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 2ouh_1_B DATA FIRST_RESID 12 DATA SEQUENCE VFDIFELTGA ARKGSGRRLV KGPDPSSPAF RIEDANLIPP VPDDKFQDLV DATA SEQUENCE DAVRTEKGFL LLASLRQMKK TRGTLLALER KDHSGQVFSV VSNGKAGTLD DATA SEQUENCE LSLTVQGKQH VVSVEEALLA TGQWKSITLF VQEDRAQLYI DCEKMENAEL DATA SEQUENCE DVPIQSVFTR DLASIARLRI AKGGVNDNFQ GVLQNVRFVF GTTPEDILRN DATA SEQUENCE KGC 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.254 176.094 0.267 0.000 1.182 12 V CA 0.000 62.490 62.300 0.318 0.000 1.235 12 V CB 0.000 31.924 31.823 0.167 0.000 1.184 13 F N 3.261 123.387 119.950 0.292 0.000 2.335 13 F HA 0.405 4.941 4.527 0.014 0.000 0.365 13 F C 0.714 176.650 175.800 0.227 0.000 1.122 13 F CA -0.496 57.660 58.000 0.260 0.000 1.151 13 F CB 0.786 39.979 39.000 0.322 0.000 1.282 13 F HN 0.467 nan 8.300 nan 0.000 0.513 14 D N 4.378 124.938 120.400 0.267 0.000 2.325 14 D HA 0.083 4.732 4.640 0.016 0.000 0.251 14 D C 1.265 177.672 176.300 0.179 0.000 1.196 14 D CA -0.091 54.027 54.000 0.197 0.000 0.866 14 D CB 0.902 41.796 40.800 0.156 0.000 1.101 14 D HN 0.270 nan 8.370 nan 0.000 0.476 15 I N 4.036 124.668 120.570 0.104 0.000 2.226 15 I HA -0.228 3.951 4.170 0.016 0.000 0.245 15 I C 2.072 178.143 176.117 -0.077 0.000 1.100 15 I CA 0.887 62.186 61.300 -0.003 0.000 1.374 15 I CB -0.946 36.962 38.000 -0.153 0.000 1.057 15 I HN 0.473 nan 8.210 nan 0.000 0.413 16 F N 1.195 121.104 119.950 -0.070 0.000 2.146 16 F HA -0.189 4.348 4.527 0.016 0.000 0.298 16 F C 2.698 178.460 175.800 -0.062 0.000 1.096 16 F CA 1.191 59.062 58.000 -0.215 0.000 1.275 16 F CB -0.139 38.616 39.000 -0.409 0.000 1.008 16 F HN 0.114 nan 8.300 nan 0.000 0.480 17 E N 0.787 121.123 120.200 0.227 0.000 2.110 17 E HA -0.201 4.159 4.350 0.016 0.000 0.193 17 E C 2.166 178.842 176.600 0.127 0.000 0.988 17 E CA 0.900 57.404 56.400 0.173 0.000 0.804 17 E CB -0.154 29.636 29.700 0.151 0.000 0.745 17 E HN 0.407 nan 8.360 nan 0.000 0.458 18 L N 0.741 122.036 121.223 0.121 0.000 2.275 18 L HA -0.085 4.265 4.340 0.016 0.000 0.215 18 L C 2.077 179.000 176.870 0.088 0.000 1.119 18 L CA 1.167 56.073 54.840 0.110 0.000 0.790 18 L CB -0.618 41.532 42.059 0.152 0.000 0.919 18 L HN 0.349 nan 8.230 nan 0.000 0.443 19 T N -2.876 111.727 114.554 0.081 0.000 3.123 19 T HA 0.498 4.857 4.350 0.016 0.000 0.266 19 T C 0.383 175.137 174.700 0.090 0.000 1.170 19 T CA -0.027 62.114 62.100 0.067 0.000 0.978 19 T CB 0.819 69.713 68.868 0.044 0.000 2.402 19 T HN 0.070 nan 8.240 nan 0.000 0.525 20 G N -0.929 107.929 108.800 0.096 0.000 2.590 20 G HA2 0.636 4.606 3.960 0.016 0.000 0.310 20 G HA3 0.636 4.606 3.960 0.016 0.000 0.310 20 G C 0.087 175.096 174.900 0.181 0.000 1.347 20 G CA -0.299 44.872 45.100 0.119 0.000 0.963 20 G HN 0.952 nan 8.290 nan 0.000 0.494 21 A N 0.849 123.797 122.820 0.214 0.000 2.287 21 A HA 0.839 5.169 4.320 0.016 0.000 0.214 21 A C 0.958 178.624 177.584 0.137 0.000 1.228 21 A CA 1.155 53.361 52.037 0.283 0.000 0.939 21 A CB 0.261 19.453 19.000 0.320 0.000 0.992 21 A HN 2.017 nan 8.150 nan 0.000 0.502 22 A N -1.810 121.073 122.820 0.105 0.000 2.608 22 A HA 0.633 4.963 4.320 0.016 0.000 0.292 22 A C 0.482 178.103 177.584 0.060 0.000 1.066 22 A CA 0.036 52.113 52.037 0.066 0.000 0.676 22 A CB 0.412 19.441 19.000 0.048 0.000 1.277 22 A HN 0.585 nan 8.150 nan 0.000 0.413 23 R N -0.994 119.534 120.500 0.046 0.000 3.870 23 R HA -0.182 4.168 4.340 0.016 0.000 0.463 23 R C 0.165 176.491 176.300 0.043 0.000 0.790 23 R CA 2.142 58.267 56.100 0.040 0.000 1.576 23 R CB -1.406 28.918 30.300 0.040 0.000 2.233 23 R HN 0.724 nan 8.270 nan 0.000 0.463 24 K N -0.117 120.315 120.400 0.054 0.000 2.690 24 K HA 0.508 4.837 4.320 0.016 0.000 0.264 24 K C -1.367 175.274 176.600 0.068 0.000 1.040 24 K CA 0.211 56.531 56.287 0.055 0.000 0.946 24 K CB 1.725 34.258 32.500 0.055 0.000 1.268 24 K HN 0.288 nan 8.250 nan 0.000 0.473 25 G N 0.944 109.781 108.800 0.061 0.000 2.633 25 G HA2 0.470 4.440 3.960 0.016 0.000 0.299 25 G HA3 0.470 4.440 3.960 0.016 0.000 0.299 25 G C -1.818 173.119 174.900 0.061 0.000 1.501 25 G CA -0.408 44.735 45.100 0.073 0.000 0.887 25 G HN 0.355 nan 8.290 nan 0.000 0.561 26 S N -0.654 115.086 115.700 0.067 0.000 2.543 26 S HA 0.639 5.119 4.470 0.016 0.000 0.274 26 S C 0.677 175.317 174.600 0.067 0.000 1.149 26 S CA 0.928 59.162 58.200 0.057 0.000 0.866 26 S CB 1.021 64.248 63.200 0.045 0.000 1.111 26 S HN 2.723 nan 8.310 nan 0.000 0.457 27 G N 2.624 111.462 108.800 0.063 0.000 2.176 27 G HA2 -0.217 3.752 3.960 0.016 0.000 0.252 27 G HA3 -0.217 3.752 3.960 0.016 0.000 0.252 27 G C -0.368 174.591 174.900 0.099 0.000 1.024 27 G CA 0.887 46.030 45.100 0.072 0.000 0.755 27 G HN 1.116 nan 8.290 nan 0.000 0.507 28 R N -1.548 119.015 120.500 0.103 0.000 2.807 28 R HA 0.882 5.232 4.340 0.016 0.000 0.276 28 R C -0.312 176.035 176.300 0.078 0.000 0.979 28 R CA -1.364 54.822 56.100 0.143 0.000 0.928 28 R CB 1.385 31.816 30.300 0.218 0.000 1.191 28 R HN 0.158 nan 8.270 nan 0.000 0.471 29 R N 2.706 123.235 120.500 0.048 0.000 2.680 29 R HA 0.291 4.641 4.340 0.016 0.000 0.278 29 R C -1.062 175.161 176.300 -0.128 0.000 1.582 29 R CA -0.502 55.585 56.100 -0.021 0.000 1.177 29 R CB 0.786 31.089 30.300 0.006 0.000 1.232 29 R HN 0.749 nan 8.270 nan 0.000 0.528 30 L N 5.492 126.586 121.223 -0.215 0.000 2.742 30 L HA 0.034 4.383 4.340 0.016 0.000 0.275 30 L C 0.780 177.505 176.870 -0.241 0.000 1.141 30 L CA 0.080 54.694 54.840 -0.378 0.000 0.987 30 L CB -0.251 41.624 42.059 -0.307 0.000 1.319 30 L HN 0.360 nan 8.230 nan 0.000 0.478 31 V N 1.404 121.175 119.914 -0.239 0.000 3.417 31 V HA 0.685 4.815 4.120 0.016 0.000 0.297 31 V C -0.375 175.654 176.094 -0.107 0.000 1.271 31 V CA -0.999 61.236 62.300 -0.109 0.000 1.012 31 V CB 1.816 33.630 31.823 -0.016 0.000 1.241 31 V HN 0.710 nan 8.190 nan 0.000 0.477 32 K N -0.071 120.308 120.400 -0.034 0.000 2.318 32 K HA 0.873 5.202 4.320 0.016 0.000 0.249 32 K C -0.266 176.294 176.600 -0.067 0.000 0.942 32 K CA -0.172 56.077 56.287 -0.063 0.000 0.808 32 K CB 1.956 34.416 32.500 -0.067 0.000 1.189 32 K HN 1.143 nan 8.250 nan 0.000 0.428 33 G N 1.202 109.870 108.800 -0.219 0.000 3.013 33 G HA2 