0.000 2.288 97 R HA 0.651 4.992 4.340 0.002 0.000 0.326 97 R C -1.256 175.017 176.300 -0.046 0.000 0.959 97 R CA -0.733 55.330 56.100 -0.061 0.000 0.834 97 R CB 1.662 31.933 30.300 -0.049 0.000 1.157 97 R HN 0.443 nan 8.270 nan 0.000 0.470 98 V N 1.668 121.556 119.914 -0.043 0.000 2.547 98 V HA 0.103 4.225 4.120 0.002 0.000 0.299 98 V C 1.066 177.144 176.094 -0.026 0.000 1.040 98 V CA -0.536 61.745 62.300 -0.033 0.000 0.913 98 V CB 1.917 33.720 31.823 -0.033 0.000 0.992 98 V HN 0.803 nan 8.190 nan 0.000 0.449 99 S N 4.200 119.889 115.700 -0.019 0.000 3.170 99 S HA -0.008 4.463 4.470 0.002 0.000 0.252 99 S C 0.783 175.373 174.600 -0.016 0.000 1.047 99 S CA -0.303 57.888 58.200 -0.016 0.000 1.194 99 S CB -1.312 61.882 63.200 -0.010 0.000 0.916 99 S HN 0.482 nan 8.310 nan 0.000 0.506 100 F N 2.270 122.138 119.950 -0.138 0.000 2.104 100 F HA -0.107 4.421 4.527 0.002 0.000 0.375 100 F C 1.632 177.416 175.800 -0.028 0.000 1.180 100 F CA 0.205 58.052 58.000 -0.256 0.000 1.352 100 F CB -1.306 37.568 39.000 -0.211 0.000 1.723 100 F HN 0.504 nan 8.300 nan 0.000 0.688 101 D N -0.316 120.107 120.400 0.039 0.000 2.289 101 D HA -0.033 4.608 4.640 0.002 0.000 0.207 101 D C 0.522 176.905 176.300 0.138 0.000 0.966 101 D CA 0.419 54.473 54.000 0.091 0.000 0.868 101 D CB 0.288 41.086 40.800 -0.003 0.000 0.943 101 D HN 0.347 nan 8.370 nan 0.000 0.514 102 L N 0.076 121.334 121.223 0.058 0.000 2.438 102 L HA 0.505 4.846 4.340 0.002 0.000 0.270 102 L C -2.071 174.816 176.870 0.028 0.000 0.972 102 L CA -0.686 54.208 54.840 0.090 0.000 0.831 102 L CB 1.908 43.955 42.059 -0.020 0.000 1.273 102 L HN -0.157 nan 8.230 nan 0.000 0.405 103 W N 3.178 124.460 121.300 -0.031 0.000 2.689 103 W HA 0.782 5.443 4.660 0.002 0.000 0.340 103 W C 0.687 177.213 176.519 0.011 0.000 1.060 103 W CA -0.478 56.849 57.345 -0.030 0.000 1.218 103 W CB 1.804 31.209 29.460 -0.091 0.000 1.410 103 W HN 0.791 nan 8.180 nan 0.000 0.528 104 G N 1.062 110.021 108.800 0.265 0.000 2.634 104 G HA2 0.235 4.196 3.960 0.002 0.000 0.255 104 G HA3 0.235 4.196 3.960 0.002 0.000 0.255 104 G C 0.863 175.966 174.900 0.338 0.000 1.205 104 G CA -0.718 44.519 45.100 0.228 0.000 0.884 104 G HN 0.689 nan 8.290 nan 0.000 0.549 105 R N -0.218 120.420 120.500 0.231 0.000 2.237 105 R HA 0.277 4.618 4.340 0.002 0.000 0.219 105 R C 1.021 177.472 176.300 0.253 0.000 1.080 105 R CA 0.599 56.832 56.100 0.222 0.000 0.995 105 R CB -0.469 29.904 30.300 0.122 0.000 0.875 105 R HN 1.453 nan 8.270 nan 0.000 0.462 106 G N -0.267 108.640 108.800 0.177 0.000 2.692 106 G HA2 -0.163 3.799 3.960 0.002 0.000 0.686 106 G HA3 -0.163 3.799 3.960 0.002 0.000 0.686 106 G C -0.951 173.905 174.900 -0.074 0.000 1.243 106 G CA -0.213 44.782 45.100 -0.175 0.000 0.782 106 G HN 0.218 nan 8.290 nan 0.000 0.625 107 T N 0.753 115.273 114.554 -0.057 0.000 2.848 107 T HA 0.565 4.916 4.350 0.002 0.000 0.285 107 T C -0.161 174.545 174.700 0.010 0.000 0.995 107 T CA -0.441 61.661 62.100 0.004 0.000 0.970 107 T CB 1.129 70.031 68.868 0.056 0.000 0.976 107 T HN 1.445 nan 8.240 nan 0.000 0.441 108 L N 6.526 127.742 121.223 -0.013 0.000 2.331 108 L HA 0.679 5.020 4.340 0.002 0.000 0.278 108 L C -0.961 175.912 176.870 0.005 0.000 1.106 108 L CA 0.147 54.988 54.840 0.002 0.000 0.824 108 L CB 0.835 42.873 42.059 -0.034 0.000 1.142 108 L