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 1lwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSISLRVAL NDGNFIPVLG FGTTVPXXXA KDEVIKATKI AIDNGFRHFD DATA SEQUENCE SAYLYEVEEE VGQAIRSKIE DGTVKREDIF YTSKLWSTFH RPELVRTCLE DATA SEQUENCE KTLKSTQLDY VDLYIIHFPM ALQPGDIFFP RDEHGKLLFE TVDICDTWEA DATA SEQUENCE MEKCKDAGLA KSIGVSNFNC RQLERILNKP GLKYKPVCNQ VECHLYLNQS DATA SEQUENCE KMLDYCKSKD IILVSYCTLG SXXXKTWVDQ KSPVLLDDPV LCAIAKKYKQ DATA SEQUENCE TPALVALRYQ LQRGVVPLIR SFNAKRIKEL TQVFEFQLAS EDMKALDGLN DATA SEQUENCE RNFRYNNAKY F 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 D N 1.102 121.471 120.400 -0.053 0.000 2.962 2 D HA -0.205 4.435 4.640 0.001 0.000 0.246 2 D C 0.637 176.882 176.300 -0.091 0.000 0.677 2 D CA 2.571 56.536 54.000 -0.058 0.000 1.862 2 D CB -0.965 39.808 40.800 -0.045 0.000 1.295 2 D HN 0.628 nan 8.370 nan 0.000 0.661 3 S N 0.827 116.463 115.700 -0.108 0.000 2.425 3 S HA 0.008 4.479 4.470 0.001 0.000 0.225 3 S C 2.275 176.765 174.600 -0.184 0.000 1.024 3 S CA 1.060 59.140 58.200 -0.200 0.000 0.951 3 S CB -0.632 62.395 63.200 -0.287 0.000 0.796 3 S HN 0.728 nan 8.310 nan 0.000 0.498 4 I N 1.273 121.797 120.570 -0.076 0.000 3.444 4 I HA 0.157 4.328 4.170 0.001 0.000 0.287 4 I C 1.435 177.491 176.117 -0.103 0.000 1.302 4 I CA 0.713 61.986 61.300 -0.044 0.000 1.368 4 I CB -0.347 37.538 38.000 -0.192 0.000 1.048 4 I HN 0.371 nan 8.210 nan 0.000 0.487 5 S N 0.098 115.741 115.700 -0.096 0.000 2.578 5 S HA 0.421 4.891 4.470 0.001 0.000 0.231 5 S C 0.403 174.981 174.600 -0.038 0.000 0.994 5 S CA -0.618 57.553 58.200 -0.049 0.000 0.956 5 S CB -0.338 62.844 63.200 -0.030 0.000 0.870 5 S HN 0.348 nan 8.310 nan 0.000 0.494 6 L N 2.406 123.584 121.223 -0.074 0.000 2.395 6 L HA 0.450 4.791 4.340 0.001 0.000 0.269 6 L C 0.693 177.540 176.870 -0.038 0.000 1.133 6 L CA -0.539 54.251 54.840 -0.083 0.000 0.812 6 L CB 0.643 42.609 42.059 -0.154 0.000 1.125 6 L HN 0.157 nan 8.230 nan 0.000 0.452 7 R N 1.442 121.936 120.500 -0.009 0.000 2.598 7 R HA 0.622 4.963 4.340 0.001 0.000 0.279 7 R C -0.838 175.557 176.300 0.159 0.000 0.984 7 R CA -0.759 55.383 56.100 0.069 0.000 0.999 7 R CB 2.021 32.395 30.300 0.123 0.000 1.114 7 R HN 0.484 nan 8.270 nan 0.000 0.493 8 V N -1.361 118.643 119.914 0.150 0.000 2.715 8 V HA 0.788 4.908 4.120 0.001 0.000 0.310 8 V C 0.101 176.184 176.094 -0.018 0.000 1.054 8 V CA -1.112 61.251 62.300 0.105 0.000 0.928 8 V CB 1.643 33.470 31.823 0.007 0.000 1.007 8 V HN 0.896 nan 8.190 nan 0.000 0.437 9 A N 3.836 126.507 122.820 -0.249 0.000 2.407 9 A HA 0.700 5.020 4.320 0.001 0.000 0.248 9 A C -0.517 176.788 177.584 -0.464 0.000 1.082 9 A CA -0.236 51.310 52.037 -0.817 0.000 0.785 9 A CB 0.251 18.808 19.000 -0.739 0.000 1.020 9 A HN 0.887 nan 8.150 nan 0.000 0.489 10 L N 1.325 122.255 121.223 -0.488 0.000 2.334 10 L HA 0.323 4.663 4.340 0.001 0.000 0.273 10 L C 1.537 178.284 176.870 -0.205 0.000 1.013 10 L CA -0.164 54.532 54.840 -0.241 0.000 0.816 10 L CB 1.472 43.445 42.059 -0.143 0.000 1.278 10 L HN 0.879 nan 8.230 nan 0.000 0.431 11 N N 0.050 118.680 118.700 -0.116 0.000 2.626 11 N HA -0.116 4.624 4.740 0.001 0.000 0.193 11 N C -0.291 175.197 175.510 -0.038 0.000 1.213 11 N CA 0.621 53.626 53.050 -0.076 0.000 0.914 11 N CB 0.095 38.554 38.487 -0.045 0.000 0.994 11 N HN 0.690 nan 8.380 nan 0.000 0.447 12 D N -1.764 118.608 120.400 -0.047 0.000 2.469 12 D HA 0.162 4.802 4.640 0.001 0.000 0.215 12 D C 1.173 177.461 176.300 -0.020 0.000 1.154 12 D CA 0.186 54.177 54.000 -0.015 0.000 0.832 12 D CB 0.108 40.890 40.800 -0.030 0.000 1.008 12 D HN 0.277 nan 8.370 nan 0.000 0.506 13 G N 0.139 108.906 108.800 -0.054 0.000 2.213 13 G HA2 -0.250 3.711 3.960 0.001 0.000 0.226 13 G HA3 -0.250 3.711 3.960 0.001 0.000 0.226 13 G C 0.180 175.101 174.900 0.036 0.000 0.992 13 G CA -0.229 44.867 45.100 -0.006 0.000 0.632 13 G HN 0.384 nan 8.290 nan 0.000 0.511 14 N N -0.204 118.491 118.700 -0.007 0.000 2.434 14 N HA 0.726 5.466 4.740 0.001 0.000 0.266 14 N C -0.897 174.604 175.510 -0.014 0.000 1.223 14 N CA 0.266 53.387 53.050 0.120 0.000 0.972 14 N CB 0.680 39.247 38.487 0.134 0.000 1.207 14 N HN 0.068 nan 8.380 nan 0.000 0.525 15 F N 0.250 120.241 119.950 0.068 0.000 2.563 15 F HA 0.540 5.068 4.527 0.001 0.000 0.316 15 F C 0.124 175.892 175.800 -0.055 0.000 1.076 15 F CA -0.751 57.251 58.000 0.003 0.000 0.921 15 F CB 1.660 40.659 39.000 -0.003 0.000 1.209 15 F HN 0.155 nan 8.300 nan 0.000 0.462 16 I N 4.118 124.634 120.570 -0.090 0.000 2.465 16 I HA 0.498 4.668 4.170 0.001 0.000 0.291 16 I C -2.637 173.303 176.117 -0.296 0.000 1.014 16 I CA -2.733 58.241 61.300 -0.544 0.000 1.093 16 I CB 2.403 39.919 38.000 -0.807 0.000 1.267 16 I HN 0.270 nan 8.210 nan 0.000 0.431 17 P HA -0.051 nan 4.420 nan 0.000 0.265 17 P C 0.566 177.883 177.300 0.029 0.000 1.193 17 P CA 0.152 63.223 63.100 -0.049 0.000 0.765 17 P CB 0.837 32.557 31.700 0.033 0.000 0.823 18 V N 3.784 123.730 119.914 0.053 0.000 2.913 18 V HA -0.080 4.040 4.120 0.001 0.000 0.260 18 V C 0.675 176.837 176.094 0.113 0.000 1.098 18 V CA 1.529 63.884 62.300 0.092 0.000 1.121 18 V CB -0.520 31.383 31.823 0.133 0.000 0.714 18 V HN 0.314 nan 8.190 nan 0.000 0.487 19 L N -0.173 121.117 121.223 0.113 0.000 2.409 19 L HA 0.802 5.142 4.340 0.001 0.000 0.272 19 L C 0.110 177.035 176.870 0.092 0.000 0.980 19 L CA 0.197 55.094 54.840 0.095 0.000 0.826 19 L CB 1.278 43.384 42.059 0.078 0.000 1.268 19 L HN 0.012 nan 8.230 nan 0.000 0.407 20 G N 2.736 111.459 108.800 -0.128 0.000 2.434 20 G HA2 0.526 4.487 3.960 0.001 0.000 0.330 20 G HA3 0.526 4.487 3.960 0.001 0.000 0.330 20 G C -1.770 173.049 174.900 -0.134 0.000 1.155 20 G CA -0.386 44.403 45.100 -0.519 0.000 0.917 20 G HN 0.459 nan 8.290 nan 0.000 0.493 21 F N 1.116 120.837 119.950 -0.382 0.000 2.477 21 F HA 0.618 5.145 4.527 0.001 0.000 0.335 21 F C 0.548 176.279 175.800 -0.114 0.000 1.130 21 F CA -0.778 57.024 58.000 -0.331 0.000 0.948 21 F CB 1.591 40.255 39.000 -0.560 0.000 1.154 21 F HN 0.669 nan 8.300 nan 0.000 0.439 22 G N 2.324 110.828 108.800 -0.494 0.000 2.503 22 G HA2 0.444 4.404 3.960 0.001 0.000 0.257 22 G HA3 0.444 4.404 3.960 0.001 0.000 0.257 22 G C -0.593 174.183 174.900 -0.208 0.000 1.214 22 G CA -0.288 44.652 45.100 -0.267 0.000 0.839 22 G HN 0.762 nan 8.290 nan 0.000 0.559 23 T N -1.553 113.042 114.554 0.069 0.000 3.150 23 T HA 0.577 4.927 4.350 0.001 0.000 0.383 23 T C -0.394 174.365 174.700 0.099 0.000 1.313 23 T CA -0.650 61.579 62.100 0.216 0.000 1.235 23 T CB 0.883 69.967 68.868 0.361 0.000 1.088 23 T HN 0.340 nan 8.240 nan 0.000 0.556 24 T N 3.052 117.567 114.554 -0.064 0.000 3.050 24 T HA 0.335 4.686 4.350 0.001 0.000 0.310 24 T C 1.468 176.069 174.700 -0.165 0.000 0.978 24 T CA -0.614 61.327 62.100 -0.265 0.000 1.013 24 T CB 1.536 70.061 68.868 -0.572 0.000 1.000 24 T HN 0.318 nan 8.240 nan 0.000 0.447 25 V N 4.392 124.311 119.914 0.007 0.000 2.238 25 V HA -0.164 3.957 4.120 0.001 0.000 0.253 25 V C -1.139 174.879 176.094 -0.128 0.000 1.050 25 V CA 1.500 63.868 62.300 0.114 0.000 1.045 25 V CB -1.775 30.118 31.823 0.117 0.000 0.670 25 V HN 0.612 nan 8.190 nan 0.000 0.469 31 K N 0.983 121.417 120.400 0.057 0.000 2.127 31 K HA -0.264 4.056 4.320 0.001 0.000 0.208 31 K C 1.373 177.983 176.600 0.017 0.000 1.047 31 K CA 2.239 58.557 56.287 0.052 0.000 0.927 31 K CB -0.045 32.480 32.500 0.041 0.000 0.716 31 K HN 0.859 nan 8.250 nan 0.000 0.450 32 D N 0.788 121.191 120.400 0.005 0.000 2.228 32 D HA -0.221 4.420 4.640 0.001 0.000 0.203 32 D C 1.770 178.037 176.300 -0.055 0.000 0.988 32 D CA 1.348 55.336 54.000 -0.020 0.000 0.864 32 D CB 0.100 40.893 40.800 -0.011 0.000 0.928 32 D HN 0.295 nan 8.370 nan 0.000 0.469 33 E N -1.021 119.142 120.200 -0.060 0.000 2.358 33 E HA -0.061 4.289 4.350 0.001 0.000 0.195 33 E C 1.853 178.230 176.600 -0.371 0.000 1.010 33 E CA 0.245 56.550 56.400 -0.158 0.000 0.856 33 E CB 0.268 29.921 29.700 -0.078 0.000 0.795 33 E HN 0.179 nan 8.360 nan 0.000 0.504 34 V N 1.999 121.760 119.914 -0.255 0.000 2.261 34 V HA -0.254 3.867 4.120 0.001 0.000 0.246 34 V C 2.392 178.368 176.094 -0.195 0.000 1.047 34 V CA 1.653 63.794 62.300 -0.264 0.000 1.015 34 V CB -0.548 31.277 31.823 0.005 0.000 0.642 34 V HN 0.514 nan 8.190 nan 0.000 0.446 35 I N 0.054 120.549 120.570 -0.125 0.000 2.264 35 I HA -0.208 3.963 4.170 0.001 0.000 0.248 35 I C 2.341 178.374 176.117 -0.140 0.000 1.111 35 I CA 1.977 63.209 61.300 -0.113 0.000 1.382 35 I CB -0.659 37.291 38.000 -0.084 0.000 1.060 35 I HN 0.271 nan 8.210 nan 0.000 0.418 36 K N 1.235 121.541 120.400 -0.156 0.000 2.155 36 K HA 0.046 4.367 4.320 0.001 0.000 0.203 36 K C 2.125 178.625 176.600 -0.168 0.000 1.052 36 K CA 1.214 57.416 56.287 -0.141 0.000 0.948 36 K CB -0.265 32.165 32.500 -0.117 0.000 0.728 36 K HN 0.498 nan 8.250 nan 0.000 0.448 37 A N 0.599 123.265 122.820 -0.258 0.000 1.897 37 A HA -0.081 4.239 4.320 0.001 0.000 0.215 37 A C 2.256 179.734 177.584 -0.177 0.000 1.181 37 A CA 1.749 53.656 52.037 -0.218 0.000 0.620 37 A CB -0.751 17.981 19.000 -0.446 0.000 0.821 37 A HN 0.240 nan 8.150 nan 0.000 0.443 38 T N 0.317 114.779 114.554 -0.154 0.000 2.720 38 T HA -0.150 4.201 4.350 0.001 0.000 0.268 38 T C 1.920 176.463 174.700 -0.262 0.000 1.037 38 T CA 1.730 63.694 62.100 -0.228 0.000 1.144 38 T CB -0.197 68.537 68.868 -0.223 0.000 0.864 38 T HN 0.497 nan 8.240 nan 0.000 0.444 39 K N 0.502 120.789 120.400 -0.188 0.000 2.026 39 K HA 0.030 4.350 4.320 0.001 0.000 0.208 39 K C 2.273 178.819 176.600 -0.091 0.000 1.048 39 K CA 1.151 57.358 56.287 -0.134 0.000 0.929 39 K CB -0.337 32.100 32.500 -0.104 0.000 0.713 39 K HN 0.341 nan 8.250 nan 0.000 0.439 40 I N 0.968 121.483 120.570 -0.092 0.000 2.315 40 I HA -0.261 3.909 4.170 0.001 0.000 0.248 40 I C 2.522 178.616 176.117 -0.037 0.000 1.117 40 I CA 0.935 62.207 61.300 -0.048 0.000 1.404 40 I CB -0.367 37.612 38.000 -0.036 0.000 1.071 40 I HN 0.142 nan 8.210 nan 0.000 0.419 41 A N 1.242 123.968 122.820 -0.156 0.000 1.877 41 A HA -0.182 4.139 4.320 0.001 0.000 0.216 41 A C 2.300 179.980 177.584 0.160 0.000 1.186 41 A CA 1.527 53.453 52.037 -0.186 0.000 0.620 41 A CB -0.836 17.577 19.000 -0.978 0.000 0.822 41 A HN 0.360 nan 8.150 nan 0.000 0.443 42 I N -0.038 120.611 120.570 0.133 0.000 2.208 42 I HA -0.250 3.920 4.170 0.001 0.000 0.245 42 I C 1.669 177.862 176.117 0.127 0.000 1.097 42 I CA 1.535 62.956 61.300 0.203 0.000 1.363 42 I CB -0.518 37.517 38.000 0.058 0.000 1.051 42 I HN 0.266 nan 8.210 nan 0.000 0.413 43 D N 0.695 121.136 120.400 0.067 0.000 2.263 