0.411 4.381 3.960 0.016 0.000 0.278 33 G HA3 0.411 4.381 3.960 0.016 0.000 0.278 33 G C -2.087 172.473 174.900 -0.565 0.000 1.353 33 G CA -1.898 42.844 45.100 -0.596 0.000 1.043 33 G HN 0.450 nan 8.290 nan 0.000 0.523 34 P HA -0.017 nan 4.420 nan 0.000 0.223 34 P C -0.095 177.053 177.300 -0.253 0.000 1.144 34 P CA 0.951 63.792 63.100 -0.432 0.000 0.783 34 P CB 0.334 31.785 31.700 -0.414 0.000 0.771 35 D N -0.762 119.495 120.400 -0.238 0.000 2.329 35 D HA 0.093 4.742 4.640 0.016 0.000 0.232 35 D C -1.530 174.700 176.300 -0.118 0.000 1.088 35 D CA -2.493 51.426 54.000 -0.136 0.000 0.835 35 D CB 1.246 41.989 40.800 -0.094 0.000 1.078 35 D HN 0.058 nan 8.370 nan 0.000 0.495 36 P HA -0.045 nan 4.420 nan 0.000 0.230 36 P C 0.800 178.067 177.300 -0.056 0.000 1.168 36 P CA 0.333 63.388 63.100 -0.075 0.000 0.793 36 P CB 0.237 31.898 31.700 -0.064 0.000 0.851 37 S N -0.870 114.804 115.700 -0.043 0.000 2.650 37 S HA 0.145 4.624 4.470 0.016 0.000 0.219 37 S C 0.718 175.308 174.600 -0.017 0.000 0.960 37 S CA -0.096 58.088 58.200 -0.026 0.000 0.925 37 S CB -0.986 62.204 63.200 -0.017 0.000 0.775 37 S HN 0.284 nan 8.310 nan 0.000 0.525 38 S N -0.267 115.418 115.700 -0.026 0.000 2.607 38 S HA 0.761 5.240 4.470 0.016 0.000 0.273 38 S C -3.559 171.016 174.600 -0.042 0.000 1.148 38 S CA -1.496 56.701 58.200 -0.006 0.000 0.833 38 S CB 0.914 64.133 63.200 0.031 0.000 1.130 38 S HN 0.106 nan 8.310 nan 0.000 0.470 39 P HA 0.658 nan 4.420 nan 0.000 0.282 39 P C -1.320 175.869 177.300 -0.184 0.000 1.249 39 P CA -0.399 62.581 63.100 -0.201 0.000 0.806 39 P CB 1.007 32.520 31.700 -0.310 0.000 0.984 40 A N 2.204 124.837 122.820 -0.312 0.000 2.365 40 A HA 0.766 5.096 4.320 0.016 0.000 0.318 40 A C -1.354 176.028 177.584 -0.337 0.000 1.091 40 A CA -0.435 51.551 52.037 -0.086 0.000 0.763 40 A CB 0.492 19.529 19.000 0.062 0.000 1.248 40 A HN 0.358 nan 8.150 nan 0.000 0.442 41 F N 0.892 120.742 119.950 -0.167 0.000 2.449 41 F HA 0.544 5.080 4.527 0.015 0.000 0.342 41 F C 0.616 176.404 175.800 -0.019 0.000 1.127 41 F CA -0.470 57.401 58.000 -0.215 0.000 0.975 41 F CB 1.848 40.480 39.000 -0.612 0.000 1.146 41 F HN 0.683 nan 8.300 nan 0.000 0.444 42 R N 4.202 124.788 120.500 0.144 0.000 2.234 42 R HA 0.416 4.765 4.340 0.016 0.000 0.324 42 R C -0.793 175.609 176.300 0.170 0.000 1.054 42 R CA -0.470 55.718 56.100 0.146 0.000 0.912 42 R CB 0.318 30.670 30.300 0.087 0.000 1.030 42 R HN 0.520 nan 8.270 nan 0.000 0.455 43 I N 5.444 126.140 120.570 0.210 0.000 2.421 43 I HA 0.027 4.206 4.170 0.016 0.000 0.291 43 I C 0.892 177.088 176.117 0.132 0.000 1.089 43 I CA 0.484 61.906 61.300 0.204 0.000 1.354 43 I CB 0.836 39.012 38.000 0.294 0.000 1.413 43 I HN 0.880 nan 8.210 nan 0.000 0.513 44 E N 3.349 123.614 120.200 0.107 0.000 2.134 44 E HA 0.002 4.362 4.350 0.016 0.000 0.194 44 E C -0.101 176.537 176.600 0.063 0.000 0.937 44 E CA 0.444 56.887 56.400 0.071 0.000 0.874 44 E CB 0.554 30.290 29.700 0.061 0.000 0.853 44 E HN 0.490 nan 8.360 nan 0.000 0.471 45 D N -0.376 120.066 120.400 0.069 0.000 2.405 45 D HA 0.278 4.928 4.640 0.016 0.000 0.264 45 D C 0.306 176.646 176.300 0.067 0.000 1.240 45 D CA -0.166 53.868 54.000 0.058 0.000 0.893 45 D CB 0.947 41.775 40.800 0.046 0.000 1.198 45 D HN 0.058 nan 8.370 nan 0.000 0.514 46 A N 3.204 126.069 122.820 0.076 0.000 2.042 46 A HA -0.261 4.068 4.320 0.016 0.000 0.222 46 A C 1.866 179.482 177.584 0.052 0.000 1.167 46 A CA 1.237 53.320 52.037 0.077 0.000 0.649 46 A CB -0.320 18.728 19.000 0.079 0.000 0.809 46 A HN 0.547 nan 8.150 nan 0.000 0.457 47 N N -0.049 118.677 118.700 0.044 0.000 2.289 47 N HA -0.064 4.686 4.740 0.016 0.000 0.184 47 N C 1.222 176.754 175.510 0.036 0.000 1.016 47 N CA 1.058 54.128 53.050 0.035 0.000 0.872 47 N CB -0.295 38.212 38.487 0.034 0.000 0.973 47 N HN 0.567 nan 8.380 nan 0.000 0.433 48 L N 0.656 121.905 121.223 0.044 0.000 2.612 48 L HA 0.244 4.593 4.340 0.016 0.000 0.230 48 L C 0.337 177.239 176.870 0.052 0.000 1.140 48 L CA 0.085 54.952 54.840 0.045 0.000 0.896 48 L CB -0.068 42.019 42.059 0.047 0.000 1.065 48 L HN -0.041 nan 8.230 nan 0.000 0.447 49 I N 1.206 121.808 120.570 0.054 0.000 2.331 49 I HA 0.244 4.424 4.170 0.016 0.000 0.292 49 I C -1.963 174.175 176.117 0.034 0.000 0.998 49 I CA -1.977 59.358 61.300 0.058 0.000 1.267 49 I CB 1.165 39.210 38.000 0.075 0.000 1.386 49 I HN -0.207 nan 8.210 nan 0.000 0.476 50 P HA 0.052 nan 4.420 nan 0.000 0.267 50 P C -2.429 174.870 177.300 -0.002 0.000 1.201 50 P CA -0.580 62.532 63.100 0.021 0.000 0.775 50 P CB -0.133 31.587 31.700 0.033 0.000 0.854 51 P HA 0.099 nan 4.420 nan 0.000 0.282 51 P C -0.706 176.570 177.300 -0.041 0.000 1.259 51 P CA -0.252 62.816 63.100 -0.054 0.000 0.826 51 P CB 0.678 32.339 31.700 -0.066 0.000 1.064 52 V N 3.243 123.116 119.914 -0.069 0.000 2.673 52 V HA 0.026 4.155 4.120 0.016 0.000 0.303 52 V C -1.804 174.307 176.094 0.027 0.000 1.046 52 V CA -0.747 61.551 62.300 -0.003 0.000 1.126 52 V CB -0.681 31.153 31.823 0.018 0.000 0.934 52 V HN 0.593 nan 8.190 nan 0.000 0.487 53 P HA 0.059 nan 4.420 nan 0.000 0.266 53 P C 0.395 177.772 177.300 0.127 0.000 1.195 53 P CA -0.040 63.108 63.100 0.079 0.000 0.768 53 P CB 0.434 32.181 31.700 0.078 0.000 0.838 54 D N 1.812 122.280 120.400 0.114 0.000 2.158 54 D HA -0.197 4.452 4.640 0.016 0.000 0.197 54 D C 1.363 177.755 176.300 0.153 0.000 0.995 54 D CA 1.488 55.583 54.000 0.159 0.000 0.846 54 D CB -0.362 40.502 40.800 0.106 0.000 0.941 54 D HN 0.567 nan 8.370 nan 0.000 0.456 55 D N 1.186 121.650 120.400 0.107 0.000 2.123 55 D HA -0.159 4.491 4.640 0.016 0.000 0.200 55 D C 1.655 178.019 176.300 0.106 0.000 0.976 55 D CA 0.868 54.916 54.000 0.080 0.000 0.831 55 D CB -0.417 40.416 40.800 0.056 0.000 0.974 55 D HN 0.139 nan 8.370 nan 0.000 0.469 56 K N -0.599 119.890 120.400 0.148 0.000 2.097 56 K HA -0.058 4.271 4.320 0.016 0.000 0.205 56 K C 2.033 178.820 176.600 0.312 0.000 1.050 56 K CA 0.786 57.201 56.287 0.213 0.000 0.938 56 K CB -0.331 32.288 32.500 0.198 0.000 0.718 56 K HN 0.071 nan 8.250 nan 0.000 0.442 57 F N 2.184 122.190 119.950 0.092 0.000 2.171 57 F HA -0.145 4.391 4.527 0.015 0.000 0.300 57 F C 