HN 0.440 nan 8.230 nan 0.000 0.443 109 V N 4.413 124.364 119.914 0.062 0.000 2.444 109 V HA 0.479 4.600 4.120 0.002 0.000 0.294 109 V C -0.098 176.018 176.094 0.036 0.000 1.022 109 V CA -0.511 61.793 62.300 0.007 0.000 0.850 109 V CB 1.840 33.623 31.823 -0.068 0.000 0.992 109 V HN 0.854 nan 8.190 nan 0.000 0.426 110 T N 4.401 118.948 114.554 -0.011 0.000 2.779 110 T HA 0.493 4.844 4.350 0.002 0.000 0.280 110 T C -0.304 174.420 174.700 0.039 0.000 0.987 110 T CA -0.331 61.780 62.100 0.018 0.000 0.966 110 T CB 1.526 70.367 68.868 -0.046 0.000 0.933 110 T HN 0.335 nan 8.240 nan 0.000 0.442 111 V N 3.623 123.579 119.914 0.071 0.000 2.348 111 V HA 0.702 4.823 4.120 0.002 0.000 0.270 111 V C 0.191 176.349 176.094 0.107 0.000 1.037 111 V CA -0.286 62.055 62.300 0.068 0.000 0.872 111 V CB 0.909 32.764 31.823 0.053 0.000 1.002 111 V HN 0.916 nan 8.190 nan 0.000 0.464 112 S N 2.743 118.518 115.700 0.126 0.000 2.547 112 S HA 0.364 4.835 4.470 0.002 0.000 0.270 112 S C 0.747 175.420 174.600 0.122 0.000 1.150 112 S CA 0.114 58.410 58.200 0.159 0.000 0.850 112 S CB 2.151 65.546 63.200 0.326 0.000 1.118 112 S HN 0.877 nan 8.310 nan 0.000 0.461 113 S N 2.036 117.782 115.700 0.077 0.000 2.558 113 S HA 0.404 4.875 4.470 0.002 0.000 0.217 113 S C 0.873 175.497 174.600 0.040 0.000 0.975 113 S CA 0.276 58.504 58.200 0.048 0.000 0.912 113 S CB -0.274 62.938 63.200 0.020 0.000 0.776 113 S HN 1.141 nan 8.310 nan 0.000 0.526 114 A N 1.820 124.660 122.820 0.032 0.000 2.407 114 A HA 0.593 4.914 4.320 0.002 0.000 0.248 114 A C 0.526 178.159 177.584 0.081 0.000 1.082 114 A CA -0.403 51.597 52.037 -0.061 0.000 0.785 114 A CB 0.165 18.930 19.000 -0.392 0.000 1.020 114 A HN 0.369 nan 8.150 nan 0.000 0.489 115 S N 0.573 116.299 115.700 0.043 0.000 2.592 115 S HA 0.354 4.825 4.470 0.002 0.000 0.271 115 S C 0.623 175.377 174.600 0.256 0.000 1.326 115 S CA -0.343 57.931 58.200 0.122 0.000 1.024 115 S CB 0.648 63.888 63.200 0.066 0.000 0.921 115 S HN 0.784 nan 8.310 nan 0.000 0.527 116 T N 2.831 117.544 114.554 0.266 0.000 2.918 116 T HA 0.288 4.639 4.350 0.002 0.000 0.302 116 T C 0.056 174.927 174.700 0.286 0.000 1.045 116 T CA -0.129 62.172 62.100 0.336 0.000 1.114 116 T CB 0.274 69.265 68.868 0.206 0.000 0.965 116 T HN 0.467 nan 8.240 nan 0.000 0.540 117 K N 0.958 121.575 120.400 0.361 0.000 2.535 117 K HA 0.518 4.840 4.320 0.002 0.000 0.250 117 K C -0.017 176.737 176.600 0.256 0.000 0.948 117 K CA -0.651 55.789 56.287 0.255 0.000 0.796 117 K CB 1.454 34.076 32.500 0.203 0.000 1.216 117 K HN 0.786 nan 8.250 nan 0.000 0.432 118 G N 3.634 112.548 108.800 0.189 0.000 2.539 118 G HA2 0.370 4.331 3.960 0.002 0.000 0.258 118 G HA3 0.370 4.331 3.960 0.002 0.000 0.258 118 G C -2.433 172.483 174.900 0.027 0.000 1.202 118 G CA -0.983 44.193 45.100 0.125 0.000 0.851 118 G HN 0.426 nan 8.290 nan 0.000 0.556 119 P HA 0.305 nan 4.420 nan 0.000 0.278 119 P C -0.633 176.658 177.300 -0.016 0.000 1.258 119 P CA -0.452 62.646 63.100 -0.002 0.000 0.811 119 P CB 1.613 33.244 31.700 -0.115 0.000 1.063 120 S N 0.148 115.855 115.700 0.011 0.000 2.449 120 S HA 0.422 4.894 4.470 0.002 0.000 0.310 120 S C -0.189 174.296 174.600 -0.192 0.000 1.096 120 S CA -0.586 57.550 58.200 -0.107 0.000 1.095 120 S CB 0.810 64.003 63.200 -0.011 0.000 1.007 120 S HN 0.176 nan 8.310 nan 