43 D HA -0.134 4.506 4.640 0.001 0.000 0.208 43 D C 1.534 177.875 176.300 0.069 0.000 0.971 43 D CA 0.984 55.015 54.000 0.051 0.000 0.867 43 D CB -0.346 40.469 40.800 0.026 0.000 0.929 43 D HN 0.413 nan 8.370 nan 0.000 0.492 44 N N -0.531 118.236 118.700 0.111 0.000 2.336 44 N HA 0.067 4.808 4.740 0.001 0.000 0.189 44 N C 1.152 176.699 175.510 0.061 0.000 1.113 44 N CA 0.616 53.734 53.050 0.113 0.000 0.858 44 N CB 1.542 40.138 38.487 0.181 0.000 0.970 44 N HN 0.217 nan 8.380 nan 0.000 0.471 45 G N 0.586 109.426 108.800 0.065 0.000 2.211 45 G HA2 -0.210 3.750 3.960 0.001 0.000 0.201 45 G HA3 -0.210 3.750 3.960 0.001 0.000 0.201 45 G C -0.139 174.720 174.900 -0.069 0.000 0.997 45 G CA -0.636 44.447 45.100 -0.028 0.000 0.652 45 G HN 0.182 nan 8.290 nan 0.000 0.500 46 F N 1.415 121.396 119.950 0.052 0.000 2.467 46 F HA 0.594 5.121 4.527 0.001 0.000 0.362 46 F C 1.598 177.446 175.800 0.080 0.000 1.090 46 F CA -0.101 57.894 58.000 -0.008 0.000 1.202 46 F CB 0.962 39.875 39.000 -0.146 0.000 1.113 46 F HN -0.124 nan 8.300 nan 0.000 0.541 47 R N 1.462 122.061 120.500 0.164 0.000 2.549 47 R HA 0.078 4.419 4.340 0.001 0.000 0.344 47 R C -0.680 175.773 176.300 0.256 0.000 0.979 47 R CA -0.151 56.116 56.100 0.279 0.000 1.140 47 R CB -0.125 30.299 30.300 0.206 0.000 1.377 47 R HN 0.710 nan 8.270 nan 0.000 0.541 48 H N -0.312 118.645 119.070 -0.187 0.000 2.860 48 H HA 0.404 4.961 4.556 0.001 0.000 0.312 48 H C -1.330 173.764 175.328 -0.391 0.000 0.995 48 H CA -0.526 55.484 56.048 -0.063 0.000 1.311 48 H CB 0.513 30.254 29.762 -0.036 0.000 1.478 48 H HN -0.213 nan 8.280 nan 0.000 0.508 49 F N 3.024 123.319 119.950 0.575 0.000 2.458 49 F HA 0.193 4.720 4.527 0.001 0.000 0.336 49 F C -0.070 175.894 175.800 0.273 0.000 1.114 49 F CA -0.816 57.431 58.000 0.412 0.000 0.987 49 F CB 1.785 41.033 39.000 0.413 0.000 1.130 49 F HN 0.568 nan 8.300 nan 0.000 0.458 50 D N 1.758 122.313 120.400 0.259 0.000 2.425 50 D HA 0.531 5.172 4.640 0.001 0.000 0.240 50 D C -0.732 175.640 176.300 0.121 0.000 1.080 50 D CA 0.076 54.138 54.000 0.102 0.000 0.836 50 D CB 1.347 42.182 40.800 0.059 0.000 1.125 50 D HN 0.434 nan 8.370 nan 0.000 0.525 51 S N 2.123 117.789 115.700 -0.056 0.000 2.911 51 S HA 0.989 5.459 4.470 0.001 0.000 0.319 51 S C -1.650 172.701 174.600 -0.415 0.000 1.154 51 S CA -0.180 58.023 58.200 0.004 0.000 0.857 51 S CB 1.222 64.533 63.200 0.186 0.000 1.279 51 S HN 0.757 nan 8.310 nan 0.000 0.593 52 A N -0.119 122.336 122.820 -0.608 0.000 2.597 52 A HA 0.540 4.860 4.320 0.001 0.000 0.292 52 A C -0.499 176.896 177.584 -0.315 0.000 1.057 52 A CA -0.447 51.199 52.037 -0.651 0.000 0.674 52 A CB -0.323 17.910 19.000 -1.279 0.000 1.278 52 A HN 0.961 nan 8.150 nan 0.000 0.416 53 Y N 1.199 121.386 120.300 -0.189 0.000 2.081 53 Y HA -0.236 4.315 4.550 0.001 0.000 0.280 53 Y C 1.994 177.796 175.900 -0.162 0.000 1.163 53 Y CA 3.107 61.177 58.100 -0.050 0.000 1.135 53 Y CB -0.128 38.373 38.460 0.068 0.000 0.970 53 Y HN 0.721 nan 8.280 nan 0.000 0.498 54 L N -0.559 120.491 121.223 -0.289 0.000 2.043 54 L HA -0.307 4.034 4.340 0.001 0.000 0.212 54 L C 2.083 178.732 176.870 -0.370 0.000 1.075 54 L CA 1.910 56.274 54.840 -0.794 0.000 0.752 54 L CB -1.174 40.463 42.059 -0.704 0.000 0.891 54 L HN 0.300 nan 8.230 nan 0.000 0.432 55 Y N 0.697 120.861 120.300 -0.226 0.000 2.384 55 Y HA -0.167 4.384 4.550 0.001 0.000 0.289 55 Y C 1.443 177.296 175.900 -0.079 0.000 1.152 55 Y CA 0.525 58.556 58.100 -0.116 0.000 1.258 55 Y CB -1.031 37.409 38.460 -0.034 0.000 0.979 55 Y HN 0.424 nan 8.280 nan 0.000 0.549 56 E N -1.286 118.942 120.200 0.047 0.000 2.476 56 E HA -0.177 4.173 4.350 0.001 0.000 0.251 56 E C -0.021 176.621 176.600 0.070 0.000 1.130 56 E CA 0.535 56.959 56.400 0.040 0.000 0.736 56 E CB -1.760 27.991 29.700 0.085 0.000 1.298 56 E HN 0.270 nan 8.360 nan 0.000 0.400 57 V N -1.059 118.917 119.914 0.103 0.000 3.415 57 V HA 0.021 4.142 4.120 0.001 0.000 0.315 57 V C 1.554 177.716 176.094 0.113 0.000 1.516 57 V CA 0.063 62.431 62.300 0.112 0.000 1.122 57 V CB 0.582 32.499 31.823 0.157 0.000 0.988 57 V HN 0.160 nan 8.190 nan 0.000 0.474 58 E N 1.081 121.341 120.200 0.100 0.000 2.153 58 E HA -0.258 4.092 4.350 0.001 0.000 0.194 58 E C 1.963 178.575 176.600 0.019 0.000 0.988 58 E CA 1.552 58.016 56.400 0.107 0.000 0.811 58 E CB 0.269 30.042 29.700 0.122 0.000 0.746 58 E HN 0.796 nan 8.360 nan 0.000 0.466 59 E N 1.470 121.673 120.200 0.004 0.000 2.017 59 E HA -0.258 4.092 4.350 0.001 0.000 0.193 59 E C 1.691 178.274 176.600 -0.028 0.000 0.997 59 E CA 1.436 57.822 56.400 -0.024 0.000 0.804 59 E CB 0.072 29.763 29.700 -0.015 0.000 0.757 59 E HN 0.054 nan 8.360 nan 0.000 0.448 60 E N 0.205 120.403 120.200 -0.004 0.000 2.118 60 E HA -0.164 4.186 4.350 0.001 0.000 0.195 60 E C 2.078 178.664 176.600 -0.023 0.000 0.992 60 E CA 1.353 57.747 56.400 -0.011 0.000 0.804 60 E CB -0.165 29.542 29.700 0.010 0.000 0.741 60 E HN 0.210 nan 8.360 nan 0.000 0.458 61 V N 0.026 119.945 119.914 0.007 0.000 2.548 61 V HA -0.107 4.014 4.120 0.001 0.000 0.249 61 V C 2.187 178.216 176.094 -0.109 0.000 1.055 61 V CA 1.752 64.050 62.300 -0.002 0.000 1.065 61 V CB -0.926 30.988 31.823 0.151 0.000 0.681 61 V HN 0.404 nan 8.190 nan 0.000 0.462 62 G N -0.538 108.180 108.800 -0.136 0.000 2.402 62 G HA2 -0.330 3.631 3.960 0.001 0.000 0.216 62 G HA3 -0.330 3.631 3.960 0.001 0.000 0.216 62 G C 1.518 176.327 174.900 -0.151 0.000 1.162 62 G CA 1.033 46.016 45.100 -0.196 0.000 0.777 62 G HN 0.491 nan 8.290 nan 0.000 0.539 63 Q N 0.880 120.613 119.800 -0.111 0.000 2.084 63 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 63 Q C 2.635 178.570 176.000 -0.108 0.000 0.978 63 Q CA 2.069 57.815 55.803 -0.095 0.000 0.844 63 Q CB -0.650 28.045 28.738 -0.071 0.000 0.898 63 Q HN 0.365 nan 8.270 nan 0.000 0.426 64 A N 0.157 122.903 122.820 -0.123 0.000 1.877 64 A HA -0.138 4.183 4.320 0.001 0.000 0.216 64 A C 2.172 179.646 177.584 -0.183 0.000 1.186 64 A CA 1.507 53.455 52.037 -0.149 0.000 0.620 64 A CB -0.739 18.160 19.000 -0.168 0.000 0.822 64 A HN 0.482 nan 8.150 nan 0.000 0.443 65 I N -0.805 119.635 120.570 -0.217 0.000 2.142 65 I HA -0.257 3.913 4.170 0.001 0.000 0.240 65 I C 2.685 178.713 176.117 -0.148 0.000 1.078 65 I CA 1.348 62.514 61.300 -0.224 0.000 1.343 65 I CB -0.350 37.506 38.000 -0.240 0.000 1.046 65 I HN 0.295 nan 8.210 nan 0.000 0.405 66 R N 0.273 120.691 120.500 -0.135 0.000 2.193 66 R HA -0.083 4.258 4.340 0.001 0.000 0.229 66 R C 2.368 178.619 176.300 -0.081 0.000 1.110 66 R CA 1.211 57.250 56.100 -0.102 0.000 0.988 66 R CB -0.389 29.849 30.300 -0.102 0.000 0.871 66 R HN 0.328 nan 8.270 nan 0.000 0.458 67 S N 0.961 116.610 115.700 -0.085 0.000 2.383 67 S HA -0.058 4.412 4.470 0.001 0.000 0.227 67 S C 1.626 176.190 174.600 -0.060 0.000 1.026 67 S CA 1.088 59.247 58.200 -0.068 0.000 0.981 67 S CB 0.066 63.222 63.200 -0.072 0.000 0.818 67 S HN 0.226 nan 8.310 nan 0.000 0.472 68 K N 1.100 121.459 120.400 -0.070 0.000 2.296 68 K HA 0.230 4.550 4.320 0.001 0.000 0.200 68 K C 1.763 178.341 176.600 -0.037 0.000 1.048 68 K CA 0.406 56.663 56.287 -0.051 0.000 0.966 68 K CB -0.382 32.084 32.500 -0.057 0.000 0.754 68 K HN 0.403 nan 8.250 nan 0.000 0.466 69 I N 1.096 121.639 120.570 -0.044 0.000 2.193 69 I HA -0.205 3.965 4.170 0.001 0.000 0.240 69 I C 2.169 178.269 176.117 -0.027 0.000 1.084 69 I CA 1.078 62.359 61.300 -0.032 0.000 1.365 69 I CB -0.131 37.845 38.000 -0.040 0.000 1.064 69 I HN 0.196 nan 8.210 nan 0.000 0.410 70 E N 0.889 121.068 120.200 -0.034 0.000 2.070 70 E HA -0.291 4.059 4.350 0.001 0.000 0.197 70 E C 1.325 177.911 176.600 -0.023 0.000 1.004 70 E CA 1.714 58.096 56.400 -0.029 0.000 0.805 70 E CB -0.207 29.473 29.700 -0.033 0.000 0.744 70 E HN 0.560 nan 8.360 nan 0.000 0.451 71 D N -0.691 119.694 120.400 -0.025 0.000 2.352 71 D HA -0.014 4.626 4.640 0.001 0.000 0.232 71 D C 1.119 177.411 176.300 -0.014 0.000 1.055 71 D CA 0.806 54.795 54.000 -0.019 0.000 0.891 71 D CB -0.093 40.694 40.800 -0.021 0.000 0.897 71 D HN 0.251 nan 8.370 nan 0.000 0.529 72 G N -0.317 108.475 108.800 -0.013 0.000 2.166 72 G HA2 -0.381 3.580 3.960 0.001 0.000 0.260 72 G HA3 -0.381 3.580 3.960 0.001 0.000 0.260 72 G C 1.100 175.999 174.900 -0.002 0.000 0.986 72 G CA 0.927 46.023 45.100 -0.007 0.000 0.683 72 G HN 0.403 nan 8.290 nan 0.000 0.527 73 T N -1.312 113.241 114.554 -0.003 0.000 2.867 73 T HA 0.279 4.630 4.350 0.001 0.000 0.268 73 T C 0.967 175.676 174.700 0.015 0.000 1.057 73 T CA 1.514 63.617 62.100 0.005 0.000 1.136 73 T CB 0.299 69.168 68.868 0.003 0.000 0.874 73 T HN 0.528 nan 8.240 nan 0.000 0.466 74 V N 0.155 120.077 119.914 0.013 0.000 3.147 74 V HA 0.430 4.550 4.120 0.001 0.000 0.306 74 V C -1.384 174.721 176.094 0.019 0.000 1.209 74 V CA -1.175 61.142 62.300 0.027 0.000 1.023 74 V CB 2.809 34.658 31.823 0.044 0.000 1.059 74 V HN 0.075 nan 8.190 nan 0.000 0.435 75 K N 1.695 122.113 120.400 0.030 0.000 2.185 75 K HA 0.555 4.876 4.320 0.001 0.000 0.240 75 K C 0.756 177.377 176.600 0.034 0.000 0.983 75 K CA -0.931 55.370 56.287 0.025 0.000 0.873 75 K CB 1.211 33.728 32.500 0.028 0.000 1.118 75 K HN 0.397 nan 8.250 nan 0.000 0.441 76 R N 1.481 121.996 120.500 0.025 0.000 2.096 76 R HA -0.175 4.165 4.340 0.001 0.000 0.240 76 R C 1.002 177.344 176.300 0.069 0.000 1.139 76 R CA 1.941 58.054 56.100 0.022 0.000 0.952 76 R CB -0.088 30.223 30.300 0.019 0.000 0.854 76 R HN 0.607 nan 8.270 nan 0.000 0.436 77 E N 0.279 120.532 120.200 0.089 0.000 2.401 77 E HA -0.115 4.235 4.350 0.001 0.000 0.199 77 E C 1.087 177.756 176.600 0.115 0.000 1.023 77 E CA 0.863 57.331 56.400 0.113 0.000 0.859 77 E CB -0.073 29.678 29.700 0.085 0.000 0.780 77 E HN 0.310 nan 8.360 nan 0.000 0.523 78 D N -0.560 119.904 120.400 0.106 0.000 2.333 78 D HA 0.010 4.651 4.640 0.001 0.000 0.208 78 D C 0.179 176.588 176.300 0.181 0.000 0.984 78 D CA 0.266 54.339 54.000 0.121 0.000 0.873 78 D CB 0.473 41.330 40.800 0.096 0.000 0.935 78 D HN 0.102 nan 8.370 nan 0.000 0.521 79 I N 0.913 121.598 120.570 0.191 0.000 2.392 79 I HA 0.217 4.387 4.170 0.001 0.000 0.295 79 I C -0.386 175.908 176.117 0.295 0.000 0.985 79 I CA -0.791 60.675 61.300 0.278 0.000 1.221 79 I CB 0.943 39.072 38.000 0.215 0.000 1.366 79 I HN -0.221 nan 8.210 nan 0.000 0.467 80 F N 7.924 128.014 119.950 0.234 0.000 2.375 80 F HA 0.364 4.891 4.527 0.000 0.000 0.361 80 F C -0.967 174.988 175.800 0.258 0.000 1.117 80 F CA -0.713 57.379 58.000 0.152 0.000 1.037 80 F CB 0.835 39.825 39.000 -0.016 0.000 1.192 80 F HN 0.343 nan 8.300 nan 0.000 