2.045 177.826 175.800 -0.032 0.000 1.090 57 F CA 1.429 59.440 58.000 0.018 0.000 1.293 57 F CB -0.116 38.879 39.000 -0.007 0.000 1.013 57 F HN -0.009 nan 8.300 nan 0.000 0.486 58 Q N -0.149 119.507 119.800 -0.240 0.000 2.472 58 Q HA -0.108 4.242 4.340 0.016 0.000 0.208 58 Q C 0.961 176.824 176.000 -0.228 0.000 0.958 58 Q CA 0.795 56.376 55.803 -0.370 0.000 0.932 58 Q CB -0.094 28.525 28.738 -0.198 0.000 1.007 58 Q HN 0.419 nan 8.270 nan 0.000 0.508 59 D N 0.084 120.439 120.400 -0.074 0.000 2.213 59 D HA -0.103 4.547 4.640 0.016 0.000 0.205 59 D C 1.667 177.872 176.300 -0.158 0.000 0.961 59 D CA 0.336 54.365 54.000 0.049 0.000 0.853 59 D CB 0.125 41.112 40.800 0.312 0.000 0.967 59 D HN 0.160 nan 8.370 nan 0.000 0.496 60 L N 0.374 121.300 121.223 -0.496 0.000 2.005 60 L HA -0.095 4.254 4.340 0.016 0.000 0.207 60 L C 2.079 178.550 176.870 -0.665 0.000 1.072 60 L CA 1.289 55.477 54.840 -1.087 0.000 0.744 60 L CB -0.476 41.020 42.059 -0.938 0.000 0.895 60 L HN -0.126 nan 8.230 nan 0.000 0.433 61 V N 0.163 119.745 119.914 -0.552 0.000 2.469 61 V HA -0.311 3.818 4.120 0.016 0.000 0.251 61 V C 2.233 178.164 176.094 -0.272 0.000 1.064 61 V CA 1.932 64.030 62.300 -0.336 0.000 1.066 61 V CB -0.861 30.690 31.823 -0.453 0.000 0.667 61 V HN 0.488 nan 8.190 nan 0.000 0.461 62 D N 0.470 120.694 120.400 -0.293 0.000 2.084 62 D HA -0.071 4.579 4.640 0.016 0.000 0.196 62 D C 2.254 178.383 176.300 -0.286 0.000 0.985 62 D CA 1.657 55.522 54.000 -0.224 0.000 0.826 62 D CB -0.459 40.240 40.800 -0.168 0.000 0.978 62 D HN 0.413 nan 8.370 nan 0.000 0.456 63 A N 0.457 123.000 122.820 -0.463 0.000 2.024 63 A HA -0.122 4.208 4.320 0.016 0.000 0.220 63 A C 2.406 179.671 177.584 -0.531 0.000 1.164 63 A CA 1.105 52.696 52.037 -0.745 0.000 0.643 63 A CB -0.487 17.582 19.000 -1.550 0.000 0.806 63 A HN 0.159 nan 8.150 nan 0.000 0.451 64 V N -0.593 119.116 119.914 -0.342 0.000 2.407 64 V HA -0.154 3.975 4.120 0.016 0.000 0.245 64 V C 2.494 178.499 176.094 -0.147 0.000 1.041 64 V CA 1.729 63.937 62.300 -0.154 0.000 1.040 64 V CB -0.715 30.766 31.823 -0.570 0.000 0.671 64 V HN 0.504 nan 8.190 nan 0.000 0.455 65 R N -0.124 120.283 120.500 -0.155 0.000 2.139 65 R HA -0.160 4.189 4.340 0.016 0.000 0.243 65 R C 2.325 178.581 176.300 -0.073 0.000 1.145 65 R CA 2.013 58.058 56.100 -0.092 0.000 0.976 65 R CB -0.477 29.773 30.300 -0.083 0.000 0.866 65 R HN 0.553 nan 8.270 nan 0.000 0.449 66 T N -0.004 114.498 114.554 -0.087 0.000 2.643 66 T HA -0.140 4.219 4.350 0.016 0.000 0.256 66 T C 1.547 176.244 174.700 -0.005 0.000 1.061 66 T CA 0.993 63.062 62.100 -0.052 0.000 1.163 66 T CB -0.184 68.637 68.868 -0.078 0.000 0.865 66 T HN 0.322 nan 8.240 nan 0.000 0.407 67 E N 0.809 121.037 120.200 0.046 0.000 2.515 67 E HA -0.117 4.243 4.350 0.016 0.000 0.201 67 E C -0.060 176.558 176.600 0.030 0.000 1.071 67 E CA 0.329 56.794 56.400 0.109 0.000 0.880 67 E CB -0.040 29.836 29.700 0.292 0.000 0.828 67 E HN 0.029 nan 8.360 nan 0.000 0.540 68 K N -0.841 119.547 120.400 -0.021 0.000 3.016 68 K HA -0.202 4.127 4.320 0.016 0.000 0.262 68 K C -0.025 176.489 176.600 -0.143 0.000 1.043 68 K CA 1.052 57.297 56.287 -0.070 0.000 0.761 68 K CB -1.961 30.508 32.500 -0.052 0.000 1.230 68 K HN 0.492 nan 8.250 nan 0.000 0.485 69 G N -0.998 107.710 108.800 -0.154 0.000 2.351 69 G HA2 0.448 4.417 3.960 0.016 0.000 0.279 69 G HA3 0.448 4.417 3.960 0.016 0.000 0.279 69 G C -1.436 173.366 174.900 -0.163 0.000 1.297 69 G CA -0.366 44.532 45.100 -0.337 0.000 0.886 69 G HN 0.462 nan 8.290 nan 0.000 0.493 70 F N -2.377 117.404 119.950 -0.283 0.000 2.773 70 F HA 0.836 5.377 4.527 0.023 0.000 0.314 70 F C -1.782 173.939 175.800 -0.133 0.000 1.160 70 F CA -1.483 56.367 58.000 -0.249 0.000 0.920 70 F CB 1.571 40.463 39.000 -0.180 0.000 1.323 70 F HN 0.738 nan 8.300 nan 0.000 0.457 71 L N 2.918 124.263 121.223 0.202 0.000 2.316 71 L HA 0.698 5.048 4.340 0.016 0.000 0.280 71 L C -1.624 175.358 176.870 0.188 0.000 1.006 71 L CA -0.800 54.202 54.840 0.271 0.000 0.836 71 L CB 1.189 43.369 42.059 0.203 0.000 1.221 71 L HN 0.759 nan 8.230 nan 0.000 0.418 72 L N 5.836 127.184 121.223 0.208 0.000 2.280 72 L HA 0.598 4.947 4.340 0.016 0.000 0.287 72 L C -1.252 175.593 176.870 -0.042 0.000 1.023 72 L CA -0.135 54.672 54.840 -0.056 0.000 0.819 72 L CB 1.112 43.142 42.059 -0.048 0.000 1.212 72 L HN 0.485 nan 8.230 nan 0.000 0.420 73 L N 5.001 126.167 121.223 -0.094 0.000 2.344 73 L HA 0.951 5.301 4.340 0.016 0.000 0.272 73 L C -0.156 176.683 176.870 -0.052 0.000 1.035 73 L CA -0.381 54.440 54.840 -0.031 0.000 0.807 73 L CB 1.553 43.608 42.059 -0.006 0.000 1.237 73 L HN 0.803 nan 8.230 nan 0.000 0.442 74 A N 0.969 123.792 122.820 0.006 0.000 2.573 74 A HA 0.708 5.038 4.320 0.016 0.000 0.299 74 A C -1.206 176.440 177.584 0.104 0.000 1.060 74 A CA -0.533 51.517 52.037 0.022 0.000 0.736 74 A CB 1.059 20.033 19.000 -0.042 0.000 1.280 74 A HN 0.467 nan 8.150 nan 0.000 0.401 75 S N 0.658 116.471 115.700 0.189 0.000 2.473 75 S HA 0.807 5.287 4.470 0.016 0.000 0.307 75 S C -0.544 174.344 174.600 0.480 0.000 1.094 75 S CA -0.479 57.940 58.200 0.365 0.000 1.070 75 S CB 1.098 64.504 63.200 0.342 0.000 1.019 75 S HN 1.603 nan 8.310 nan 0.000 0.480 76 L N 0.590 122.034 121.223 0.369 0.000 2.469 76 L HA 0.801 5.151 4.340 0.016 0.000 0.256 76 L C -0.858 175.758 176.870 -0.424 0.000 1.006 76 L CA -0.955 53.871 54.840 -0.023 0.000 0.832 76 L CB 1.952 44.032 42.059 0.034 0.000 1.421 76 L HN 0.587 nan 8.230 nan 0.000 0.410 77 R N 1.826 121.931 120.500 -0.659 0.000 2.473 77 R HA 0.486 4.835 4.340 0.016 0.000 0.303 77 R C -1.484 174.694 176.300 -0.204 0.000 1.002 77 R CA -0.356 55.324 56.100 -0.701 0.000 0.884 77 R CB 1.495 31.034 30.300 -1.268 0.000 1.173 77 R HN 0.921 nan 8.270 nan 0.000 0.464 78 Q N 4.845 124.556 119.800 -0.148 0.000 2.365 78 Q HA 0.294 4.643 4.340 0.016 0.000 0.269 78 Q C -0.712 175.145 176.000 -0.238 0.000 1.061 78 Q CA -0.770 54.874 55.803 -0.264 0.000 0.816 78 Q CB 2.074 30.675 28.738 -0.229 0.000 1.325 78 Q HN 0.618 nan 8.270 nan 0.000 0.446 79 M N 3.103 122.535 119.600 -0.281 0.000 2.250 79 M HA 0.009 4.498 4.480 0.016 0.000 0.337 79 M C -0.343 