0.000 0.474 121 V N 4.371 124.049 119.914 -0.394 0.000 2.459 121 V HA 0.605 4.726 4.120 0.002 0.000 0.295 121 V C -1.000 174.754 176.094 -0.566 0.000 1.029 121 V CA -0.527 61.591 62.300 -0.302 0.000 0.874 121 V CB 0.885 32.590 31.823 -0.196 0.000 0.985 121 V HN 0.771 nan 8.190 nan 0.000 0.438 122 F N 5.020 124.978 119.950 0.013 0.000 2.563 122 F HA 0.636 5.164 4.527 0.002 0.000 0.316 122 F C -2.345 173.475 175.800 0.035 0.000 1.076 122 F CA -2.521 55.492 58.000 0.021 0.000 0.921 122 F CB 2.512 41.526 39.000 0.022 0.000 1.209 122 F HN 0.285 nan 8.300 nan 0.000 0.462 123 P HA 0.280 nan 4.420 nan 0.000 0.284 123 P C -1.054 176.343 177.300 0.162 0.000 1.253 123 P CA -0.222 62.980 63.100 0.171 0.000 0.800 123 P CB 1.321 33.106 31.700 0.141 0.000 0.961 124 L N 2.411 123.726 121.223 0.153 0.000 2.297 124 L HA 0.483 4.824 4.340 0.002 0.000 0.277 124 L C 0.894 177.814 176.870 0.084 0.000 1.040 124 L CA -0.827 54.075 54.840 0.103 0.000 0.867 124 L CB 0.730 42.845 42.059 0.092 0.000 1.244 124 L HN 0.365 nan 8.230 nan 0.000 0.433 125 A N 5.570 128.430 122.820 0.067 0.000 2.407 125 A HA 0.617 4.938 4.320 0.002 0.000 0.248 125 A C -2.107 175.491 177.584 0.023 0.000 1.082 125 A CA -0.965 51.105 52.037 0.056 0.000 0.785 125 A CB -0.172 18.860 19.000 0.054 0.000 1.020 125 A HN 0.422 nan 8.150 nan 0.000 0.489 126 P HA 0.299 nan 4.420 nan 0.000 0.274 126 P C -0.250 177.049 177.300 -0.002 0.000 1.237 126 P CA -0.083 63.007 63.100 -0.016 0.000 0.793 126 P CB 1.281 32.958 31.700 -0.038 0.000 0.977 137 T N -1.924 112.620 114.554 -0.016 0.000 2.930 137 T HA 0.891 5.243 4.350 0.002 0.000 0.290 137 T C -0.254 174.424 174.700 -0.037 0.000 1.052 137 T CA -0.288 61.795 62.100 -0.029 0.000 1.017 137 T CB 2.720 71.568 68.868 -0.033 0.000 1.137 137 T HN 1.291 nan 8.240 nan 0.000 0.511 138 A N 0.432 123.215 122.820 -0.061 0.000 2.475 138 A HA 0.901 5.222 4.320 0.002 0.000 0.301 138 A C -0.377 177.141 177.584 -0.109 0.000 1.059 138 A CA -0.861 51.134 52.037 -0.070 0.000 0.710 138 A CB 1.334 20.295 19.000 -0.066 0.000 1.288 138 A HN 1.505 nan 8.150 nan 0.000 0.408 139 A N 1.139 123.904 122.820 -0.091 0.000 2.305 139 A HA 0.783 5.104 4.320 0.002 0.000 0.322 139 A C -0.501 177.013 177.584 -0.116 0.000 1.187 139 A CA -0.346 51.626 52.037 -0.109 0.000 0.825 139 A CB 0.173 19.137 19.000 -0.061 0.000 1.164 139 A HN 2.009 nan 8.150 nan 0.000 0.498 140 L N -0.003 121.116 121.223 -0.174 0.000 2.415 140 L HA 1.078 5.419 4.340 0.002 0.000 0.256 140 L C -0.034 176.782 176.870 -0.090 0.000 1.010 140 L CA -0.085 54.680 54.840 -0.124 0.000 0.826 140 L CB 1.681 43.633 42.059 -0.177 0.000 1.405 140 L HN 1.115 nan 8.230 nan 0.000 0.410 141 G N -0.947 107.924 108.800 0.118 0.000 2.561 141 G HA2 0.614 4.575 3.960 0.002 0.000 0.310 141 G HA3 0.614 4.575 3.960 0.002 0.000 0.310 141 G C -1.599 173.571 174.900 0.450 0.000 1.292 141 G CA -0.127 45.182 45.100 0.349 0.000 0.811 141 G HN 1.476 nan 8.290 nan 0.000 0.482 142 c N -1.090 117.744 118.600 0.389 0.000 2.686 142 c HA 0.809 5.380 4.570 0.002 0.000 0.318 142 c C -0.743 173.442 174.090 0.157 0.000 1.160 142 c CA -1.104 55.346 56.329 0.200 0.000 1.396 142 c CB 0.493 43.027 42.510 0.039 0.000 1.924 142 c HN 0.990 nan 8.230 nan 0.000 0.471 143 L N 4.097 125.416 121.223 0.159 0.000 2.264 143 L HA 0.721 5.062 4.340 0.002 0.000 