0.452 81 Y N 4.981 125.250 120.300 -0.052 0.000 2.335 81 Y HA 0.529 5.080 4.550 0.001 0.000 0.338 81 Y C -0.641 175.270 175.900 0.017 0.000 0.977 81 Y CA -0.527 57.629 58.100 0.094 0.000 1.114 81 Y CB 1.339 39.803 38.460 0.008 0.000 1.182 81 Y HN 0.536 nan 8.280 nan 0.000 0.463 82 T N 4.631 118.924 114.554 -0.437 0.000 2.824 82 T HA 0.515 4.866 4.350 0.001 0.000 0.280 82 T C -0.871 173.519 174.700 -0.516 0.000 0.995 82 T CA -0.596 61.340 62.100 -0.273 0.000 1.009 82 T CB 1.367 70.265 68.868 0.050 0.000 0.955 82 T HN 0.572 nan 8.240 nan 0.000 0.452 83 S N 1.636 117.228 115.700 -0.181 0.000 2.632 83 S HA 0.700 5.170 4.470 0.001 0.000 0.289 83 S C -1.573 172.968 174.600 -0.099 0.000 1.115 83 S CA -0.941 57.220 58.200 -0.065 0.000 0.889 83 S CB 0.929 64.278 63.200 0.248 0.000 1.116 83 S HN 0.624 nan 8.310 nan 0.000 0.486 84 K N 2.027 122.299 120.400 -0.214 0.000 2.378 84 K HA 0.425 4.745 4.320 0.001 0.000 0.252 84 K C -1.106 175.331 176.600 -0.271 0.000 0.931 84 K CA -0.819 55.230 56.287 -0.397 0.000 0.794 84 K CB 1.795 33.987 32.500 -0.513 0.000 1.181 84 K HN 0.529 nan 8.250 nan 0.000 0.425 85 L N 3.546 124.491 121.223 -0.463 0.000 2.462 85 L HA 0.148 4.488 4.340 0.001 0.000 0.272 85 L C -0.120 176.914 176.870 0.273 0.000 1.166 85 L CA -0.175 54.583 54.840 -0.136 0.000 0.880 85 L CB 0.322 42.258 42.059 -0.204 0.000 1.142 85 L HN 0.714 nan 8.230 nan 0.000 0.473 86 W N 4.600 125.991 121.300 0.152 0.000 2.303 86 W HA 0.063 4.724 4.660 0.001 0.000 0.334 86 W C 0.961 177.738 176.519 0.430 0.000 1.197 86 W CA -0.769 56.776 57.345 0.333 0.000 1.262 86 W CB 1.404 31.113 29.460 0.414 0.000 1.153 86 W HN 0.649 nan 8.180 nan 0.000 0.596 87 S N 1.301 116.441 115.700 -0.933 0.000 2.402 87 S HA -0.249 4.222 4.470 0.001 0.000 0.233 87 S C 1.806 176.101 174.600 -0.507 0.000 1.030 87 S CA 2.361 60.022 58.200 -0.899 0.000 1.003 87 S CB -0.493 61.946 63.200 -1.270 0.000 0.813 87 S HN 0.720 nan 8.310 nan 0.000 0.477 88 T N -0.849 113.462 114.554 -0.405 0.000 3.007 88 T HA 0.036 4.387 4.350 0.001 0.000 0.270 88 T C 0.773 175.258 174.700 -0.357 0.000 1.107 88 T CA 0.661 62.577 62.100 -0.307 0.000 1.118 88 T CB -0.515 68.199 68.868 -0.257 0.000 0.889 88 T HN 0.362 nan 8.240 nan 0.000 0.506 89 F N 0.519 120.505 119.950 0.060 0.000 2.750 89 F HA 0.424 4.951 4.527 0.000 0.000 0.297 89 F C 1.445 177.336 175.800 0.152 0.000 1.138 89 F CA -0.934 57.120 58.000 0.089 0.000 1.346 89 F CB -0.205 38.821 39.000 0.044 0.000 0.965 89 F HN 0.137 nan 8.300 nan 0.000 0.514 90 H N -0.127 118.991 119.070 0.079 0.000 2.502 90 H HA 0.126 4.683 4.556 0.001 0.000 0.283 90 H C 0.880 176.255 175.328 0.078 0.000 1.015 90 H CA 0.430 56.526 56.048 0.079 0.000 1.298 90 H CB 0.099 29.884 29.762 0.039 0.000 1.411 90 H HN 0.050 nan 8.280 nan 0.000 0.556 91 R N 1.121 121.715 120.500 0.156 0.000 2.570 91 R HA -0.031 4.309 4.340 0.001 0.000 0.277 91 R C -1.658 174.696 176.300 0.091 0.000 1.039 91 R CA -1.057 55.103 56.100 0.100 0.000 1.065 91 R CB 0.002 30.340 30.300 0.063 0.000 0.964 91 R HN 0.169 nan 8.270 nan 0.000 0.428 92 P HA -0.230 nan 4.420 nan 0.000 0.217 92 P C 0.286 177.621 177.300 0.058 0.000 1.151 92 P CA 1.480 64.615 63.100 0.058 0.000 0.849 92 P CB 0.277 32.007 31.700 0.050 0.000 0.787 93 E N -0.740 119.495 120.200 0.060 0.000 2.107 93 E HA -0.067 4.284 4.350 0.001 0.000 0.191 93 E C 1.742 178.393 176.600 0.085 0.000 0.982 93 E CA 0.830 57.265 56.400 0.059 0.000 0.809 93 E CB -0.962 28.768 29.700 0.049 0.000 0.756 93 E HN 0.258 nan 8.360 nan 0.000 0.459 94 L N 0.412 121.705 121.223 0.118 0.000 2.591 94 L HA 0.040 4.380 4.340 0.001 0.000 0.228 94 L C 1.759 178.782 176.870 0.255 0.000 1.133 94 L CA -0.114 54.849 54.840 0.205 0.000 0.880 94 L CB 0.048 42.233 42.059 0.211 0.000 1.033 94 L HN 0.050 nan 8.230 nan 0.000 0.450 95 V N 0.264 120.275 119.914 0.162 0.000 2.261 95 V HA -0.308 3.813 4.120 0.001 0.000 0.246 95 V C 2.641 178.789 176.094 0.090 0.000 1.047 95 V CA 1.988 64.371 62.300 0.138 0.000 1.015 95 V CB -0.488 31.386 31.823 0.085 0.000 0.642 95 V HN 0.495 nan 8.190 nan 0.000 0.446 96 R N -0.682 119.846 120.500 0.047 0.000 2.189 96 R HA -0.115 4.225 4.340 0.001 0.000 0.218 96 R C 2.261 178.548 176.300 -0.022 0.000 1.074 96 R CA 1.526 57.620 56.100 -0.010 0.000 0.991 96 R CB -0.242 30.050 30.300 -0.014 0.000 0.883 96 R HN 0.557 nan 8.270 nan 0.000 0.457 97 T N -0.070 114.502 114.554 0.031 0.000 2.674 97 T HA -0.217 4.133 4.350 0.001 0.000 0.265 97 T C 1.890 176.530 174.700 -0.101 0.000 1.039 97 T CA 1.429 63.550 62.100 0.035 0.000 1.150 97 T CB -0.544 68.426 68.868 0.170 0.000 0.864 97 T HN 0.392 nan 8.240 nan 0.000 0.427 98 C N 1.133 120.278 119.300 -0.259 0.000 2.393 98 C HA -0.076 4.385 4.460 0.001 0.000 0.276 98 C C 2.621 177.451 174.990 -0.266 0.000 1.215 98 C CA 0.883 59.509 59.018 -0.653 0.000 1.743 98 C CB -1.383 25.903 27.740 -0.756 0.000 2.044 98 C HN 0.515 nan 8.230 nan 0.000 0.464 99 L N 1.151 122.274 121.223 -0.166 0.000 2.046 99 L HA -0.121 4.220 4.340 0.001 0.000 0.208 99 L C 2.352 179.110 176.870 -0.187 0.000 1.077 99 L CA 2.137 56.791 54.840 -0.310 0.000 0.747 99 L CB -1.078 40.646 42.059 -0.559 0.000 0.896 99 L HN 0.425 nan 8.230 nan 0.000 0.432 100 E N -0.760 119.366 120.200 -0.124 0.000 2.153 100 E HA -0.225 4.126 4.350 0.001 0.000 0.194 100 E C 2.103 178.685 176.600 -0.029 0.000 0.988 100 E CA 1.183 57.542 56.400 -0.069 0.000 0.811 100 E CB -0.016 29.660 29.700 -0.041 0.000 0.746 100 E HN 0.505 nan 8.360 nan 0.000 0.466 101 K N -0.141 120.255 120.400 -0.007 0.000 2.057 101 K HA -0.085 4.236 4.320 0.001 0.000 0.206 101 K C 2.268 178.917 176.600 0.082 0.000 1.050 101 K CA 1.380 57.709 56.287 0.071 0.000 0.935 101 K CB -0.153 32.454 32.500 0.178 0.000 0.715 101 K HN 0.030 nan 8.250 nan 0.000 0.439 102 T N 2.091 116.696 114.554 0.086 0.000 2.708 102 T HA -0.085 4.265 4.350 0.001 0.000 0.266 102 T C 1.843 176.543 174.700 0.000 0.000 1.037 102 T CA 1.043 63.197 62.100 0.090 0.000 1.146 102 T CB -0.162 68.788 68.868 0.137 0.000 0.865 102 T HN 0.110 nan 8.240 nan 0.000 0.435 103 L N 0.564 121.759 121.223 -0.046 0.000 2.083 103 L HA -0.112 4.229 4.340 0.001 0.000 0.209 103 L C 2.617 179.446 176.870 -0.068 0.000 1.083 103 L CA 1.227 56.019 54.840 -0.080 0.000 0.752 103 L CB -0.458 41.552 42.059 -0.083 0.000 0.899 103 L HN 0.184 nan 8.230 nan 0.000 0.433 104 K N 0.322 120.700 120.400 -0.038 0.000 2.025 104 K HA -0.092 4.229 4.320 0.001 0.000 0.207 104 K C 2.153 178.733 176.600 -0.034 0.000 1.049 104 K CA 1.741 58.011 56.287 -0.029 0.000 0.933 104 K CB -0.221 32.275 32.500 -0.006 0.000 0.714 104 K HN 0.048 nan 8.250 nan 0.000 0.438 105 S N -0.332 115.355 115.700 -0.021 0.000 2.382 105 S HA -0.125 4.346 4.470 0.001 0.000 0.228 105 S C 1.827 176.388 174.600 -0.064 0.000 1.027 105 S CA 1.723 59.907 58.200 -0.027 0.000 0.991 105 S CB -0.564 62.634 63.200 -0.003 0.000 0.823 105 S HN 0.740 nan 8.310 nan 0.000 0.469 106 T N -1.445 113.046 114.554 -0.105 0.000 3.057 106 T HA 0.168 4.519 4.350 0.001 0.000 0.254 106 T C 0.615 175.204 174.700 -0.185 0.000 1.094 106 T CA 0.352 62.338 62.100 -0.189 0.000 1.088 106 T CB -0.285 68.370 68.868 -0.356 0.000 0.934 106 T HN 0.361 nan 8.240 nan 0.000 0.497 107 Q N 0.215 119.931 119.800 -0.141 0.000 2.489 107 Q HA -0.109 4.231 4.340 0.001 0.000 0.259 107 Q C -0.714 175.197 176.000 -0.150 0.000 0.934 107 Q CA 0.262 55.993 55.803 -0.120 0.000 1.131 107 Q CB -2.050 26.627 28.738 -0.101 0.000 1.472 107 Q HN 0.605 nan 8.270 nan 0.000 0.560 108 L N -0.042 121.057 121.223 -0.207 0.000 2.379 108 L HA 0.233 4.573 4.340 0.001 0.000 0.269 108 L C 1.237 177.992 176.870 -0.191 0.000 1.084 108 L CA -0.669 54.015 54.840 -0.260 0.000 0.802 108 L CB 0.608 42.425 42.059 -0.403 0.000 1.175 108 L HN -0.049 nan 8.230 nan 0.000 0.448 109 D N 0.016 120.325 120.400 -0.152 0.000 2.224 109 D HA -0.027 4.613 4.640 0.001 0.000 0.205 109 D C -0.380 175.973 176.300 0.089 0.000 0.965 109 D CA 1.441 55.452 54.000 0.019 0.000 0.852 109 D CB 0.187 41.091 40.800 0.174 0.000 0.947 109 D HN 0.451 nan 8.370 nan 0.000 0.494 110 Y N -2.141 118.107 120.300 -0.086 0.000 2.764 110 Y HA 0.488 5.039 4.550 0.001 0.000 0.331 110 Y C -1.004 174.852 175.900 -0.074 0.000 1.280 110 Y CA -1.835 56.208 58.100 -0.096 0.000 1.065 110 Y CB 0.795 39.197 38.460 -0.095 0.000 1.319 110 Y HN -0.246 nan 8.280 nan 0.000 0.453 111 V N -1.450 118.441 119.914 -0.038 0.000 2.667 111 V HA 0.478 4.599 4.120 0.001 0.000 0.308 111 V C -0.141 175.972 176.094 0.031 0.000 1.048 111 V CA -0.544 61.747 62.300 -0.015 0.000 0.928 111 V CB 1.976 33.841 31.823 0.070 0.000 1.004 111 V HN 0.977 nan 8.190 nan 0.000 0.444 112 D N 1.391 121.698 120.400 -0.154 0.000 2.234 112 D HA 0.090 4.731 4.640 0.001 0.000 0.205 112 D C 0.033 176.125 176.300 -0.347 0.000 0.962 112 D CA 1.407 55.177 54.000 -0.384 0.000 0.855 112 D CB 0.774 40.873 40.800 -1.167 0.000 0.951 112 D HN 0.420 nan 8.370 nan 0.000 0.500 113 L N 0.306 121.411 121.223 -0.197 0.000 2.516 113 L HA 0.286 4.627 4.340 0.001 0.000 0.267 113 L C -1.945 175.004 176.870 0.132 0.000 0.957 113 L CA -0.834 54.025 54.840 0.030 0.000 0.860 113 L CB 1.980 44.160 42.059 0.201 0.000 1.265 113 L HN -0.248 nan 8.230 nan 0.000 0.403 114 Y N 5.993 126.270 120.300 -0.039 0.000 2.341 114 Y HA 0.763 5.314 4.550 0.000 0.000 0.338 114 Y C -0.409 175.479 175.900 -0.020 0.000 0.965 114 Y CA -1.252 56.821 58.100 -0.044 0.000 1.108 114 Y CB 1.427 39.850 38.460 -0.061 0.000 1.180 114 Y HN 0.580 nan 8.280 nan 0.000 0.458 115 I N 3.716 124.099 120.570 -0.312 0.000 2.730 115 I HA 0.566 4.736 4.170 0.001 0.000 0.298 115 I C -1.158 174.790 176.117 -0.282 0.000 1.089 115 I CA -1.170 60.011 61.300 -0.199 0.000 1.041 115 I CB 2.462 40.405 38.000 -0.095 0.000 1.235 115 I HN 0.436 nan 8.210 nan 0.000 0.423 116 I N 4.380 124.890 120.570 -0.101 0.000 2.505 116 I HA 0.060 4.231 4.170 0.001 0.000 0.287 116 I C 1.377 177.571 176.117 0.129 0.000 1.104 116 I CA 0.232 61.542 61.300 0.017 0.000 1.387 116 I CB 0.318 38.410 38.000 0.154 0.000 1.404 116 I HN 0.780 nan 8.210 nan 0.000 0.528 117 H N 5.941 125.034 119.070 0.038 0.000 2.352 117 H HA -0.058 4.498 4.556 0.001 0.000 0.299 117 H C -0.235 174.911 175.328 -0.304 0.000 1.097 117 H CA 1.248 57.255 56.048 -0.067 0.000 1.311 117 H CB 0.389 30.251 29.762 0.166 0.000 1.377 117 H HN 0.418 nan 8.280 nan 0.000 0.504 118 F N -2.971 117.115 119.950 0.227 0.000 2.645 118 F HA 0.254 4.782 4.527 0.001 0.000 0.310 118 F C -1.831 174.075 175.800 0.177 0.000 1.102 118 F CA -2.244 55.751 58.000 -0.008 0.000 0.952 118 