175.865 176.300 -0.153 0.000 1.161 79 M CA 0.205 55.393 55.300 -0.187 0.000 1.088 79 M CB 0.411 32.900 32.600 -0.184 0.000 1.639 79 M HN 0.471 nan 8.290 nan 0.000 0.447 80 K N 3.792 124.129 120.400 -0.104 0.000 2.401 80 K HA 0.147 4.476 4.320 0.016 0.000 0.278 80 K C -0.358 176.197 176.600 -0.075 0.000 1.018 80 K CA -0.164 56.076 56.287 -0.078 0.000 0.981 80 K CB 0.310 32.778 32.500 -0.054 0.000 0.933 80 K HN 0.613 nan 8.250 nan 0.000 0.477 81 K N -0.181 120.180 120.400 -0.066 0.000 3.162 81 K HA -0.173 4.156 4.320 0.016 0.000 0.268 81 K C -1.069 175.489 176.600 -0.069 0.000 1.062 81 K CA 1.210 57.463 56.287 -0.057 0.000 0.769 81 K CB -1.972 30.502 32.500 -0.044 0.000 1.274 81 K HN 1.063 nan 8.250 nan 0.000 0.478 82 T N -2.372 112.127 114.554 -0.092 0.000 2.900 82 T HA 0.564 4.924 4.350 0.016 0.000 0.295 82 T C -0.339 174.301 174.700 -0.099 0.000 1.044 82 T CA -1.233 60.804 62.100 -0.105 0.000 0.995 82 T CB 1.701 70.477 68.868 -0.154 0.000 1.072 82 T HN 0.196 nan 8.240 nan 0.000 0.473 83 R N 1.126 121.581 120.500 -0.076 0.000 2.210 83 R HA 0.575 4.925 4.340 0.016 0.000 0.338 83 R C 0.342 176.606 176.300 -0.059 0.000 1.062 83 R CA -0.628 55.441 56.100 -0.051 0.000 0.902 83 R CB 1.008 31.288 30.300 -0.034 0.000 1.050 83 R HN 0.863 nan 8.270 nan 0.000 0.461 84 G N 1.930 110.706 108.800 -0.039 0.000 2.502 84 G HA2 0.206 4.175 3.960 0.016 0.000 0.311 84 G HA3 0.206 4.175 3.960 0.016 0.000 0.311 84 G C -0.365 174.662 174.900 0.212 0.000 1.270 84 G CA -0.408 44.703 45.100 0.017 0.000 0.948 84 G HN 0.362 nan 8.290 nan 0.000 0.487 85 T N 3.566 118.220 114.554 0.167 0.000 2.834 85 T HA 0.105 4.464 4.350 0.016 0.000 0.298 85 T C 1.726 176.494 174.700 0.113 0.000 0.966 85 T CA -0.149 62.010 62.100 0.098 0.000 1.141 85 T CB 1.137 70.020 68.868 0.026 0.000 0.905 85 T HN 0.331 nan 8.240 nan 0.000 0.535 86 L N 3.355 124.580 121.223 0.005 0.000 2.162 86 L HA 0.380 4.729 4.340 0.016 0.000 0.205 86 L C 0.840 177.610 176.870 -0.166 0.000 1.086 86 L CA 0.607 55.363 54.840 -0.140 0.000 0.778 86 L CB -0.217 41.762 42.059 -0.134 0.000 0.928 86 L HN 0.551 nan 8.230 nan 0.000 0.446 87 L N -3.160 117.992 121.223 -0.118 0.000 3.002 87 L HA 0.771 5.120 4.340 0.016 0.000 0.267 87 L C -2.201 174.608 176.870 -0.102 0.000 0.997 87 L CA -0.878 53.895 54.840 -0.112 0.000 0.961 87 L CB 1.745 43.740 42.059 -0.106 0.000 1.502 87 L HN -0.191 nan 8.230 nan 0.000 0.408 88 A N 1.696 124.466 122.820 -0.084 0.000 2.610 88 A HA 0.802 5.131 4.320 0.016 0.000 0.291 88 A C -2.204 175.341 177.584 -0.066 0.000 1.086 88 A CA -0.496 51.488 52.037 -0.090 0.000 0.677 88 A CB 1.852 20.785 19.000 -0.111 0.000 1.278 88 A HN 0.562 nan 8.150 nan 0.000 0.414 89 L N 2.071 123.277 121.223 -0.028 0.000 2.301 89 L HA 0.405 4.754 4.340 0.016 0.000 0.278 89 L C 0.240 177.060 176.870 -0.084 0.000 1.022 89 L CA 0.028 54.824 54.840 -0.073 0.000 0.854 89 L CB 0.896 42.954 42.059 -0.002 0.000 1.226 89 L HN 0.806 nan 8.230 nan 0.000 0.429 90 E N 3.935 124.063 120.200 -0.121 0.000 2.175 90 E HA 0.488 4.848 4.350 0.016 0.000 0.278 90 E C -0.592 175.946 176.600 -0.103 0.000 0.969 90 E CA -0.912 55.417 56.400 -0.119 0.000 0.796 90 E CB 1.287 30.903 29.700 -0.140 0.000 1.104 90 E HN 0.316 nan 8.360 nan 0.000 0.395 91 R N 2.635 123.082 120.500 -0.089 0.000 2.623 91 R HA 0.028 4.377 4.340 0.016 0.000 0.271 91 R C 0.732 177.010 176.300 -0.037 0.000 1.043 91 R CA 0.015 56.083 56.100 -0.054 0.000 1.083 91 R CB 0.556 30.831 30.300 -0.041 0.000 0.974 91 R HN 0.644 nan 8.270 nan 0.000 0.436 92 K N 1.405 121.802 120.400 -0.005 0.000 2.148 92 K HA -0.155 4.174 4.320 0.016 0.000 0.204 92 K C 0.756 177.392 176.600 0.060 0.000 1.050 92 K CA 1.958 58.260 56.287 0.026 0.000 0.942 92 K CB -0.037 32.476 32.500 0.023 0.000 0.724 92 K HN 0.668 nan 8.250 nan 0.000 0.446 93 D N -1.116 119.311 120.400 0.045 0.000 2.346 93 D HA -0.068 4.581 4.640 0.016 0.000 0.248 93 D C -0.130 176.238 176.300 0.114 0.000 1.173 93 D CA 0.025 54.062 54.000 0.061 0.000 0.878 93 D CB -0.290 40.530 40.800 0.033 0.000 0.919 93 D HN 0.196 nan 8.370 nan 0.000 0.513 94 H N -0.916 118.146 119.070 -0.014 0.000 2.932 94 H HA -0.280 4.286 4.556 0.016 0.000 0.290 94 H C 1.344 176.663 175.328 -0.015 0.000 1.108 94 H CA 0.913 56.952 56.048 -0.015 0.000 1.172 94 H CB -1.285 28.469 29.762 -0.013 0.000 1.325 94 H HN 0.406 nan 8.280 nan 0.000 0.354 95 S N -1.891 113.819 115.700 0.017 0.000 2.447 95 S HA 0.254 4.733 4.470 0.016 0.000 0.233 95 S C 1.378 175.951 174.600 -0.045 0.000 1.006 95 S CA 0.959 59.158 58.200 -0.002 0.000 0.957 95 S CB 0.698 63.897 63.200 -0.002 0.000 0.773 95 S HN 1.059 nan 8.310 nan 0.000 0.507 96 G N -0.323 108.421 108.800 -0.095 0.000 2.352 96 G HA2 0.274 4.243 3.960 0.016 0.000 0.283 96 G HA3 0.274 4.243 3.960 0.016 0.000 0.283 96 G C -2.183 172.653 174.900 -0.108 0.000 1.308 96 G CA -1.055 43.982 45.100 -0.106 0.000 0.892 96 G HN 0.254 nan 8.290 nan 0.000 0.504 97 Q N -0.188 119.559 119.800 -0.087 0.000 2.293 97 Q HA 0.481 4.830 4.340 0.016 0.000 0.261 97 Q C 1.104 177.080 176.000 -0.040 0.000 0.960 97 Q CA -0.457 55.302 55.803 -0.073 0.000 0.882 97 Q CB 2.451 31.142 28.738 -0.080 0.000 1.275 97 Q HN 0.961 nan 8.270 nan 0.000 0.445 98 V N -0.428 119.477 119.914 -0.015 0.000 3.590 98 V HA 0.372 4.502 4.120 0.016 0.000 0.265 98 V C 0.024 176.198 176.094 0.134 0.000 1.239 98 V CA 0.373 62.684 62.300 0.020 0.000 1.117 98 V CB -0.134 31.681 31.823 -0.013 0.000 0.818 98 V HN 0.607 nan 8.190 nan 0.000 0.451 99 F N 0.813 120.725 119.950 -0.064 0.000 2.708 99 F HA 0.680 5.215 4.527 0.014 0.000 0.309 99 F C -0.906 174.897 175.800 0.005 0.000 1.120 99 F CA 0.014 58.006 58.000 -0.013 0.000 0.978 99 F CB 1.520 40.505 39.000 -0.025 0.000 1.283 99 F HN 0.165 nan 8.300 nan 0.000 0.439 100 S N 3.234 118.346 115.700 -0.981 0.000 2.567 100 S HA 0.826 5.305 4.470 0.016 0.000 0.270 100 S C -2.405 171.762 174.600 -0.721 0.000 1.152 100 S CA -0.812 56.956 58.200 -0.720 0.000 0.835 100 S CB 1.615 64.634 63.200 -0.301 0.000 1.115 100 S HN 0.768 nan 8.310 nan 0.000 0.459 101 V N 1.849 121.520 119.914 -0.405 0.000 2.407 101 V HA 0.657 4.786 4.120 0.016 0.000 0.291 101 V C -0.872 175.161 