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 1yy3_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLFDFELPER LIAQVPLEQR DASRLMVLDK HTGELTDSSF KHIISFFNEG DATA SEQUENCE DCLVLNNTRV LPARLFGTKE DTGAKVELLL LKQETGDKWE TLAKPAKRVK DATA SEQUENCE KGTVVTFGDG RLKAICTEEL EHGGRKMEFQ YDGIFYEVLE SLGEMPLPPY DATA SEQUENCE IKEQLDDKEX XXXXXXXXXX XAAAPTAGLH FTEEILQQLK DKGVQIEFIT DATA SEQUENCE LHVGLGTFRX XXXXXXXXXX MHAEFYQMSE ETAAALNKVR ENGGRIISVG DATA SEQUENCE TTSTRTLETI AGEHDGQFKA SSGWTSIFIY PGYEFKAIDG MITNFHLPKS DATA SEQUENCE SLIMLVSALA GRENILRAYN HAVEEEYRFF SFGDAMLI 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.284 176.300 -0.026 0.000 2.045 4 D CA 0.000 54.022 54.000 0.037 0.000 0.868 4 D CB 0.000 40.853 40.800 0.088 0.000 0.688 5 L N 0.631 121.780 121.223 -0.122 0.000 2.554 5 L HA 0.370 4.702 4.340 -0.012 0.000 0.225 5 L C 0.367 176.875 176.870 -0.604 0.000 1.104 5 L CA 0.213 54.818 54.840 -0.392 0.000 0.866 5 L CB 0.111 41.819 42.059 -0.584 0.000 1.047 5 L HN 0.287 nan 8.230 nan 0.000 0.468 6 F N -0.243 119.742 119.950 0.059 0.000 2.831 6 F HA 0.336 4.856 4.527 -0.012 0.000 0.355 6 F C -0.043 175.840 175.800 0.137 0.000 1.341 6 F CA -1.068 56.964 58.000 0.053 0.000 1.201 6 F CB 0.153 39.169 39.000 0.027 0.000 1.058 6 F HN -0.128 nan 8.300 nan 0.000 0.514 7 D N 0.597 121.145 120.400 0.246 0.000 2.527 7 D HA 0.712 5.344 4.640 -0.012 0.000 0.233 7 D C -0.690 175.837 176.300 0.378 0.000 1.063 7 D CA -0.321 53.832 54.000 0.256 0.000 0.880 7 D CB 2.197 43.063 40.800 0.110 0.000 1.457 7 D HN -0.055 nan 8.370 nan 0.000 0.475 8 F N -0.854 119.109 119.950 0.022 0.000 3.122 8 F HA 0.473 4.992 4.527 -0.013 0.000 0.325 8 F C -1.411 174.386 175.800 -0.004 0.000 1.162 8 F CA -1.073 56.941 58.000 0.022 0.000 0.876 8 F CB 0.534 39.571 39.000 0.062 0.000 1.429 8 F HN 0.027 nan 8.300 nan 0.000 0.484 9 E N 1.820 122.007 120.200 -0.022 0.000 2.180 9 E HA 0.424 4.767 4.350 -0.012 0.000 0.283 9 E C -1.314 175.093 176.600 -0.323 0.000 1.061 9 E CA -0.248 56.053 56.400 -0.166 0.000 0.861 9 E CB 1.549 31.230 29.700 -0.032 0.000 1.056 9 E HN 0.619 nan 8.360 nan 0.000 0.407 10 L N 6.459 127.398 121.223 -0.474 0.000 2.454 10 L HA 0.390 4.722 4.340 -0.012 0.000 0.258 10 L C -2.648 174.020 176.870 -0.337 0.000 1.025 10 L CA -2.094 52.436 54.840 -0.517 0.000 0.901 10 L CB 1.358 42.990 42.059 -0.712 0.000 1.210 10 L HN 0.129 nan 8.230 nan 0.000 0.457 11 P HA 0.128 nan 4.420 nan 0.000 0.261 11 P C 0.421 177.635 177.300 -0.144 0.000 1.203 11 P CA 0.154 63.156 63.100 -0.163 0.000 0.767 11 P CB 0.507 32.133 31.700 -0.124 0.000 0.785 12 E N 2.959 123.088 120.200 -0.118 0.000 2.301 12 E HA -0.311 4.032 4.350 -0.012 0.000 0.202 12 E C 1.763 178.333 176.600 -0.050 0.000 1.017 12 E CA 1.114 57.460 56.400 -0.090 0.000 0.831 12 E CB -0.125 29.534 29.700 -0.069 0.000 0.742 12 E HN 0.564 nan 8.360 nan 0.000 0.491 13 R N 0.944 121.417 120.500 -0.046 0.000 2.062 13 R HA -0.027 4.306 4.340 -0.012 0.000 0.226 13 R C 2.198 178.498 176.300 -0.001 0.000 1.125 13 R CA 0.768 56.857 56.100 -0.017 0.000 0.966 13 R CB -0.667 29.621 30.300 -0.020 0.000 0.861 13 R HN 0.092 nan 8.270 nan 0.000 0.433 14 L N 1.562 122.768 121.223 -0.027 0.000 2.551 14 L HA 0.035 4.368 4.340 -0.012 0.000 0.230 14 L C 0.510 177.433 176.870 0.089 0.000 1.163 14 L CA 0.549 55.395 54.840 0.010 0.000 0.826 14 L CB -0.190 41.822 42.059 -0.079 0.000 0.943 14 L HN 0.268 nan 8.230 nan 0.000 0.452 15 I N 0.868 121.470 120.570 0.054 0.000 2.291 15 I HA 0.128 4.291 4.170 -0.012 0.000 0.292 15 I C 0.885 177.093 176.117 0.151 0.000 1.064 15 I CA -0.517 60.855 61.300 0.120 0.000 1.269 15 I CB 0.851 38.861 38.000 0.017 0.000 1.418 15 I HN -0.039 nan 8.210 nan 0.000 0.485 16 A N 5.652 128.599 122.820 0.212 0.000 2.550 16 A HA -0.041 4.271 4.320 -0.012 0.000 0.263 16 A C 1.247 178.975 177.584 0.240 0.000 1.065 16 A CA -0.026 52.137 52.037 0.211 0.000 0.786 16 A CB 0.120 19.271 19.000 0.252 0.000 0.985 16 A HN 0.765 nan 8.150 nan 0.000 0.518 17 Q N 1.631 121.535 119.800 0.174 0.000 2.030 17 Q HA -0.011 4.322 4.340 -0.012 0.000 0.204 17 Q C 0.880 177.022 176.000 0.237 0.000 0.986 17 Q CA 2.032 57.938 55.803 0.171 0.000 0.843 17 Q CB -0.218 28.581 28.738 0.102 0.000 0.904 17 Q HN 0.668 nan 8.270 nan 0.000 0.420 18 V N -0.196 119.818 119.914 0.168 0.000 3.155 18 V HA 0.514 4.627 4.120 -0.012 0.000 0.313 18 V C -2.513 173.599 176.094 0.029 0.000 1.162 18 V CA -2.706 59.630 62.300 0.059 0.000 1.048 18 V CB 2.187 33.980 31.823 -0.051 0.000 1.092 18 V HN 0.155 nan 8.190 nan 0.000 0.447 19 P HA 0.257 nan 4.420 nan 0.000 0.284 19 P C -0.352 176.891 177.300 -0.094 0.000 1.258 19 P CA -0.281 62.750 63.100 -0.115 0.000 0.824 19 P CB 1.273 32.763 31.700 -0.350 0.000 1.038 20 L N 2.319 123.514 121.223 -0.046 0.000 2.968 20 L HA 0.066 4.399 4.340 -0.012 0.000 0.235 20 L C 1.602 178.424 176.870 -0.080 0.000 1.323 20 L CA -0.004 54.804 54.840 -0.052 0.000 1.159 20 L CB -0.757 41.283 42.059 -0.032 0.000 1.523 20 L HN 0.457 nan 8.230 nan 0.000 0.468 21 E N -1.464 118.674 120.200 -0.104 0.000 2.492 21 E HA -0.313 4.030 4.350 -0.012 0.000 0.204 21 E C 1.514 178.072 176.600 -0.070 0.000 1.073 21 E CA 0.616 56.955 56.400 -0.103 0.000 0.887 21 E CB -0.077 29.553 29.700 -0.117 0.000 0.813 21 E HN 0.695 nan 8.360 nan 0.000 0.562 22 Q N 1.274 121.039 119.800 -0.057 0.000 2.030 22 Q HA -0.209 4.123 4.340 -0.012 0.000 0.204 22 Q C 0.849 176.833 176.000 -0.027 0.000 0.986 22 Q CA 2.016 57.797 55.803 -0.036 0.000 0.843 22 Q CB 0.180 28.900 28.738 -0.029 0.000 0.904 22 Q HN 0.458 nan 8.270 nan 0.000 0.420 23 R N -2.510 117.971 120.500 -0.033 0.000 3.034 23 R HA 0.199 4.532 4.340 -0.012 0.000 0.264 23 R C -0.264 176.024 176.300 -0.019 0.000 1.030 23 R CA -0.169 55.922 56.100 -0.015 0.000 0.903 23 R CB -0.221 30.082 30.300 0.004 0.000 1.414 23 R HN -0.189 nan 8.270 nan 0.000 0.429 24 D N 0.929 121.350 120.400 0.035 0.000 2.393 24 D HA -0.090 4.543 4.640 -0.012 0.000 0.220 24 D C 1.528 177.873 176.300 0.075 0.000 0.974 24 D CA 1.553 55.618 54.000 0.108 0.000 0.931 24 D CB -0.141 40.751 40.800 0.153 0.000 0.889 24 D HN 0.590 nan 8.370 nan 0.000 0.512 25 A N 1.220 124.050 122.820 0.016 0.000 1.891 25 A HA -0.280 4.033 4.320 -0.012 0.000 0.221 25 A C 1.247 178.842 177.584 0.019 0.000 1.394 25 A CA 1.972 54.011 52.037 0.004 0.000 0.730 25 A CB -1.347 17.643 19.000 -0.015 0.000 0.845 25 A HN 0.430 nan 8.150 nan 0.000 0.471 26 S N 0.793 116.484 115.700 -0.016 0.000 4.588 26 S HA -0.145 4.317 4.470 -0.012 0.000 0.498 26 S C 0.304 174.975 174.600 0.118 0.000 0.720 26 S CA 0.795 58.997 58.200 0.004 0.000 1.257 26 S CB -0.819 62.275 63.200 -0.177 0.000 1.968 26 S HN 0.621 nan 8.310 nan 0.000 0.362 27 R N 0.823 121.411 120.500 0.147 0.000 3.026 27 R HA 0.248 4.580 4.340 -0.012 0.000 0.284 27 R C 0.130 176.640 176.300 0.350 0.000 1.013 27 R CA -0.073 56.168 56.100 0.235 0.000 1.188 27 R CB -0.007 30.440 30.300 0.246 0.000 1.151 27 R HN 0.636 nan 8.270 nan 0.000 0.514 28 L N 0.943 122.378 121.223 0.353 0.000 2.563 28 L HA 0.250 4.583 4.340 -0.012 0.000 0.259 28 L C -1.026 175.921 176.870 0.128 0.000 1.034 28 L CA -0.161 54.818 54.840 0.231 0.000 0.899 28 L CB 1.465 43.632 42.059 0.180 0.000 1.159 28 L HN 0.481 nan 8.230 nan 0.000 0.456 29 M N 3.607 123.236 119.600 0.047 0.000 2.303 29 M HA 0.205 4.678 4.480 -0.012 0.000 0.350 29 M C -0.716 175.482 176.300 -0.170 0.000 1.518 29 M CA 0.357 55.591 55.300 -0.110 0.000 1.070 29 M CB 0.863 33.311 32.600 -0.253 0.000 1.910 29 M HN 0.368 nan 8.290 nan 0.000 0.458 30 V N 7.002 126.839 119.914 -0.128 0.000 2.347 30 V HA 0.332 4.445 4.120 -0.012 0.000 0.280 30 V C -0.429 175.587 176.094 -0.130 0.000 1.021 30 V CA -0.859 61.336 62.300 -0.176 0.000 0.847 30 V CB 1.624 33.338 31.823 -0.182 0.000 0.990 30 V HN 0.660 nan 8.190 nan 0.000 0.444 31 L N 5.143 126.274 121.223 -0.153 0.000 2.322 31 L HA 0.603 4.936 4.340 -0.012 0.000 0.281 31 L C -0.152 176.664 176.870 -0.090 0.000 1.014 31 L CA -0.018 54.752 54.840 -0.116 0.000 0.815 31 L CB 1.735 43.715 42.059 -0.132 0.000 1.247 31 L HN 0.539 nan 8.230 nan 0.000 0.421 32 D N 5.208 125.578 120.400 -0.050 0.000 2.374 32 D HA 0.015 4.648 4.640 -0.012 0.000 0.240 32 D C 0.775 177.064 176.300 -0.018 0.000 1.229 32 D CA -0.017 53.973 54.000 -0.018 0.000 0.895 32 D CB 1.333 42.139 40.800 0.010 0.000 1.046 32 D HN 0.654 nan 8.370 nan 0.000 0.498 33 K N 2.919 123.294 120.400 -0.042 0.000 2.023 33 K HA -0.317 3.995 4.320 -0.012 0.000 0.227 33 K C 1.142 177.674 176.600 -0.114 0.000 1.054 33 K CA 1.894 58.114 56.287 -0.112 0.000 0.977 33 K CB -0.031 32.373 32.500 -0.160 0.000 0.733 33 K HN 0.479 nan 8.250 nan 0.000 0.451 34 H N -0.629 118.416 119.070 -0.042 0.000 2.256 34 H HA -0.088 4.461 4.556 -0.012 0.000 0.301 34 H C 2.440 177.756 175.328 -0.020 0.000 1.062 34 H CA 2.437 58.470 56.048 -0.026 0.000 1.283 34 H CB -0.947 28.802 29.762 -0.022 0.000 1.379 34 H HN 0.582 nan 8.280 nan 0.000 0.493 35 T N -2.528 112.102 114.554 0.127 0.000 2.759 35 T HA -0.090 4.252 4.350 -0.012 0.000 0.269 35 T C 2.070 176.785 174.700 0.025 0.000 1.042 35 T CA 1.708 63.842 62.100 0.056 0.000 1.140 35 T CB -0.792 68.096 68.868 0.034 0.000 0.864 35 T HN 0.722 nan 8.240 nan 0.000 0.455 36 G N 1.005 109.811 108.800 0.010 0.000 2.176 36 G HA2 -0.272 3.680 3.960 -0.012 0.000 0.253 36 G HA3 -0.272 3.680 3.960 -0.012 0.000 0.253 36 G C -0.096 174.792 174.900 -0.020 0.000 0.979 36 G CA 0.375 45.469 45.100 -0.010 0.000 0.641 36 G HN 0.935 nan 8.290 nan 0.000 0.530 37 E N -0.260 119.932 120.200 -0.014 0.000 2.461 37 E HA 0.366 4.709 4.350 -0.012 0.000 0.263 37 E C 0.450 177.019 176.600 -0.052 0.000 1.143 37 E CA 0.185 56.571 56.400 -0.024 0.000 0.994 37 E CB 0.065 29.759 29.700 -0.009 0.000 0.973 37 E HN 0.418 nan 8.360 nan 0.000 0.457 38 L N 3.285 124.460 121.223 -0.079 0.000 2.613 38 L HA 0.150 4.483 4.340 -0.012 0.000 0.275 38 L C 0.350 177.135 176.870 -0.143 0.000 1.453 38 L CA -0.650 54.112 54.840 -0.129 0.000 0.725 38 L CB 0.614 42.560 42.059 -0.188 0.000 1.013 38 L HN 0.621 nan 8.230 nan 0.000 0.520 39 T N -3.478 111.046 114.554 -0.050 0.000 2.589 39 T HA 0.248 4.591 4.350 -0.012 0.000 0.342 39 T C 0.106 174.839 174.700 0.054 0.000 1.044 39 T CA 0.400 62.508 62.100 0.013 0.000 1.020 39 T CB 1.207 70.122 68.868 0.079 0.000 1.070 39 T HN 0.266 nan 8.240 nan 0.000 0.524 40 D N -1.212 119.273 120.400 0.141 0.000 2.784 40 D HA 0.797 5.430 4.640 -0.012 0.000 0.256 40 D C -0.248 176.177 176.300 0.208 0.000 1.129 40 D CA -0.225 53.913 54.000 0.230 0.000 1.102 40 D CB 1.419 42.403 40.800 0.306 0.000 1.330 40 D HN 0.826 nan 8.370 nan 0.000 0.626 41 S N -1.518 114.307 115.700 0.208 0.000 2.577 41 S HA 0.396 4.859 4.470 -0.012 0.000 0.287 41 S C -2.014 172.630 174.600 0.074 0.000 1.066 41 S CA -0.145 58.136 58.200 0.134 0.000 1.189 41 S CB -0.863 62.452 63.200 0.191 0.000 1.324 41 S HN 0.916 nan 8.310 nan 0.000 0.436 42 S N 0.274 115.937 115.700 -0.061 0.000 2.595 42 S HA 0.728 5.191 4.470 -0.012 0.000 