0.289 143 L C -0.402 176.576 176.870 0.179 0.000 1.044 143 L CA -0.081 54.859 54.840 0.167 0.000 0.807 143 L CB 1.237 43.407 42.059 0.184 0.000 1.192 143 L HN 0.718 nan 8.230 nan 0.000 0.425 144 V N 5.941 125.949 119.914 0.157 0.000 2.294 144 V HA 0.421 4.542 4.120 0.002 0.000 0.272 144 V C 0.121 176.371 176.094 0.260 0.000 1.027 144 V CA -0.681 61.705 62.300 0.143 0.000 0.823 144 V CB 0.600 32.458 31.823 0.058 0.000 1.030 144 V HN 0.690 nan 8.190 nan 0.000 0.457 145 K N 2.907 123.460 120.400 0.256 0.000 2.138 145 K HA 0.447 4.768 4.320 0.002 0.000 0.263 145 K C -0.585 176.157 176.600 0.235 0.000 0.965 145 K CA -0.709 55.726 56.287 0.247 0.000 0.868 145 K CB 1.068 33.730 32.500 0.269 0.000 1.083 145 K HN 0.642 nan 8.250 nan 0.000 0.443 146 D N 1.699 122.181 120.400 0.137 0.000 2.828 146 D HA -0.193 4.449 4.640 0.002 0.000 0.241 146 D C -1.068 175.306 176.300 0.123 0.000 1.142 146 D CA 1.144 55.186 54.000 0.069 0.000 0.755 146 D CB -1.370 39.478 40.800 0.081 0.000 1.014 146 D HN 0.492 nan 8.370 nan 0.000 0.420 147 Y N -1.465 118.878 120.300 0.072 0.000 2.602 147 Y HA 0.824 5.375 4.550 0.002 0.000 0.342 147 Y C -0.939 175.119 175.900 0.263 0.000 1.029 147 Y CA -1.774 56.329 58.100 0.005 0.000 1.080 147 Y CB 1.633 39.889 38.460 -0.340 0.000 1.284 147 Y HN -0.021 nan 8.280 nan 0.000 0.485 148 F N 2.959 123.072 119.950 0.272 0.000 2.654 148 F HA 0.633 5.162 4.527 0.002 0.000 0.314 148 F C -3.088 172.965 175.800 0.421 0.000 1.116 148 F CA -2.043 56.161 58.000 0.340 0.000 1.017 148 F CB 2.315 41.431 39.000 0.193 0.000 1.285 148 F HN 0.443 nan 8.300 nan 0.000 0.448 149 P HA 0.211 nan 4.420 nan 0.000 0.306 149 P C -0.910 176.336 177.300 -0.089 0.000 1.309 149 P CA -0.214 62.399 63.100 -0.811 0.000 0.759 149 P CB 1.005 32.156 31.700 -0.916 0.000 1.314 150 E N 0.232 120.241 120.200 -0.317 0.000 2.408 150 E HA 0.171 4.522 4.350 0.002 0.000 0.259 150 E C -1.817 174.730 176.600 -0.090 0.000 1.110 150 E CA -0.819 55.476 56.400 -0.175 0.000 0.929 150 E CB -0.339 29.130 29.700 -0.384 0.000 0.971 150 E HN 0.426 nan 8.360 nan 0.000 0.438 151 P HA 0.342 nan 4.420 nan 0.000 0.288 151 P C -0.894 176.414 177.300 0.013 0.000 1.300 151 P CA -0.661 62.434 63.100 -0.008 0.000 0.910 151 P CB 1.459 33.138 31.700 -0.034 0.000 1.256 152 V N 0.554 120.419 119.914 -0.081 0.000 2.628 152 V HA 0.543 4.665 4.120 0.002 0.000 0.306 152 V C 0.409 176.448 176.094 -0.091 0.000 1.045 152 V CA -0.268 61.924 62.300 -0.180 0.000 0.905 152 V CB 1.915 33.424 31.823 -0.523 0.000 0.997 152 V HN 0.842 nan 8.190 nan 0.000 0.436 153 T N 1.707 116.215 114.554 -0.077 0.000 2.912 153 T HA 0.889 5.240 4.350 0.002 0.000 0.288 153 T C -0.661 174.001 174.700 -0.064 0.000 1.030 153 T CA -0.616 61.457 62.100 -0.044 0.000 1.020 153 T CB 1.893 70.744 68.868 -0.029 0.000 1.056 153 T HN 0.366 nan 8.240 nan 0.000 0.480 163 S N -0.527 115.208 115.700 0.057 0.000 3.561 163 S HA -0.146 4.325 4.470 0.002 0.000 0.318 163 S C 1.269 175.896 174.600 0.044 0.000 1.181 163 S CA 1.838 60.057 58.200 0.030 0.000 0.916 163 S CB -1.373 61.839 63.200 0.021 0.000 0.966 163 S HN 1.161 nan 8.310 nan 0.000 0.550 164 G N -0.391 108.453 108.800 0.074 0.000 2.213 164 G HA2 -0.112 3.850 3.960 0.002 0.000 0.236 164 G HA3 -0.112 3.850 3.960 0.002 0.000 0.236 164 G C 0.848 175.799 174.900 0.085 0.000 0.991 