F CB 1.699 40.472 39.000 -0.379 0.000 1.326 118 F HN -0.194 nan 8.300 nan 0.000 0.456 119 P HA -0.005 nan 4.420 nan 0.000 0.221 119 P C 0.240 177.617 177.300 0.129 0.000 1.155 119 P CA 1.012 64.151 63.100 0.065 0.000 0.812 119 P CB 0.283 31.724 31.700 -0.432 0.000 0.801 120 M N 0.227 119.892 119.600 0.108 0.000 2.245 120 M HA 0.270 4.751 4.480 0.001 0.000 0.344 120 M C 0.456 176.598 176.300 -0.265 0.000 1.170 120 M CA -0.815 54.493 55.300 0.012 0.000 1.135 120 M CB -0.534 32.149 32.600 0.138 0.000 1.574 120 M HN -0.112 nan 8.290 nan 0.000 0.452 121 A N 4.906 127.597 122.820 -0.216 0.000 2.325 121 A HA 0.875 5.195 4.320 0.001 0.000 0.333 121 A C -0.790 176.664 177.584 -0.217 0.000 1.155 121 A CA -0.682 51.122 52.037 -0.388 0.000 0.814 121 A CB 0.972 19.891 19.000 -0.134 0.000 1.206 121 A HN 0.823 nan 8.150 nan 0.000 0.482 122 L N 0.946 121.981 121.223 -0.314 0.000 2.323 122 L HA 0.448 4.788 4.340 0.001 0.000 0.265 122 L C 0.324 177.076 176.870 -0.197 0.000 1.012 122 L CA -1.013 53.667 54.840 -0.268 0.000 0.820 122 L CB 2.156 44.000 42.059 -0.358 0.000 1.334 122 L HN 0.972 nan 8.230 nan 0.000 0.427 123 Q N 2.189 121.900 119.800 -0.148 0.000 2.330 123 Q HA 0.206 4.546 4.340 0.001 0.000 0.279 123 Q C -2.394 173.519 176.000 -0.145 0.000 1.024 123 Q CA -1.357 54.378 55.803 -0.113 0.000 0.900 123 Q CB 0.197 28.888 28.738 -0.078 0.000 1.221 123 Q HN 0.216 nan 8.270 nan 0.000 0.396 124 P HA 0.114 nan 4.420 nan 0.000 0.267 124 P C -0.357 176.839 177.300 -0.173 0.000 1.205 124 P CA 0.390 63.349 63.100 -0.235 0.000 0.765 124 P CB 1.073 32.658 31.700 -0.192 0.000 0.828 125 G N 2.116 110.797 108.800 -0.198 0.000 2.578 125 G HA2 0.251 4.212 3.960 0.001 0.000 0.302 125 G HA3 0.251 4.212 3.960 0.001 0.000 0.302 125 G C -0.997 173.860 174.900 -0.072 0.000 1.243 125 G CA -0.404 44.635 45.100 -0.101 0.000 0.843 125 G HN 0.278 nan 8.290 nan 0.000 0.486 126 D N -0.190 120.189 120.400 -0.035 0.000 2.440 126 D HA 0.308 4.949 4.640 0.001 0.000 0.216 126 D C 0.343 176.591 176.300 -0.086 0.000 1.150 126 D CA 0.097 54.080 54.000 -0.027 0.000 0.832 126 D CB 0.733 41.523 40.800 -0.016 0.000 0.992 126 D HN 0.092 nan 8.370 nan 0.000 0.502 127 I N 0.599 121.139 120.570 -0.050 0.000 2.493 127 I HA 0.175 4.345 4.170 0.001 0.000 0.298 127 I C 0.843 177.004 176.117 0.074 0.000 0.998 127 I CA -0.653 60.630 61.300 -0.027 0.000 1.137 127 I CB 1.375 39.401 38.000 0.043 0.000 1.310 127 I HN -0.173 nan 8.210 nan 0.000 0.445 128 F N 4.335 124.403 119.950 0.198 0.000 2.098 128 F HA -0.021 4.507 4.527 0.001 0.000 0.294 128 F C 1.030 176.910 175.800 0.134 0.000 1.107 128 F CA 1.278 59.399 58.000 0.202 0.000 1.234 128 F CB -0.308 38.702 39.000 0.017 0.000 1.002 128 F HN 0.229 nan 8.300 nan 0.000 0.472 129 F N 1.752 121.949 119.950 0.412 0.000 2.453 129 F HA 0.342 4.870 4.527 0.001 0.000 0.358 129 F C -2.243 173.607 175.800 0.084 0.000 1.129 129 F CA -2.853 55.283 58.000 0.227 0.000 1.200 129 F CB -0.107 39.004 39.000 0.185 0.000 1.431 129 F HN -0.238 nan 8.300 nan 0.000 0.503 130 P HA 0.269 nan 4.420 nan 0.000 0.271 130 P C -0.593 176.716 177.300 0.015 0.000 1.216 130 P CA -0.176 62.958 63.100 0.057 0.000 0.771 130 P CB 1.335 33.034 31.700 -0.001 0.000 0.864 131 R N 1.383 121.897 120.500 0.023 0.000 2.808 131 R HA 0.449 4.790 4.340 0.001 0.000 0.272 131 R C -0.249 176.062 176.300 0.018 0.000 0.995 131 R CA -0.778 55.329 56.100 0.012 0.000 0.917 131 R CB 1.097 31.415 30.300 0.031 0.000 1.217 131 R HN 0.346 nan 8.270 nan 0.000 0.471 132 D N 0.917 121.337 120.400 0.032 0.000 2.447 132 D HA -0.043 4.598 4.640 0.001 0.000 0.265 132 D C 1.184 177.504 176.300 0.033 0.000 1.250 132 D CA -0.148 53.879 54.000 0.045 0.000 1.046 132 D CB 0.529 41.384 40.800 0.092 0.000 1.095 132 D HN 0.606 nan 8.370 nan 0.000 0.555 133 E N 0.516 120.710 120.200 -0.009 0.000 2.065 133 E HA -0.297 4.054 4.350 0.001 0.000 0.201 133 E C 0.794 177.325 176.600 -0.116 0.000 1.016 133 E CA 1.543 57.877 56.400 -0.110 0.000 0.818 133 E CB -0.629 28.929 29.700 -0.237 0.000 0.749 133 E HN 0.565 nan 8.360 nan 0.000 0.453 134 H N 0.946 120.021 119.070 0.007 0.000 2.574 134 H HA 0.193 4.749 4.556 0.001 0.000 0.277 134 H C 0.829 176.163 175.328 0.009 0.000 1.058 134 H CA 0.486 56.538 56.048 0.008 0.000 1.171 134 H CB -0.354 29.414 29.762 0.009 0.000 1.304 134 H HN 0.502 nan 8.280 nan 0.000 0.620 135 G N 2.247 111.106 108.800 0.099 0.000 2.338 135 G HA2 -0.318 3.642 3.960 0.001 0.000 0.296 135 G HA3 -0.318 3.642 3.960 0.001 0.000 0.296 135 G C 0.150 175.089 174.900 0.066 0.000 1.040 135 G CA 0.710 45.850 45.100 0.066 0.000 1.004 135 G HN 0.579 nan 8.290 nan 0.000 0.509 136 K N -0.099 120.345 120.400 0.074 0.000 2.259 136 K HA 0.745 5.066 4.320 0.001 0.000 0.252 136 K C 0.527 177.132 176.600 0.009 0.000 0.936 136 K CA -1.301 55.021 56.287 0.057 0.000 0.810 136 K CB 1.178 33.723 32.500 0.074 0.000 1.143 136 K HN 0.089 nan 8.250 nan 0.000 0.427 137 L N 3.978 125.172 121.223 -0.049 0.000 2.540 137 L HA 0.061 4.402 4.340 0.001 0.000 0.276 137 L C -0.001 176.649 176.870 -0.367 0.000 1.212 137 L CA -0.166 54.500 54.840 -0.291 0.000 0.893 137 L CB 0.174 41.834 42.059 -0.665 0.000 1.138 137 L HN 0.609 nan 8.230 nan 0.000 0.491 138 L N 5.104 126.141 121.223 -0.311 0.000 2.375 138 L HA 0.215 4.556 4.340 0.001 0.000 0.276 138 L C -0.023 176.679 176.870 -0.281 0.000 1.162 138 L CA -0.228 54.498 54.840 -0.190 0.000 0.991 138 L CB -0.409 41.587 42.059 -0.104 0.000 1.315 138 L HN 0.375 nan 8.230 nan 0.000 0.431 139 F N 1.516 121.441 119.950 -0.042 0.000 2.399 139 F HA 0.329 4.856 4.527 0.001 0.000 0.313 139 F C 0.718 176.478 175.800 -0.066 0.000 1.202 139 F CA -0.153 57.803 58.000 -0.073 0.000 1.192 139 F CB 0.585 39.538 39.000 -0.079 0.000 1.256 139 F HN 0.324 nan 8.300 nan 0.000 0.558 140 E N -0.725 119.554 120.200 0.131 0.000 2.352 140 E HA 0.281 4.631 4.350 0.001 0.000 0.280 140 E C -1.721 174.908 176.600 0.048 0.000 0.930 140 E CA -0.675 55.758 56.400 0.054 0.000 0.765 140 E CB 1.687 31.388 29.700 0.002 0.000 1.219 140 E HN 0.521 nan 8.360 nan 0.000 0.434 141 T N 2.591 117.166 114.554 0.036 0.000 2.727 141 T HA 0.400 4.750 4.350 0.001 0.000 0.298 141 T C -0.815 173.911 174.700 0.043 0.000 0.942 141 T CA -0.304 61.814 62.100 0.030 0.000 0.997 141 T CB 0.544 69.422 68.868 0.016 0.000 0.917 141 T HN 0.191 nan 8.240 nan 0.000 0.487 142 V N 3.544 123.497 119.914 0.065 0.000 2.569 142 V HA 0.273 4.394 4.120 0.001 0.000 0.301 142 V C -0.263 175.895 176.094 0.107 0.000 1.044 142 V CA -1.199 61.156 62.300 0.092 0.000 0.874 142 V CB 2.045 33.947 31.823 0.132 0.000 1.002 142 V HN 0.756 nan 8.190 nan 0.000 0.424 143 D N 3.766 124.220 120.400 0.090 0.000 2.401 143 D HA 0.125 4.766 4.640 0.001 0.000 0.254 143 D C 1.493 177.872 176.300 0.131 0.000 1.192 143 D CA -0.110 53.944 54.000 0.091 0.000 0.885 143 D CB 1.023 41.867 40.800 0.073 0.000 1.147 143 D HN 0.592 nan 8.370 nan 0.000 0.478 144 I N 1.011 121.670 120.570 0.148 0.000 2.315 144 I HA -0.330 3.840 4.170 0.001 0.000 0.251 144 I C 1.907 178.169 176.117 0.241 0.000 1.125 144 I CA 0.803 62.231 61.300 0.214 0.000 1.392 144 I CB -0.686 37.458 38.000 0.241 0.000 1.065 144 I HN 0.270 nan 8.210 nan 0.000 0.424 145 C N 1.626 121.038 119.300 0.187 0.000 2.432 145 C HA -0.097 4.364 4.460 0.001 0.000 0.280 145 C C 2.227 177.346 174.990 0.214 0.000 1.353 145 C CA 1.075 60.218 59.018 0.208 0.000 1.766 145 C CB -1.328 26.494 27.740 0.136 0.000 1.924 145 C HN 0.590 nan 8.230 nan 0.000 0.509 146 D N 0.471 120.966 120.400 0.159 0.000 2.123 146 D HA -0.075 4.565 4.640 0.001 0.000 0.200 146 D C 2.236 178.611 176.300 0.125 0.000 0.976 146 D CA 1.379 55.453 54.000 0.124 0.000 0.831 146 D CB -0.452 40.406 40.800 0.096 0.000 0.974 146 D HN 0.339 nan 8.370 nan 0.000 0.469 147 T N -0.114 114.523 114.554 0.138 0.000 2.788 147 T HA -0.166 4.185 4.350 0.001 0.000 0.268 147 T C 1.562 176.339 174.700 0.130 0.000 1.044 147 T CA 0.638 62.791 62.100 0.088 0.000 1.139 147 T CB -0.313 68.556 68.868 0.001 0.000 0.867 147 T HN 0.352 nan 8.240 nan 0.000 0.454 148 W N 2.107 123.427 121.300 0.034 0.000 2.335 148 W HA -0.151 4.508 4.660 -0.001 0.000 0.311 148 W C 2.002 178.553 176.519 0.053 0.000 1.213 148 W CA 1.317 58.688 57.345 0.043 0.000 1.274 148 W CB -0.134 29.362 29.460 0.059 0.000 1.148 148 W HN 0.406 nan 8.180 nan 0.000 0.498 149 E N 0.156 120.412 120.200 0.093 0.000 2.085 149 E HA -0.226 4.124 4.350 0.001 0.000 0.194 149 E C 2.314 178.871 176.600 -0.071 0.000 0.994 149 E CA 1.467 57.867 56.400 -0.000 0.000 0.801 149 E CB -0.459 29.277 29.700 0.061 0.000 0.743 149 E HN 0.249 nan 8.360 nan 0.000 0.453 150 A N 1.086 123.881 122.820 -0.041 0.000 1.933 150 A HA -0.186 4.135 4.320 0.001 0.000 0.218 150 A C 2.141 179.662 177.584 -0.105 0.000 1.175 150 A CA 1.197 53.208 52.037 -0.043 0.000 0.628 150 A CB -0.289 18.711 19.000 0.000 0.000 0.814 150 A HN 0.125 nan 8.150 nan 0.000 0.444 151 M N -0.290 119.180 119.600 -0.216 0.000 2.086 151 M HA -0.157 4.323 4.480 0.001 0.000 0.261 151 M C 1.920 178.019 176.300 -0.334 0.000 1.067 151 M CA 1.616 56.726 55.300 -0.317 0.000 1.116 151 M CB -1.486 30.729 32.600 -0.641 0.000 1.348 151 M HN 0.543 nan 8.290 nan 0.000 0.407 152 E N -0.181 119.777 120.200 -0.403 0.000 2.160 152 E HA -0.188 4.162 4.350 0.001 0.000 0.195 152 E C 2.064 178.658 176.600 -0.011 0.000 0.991 152 E CA 0.801 57.121 56.400 -0.133 0.000 0.810 152 E CB -0.069 29.587 29.700 -0.073 0.000 0.742 152 E HN 0.343 nan 8.360 nan 0.000 0.466 153 K N 0.373 120.740 120.400 -0.055 0.000 2.097 153 K HA -0.092 4.228 4.320 0.001 0.000 0.205 153 K C 2.187 178.765 176.600 -0.037 0.000 1.050 153 K CA 0.675 56.948 56.287 -0.024 0.000 0.938 153 K CB -0.490 31.994 32.500 -0.026 0.000 0.718 153 K HN 0.232 nan 8.250 nan 0.000 0.442 154 C N 1.003 120.261 119.300 -0.069 0.000 2.429 154 C HA -0.088 4.372 4.460 0.001 0.000 0.277 154 C C 2.781 177.713 174.990 -0.096 0.000 1.262 154 C CA 0.766 59.733 59.018 -0.085 0.000 1.733 154 C CB -0.485 27.197 27.740 -0.095 0.000 2.010 154 C HN 0.518 nan 8.230 nan 0.000 0.483 155 K N 0.679 121.009 120.400 -0.118 0.000 2.057 155 K HA -0.161 4.159 4.320 0.001 0.000 0.207 155 K C 1.539 178.073 176.600 -0.110 0.000 1.049 155 K CA 1.772 57.957 56.287 -0.169 0.000 0.931 155 K CB -0.221 32.077 32.500 -0.336 0.000 0.714 155 K HN 0.377 nan 8.250 nan 0.000 0.440 156 D N 0.438 120.832 120.400 -0.011 0.000 2.117 156 D HA -0.134 4.507 4.640 0.001 0.000 0.197 156 D C 1.616 177.908 176.300 -0.014 0.000 0.987 156 D CA 1.399 55.420 54.000 0.035 0.000 0.829 156 D CB -0.168 40.680 