0.281 42 S C -0.199 174.385 174.600 -0.027 0.000 1.117 42 S CA -0.490 57.678 58.200 -0.054 0.000 0.873 42 S CB 1.257 64.351 63.200 -0.177 0.000 1.108 42 S HN 1.027 nan 8.310 nan 0.000 0.477 43 F N 1.827 121.742 119.950 -0.058 0.000 2.788 43 F HA 0.220 4.741 4.527 -0.011 0.000 0.300 43 F C 1.695 177.470 175.800 -0.042 0.000 1.229 43 F CA 0.541 58.519 58.000 -0.037 0.000 1.446 43 F CB -0.301 38.694 39.000 -0.009 0.000 1.118 43 F HN 0.645 nan 8.300 nan 0.000 0.579 44 K N -1.246 119.101 120.400 -0.089 0.000 2.141 44 K HA -0.002 4.311 4.320 -0.012 0.000 0.202 44 K C 1.485 178.126 176.600 0.069 0.000 1.045 44 K CA 1.008 57.287 56.287 -0.012 0.000 0.971 44 K CB -0.391 32.167 32.500 0.097 0.000 0.795 44 K HN 0.435 nan 8.250 nan 0.000 0.459 45 H N 0.963 120.028 119.070 -0.009 0.000 2.561 45 H HA -0.053 4.496 4.556 -0.012 0.000 0.278 45 H C 1.949 177.356 175.328 0.130 0.000 1.014 45 H CA -0.055 56.024 56.048 0.052 0.000 1.211 45 H CB -0.099 29.734 29.762 0.117 0.000 1.365 45 H HN 0.082 nan 8.280 nan 0.000 0.594 46 I N 1.924 122.532 120.570 0.063 0.000 2.253 46 I HA -0.403 3.759 4.170 -0.012 0.000 0.234 46 I C 2.263 178.577 176.117 0.329 0.000 0.978 46 I CA 1.660 62.941 61.300 -0.031 0.000 1.271 46 I CB -0.614 36.870 38.000 -0.860 0.000 0.978 46 I HN 0.370 nan 8.210 nan 0.000 0.394 47 I N 0.171 120.787 120.570 0.076 0.000 2.597 47 I HA -0.330 3.832 4.170 -0.012 0.000 0.262 47 I C 2.184 178.446 176.117 0.242 0.000 1.194 47 I CA 1.845 63.221 61.300 0.126 0.000 1.437 47 I CB -0.349 37.643 38.000 -0.013 0.000 1.096 47 I HN 0.615 nan 8.210 nan 0.000 0.451 48 S N -0.475 115.339 115.700 0.191 0.000 2.607 48 S HA 0.014 4.476 4.470 -0.012 0.000 0.224 48 S C 1.080 175.576 174.600 -0.173 0.000 0.969 48 S CA 0.210 58.383 58.200 -0.045 0.000 0.927 48 S CB -0.618 62.446 63.200 -0.226 0.000 0.772 48 S HN 0.551 nan 8.310 nan 0.000 0.533 49 F N 0.094 120.121 119.950 0.129 0.000 2.682 49 F HA 0.509 5.028 4.527 -0.012 0.000 0.308 49 F C -0.181 175.482 175.800 -0.227 0.000 1.093 49 F CA -1.081 56.882 58.000 -0.062 0.000 1.244 49 F CB 0.316 39.217 39.000 -0.166 0.000 1.052 49 F HN 0.102 nan 8.300 nan 0.000 0.573 50 F N 0.978 121.012 119.950 0.139 0.000 2.436 50 F HA 0.365 4.886 4.527 -0.011 0.000 0.340 50 F C 0.404 176.224 175.800 0.034 0.000 1.113 50 F CA -1.280 56.767 58.000 0.078 0.000 1.022 50 F CB 0.474 39.514 39.000 0.067 0.000 1.128 50 F HN -0.147 nan 8.300 nan 0.000 0.466 51 N N 0.928 119.711 118.700 0.137 0.000 2.476 51 N HA 0.316 5.048 4.740 -0.012 0.000 0.287 51 N C -0.518 175.048 175.510 0.093 0.000 1.262 51 N CA -1.004 52.094 53.050 0.080 0.000 0.980 51 N CB 0.612 39.118 38.487 0.031 0.000 1.163 51 N HN 0.437 nan 8.380 nan 0.000 0.592 52 E N -0.394 119.839 120.200 0.055 0.000 2.376 52 E HA 0.260 4.603 4.350 -0.012 0.000 0.254 52 E C 0.722 177.349 176.600 0.046 0.000 1.213 52 E CA 0.194 56.623 56.400 0.047 0.000 0.945 52 E CB 0.053 29.770 29.700 0.028 0.000 1.057 52 E HN 0.777 nan 8.360 nan 0.000 0.479 53 G N 0.824 109.646 108.800 0.037 0.000 2.212 53 G HA2 -0.250 3.702 3.960 -0.012 0.000 0.267 53 G HA3 -0.250 3.702 3.960 -0.012 0.000 0.267 53 G C -0.355 174.571 174.900 0.042 0.000 1.002 53 G CA 0.623 45.742 45.100 0.032 0.000 0.729 53 G HN 0.357 nan 8.290 nan 0.000 0.517 54 D N -0.943 119.497 120.400 0.067 0.000 2.217 54 D HA 0.643 5.276 4.640 -0.012 0.000 0.248 54 D C -0.073 176.271 176.300 0.073 0.000 1.008 54 D CA -0.241 53.816 54.000 0.094 0.000 0.914 54 D CB 1.766 42.675 40.800 0.182 0.000 1.182 54 D HN 0.161 nan 8.370 nan 0.000 0.451 55 C N 1.991 121.322 119.300 0.052 0.000 2.563 55 C HA 0.618 5.071 4.460 -0.012 0.000 0.314 55 C C -1.017 173.958 174.990 -0.024 0.000 1.199 55 C CA -0.591 58.417 59.018 -0.017 0.000 1.564 55 C CB 0.325 28.028 27.740 -0.062 0.000 2.173 55 C HN 0.469 nan 8.230 nan 0.000 0.485 56 L N 5.364 126.518 121.223 -0.115 0.000 2.333 56 L HA 0.579 4.911 4.340 -0.012 0.000 0.280 56 L C -0.595 176.094 176.870 -0.302 0.000 1.004 56 L CA -0.564 54.176 54.840 -0.168 0.000 0.820 56 L CB 1.845 43.760 42.059 -0.239 0.000 1.247 56 L HN 0.422 nan 8.230 nan 0.000 0.416 57 V N 4.722 124.475 119.914 -0.268 0.000 2.370 57 V HA 0.322 4.435 4.120 -0.012 0.000 0.279 57 V C -0.123 175.773 176.094 -0.330 0.000 1.029 57 V CA -0.551 61.558 62.300 -0.318 0.000 0.870 57 V CB 1.682 33.356 31.823 -0.249 0.000 0.984 57 V HN 0.391 nan 8.190 nan 0.000 0.451 58 L N 3.978 124.946 121.223 -0.425 0.000 2.296 58 L HA 0.410 4.743 4.340 -0.012 0.000 0.286 58 L C 1.113 177.954 176.870 -0.048 0.000 1.023 58 L CA 0.224 54.892 54.840 -0.286 0.000 0.812 58 L CB 1.010 42.854 42.059 -0.360 0.000 1.223 58 L HN 0.669 nan 8.230 nan 0.000 0.421 59 N N 2.422 121.095 118.700 -0.046 0.000 2.601 59 N HA -0.123 4.609 4.740 -0.012 0.000 0.201 59 N C 0.249 175.779 175.510 0.034 0.000 1.355 59 N CA -0.248 52.796 53.050 -0.009 0.000 0.880 59 N CB -0.149 38.317 38.487 -0.035 0.000 1.071 59 N HN 0.720 nan 8.380 nan 0.000 0.454 60 N N 0.623 119.404 118.700 0.136 0.000 1.960 60 N HA -0.172 4.561 4.740 -0.012 0.000 0.299 60 N C -0.727 174.771 175.510 -0.019 0.000 1.267 60 N CA 0.891 53.987 53.050 0.078 0.000 0.802 60 N CB 0.493 39.017 38.487 0.061 0.000 1.031 60 N HN 0.141 nan 8.380 nan 0.000 0.490 61 T N 0.907 115.432 114.554 -0.049 0.000 2.924 61 T HA 0.608 4.950 4.350 -0.012 0.000 0.291 61 T C -0.374 174.287 174.700 -0.065 0.000 1.045 61 T CA -1.104 60.940 62.100 -0.093 0.000 1.015 61 T CB 1.674 70.496 68.868 -0.076 0.000 1.103 61 T HN 0.686 nan 8.240 nan 0.000 0.496 62 R N 1.327 121.795 120.500 -0.053 0.000 2.508 62 R HA 0.393 4.725 4.340 -0.012 0.000 0.283 62 R C 0.698 177.067 176.300 0.115 0.000 1.120 62 R CA -0.582 55.535 56.100 0.029 0.000 0.958 62 R CB 1.982 32.308 30.300 0.043 0.000 1.215 62 R HN 0.722 nan 8.270 nan 0.000 0.427 63 V N 3.145 123.109 119.914 0.084 0.000 3.504 63 V HA -0.072 4.041 4.120 -0.012 0.000 0.273 63 V C 1.506 177.653 176.094 0.087 0.000 1.228 63 V CA 1.105 63.463 62.300 0.095 0.000 1.189 63 V CB -0.704 31.155 31.823 0.060 0.000 0.881 63 V HN 0.765 nan 8.190 nan 0.000 0.529 64 L N 1.296 122.586 121.223 0.112 0.000 2.351 64 L HA 0.057 4.390 4.340 -0.012 0.000 0.220 64 L C -0.849 176.020 176.870 -0.002 0.000 1.127 64 L CA 1.145 56.031 54.840 0.076 0.000 0.786 64 L CB -1.021 41.104 42.059 0.111 0.000 0.914 64 L HN 0.445 nan 8.230 nan 0.000 0.443 65 P HA 0.054 nan 4.420 nan 0.000 0.263 65 P C -0.502 176.709 177.300 -0.148 0.000 1.276 65 P CA 0.225 63.183 63.100 -0.237 0.000 0.986 65 P CB 0.134 31.599 31.700 -0.393 0.000 1.105 66 A N 5.408 128.155 122.820 -0.122 0.000 2.371 66 A HA 0.467 4.780 4.320 -0.012 0.000 0.257 66 A C 0.687 178.172 177.584 -0.166 0.000 1.089 66 A CA -0.493 51.476 52.037 -0.112 0.000 0.794 66 A CB 0.357 19.287 19.000 -0.117 0.000 1.029 66 A HN 0.663 nan 8.150 nan 0.000 0.488 67 R N 1.716 122.136 120.500 -0.133 0.000 2.628 67 R HA 0.708 5.041 4.340 -0.012 0.000 0.288 67 R C -1.947 174.250 176.300 -0.171 0.000 0.980 67 R CA -0.699 55.289 56.100 -0.186 0.000 0.891 67 R CB 1.070 31.251 30.300 -0.198 0.000 1.188 67 R HN 0.509 nan 8.270 nan 0.000 0.450 68 L N 3.327 124.422 121.223 -0.214 0.000 2.317 68 L HA 0.485 4.818 4.340 -0.012 0.000 0.281 68 L C -0.942 175.936 176.870 0.014 0.000 1.024 68 L CA -0.872 53.911 54.840 -0.095 0.000 0.810 68 L CB 1.327 43.179 42.059 -0.346 0.000 1.240 68 L HN 0.609 nan 8.230 nan 0.000 0.427 69 F N 1.836 121.928 119.950 0.236 0.000 2.293 69 F HA 0.494 5.013 4.527 -0.013 0.000 0.370 69 F C 0.850 176.768 175.800 0.196 0.000 1.090 69 F CA -0.368 57.742 58.000 0.183 0.000 1.133 69 F CB 1.289 40.337 39.000 0.080 0.000 1.360 69 F HN 0.429 nan 8.300 nan 0.000 0.489 70 G N 0.682 109.579 108.800 0.162 0.000 2.938 70 G HA2 0.609 4.562 3.960 -0.012 0.000 0.258 70 G HA3 0.609 4.562 3.960 -0.012 0.000 0.258 70 G C -1.010 173.742 174.900 -0.247 0.000 1.356 70 G CA -0.685 44.164 45.100 -0.418 0.000 1.052 70 G HN 0.411 nan 8.290 nan 0.000 0.550 71 T N -1.444 112.917 114.554 -0.321 0.000 2.952 71 T HA 0.472 4.814 4.350 -0.012 0.000 0.305 71 T C -0.659 173.951 174.700 -0.150 0.000 1.064 71 T CA -0.730 61.266 62.100 -0.173 0.000 1.008 71 T CB 1.768 70.593 68.868 -0.072 0.000 1.078 71 T HN 0.519 nan 8.240 nan 0.000 0.459 72 K N 3.783 124.124 120.400 -0.098 0.000 2.361 72 K HA 0.097 4.410 4.320 -0.012 0.000 0.283 72 K C 1.184 177.770 176.600 -0.023 0.000 1.078 72 K CA 0.402 56.653 56.287 -0.061 0.000 1.041 72 K CB 0.033 32.510 32.500 -0.039 0.000 0.932 72 K HN 0.873 nan 8.250 nan 0.000 0.462 73 E N 3.541 123.724 120.200 -0.029 0.000 1.986 73 E HA -0.339 4.004 4.350 -0.012 0.000 0.229 73 E C 0.501 177.112 176.600 0.017 0.000 0.997 73 E CA 2.498 58.897 56.400 -0.002 0.000 0.894 73 E CB -0.093 29.607 29.700 -0.001 0.000 0.813 73 E HN 0.805 nan 8.360 nan 0.000 0.549 74 D N 0.228 120.635 120.400 0.011 0.000 2.380 74 D HA -0.217 4.416 4.640 -0.012 0.000 0.198 74 D C 1.380 177.692 176.300 0.020 0.000 1.027 74 D CA 2.224 56.232 54.000 0.014 0.000 0.880 74 D CB -1.181 39.625 40.800 0.009 0.000 1.064 74 D HN 0.515 nan 8.370 nan 0.000 0.465 75 T N -1.803 112.761 114.554 0.017 0.000 2.732 75 T HA 0.244 4.586 4.350 -0.012 0.000 0.365 75 T C 1.639 176.364 174.700 0.043 0.000 1.077 75 T CA 0.105 62.217 62.100 0.021 0.000 1.044 75 T CB 0.068 68.942 68.868 0.008 0.000 1.220 75 T HN 0.143 nan 8.240 nan 0.000 0.517 76 G N 0.815 109.642 108.800 0.044 0.000 2.877 76 G HA2 0.330 4.283 3.960 -0.012 0.000 0.211 76 G HA3 0.330 4.283 3.960 -0.012 0.000 0.211 76 G C 0.497 175.445 174.900 0.080 0.000 1.367 76 G CA 1.578 46.727 45.100 0.082 0.000 0.807 76 G HN 1.705 nan 8.290 nan 0.000 0.666 77 A N -2.819 119.979 122.820 -0.036 0.000 2.429 77 A HA 0.588 4.900 4.320 -0.012 0.000 0.295 77 A C -0.506 176.986 177.584 -0.154 0.000 1.032 77 A CA 0.710 52.673 52.037 -0.122 0.000 0.572 77 A CB -0.220 18.578 19.000 -0.337 0.000 1.487 77 A HN 1.629 nan 8.150 nan 0.000 0.632 78 K N -1.569 118.721 120.400 -0.183 0.000 5.381 78 K HA 0.092 4.405 4.320 -0.012 0.000 0.853 78 K C -1.729 174.826 176.600 -0.075 0.000 1.661 78 K CA 0.999 57.211 56.287 -0.125 0.000 1.556 78 K CB -1.745 30.683 32.500 -0.121 0.000 2.466 78 K HN 1.900 nan 8.250 nan 0.000 0.269 79 V N 3.783 123.662 119.914 -0.058 0.000 2.733 79 V HA 0.500 4.613 4.120 -0.012 0.000 0.306 79 V C -0.334 175.749 176.094 -0.018 0.000 1.084 79 V CA -0.550 61.726 62.300 -0.041 0.000 0.905 79 V CB 1.868 33.664 31.823 -0.044 0.000 1.010 79 V HN 0.617 nan 8.190 nan 0.000 0.424 80 E N 4.349 124.518 120.200 -0.051 0.000 2.171 80 E HA 0.699 5.041 4.350 -0.012 0.000 0.271 80 E C -1.662 174.960 176.600 0.037 0.000 0.916 80 E CA -0.588 55.720 56.400 -0.152 0.000 0.774 80 E CB 1.582 31.102 29.700 -0.299 0.000 1.128 80 E HN 0.623 nan 8.360 nan 0.000 0.403 81 L N 4.518 125.750 121.223 0.014 0.000 2.346 81 L HA 0.468 4.800 4.340 -0.012 0.000 0.274 81 L C -0.913 175.894 176.870 -0.106 0.000 1.007 81 L CA -1.239 53.624 54.840 0.039 0.000 0.818 81 L CB 1.529 43.637 42.059 0.081 0.000 1.284 81 L HN 