176.094 -0.103 0.000 1.018 101 V CA -0.515 61.664 62.300 -0.201 0.000 0.842 101 V CB 1.386 33.154 31.823 -0.092 0.000 0.996 101 V HN 0.837 nan 8.190 nan 0.000 0.426 102 V N 3.677 123.555 119.914 -0.060 0.000 2.444 102 V HA 0.403 4.532 4.120 0.016 0.000 0.294 102 V C 0.297 176.403 176.094 0.020 0.000 1.022 102 V CA -0.451 61.842 62.300 -0.012 0.000 0.850 102 V CB 2.165 33.973 31.823 -0.025 0.000 0.992 102 V HN 0.848 nan 8.190 nan 0.000 0.426 103 S N 4.479 120.219 115.700 0.065 0.000 2.405 103 S HA 0.169 4.649 4.470 0.016 0.000 0.291 103 S C 0.137 174.756 174.600 0.032 0.000 1.137 103 S CA -0.404 57.838 58.200 0.071 0.000 1.061 103 S CB -0.270 63.019 63.200 0.148 0.000 1.001 103 S HN 0.737 nan 8.310 nan 0.000 0.507 104 N N 4.286 122.993 118.700 0.013 0.000 2.645 104 N HA 0.275 5.024 4.740 0.016 0.000 0.233 104 N C 1.057 176.559 175.510 -0.012 0.000 1.058 104 N CA -0.180 52.867 53.050 -0.005 0.000 0.942 104 N CB 0.708 39.192 38.487 -0.006 0.000 1.210 104 N HN 0.756 nan 8.380 nan 0.000 0.512 105 G N 2.171 110.954 108.800 -0.028 0.000 2.679 105 G HA2 -0.132 3.837 3.960 0.016 0.000 0.212 105 G HA3 -0.132 3.837 3.960 0.016 0.000 0.212 105 G C 1.130 176.012 174.900 -0.030 0.000 1.137 105 G CA 0.373 45.453 45.100 -0.034 0.000 0.787 105 G HN 0.494 nan 8.290 nan 0.000 0.534 106 K N -0.233 120.151 120.400 -0.027 0.000 2.367 106 K HA 0.363 4.692 4.320 0.016 0.000 0.194 106 K C 1.605 178.196 176.600 -0.015 0.000 1.027 106 K CA 0.452 56.725 56.287 -0.023 0.000 1.075 106 K CB 0.620 33.105 32.500 -0.024 0.000 0.845 106 K HN 0.241 nan 8.250 nan 0.000 0.529 107 A N 0.004 122.817 122.820 -0.012 0.000 2.653 107 A HA 0.315 4.645 4.320 0.016 0.000 0.248 107 A C 0.770 178.351 177.584 -0.005 0.000 1.211 107 A CA 0.298 52.330 52.037 -0.008 0.000 0.991 107 A CB 0.536 19.532 19.000 -0.006 0.000 1.252 107 A HN 0.183 nan 8.150 nan 0.000 0.593 108 G N 1.037 109.833 108.800 -0.005 0.000 2.359 108 G HA2 0.027 3.996 3.960 0.016 0.000 0.298 108 G HA3 0.027 3.996 3.960 0.016 0.000 0.298 108 G C 0.223 175.124 174.900 0.003 0.000 1.030 108 G CA 1.213 46.312 45.100 -0.001 0.000 1.149 108 G HN 1.914 nan 8.290 nan 0.000 0.512 109 T N -3.228 111.328 114.554 0.004 0.000 2.787 109 T HA 0.735 5.095 4.350 0.016 0.000 0.297 109 T C -0.874 173.834 174.700 0.013 0.000 1.221 109 T CA -0.891 61.213 62.100 0.007 0.000 1.006 109 T CB 2.404 71.274 68.868 0.004 0.000 1.328 109 T HN 1.283 nan 8.240 nan 0.000 0.509 110 L N 1.532 122.765 121.223 0.016 0.000 2.325 110 L HA 0.655 5.004 4.340 0.016 0.000 0.281 110 L C -1.549 175.330 176.870 0.015 0.000 1.004 110 L CA -0.253 54.599 54.840 0.021 0.000 0.823 110 L CB 1.309 43.386 42.059 0.030 0.000 1.236 110 L HN 0.683 nan 8.230 nan 0.000 0.415 111 D N 5.655 126.057 120.400 0.004 0.000 2.192 111 D HA 0.518 5.168 4.640 0.016 0.000 0.246 111 D C -0.744 175.546 176.300 -0.018 0.000 1.042 111 D CA 0.158 54.156 54.000 -0.002 0.000 0.847 111 D CB 2.143 42.937 40.800 -0.010 0.000 1.186 111 D HN 0.409 nan 8.370 nan 0.000 0.461 112 L N 1.464 122.691 121.223 0.006 0.000 2.343 112 L HA 0.391 4.740 4.340 0.016 0.000 0.278 112 L C -0.220 176.672 176.870 0.037 0.000 0.996 112 L CA -0.533 54.316 54.840 0.015 0.000 0.831 112 L CB 1.517 43.648 42.059 0.120 0.000 1.232 112 L HN 0.109 nan 8.230 nan 0.000 0.413 113 S N 3.957 119.631 115.700 -0.043 0.000 2.482 113 S HA 0.811 5.290 4.470 0.016 0.000 0.303 113 S C -0.638 174.060 174.600 0.163 0.000 1.091 113 S CA -0.564 57.656 58.200 0.033 0.000 1.057 113 S CB 1.887 65.067 63.200 -0.033 0.000 1.031 113 S HN 0.250 nan 8.310 nan 0.000 0.485 114 L N 2.212 123.564 121.223 0.216 0.000 2.386 114 L HA 0.543 4.893 4.340 0.016 0.000 0.271 114 L C 0.149 177.072 176.870 0.088 0.000 0.993 114 L CA -0.252 54.747 54.840 0.266 0.000 0.819 114 L CB 1.987 44.228 42.059 0.302 0.000 1.294 114 L HN 0.600 nan 8.230 nan 0.000 0.414 115 T N 1.418 116.000 114.554 0.045 0.000 3.427 115 T HA 0.317 4.677 4.350 0.016 0.000 0.306 115 T C -0.125 174.549 174.700 -0.043 0.000 1.733 115 T CA -0.353 61.710 62.100 -0.062 0.000 1.599 115 T CB 0.161 68.997 68.868 -0.053 0.000 0.964 115 T HN 0.165 nan 8.240 nan 0.000 0.701 116 V N 3.985 123.891 119.914 -0.014 0.000 2.521 116 V HA 0.099 4.229 4.120 0.016 0.000 0.286 116 V C 1.085 177.183 176.094 0.007 0.000 1.034 116 V CA -0.426 61.892 62.300 0.029 0.000 1.045 116 V CB 0.024 31.911 31.823 0.106 0.000 0.974 116 V HN 1.023 nan 8.190 nan 0.000 0.480 117 Q N 3.822 123.624 119.800 0.004 0.000 2.437 117 Q HA -0.289 4.060 4.340 0.016 0.000 0.354 117 Q C 0.837 176.828 176.000 -0.015 0.000 1.402 117 Q CA 0.832 56.635 55.803 0.001 0.000 1.020 117 Q CB -2.156 26.592 28.738 0.017 0.000 1.220 117 Q HN 1.692 nan 8.270 nan 0.000 0.368 118 G N 0.704 109.484 108.800 -0.034 0.000 2.322 118 G HA2 -0.408 3.562 3.960 0.016 0.000 0.264 118 G HA3 -0.408 3.562 3.960 0.016 0.000 0.264 118 G C 0.131 174.980 174.900 -0.084 0.000 0.992 118 G CA 0.871 45.943 45.100 -0.046 0.000 0.624 118 G HN 0.574 nan 8.290 nan 0.000 0.543 119 K N 1.281 121.613 120.400 -0.113 0.000 2.338 119 K HA 0.320 4.650 4.320 0.016 0.000 0.290 119 K C 0.391 176.647 176.600 -0.573 0.000 1.069 119 K CA -0.138 56.004 56.287 -0.241 0.000 0.941 119 K CB 0.900 33.346 32.500 -0.090 0.000 1.023 119 K HN 0.483 nan 8.250 nan 0.000 0.477 120 Q N 3.545 123.085 119.800 -0.434 0.000 2.274 120 Q HA 0.113 4.463 4.340 0.016 0.000 0.256 120 Q C -1.219 174.537 176.000 -0.406 0.000 0.927 120 Q CA -0.458 55.125 55.803 -0.368 0.000 0.939 120 Q CB 0.580 29.229 28.738 -0.147 0.000 1.201 120 Q HN 0.595 nan 8.270 nan 0.000 0.426 121 H N 1.962 121.054 119.070 0.037 0.000 2.727 121 H HA 0.474 5.040 4.556 0.016 0.000 0.330 121 H C -1.093 174.261 175.328 0.044 0.000 0.986 121 H CA -0.953 55.117 56.048 0.038 0.000 1.251 121 H CB 1.675 31.464 29.762 0.044 0.000 1.493 121 H HN 0.321 nan 8.280 nan 0.000 0.515 122 V N 3.789 123.784 119.914 0.135 0.000 2.628 122 V HA 0.476 4.605 4.120 0.016 0.000 0.306 122 V C -0.472 175.665 176.094 0.071 0.000 1.045 122 V CA -0.813 61.536 62.300 0.082 0.000 0.905 122 V CB 2.193 34.040 31.823 0.040 0.000 0.997 122 V HN 0.494 nan 8.190 nan 0.000 0.436 123 V N 2.794 122.743 119.914 0.059 