40.800 0.080 0.000 0.961 156 D HN 0.367 nan 8.370 nan 0.000 0.460 157 A N -0.153 122.648 122.820 -0.031 0.000 2.216 157 A HA 0.252 4.573 4.320 0.001 0.000 0.214 157 A C 1.798 179.348 177.584 -0.057 0.000 1.160 157 A CA 1.382 53.396 52.037 -0.039 0.000 0.725 157 A CB -0.470 18.506 19.000 -0.040 0.000 0.784 157 A HN 0.297 nan 8.150 nan 0.000 0.472 158 G N -1.352 107.401 108.800 -0.077 0.000 2.153 158 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 158 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 158 G C 0.690 175.535 174.900 -0.091 0.000 0.994 158 G CA 0.563 45.599 45.100 -0.108 0.000 0.698 158 G HN 0.485 nan 8.290 nan 0.000 0.521 159 L N -0.634 120.546 121.223 -0.072 0.000 2.341 159 L HA 0.466 4.806 4.340 0.001 0.000 0.214 159 L C 1.574 178.422 176.870 -0.037 0.000 1.115 159 L CA 1.120 55.930 54.840 -0.050 0.000 0.820 159 L CB 0.025 42.023 42.059 -0.103 0.000 0.944 159 L HN 0.548 nan 8.230 nan 0.000 0.452 160 A N -0.656 122.121 122.820 -0.071 0.000 2.353 160 A HA 0.380 4.701 4.320 0.001 0.000 0.299 160 A C 0.485 178.029 177.584 -0.065 0.000 1.089 160 A CA -0.622 51.387 52.037 -0.047 0.000 0.736 160 A CB 1.252 20.212 19.000 -0.067 0.000 1.195 160 A HN 0.003 nan 8.150 nan 0.000 0.447 161 K N 0.761 121.144 120.400 -0.027 0.000 2.026 161 K HA 0.014 4.335 4.320 0.001 0.000 0.208 161 K C 0.383 176.923 176.600 -0.101 0.000 1.048 161 K CA 1.513 57.746 56.287 -0.090 0.000 0.929 161 K CB -0.007 32.457 32.500 -0.059 0.000 0.713 161 K HN 0.622 nan 8.250 nan 0.000 0.439 162 S N -0.116 115.553 115.700 -0.052 0.000 2.599 162 S HA 0.558 5.029 4.470 0.001 0.000 0.294 162 S C -0.568 174.031 174.600 -0.003 0.000 1.094 162 S CA -0.958 57.222 58.200 -0.034 0.000 0.931 162 S CB 1.895 65.131 63.200 0.059 0.000 1.093 162 S HN 0.253 nan 8.310 nan 0.000 0.488 163 I N -1.185 119.386 120.570 0.002 0.000 2.647 163 I HA 1.011 5.181 4.170 0.001 0.000 0.295 163 I C 0.012 176.254 176.117 0.207 0.000 1.078 163 I CA -0.783 60.539 61.300 0.037 0.000 1.048 163 I CB 1.857 39.749 38.000 -0.180 0.000 1.239 163 I HN 0.755 nan 8.210 nan 0.000 0.421 164 G N 3.475 112.410 108.800 0.225 0.000 2.815 164 G HA2 0.739 4.700 3.960 0.001 0.000 0.305 164 G HA3 0.739 4.700 3.960 0.001 0.000 0.305 164 G C -1.036 173.930 174.900 0.109 0.000 1.277 164 G CA -0.201 45.025 45.100 0.210 0.000 0.795 164 G HN 1.052 nan 8.290 nan 0.000 0.528 165 V N -3.188 116.651 119.914 -0.126 0.000 3.156 165 V HA 0.961 5.082 4.120 0.001 0.000 0.311 165 V C -0.404 175.583 176.094 -0.177 0.000 1.208 165 V CA -0.559 61.536 62.300 -0.342 0.000 1.063 165 V CB 1.373 32.514 31.823 -1.137 0.000 1.098 165 V HN 1.458 nan 8.190 nan 0.000 0.452 166 S N 0.870 116.527 115.700 -0.071 0.000 2.546 166 S HA 0.540 5.010 4.470 0.001 0.000 0.272 166 S C -0.327 174.455 174.600 0.305 0.000 1.140 166 S CA -0.027 58.235 58.200 0.104 0.000 0.920 166 S CB 0.972 64.204 63.200 0.052 0.000 1.083 166 S HN 1.353 nan 8.310 nan 0.000 0.476 167 N N 1.147 120.049 118.700 0.337 0.000 2.747 167 N HA -0.145 4.596 4.740 0.001 0.000 0.249 167 N C -1.286 174.574 175.510 0.583 0.000 1.107 167 N CA 0.878 54.216 53.050 0.481 0.000 0.707 167 N CB -1.487 37.196 38.487 0.327 0.000 1.054 167 N HN 0.454 nan 8.380 nan 0.000 0.555 168 F N 1.508 121.575 119.950 0.195 0.000 2.408 168 F HA 0.314 4.841 4.527 0.000 0.000 0.344 168 F C 1.333 177.230 175.800 0.162 0.000 1.112 168 F CA -1.204 56.890 58.000 0.158 0.000 1.096 168 F CB 0.855 39.905 39.000 0.082 0.000 1.129 168 F HN 0.075 nan 8.300 nan 0.000 0.486 169 N N 0.714 119.559 118.700 0.241 0.000 2.405 169 N HA 0.129 4.870 4.740 0.001 0.000 0.269 169 N C 0.786 176.357 175.510 0.100 0.000 1.249 169 N CA -0.589 52.563 53.050 0.170 0.000 0.974 169 N CB -0.171 38.399 38.487 0.139 0.000 1.204 169 N HN 0.537 nan 8.380 nan 0.000 0.565 170 C N -0.723 118.584 119.300 0.012 0.000 2.401 170 C HA -0.143 4.317 4.460 0.001 0.000 0.276 170 C C 2.696 177.624 174.990 -0.103 0.000 1.233 170 C CA 1.620 60.567 59.018 -0.118 0.000 1.753 170 C CB -1.472 26.139 27.740 -0.216 0.000 2.029 170 C HN 0.944 nan 8.230 nan 0.000 0.478 171 R N 1.086 121.552 120.500 -0.058 0.000 2.075 171 R HA -0.114 4.226 4.340 0.001 0.000 0.232 171 R C 1.883 178.179 176.300 -0.008 0.000 1.126 171 R CA 1.729 57.801 56.100 -0.045 0.000 0.963 171 R CB -0.685 29.588 30.300 -0.044 0.000 0.858 171 R HN 0.551 nan 8.270 nan 0.000 0.435 172 Q N 0.298 120.099 119.800 0.000 0.000 2.119 172 Q HA -0.087 4.253 4.340 0.001 0.000 0.201 172 Q C 1.975 178.102 176.000 0.212 0.000 0.972 172 Q CA 1.213 57.020 55.803 0.007 0.000 0.847 172 Q CB -0.100 28.498 28.738 -0.233 0.000 0.903 172 Q HN 0.247 nan 8.270 nan 0.000 0.433 173 L N 1.106 122.476 121.223 0.245 0.000 2.056 173 L HA -0.134 4.206 4.340 0.001 0.000 0.207 173 L C 1.803 178.758 176.870 0.142 0.000 1.078 173 L CA 1.815 56.803 54.840 0.247 0.000 0.749 173 L CB -0.357 41.864 42.059 0.270 0.000 0.901 173 L HN 0.141 nan 8.230 nan 0.000 0.433 174 E N -0.949 119.312 120.200 0.101 0.000 2.110 174 E HA -0.249 4.101 4.350 0.001 0.000 0.193 174 E C 2.305 178.931 176.600 0.043 0.000 0.988 174 E CA 0.886 57.334 56.400 0.080 0.000 0.804 174 E CB -0.067 29.641 29.700 0.014 0.000 0.745 174 E HN 0.344 nan 8.360 nan 0.000 0.458 175 R N 0.500 121.022 120.500 0.036 0.000 2.091 175 R HA -0.181 4.159 4.340 0.001 0.000 0.238 175 R C 2.075 178.378 176.300 0.004 0.000 1.136 175 R CA 1.303 57.417 56.100 0.025 0.000 0.959 175 R CB -0.059 30.261 30.300 0.033 0.000 0.856 175 R HN 0.138 nan 8.270 nan 0.000 0.437 176 I N 1.019 121.569 120.570 -0.034 0.000 2.163 176 I HA -0.247 3.923 4.170 0.001 0.000 0.240 176 I C 2.320 178.356 176.117 -0.136 0.000 1.081 176 I CA 1.260 62.454 61.300 -0.177 0.000 1.353 176 I CB -1.116 36.611 38.000 -0.455 0.000 1.054 176 I HN 0.285 nan 8.210 nan 0.000 0.407 177 L N 0.589 121.760 121.223 -0.086 0.000 2.187 177 L HA -0.210 4.131 4.340 0.001 0.000 0.213 177 L C 1.569 178.439 176.870 -0.000 0.000 1.100 177 L CA 1.156 55.975 54.840 -0.035 0.000 0.765 177 L CB -0.531 41.538 42.059 0.016 0.000 0.904 177 L HN 0.372 nan 8.230 nan 0.000 0.437 178 N N -0.044 118.661 118.700 0.009 0.000 2.205 178 N HA 0.007 4.748 4.740 0.001 0.000 0.201 178 N C 0.395 175.917 175.510 0.020 0.000 1.128 178 N CA 0.015 53.075 53.050 0.018 0.000 0.867 178 N CB 0.429 38.930 38.487 0.023 0.000 0.996 178 N HN 0.315 nan 8.380 nan 0.000 0.503 179 K N 3.456 123.868 120.400 0.019 0.000 2.447 179 K HA 0.066 4.387 4.320 0.001 0.000 0.281 179 K C -2.273 174.351 176.600 0.041 0.000 1.031 179 K CA -0.870 55.439 56.287 0.037 0.000 1.019 179 K CB 0.515 33.049 32.500 0.056 0.000 0.918 179 K HN -0.082 nan 8.250 nan 0.000 0.476 180 P HA 0.045 nan 4.420 nan 0.000 0.268 180 P C 0.234 177.555 177.300 0.035 0.000 1.204 180 P CA 0.585 63.703 63.100 0.030 0.000 0.768 180 P CB 0.788 32.503 31.700 0.025 0.000 0.842 181 G N 2.402 111.217 108.800 0.025 0.000 2.160 181 G HA2 -0.221 3.739 3.960 0.001 0.000 0.244 181 G HA3 -0.221 3.739 3.960 0.001 0.000 0.244 181 G C 0.012 174.930 174.900 0.030 0.000 1.022 181 G CA -0.416 44.695 45.100 0.019 0.000 0.741 181 G HN 0.596 nan 8.290 nan 0.000 0.508 182 L N -0.002 121.249 121.223 0.046 0.000 2.559 182 L HA 0.216 4.556 4.340 0.001 0.000 0.274 182 L C 1.530 178.413 176.870 0.021 0.000 1.205 182 L CA 1.167 56.058 54.840 0.086 0.000 0.907 182 L CB 0.931 43.037 42.059 0.078 0.000 1.153 182 L HN 0.410 nan 8.230 nan 0.000 0.490 183 K N 4.001 124.394 120.400 -0.012 0.000 2.214 183 K HA 0.050 4.371 4.320 0.001 0.000 0.201 183 K C -0.755 175.620 176.600 -0.375 0.000 1.049 183 K CA 0.518 56.633 56.287 -0.287 0.000 0.978 183 K CB 0.400 32.620 32.500 -0.467 0.000 0.842 183 K HN 0.474 nan 8.250 nan 0.000 0.474 184 Y N 1.406 121.817 120.300 0.185 0.000 2.386 184 Y HA 0.263 4.815 4.550 0.003 0.000 0.334 184 Y C -0.999 175.132 175.900 0.385 0.000 1.002 184 Y CA -1.467 56.754 58.100 0.201 0.000 1.068 184 Y CB 1.508 40.042 38.460 0.124 0.000 1.203 184 Y HN -0.105 nan 8.280 nan 0.000 0.443 185 K N 3.189 123.824 120.400 0.393 0.000 2.098 185 K HA 0.580 4.901 4.320 0.001 0.000 0.261 185 K C -2.885 173.880 176.600 0.274 0.000 0.987 185 K CA -1.931 54.503 56.287 0.245 0.000 0.916 185 K CB 0.924 33.466 32.500 0.071 0.000 1.039 185 K HN 0.226 nan 8.250 nan 0.000 0.455 186 P HA -0.111 nan 4.420 nan 0.000 0.267 186 P C 0.901 178.235 177.300 0.055 0.000 1.200 186 P CA -0.241 62.922 63.100 0.105 0.000 0.772 186 P CB 0.660 32.218 31.700 -0.236 0.000 0.855 187 V N 0.024 119.983 119.914 0.076 0.000 3.354 187 V HA 0.077 4.197 4.120 0.001 0.000 0.258 187 V C 0.956 177.043 176.094 -0.011 0.000 1.159 187 V CA 0.830 63.143 62.300 0.021 0.000 1.125 187 V CB -0.990 30.852 31.823 0.032 0.000 0.774 187 V HN 0.789 nan 8.190 nan 0.000 0.464 188 C N -0.852 118.443 119.300 -0.008 0.000 3.332 188 C HA 0.802 5.262 4.460 0.001 0.000 0.329 188 C C -1.009 173.956 174.990 -0.042 0.000 1.434 188 C CA -0.596 58.410 59.018 -0.020 0.000 1.314 188 C CB 1.253 28.999 27.740 0.009 0.000 1.664 188 C HN 0.382 nan 8.230 nan 0.000 0.457 189 N N 1.111 119.798 118.700 -0.022 0.000 2.581 189 N HA 0.250 4.991 4.740 0.001 0.000 0.279 189 N C -1.324 174.205 175.510 0.032 0.000 1.124 189 N CA 0.081 53.124 53.050 -0.012 0.000 0.833 189 N CB 1.524 40.022 38.487 0.018 0.000 1.338 189 N HN 0.932 nan 8.380 nan 0.000 0.533 190 Q N 3.096 122.932 119.800 0.060 0.000 2.323 190 Q HA 0.413 4.754 4.340 0.001 0.000 0.257 190 Q C -0.532 175.572 176.000 0.173 0.000 1.022 190 Q CA -0.366 55.509 55.803 0.120 0.000 0.919 190 Q CB 0.458 29.285 28.738 0.148 0.000 1.220 190 Q HN 0.479 nan 8.270 nan 0.000 0.427 191 V N 0.668 120.595 119.914 0.022 0.000 3.102 191 V HA 0.526 4.647 4.120 0.001 0.000 0.312 191 V C -0.689 174.979 176.094 -0.711 0.000 1.135 191 V CA -1.162 61.032 62.300 -0.175 0.000 1.022 191 V CB 1.866 33.628 31.823 -0.102 0.000 1.056 191 V HN 0.827 nan 8.190 nan 0.000 0.436 192 E N 0.899 120.443 120.200 -1.093 0.000 2.376 192 E HA 0.421 4.771 4.350 0.001 0.000 0.266 192 E C -1.018 175.272 176.600 -0.517 0.000 1.009 192 E CA -0.118 55.638 56.400 -1.073 0.000 0.902 192 E CB 0.857 30.188 29.700 -0.614 0.000 0.972 192 E HN 0.996 nan 8.360 nan 0.000 0.439 193 C N 6.975 126.058 119.300 -0.362 0.000 2.931 193 C HA 0.553 5.014 4.460 0.001 0.000 0.370 193 C C -1.331 173.568 174.990 -0.151 0.000 1.071 193 C CA -0.305 58.529 59.018 -0.306 0.000 1.266 193 C CB 0.583 28.210 27.740 -0.188 0.000 1.691 193 C HN 1.011 nan 8.230 nan 0.000 0.511 194 H N 2.951 122.040 119.070 0.033 0.000 2.888 194 H HA 0.304 4.860 4.556 0.001 0.000 0.267 194 H C 0.110 175.497 175.328 