0.510 nan 8.230 nan 0.000 0.424 82 L N 3.699 124.799 121.223 -0.205 0.000 2.298 82 L HA 0.406 4.739 4.340 -0.012 0.000 0.284 82 L C -0.655 176.041 176.870 -0.291 0.000 1.013 82 L CA -0.406 54.203 54.840 -0.384 0.000 0.824 82 L CB 1.387 42.969 42.059 -0.795 0.000 1.221 82 L HN 0.333 nan 8.230 nan 0.000 0.418 83 L N 6.278 127.360 121.223 -0.236 0.000 2.407 83 L HA 0.197 4.530 4.340 -0.012 0.000 0.282 83 L C 0.956 177.822 176.870 -0.007 0.000 1.110 83 L CA 0.764 55.531 54.840 -0.122 0.000 0.863 83 L CB 0.397 42.284 42.059 -0.287 0.000 1.207 83 L HN 0.677 nan 8.230 nan 0.000 0.454 84 L N 2.071 123.318 121.223 0.040 0.000 2.062 84 L HA 0.150 4.482 4.340 -0.012 0.000 0.202 84 L C 0.869 177.838 176.870 0.164 0.000 1.079 84 L CA 0.639 55.481 54.840 0.002 0.000 0.755 84 L CB -0.016 41.991 42.059 -0.088 0.000 0.913 84 L HN 0.512 nan 8.230 nan 0.000 0.445 85 K N -0.013 120.516 120.400 0.215 0.000 2.550 85 K HA 0.176 4.489 4.320 -0.012 0.000 0.252 85 K C -1.233 175.213 176.600 -0.256 0.000 0.943 85 K CA -0.523 55.781 56.287 0.027 0.000 0.806 85 K CB 1.797 34.296 32.500 -0.001 0.000 1.289 85 K HN -0.091 nan 8.250 nan 0.000 0.435 86 Q N 3.794 123.026 119.800 -0.948 0.000 2.296 86 Q HA 0.079 4.412 4.340 -0.012 0.000 0.262 86 Q C -0.507 175.078 176.000 -0.691 0.000 0.981 86 Q CA 0.256 55.112 55.803 -1.579 0.000 0.905 86 Q CB 0.892 28.404 28.738 -2.044 0.000 1.186 86 Q HN 0.653 nan 8.270 nan 0.000 0.399 87 E N 1.790 121.692 120.200 -0.496 0.000 3.310 87 E HA 0.146 4.489 4.350 -0.012 0.000 0.423 87 E C -0.227 176.238 176.600 -0.226 0.000 0.353 87 E CA -0.123 56.123 56.400 -0.257 0.000 2.521 87 E CB -0.094 29.518 29.700 -0.146 0.000 2.229 87 E HN 0.733 nan 8.360 nan 0.000 0.443 88 T N -0.423 114.047 114.554 -0.139 0.000 2.814 88 T HA 0.393 4.736 4.350 -0.012 0.000 0.297 88 T C 1.025 175.674 174.700 -0.084 0.000 0.956 88 T CA -0.254 61.789 62.100 -0.095 0.000 1.123 88 T CB 0.836 69.671 68.868 -0.055 0.000 0.902 88 T HN 0.710 nan 8.240 nan 0.000 0.528 89 G N 3.785 112.545 108.800 -0.067 0.000 3.024 89 G HA2 -0.334 3.618 3.960 -0.012 0.000 0.339 89 G HA3 -0.334 3.618 3.960 -0.012 0.000 0.339 89 G C 0.409 175.297 174.900 -0.019 0.000 1.200 89 G CA 0.589 45.675 45.100 -0.024 0.000 0.968 89 G HN 0.752 nan 8.290 nan 0.000 0.593 90 D N 1.649 122.075 120.400 0.044 0.000 2.501 90 D HA 0.241 4.873 4.640 -0.012 0.000 0.224 90 D C 0.659 177.080 176.300 0.201 0.000 1.202 90 D CA 0.125 54.215 54.000 0.151 0.000 0.829 90 D CB 0.485 41.436 40.800 0.252 0.000 1.023 90 D HN 0.360 nan 8.370 nan 0.000 0.499 91 K N 0.206 120.651 120.400 0.074 0.000 2.130 91 K HA 0.424 4.737 4.320 -0.012 0.000 0.268 91 K C -0.852 175.801 176.600 0.088 0.000 0.983 91 K CA -0.459 55.871 56.287 0.071 0.000 0.893 91 K CB 1.636 34.131 32.500 -0.007 0.000 1.066 91 K HN -0.157 nan 8.250 nan 0.000 0.450 92 W N 0.775 122.007 121.300 -0.114 0.000 3.127 92 W HA 0.234 4.886 4.660 -0.013 0.000 0.330 92 W C -0.379 176.112 176.519 -0.046 0.000 1.187 92 W CA -0.576 56.736 57.345 -0.056 0.000 1.198 92 W CB 1.178 30.641 29.460 0.004 0.000 1.408 92 W HN 0.450 nan 8.180 nan 0.000 0.529 93 E N 1.438 121.788 120.200 0.249 0.000 2.289 93 E HA 0.486 4.829 4.350 -0.012 0.000 0.278 93 E C -0.673 176.024 176.600 0.162 0.000 1.032 93 E CA 0.570 57.072 56.400 0.172 0.000 0.854 93 E CB 0.991 30.780 29.700 0.148 0.000 1.046 93 E HN 0.344 nan 8.360 nan 0.000 0.409 94 T N 3.598 118.209 114.554 0.096 0.000 2.894 94 T HA 0.428 4.771 4.350 -0.012 0.000 0.309 94 T C -0.931 173.739 174.700 -0.051 0.000 1.208 94 T CA -0.649 61.450 62.100 -0.001 0.000 1.016 94 T CB 0.845 69.725 68.868 0.021 0.000 1.192 94 T HN 0.328 nan 8.240 nan 0.000 0.491 95 L N 1.702 122.822 121.223 -0.172 0.000 2.346 95 L HA 0.878 5.211 4.340 -0.012 0.000 0.274 95 L C -0.266 176.670 176.870 0.110 0.000 1.007 95 L CA -1.107 53.663 54.840 -0.116 0.000 0.818 95 L CB 1.731 43.509 42.059 -0.468 0.000 1.284 95 L HN 0.749 nan 8.230 nan 0.000 0.424 96 A N 2.866 125.865 122.820 0.300 0.000 2.356 96 A HA 0.619 4.932 4.320 -0.012 0.000 0.310 96 A C -0.626 177.072 177.584 0.190 0.000 1.075 96 A CA -0.765 51.436 52.037 0.273 0.000 0.746 96 A CB 1.581 20.660 19.000 0.130 0.000 1.221 96 A HN 0.541 nan 8.150 nan 0.000 0.443 97 K N 1.239 121.620 120.400 -0.032 0.000 2.187 97 K HA 0.291 4.604 4.320 -0.012 0.000 0.247 97 K C -2.043 174.468 176.600 -0.148 0.000 1.019 97 K CA -1.246 54.831 56.287 -0.349 0.000 0.893 97 K CB -0.072 32.174 32.500 -0.422 0.000 1.025 97 K HN 0.393 nan 8.250 nan 0.000 0.500 98 P HA -0.259 nan 4.420 nan 0.000 0.014 98 P C 0.005 177.280 177.300 -0.043 0.000 0.577 98 P CA 1.276 64.325 63.100 -0.085 0.000 1.035 98 P CB -1.014 30.640 31.700 -0.078 0.000 1.908 99 A N 0.067 122.872 122.820 -0.026 0.000 1.915 99 A HA -0.331 3.981 4.320 -0.012 0.000 0.220 99 A C 2.251 179.844 177.584 0.016 0.000 1.198 99 A CA 2.457 54.508 52.037 0.022 0.000 0.647 99 A CB -0.800 18.231 19.000 0.052 0.000 0.825 99 A HN 0.415 nan 8.150 nan 0.000 0.456 100 K N -0.436 119.965 120.400 0.001 0.000 2.089 100 K HA -0.249 4.064 4.320 -0.012 0.000 0.210 100 K C 2.192 178.792 176.600 -0.000 0.000 1.048 100 K CA 1.908 58.195 56.287 0.001 0.000 0.926 100 K CB -0.215 32.279 32.500 -0.009 0.000 0.714 100 K HN 0.536 nan 8.250 nan 0.000 0.448 101 R N 0.072 120.568 120.500 -0.008 0.000 2.120 101 R HA -0.048 4.285 4.340 -0.012 0.000 0.234 101 R C 0.303 176.603 176.300 -0.001 0.000 1.123 101 R CA 0.895 56.989 56.100 -0.009 0.000 0.975 101 R CB -0.065 30.222 30.300 -0.021 0.000 0.866 101 R HN 0.018 nan 8.270 nan 0.000 0.446 102 V N 2.266 122.185 119.914 0.009 0.000 2.385 102 V HA 0.171 4.284 4.120 -0.012 0.000 0.269 102 V C 0.116 176.222 176.094 0.020 0.000 1.043 102 V CA -0.027 62.283 62.300 0.017 0.000 0.906 102 V CB 1.061 32.902 31.823 0.030 0.000 0.995 102 V HN 0.211 nan 8.190 nan 0.000 0.467 103 K N 2.493 122.902 120.400 0.015 0.000 2.054 103 K HA 0.557 4.869 4.320 -0.012 0.000 0.248 103 K C 0.583 177.191 176.600 0.013 0.000 1.019 103 K CA -1.166 55.130 56.287 0.015 0.000 0.855 103 K CB 1.220 33.727 32.500 0.011 0.000 1.473 103 K HN 0.309 nan 8.250 nan 0.000 0.483 104 K N 0.184 120.591 120.400 0.012 0.000 2.476 104 K HA -0.300 4.012 4.320 -0.012 0.000 0.202 104 K C 1.057 177.662 176.600 0.008 0.000 0.677 104 K CA 2.113 58.406 56.287 0.009 0.000 0.906 104 K CB -0.915 31.590 32.500 0.008 0.000 0.389 104 K HN 0.803 nan 8.250 nan 0.000 0.993 105 G N 0.705 109.510 108.800 0.008 0.000 4.716 105 G HA2 0.230 4.183 3.960 -0.012 0.000 0.282 105 G HA3 0.230 4.183 3.960 -0.012 0.000 0.282 105 G C -0.569 174.337 174.900 0.010 0.000 1.173 105 G CA -0.388 44.716 45.100 0.008 0.000 0.913 105 G HN 0.229 nan 8.290 nan 0.000 0.566 106 T N 0.656 115.216 114.554 0.010 0.000 2.856 106 T HA 0.264 4.607 4.350 -0.012 0.000 0.329 106 T C 0.294 175.003 174.700 0.014 0.000 1.094 106 T CA 0.439 62.545 62.100 0.010 0.000 1.112 106 T CB 1.778 70.650 68.868 0.007 0.000 1.009 106 T HN 0.019 nan 8.240 nan 0.000 0.550 107 V N 2.485 122.407 119.914 0.013 0.000 2.604 107 V HA 0.545 4.658 4.120 -0.012 0.000 0.305 107 V C -0.201 175.891 176.094 -0.003 0.000 1.043 107 V CA -0.724 61.589 62.300 0.022 0.000 0.888 107 V CB 2.014 33.854 31.823 0.029 0.000 0.995 107 V HN 0.658 nan 8.190 nan 0.000 0.429 108 V N 3.081 122.992 119.914 -0.004 0.000 2.604 108 V HA 0.581 4.694 4.120 -0.012 0.000 0.305 108 V C 0.069 176.013 176.094 -0.249 0.000 1.043 108 V CA -0.328 61.882 62.300 -0.150 0.000 0.888 108 V CB 2.521 34.239 31.823 -0.175 0.000 0.995 108 V HN 0.973 nan 8.190 nan 0.000 0.429 109 T N 4.539 118.865 114.554 -0.381 0.000 2.895 109 T HA 0.727 5.070 4.350 -0.012 0.000 0.283 109 T C -0.919 173.410 174.700 -0.618 0.000 1.014 109 T CA -0.137 61.794 62.100 -0.282 0.000 1.037 109 T CB 0.987 69.806 68.868 -0.082 0.000 1.006 109 T HN 0.303 nan 8.240 nan 0.000 0.468 110 F N 1.097 121.091 119.950 0.073 0.000 2.493 110 F HA 0.590 5.110 4.527 -0.012 0.000 0.329 110 F C 1.198 177.021 175.800 0.038 0.000 1.126 110 F CA -0.290 57.742 58.000 0.052 0.000 0.937 110 F CB 1.418 40.428 39.000 0.016 0.000 1.146 110 F HN 0.917 nan 8.300 nan 0.000 0.442 111 G N 2.864 111.766 108.800 0.169 0.000 2.611 111 G HA2 -0.390 3.562 3.960 -0.012 0.000 0.301 111 G HA3 -0.390 3.562 3.960 -0.012 0.000 0.301 111 G C 0.700 175.646 174.900 0.077 0.000 1.233 111 G CA 0.601 45.766 45.100 0.109 0.000 0.993 111 G HN 0.836 nan 8.290 nan 0.000 0.553 112 D N 1.697 122.133 120.400 0.060 0.000 2.352 112 D HA 0.345 4.978 4.640 -0.012 0.000 0.232 112 D C 1.739 178.070 176.300 0.051 0.000 1.055 112 D CA 1.452 55.478 54.000 0.043 0.000 0.891 112 D CB -0.332 40.486 40.800 0.031 0.000 0.897 112 D HN 2.192 nan 8.370 nan 0.000 0.529 113 G N 1.061 109.906 108.800 0.076 0.000 2.259 113 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.217 113 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.217 113 G C 0.356 175.323 174.900 0.111 0.000 1.001 113 G CA -0.123 45.028 45.100 0.086 0.000 0.627 113 G HN 0.671 nan 8.290 nan 0.000 0.501 114 R N 0.346 120.903 120.500 0.094 0.000 2.502 114 R HA 0.504 4.837 4.340 -0.012 0.000 0.292 114 R C 0.465 176.845 176.300 0.133 0.000 0.998 114 R CA 0.157 56.316 56.100 0.099 0.000 1.056 114 R CB 0.612 30.945 30.300 0.055 0.000 0.939 114 R HN 1.524 nan 8.270 nan 0.000 0.411 115 L N 0.980 122.321 121.223 0.196 0.000 2.768 115 L HA -0.213 4.120 4.340 -0.012 0.000 0.566 115 L C -1.401 175.701 176.870 0.386 0.000 1.001 115 L CA 1.179 56.167 54.840 0.247 0.000 1.287 115 L CB -0.167 41.894 42.059 0.003 0.000 1.674 115 L HN 1.038 nan 8.230 nan 0.000 0.827 116 K N 3.413 124.075 120.400 0.437 0.000 2.197 116 K HA 1.047 5.359 4.320 -0.012 0.000 0.247 116 K C -0.851 176.073 176.600 0.540 0.000 1.077 116 K CA -0.784 55.782 56.287 0.464 0.000 0.882 116 K CB 2.087 34.735 32.500 0.247 0.000 1.396 116 K HN 0.921 nan 8.250 nan 0.000 0.482 117 A N 0.756 123.811 122.820 0.392 0.000 2.565 117 A HA 0.534 4.846 4.320 -0.012 0.000 0.298 117 A C -1.666 175.968 177.584 0.083 0.000 1.062 117 A CA -0.725 51.434 52.037 0.203 0.000 0.723 117 A CB 0.478 19.536 19.000 0.097 0.000 1.282 117 A HN 0.472 nan 8.150 nan 0.000 0.400 118 I N 0.540 121.113 120.570 0.006 0.000 2.525 118 I HA 0.533 4.696 4.170 -0.012 0.000 0.301 118 I C 0.520 176.618 176.117 -0.030 0.000 0.992 118 I CA -0.704 60.598 61.300 0.003 0.000 1.162 118 I CB 1.611 39.618 38.000 0.012 0.000 1.332 118 I HN 0.641 nan 8.210 nan 0.000 0.458 119 C N 4.558 123.851 119.300 -0.010 0.000 2.345 119 C HA 0.267 4.720 4.460 -0.012 0.000 0.349 119 C C 1.844 176.829 174.990 -0.007 0.000 1.130 119 C CA 0.124 59.136 59.018 -0.011 0.000 1.574 119 C CB -1.716 26.028 27.740 0.007 0.000 2.108 119 C HN 0.999 nan 8.230 nan 0.000 0.516 120 T N 0.912 115.457 114.554 -0.015 0.000 3.160 120 T HA 0.107 4.450 4.350 -0.012 0.000 0.257 120 T C 0.244 174.943 174.700 -0.002 0.000 1.147 120 T CA 0.783 62.879 62.100 -0.008 0.000 1.064 120 T CB -0.292 68.569 68.868 -0.011 0.000 0.949 120 T HN 0.966 nan 8.240 nan 0.000 0.526 