164 G CA 0.864 46.010 45.100 0.077 0.000 0.629 164 G HN 1.698 nan 8.290 nan 0.000 0.517 165 A N -0.819 122.052 122.820 0.086 0.000 2.066 165 A HA 0.552 4.874 4.320 0.002 0.000 0.218 165 A C 1.158 178.798 177.584 0.093 0.000 1.157 165 A CA 1.687 53.769 52.037 0.074 0.000 0.670 165 A CB 0.043 19.079 19.000 0.060 0.000 0.804 165 A HN 1.306 nan 8.150 nan 0.000 0.453 166 L N 0.854 122.162 121.223 0.141 0.000 2.295 166 L HA 0.488 4.829 4.340 0.002 0.000 0.281 166 L C 0.797 177.753 176.870 0.143 0.000 1.018 166 L CA 0.838 55.767 54.840 0.149 0.000 0.841 166 L CB 1.265 43.454 42.059 0.217 0.000 1.218 166 L HN 0.260 nan 8.230 nan 0.000 0.424 167 T N -0.983 113.621 114.554 0.083 0.000 3.010 167 T HA 0.150 4.502 4.350 0.002 0.000 0.252 167 T C 0.786 175.499 174.700 0.022 0.000 0.963 167 T CA 0.442 62.582 62.100 0.067 0.000 0.952 167 T CB -0.141 68.760 68.868 0.057 0.000 1.182 167 T HN 0.472 nan 8.240 nan 0.000 0.495 168 S N 1.324 117.031 115.700 0.011 0.000 2.515 168 S HA 0.495 4.966 4.470 0.002 0.000 0.285 168 S C 0.936 175.514 174.600 -0.036 0.000 1.265 168 S CA 0.747 58.940 58.200 -0.010 0.000 1.079 168 S CB -1.015 62.183 63.200 -0.003 0.000 0.877 168 S HN 1.491 nan 8.310 nan 0.000 0.493 172 H N 1.988 121.066 119.070 0.013 0.000 3.078 172 H HA 0.557 5.114 4.556 0.002 0.000 0.319 172 H C -0.868 174.503 175.328 0.073 0.000 0.995 172 H CA -0.277 55.748 56.048 -0.038 0.000 1.417 172 H CB 1.499 31.187 29.762 -0.123 0.000 1.598 172 H HN 0.652 nan 8.280 nan 0.000 0.515 173 T N 5.884 120.623 114.554 0.309 0.000 2.744 173 T HA 0.185 4.537 4.350 0.002 0.000 0.291 173 T C -0.337 174.460 174.700 0.162 0.000 0.957 173 T CA -0.295 61.966 62.100 0.267 0.000 1.002 173 T CB 0.006 69.006 68.868 0.219 0.000 0.919 173 T HN 0.241 nan 8.240 nan 0.000 0.468 174 F N 3.892 123.868 119.950 0.044 0.000 2.375 174 F HA 0.403 4.931 4.527 0.002 0.000 0.333 174 F C -1.663 174.179 175.800 0.071 0.000 1.104 174 F CA -2.377 55.623 58.000 0.000 0.000 1.149 174 F CB 0.200 39.146 39.000 -0.090 0.000 1.190 174 F HN 0.350 nan 8.300 nan 0.000 0.533 175 P HA 0.144 nan 4.420 nan 0.000 0.267 175 P C -0.905 176.516 177.300 0.201 0.000 1.200 175 P CA -0.242 62.965 63.100 0.178 0.000 0.772 175 P CB 0.437 32.222 31.700 0.142 0.000 0.855 176 A N 2.697 125.631 122.820 0.190 0.000 2.425 176 A HA 0.270 4.591 4.320 0.002 0.000 0.242 176 A C -0.000 177.708 177.584 0.207 0.000 1.077 176 A CA -0.257 51.913 52.037 0.221 0.000 0.781 176 A CB 0.143 19.295 19.000 0.254 0.000 1.020 176 A HN 0.443 nan 8.150 nan 0.000 0.494 177 V N 2.812 122.829 119.914 0.172 0.000 2.539 177 V HA 0.452 4.573 4.120 0.002 0.000 0.292 177 V C -0.462 175.688 176.094 0.094 0.000 1.045 177 V CA -0.676 61.694 62.300 0.117 0.000 0.945 177 V CB 1.305 33.161 31.823 0.055 0.000 0.993 177 V HN 0.843 nan 8.190 nan 0.000 0.464 178 L N 7.226 128.464 121.223 0.025 0.000 2.261 178 L HA 0.457 4.799 4.340 0.002 0.000 0.289 178 L C 0.263 177.033 176.870 -0.166 0.000 1.059 178 L CA 0.430 55.148 54.840 -0.205 0.000 0.816 178 L CB 1.011 42.959 42.059 -0.185 0.000 1.191 178 L HN 0.790 nan 8.230 nan 0.000 0.431 179 Q N 2.119 121.795 119.800 -0.207 0.000 2.407 179 Q HA 0.453 4.795 4.340 0.002 0.000 0.214 179 Q C 0.392 176.314 176.000 -0.130 0.000 1.043 179 Q CA -0.365 55.357 55.803 -0.134 0.000 0.983 179 Q CB 0.550 29.215 