0.099 0.000 1.482 194 H CA -0.590 55.489 56.048 0.053 0.000 1.165 194 H CB 0.526 30.298 29.762 0.016 0.000 1.866 194 H HN 0.466 nan 8.280 nan 0.000 0.599 195 L N -0.647 120.702 121.223 0.210 0.000 2.127 195 L HA -0.190 4.150 4.340 0.001 0.000 0.211 195 L C 1.759 178.777 176.870 0.247 0.000 1.089 195 L CA 1.636 56.517 54.840 0.069 0.000 0.757 195 L CB -0.495 41.466 42.059 -0.163 0.000 0.899 195 L HN 0.444 nan 8.230 nan 0.000 0.434 196 Y N -1.183 119.330 120.300 0.355 0.000 2.523 196 Y HA 0.216 4.767 4.550 0.001 0.000 0.279 196 Y C 0.697 176.711 175.900 0.189 0.000 1.139 196 Y CA -0.468 57.807 58.100 0.292 0.000 1.296 196 Y CB 0.171 38.856 38.460 0.375 0.000 1.045 196 Y HN 0.035 nan 8.280 nan 0.000 0.538 197 L N 1.621 122.922 121.223 0.130 0.000 2.470 197 L HA 0.310 4.650 4.340 0.001 0.000 0.256 197 L C 0.708 177.460 176.870 -0.197 0.000 1.357 197 L CA -0.067 54.692 54.840 -0.136 0.000 0.902 197 L CB -0.032 41.800 42.059 -0.377 0.000 1.121 197 L HN 0.189 nan 8.230 nan 0.000 0.507 198 N N 0.765 119.451 118.700 -0.024 0.000 2.463 198 N HA -0.085 4.655 4.740 0.001 0.000 0.181 198 N C -0.498 174.996 175.510 -0.027 0.000 1.078 198 N CA 0.073 53.131 53.050 0.014 0.000 0.902 198 N CB 0.121 38.695 38.487 0.144 0.000 0.970 198 N HN 0.645 nan 8.380 nan 0.000 0.451 199 Q N -0.023 119.750 119.800 -0.046 0.000 2.468 199 Q HA -0.147 4.193 4.340 0.001 0.000 0.289 199 Q C 0.521 176.514 176.000 -0.012 0.000 1.299 199 Q CA 0.794 56.572 55.803 -0.041 0.000 0.838 199 Q CB -2.222 26.473 28.738 -0.072 0.000 1.195 199 Q HN 0.552 nan 8.270 nan 0.000 0.456 200 S N 0.062 115.766 115.700 0.006 0.000 2.370 200 S HA -0.170 4.301 4.470 0.001 0.000 0.226 200 S C 1.696 176.309 174.600 0.023 0.000 1.033 200 S CA 1.243 59.451 58.200 0.014 0.000 1.011 200 S CB 0.054 63.269 63.200 0.025 0.000 0.852 200 S HN 0.399 nan 8.310 nan 0.000 0.457 201 K N 0.829 121.243 120.400 0.023 0.000 2.009 201 K HA -0.049 4.271 4.320 0.001 0.000 0.210 201 K C 2.243 178.884 176.600 0.069 0.000 1.049 201 K CA 1.339 57.647 56.287 0.034 0.000 0.929 201 K CB -0.497 32.011 32.500 0.013 0.000 0.714 201 K HN 0.301 nan 8.250 nan 0.000 0.440 202 M N 1.466 121.100 119.600 0.056 0.000 2.108 202 M HA -0.142 4.339 4.480 0.001 0.000 0.261 202 M C 2.014 178.372 176.300 0.097 0.000 1.066 202 M CA 1.235 56.592 55.300 0.095 0.000 1.107 202 M CB -0.478 32.152 32.600 0.050 0.000 1.356 202 M HN 0.111 nan 8.290 nan 0.000 0.406 203 L N 0.082 121.328 121.223 0.039 0.000 1.994 203 L HA -0.177 4.163 4.340 0.001 0.000 0.208 203 L C 1.614 178.495 176.870 0.017 0.000 1.071 203 L CA 2.223 57.068 54.840 0.008 0.000 0.745 203 L CB -1.345 40.700 42.059 -0.023 0.000 0.892 203 L HN 0.314 nan 8.230 nan 0.000 0.431 204 D N -1.964 118.459 120.400 0.038 0.000 2.117 204 D HA -0.256 4.384 4.640 0.001 0.000 0.197 204 D C 1.956 178.295 176.300 0.064 0.000 0.987 204 D CA 1.514 55.538 54.000 0.040 0.000 0.829 204 D CB -0.238 40.591 40.800 0.048 0.000 0.961 204 D HN 0.468 nan 8.370 nan 0.000 0.460 205 Y N 0.848 121.139 120.300 -0.014 0.000 2.145 205 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 205 Y C 2.170 178.060 175.900 -0.017 0.000 1.145 205 Y CA 0.897 58.991 58.100 -0.011 0.000 1.148 205 Y CB -0.728 37.729 38.460 -0.005 0.000 0.981 205 Y HN 0.059 nan 8.280 nan 0.000 0.507 206 C N 0.898 120.118 119.300 -0.134 0.000 2.413 206 C HA -0.201 4.259 4.460 0.001 0.000 0.276 206 C C 2.684 177.561 174.990 -0.188 0.000 1.236 206 C CA 1.586 60.482 59.018 -0.203 0.000 1.735 206 C CB -1.027 26.670 27.740 -0.072 0.000 2.031 206 C HN 0.538 nan 8.230 nan 0.000 0.474 207 K N 1.297 121.628 120.400 -0.115 0.000 2.103 207 K HA -0.170 4.150 4.320 0.001 0.000 0.207 207 K C 2.188 178.721 176.600 -0.112 0.000 1.048 207 K CA 1.992 58.223 56.287 -0.094 0.000 0.930 207 K CB -0.301 32.163 32.500 -0.059 0.000 0.716 207 K HN 0.696 nan 8.250 nan 0.000 0.444 208 S N 0.698 116.315 115.700 -0.138 0.000 2.395 208 S HA -0.007 4.463 4.470 0.001 0.000 0.225 208 S C 1.681 176.173 174.600 -0.180 0.000 1.027 208 S CA 0.625 58.748 58.200 -0.128 0.000 0.965 208 S CB 0.076 63.223 63.200 -0.088 0.000 0.812 208 S HN 0.047 nan 8.310 nan 0.000 0.482 209 K N 0.968 121.182 120.400 -0.310 0.000 2.487 209 K HA 0.127 4.448 4.320 0.001 0.000 0.192 209 K C 0.018 176.505 176.600 -0.188 0.000 1.027 209 K CA 0.631 56.740 56.287 -0.298 0.000 1.054 209 K CB -0.744 31.458 32.500 -0.497 0.000 0.824 209 K HN 0.452 nan 8.250 nan 0.000 0.510 210 D N 0.083 120.387 120.400 -0.160 0.000 2.775 210 D HA -0.169 4.472 4.640 0.001 0.000 0.235 210 D C -1.060 175.173 176.300 -0.111 0.000 1.120 210 D CA 0.396 54.328 54.000 -0.115 0.000 0.708 210 D CB -1.262 39.485 40.800 -0.089 0.000 1.084 210 D HN 0.199 nan 8.370 nan 0.000 0.434 211 I N 0.962 121.455 120.570 -0.129 0.000 2.474 211 I HA 0.410 4.581 4.170 0.001 0.000 0.294 211 I C 0.943 177.008 176.117 -0.086 0.000 1.005 211 I CA -1.315 59.922 61.300 -0.105 0.000 1.113 211 I CB 1.444 39.370 38.000 -0.123 0.000 1.289 211 I HN 0.080 nan 8.210 nan 0.000 0.436 212 I N 4.363 124.892 120.570 -0.068 0.000 2.532 212 I HA 0.446 4.616 4.170 0.001 0.000 0.292 212 I C -0.827 175.266 176.117 -0.039 0.000 1.014 212 I CA -0.603 60.662 61.300 -0.057 0.000 1.340 212 I CB 1.306 39.271 38.000 -0.058 0.000 1.422 212 I HN 0.369 nan 8.210 nan 0.000 0.528 213 L N 7.532 128.733 121.223 -0.037 0.000 2.265 213 L HA 0.525 4.865 4.340 0.001 0.000 0.289 213 L C -0.688 176.169 176.870 -0.022 0.000 1.033 213 L CA -0.352 54.472 54.840 -0.027 0.000 0.814 213 L CB 1.240 43.279 42.059 -0.034 0.000 1.203 213 L HN 0.535 nan 8.230 nan 0.000 0.423 214 V N 4.706 124.620 119.914 0.001 0.000 2.370 214 V HA 0.538 4.659 4.120 0.001 0.000 0.279 214 V C 0.386 176.487 176.094 0.012 0.000 1.029 214 V CA -0.316 61.997 62.300 0.022 0.000 0.870 214 V CB 1.287 33.149 31.823 0.065 0.000 0.984 214 V HN 0.942 nan 8.190 nan 0.000 0.451 215 S N 5.573 121.268 115.700 -0.008 0.000 2.578 215 S HA 0.780 5.251 4.470 0.001 0.000 0.283 215 S C -0.830 173.797 174.600 0.044 0.000 1.195 215 S CA -0.535 57.639 58.200 -0.044 0.000 1.050 215 S CB 1.252 64.417 63.200 -0.057 0.000 1.012 215 S HN 0.772 nan 8.310 nan 0.000 0.511 216 Y N -1.531 118.775 120.300 0.011 0.000 2.602 216 Y HA 0.679 5.230 4.550 0.001 0.000 0.342 216 Y C 0.432 176.356 175.900 0.039 0.000 1.029 216 Y CA -1.787 56.315 58.100 0.004 0.000 1.080 216 Y CB 0.251 38.718 38.460 0.012 0.000 1.284 216 Y HN 0.843 nan 8.280 nan 0.000 0.485 217 C N 1.285 120.732 119.300 0.244 0.000 4.397 217 C HA -0.266 4.194 4.460 0.001 0.000 0.291 217 C C 1.912 176.914 174.990 0.019 0.000 1.408 217 C CA 1.371 60.432 59.018 0.073 0.000 1.971 217 C CB -2.861 24.967 27.740 0.145 0.000 1.258 217 C HN 1.115 nan 8.230 nan 0.000 0.795 218 T N 0.197 114.771 114.554 0.033 0.000 2.665 218 T HA -0.191 4.159 4.350 0.001 0.000 0.268 218 T C 1.215 175.896 174.700 -0.030 0.000 1.035 218 T CA 1.860 63.979 62.100 0.033 0.000 1.151 218 T CB -0.072 68.800 68.868 0.007 0.000 0.862 218 T HN 0.714 nan 8.240 nan 0.000 0.438 219 L N 0.494 121.654 121.223 -0.104 0.000 2.728 219 L HA 0.382 4.723 4.340 0.001 0.000 0.235 219 L C 1.737 178.452 176.870 -0.258 0.000 1.197 219 L CA 0.102 54.856 54.840 -0.144 0.000 0.992 219 L CB -0.347 41.647 42.059 -0.109 0.000 1.263 219 L HN 0.508 nan 8.230 nan 0.000 0.484 220 G N -0.667 107.878 108.800 -0.425 0.000 2.176 220 G HA2 -0.332 3.628 3.960 0.001 0.000 0.253 220 G HA3 -0.332 3.628 3.960 0.001 0.000 0.253 220 G C 0.358 174.813 174.900 -0.742 0.000 0.979 220 G CA 0.316 44.973 45.100 -0.739 0.000 0.641 220 G HN 0.487 nan 8.290 nan 0.000 0.530 226 T N 0.113 114.626 114.554 -0.068 0.000 2.821 226 T HA 0.353 4.703 4.350 0.001 0.000 0.306 226 T C -0.197 174.490 174.700 -0.021 0.000 1.313 226 T CA -0.610 61.487 62.100 -0.004 0.000 1.012 226 T CB 1.066 69.970 68.868 0.060 0.000 1.298 226 T HN 0.575 nan 8.240 nan 0.000 0.502 227 W N 0.970 122.279 121.300 0.015 0.000 3.256 227 W HA 0.554 5.214 4.660 0.001 0.000 0.269 227 W C 0.570 177.099 176.519 0.017 0.000 1.310 227 W CA 0.038 57.391 57.345 0.014 0.000 1.673 227 W CB 0.232 29.699 29.460 0.011 0.000 1.115 227 W HN 0.664 nan 8.180 nan 0.000 0.686 228 V N -0.473 119.574 119.914 0.222 0.000 2.882 228 V HA 0.601 4.722 4.120 0.001 0.000 0.295 228 V C -0.368 175.790 176.094 0.107 0.000 1.273 228 V CA 0.196 62.587 62.300 0.153 0.000 0.949 228 V CB 1.353 33.259 31.823 0.139 0.000 1.071 228 V HN -0.047 nan 8.190 nan 0.000 0.432 229 D N 1.604 122.061 120.400 0.094 0.000 2.425 229 D HA 0.148 4.788 4.640 0.001 0.000 0.724 229 D C 0.367 176.722 176.300 0.091 0.000 0.518 229 D CA 0.508 54.562 54.000 0.091 0.000 1.232 229 D CB -0.403 40.456 40.800 0.098 0.000 1.282 229 D HN 1.461 nan 8.370 nan 0.000 0.336 230 Q N 0.554 120.400 119.800 0.077 0.000 2.692 230 Q HA -0.205 4.136 4.340 0.001 0.000 0.138 230 Q C 1.020 177.057 176.000 0.061 0.000 1.410 230 Q CA 2.124 57.962 55.803 0.059 0.000 0.589 230 Q CB -0.896 27.873 28.738 0.052 0.000 0.730 230 Q HN 1.068 nan 8.270 nan 0.000 0.319 231 K N -2.143 118.278 120.400 0.035 0.000 3.031 231 K HA -0.108 4.212 4.320 0.001 0.000 0.290 231 K C -0.012 176.494 176.600 -0.158 0.000 3.020 231 K CA 0.230 56.504 56.287 -0.021 0.000 1.588 231 K CB -0.997 31.619 32.500 0.195 0.000 3.223 231 K HN 0.528 nan 8.250 nan 0.000 0.272 232 S N 4.042 119.709 115.700 -0.054 0.000 3.373 232 S HA -0.094 4.376 4.470 0.001 0.000 0.158 232 S C -1.592 172.943 174.600 -0.108 0.000 0.370 232 S CA 0.307 58.480 58.200 -0.044 0.000 1.391 232 S CB -1.605 61.695 63.200 0.166 0.000 0.753 232 S HN 0.360 nan 8.310 nan 0.000 0.251 233 P HA 0.203 nan 4.420 nan 0.000 0.271 233 P C -0.013 177.334 177.300 0.078 0.000 1.216 233 P CA -0.444 62.594 63.100 -0.104 0.000 0.771 233 P CB 0.953 32.554 31.700 -0.165 0.000 0.864 234 V N 5.525 125.478 119.914 0.065 0.000 2.390 234 V HA -0.103 4.017 4.120 0.001 0.000 0.260 234 V C 2.090 178.210 176.094 0.042 0.000 1.043 234 V CA 0.114 62.448 62.300 0.056 0.000 1.047 234 V CB -0.287 31.544 31.823 0.013 0.000 1.066 234 V HN 0.545 nan 8.190 nan 0.000 0.481 235 L N 5.887 127.114 121.223 0.007 0.000 2.089 235 L HA -0.183 4.157 4.340 0.001 0.000 0.213 235 L C 1.843 178.620 176.870 -0.154 0.000 1.079 235 L CA 2.074 56.796 54.840 -0.196 0.000 0.758 235 L CB -0.322 41.516 42.059 -0.368 0.000 0.891 235 L HN 0.592 nan 8.230 nan 0.000 0.433 236 L N -0.779 120.382 121.223 -0.104 0.000 2.551 236 L HA -0.065 4.276 4.340 0.001 0.000 0.228 236 L C 1.190 178.034 176.870 -0.044 0.000 1.153 236 L CA 0.353 55.146 54.840 -0.078 0.000 0.851 236 L CB -0.597 41.420 42.059 -0.070 0.000 0.959 236 L HN 0.254 nan 8.230 nan 0.000 0.451 237 D N -1.115 119.270 120.400 -0.025 0.000 2.349 237 D HA -0.035 4.605 4.640 0.001 0.000 0.214 237 D C 0.658 176.963 176.300 0.008 0.000 1.063 237 D CA 0.237 54.232 54.000 -0.007 0.000 0.847 237 D CB 0.009 40.808 40.800 -0.001 0.000 0.933 237 D HN 0.140 nan 8.370 nan 0.000 0.513 238 D N 1.751 122.161 120.400 0.017 0.000 2.531 238 D HA -0.056 4.585 4.640 0.001 0.000 0.239 238 D C -1.206 175.107 176.300 0.022 0.000 1.144 238 D CA -1.051 52.978 54.000 0.048 0.000 0.869 238 D CB 1.879 42.722 40.800 0.071 0.000 1.160 238 D HN 0.023 nan 8.370 nan 0.000 0.484 239 P HA -0.165 nan 4.420 nan 0.000 0.215 239 P C 1.679 178.987 177.300 0.013 0.000 1.153 239 P CA 0.662 63.770 63.100 0.013 0.000 0.853 239 P CB 0.280 31.987 31.700 0.011 0.000 0.788 240 V N 0.328 120.254 119.914 0.019 0.000 2.287 240 V HA -0.225 3.896 4.120 0.001 0.000 0.248 240 V C 2.775 178.873 176.094 0.008 0.000 1.053 240 V CA 1.655 63.964 62.300 0.015 0.000 1.027 240 V CB -1.436 30.396 31.823 0.016 0.000 0.646 240 V HN 0.020 nan 8.190 nan 0.000 0.447 241 L N 0.248 121.469 121.223 -0.004 0.000 1.970 241 L HA -0.186 4.154 4.340 0.001 0.000 0.212 241 L C 2.467 179.334 176.870 -0.004 0.000 1.071 241 L CA 2.274 57.102 54.840 -0.020 0.000 0.751 241 L CB -0.999 41.031 42.059 -0.047 0.000 0.889 241 L HN 0.400 nan 8.230 nan 0.000 0.432 242 C N -0.448 118.850 119.300 -0.004 0.000 2.410 242 C HA -0.133 4.328 4.460 0.001 0.000 0.281 242 C C 2.923 177.918 174.990 0.008 0.000 1.318 242 C CA 0.454 59.471 59.018 -0.002 0.000 1.776 242 C CB -1.903 25.835 27.740 -0.005 0.000 1.942 242 C HN 0.717 nan 8.230 nan 0.000 0.508 243 A N 1.048 123.877 122.820 0.014 0.000 1.835 243 A HA -0.108 4.212 4.320 0.001 0.000 0.215 243 A C 2.000 179.610 177.584 0.043 0.000 1.199 243 A CA 1.647 53.696 52.037 0.020 0.000 0.615 243 A CB -0.656 18.356 19.000 0.020 0.000 0.838 243 A HN 0.543 nan 8.150 nan 0.000 0.444 244 I N -0.065 120.546 120.570 0.068 0.000 2.423 244 I HA -0.286 3.885 4.170 0.001 0.000 0.254 244 I C 2.854 179.081 176.117 0.184 0.000 1.151 244 I CA 0.882 62.273 61.300 0.153 0.000 1.421 244 I CB -0.354 37.737 38.000 0.152 0.000 1.079 244 I HN 0.400 nan 8.210 nan 0.000 0.431 245 A N 0.927 123.791 122.820 0.072 0.000 1.855 245 A HA -0.241 4.080 4.320 0.001 0.000 0.215 245 A C 2.402 180.002 177.584 0.026 0.000 1.191 245 A CA 1.706 53.757 52.037 0.023 0.000 0.613 245 A CB -0.546 18.445 19.000 -0.015 0.000 0.829 245 A HN 0.302 nan 8.150 nan 0.000 0.442 246 K N -0.045 120.364 120.400 0.016 0.000 2.113 246 K HA -0.247 4.073 4.320 0.001 0.000 0.208 246 K C 2.131 178.725 176.600 -0.009 0.000 1.047 246 K CA 2.028 58.313 56.287 -0.003 0.000 0.928 246 K CB -0.160 32.337 32.500 -0.005 0.000 0.716 246 K HN 0.493 nan 8.250 nan 0.000 0.446 247 K N -0.583 119.822 120.400 0.008 0.000 2.103 247 K HA -0.140 4.180 4.320 0.001 0.000 0.204 247 K C 1.253 177.769 176.600 -0.141 0.000 1.052 247 K CA 1.282 57.525 56.287 -0.072 0.000 0.945 247 K CB -0.030 32.410 32.500 -0.100 0.000 0.722 247 K HN 0.167 nan 8.250 nan 0.000 0.443 248 Y N 1.211 121.452 120.300 -0.098 0.000 2.490 248 Y HA 0.165 4.715 4.550 0.001 0.000 0.281 248 Y C -0.243 175.533 175.900 -0.207 0.000 1.174 248 Y CA 0.267 58.273 58.100 -0.156 0.000 1.295 248 Y CB 0.229 38.536 38.460 -0.255 0.000 1.062 248 Y HN -0.003 nan 8.280 nan 0.000 0.522 249 K N 0.396 120.774 120.400 -0.038 0.000 3.150 249 K HA -0.215 4.105 4.320 0.001 0.000 0.267 249 K C -0.476 176.053 176.600 -0.119 0.000 1.028 249 K CA 0.258 56.507 56.287 -0.065 0.000 0.753 249 K CB -1.467 31.002 32.500 -0.052 0.000 1.288 249 K HN 0.300 nan 8.250 nan 0.000 0.473 250 Q N -0.320 119.381 119.800 -0.165 0.000 2.962 250 Q HA 0.456 4.797 4.340 0.001 0.000 0.282 250 Q C 0.468 176.393 176.000 -0.126 0.000 1.058 250 Q CA -0.365 55.289 55.803 -0.248 0.000 0.854 250 Q CB 1.360 29.755 28.738 -0.572 0.000 1.441 250 Q HN 0.344 nan 8.270 nan 0.000 0.497 251 T N -3.079 111.418 114.554 -0.094 0.000 2.945 251 T HA 0.407 4.758 4.350 0.001 0.000 0.286 251 T C -2.108 172.573 174.700 -0.031 0.000 1.025 251 T CA -1.890 60.185 62.100 -0.043 0.000 1.039 251 T CB 1.466 70.323 68.868 -0.017 0.000 1.068 251 T HN 0.093 nan 8.240 nan 0.000 0.497 252 P HA -0.088 nan 4.420 nan 0.000 0.216 252 P C 1.705 178.995 177.300 -0.016 0.000 1.153 252 P CA 1.601 64.687 63.100 -0.023 0.000 0.858 252 P CB -0.264 31.418 31.700 -0.030 0.000 0.789 253 A N -0.906 121.906 122.820 -0.013 0.000 1.940 253 A HA -0.171 4.150 4.320 0.001 0.000 0.219 253 A C 2.203 179.804 177.584 0.029 0.000 1.176 253 A CA 1.442 53.477 52.037 -0.004 0.000 0.631 253 A CB -1.588 17.410 19.000 -0.004 0.000 0.814 253 A HN 0.136 nan 8.150 nan 0.000 0.446 254 L N -0.751 120.507 121.223 0.058 0.000 2.131 254 L HA -0.098 4.242 4.340 0.001 0.000 0.206 254 L C 2.435 179.440 176.870 0.226 0.000 1.087 254 L CA 0.724 55.648 54.840 0.140 0.000 0.767 254 L CB -0.349 41.824 42.059 0.189 0.000 0.917 254 L HN 0.250 nan 8.230 nan 0.000 0.441 255 V N -0.002 120.021 119.914 0.181 0.000 2.427 255 V HA -0.213 3.908 4.120 0.001 0.000 0.248 255 V C 2.729 178.876 176.094 0.089 0.000 1.051 255 V CA 1.605 64.012 62.300 0.178 0.000 1.048 255 V CB -0.808 31.051 31.823 0.060 0.000 0.666 255 V HN 0.444 nan 8.190 nan 0.000 0.456 256 A N -0.122 122.725 122.820 0.045 0.000 1.933 256 A HA -0.181 4.140 4.320 0.001 0.000 0.218 256 A C 2.161 179.787 177.584 0.070 0.000 1.175 256 A CA 2.051 54.109 52.037 0.035 0.000 0.628 256 A CB -0.478 18.512 19.000 -0.018 0.000 0.814 256 A HN 0.450 nan 8.150 nan 0.000 0.444 257 L N -0.868 120.372 121.223 0.028 0.000 2.072 257 L HA 0.029 4.369 4.340 0.001 0.000 0.205 257 L C 2.365 179.179 176.870 -0.093 0.000 1.079 257 L CA 1.986 56.814 54.840 -0.020 0.000 0.752 257 L CB -0.483 41.560 42.059 -0.026 0.000 0.906 257 L HN 0.319 nan 8.230 nan 0.000 0.436 258 R N -1.427 118.999 120.500 -0.123 0.000 2.096 258 R HA -0.256 4.085 4.340 0.001 0.000 0.235 258 R C 2.220 178.411 176.300 -0.182 0.000 1.127 258 R CA 1.827 57.749 56.100 -0.297 0.000 0.968 258 R CB -1.074 28.927 30.300 -0.498 0.000 0.861 258 R HN 0.546 nan 8.270 nan 0.000 0.440 259 Y N 0.715 120.920 120.300 -0.158 0.000 2.128 259 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 259 Y C 1.872 177.714 175.900 -0.097 0.000 1.154 259 Y CA 1.925 59.960 58.100 -0.108 0.000 1.149 259 Y CB -0.193 38.230 38.460 -0.063 0.000 0.976 259 Y HN 0.110 nan 8.280 nan 0.000 0.505 260 Q N 0.329 120.015 119.800 -0.189 0.000 2.084 260 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 260 Q C 2.506 178.366 176.000 -0.232 0.000 0.978 260 Q CA 1.815 57.472 55.803 -0.243 0.000 0.844 260 Q CB -0.751 27.927 28.738 -0.099 0.000 0.898 260 Q HN 0.565 nan 8.270 nan 0.000 0.426 261 L N 0.516 121.612 121.223 -0.211 0.000 1.994 261 L HA -0.240 4.101 4.340 0.001 0.000 0.208 261 L C 2.567 179.336 176.870 -0.169 0.000 1.071 261 L CA 1.408 56.131 54.840 -0.195 0.000 0.745 261 L CB -0.470 41.393 42.059 -0.326 0.000 0.892 261 L HN 0.259 nan 8.230 nan 0.000 0.431 262 Q N -0.061 119.616 119.800 -0.206 0.000 2.234 262 Q HA -0.204 4.136 4.340 0.001 0.000 0.206 262 Q C 1.906 177.809 176.000 -0.162 0.000 0.980 262 Q CA 1.382 57.090 55.803 -0.158 0.000 0.869 262 Q CB -0.064 28.587 28.738 -0.146 0.000 0.912 262 Q HN 0.558 nan 8.270 nan 0.000 0.436 263 R N -0.915 119.435 120.500 -0.249 0.000 2.320 263 R HA 0.178 4.519 4.340 0.001 0.000 0.211 263 R C 0.682 176.889 176.300 -0.154 0.000 0.931 263 R CA 0.686 56.650 56.100 -0.226 0.000 1.071 263 R CB 0.224 30.310 30.300 -0.358 0.000 1.025 263 R HN 0.144 nan 8.270 nan 0.000 0.495 264 G N 0.612 109.337 108.800 -0.124 0.000 2.130 264 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 264 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 264 G C -0.191 174.661 174.900 -0.080 0.000 0.999 264 G CA -0.019 45.030 45.100 -0.084 0.000 0.686 264 G HN 0.171 nan 8.290 nan 0.000 0.515 265 V N 0.236 120.092 119.914 -0.097 0.000 2.547 265 V HA 0.615 4.735 4.120 0.001 0.000 0.299 265 V C 0.668 176.730 176.094 -0.054 0.000 1.040 265 V CA -0.826 61.427 62.300 -0.079 0.000 0.913 265 V CB 2.085 33.847 31.823 -0.101 0.000 0.992 265 V HN 0.201 nan 8.190 nan 0.000 0.449 266 V N 6.926 126.822 119.914 -0.029 0.000 2.320 266 V HA 0.284 4.404 4.120 0.001 0.000 0.265 266 V C -2.256 173.833 176.094 -0.008 0.000 1.048 266 V CA -1.595 60.704 62.300 -0.002 0.000 0.865 266 V CB 1.099 32.935 31.823 0.023 0.000 1.043 266 V HN 0.769 nan 8.190 nan 0.000 0.474 267 P HA 0.313 nan 4.420 nan 0.000 0.274 267 P C -0.831 176.445 177.300 -0.039 0.000 1.231 267 P CA -0.479 62.607 63.100 -0.025 0.000 0.790 267 P CB 0.827 32.509 31.700 -0.029 0.000 0.951 268 L N 3.326 124.528 121.223 -0.035 0.000 2.329 268 L HA 0.564 4.904 4.340 0.001 0.000 0.279 268 L C -0.029 176.803 176.870 -0.062 0.000 1.014 268 L CA -0.393 54.402 54.840 -0.075 0.000 0.814 268 L CB 0.990 43.028 42.059 -0.035 0.000 1.257 268 L HN 0.341 nan 8.230 nan 0.000 0.424 269 I N 0.452 120.960 120.570 -0.104 0.000 3.239 269 I HA 0.789 4.960 4.170 0.001 0.000 0.314 269 I C -0.752 175.178 176.117 -0.311 0.000 1.126 269 I CA -0.872 60.355 61.300 -0.123 0.000 0.973 269 I CB 2.188 40.184 38.000 -0.007 0.000 1.252 269 I HN 0.530 nan 8.210 nan 0.000 0.463 270 R N 1.470 121.777 120.500 -0.322 0.000 2.572 270 R HA 0.644 4.985 4.340 0.001 0.000 0.273 270 R C -1.980 174.146 176.300 -0.291 0.000 1.168 270 R CA -0.190 55.596 56.100 -0.524 0.000 1.021 270 R CB 1.657 31.644 30.300 -0.521 0.000 1.249 270 R HN 0.929 nan 8.270 nan 0.000 0.423 271 S N 3.620 119.252 115.700 -0.114 0.000 2.546 271 S HA 0.556 5.026 4.470 0.001 0.000 0.272 271 S C -0.916 173.957 174.600 0.454 0.000 1.140 271 S CA -0.444 57.811 58.200 0.091 0.000 0.920 271 S CB 0.867 64.138 63.200 0.118 0.000 1.083 271 S HN 0.489 nan 8.310 nan 0.000 0.476 272 F N 2.439 122.416 119.950 0.045 0.000 2.639 272 F HA 0.407 4.934 4.527 0.001 0.000 0.302 272 F C 1.011 176.848 175.800 0.060 0.000 1.097 272 F CA -0.664 57.382 58.000 0.077 0.000 1.294 272 F CB -0.123 38.898 39.000 0.035 0.000 1.027 272 F HN 0.449 nan 8.300 nan 0.000 0.550 273 N N 0.873 119.713 118.700 0.234 0.000 2.444 273 N HA 0.266 5.007 4.740 0.001 0.000 0.262 273 N C 0.992 176.576 175.510 0.123 0.000 0.974 273 N CA 0.342 53.476 53.050 0.139 0.000 0.933 273 N CB 1.866 40.413 38.487 0.100 0.000 1.137 273 N HN 0.073 nan 8.380 nan 0.000 0.498 274 A N 4.463 127.339 122.820 0.092 0.000 2.024 274 A HA -0.144 4.177 4.320 0.001 0.000 0.220 274 A C 2.012 179.645 177.584 0.083 0.000 1.164 274 A CA 1.157 53.242 