121 E N -0.404 119.798 120.200 0.003 0.000 2.565 121 E HA 0.114 4.457 4.350 -0.012 0.000 0.289 121 E C -2.041 174.568 176.600 0.016 0.000 1.182 121 E CA -0.591 55.814 56.400 0.007 0.000 0.932 121 E CB 0.377 30.078 29.700 0.002 0.000 1.145 121 E HN 0.149 nan 8.360 nan 0.000 0.440 122 E N 2.036 122.248 120.200 0.019 0.000 2.343 122 E HA 0.472 4.815 4.350 -0.012 0.000 0.269 122 E C -0.620 175.993 176.600 0.020 0.000 1.047 122 E CA -0.139 56.281 56.400 0.033 0.000 0.874 122 E CB 0.998 30.718 29.700 0.034 0.000 1.033 122 E HN 0.327 nan 8.360 nan 0.000 0.409 123 L N 2.619 123.863 121.223 0.034 0.000 2.334 123 L HA 0.257 4.590 4.340 -0.012 0.000 0.273 123 L C 0.926 177.778 176.870 -0.029 0.000 1.013 123 L CA -0.791 54.020 54.840 -0.048 0.000 0.816 123 L CB 1.589 43.567 42.059 -0.134 0.000 1.278 123 L HN 0.510 nan 8.230 nan 0.000 0.431 124 E N 0.153 120.294 120.200 -0.099 0.000 2.070 124 E HA -0.268 4.074 4.350 -0.012 0.000 0.197 124 E C 1.356 178.033 176.600 0.128 0.000 1.004 124 E CA 1.896 58.292 56.400 -0.006 0.000 0.805 124 E CB -0.534 29.150 29.700 -0.027 0.000 0.744 124 E HN 0.724 nan 8.360 nan 0.000 0.451 125 H N -1.204 117.980 119.070 0.191 0.000 2.556 125 H HA 0.391 4.940 4.556 -0.012 0.000 0.273 125 H C 1.297 176.903 175.328 0.463 0.000 1.030 125 H CA 0.130 56.388 56.048 0.350 0.000 1.156 125 H CB -0.512 29.395 29.762 0.242 0.000 1.326 125 H HN 0.261 nan 8.280 nan 0.000 0.609 126 G N -1.074 108.033 108.800 0.511 0.000 2.176 126 G HA2 -0.261 3.691 3.960 -0.012 0.000 0.253 126 G HA3 -0.261 3.691 3.960 -0.012 0.000 0.253 126 G C 0.903 176.034 174.900 0.385 0.000 0.979 126 G CA 0.226 45.553 45.100 0.379 0.000 0.641 126 G HN 0.947 nan 8.290 nan 0.000 0.530 127 G N -0.674 108.483 108.800 0.596 0.000 2.468 127 G HA2 0.579 4.531 3.960 -0.012 0.000 0.264 127 G HA3 0.579 4.531 3.960 -0.012 0.000 0.264 127 G C 0.086 175.127 174.900 0.235 0.000 1.460 127 G CA 0.232 45.563 45.100 0.387 0.000 1.060 127 G HN 0.790 nan 8.290 nan 0.000 0.543 128 R N -1.478 119.126 120.500 0.173 0.000 2.560 128 R HA 0.284 4.617 4.340 -0.012 0.000 0.267 128 R C -0.910 175.431 176.300 0.070 0.000 1.150 128 R CA -0.607 55.552 56.100 0.098 0.000 0.997 128 R CB 1.504 31.851 30.300 0.077 0.000 1.250 128 R HN 0.502 nan 8.270 nan 0.000 0.433 129 K N 4.739 125.165 120.400 0.045 0.000 2.276 129 K HA 0.384 4.697 4.320 -0.012 0.000 0.283 129 K C -0.582 176.009 176.600 -0.015 0.000 1.044 129 K CA -0.142 56.163 56.287 0.029 0.000 0.944 129 K CB 0.642 33.152 32.500 0.017 0.000 1.012 129 K HN 0.407 nan 8.250 nan 0.000 0.472 130 M N 2.558 122.119 119.600 -0.065 0.000 2.644 130 M HA 0.333 4.806 4.480 -0.012 0.000 0.304 130 M C -0.924 175.211 176.300 -0.275 0.000 1.215 130 M CA -0.694 54.496 55.300 -0.184 0.000 0.871 130 M CB 1.857 34.280 32.600 -0.296 0.000 1.740 130 M HN 0.635 nan 8.290 nan 0.000 0.464 131 E N 1.161 121.186 120.200 -0.291 0.000 2.224 131 E HA 0.547 4.890 4.350 -0.012 0.000 0.265 131 E C -1.801 174.672 176.600 -0.213 0.000 0.878 131 E CA -0.327 55.945 56.400 -0.213 0.000 0.759 131 E CB 1.686 31.357 29.700 -0.048 0.000 1.164 131 E HN 0.463 nan 8.360 nan 0.000 0.414 132 F N 2.527 122.579 119.950 0.169 0.000 2.396 132 F HA 0.257 4.777 4.527 -0.012 0.000 0.343 132 F C 0.639 176.649 175.800 0.351 0.000 1.104 132 F CA -0.329 57.819 58.000 0.247 0.000 1.161 132 F CB 1.178 40.332 39.000 0.257 0.000 1.146 132 F HN 0.298 nan 8.300 nan 0.000 0.522 133 Q N 4.022 124.148 119.800 0.543 0.000 2.337 133 Q HA 0.612 4.945 4.340 -0.012 0.000 0.266 133 Q C -1.389 174.889 176.000 0.462 0.000 1.023 133 Q CA -0.913 55.097 55.803 0.344 0.000 0.829 133 Q CB 2.554 31.416 28.738 0.207 0.000 1.306 133 Q HN 0.704 nan 8.270 nan 0.000 0.449 134 Y N -1.906 118.488 120.300 0.157 0.000 2.891 134 Y HA 0.480 5.024 4.550 -0.011 0.000 0.361 134 Y C -2.035 173.923 175.900 0.097 0.000 1.255 134 Y CA -1.436 56.736 58.100 0.121 0.000 1.103 134 Y CB 0.913 39.448 38.460 0.125 0.000 1.454 134 Y HN 0.362 nan 8.280 nan 0.000 0.449 135 D N 0.044 120.541 120.400 0.161 0.000 2.433 135 D HA 0.617 5.250 4.640 -0.012 0.000 0.236 135 D C 0.448 176.878 176.300 0.216 0.000 1.026 135 D CA 0.886 54.925 54.000 0.067 0.000 0.884 135 D CB 1.663 42.496 40.800 0.056 0.000 1.384 135 D HN 1.228 nan 8.370 nan 0.000 0.477 136 G N 0.142 109.032 108.800 0.151 0.000 2.584 136 G HA2 -0.192 3.761 3.960 -0.012 0.000 0.229 136 G HA3 -0.192 3.761 3.960 -0.012 0.000 0.229 136 G C -0.776 174.303 174.900 0.299 0.000 1.320 136 G CA -0.668 44.539 45.100 0.179 0.000 0.891 136 G HN 0.437 nan 8.290 nan 0.000 0.573 137 I N 1.267 121.977 120.570 0.234 0.000 2.312 137 I HA 0.404 4.567 4.170 -0.012 0.000 0.291 137 I C 1.378 177.608 176.117 0.188 0.000 1.031 137 I CA -0.243 61.218 61.300 0.268 0.000 1.293 137 I CB 0.776 38.887 38.000 0.186 0.000 1.403 137 I HN 0.593 nan 8.210 nan 0.000 0.484 138 F N 6.394 126.362 119.950 0.030 0.000 2.024 138 F HA -0.372 4.147 4.527 -0.013 0.000 0.296 138 F C 1.923 177.475 175.800 -0.412 0.000 1.137 138 F CA 1.991 59.642 58.000 -0.581 0.000 1.200 138 F CB -0.445 38.191 39.000 -0.606 0.000 0.954 138 F HN 0.482 nan 8.300 nan 0.000 0.497 139 Y N 0.811 121.097 120.300 -0.023 0.000 2.348 139 Y HA -0.247 4.296 4.550 -0.012 0.000 0.285 139 Y C 2.407 178.183 175.900 -0.207 0.000 1.173 139 Y CA 1.877 59.907 58.100 -0.117 0.000 1.263 139 Y CB -0.699 37.807 38.460 0.076 0.000 0.974 139 Y HN 0.353 nan 8.280 nan 0.000 0.547 140 E N -0.801 119.365 120.200 -0.057 0.000 2.042 140 E HA -0.119 4.224 4.350 -0.012 0.000 0.189 140 E C 2.303 178.793 176.600 -0.182 0.000 0.974 140 E CA 1.193 57.553 56.400 -0.067 0.000 0.806 140 E CB -0.260 29.440 29.700 -0.000 0.000 0.769 140 E HN 0.210 nan 8.360 nan 0.000 0.451 141 V N 2.399 122.150 119.914 -0.273 0.000 2.278 141 V HA -0.321 3.792 4.120 -0.012 0.000 0.251 141 V C 2.454 178.302 176.094 -0.410 0.000 1.062 141 V CA 1.664 63.772 62.300 -0.321 0.000 1.038 141 V CB -0.749 30.819 31.823 -0.426 0.000 0.646 141 V HN 0.253 nan 8.190 nan 0.000 0.447 142 L N -0.371 120.464 121.223 -0.647 0.000 1.944 142 L HA -0.275 4.057 4.340 -0.012 0.000 0.218 142 L C 2.661 179.336 176.870 -0.324 0.000 1.075 142 L CA 2.257 56.740 54.840 -0.595 0.000 0.767 142 L CB -0.873 40.745 42.059 -0.735 0.000 0.890 142 L HN 0.328 nan 8.230 nan 0.000 0.434 143 E N -0.418 119.637 120.200 -0.240 0.000 2.197 143 E HA -0.324 4.019 4.350 -0.012 0.000 0.205 143 E C 2.230 178.762 176.600 -0.113 0.000 1.029 143 E CA 1.808 58.130 56.400 -0.130 0.000 0.828 143 E CB -0.185 29.469 29.700 -0.076 0.000 0.737 143 E HN 0.412 nan 8.360 nan 0.000 0.464 144 S N 0.457 116.079 115.700 -0.131 0.000 2.351 144 S HA -0.162 4.301 4.470 -0.012 0.000 0.220 144 S C 1.942 176.489 174.600 -0.088 0.000 1.035 144 S CA 1.185 59.328 58.200 -0.096 0.000 1.031 144 S CB -0.274 62.867 63.200 -0.099 0.000 0.928 144 S HN 0.249 nan 8.310 nan 0.000 0.433 145 L N 1.297 122.447 121.223 -0.122 0.000 2.261 145 L HA -0.012 4.321 4.340 -0.012 0.000 0.216 145 L C 2.743 179.570 176.870 -0.071 0.000 1.114 145 L CA 0.802 55.588 54.840 -0.090 0.000 0.777 145 L CB -1.065 40.915 42.059 -0.131 0.000 0.910 145 L HN 0.542 nan 8.230 nan 0.000 0.440 146 G N 0.153 108.899 108.800 -0.090 0.000 2.476 146 G HA2 -0.275 3.677 3.960 -0.012 0.000 0.218 146 G HA3 -0.275 3.677 3.960 -0.012 0.000 0.218 146 G C 1.280 176.157 174.900 -0.038 0.000 1.164 146 G CA 0.642 45.704 45.100 -0.063 0.000 0.768 146 G HN 0.353 nan 8.290 nan 0.000 0.560 147 E N -0.558 119.620 120.200 -0.037 0.000 2.445 147 E HA 0.290 4.633 4.350 -0.012 0.000 0.189 147 E C 0.692 177.280 176.600 -0.021 0.000 1.069 147 E CA -0.298 56.087 56.400 -0.025 0.000 0.871 147 E CB 0.241 29.927 29.700 -0.023 0.000 0.991 147 E HN 0.399 nan 8.360 nan 0.000 0.481 148 M N 2.355 121.943 119.600 -0.020 0.000 2.080 148 M HA 0.281 4.754 4.480 -0.012 0.000 0.350 148 M C -2.394 173.901 176.300 -0.008 0.000 1.173 148 M CA -2.319 52.974 55.300 -0.011 0.000 1.052 148 M CB 0.866 33.463 32.600 -0.005 0.000 1.577 148 M HN -0.174 nan 8.290 nan 0.000 0.455 149 P HA 0.060 nan 4.420 nan 0.000 0.270 149 P C -1.059 176.229 177.300 -0.020 0.000 1.223 149 P CA -0.128 62.958 63.100 -0.024 0.000 0.785 149 P CB 0.527 32.214 31.700 -0.022 0.000 0.923 150 L N 3.421 124.614 121.223 -0.050 0.000 2.410 150 L HA 0.182 4.515 4.340 -0.012 0.000 0.273 150 L C -1.486 175.375 176.870 -0.015 0.000 1.144 150 L CA -1.859 52.953 54.840 -0.047 0.000 0.863 150 L CB -0.178 41.796 42.059 -0.142 0.000 1.140 150 L HN 0.276 nan 8.230 nan 0.000 0.463 151 P HA 0.024 nan 4.420 nan 0.000 0.267 151 P C -2.087 175.249 177.300 0.059 0.000 1.200 151 P CA -1.164 61.969 63.100 0.056 0.000 0.772 151 P CB 0.163 31.927 31.700 0.106 0.000 0.855 152 P HA -0.281 nan 4.420 nan 0.000 0.215 152 P C 1.472 178.832 177.300 0.101 0.000 1.163 152 P CA 1.633 64.765 63.100 0.054 0.000 0.894 152 P CB -0.514 31.215 31.700 0.048 0.000 0.791 153 Y N 0.946 121.233 120.300 -0.021 0.000 2.100 153 Y HA -0.284 4.258 4.550 -0.012 0.000 0.267 153 Y C 2.370 178.260 175.900 -0.018 0.000 1.250 153 Y CA 1.521 59.610 58.100 -0.018 0.000 1.105 153 Y CB -1.427 37.023 38.460 -0.017 0.000 0.924 153 Y HN -0.110 nan 8.280 nan 0.000 0.508 154 I N -0.773 119.756 120.570 -0.068 0.000 2.364 154 I HA -0.198 3.965 4.170 -0.012 0.000 0.241 154 I C 2.476 178.534 176.117 -0.098 0.000 1.082 154 I CA 1.127 62.331 61.300 -0.160 0.000 1.401 154 I CB -0.588 37.360 38.000 -0.087 0.000 1.126 154 I HN 0.017 nan 8.210 nan 0.000 0.429 155 K N 1.325 121.682 120.400 -0.072 0.000 2.159 155 K HA -0.340 3.973 4.320 -0.012 0.000 0.217 155 K C 1.872 178.430 176.600 -0.069 0.000 1.048 155 K CA 2.583 58.820 56.287 -0.083 0.000 0.941 155 K CB -0.146 32.325 32.500 -0.047 0.000 0.738 155 K HN 0.393 nan 8.250 nan 0.000 0.469 156 E N -0.203 119.971 120.200 -0.043 0.000 2.051 156 E HA -0.250 4.092 4.350 -0.012 0.000 0.192 156 E C 2.067 178.640 176.600 -0.045 0.000 0.991 156 E CA 1.262 57.642 56.400 -0.033 0.000 0.799 156 E CB -0.147 29.546 29.700 -0.011 0.000 0.748 156 E HN 0.312 nan 8.360 nan 0.000 0.449 157 Q N 0.587 120.349 119.800 -0.063 0.000 2.515 157 Q HA -0.079 4.254 4.340 -0.012 0.000 0.215 157 Q C 0.652 176.623 176.000 -0.049 0.000 0.983 157 Q CA 0.906 56.670 55.803 -0.066 0.000 0.905 157 Q CB 0.101 28.778 28.738 -0.102 0.000 0.961 157 Q HN 0.208 nan 8.270 nan 0.000 0.503 158 L N -2.202 118.987 121.223 -0.056 0.000 2.760 158 L HA 0.370 4.703 4.340 -0.012 0.000 0.213 158 L C 0.319 177.163 176.870 -0.044 0.000 2.003 158 L CA 0.107 54.916 54.840 -0.051 0.000 2.737 158 L CB 0.409 42.406 42.059 -0.104 0.000 2.794 158 L HN 0.030 nan 8.230 nan 0.000 0.633 159 D N -2.860 117.508 120.400 -0.053 0.000 2.411 159 D HA 0.071 4.704 4.640 -0.012 0.000 0.374 159 D C -0.449 175.823 176.300 -0.046 0.000 1.187 159 D CA 0.083 54.061 54.000 -0.037 0.000 0.928 159 D CB 0.755 41.546 40.800 -0.015 0.000 1.402 159 D HN 0.328 nan 8.370 nan 0.000 0.478 160 D N -0.816 119.536 120.400 -0.081 0.000 3.124 160 D HA 0.445 5.078 4.640 -0.012 0.000 0.238 160 