0.000 2.925 123 V HA 0.692 4.821 4.120 0.016 0.000 0.311 123 V C -0.532 175.580 176.094 0.030 0.000 1.104 123 V CA -0.064 62.262 62.300 0.043 0.000 0.954 123 V CB 2.979 34.830 31.823 0.046 0.000 1.022 123 V HN 0.943 nan 8.190 nan 0.000 0.427 124 S N 3.717 119.428 115.700 0.019 0.000 2.498 124 S HA 0.528 5.008 4.470 0.016 0.000 0.317 124 S C -0.678 173.927 174.600 0.008 0.000 1.090 124 S CA -0.458 57.749 58.200 0.013 0.000 1.089 124 S CB 1.607 64.812 63.200 0.008 0.000 0.997 124 S HN 0.605 nan 8.310 nan 0.000 0.470 125 V N 4.370 124.289 119.914 0.008 0.000 2.387 125 V HA 0.143 4.273 4.120 0.016 0.000 0.260 125 V C 0.631 176.724 176.094 -0.001 0.000 1.054 125 V CA -0.345 61.955 62.300 0.000 0.000 0.967 125 V CB -0.306 31.517 31.823 0.001 0.000 1.036 125 V HN 0.806 nan 8.190 nan 0.000 0.481 126 E N 3.199 123.396 120.200 -0.005 0.000 2.416 126 E HA 0.176 4.536 4.350 0.016 0.000 0.254 126 E C 0.425 177.022 176.600 -0.005 0.000 1.241 126 E CA -0.341 56.056 56.400 -0.004 0.000 0.969 126 E CB 0.198 29.895 29.700 -0.005 0.000 0.999 126 E HN 0.699 nan 8.360 nan 0.000 0.481 127 E N -0.976 119.223 120.200 -0.002 0.000 2.238 127 E HA -0.258 4.101 4.350 0.016 0.000 0.219 127 E C -1.120 175.482 176.600 0.003 0.000 1.275 127 E CA 0.251 56.651 56.400 -0.000 0.000 0.714 127 E CB -1.162 28.536 29.700 -0.003 0.000 1.154 127 E HN 0.430 nan 8.360 nan 0.000 0.363 128 A N 1.512 124.336 122.820 0.006 0.000 2.842 128 A HA 0.437 4.766 4.320 0.016 0.000 0.339 128 A C -0.519 177.076 177.584 0.019 0.000 1.177 128 A CA -0.588 51.457 52.037 0.014 0.000 0.797 128 A CB 0.529 19.538 19.000 0.015 0.000 1.094 128 A HN 0.168 nan 8.150 nan 0.000 0.474 129 L N 3.158 124.392 121.223 0.019 0.000 2.295 129 L HA 0.383 4.733 4.340 0.016 0.000 0.288 129 L C -0.065 176.822 176.870 0.028 0.000 1.079 129 L CA -0.160 54.691 54.840 0.018 0.000 0.830 129 L CB 0.511 42.577 42.059 0.012 0.000 1.200 129 L HN 0.492 nan 8.230 nan 0.000 0.438 130 L N 4.933 126.175 121.223 0.031 0.000 2.638 130 L HA 0.385 4.735 4.340 0.016 0.000 0.232 130 L C 1.354 178.240 176.870 0.026 0.000 1.099 130 L CA 0.376 55.244 54.840 0.047 0.000 0.883 130 L CB -1.134 40.969 42.059 0.073 0.000 1.136 130 L HN 0.724 nan 8.230 nan 0.000 0.492 131 A N 0.494 123.315 122.820 0.001 0.000 3.168 131 A HA 0.508 4.838 4.320 0.016 0.000 0.260 131 A C 0.297 177.857 177.584 -0.040 0.000 1.598 131 A CA 0.016 52.032 52.037 -0.036 0.000 1.285 131 A CB -0.899 18.069 19.000 -0.053 0.000 1.149 131 A HN 0.225 nan 8.150 nan 0.000 0.630 132 T N -1.013 113.522 114.554 -0.031 0.000 2.949 132 T HA 0.491 4.851 4.350 0.016 0.000 0.287 132 T C 1.424 176.095 174.700 -0.048 0.000 1.034 132 T CA 0.071 62.155 62.100 -0.027 0.000 1.018 132 T CB 1.730 70.596 68.868 -0.003 0.000 1.135 132 T HN 0.395 nan 8.240 nan 0.000 0.532 133 G N 0.441 109.215 108.800 -0.042 0.000 2.882 133 G HA2 0.055 4.024 3.960 0.016 0.000 0.206 133 G HA3 0.055 4.024 3.960 0.016 0.000 0.206 133 G C 0.518 175.383 174.900 -0.059 0.000 1.155 133 G CA 0.084 45.149 45.100 -0.059 0.000 0.800 133 G HN 0.513 nan 8.290 nan 0.000 0.524 134 Q N -1.037 118.744 119.800 -0.032 0.000 2.293 134 Q HA 0.310 4.660 4.340 0.016 0.000 0.216 134 Q C -1.031 174.959 176.000 -0.015 0.000 1.003 134 Q CA -1.038 54.775 55.803 0.016 0.000 0.995 134 Q CB 0.874 29.659 28.738 0.077 0.000 1.172 134 Q HN 0.312 nan 8.270 nan 0.000 0.518 135 W N 0.879 122.210 121.300 0.052 0.000 2.331 135 W HA 0.335 5.003 4.660 0.014 0.000 0.306 135 W C 0.178 176.731 176.519 0.057 0.000 1.162 135 W CA -0.103 57.279 57.345 0.061 0.000 1.232 135 W CB 1.024 30.515 29.460 0.051 0.000 1.235 135 W HN 0.193 nan 8.180 nan 0.000 0.479 136 K N 2.131 122.731 120.400 0.334 0.000 2.350 136 K HA 0.705 5.034 4.320 0.016 0.000 0.241 136 K C -0.856 175.897 176.600 0.256 0.000 0.994 136 K CA -1.105 55.321 56.287 0.231 0.000 0.839 136 K CB 2.224 34.809 32.500 0.143 0.000 1.244 136 K HN 0.145 nan 8.250 nan 0.000 0.443 137 S N 1.650 117.456 115.700 0.177 0.000 2.594 137 S HA 0.477 4.956 4.470 0.016 0.000 0.296 137 S C -0.458 174.213 174.600 0.117 0.000 1.124 137 S CA -0.877 57.413 58.200 0.150 0.000 1.011 137 S CB 0.695 63.965 63.200 0.116 0.000 1.016 137 S HN 0.591 nan 8.310 nan 0.000 0.485 138 I N -0.176 120.458 120.570 0.106 0.000 2.750 138 I HA 0.822 5.001 4.170 0.016 0.000 0.308 138 I C -0.840 175.336 176.117 0.098 0.000 1.016 138 I CA -0.557 60.805 61.300 0.104 0.000 1.098 138 I CB 2.301 40.356 38.000 0.092 0.000 1.279 138 I HN 0.368 nan 8.210 nan 0.000 0.454 139 T N 6.242 120.880 114.554 0.140 0.000 2.963 139 T HA 0.418 4.777 4.350 0.016 0.000 0.328 139 T C -0.805 174.026 174.700 0.217 0.000 1.048 139 T CA -0.196 61.993 62.100 0.149 0.000 1.033 139 T CB 0.910 69.852 68.868 0.123 0.000 1.010 139 T HN 0.487 nan 8.240 nan 0.000 0.469 140 L N 4.790 126.119 121.223 0.178 0.000 2.277 140 L HA 0.657 5.006 4.340 0.016 0.000 0.284 140 L C -1.313 175.687 176.870 0.217 0.000 1.028 140 L CA -1.051 53.899 54.840 0.183 0.000 0.835 140 L CB 0.120 42.271 42.059 0.153 0.000 1.215 140 L HN 0.555 nan 8.230 nan 0.000 0.425 141 F N 6.011 125.982 119.950 0.035 0.000 2.385 141 F HA 0.630 5.174 4.527 0.027 0.000 0.360 141 F C -0.787 174.918 175.800 -0.157 0.000 1.122 141 F CA -0.623 57.349 58.000 -0.046 0.000 1.090 141 F CB 1.144 40.159 39.000 0.026 0.000 1.150 141 F HN 0.184 nan 8.300 nan 0.000 0.472 142 V N 6.544 125.939 119.914 -0.865 0.000 2.448 142 V HA 0.433 4.562 4.120 0.016 0.000 0.295 142 V C -0.703 174.746 176.094 -1.076 0.000 1.025 142 V CA -0.647 61.121 62.300 -0.887 0.000 0.859 142 V CB 1.477 32.700 31.823 -0.999 0.000 0.988 142 V HN 0.740 nan 8.190 nan 0.000 0.431 143 Q N 2.992 122.328 119.800 -0.773 0.000 2.275 143 Q HA 0.478 4.827 4.340 0.016 0.000 0.266 143 Q C -0.000 175.820 176.000 -0.300 0.000 1.002 143 Q CA -0.198 55.260 55.803 -0.575 0.000 0.761 143 Q CB 1.853 30.257 28.738 -0.557 0.000 1.255 143 Q HN 0.894 nan 8.270 nan 0.000 0.446 144 E N 1.467 121.532 120.200 -0.226 0.000 3.130 144 E HA -0.292 4.067 4.350 0.016 0.000 0.381 144 E C -0.417 176.112 176.600 -0.118 0.000 1.488 144 E CA 2.500 58.822 56.400 -0.131 0.000 1.362 144 E CB -0.853 28.793 29.700 -0.089 0.000 