28.738 -0.122 0.000 1.211 179 Q HN 0.813 nan 8.270 nan 0.000 0.564 183 G N 1.577 110.268 108.800 -0.182 0.000 2.175 183 G HA2 -0.191 3.770 3.960 0.002 0.000 0.244 183 G HA3 -0.191 3.770 3.960 0.002 0.000 0.244 183 G C -0.089 174.627 174.900 -0.305 0.000 0.982 183 G CA 0.220 45.174 45.100 -0.242 0.000 0.641 183 G HN 0.683 nan 8.290 nan 0.000 0.527 184 L N -0.294 120.776 121.223 -0.255 0.000 2.416 184 L HA 0.717 5.058 4.340 0.002 0.000 0.262 184 L C 0.488 177.121 176.870 -0.394 0.000 1.093 184 L CA -1.451 53.260 54.840 -0.215 0.000 0.801 184 L CB 0.695 42.693 42.059 -0.102 0.000 1.191 184 L HN 0.084 nan 8.230 nan 0.000 0.459 185 Y N -0.535 119.558 120.300 -0.345 0.000 2.419 185 Y HA 0.470 5.021 4.550 0.002 0.000 0.328 185 Y C 0.231 175.793 175.900 -0.564 0.000 1.162 185 Y CA -0.372 57.416 58.100 -0.520 0.000 1.174 185 Y CB 1.951 39.919 38.460 -0.820 0.000 1.228 185 Y HN 0.425 nan 8.280 nan 0.000 0.473 186 S N 2.520 118.190 115.700 -0.049 0.000 2.548 186 S HA 0.795 5.266 4.470 0.002 0.000 0.286 186 S C -1.503 173.235 174.600 0.231 0.000 1.098 186 S CA -0.744 57.535 58.200 0.131 0.000 0.930 186 S CB 1.684 64.939 63.200 0.091 0.000 1.070 186 S HN 0.520 nan 8.310 nan 0.000 0.480 187 L N -0.732 120.674 121.223 0.306 0.000 2.397 187 L HA 0.978 5.319 4.340 0.002 0.000 0.251 187 L C -0.678 176.297 176.870 0.175 0.000 1.064 187 L CA -0.533 54.447 54.840 0.232 0.000 0.859 187 L CB 1.382 43.602 42.059 0.268 0.000 1.468 187 L HN 0.480 nan 8.230 nan 0.000 0.411 188 S N -0.225 115.569 115.700 0.156 0.000 2.548 188 S HA 0.814 5.285 4.470 0.002 0.000 0.286 188 S C -1.042 173.708 174.600 0.251 0.000 1.098 188 S CA -0.616 57.667 58.200 0.139 0.000 0.930 188 S CB 1.690 64.892 63.200 0.004 0.000 1.070 188 S HN 0.867 nan 8.310 nan 0.000 0.480 189 S N 1.620 117.492 115.700 0.288 0.000 2.532 189 S HA 0.778 5.249 4.470 0.002 0.000 0.299 189 S C -0.832 174.044 174.600 0.460 0.000 1.105 189 S CA -0.598 57.854 58.200 0.420 0.000 1.018 189 S CB 0.604 64.076 63.200 0.454 0.000 1.021 189 S HN 0.795 nan 8.310 nan 0.000 0.483 190 V N 2.278 122.399 119.914 0.344 0.000 2.914 190 V HA 0.976 5.098 4.120 0.002 0.000 0.314 190 V C -0.691 175.347 176.094 -0.093 0.000 1.084 190 V CA -0.768 61.608 62.300 0.127 0.000 0.963 190 V CB 1.462 33.355 31.823 0.118 0.000 1.025 190 V HN 0.721 nan 8.190 nan 0.000 0.432 191 V N 2.219 121.904 119.914 -0.381 0.000 2.686 191 V HA 0.695 4.816 4.120 0.002 0.000 0.306 191 V C -0.115 175.764 176.094 -0.358 0.000 1.065 191 V CA 0.185 62.196 62.300 -0.482 0.000 0.894 191 V CB 2.433 33.684 31.823 -0.954 0.000 1.004 191 V HN 1.176 nan 8.190 nan 0.000 0.424 192 T N 6.585 121.004 114.554 -0.225 0.000 2.767 192 T HA 0.657 5.009 4.350 0.002 0.000 0.288 192 T C -0.270 174.317 174.700 -0.187 0.000 0.963 192 T CA -0.080 61.916 62.100 -0.173 0.000 1.019 192 T CB 1.136 69.952 68.868 -0.086 0.000 0.923 192 T HN 1.144 nan 8.240 nan 0.000 0.468 193 V N 1.428 121.222 119.914 -0.201 0.000 3.160 193 V HA 0.793 4.915 4.120 0.002 0.000 0.310 193 V C -3.101 172.950 176.094 -0.072 0.000 1.181 193 V CA -3.421 58.788 62.300 -0.152 0.000 1.047 193 V CB 1.672 33.324 31.823 -0.285 0.000 1.068 193 V HN 0.445 nan 8.190 nan 0.000 0.441 194 P HA 0.280 nan 4.420 nan 0.000 0.267 194 P C 0.803 178.112 177.300 0.014 0.000 1.209 194 P CA 0.342 63.447 63.100 0.009 