D C 0.139 176.364 176.300 -0.124 0.000 1.319 160 D CA -0.217 53.732 54.000 -0.086 0.000 1.057 160 D CB 0.661 41.419 40.800 -0.069 0.000 1.244 160 D HN -0.161 nan 8.370 nan 0.000 0.634 161 K N -0.123 120.194 120.400 -0.137 0.000 2.221 161 K HA 0.350 4.663 4.320 -0.012 0.000 0.294 161 K C -0.642 175.844 176.600 -0.191 0.000 0.960 161 K CA -0.489 55.714 56.287 -0.141 0.000 1.024 161 K CB -0.118 32.335 32.500 -0.079 0.000 3.406 161 K HN 0.536 nan 8.250 nan 0.000 1.152 176 A N -1.075 121.782 122.820 0.061 0.000 2.498 176 A HA 0.725 5.038 4.320 -0.012 0.000 0.305 176 A C -0.118 177.503 177.584 0.061 0.000 1.031 176 A CA 0.510 52.584 52.037 0.062 0.000 0.998 176 A CB -0.150 18.895 19.000 0.075 0.000 1.429 176 A HN 2.347 nan 8.150 nan 0.000 0.387 177 A N 4.903 127.752 122.820 0.049 0.000 2.544 177 A HA 0.423 4.736 4.320 -0.012 0.000 0.286 177 A C -1.101 176.514 177.584 0.051 0.000 1.274 177 A CA 0.397 52.458 52.037 0.039 0.000 0.943 177 A CB -0.968 18.049 19.000 0.028 0.000 1.032 177 A HN 0.588 nan 8.150 nan 0.000 0.560 178 P HA 0.027 nan 4.420 nan 0.000 0.211 178 P C 0.458 177.773 177.300 0.025 0.000 1.158 178 P CA 1.579 64.701 63.100 0.036 0.000 0.704 178 P CB -0.309 31.387 31.700 -0.007 0.000 0.618 179 T N -4.170 110.377 114.554 -0.012 0.000 0.557 179 T HA -0.173 4.170 4.350 -0.012 0.000 0.772 179 T C 0.681 175.367 174.700 -0.023 0.000 0.992 179 T CA 0.017 62.102 62.100 -0.025 0.000 4.067 179 T CB -1.643 67.212 68.868 -0.021 0.000 2.297 179 T HN 0.496 nan 8.240 nan 0.000 0.397 180 A N 2.969 125.746 122.820 -0.072 0.000 2.285 180 A HA 0.309 4.621 4.320 -0.012 0.000 0.214 180 A C 2.230 179.700 177.584 -0.190 0.000 1.188 180 A CA 1.470 53.410 52.037 -0.161 0.000 0.707 180 A CB -0.914 17.935 19.000 -0.253 0.000 0.771 180 A HN 2.124 nan 8.150 nan 0.000 0.488 181 G N -0.964 107.802 108.800 -0.057 0.000 3.340 181 G HA2 0.299 4.252 3.960 -0.012 0.000 0.240 181 G HA3 0.299 4.252 3.960 -0.012 0.000 0.240 181 G C 0.818 175.809 174.900 0.153 0.000 1.327 181 G CA 0.010 45.114 45.100 0.007 0.000 1.170 181 G HN 0.468 nan 8.290 nan 0.000 0.520 182 L N -1.269 120.072 121.223 0.197 0.000 2.515 182 L HA 0.164 4.497 4.340 -0.012 0.000 0.223 182 L C 1.729 178.769 176.870 0.284 0.000 1.079 182 L CA 0.038 55.025 54.840 0.244 0.000 0.857 182 L CB -0.103 42.081 42.059 0.209 0.000 1.050 182 L HN 0.395 nan 8.230 nan 0.000 0.476 183 H N -0.529 118.507 119.070 -0.057 0.000 2.567 183 H HA -0.075 4.475 4.556 -0.010 0.000 0.281 183 H C -0.127 175.077 175.328 -0.207 0.000 1.055 183 H CA -0.048 55.781 56.048 -0.365 0.000 1.185 183 H CB -0.264 28.757 29.762 -1.236 0.000 1.325 183 H HN 0.156 nan 8.280 nan 0.000 0.622 184 F N 1.992 122.034 119.950 0.153 0.000 2.541 184 F HA 0.083 4.601 4.527 -0.016 0.000 0.351 184 F C 0.640 176.531 175.800 0.151 0.000 1.209 184 F CA -0.542 57.584 58.000 0.209 0.000 1.277 184 F CB 0.144 39.230 39.000 0.142 0.000 1.632 184 F HN -0.123 nan 8.300 nan 0.000 0.619 185 T N 1.356 116.008 114.554 0.164 0.000 2.905 185 T HA -0.121 4.221 4.350 -0.012 0.000 0.299 185 T C 1.543 176.324 174.700 0.134 0.000 1.024 185 T CA 0.086 62.259 62.100 0.122 0.000 1.151 185 T CB 0.600 69.516 68.868 0.079 0.000 0.987 185 T HN 0.570 nan 8.240 nan 0.000 0.535 186 E N 3.134 123.404 120.200 0.116 0.000 2.208 186 E HA -0.253 4.090 4.350 -0.012 0.000 0.202 186 E C 1.666 178.318 176.600 0.087 0.000 1.014 186 E CA 1.998 58.462 56.400 0.105 0.000 0.819 186 E CB -0.075 29.669 29.700 0.073 0.000 0.735 186 E HN 0.842 nan 8.360 nan 0.000 0.469 187 E N -0.006 120.235 120.200 0.068 0.000 2.015 187 E HA -0.157 4.186 4.350 -0.012 0.000 0.191 187 E C 2.358 178.983 176.600 0.042 0.000 0.991 187 E CA 1.619 58.047 56.400 0.047 0.000 0.802 187 E CB -0.366 29.354 29.700 0.034 0.000 0.759 187 E HN 0.432 nan 8.360 nan 0.000 0.447 188 I N 1.422 122.014 120.570 0.036 0.000 2.194 188 I HA -0.318 3.845 4.170 -0.012 0.000 0.246 188 I C 2.520 178.667 176.117 0.051 0.000 1.093 188 I CA 1.166 62.464 61.300 -0.002 0.000 1.355 188 I CB -0.653 37.296 38.000 -0.085 0.000 1.046 188 I HN 0.079 nan 8.210 nan 0.000 0.413 189 L N 0.230 121.535 121.223 0.136 0.000 2.081 189 L HA -0.276 4.056 4.340 -0.012 0.000 0.212 189 L C 2.758 179.672 176.870 0.073 0.000 1.080 189 L CA 1.457 56.387 54.840 0.151 0.000 0.754 189 L CB -0.612 41.551 42.059 0.174 0.000 0.893 189 L HN 0.312 nan 8.230 nan 0.000 0.433 190 Q N 0.024 119.858 119.800 0.057 0.000 2.020 190 Q HA -0.180 4.153 4.340 -0.012 0.000 0.198 190 Q C 2.168 178.179 176.000 0.018 0.000 0.974 190 Q CA 1.597 57.421 55.803 0.035 0.000 0.829 190 Q CB -0.171 28.586 28.738 0.032 0.000 0.894 190 Q HN 0.428 nan 8.270 nan 0.000 0.433 191 Q N -0.135 119.671 119.800 0.010 0.000 2.012 191 Q HA -0.229 4.104 4.340 -0.012 0.000 0.211 191 Q C 2.183 178.177 176.000 -0.010 0.000 1.009 191 Q CA 2.090 57.891 55.803 -0.004 0.000 0.866 191 Q CB -0.507 28.221 28.738 -0.017 0.000 0.945 191 Q HN 0.365 nan 8.270 nan 0.000 0.414 192 L N 0.622 121.830 121.223 -0.026 0.000 2.051 192 L HA -0.285 4.048 4.340 -0.012 0.000 0.214 192 L C 2.426 179.285 176.870 -0.018 0.000 1.076 192 L CA 1.541 56.354 54.840 -0.045 0.000 0.758 192 L CB -0.507 41.498 42.059 -0.091 0.000 0.890 192 L HN 0.197 nan 8.230 nan 0.000 0.433 193 K N -0.147 120.250 120.400 -0.005 0.000 1.973 193 K HA -0.174 4.139 4.320 -0.012 0.000 0.212 193 K C 1.829 178.432 176.600 0.005 0.000 1.047 193 K CA 1.719 58.008 56.287 0.002 0.000 0.937 193 K CB -0.366 32.141 32.500 0.013 0.000 0.721 193 K HN 0.306 nan 8.250 nan 0.000 0.440 194 D N 0.929 121.333 120.400 0.006 0.000 2.126 194 D HA -0.237 4.396 4.640 -0.012 0.000 0.190 194 D C 1.833 178.137 176.300 0.007 0.000 1.001 194 D CA 1.387 55.391 54.000 0.006 0.000 0.841 194 D CB -0.193 40.610 40.800 0.005 0.000 0.949 194 D HN 0.193 nan 8.370 nan 0.000 0.446 195 K N 0.001 120.405 120.400 0.008 0.000 2.103 195 K HA -0.138 4.175 4.320 -0.012 0.000 0.207 195 K C 0.962 177.574 176.600 0.020 0.000 1.048 195 K CA 1.728 58.024 56.287 0.015 0.000 0.930 195 K CB 0.084 32.599 32.500 0.024 0.000 0.716 195 K HN 0.296 nan 8.250 nan 0.000 0.444 196 G N -0.520 108.292 108.800 0.019 0.000 2.188 196 G HA2 -0.091 3.861 3.960 -0.012 0.000 0.112 196 G HA3 -0.091 3.861 3.960 -0.012 0.000 0.112 196 G C -0.777 174.141 174.900 0.030 0.000 1.048 196 G CA -0.208 44.904 45.100 0.021 0.000 0.720 196 G HN 0.120 nan 8.290 nan 0.000 0.487 197 V N 2.004 121.934 119.914 0.026 0.000 2.357 197 V HA 0.449 4.562 4.120 -0.012 0.000 0.284 197 V C 0.676 176.764 176.094 -0.010 0.000 1.018 197 V CA -0.806 61.513 62.300 0.033 0.000 0.841 197 V CB 1.343 33.191 31.823 0.041 0.000 0.991 197 V HN 0.507 nan 8.190 nan 0.000 0.437 198 Q N 4.474 124.265 119.800 -0.015 0.000 2.443 198 Q HA 0.624 4.957 4.340 -0.012 0.000 0.232 198 Q C -0.893 175.044 176.000 -0.105 0.000 1.026 198 Q CA -0.265 55.509 55.803 -0.048 0.000 0.924 198 Q CB 1.411 30.123 28.738 -0.044 0.000 1.256 198 Q HN 0.609 nan 8.270 nan 0.000 0.519 199 I N 1.132 121.615 120.570 -0.145 0.000 2.468 199 I HA 0.241 4.404 4.170 -0.012 0.000 0.285 199 I C -0.614 175.270 176.117 -0.389 0.000 1.039 199 I CA -0.588 60.537 61.300 -0.291 0.000 1.074 199 I CB 1.754 39.596 38.000 -0.263 0.000 1.228 199 I HN 0.452 nan 8.210 nan 0.000 0.436 200 E N 5.143 125.045 120.200 -0.498 0.000 2.221 200 E HA 0.600 4.943 4.350 -0.012 0.000 0.268 200 E C -1.314 174.848 176.600 -0.731 0.000 0.933 200 E CA -0.608 55.527 56.400 -0.442 0.000 0.809 200 E CB 2.588 32.126 29.700 -0.269 0.000 1.190 200 E HN 0.210 nan 8.360 nan 0.000 0.406 201 F N 0.841 120.728 119.950 -0.104 0.000 2.546 201 F HA 0.480 4.999 4.527 -0.013 0.000 0.320 201 F C 0.120 175.864 175.800 -0.093 0.000 1.076 201 F CA -0.920 57.020 58.000 -0.100 0.000 0.928 201 F CB 1.294 40.247 39.000 -0.077 0.000 1.189 201 F HN 0.230 nan 8.300 nan 0.000 0.465 202 I N 0.508 121.134 120.570 0.094 0.000 2.957 202 I HA 0.584 4.746 4.170 -0.012 0.000 0.310 202 I C -0.529 175.621 176.117 0.055 0.000 1.063 202 I CA -0.461 60.860 61.300 0.034 0.000 1.033 202 I CB 2.509 40.487 38.000 -0.035 0.000 1.230 202 I HN 0.469 nan 8.210 nan 0.000 0.447 203 T N 5.067 119.647 114.554 0.043 0.000 2.841 203 T HA 0.660 5.003 4.350 -0.012 0.000 0.285 203 T C -1.364 173.321 174.700 -0.024 0.000 0.991 203 T CA -0.308 61.789 62.100 -0.004 0.000 0.966 203 T CB 1.157 70.043 68.868 0.031 0.000 0.962 203 T HN 0.354 nan 8.240 nan 0.000 0.438 204 L N 3.721 124.860 121.223 -0.140 0.000 2.408 204 L HA 0.559 4.892 4.340 -0.012 0.000 0.268 204 L C -1.149 175.556 176.870 -0.275 0.000 0.986 204 L CA -0.432 54.355 54.840 -0.089 0.000 0.820 204 L CB 1.517 43.576 42.059 -0.000 0.000 1.303 204 L HN 0.655 nan 8.230 nan 0.000 0.411 205 H N 3.782 122.920 119.070 0.113 0.000 2.524 205 H HA 0.521 5.070 4.556 -0.012 0.000 0.353 205 H C 0.283 175.689 175.328 0.131 0.000 1.136 205 H CA -0.023 56.079 56.048 0.090 0.000 1.193 205 H CB 2.399 32.182 29.762 0.035 0.000 1.558 205 H HN 0.566 nan 8.280 nan 0.000 0.515 206 V N 0.430 120.483 119.914 0.232 0.000 2.635 206 V HA 0.236 4.349 4.120 -0.012 0.000 0.233 206 V C 2.052 178.286 176.094 0.232 0.000 1.097 206 V CA 1.227 63.656 62.300 0.215 0.000 1.134 206 V CB -1.078 30.840 31.823 0.157 0.000 0.841 206 V HN 0.766 nan 8.190 nan 0.000 0.496 207 G N 0.626 109.543 108.800 0.195 0.000 2.564 207 G HA2 -0.108 3.845 3.960 -0.012 0.000 0.216 207 G HA3 -0.108 3.845 3.960 -0.012 0.000 0.216 207 G C 1.461 176.492 174.900 0.219 0.000 1.124 207 G CA 1.008 46.224 45.100 0.194 0.000 0.764 207 G HN 0.542 nan 8.290 nan 0.000 0.550 208 L N 0.657 122.018 121.223 0.230 0.000 2.261 208 L HA -0.063 4.270 4.340 -0.012 0.000 0.216 208 L C 3.063 180.200 176.870 0.444 0.000 1.114 208 L CA 0.664 55.667 54.840 0.272 0.000 0.777 208 L CB -0.899 41.213 42.059 0.088 0.000 0.910 208 L HN 0.310 nan 8.230 nan 0.000 0.440 209 G N 0.547 109.533 108.800 0.310 0.000 2.597 209 G HA2 -0.441 3.512 3.960 -0.012 0.000 0.222 209 G HA3 -0.441 3.512 3.960 -0.012 0.000 0.222 209 G C 1.606 176.450 174.900 -0.095 0.000 1.135 209 G CA 1.721 46.816 45.100 -0.008 0.000 0.759 209 G HN 0.456 nan 8.290 nan 0.000 0.595 210 T N -1.718 112.834 114.554 -0.003 0.000 3.118 210 T HA 0.022 4.365 4.350 -0.012 0.000 0.269 210 T C 1.645 176.283 174.700 -0.103 0.000 1.166 210 T CA 0.879 62.932 62.100 -0.077 0.000 1.073 210 T CB -0.476 68.350 68.868 -0.069 0.000 0.884 210 T HN 0.180 nan 8.240 nan 0.000 0.550 211 F N 0.888 120.813 119.950 -0.042 0.000 2.727 211 F HA 0.445 4.964 4.527 -0.012 0.000 0.302 211 F C 1.732 177.529 175.800 -0.004 0.000 1.097 211 F CA -0.669 57.331 58.000 -0.001 0.000 1.330 211 F CB 0.120 39.152 39.000 0.053 0.000 1.084 211 F HN -0.032 nan 8.300 nan 0.000 0.578 225 H N 1.317 120.373 119.070 -0.023 0.000 3.220 225 H HA 0.633 5.181 4.556 -0.013 0.000 0.225 225 H C -0.020 175.361 175.328 0.089 0.000 1.869 225 H CA 0.550 56.623 56.048 0.042 0.000 1.428 225 H CB -0.590 29.202 29.762 0.050 0.000 1.792 225 H HN 0.379 nan 8.280 nan 0.000 0.595 226 A N 1.400 124.323 122.820 0.171 