52.037 0.080 0.000 0.643 274 A CB -0.209 18.823 19.000 0.053 0.000 0.806 274 A HN 0.726 nan 8.150 nan 0.000 0.451 275 K N -0.193 120.252 120.400 0.074 0.000 2.137 275 K HA 0.007 4.327 4.320 0.001 0.000 0.202 275 K C 2.041 178.690 176.600 0.082 0.000 1.052 275 K CA 0.775 57.103 56.287 0.068 0.000 0.961 275 K CB -0.165 32.365 32.500 0.051 0.000 0.741 275 K HN 0.486 nan 8.250 nan 0.000 0.452 276 R N 0.240 120.793 120.500 0.088 0.000 2.153 276 R HA 0.090 4.431 4.340 0.001 0.000 0.218 276 R C 2.339 178.723 176.300 0.140 0.000 1.072 276 R CA 0.652 56.809 56.100 0.095 0.000 0.990 276 R CB -0.072 30.272 30.300 0.074 0.000 0.889 276 R HN 0.194 nan 8.270 nan 0.000 0.452 277 I N 0.761 121.431 120.570 0.166 0.000 2.252 277 I HA -0.263 3.907 4.170 0.001 0.000 0.245 277 I C 2.503 178.778 176.117 0.263 0.000 1.102 277 I CA 1.265 62.704 61.300 0.231 0.000 1.385 277 I CB -0.189 37.926 38.000 0.191 0.000 1.064 277 I HN 0.099 nan 8.210 nan 0.000 0.414 278 K N 0.661 121.168 120.400 0.177 0.000 2.155 278 K HA -0.175 4.145 4.320 0.001 0.000 0.203 278 K C 2.089 178.767 176.600 0.131 0.000 1.052 278 K CA 0.908 57.284 56.287 0.147 0.000 0.948 278 K CB 0.066 32.627 32.500 0.101 0.000 0.728 278 K HN 0.223 nan 8.250 nan 0.000 0.448 279 E N 0.919 121.193 120.200 0.122 0.000 2.038 279 E HA -0.204 4.146 4.350 0.001 0.000 0.195 279 E C 1.983 178.656 176.600 0.121 0.000 1.000 279 E CA 1.231 57.693 56.400 0.102 0.000 0.803 279 E CB -0.103 29.649 29.700 0.086 0.000 0.750 279 E HN 0.300 nan 8.360 nan 0.000 0.448 280 L N 0.695 122.014 121.223 0.161 0.000 2.261 280 L HA -0.176 4.164 4.340 0.001 0.000 0.216 280 L C 2.648 179.600 176.870 0.137 0.000 1.114 280 L CA 1.609 56.555 54.840 0.178 0.000 0.777 280 L CB -0.736 41.493 42.059 0.284 0.000 0.910 280 L HN 0.245 nan 8.230 nan 0.000 0.440 281 T N -3.872 110.753 114.554 0.119 0.000 3.113 281 T HA -0.148 4.203 4.350 0.001 0.000 0.263 281 T C 1.455 176.198 174.700 0.071 0.000 1.143 281 T CA 0.647 62.766 62.100 0.033 0.000 1.090 281 T CB -0.153 68.724 68.868 0.014 0.000 0.922 281 T HN 0.442 nan 8.240 nan 0.000 0.521 282 Q N 0.149 120.008 119.800 0.098 0.000 2.280 282 Q HA 0.353 4.693 4.340 0.001 0.000 0.201 282 Q C 2.047 178.140 176.000 0.154 0.000 0.890 282 Q CA -0.189 55.690 55.803 0.127 0.000 0.947 282 Q CB 0.264 29.077 28.738 0.125 0.000 1.081 282 Q HN 0.390 nan 8.270 nan 0.000 0.502 283 V N -0.094 119.864 119.914 0.072 0.000 2.546 283 V HA -0.233 3.888 4.120 0.001 0.000 0.254 283 V C 0.970 176.874 176.094 -0.316 0.000 1.076 283 V CA 1.738 63.989 62.300 -0.081 0.000 1.087 283 V CB -0.216 31.477 31.823 -0.217 0.000 0.674 283 V HN 0.377 nan 8.190 nan 0.000 0.470 284 F N -0.001 119.901 119.950 -0.080 0.000 2.773 284 F HA 0.222 4.749 4.527 0.001 0.000 0.304 284 F C 2.011 177.776 175.800 -0.058 0.000 1.129 284 F CA 0.383 58.307 58.000 -0.126 0.000 1.378 284 F CB -0.081 38.867 39.000 -0.088 0.000 1.095 284 F HN 0.220 nan 8.300 nan 0.000 0.565 285 E N -0.078 120.239 120.200 0.195 0.000 2.511 285 E HA -0.021 4.329 4.350 0.001 0.000 0.196 285 E C -0.225 176.579 176.600 0.340 0.000 1.066 285 E CA 0.268 56.817 56.400 0.248 0.000 0.871 285 E CB 0.142 29.984 29.700 0.237 0.000 0.863 285 E HN 0.402 nan 8.360 nan 0.000 0.520 286 F N -2.584 117.398 119.950 0.054 0.000 2.923 286 F HA 0.550 5.077 4.527 0.001 0.000 0.323 286 F C -1.245 174.567 175.800 0.019 0.000 1.189 286 F CA -1.257 56.777 58.000 0.057 0.000 0.930 286 F CB 1.072 40.109 39.000 0.062 0.000 1.414 286 F HN -0.437 nan 8.300 nan 0.000 0.496 287 Q N 0.887 120.735 119.800 0.080 0.000 2.416 287 Q HA 0.569 4.910 4.340 0.001 0.000 0.281 287 Q C -1.843 174.159 176.000 0.003 0.000 1.067 287 Q CA -0.924 54.831 55.803 -0.080 0.000 0.809 287 Q CB 3.457 32.221 28.738 0.043 0.000 1.418 287 Q HN 0.761 nan 8.270 nan 0.000 0.411 288 L N 1.590 122.755 121.223 -0.097 0.000 2.264 288 L HA 0.553 4.893 4.340 0.001 0.000 0.289 288 L C 0.133 177.072 176.870 0.116 0.000 1.044 288 L CA -0.597 54.214 54.840 -0.047 0.000 0.807 288 L CB 1.375 43.398 42.059 -0.059 0.000 1.192 288 L HN 0.629 nan 8.230 nan 0.000 0.425 289 A N 2.298 125.277 122.820 0.265 0.000 2.425 289 A HA 0.279 4.599 4.320 0.001 0.000 0.249 289 A C 1.338 179.009 177.584 0.144 0.000 1.084 289 A CA 0.060 52.214 52.037 0.195 0.000 0.781 289 A CB 0.480 19.607 19.000 0.212 0.000 1.019 289 A HN 0.912 nan 8.150 nan 0.000 0.490 290 S N 1.154 116.915 115.700 0.101 0.000 2.389 290 S HA -0.306 4.164 4.470 0.001 0.000 0.231 290 S C 1.654 176.307 174.600 0.089 0.000 1.052 290 S CA 1.743 59.994 58.200 0.085 0.000 1.053 290 S CB -0.577 62.660 63.200 0.063 0.000 0.886 290 S HN 0.894 nan 8.310 nan 0.000 0.456 291 E N 1.346 121.597 120.200 0.087 0.000 2.097 291 E HA -0.249 4.101 4.350 0.001 0.000 0.196 291 E C 1.416 178.070 176.600 0.090 0.000 1.000 291 E CA 1.586 58.032 56.400 0.076 0.000 0.804 291 E CB -0.207 29.533 29.700 0.066 0.000 0.740 291 E HN 0.524 nan 8.360 nan 0.000 0.454 292 D N -0.229 120.248 120.400 0.127 0.000 2.183 292 D HA -0.132 4.509 4.640 0.001 0.000 0.203 292 D C 1.972 178.334 176.300 0.103 0.000 0.969 292 D CA 0.693 54.775 54.000 0.137 0.000 0.842 292 D CB 0.005 40.949 40.800 0.240 0.000 0.957 292 D HN 0.269 nan 8.370 nan 0.000 0.484 293 M N 0.846 120.520 119.600 0.124 0.000 2.086 293 M HA -0.120 4.360 4.480 0.001 0.000 0.261 293 M C 1.960 178.349 176.300 0.149 0.000 1.067 293 M CA 1.154 56.558 55.300 0.173 0.000 1.116 293 M CB -0.604 32.092 32.600 0.160 0.000 1.348 293 M HN -0.113 nan 8.290 nan 0.000 0.407 294 K N 0.241 120.704 120.400 0.104 0.000 2.097 294 K HA -0.025 4.295 4.320 0.001 0.000 0.206 294 K C 2.052 178.681 176.600 0.049 0.000 1.049 294 K CA 1.510 57.844 56.287 0.079 0.000 0.933 294 K CB -0.958 31.579 32.500 0.062 0.000 0.717 294 K HN 0.352 nan 8.250 nan 0.000 0.442 295 A N 1.341 124.184 122.820 0.038 0.000 1.908 295 A HA -0.126 4.195 4.320 0.001 0.000 0.218 295 A C 2.359 179.925 177.584 -0.031 0.000 1.181 295 A CA 1.313 53.359 52.037 0.015 0.000 0.627 295 A CB -0.624 18.392 19.000 0.027 0.000 0.818 295 A HN 0.196 nan 8.150 nan 0.000 0.445 296 L N -0.683 120.484 121.223 -0.093 0.000 2.109 296 L HA -0.146 4.194 4.340 0.001 0.000 0.207 296 L C 2.053 178.752 176.870 -0.285 0.000 1.086 296 L CA 1.297 55.959 54.840 -0.296 0.000 0.760 296 L CB -0.566 41.124 42.059 -0.615 0.000 0.910 296 L HN 0.370 nan 8.230 nan 0.000 0.437 297 D N 0.223 120.570 120.400 -0.089 0.000 2.182 297 D HA -0.155 4.485 4.640 0.001 0.000 0.201 297 D C 2.044 178.367 176.300 0.038 0.000 0.986 297 D CA 1.530 55.570 54.000 0.067 0.000 0.847 297 D CB -0.004 40.885 40.800 0.149 0.000 0.942 297 D HN 0.439 nan 8.370 nan 0.000 0.467 298 G N 0.746 109.555 108.800 0.015 0.000 2.470 298 G HA2 -0.180 3.780 3.960 0.001 0.000 0.220 298 G HA3 -0.180 3.780 3.960 0.001 0.000 0.220 298 G C 1.602 176.522 174.900 0.034 0.000 1.121 298 G CA 0.149 45.264 45.100 0.024 0.000 0.766 298 G HN 0.169 nan 8.290 nan 0.000 0.553 299 L N 0.771 122.017 121.223 0.039 0.000 2.362 299 L HA 0.074 4.415 4.340 0.001 0.000 0.219 299 L C 1.266 178.239 176.870 0.171 0.000 1.134 299 L CA 0.016 54.927 54.840 0.120 0.000 0.807 299 L CB -0.897 41.268 42.059 0.177 0.000 0.927 299 L HN 0.141 nan 8.230 nan 0.000 0.447 300 N N 1.696 120.475 118.700 0.132 0.000 2.348 300 N HA -0.165 4.576 4.740 0.001 0.000 0.286 300 N C 1.095 176.657 175.510 0.087 0.000 1.371 300 N CA 0.345 53.478 53.050 0.139 0.000 0.966 300 N CB 0.169 38.715 38.487 0.098 0.000 1.356 300 N HN 0.371 nan 8.380 nan 0.000 0.490 301 R N 2.064 122.611 120.500 0.078 0.000 2.468 301 R HA 0.191 4.531 4.340 0.001 0.000 0.280 301 R C 0.169 176.498 176.300 0.049 0.000 0.963 301 R CA -0.268 55.828 56.100 -0.007 0.000 1.083 301 R CB -0.434 29.767 30.300 -0.166 0.000 1.200 301 R HN 0.421 nan 8.270 nan 0.000 0.541 302 N N 0.071 118.826 118.700 0.092 0.000 2.741 302 N HA -0.246 4.494 4.740 0.001 0.000 0.251 302 N C -1.075 174.489 175.510 0.089 0.000 1.112 302 N CA 0.613 53.705 53.050 0.070 0.000 0.750 302 N CB -1.038 37.467 38.487 0.029 0.000 1.119 302 N HN 0.481 nan 8.380 nan 0.000 0.561 303 F N 1.409 121.365 119.950 0.010 0.000 2.438 303 F HA 0.350 4.878 4.527 0.001 0.000 0.356 303 F C 0.719 176.537 175.800 0.030 0.000 1.099 303 F CA -0.359 57.625 58.000 -0.028 0.000 1.185 303 F CB 0.518 39.452 39.000 -0.110 0.000 1.115 303 F HN -0.086 nan 8.300 nan 0.000 0.526 304 R N 5.438 125.465 120.500 -0.788 0.000 2.338 304 R HA 0.158 4.498 4.340 0.001 0.000 0.317 304 R C -0.092 175.753 176.300 -0.758 0.000 0.968 304 R CA -0.492 55.322 56.100 -0.477 0.000 0.849 304 R CB 1.043 31.179 30.300 -0.273 0.000 1.128 304 R HN 0.807 nan 8.270 nan 0.000 0.448 305 Y N 0.944 121.148 120.300 -0.160 0.000 2.395 305 Y HA -0.119 4.431 4.550 0.001 0.000 0.293 305 Y C 1.196 177.115 175.900 0.031 0.000 1.123 305 Y CA 0.385 58.482 58.100 -0.004 0.000 1.227 305 Y CB -0.092 38.465 38.460 0.161 0.000 1.012 305 Y HN 0.629 nan 8.280 nan 0.000 0.552 306 N N 1.801 120.631 118.700 0.218 0.000 2.718 306 N HA -0.283 4.457 4.740 0.001 0.000 0.268 306 N C 0.285 175.948 175.510 0.255 0.000 0.965 306 N CA 0.727 53.933 53.050 0.259 0.000 0.817 306 N CB -1.264 37.355 38.487 0.220 0.000 0.914 306 N HN 0.508 nan 8.380 nan 0.000 0.558 307 N N -0.014 118.843 118.700 0.262 0.000 2.272 307 N HA -0.160 4.580 4.740 0.001 0.000 0.185 307 N C 1.084 176.703 175.510 0.182 0.000 1.014 307 N CA 1.430 54.596 53.050 0.193 0.000 0.870 307 N CB -0.072 38.504 38.487 0.148 0.000 0.975 307 N HN 0.588 nan 8.380 nan 0.000 0.433 308 A N 0.970 123.946 122.820 0.259 0.000 2.259 308 A HA 0.073 4.393 4.320 0.001 0.000 0.208 308 A C 0.839 178.576 177.584 0.256 0.000 1.201 308 A CA 0.057 52.258 52.037 0.273 0.000 0.824 308 A CB -0.124 19.130 19.000 0.423 0.000 0.838 308 A HN 0.165 nan 8.150 nan 0.000 0.485 309 K N -2.700 117.839 120.400 0.232 0.000 2.914 309 K HA -0.293 4.028 4.320 0.001 0.000 0.253 309 K C 0.480 177.198 176.600 0.196 0.000 0.986 309 K CA 1.229 57.622 56.287 0.177 0.000 0.730 309 K CB -1.871 30.681 32.500 0.088 0.000 1.228 309 K HN 0.779 nan 8.250 nan 0.000 0.483 310 Y N -0.305 120.111 120.300 0.193 0.000 2.153 310 Y HA 0.062 4.612 4.550 0.001 0.000 0.289 310 Y C 0.893 176.806 175.900 0.021 0.000 1.119 310 Y CA 0.969 59.114 58.100 0.076 0.000 1.116 310 Y CB 0.193 38.724 38.460 0.118 0.000 1.004 310 Y HN 0.018 nan 8.280 nan 0.000 0.501 311 F N 0.000 120.109 119.950 0.266 0.000 2.286 311 F HA 0.000 4.527 4.527 0.001 0.000 0.279 311 F CA 0.000 58.070 58.000 0.117 0.000 1.383 311 F CB 0.000 39.118 39.000 0.198 0.000 1.145 311 F HN 0.000 nan 8.300 nan 0.000 0.574