0.000 0.763 194 P CB 1.025 32.745 31.700 0.033 0.000 0.816 195 S N 2.298 117.999 115.700 0.001 0.000 2.392 195 S HA -0.195 4.276 4.470 0.002 0.000 0.232 195 S C 1.809 176.425 174.600 0.026 0.000 1.041 195 S CA 2.104 60.308 58.200 0.006 0.000 1.026 195 S CB -0.780 62.420 63.200 0.001 0.000 0.845 195 S HN 0.694 nan 8.310 nan 0.000 0.465 196 S N 1.288 117.005 115.700 0.027 0.000 2.555 196 S HA -0.012 4.460 4.470 0.002 0.000 0.230 196 S C 1.617 176.244 174.600 0.045 0.000 0.978 196 S CA 0.936 59.154 58.200 0.031 0.000 0.934 196 S CB -0.345 62.869 63.200 0.023 0.000 0.766 196 S HN 0.579 nan 8.310 nan 0.000 0.533 197 S N 0.806 116.548 115.700 0.070 0.000 2.535 197 S HA 0.296 4.768 4.470 0.002 0.000 0.214 197 S C 1.534 176.212 174.600 0.130 0.000 0.980 197 S CA -0.305 57.952 58.200 0.096 0.000 0.907 197 S CB -0.633 62.651 63.200 0.140 0.000 0.790 197 S HN 0.504 nan 8.310 nan 0.000 0.510 198 L N 1.112 122.410 121.223 0.125 0.000 2.201 198 L HA 0.095 4.436 4.340 0.002 0.000 0.212 198 L C 2.613 179.547 176.870 0.106 0.000 1.105 198 L CA 1.173 56.102 54.840 0.149 0.000 0.775 198 L CB -0.734 41.380 42.059 0.091 0.000 0.913 198 L HN 0.568 nan 8.230 nan 0.000 0.440 199 G N -0.940 107.900 108.800 0.067 0.000 2.880 199 G HA2 0.010 3.972 3.960 0.002 0.000 0.209 199 G HA3 0.010 3.972 3.960 0.002 0.000 0.209 199 G C 0.647 175.566 174.900 0.032 0.000 1.157 199 G CA 0.735 45.862 45.100 0.046 0.000 0.779 199 G HN 0.405 nan 8.290 nan 0.000 0.539 206 Y N 2.428 122.807 120.300 0.132 0.000 2.326 206 Y HA 0.692 5.243 4.550 0.002 0.000 0.331 206 Y C 0.052 176.129 175.900 0.296 0.000 0.962 206 Y CA -1.105 57.137 58.100 0.237 0.000 1.167 206 Y CB 1.225 39.813 38.460 0.214 0.000 1.148 206 Y HN 0.480 nan 8.280 nan 0.000 0.463 207 I N 3.566 124.381 120.570 0.408 0.000 2.420 207 I HA 0.212 4.384 4.170 0.002 0.000 0.282 207 I C -0.396 175.674 176.117 -0.078 0.000 1.019 207 I CA -0.704 60.690 61.300 0.158 0.000 1.130 207 I CB 1.049 39.087 38.000 0.064 0.000 1.262 207 I HN 0.641 nan 8.210 nan 0.000 0.454 208 c N 6.523 124.852 118.600 -0.452 0.000 2.634 208 c HA 0.198 4.770 4.570 0.002 0.000 0.418 208 c C 0.246 174.032 174.090 -0.507 0.000 1.373 208 c CA -0.124 55.597 56.329 -1.014 0.000 1.756 208 c CB -1.126 40.859 42.510 -0.876 0.000 2.589 208 c HN 0.811 nan 8.230 nan 0.000 0.602 209 N N 3.777 122.183 118.700 -0.491 0.000 2.399 209 N HA 0.594 5.335 4.740 0.002 0.000 0.280 209 N C -1.454 173.912 175.510 -0.240 0.000 1.008 209 N CA -0.602 52.288 53.050 -0.267 0.000 0.894 209 N CB 1.869 40.253 38.487 -0.172 0.000 1.273 209 N HN 0.457 nan 8.380 nan 0.000 0.486 210 V N 1.850 121.653 119.914 -0.185 0.000 2.487 210 V HA 0.424 4.545 4.120 0.002 0.000 0.298 210 V C -0.446 175.580 176.094 -0.113 0.000 1.028 210 V CA -0.864 61.340 62.300 -0.159 0.000 0.860 210 V CB 1.623 33.346 31.823 -0.166 0.000 0.991 210 V HN 0.747 nan 8.190 nan 0.000 0.427 211 N N 2.774 121.416 118.700 -0.096 0.000 2.399 211 N HA 0.331 5.073 4.740 0.002 0.000 0.280 211 N C -1.155 174.334 175.510 -0.035 0.000 1.008 211 N CA -0.479 52.533 53.050 -0.062 0.000 0.894 211 N CB 1.145 39.597 38.487 -0.059 0.000 1.273 211 N HN 0.924 nan 8.380 nan 0.000 0.486 212 H N 4.286 123.272 119.070 -0.140 0.000 2.645 212 H HA 0.184 4.741 4.556 0.002 0.000 0.257 212 H C 0.314 175.589 175.328 -0.087 0.000 1.269 