0.000 2.299 226 A HA 0.519 4.832 4.320 -0.012 0.000 0.332 226 A C -0.023 177.837 177.584 0.459 0.000 1.131 226 A CA -0.957 51.250 52.037 0.282 0.000 0.844 226 A CB 1.045 20.206 19.000 0.269 0.000 1.251 226 A HN 0.538 nan 8.150 nan 0.000 0.486 227 E N -0.490 119.958 120.200 0.415 0.000 2.283 227 E HA 0.484 4.827 4.350 -0.012 0.000 0.267 227 E C -1.442 175.398 176.600 0.400 0.000 1.045 227 E CA -0.101 56.529 56.400 0.383 0.000 0.884 227 E CB 1.355 31.200 29.700 0.241 0.000 1.106 227 E HN 0.450 nan 8.360 nan 0.000 0.408 228 F N 2.970 122.949 119.950 0.049 0.000 2.426 228 F HA 0.352 4.871 4.527 -0.013 0.000 0.348 228 F C -1.149 174.562 175.800 -0.149 0.000 1.124 228 F CA -0.747 57.043 58.000 -0.350 0.000 1.008 228 F CB 0.562 39.151 39.000 -0.685 0.000 1.139 228 F HN 0.413 nan 8.300 nan 0.000 0.452 229 Y N 2.469 122.441 120.300 -0.545 0.000 2.602 229 Y HA 0.815 5.357 4.550 -0.013 0.000 0.330 229 Y C -1.428 174.273 175.900 -0.332 0.000 1.114 229 Y CA -1.341 56.592 58.100 -0.277 0.000 1.182 229 Y CB 1.170 39.513 38.460 -0.196 0.000 1.305 229 Y HN 0.574 nan 8.280 nan 0.000 0.502 230 Q N 2.791 122.648 119.800 0.095 0.000 2.280 230 Q HA 0.374 4.707 4.340 -0.012 0.000 0.259 230 Q C -1.721 174.358 176.000 0.132 0.000 0.964 230 Q CA -0.660 55.186 55.803 0.071 0.000 0.844 230 Q CB 2.959 31.765 28.738 0.112 0.000 1.334 230 Q HN 0.921 nan 8.270 nan 0.000 0.423 231 M N 2.158 121.835 119.600 0.128 0.000 2.383 231 M HA 0.515 4.988 4.480 -0.012 0.000 0.325 231 M C -0.564 175.762 176.300 0.044 0.000 1.092 231 M CA -0.414 54.926 55.300 0.067 0.000 0.961 231 M CB 1.780 34.409 32.600 0.047 0.000 1.672 231 M HN 0.732 nan 8.290 nan 0.000 0.438 232 S N 2.072 117.786 115.700 0.023 0.000 2.652 232 S HA 0.243 4.706 4.470 -0.012 0.000 0.270 232 S C 0.704 175.308 174.600 0.006 0.000 1.243 232 S CA -0.322 57.887 58.200 0.016 0.000 0.999 232 S CB 1.545 64.754 63.200 0.015 0.000 0.973 232 S HN 0.876 nan 8.310 nan 0.000 0.544 233 E N 1.223 121.426 120.200 0.005 0.000 2.049 233 E HA -0.224 4.119 4.350 -0.012 0.000 0.198 233 E C 1.490 178.091 176.600 0.002 0.000 1.007 233 E CA 2.275 58.677 56.400 0.004 0.000 0.809 233 E CB -0.520 29.180 29.700 -0.000 0.000 0.749 233 E HN 0.803 nan 8.360 nan 0.000 0.450 234 E N -0.285 119.915 120.200 -0.001 0.000 2.031 234 E HA -0.123 4.219 4.350 -0.012 0.000 0.193 234 E C 2.255 178.848 176.600 -0.011 0.000 0.994 234 E CA 1.829 58.228 56.400 -0.002 0.000 0.800 234 E CB -0.805 28.895 29.700 0.001 0.000 0.752 234 E HN 0.231 nan 8.360 nan 0.000 0.447 235 T N 0.784 115.328 114.554 -0.017 0.000 2.635 235 T HA -0.240 4.103 4.350 -0.012 0.000 0.267 235 T C 1.938 176.590 174.700 -0.079 0.000 1.040 235 T CA 1.722 63.791 62.100 -0.052 0.000 1.156 235 T CB -0.563 68.273 68.868 -0.053 0.000 0.863 235 T HN 0.321 nan 8.240 nan 0.000 0.430 236 A N 1.629 124.423 122.820 -0.043 0.000 1.859 236 A HA 0.014 4.327 4.320 -0.012 0.000 0.217 236 A C 2.688 180.295 177.584 0.038 0.000 1.198 236 A CA 2.334 54.375 52.037 0.005 0.000 0.629 236 A CB -1.416 17.610 19.000 0.045 0.000 0.830 236 A HN 0.539 nan 8.150 nan 0.000 0.446 237 A N -0.176 122.658 122.820 0.024 0.000 1.884 237 A HA -0.031 4.282 4.320 -0.012 0.000 0.219 237 A C 2.582 180.180 177.584 0.023 0.000 1.197 237 A CA 3.078 55.131 52.037 0.028 0.000 0.637 237 A CB -1.345 17.663 19.000 0.014 0.000 0.827 237 A HN 1.334 nan 8.150 nan 0.000 0.450 238 A N -0.442 122.375 122.820 -0.005 0.000 1.892 238 A HA -0.128 4.185 4.320 -0.012 0.000 0.218 238 A C 2.193 179.767 177.584 -0.017 0.000 1.188 238 A CA 1.749 53.775 52.037 -0.018 0.000 0.631 238 A CB -0.728 18.247 19.000 -0.043 0.000 0.822 238 A HN 0.533 nan 8.150 nan 0.000 0.447 239 L N -0.338 120.855 121.223 -0.050 0.000 2.141 239 L HA -0.183 4.150 4.340 -0.012 0.000 0.209 239 L C 2.267 179.225 176.870 0.146 0.000 1.094 239 L CA 1.062 55.875 54.840 -0.045 0.000 0.763 239 L CB -0.732 41.102 42.059 -0.375 0.000 0.908 239 L HN 0.419 nan 8.230 nan 0.000 0.437 240 N N 0.064 118.872 118.700 0.181 0.000 2.142 240 N HA -0.139 4.594 4.740 -0.012 0.000 0.186 240 N C 1.806 177.370 175.510 0.091 0.000 1.023 240 N CA 0.933 54.082 53.050 0.166 0.000 0.852 240 N CB -0.097 38.465 38.487 0.124 0.000 0.998 240 N HN 0.248 nan 8.380 nan 0.000 0.424 241 K N 1.236 121.672 120.400 0.060 0.000 2.001 241 K HA -0.081 4.231 4.320 -0.012 0.000 0.214 241 K C 2.184 178.808 176.600 0.041 0.000 1.050 241 K CA 0.745 57.055 56.287 0.038 0.000 0.934 241 K CB -0.934 31.580 32.500 0.024 0.000 0.718 241 K HN 0.005 nan 8.250 nan 0.000 0.443 242 V N 1.324 121.262 119.914 0.041 0.000 2.317 242 V HA -0.282 3.830 4.120 -0.012 0.000 0.251 242 V C 2.554 178.681 176.094 0.054 0.000 1.065 242 V CA 2.023 64.347 62.300 0.040 0.000 1.049 242 V CB -0.517 31.325 31.823 0.031 0.000 0.651 242 V HN 0.245 nan 8.190 nan 0.000 0.450 243 R N 0.081 120.629 120.500 0.081 0.000 2.075 243 R HA -0.108 4.225 4.340 -0.012 0.000 0.232 243 R C 2.194 178.522 176.300 0.047 0.000 1.126 243 R CA 1.590 57.737 56.100 0.078 0.000 0.963 243 R CB -0.454 29.908 30.300 0.104 0.000 0.858 243 R HN 0.667 nan 8.270 nan 0.000 0.435 244 E N -0.034 120.191 120.200 0.043 0.000 2.012 244 E HA -0.148 4.195 4.350 -0.012 0.000 0.197 244 E C 1.167 177.780 176.600 0.022 0.000 1.007 244 E CA 1.536 57.952 56.400 0.028 0.000 0.816 244 E CB -0.201 29.514 29.700 0.026 0.000 0.762 244 E HN 0.299 nan 8.360 nan 0.000 0.451 245 N N 0.238 118.952 118.700 0.023 0.000 2.680 245 N HA -0.034 4.699 4.740 -0.012 0.000 0.197 245 N C 0.349 175.869 175.510 0.018 0.000 1.288 245 N CA 1.083 54.144 53.050 0.018 0.000 0.924 245 N CB -0.134 38.364 38.487 0.018 0.000 1.025 245 N HN 0.337 nan 8.380 nan 0.000 0.447 246 G N -0.670 108.143 108.800 0.021 0.000 2.295 246 G HA2 -0.191 3.762 3.960 -0.012 0.000 0.287 246 G HA3 -0.191 3.762 3.960 -0.012 0.000 0.287 246 G C 0.465 175.377 174.900 0.019 0.000 1.055 246 G CA 0.310 45.421 45.100 0.018 0.000 0.922 246 G HN 0.650 nan 8.290 nan 0.000 0.503 247 G N -1.218 107.598 108.800 0.027 0.000 2.613 247 G HA2 0.736 4.689 3.960 -0.012 0.000 0.303 247 G HA3 0.736 4.689 3.960 -0.012 0.000 0.303 247 G C -0.040 174.879 174.900 0.032 0.000 1.312 247 G CA -1.072 44.045 45.100 0.029 0.000 1.036 247 G HN 0.490 nan 8.290 nan 0.000 0.513 248 R N -1.122 119.398 120.500 0.032 0.000 2.664 248 R HA 0.523 4.855 4.340 -0.012 0.000 0.286 248 R C -0.798 175.528 176.300 0.042 0.000 0.967 248 R CA -0.612 55.506 56.100 0.029 0.000 0.933 248 R CB 2.167 32.465 30.300 -0.002 0.000 1.146 248 R HN 0.320 nan 8.270 nan 0.000 0.468 249 I N 3.682 124.278 120.570 0.044 0.000 2.362 249 I HA 0.321 4.484 4.170 -0.012 0.000 0.289 249 I C -0.855 175.279 176.117 0.028 0.000 0.994 249 I CA -0.684 60.638 61.300 0.037 0.000 1.158 249 I CB 1.440 39.476 38.000 0.060 0.000 1.315 249 I HN 0.345 nan 8.210 nan 0.000 0.451 250 I N 5.520 126.112 120.570 0.036 0.000 2.466 250 I HA 0.232 4.395 4.170 -0.012 0.000 0.289 250 I C 0.043 176.160 176.117 0.001 0.000 1.026 250 I CA -0.200 61.125 61.300 0.041 0.000 1.078 250 I CB 2.051 40.141 38.000 0.150 0.000 1.249 250 I HN 0.464 nan 8.210 nan 0.000 0.429 251 S N 5.030 120.714 115.700 -0.026 0.000 2.499 251 S HA 0.607 5.070 4.470 -0.012 0.000 0.279 251 S C -0.188 174.373 174.600 -0.065 0.000 1.219 251 S CA -0.739 57.423 58.200 -0.063 0.000 1.062 251 S CB 1.375 64.545 63.200 -0.049 0.000 0.978 251 S HN 0.304 nan 8.310 nan 0.000 0.489 252 V N 2.782 122.624 119.914 -0.120 0.000 2.192 252 V HA 0.698 4.810 4.120 -0.012 0.000 0.264 252 V C 0.633 176.652 176.094 -0.125 0.000 1.155 252 V CA -0.032 62.187 62.300 -0.135 0.000 1.005 252 V CB -0.143 31.492 31.823 -0.314 0.000 1.201 252 V HN 1.170 nan 8.190 nan 0.000 0.468 253 G N 1.030 109.777 108.800 -0.089 0.000 2.078 253 G HA2 0.306 4.259 3.960 -0.012 0.000 0.297 253 G HA3 0.306 4.259 3.960 -0.012 0.000 0.297 253 G C 0.355 175.218 174.900 -0.060 0.000 1.370 253 G CA 0.023 45.078 45.100 -0.075 0.000 1.222 253 G HN 0.357 nan 8.290 nan 0.000 0.586 254 T N 0.730 115.250 114.554 -0.055 0.000 2.869 254 T HA -0.139 4.204 4.350 -0.012 0.000 0.270 254 T C 1.972 176.640 174.700 -0.054 0.000 1.082 254 T CA 2.110 64.190 62.100 -0.033 0.000 1.123 254 T CB 0.137 68.993 68.868 -0.021 0.000 0.856 254 T HN 0.513 nan 8.240 nan 0.000 0.499 255 T N 0.705 115.228 114.554 -0.053 0.000 3.238 255 T HA 0.049 4.392 4.350 -0.012 0.000 0.242 255 T C 2.212 176.885 174.700 -0.046 0.000 0.980 255 T CA 0.837 62.908 62.100 -0.048 0.000 1.235 255 T CB -0.523 68.326 68.868 -0.031 0.000 1.069 255 T HN 0.460 nan 8.240 nan 0.000 0.407 256 S N 0.992 116.664 115.700 -0.046 0.000 2.443 256 S HA -0.240 4.223 4.470 -0.012 0.000 0.246 256 S C 1.864 176.429 174.600 -0.058 0.000 1.058 256 S CA 2.415 60.582 58.200 -0.055 0.000 1.028 256 S CB -1.411 61.750 63.200 -0.066 0.000 0.821 256 S HN 0.560 nan 8.310 nan 0.000 0.484 257 T N 1.865 116.393 114.554 -0.043 0.000 2.803 257 T HA -0.076 4.267 4.350 -0.012 0.000 0.269 257 T C 1.933 176.625 174.700 -0.014 0.000 1.052 257 T CA 1.582 63.678 62.100 -0.008 0.000 1.136 257 T CB -0.293 68.583 68.868 0.014 0.000 0.864 257 T HN 0.561 nan 8.240 nan 0.000 0.467 258 R N 0.299 120.765 120.500 -0.057 0.000 2.090 258 R HA -0.012 4.320 4.340 -0.012 0.000 0.228 258 R C 2.750 178.977 176.300 -0.122 0.000 1.110 258 R CA 1.323 57.365 56.100 -0.096 0.000 0.973 258 R CB -0.535 29.710 30.300 -0.091 0.000 0.869 258 R HN 0.317 nan 8.270 nan 0.000 0.440 259 T N 2.008 116.478 114.554 -0.140 0.000 2.595 259 T HA -0.145 4.198 4.350 -0.012 0.000 0.264 259 T C 1.927 176.480 174.700 -0.245 0.000 1.058 259 T CA 1.177 63.106 62.100 -0.285 0.000 1.166 259 T CB -0.304 68.435 68.868 -0.214 0.000 0.863 259 T HN 0.099 nan 8.240 nan 0.000 0.415 260 L N 0.595 121.755 121.223 -0.105 0.000 1.978 260 L HA -0.214 4.118 4.340 -0.012 0.000 0.218 260 L C 2.880 179.829 176.870 0.131 0.000 1.075 260 L CA 1.686 56.552 54.840 0.044 0.000 0.767 260 L CB -0.673 41.420 42.059 0.056 0.000 0.890 260 L HN 0.235 nan 8.230 nan 0.000 0.434 261 E N -0.065 120.183 120.200 0.080 0.000 2.070 261 E HA -0.202 4.141 4.350 -0.012 0.000 0.197 261 E C 2.070 178.691 176.600 0.035 0.000 1.004 261 E CA 2.066 58.516 56.400 0.083 0.000 0.805 261 E CB -0.444 29.244 29.700 -0.021 0.000 0.744 261 E HN 0.340 nan 8.360 nan 0.000 0.451 262 T N 0.776 115.296 114.554 -0.056 0.000 2.635 262 T HA -0.169 4.173 4.350 -0.012 0.000 0.267 262 T C 1.946 176.630 174.700 -0.028 0.000 1.040 262 T CA 1.679 63.739 62.100 -0.067 0.000 1.156 262 T CB -0.359 68.398 68.868 -0.185 0.000 0.863 262 T HN 0.136 nan 8.240 nan 0.000 0.430 263 I N 1.284 121.803 120.570 -0.084 0.000 2.052 263 I HA -0.250 3.912 4.170 -0.012 0.000 0.235 263 I C 2.931 179.103 176.117 0.092 0.000 1.046 263 I CA 1.527 62.841 61.300 0.022 0.000 1.308 263 I CB -0.699 37.327 38.000 0.043 0.000 1.031 263 I HN 0.204 nan 8.210 nan 0.000 0.395 264 A N 0.915 123.735 122.820 0.000 0.000 2.131 264 A HA -0.134 4.178 4.320 -0.012 0.000 0.220 264 A C 2.320 179.878 177.584 -0.043 0.000 1.158 264 A CA 1.799 53.710 