1.656 144 E HN 0.922 nan 8.360 nan 0.000 0.504 145 D N 0.784 121.131 120.400 -0.087 0.000 2.440 145 D HA 0.121 4.771 4.640 0.016 0.000 0.216 145 D C -0.157 176.103 176.300 -0.067 0.000 1.150 145 D CA 0.015 53.977 54.000 -0.062 0.000 0.832 145 D CB -0.003 40.773 40.800 -0.040 0.000 0.992 145 D HN 0.246 nan 8.370 nan 0.000 0.502 146 R N 0.489 120.929 120.500 -0.100 0.000 2.445 146 R HA 0.711 5.060 4.340 0.016 0.000 0.308 146 R C -0.705 175.519 176.300 -0.126 0.000 0.961 146 R CA -0.739 55.310 56.100 -0.084 0.000 0.862 146 R CB 2.209 32.476 30.300 -0.055 0.000 1.144 146 R HN 0.031 nan 8.270 nan 0.000 0.447 147 A N 2.749 125.522 122.820 -0.078 0.000 2.303 147 A HA 0.344 4.674 4.320 0.016 0.000 0.320 147 A C -0.886 176.681 177.584 -0.028 0.000 1.192 147 A CA -0.579 51.413 52.037 -0.076 0.000 0.821 147 A CB 1.345 20.324 19.000 -0.034 0.000 1.188 147 A HN 0.705 nan 8.150 nan 0.000 0.492 148 Q N 1.938 121.748 119.800 0.016 0.000 2.325 148 Q HA 0.628 4.978 4.340 0.016 0.000 0.270 148 Q C -2.010 174.007 176.000 0.029 0.000 1.020 148 Q CA -0.615 55.202 55.803 0.023 0.000 0.785 148 Q CB 1.649 30.481 28.738 0.156 0.000 1.259 148 Q HN 0.739 nan 8.270 nan 0.000 0.452 149 L N 4.133 125.295 121.223 -0.102 0.000 2.365 149 L HA 0.572 4.922 4.340 0.016 0.000 0.273 149 L C -2.060 174.702 176.870 -0.181 0.000 1.000 149 L CA -0.354 54.463 54.840 -0.038 0.000 0.819 149 L CB 1.486 43.544 42.059 -0.001 0.000 1.284 149 L HN 0.603 nan 8.230 nan 0.000 0.418 150 Y N 5.275 125.602 120.300 0.044 0.000 2.331 150 Y HA 0.533 5.073 4.550 -0.017 0.000 0.334 150 Y C -0.257 175.665 175.900 0.037 0.000 0.960 150 Y CA -0.612 57.508 58.100 0.033 0.000 1.130 150 Y CB 1.682 40.156 38.460 0.023 0.000 1.164 150 Y HN 0.383 nan 8.280 nan 0.000 0.458 151 I N 4.946 125.615 120.570 0.165 0.000 2.282 151 I HA 0.116 4.296 4.170 0.016 0.000 0.290 151 I C -0.164 176.024 176.117 0.118 0.000 1.090 151 I CA 0.197 61.570 61.300 0.122 0.000 1.231 151 I CB 0.169 38.219 38.000 0.083 0.000 1.434 151 I HN 0.831 nan 8.210 nan 0.000 0.487 152 D N 3.072 123.540 120.400 0.113 0.000 4.635 152 D HA -0.272 4.378 4.640 0.016 0.000 0.145 152 D C 0.733 177.079 176.300 0.076 0.000 0.678 152 D CA 1.790 55.842 54.000 0.086 0.000 1.200 152 D CB -0.575 40.272 40.800 0.079 0.000 0.687 152 D HN 0.548 nan 8.370 nan 0.000 0.557 153 C N 2.164 121.508 119.300 0.075 0.000 3.642 153 C HA 0.161 4.631 4.460 0.016 0.000 0.305 153 C C 0.807 175.853 174.990 0.092 0.000 1.492 153 C CA -0.207 58.849 59.018 0.064 0.000 1.809 153 C CB -0.246 27.515 27.740 0.035 0.000 2.639 153 C HN 0.359 nan 8.230 nan 0.000 0.672 154 E N 2.058 122.320 120.200 0.102 0.000 2.602 154 E HA 0.244 4.604 4.350 0.016 0.000 0.255 154 E C -0.469 176.200 176.600 0.115 0.000 1.268 154 E CA -0.502 55.953 56.400 0.092 0.000 1.007 154 E CB 0.274 30.011 29.700 0.063 0.000 1.208 154 E HN 0.477 nan 8.360 nan 0.000 0.584 155 K N 0.312 120.750 120.400 0.064 0.000 2.526 155 K HA -0.202 4.127 4.320 0.016 0.000 0.267 155 K C 0.230 176.796 176.600 -0.056 0.000 1.009 155 K CA 0.536 56.836 56.287 0.021 0.000 1.120 155 K CB -0.133 32.367 32.500 0.000 0.000 0.797 155 K HN 0.619 nan 8.250 nan 0.000 0.476 156 M N 3.711 123.222 119.600 -0.147 0.000 2.264 156 M HA 0.054 4.544 4.480 0.016 0.000 0.340 156 M C -0.883 175.248 176.300 -0.282 0.000 1.420 156 M CA 0.157 55.176 55.300 -0.469 0.000 1.254 156 M CB 0.491 32.804 32.600 -0.479 0.000 1.575 156 M HN 0.567 nan 8.290 nan 0.000 0.452 157 E N 4.495 124.547 120.200 -0.247 0.000 2.146 157 E HA 0.315 4.675 4.350 0.016 0.000 0.282 157 E C -1.158 175.367 176.600 -0.126 0.000 0.989 157 E CA -0.231 56.088 56.400 -0.135 0.000 0.799 157 E CB 1.057 30.708 29.700 -0.081 0.000 1.088 157 E HN 0.721 nan 8.360 nan 0.000 0.397 158 N N 0.601 119.249 118.700 -0.086 0.000 2.483 158 N HA 0.745 5.494 4.740 0.016 0.000 0.285 158 N C -1.025 174.464 175.510 -0.034 0.000 1.210 158 N CA -0.604 52.411 53.050 -0.059 0.000 0.931 158 N CB 1.700 40.158 38.487 -0.048 0.000 1.220 158 N HN 0.513 nan 8.380 nan 0.000 0.542 159 A N -0.011 122.794 122.820 -0.024 0.000 2.606 159 A HA 0.594 4.923 4.320 0.016 0.000 0.293 159 A C -1.569 176.007 177.584 -0.012 0.000 1.082 159 A CA -0.498 51.531 52.037 -0.013 0.000 0.685 159 A CB 1.439 20.437 19.000 -0.003 0.000 1.284 159 A HN 0.569 nan 8.150 nan 0.000 0.408 160 E N 1.021 121.216 120.200 -0.008 0.000 2.113 160 E HA 0.588 4.948 4.350 0.016 0.000 0.273 160 E C -1.000 175.599 176.600 -0.002 0.000 0.924 160 E CA -0.250 56.144 56.400 -0.010 0.000 0.764 160 E CB 0.778 30.470 29.700 -0.013 0.000 1.104 160 E HN 0.541 nan 8.360 nan 0.000 0.406 161 L N 3.562 124.783 121.223 -0.002 0.000 2.417 161 L HA 0.213 4.562 4.340 0.016 0.000 0.268 161 L C 0.780 177.646 176.870 -0.007 0.000 1.158 161 L CA -0.279 54.571 54.840 0.018 0.000 0.819 161 L CB 0.744 42.821 42.059 0.030 0.000 1.112 161 L HN 0.635 nan 8.230 nan 0.000 0.458 162 D N 0.418 120.809 120.400 -0.016 0.000 2.347 162 D HA 0.048 4.697 4.640 0.016 0.000 0.215 162 D C -0.117 176.113 176.300 -0.117 0.000 0.976 162 D CA 0.526 54.467 54.000 -0.099 0.000 0.884 162 D CB 0.399 41.073 40.800 -0.210 0.000 0.915 162 D HN 0.281 nan 8.370 nan 0.000 0.526 163 V N -4.026 115.864 119.914 -0.040 0.000 3.178 163 V HA 0.559 4.689 4.120 0.016 0.000 0.302 163 V C -2.929 173.172 176.094 0.012 0.000 1.262 163 V CA -2.048 60.243 62.300 -0.015 0.000 1.030 163 V CB 1.966 33.804 31.823 0.025 0.000 1.074 163 V HN -0.279 nan 8.190 nan 0.000 0.438 164 P HA 0.235 nan 4.420 nan 0.000 0.268 164 P C 0.812 178.122 177.300 0.017 0.000 1.205 164 P CA 0.072 63.168 63.100 -0.007 0.000 0.771 164 P CB 1.347 33.039 31.700 -0.014 0.000 0.858 165 I N 2.877 123.439 120.570 -0.014 0.000 2.151 165 I HA -0.305 3.875 4.170 0.016 0.000 0.243 165 I C 2.377 178.555 176.117 0.103 0.000 1.080 165 I CA 1.782 63.093 61.300 0.018 0.000 1.339 165 I CB -0.766 37.164 38.000 -0.117 0.000 1.039 165 I HN 0.408 nan 8.210 nan 0.000 0.409 166 Q N 0.279 120.100 119.800 0.034 0.000 2.297 166 Q HA -0.202 4.147 4.340 0.016 0.000 0.208 166 Q C 1.977 178.043 176.000 0.110 0.000 0.981 166 Q CA 1.951 57.799 55.803 0.074 0.000 0.876 166 Q CB -1.472 27.267 28.738 0.001 