212 H CA -0.332 55.627 56.048 -0.147 0.000 1.409 212 H CB 0.782 30.447 29.762 -0.162 0.000 1.434 212 H HN 0.628 nan 8.280 nan 0.000 0.505 213 K N 2.402 122.657 120.400 -0.242 0.000 2.103 213 K HA -0.085 4.236 4.320 0.002 0.000 0.207 213 K C -1.016 175.398 176.600 -0.309 0.000 1.048 213 K CA 1.172 57.330 56.287 -0.216 0.000 0.930 213 K CB -0.498 31.914 32.500 -0.148 0.000 0.716 213 K HN 0.460 nan 8.250 nan 0.000 0.444 214 P HA -0.143 nan 4.420 nan 0.000 0.219 214 P C 0.934 178.058 177.300 -0.293 0.000 1.146 214 P CA 1.428 64.278 63.100 -0.417 0.000 0.808 214 P CB 0.098 31.508 31.700 -0.483 0.000 0.779 215 S N -3.102 112.399 115.700 -0.332 0.000 2.554 215 S HA 0.117 4.588 4.470 0.002 0.000 0.226 215 S C 0.523 175.114 174.600 -0.013 0.000 0.980 215 S CA -0.443 57.743 58.200 -0.023 0.000 0.939 215 S CB -0.976 62.359 63.200 0.226 0.000 0.832 215 S HN -0.013 nan 8.310 nan 0.000 0.486 216 N N 1.659 120.316 118.700 -0.072 0.000 2.714 216 N HA -0.115 4.627 4.740 0.002 0.000 0.252 216 N C -1.052 174.452 175.510 -0.010 0.000 1.014 216 N CA 1.368 54.392 53.050 -0.043 0.000 0.735 216 N CB -1.712 36.756 38.487 -0.031 0.000 0.924 216 N HN 0.542 nan 8.380 nan 0.000 0.540 217 T N 0.847 115.409 114.554 0.012 0.000 2.829 217 T HA 0.509 4.861 4.350 0.002 0.000 0.280 217 T C 0.314 175.015 174.700 0.001 0.000 0.999 217 T CA -0.557 61.558 62.100 0.024 0.000 0.983 217 T CB 2.343 71.253 68.868 0.069 0.000 0.968 217 T HN 0.029 nan 8.240 nan 0.000 0.446 218 K N 1.755 122.143 120.400 -0.022 0.000 2.378 218 K HA 0.753 5.075 4.320 0.002 0.000 0.252 218 K C -1.389 175.177 176.600 -0.056 0.000 0.931 218 K CA -0.850 55.411 56.287 -0.042 0.000 0.794 218 K CB 2.460 34.934 32.500 -0.043 0.000 1.181 218 K HN 0.288 nan 8.250 nan 0.000 0.425 219 V N 2.039 121.905 119.914 -0.080 0.000 2.638 219 V HA 0.314 4.435 4.120 0.002 0.000 0.306 219 V C -1.101 174.926 176.094 -0.112 0.000 1.052 219 V CA -0.997 61.246 62.300 -0.095 0.000 0.885 219 V CB 2.031 33.786 31.823 -0.114 0.000 0.999 219 V HN 0.711 nan 8.190 nan 0.000 0.424 220 D N 3.314 123.655 120.400 -0.098 0.000 2.308 220 D HA 0.585 5.226 4.640 0.002 0.000 0.242 220 D C -0.499 175.744 176.300 -0.096 0.000 1.059 220 D CA -0.516 53.422 54.000 -0.104 0.000 0.830 220 D CB 2.396 43.153 40.800 -0.071 0.000 1.161 220 D HN 0.445 nan 8.370 nan 0.000 0.494 221 K N 1.643 121.976 120.400 -0.112 0.000 2.545 221 K HA 0.273 4.595 4.320 0.002 0.000 0.252 221 K C -0.783 175.804 176.600 -0.021 0.000 0.948 221 K CA -0.697 55.547 56.287 -0.072 0.000 0.827 221 K CB 1.384 33.831 32.500 -0.089 0.000 1.128 221 K HN 0.222 nan 8.250 nan 0.000 0.429 222 R N 3.428 123.943 120.500 0.024 0.000 2.389 222 R HA 0.387 4.728 4.340 0.002 0.000 0.295 222 R C -0.734 175.642 176.300 0.125 0.000 1.075 222 R CA -0.348 55.804 56.100 0.086 0.000 1.005 222 R CB 0.562 30.903 30.300 0.068 0.000 0.987 222 R HN 0.447 nan 8.270 nan 0.000 0.452 227 P HA 0.050 nan 4.420 nan 0.000 0.267 227 P C -0.692 176.637 177.300 0.049 0.000 1.200 227 P CA -0.112 63.022 63.100 0.057 0.000 0.772 227 P CB 0.578 32.310 31.700 0.052 0.000 0.855 228 K N 0.000 120.423 120.400 0.039 0.000 2.780 228 K HA 0.000 4.321 4.320 0.002 0.000 0.191 228 K CA 0.000 56.308 56.287 0.034 0.000 0.838 228 K CB 0.000 32.518 32.500 0.030 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543