52.037 -0.210 0.000 0.665 264 A CB -1.347 17.371 19.000 -0.469 0.000 0.795 264 A HN 0.589 nan 8.150 nan 0.000 0.460 265 G N -0.202 108.618 108.800 0.033 0.000 2.402 265 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.216 265 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.216 265 G C 1.129 176.049 174.900 0.033 0.000 1.162 265 G CA 0.774 45.896 45.100 0.037 0.000 0.777 265 G HN 0.693 nan 8.290 nan 0.000 0.539 266 E N -0.159 120.096 120.200 0.092 0.000 2.368 266 E HA 0.164 4.506 4.350 -0.012 0.000 0.188 266 E C 0.025 176.462 176.600 -0.272 0.000 1.061 266 E CA 0.008 56.391 56.400 -0.027 0.000 0.933 266 E CB 0.163 29.863 29.700 0.000 0.000 1.091 266 E HN 0.610 nan 8.360 nan 0.000 0.458 267 H N -0.476 118.563 119.070 -0.053 0.000 3.474 267 H HA 0.070 4.618 4.556 -0.012 0.000 0.259 267 H C -1.136 174.137 175.328 -0.092 0.000 1.164 267 H CA -0.643 55.368 56.048 -0.062 0.000 1.078 267 H CB 0.526 30.249 29.762 -0.064 0.000 1.957 267 H HN -0.018 nan 8.280 nan 0.000 0.765 268 D N 1.295 121.690 120.400 -0.009 0.000 3.908 268 D HA -0.129 4.503 4.640 -0.012 0.000 0.237 268 D C 1.432 177.677 176.300 -0.092 0.000 1.091 268 D CA 1.484 55.454 54.000 -0.050 0.000 1.147 268 D CB -0.991 39.785 40.800 -0.041 0.000 0.857 268 D HN 0.772 nan 8.370 nan 0.000 0.410 269 G N 2.608 111.322 108.800 -0.143 0.000 2.249 269 G HA2 -0.387 3.565 3.960 -0.012 0.000 0.273 269 G HA3 -0.387 3.565 3.960 -0.012 0.000 0.273 269 G C 0.406 175.062 174.900 -0.406 0.000 0.995 269 G CA 1.403 46.362 45.100 -0.235 0.000 0.671 269 G HN 0.784 nan 8.290 nan 0.000 0.539 270 Q N -0.980 118.619 119.800 -0.336 0.000 2.235 270 Q HA 0.693 5.026 4.340 -0.012 0.000 0.256 270 Q C -0.643 175.059 176.000 -0.497 0.000 0.951 270 Q CA -0.955 54.641 55.803 -0.345 0.000 0.890 270 Q CB 0.710 29.383 28.738 -0.109 0.000 1.279 270 Q HN 0.181 nan 8.270 nan 0.000 0.444 271 F N 1.773 121.683 119.950 -0.067 0.000 2.422 271 F HA 0.547 5.067 4.527 -0.011 0.000 0.333 271 F C 0.252 175.942 175.800 -0.184 0.000 1.095 271 F CA -0.663 57.255 58.000 -0.138 0.000 1.038 271 F CB 1.343 40.290 39.000 -0.088 0.000 1.156 271 F HN 0.191 nan 8.300 nan 0.000 0.483 272 K N 1.396 121.733 120.400 -0.105 0.000 2.508 272 K HA 0.647 4.960 4.320 -0.012 0.000 0.260 272 K C -0.830 175.734 176.600 -0.060 0.000 0.949 272 K CA -0.970 55.237 56.287 -0.133 0.000 0.834 272 K CB 2.243 34.556 32.500 -0.311 0.000 1.365 272 K HN 0.674 nan 8.250 nan 0.000 0.437 273 A N 1.239 124.052 122.820 -0.011 0.000 2.507 273 A HA 0.459 4.772 4.320 -0.012 0.000 0.235 273 A C 0.053 177.657 177.584 0.033 0.000 1.070 273 A CA 0.626 52.673 52.037 0.016 0.000 0.768 273 A CB -0.163 18.846 19.000 0.016 0.000 1.011 273 A HN 0.875 nan 8.150 nan 0.000 0.502 274 S N -0.653 115.088 115.700 0.067 0.000 2.701 274 S HA 0.657 5.119 4.470 -0.012 0.000 0.267 274 S C -0.753 173.886 174.600 0.066 0.000 1.034 274 S CA -0.231 58.026 58.200 0.095 0.000 0.867 274 S CB 0.297 63.594 63.200 0.161 0.000 1.123 274 S HN 2.415 nan 8.310 nan 0.000 0.470 275 S N -0.593 115.048 115.700 -0.100 0.000 2.547 275 S HA 1.003 5.466 4.470 -0.012 0.000 0.270 275 S C -0.098 173.912 174.600 -0.984 0.000 1.150 275 S CA -0.235 57.600 58.200 -0.609 0.000 0.850 275 S CB 0.961 64.019 63.200 -0.236 0.000 1.118 275 S HN 2.638 nan 8.310 nan 0.000 0.461 276 G N -0.170 107.331 108.800 -2.165 0.000 2.327 276 G HA2 0.405 4.357 3.960 -0.012 0.000 0.291 276 G HA3 0.405 4.357 3.960 -0.012 0.000 0.291 276 G C -2.355 171.564 174.900 -1.636 0.000 1.290 276 G CA -0.986 43.216 45.100 -1.497 0.000 0.857 276 G HN 0.722 nan 8.290 nan 0.000 0.520 277 W N 0.520 121.630 121.300 -0.316 0.000 2.351 277 W HA 0.583 5.236 4.660 -0.013 0.000 0.311 277 W C 0.608 177.238 176.519 0.185 0.000 1.168 277 W CA -0.196 57.140 57.345 -0.015 0.000 1.200 277 W CB 1.943 31.461 29.460 0.096 0.000 1.221 277 W HN 0.517 nan 8.180 nan 0.000 0.519 278 T N 1.354 116.184 114.554 0.459 0.000 2.771 278 T HA 0.402 4.745 4.350 -0.012 0.000 0.281 278 T C 0.258 175.110 174.700 0.253 0.000 0.982 278 T CA -0.396 61.910 62.100 0.343 0.000 0.978 278 T CB 0.936 69.957 68.868 0.255 0.000 0.930 278 T HN 0.395 nan 8.240 nan 0.000 0.447 279 S N 3.987 119.801 115.700 0.190 0.000 2.817 279 S HA 0.282 4.745 4.470 -0.012 0.000 0.262 279 S C 0.544 175.219 174.600 0.124 0.000 1.051 279 S CA -0.553 57.739 58.200 0.153 0.000 1.185 279 S CB -0.126 63.159 63.200 0.141 0.000 1.152 279 S HN 0.864 nan 8.310 nan 0.000 0.653 280 I N 2.262 122.886 120.570 0.089 0.000 2.880 280 I HA 0.020 4.183 4.170 -0.012 0.000 0.296 280 I C -0.761 175.404 176.117 0.080 0.000 1.220 280 I CA 0.516 61.850 61.300 0.056 0.000 1.435 280 I CB 0.375 38.355 38.000 -0.034 0.000 1.339 280 I HN 0.250 nan 8.210 nan 0.000 0.583 281 F N 8.593 128.493 119.950 -0.082 0.000 2.513 281 F HA 0.527 5.046 4.527 -0.012 0.000 0.358 281 F C -0.734 174.993 175.800 -0.122 0.000 1.118 281 F CA -0.771 57.180 58.000 -0.081 0.000 1.037 281 F CB 0.524 39.500 39.000 -0.040 0.000 1.276 281 F HN 0.186 nan 8.300 nan 0.000 0.446 282 I N 6.396 126.641 120.570 -0.541 0.000 2.474 282 I HA 0.280 4.442 4.170 -0.012 0.000 0.287 282 I C -1.011 174.802 176.117 -0.506 0.000 1.048 282 I CA -0.579 60.379 61.300 -0.569 0.000 1.383 282 I CB 1.160 38.741 38.000 -0.698 0.000 1.412 282 I HN 0.664 nan 8.210 nan 0.000 0.531 283 Y N 6.904 127.006 120.300 -0.329 0.000 2.558 283 Y HA 0.370 4.912 4.550 -0.012 0.000 0.333 283 Y C -2.691 173.216 175.900 0.012 0.000 1.125 283 Y CA -2.259 55.717 58.100 -0.206 0.000 1.039 283 Y CB 2.179 40.621 38.460 -0.029 0.000 1.331 283 Y HN 0.366 nan 8.280 nan 0.000 0.456 284 P HA 0.015 nan 4.420 nan 0.000 0.263 284 P C 0.452 177.906 177.300 0.256 0.000 1.145 284 P CA 3.356 66.439 63.100 -0.030 0.000 0.755 284 P CB 0.317 31.909 31.700 -0.181 0.000 0.746 285 G N 2.158 111.081 108.800 0.205 0.000 2.349 285 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.213 285 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.213 285 G C -0.030 174.960 174.900 0.149 0.000 1.044 285 G CA -0.143 45.069 45.100 0.187 0.000 0.633 285 G HN 0.602 nan 8.290 nan 0.000 0.506 286 Y N 3.306 123.637 120.300 0.052 0.000 2.717 286 Y HA 0.408 4.951 4.550 -0.011 0.000 0.330 286 Y C 0.612 176.455 175.900 -0.094 0.000 1.217 286 Y CA 0.775 58.834 58.100 -0.069 0.000 1.506 286 Y CB 0.599 38.940 38.460 -0.199 0.000 1.268 286 Y HN 0.315 nan 8.280 nan 0.000 0.561 287 E N 7.373 127.094 120.200 -0.798 0.000 2.081 287 E HA 0.171 4.514 4.350 -0.012 0.000 0.281 287 E C -1.207 175.017 176.600 -0.628 0.000 0.986 287 E CA -0.602 55.529 56.400 -0.448 0.000 0.796 287 E CB 0.215 29.744 29.700 -0.284 0.000 1.085 287 E HN 0.625 nan 8.360 nan 0.000 0.398 288 F N 3.618 123.540 119.950 -0.047 0.000 2.572 288 F HA 0.027 4.547 4.527 -0.013 0.000 0.370 288 F C 1.496 177.314 175.800 0.030 0.000 1.103 288 F CA 0.674 58.791 58.000 0.194 0.000 1.286 288 F CB 0.686 39.793 39.000 0.179 0.000 1.105 288 F HN 0.472 nan 8.300 nan 0.000 0.583 289 K N 1.644 122.156 120.400 0.186 0.000 2.517 289 K HA 0.370 4.682 4.320 -0.012 0.000 0.210 289 K C 0.863 177.513 176.600 0.082 0.000 1.166 289 K CA 0.373 56.701 56.287 0.068 0.000 1.030 289 K CB 1.007 33.488 32.500 -0.033 0.000 0.974 289 K HN 0.625 nan 8.250 nan 0.000 0.585 290 A N 1.814 124.763 122.820 0.215 0.000 2.011 290 A HA 0.296 4.608 4.320 -0.012 0.000 0.204 290 A C 0.962 178.731 177.584 0.308 0.000 1.520 290 A CA -0.131 52.086 52.037 0.300 0.000 0.819 290 A CB -0.019 19.199 19.000 0.363 0.000 1.087 290 A HN 0.266 nan 8.150 nan 0.000 0.526 291 I N -3.093 117.635 120.570 0.263 0.000 2.677 291 I HA 0.479 4.641 4.170 -0.012 0.000 0.305 291 I C -0.390 175.767 176.117 0.067 0.000 0.988 291 I CA -0.561 60.823 61.300 0.140 0.000 1.260 291 I CB 1.193 39.242 38.000 0.081 0.000 1.410 291 I HN 0.041 nan 8.210 nan 0.000 0.523 292 D N 2.589 122.997 120.400 0.013 0.000 2.423 292 D HA 0.269 4.902 4.640 -0.012 0.000 0.212 292 D C 0.581 176.828 176.300 -0.088 0.000 1.060 292 D CA 0.452 54.441 54.000 -0.018 0.000 0.872 292 D CB 1.318 42.121 40.800 0.004 0.000 1.012 292 D HN 0.842 nan 8.370 nan 0.000 0.503 293 G N 0.636 109.375 108.800 -0.101 0.000 2.646 293 G HA2 0.568 4.521 3.960 -0.012 0.000 0.291 293 G HA3 0.568 4.521 3.960 -0.012 0.000 0.291 293 G C -1.150 173.682 174.900 -0.113 0.000 1.445 293 G CA -0.731 44.284 45.100 -0.141 0.000 0.814 293 G HN 0.006 nan 8.290 nan 0.000 0.495 294 M N -0.733 118.789 119.600 -0.129 0.000 2.667 294 M HA 0.813 5.286 4.480 -0.012 0.000 0.286 294 M C -1.581 174.672 176.300 -0.078 0.000 1.270 294 M CA -1.055 54.192 55.300 -0.089 0.000 0.826 294 M CB 2.603 35.138 32.600 -0.109 0.000 1.743 294 M HN 0.269 nan 8.290 nan 0.000 0.460 295 I N 0.943 121.485 120.570 -0.046 0.000 2.466 295 I HA 0.492 4.654 4.170 -0.012 0.000 0.279 295 I C -0.512 175.537 176.117 -0.113 0.000 1.033 295 I CA -0.079 61.194 61.300 -0.043 0.000 1.123 295 I CB 1.814 39.876 38.000 0.103 0.000 1.237 295 I HN 0.950 nan 8.210 nan 0.000 0.460 296 T N 4.104 118.548 114.554 -0.183 0.000 2.550 296 T HA 0.504 4.847 4.350 -0.012 0.000 0.256 296 T C -0.748 173.756 174.700 -0.325 0.000 0.866 296 T CA -0.461 61.522 62.100 -0.195 0.000 1.163 296 T CB 1.169 69.987 68.868 -0.083 0.000 1.460 296 T HN 0.453 nan 8.240 nan 0.000 0.498 297 N N -0.481 118.012 118.700 -0.346 0.000 2.815 297 N HA 0.529 5.262 4.740 -0.012 0.000 0.315 297 N C -1.257 173.778 175.510 -0.791 0.000 1.320 297 N CA -0.477 52.257 53.050 -0.526 0.000 0.846 297 N CB 0.259 38.560 38.487 -0.310 0.000 1.344 297 N HN 0.412 nan 8.380 nan 0.000 0.593 298 F N 0.083 119.729 119.950 -0.506 0.000 2.379 298 F HA 0.368 4.887 4.527 -0.015 0.000 0.332 298 F C 1.100 176.830 175.800 -0.117 0.000 1.096 298 F CA -0.188 57.606 58.000 -0.342 0.000 1.105 298 F CB 0.653 39.094 39.000 -0.932 0.000 1.189 298 F HN 0.115 nan 8.300 nan 0.000 0.515 299 H N 1.063 120.611 119.070 0.796 0.000 2.869 299 H HA 0.424 4.972 4.556 -0.013 0.000 0.342 299 H C -0.712 175.009 175.328 0.655 0.000 1.250 299 H CA -0.968 55.488 56.048 0.681 0.000 1.217 299 H CB 1.429 31.430 29.762 0.399 0.000 1.917 299 H HN 0.219 nan 8.280 nan 0.000 0.586 300 L N 2.043 123.609 121.223 0.572 0.000 2.485 300 L HA 0.098 4.431 4.340 -0.012 0.000 0.275 300 L C -1.708 175.317 176.870 0.258 0.000 1.207 300 L CA -1.607 53.380 54.840 0.245 0.000 0.855 300 L CB -0.663 41.429 42.059 0.055 0.000 1.114 300 L HN 0.377 nan 8.230 nan 0.000 0.485 301 P HA 0.023 nan 4.420 nan 0.000 0.235 301 P C -0.086 177.291 177.300 0.127 0.000 1.670 301 P CA 0.597 63.705 63.100 0.014 0.000 1.017 301 P CB -0.039 31.338 31.700 -0.538 0.000 1.945 302 K N -2.926 117.599 120.400 0.208 0.000 3.349 302 K HA -0.051 4.262 4.320 -0.012 0.000 0.210 302 K C 0.683 177.370 176.600 0.144 0.000 0.966 302 K CA 0.173 56.576 56.287 0.193 0.000 0.974 302 K CB -1.140 31.450 32.500 0.149 0.000 1.705 302 K HN 0.338 nan 8.250 nan 0.000 0.723 303 S N 0.866 116.642 115.700 0.127 0.000 2.954 303 S HA -0.070 4.393 4.470 -0.012 0.000 0.255 303 S C 1.073 175.707 174.600 0.056 0.000 1.459 303 S CA 0.512 58.775 58.200 0.106 0.000 1.009 303 S CB 0.227 63.512 63.200 0.140 0.000 0.900 303 S HN 0.299 nan 8.310 nan 0.000 0.544 304 S N -0.379 115.334 115.700 0.022 0.000 2.557 304 S HA 0.236 4.699 4.470 -0.012 0.000 0.223 304 S C 1.124 175.613 174.600 -0.185 0.000 0.969 304 S CA -0.466 57.711 58.200 -0.039 0.000 0.927 304 S CB -0.202 63.056 63.200 0.098 0.000 0.806 304 S HN 0.475 nan 8.310 nan 0.000 0.489 305 L N 1.366 122.492 121.223 -0.162 0.000 2.202 305 L HA 0.171 4.504 4.340 -0.012 0.000 0.205 305 L C 2.200 178.983 176.870 -0.146 0.000 1.083 305 L CA 1.026 55.730 54.840 -0.228 0.000 0.790 305 L CB -1.438 40.318 42.059 -0.506 0.000 0.942 305 L HN 0.344 nan 8.230 nan 0.000 0.452 306 I N -1.755 118.761 120.570 -0.090 0.000 2.248 306 I HA -0.295 3.868 4.170 -0.012 0.000 0.248 306 I C 2.529 178.446 176.117 -0.335 0.000 1.107 306 I CA 1.673 62.885 61.300 -0.146 0.000 1.373 306 I CB -0.993 36.944 38.000 -0.105 0.000 1.055 306 I HN 0.094 nan 8.210 nan 0.000 0.418 307 M N 0.183 119.417 119.600 -0.610 0.000 2.117 307 M HA -0.120 4.352 4.480 -0.012 0.000 0.262 307 M C 2.382 178.377 176.300 -0.509 0.000 1.065 307 M CA 1.799 56.531 55.300 -0.948 0.000 1.114 307 M CB -0.417 31.586 32.600 -0.995 0.000 1.361 307 M HN 0.412 nan 8.290 nan 0.000 0.408 308 L N 0.242 121.239 121.223 -0.377 0.000 1.933 308 L HA -0.251 4.082 4.340 -0.012 0.000 0.220 308 L C 2.367 179.190 176.870 -0.079 0.000 1.078 308 L CA 1.628 56.331 54.840 -0.228 0.000 0.773 308 L CB -0.386 41.552 42.059 -0.202 0.000 0.890 308 L HN 0.055 nan 8.230 nan 0.000 0.434 309 V N -0.404 119.462 119.914 -0.079 0.000 2.250 309 V HA -0.382 3.731 4.120 -0.012 0.000 0.250 309 V C 2.656 178.722 176.094 -0.047 0.000 1.060 309 V CA 2.223 64.496 62.300 -0.045 0.000 1.030 309 V CB -0.970 30.858 31.823 0.008 0.000 0.643 309 V HN 0.528 nan 8.190 nan 0.000 0.445 310 S N -0.395 115.259 115.700 -0.078 0.000 2.392 310 S HA -0.269 4.193 4.470 -0.012 0.000 0.232 310 S C 2.114 176.711 174.600 -0.004 0.000 1.041 310 S CA 1.615 59.795 58.200 -0.032 0.000 1.026 310 S CB -0.517 62.680 63.200 -0.004 0.000 0.845 310 S HN 0.712 nan 8.310 nan 0.000 0.465 311 A N 0.455 123.278 122.820 0.006 0.000 2.015 311 A HA 0.010 4.322 4.320 -0.012 0.000 0.219 311 A C 2.008 179.752 177.584 0.266 0.000 1.163 311 A CA 1.047 53.178 52.037 0.157 0.000 0.646 311 A CB -0.430 18.700 19.000 0.215 0.000 0.806 311 A HN 0.444 nan 8.150 nan 0.000 0.448 312 L N -0.804 120.476 121.223 0.096 0.000 2.023 312 L HA 0.143 4.475 4.340 -0.012 0.000 0.205 312 L C 2.248 179.006 176.870 -0.188 0.000 1.073 312 L CA 2.386 57.076 54.840 -0.250 0.000 0.745 312 L CB -0.594 41.175 42.059 -0.483 0.000 0.900 312 L HN 0.279 nan 8.230 nan 0.000 0.435 313 A N -1.628 121.119 122.820 -0.121 0.000 2.431 313 A HA 0.615 4.928 4.320 -0.012 0.000 0.239 313 A C 0.843 178.394 177.584 -0.056 0.000 1.230 313 A CA 0.348 52.320 52.037 -0.109 0.000 0.928 313 A CB -0.522 18.419 19.000 -0.099 0.000 1.006 313 A HN 0.763 nan 8.150 nan 0.000 0.520 314 G N -0.590 108.198 108.800 -0.021 0.000 2.788 314 G HA2 -0.123 3.830 3.960 -0.012 0.000 0.686 314 G HA3 -0.123 3.830 3.960 -0.012 0.000 0.686 314 G C 0.306 175.219 174.900 0.023 0.000 1.147 314 G CA -0.017 45.085 45.100 0.004 0.000 0.755 314 G HN 0.384 nan 8.290 nan 0.000 0.634 315 R N 0.489 121.014 120.500 0.042 0.000 2.096 315 R HA -0.098 4.235 4.340 -0.012 0.000 0.235 315 R C 2.230 178.538 176.300 0.014 0.000 1.127 315 R CA 2.047 58.185 56.100 0.063 0.000 0.968 315 R CB -0.144 30.178 30.300 0.037 0.000 0.861 315 R HN 0.704 nan 8.270 nan 0.000 0.440 316 E N 0.905 121.105 120.200 0.000 0.000 1.999 316 E HA -0.162 4.180 4.350 -0.012 0.000 0.194 316 E C 1.720 178.329 176.600 0.015 0.000 0.995 316 E CA 1.453 57.852 56.400 -0.001 0.000 0.825 316 E CB -0.758 28.942 29.700 -0.001 0.000 0.777 316 E HN 0.375 nan 8.360 nan 0.000 0.459 317 N N 1.531 120.238 118.700 0.013 0.000 2.064 317 N HA -0.240 4.493 4.740 -0.012 0.000 0.200 317 N C 2.081 177.613 175.510 0.037 0.000 1.028 317 N CA 2.145 55.202 53.050 0.012 0.000 0.880 317 N CB -0.940 37.545 38.487 -0.005 0.000 1.062 317 N HN 0.337 nan 8.380 nan 0.000 0.454 318 I N -0.995 119.609 120.570 0.058 0.000 2.151 318 I HA -0.204 3.959 4.170 -0.012 0.000 0.243 318 I C 2.006 178.279 176.117 0.259 0.000 1.080 318 I CA 1.427 62.822 61.300 0.159 0.000 1.339 318 I CB -0.936 37.145 38.000 0.135 0.000 1.039 318 I HN 0.103 nan 8.210 nan 0.000 0.409 319 L N -0.097 121.178 121.223 0.087 0.000 1.956 319 L HA -0.273 4.060 4.340 -0.012 0.000 0.216 319 L C 2.940 179.854 176.870 0.073 0.000 1.073 319 L CA 1.989 56.837 54.840 0.013 0.000 0.762 319 L CB -0.512 41.532 42.059 -0.025 0.000 0.889 319 L HN 0.260 nan 8.230 nan 0.000 0.433 320 R N -0.098 120.442 120.500 0.068 0.000 2.117 320 R HA -0.173 4.159 4.340 -0.012 0.000 0.243 320 R C 2.107 178.470 176.300 0.104 0.000 1.143 320 R CA 1.652 57.800 56.100 0.079 0.000 0.968 320 R CB -0.627 29.706 30.300 0.054 0.000 0.863 320 R HN 0.455 nan 8.270 nan 0.000 0.444 321 A N -1.197 121.670 122.820 0.078 0.000 1.930 321 A HA -0.142 4.170 4.320 -0.012 0.000 0.217 321 A C 1.889 179.482 177.584 0.015 0.000 1.175 321 A CA 1.243 53.287 52.037 0.013 0.000 0.627 321 A CB -0.680 18.283 19.000 -0.063 0.000 0.815 321 A HN 0.442 nan 8.150 nan 0.000 0.443 322 Y N 0.375 120.671 120.300 -0.006 0.000 2.293 322 Y HA -0.151 4.392 4.550 -0.012 0.000 0.291 322 Y C 2.260 178.246 175.900 0.143 0.000 1.137 322 Y CA 1.766 59.873 58.100 0.012 0.000 1.202 322 Y CB -0.472 37.670 38.460 -0.531 0.000 0.990 322 Y HN 0.450 nan 8.280 nan 0.000 0.537 323 N N -1.679 117.144 118.700 0.206 0.000 2.216 323 N HA -0.191 4.542 4.740 -0.012 0.000 0.183 323 N C 1.806 177.449 175.510 0.222 0.000 1.017 323 N CA 0.959 54.139 53.050 0.216 0.000 0.861 323 N CB -0.218 38.366 38.487 0.163 0.000 0.986 323 N HN 0.292 nan 8.380 nan 0.000 0.428 324 H N 0.581 119.721 119.070 0.116 0.000 2.512 324 H HA 0.230 4.778 4.556 -0.013 0.000 0.279 324 H C 1.694 177.124 175.328 0.170 0.000 0.999 324 H CA 1.091 57.209 56.048 0.116 0.000 1.283 324 H CB 0.150 29.962 29.762 0.083 0.000 1.421 324 H HN 0.211 nan 8.280 nan 0.000 0.554 325 A N 0.584 123.596 122.820 0.321 0.000 1.897 325 A HA -0.050 4.262 4.320 -0.012 0.000 0.215 325 A C 2.758 180.605 177.584 0.438 0.000 1.181 325 A CA 1.350 53.551 52.037 0.273 0.000 0.620 325 A CB -0.760 18.102 19.000 -0.229 0.000 0.821 325 A HN 0.261 nan 8.150 nan 0.000 0.443 326 V N 0.004 120.147 119.914 0.383 0.000 2.358 326 V HA -0.258 3.855 4.120 -0.012 0.000 0.246 326 V C 2.437 178.585 176.094 0.091 0.000 1.047 326 V CA 2.229 64.635 62.300 0.177 0.000 1.035 326 V CB -0.798 31.068 31.823 0.073 0.000 0.658 326 V HN 0.741 nan 8.190 nan 0.000 0.452 327 E N 0.542 120.778 120.200 0.060 0.000 2.013 327 E HA -0.249 4.094 4.350 -0.012 0.000 0.202 327 E C 1.549 178.107 176.600 -0.070 0.000 1.018 327 E CA 1.556 57.937 56.400 -0.033 0.000 0.834 327 E CB -0.087 29.548 29.700 -0.107 0.000 0.770 327 E HN 0.525 nan 8.360 nan 0.000 0.459 328 E N 1.288 121.415 120.200 -0.123 0.000 2.357 328 E HA -0.063 4.280 4.350 -0.012 0.000 0.194 328 E C -0.719 175.823 176.600 -0.097 0.000 1.177 328 E CA 0.242 56.565 56.400 -0.128 0.000 0.998 328 E CB -0.629 28.981 29.700 -0.150 0.000 1.106 328 E HN 0.356 nan 8.360 nan 0.000 0.470 329 E N 0.375 120.565 120.200 -0.016 0.000 2.173 329 E HA -0.263 4.080 4.350 -0.012 0.000 0.160 329 E C -0.727 175.870 176.600 -0.006 0.000 1.581 329 E CA 0.521 56.925 56.400 0.007 0.000 0.618 329 E CB -1.443 28.238 29.700 -0.032 0.000 1.049 329 E HN 0.374 nan 8.360 nan 0.000 0.311 330 Y N 0.281 120.593 120.300 0.020 0.000 2.307 330 Y HA 0.194 4.736 4.550 -0.014 0.000 0.324 330 Y C 1.350 177.266 175.900 0.026 0.000 1.238 330 Y CA -0.518 57.528 58.100 -0.090 0.000 1.280 330 Y CB 0.896 39.109 38.460 -0.412 0.000 1.248 330 Y HN 0.081 nan 8.280 nan 0.000 0.508 331 R N 3.073 123.666 120.500 0.154 0.000 2.267 331 R HA 0.247 4.580 4.340 -0.012 0.000 0.319 331 R C -1.408 175.017 176.300 0.208 0.000 1.067 331 R CA -0.361 55.862 56.100 0.206 0.000 0.936 331 R CB 0.316 30.710 30.300 0.156 0.000 1.006 331 R HN 0.360 nan 8.270 nan 0.000 0.452 332 F N 2.639 122.618 119.950 0.049 0.000 2.378 332 F HA 0.365 4.884 4.527 -0.013 0.000 0.325 332 F C 0.964 176.970 175.800 0.343 0.000 1.097 332 F CA -0.424 57.676 58.000 0.166 0.000 1.079 332 F CB 0.271 39.372 39.000 0.168 0.000 1.240 332 F HN 0.475 nan 8.300 nan 0.000 0.519 333 F N -0.091 120.021 119.950 0.271 0.000 2.183 333 F HA -0.377 4.142 4.527 -0.012 0.000 0.318 333 F C 1.831 177.643 175.800 0.021 0.000 0.580 333 F CA 0.711 58.796 58.000 0.142 0.000 0.912 333 F CB -1.481 37.619 39.000 0.167 0.000 4.135 333 F HN 0.335 nan 8.300 nan 0.000 0.137 334 S N -0.159 115.418 115.700 -0.204 0.000 2.387 334 S HA -0.150 4.313 4.470 -0.012 0.000 0.230 334 S C 1.159 175.362 174.600 -0.661 0.000 1.035 334 S CA 2.196 60.017 58.200 -0.631 0.000 1.014 334 S CB -0.302 62.344 63.200 -0.924 0.000 0.836 334 S HN 0.390 nan 8.310 nan 0.000 0.466 335 F N -0.197 119.832 119.950 0.132 0.000 2.871 335 F HA 0.380 4.912 4.527 0.009 0.000 0.344 335 F C 1.619 177.476 175.800 0.095 0.000 1.078 335 F CA -0.750 57.305 58.000 0.092 0.000 1.149 335 F CB -0.792 38.251 39.000 0.071 0.000 1.087 335 F HN 0.120 nan 8.300 nan 0.000 0.557 336 G N 0.427 109.395 108.800 0.279 0.000 2.335 336 G HA2 -0.008 3.945 3.960 -0.012 0.000 0.285 336 G HA3 -0.008 3.945 3.960 -0.012 0.000 0.285 336 G C -0.076 174.967 174.900 0.238 0.000 1.448 336 G CA -0.253 44.996 45.100 0.247 0.000 1.070 336 G HN 0.026 nan 8.290 nan 0.000 0.564 337 D N -0.035 120.545 120.400 0.301 0.000 2.329 337 D HA 0.480 5.113 4.640 -0.012 0.000 0.246 337 D C 0.544 177.140 176.300 0.493 0.000 1.111 337 D CA 0.203 54.450 54.000 0.412 0.000 0.941 337 D CB 1.397 42.514 40.800 0.528 0.000 1.169 337 D HN 0.469 nan 8.370 nan 0.000 0.441 338 A N 1.029 124.045 122.820 0.326 0.000 2.293 338 A HA 0.574 4.887 4.320 -0.012 0.000 0.302 338 A C -0.214 177.245 177.584 -0.208 0.000 1.119 338 A CA -0.512 51.542 52.037 0.028 0.000 0.823 338 A CB 0.925 19.935 19.000 0.016 0.000 1.097 338 A HN 0.621 nan 8.150 nan 0.000 0.491 339 M N 1.597 120.914 119.600 -0.472 0.000 2.716 339 M HA 0.858 5.331 4.480 -0.012 0.000 0.307 339 M C -1.594 174.519 176.300 -0.311 0.000 1.223 339 M CA -0.835 54.135 55.300 -0.549 0.000 0.871 339 M CB 1.888 33.920 32.600 -0.948 0.000 1.739 339 M HN 0.785 nan 8.290 nan 0.000 0.475 340 L N 2.448 123.501 121.223 -0.284 0.000 2.540 340 L HA 0.667 5.000 4.340 -0.012 0.000 0.256 340 L C -1.813 174.920 176.870 -0.228 0.000 1.001 340 L CA -0.770 53.936 54.840 -0.224 0.000 0.843 340 L CB 2.154 44.073 42.059 -0.234 0.000 1.436 340 L HN 0.732 nan 8.230 nan 0.000 0.410 341 I N 0.000 120.450 120.570 -0.200 0.000 2.984 341 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 341 I CA 0.000 61.194 61.300 -0.178 0.000 1.566 341 I CB 0.000 37.887 38.000 -0.188 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494