0.000 0.921 166 Q HN 0.709 nan 8.270 nan 0.000 0.446 167 S N -0.261 115.486 115.700 0.078 0.000 2.469 167 S HA -0.047 4.433 4.470 0.016 0.000 0.238 167 S C 1.851 176.483 174.600 0.053 0.000 0.998 167 S CA 0.875 59.110 58.200 0.059 0.000 0.957 167 S CB -0.146 63.086 63.200 0.054 0.000 0.764 167 S HN 0.207 nan 8.310 nan 0.000 0.514 168 V N -0.194 119.760 119.914 0.066 0.000 2.795 168 V HA 0.332 4.462 4.120 0.016 0.000 0.243 168 V C 0.271 176.277 176.094 -0.146 0.000 1.069 168 V CA 0.330 62.604 62.300 -0.044 0.000 1.089 168 V CB -0.328 31.439 31.823 -0.095 0.000 0.756 168 V HN 0.524 nan 8.190 nan 0.000 0.471 169 F N 1.784 121.677 119.950 -0.096 0.000 2.662 169 F HA 0.219 4.757 4.527 0.020 0.000 0.365 169 F C 1.016 176.750 175.800 -0.109 0.000 1.222 169 F CA 0.298 58.222 58.000 -0.126 0.000 1.315 169 F CB -0.452 38.452 39.000 -0.160 0.000 1.711 169 F HN -0.042 nan 8.300 nan 0.000 0.651 170 T N 1.742 116.287 114.554 -0.016 0.000 2.899 170 T HA 0.209 4.568 4.350 0.016 0.000 0.295 170 T C 0.498 175.171 174.700 -0.044 0.000 1.033 170 T CA -0.638 61.450 62.100 -0.020 0.000 1.084 170 T CB 0.562 69.414 68.868 -0.027 0.000 0.979 170 T HN 0.499 nan 8.240 nan 0.000 0.532 171 R N 2.485 122.962 120.500 -0.038 0.000 2.570 171 R HA 0.042 4.391 4.340 0.016 0.000 0.277 171 R C -0.095 176.174 176.300 -0.052 0.000 1.039 171 R CA 0.536 56.604 56.100 -0.052 0.000 1.065 171 R CB 0.011 30.288 30.300 -0.039 0.000 0.964 171 R HN 0.849 nan 8.270 nan 0.000 0.428 172 D N 2.392 122.753 120.400 -0.064 0.000 2.947 172 D HA -0.203 4.447 4.640 0.016 0.000 0.224 172 D C 0.590 176.866 176.300 -0.040 0.000 1.132 172 D CA 0.930 54.903 54.000 -0.046 0.000 0.801 172 D CB -1.064 39.720 40.800 -0.027 0.000 1.097 172 D HN 0.448 nan 8.370 nan 0.000 0.431 173 L N -0.065 121.115 121.223 -0.071 0.000 2.179 173 L HA 0.203 4.552 4.340 0.016 0.000 0.208 173 L C 2.182 179.083 176.870 0.053 0.000 1.096 173 L CA 2.088 56.902 54.840 -0.043 0.000 0.779 173 L CB -0.155 41.835 42.059 -0.115 0.000 0.922 173 L HN 0.138 nan 8.230 nan 0.000 0.443 174 A N -1.561 121.268 122.820 0.014 0.000 2.264 174 A HA 0.003 4.333 4.320 0.016 0.000 0.207 174 A C 2.004 179.660 177.584 0.121 0.000 1.196 174 A CA 1.252 53.397 52.037 0.180 0.000 0.778 174 A CB -0.596 18.449 19.000 0.075 0.000 0.779 174 A HN 0.510 nan 8.150 nan 0.000 0.483 175 S N -0.918 114.819 115.700 0.062 0.000 2.505 175 S HA 0.149 4.629 4.470 0.016 0.000 0.216 175 S C 1.433 176.054 174.600 0.035 0.000 1.018 175 S CA 0.568 58.791 58.200 0.040 0.000 0.911 175 S CB -0.086 63.124 63.200 0.017 0.000 0.818 175 S HN 0.819 nan 8.310 nan 0.000 0.497 176 I N -2.133 118.460 120.570 0.038 0.000 4.139 176 I HA 0.650 4.830 4.170 0.016 0.000 0.320 176 I C 0.415 176.543 176.117 0.018 0.000 1.290 176 I CA -0.381 60.932 61.300 0.022 0.000 1.253 176 I CB 0.471 38.476 38.000 0.008 0.000 1.122 176 I HN 0.104 nan 8.210 nan 0.000 0.421 177 A N 1.798 124.643 122.820 0.041 0.000 2.566 177 A HA 0.891 5.220 4.320 0.016 0.000 0.292 177 A C -0.964 176.591 177.584 -0.048 0.000 1.112 177 A CA -0.873 51.161 52.037 -0.005 0.000 0.707 177 A CB 1.372 20.360 19.000 -0.020 0.000 1.302 177 A HN 0.384 nan 8.150 nan 0.000 0.409 178 R N 0.283 120.669 120.500 -0.190 0.000 2.744 178 R HA 0.730 5.080 4.340 0.016 0.000 0.279 178 R C -1.451 174.546 176.300 -0.505 0.000 0.977 178 R CA -0.824 55.047 56.100 -0.381 0.000 0.906 178 R CB 1.396 31.580 30.300 -0.195 0.000 1.197 178 R HN 0.596 nan 8.270 nan 0.000 0.463 179 L N 2.508 123.262 121.223 -0.781 0.000 2.313 179 L HA 0.396 4.746 4.340 0.016 0.000 0.282 179 L C -0.670 176.039 176.870 -0.268 0.000 1.092 179 L CA 0.032 54.556 54.840 -0.527 0.000 0.831 179 L CB 0.298 41.998 42.059 -0.598 0.000 1.159 179 L HN 0.618 nan 8.230 nan 0.000 0.442 180 R N 5.194 125.584 120.500 -0.184 0.000 2.778 180 R HA 0.552 4.902 4.340 0.016 0.000 0.277 180 R C -1.054 175.166 176.300 -0.134 0.000 0.977 180 R CA -0.874 55.146 56.100 -0.132 0.000 0.950 180 R CB 2.198 32.437 30.300 -0.102 0.000 1.165 180 R HN 0.772 nan 8.270 nan 0.000 0.474 181 I N 0.696 121.179 120.570 -0.145 0.000 2.433 181 I HA 0.307 4.486 4.170 0.016 0.000 0.292 181 I C 0.481 176.532 176.117 -0.110 0.000 1.001 181 I CA 0.406 61.580 61.300 -0.210 0.000 1.119 181 I CB 1.493 39.222 38.000 -0.450 0.000 1.289 181 I HN 0.899 nan 8.210 nan 0.000 0.438 182 A N 4.795 127.558 122.820 -0.096 0.000 3.396 182 A HA -0.283 4.046 4.320 0.016 0.000 0.267 182 A C 0.626 178.248 177.584 0.063 0.000 1.139 182 A CA 1.375 53.428 52.037 0.028 0.000 1.115 182 A CB -1.898 17.164 19.000 0.103 0.000 1.133 182 A HN 0.695 nan 8.150 nan 0.000 0.920 183 K N 0.311 120.714 120.400 0.005 0.000 2.264 183 K HA 0.476 4.805 4.320 0.016 0.000 0.277 183 K C 0.969 177.561 176.600 -0.014 0.000 1.067 183 K CA 0.360 56.648 56.287 0.002 0.000 0.900 183 K CB 0.323 32.812 32.500 -0.019 0.000 1.124 183 K HN 0.531 nan 8.250 nan 0.000 0.469 184 G N 2.202 111.002 108.800 -0.000 0.000 2.574 184 G HA2 0.336 4.305 3.960 0.016 0.000 0.248 184 G HA3 0.336 4.305 3.960 0.016 0.000 0.248 184 G C 0.482 175.362 174.900 -0.033 0.000 1.422 184 G CA -0.261 44.829 45.100 -0.017 0.000 1.051 184 G HN 0.687 nan 8.290 nan 0.000 0.560 185 G N -1.559 107.220 108.800 -0.035 0.000 3.056 185 G HA2 0.204 4.173 3.960 0.016 0.000 0.175 185 G HA3 0.204 4.173 3.960 0.016 0.000 0.175 185 G C 1.337 176.221 174.900 -0.026 0.000 1.894 185 G CA 0.937 46.012 45.100 -0.041 0.000 0.910 185 G HN 0.446 nan 8.290 nan 0.000 0.462 186 V N 0.780 120.682 119.914 -0.020 0.000 2.302 186 V HA 0.019 4.148 4.120 0.016 0.000 0.243 186 V C 1.426 177.515 176.094 -0.007 0.000 1.036 186 V CA 1.581 63.875 62.300 -0.009 0.000 1.020 186 V CB -0.237 31.581 31.823 -0.009 0.000 0.657 186 V HN 0.418 nan 8.190 nan 0.000 0.453 187 N N -0.323 118.370 118.700 -0.012 0.000 2.433 187 N HA 0.140 4.889 4.740 0.016 0.000 0.270 187 N C -0.493 175.006 175.510 -0.018 0.000 1.354 187 N CA 0.064 53.106 53.050 -0.014 0.000 0.889 187 N CB 0.578 39.055 38.487 -0.016 0.000 1.285 187 N HN 0.304 nan 8.380 nan 0.000 0.503 188 D N -0.431 119.961 120.400 -0.014 0.000 2.643 188 D HA 0.147 4.796 4.640 0.016 0.000 0.244 188 D C -0.389 175.917 176.300 0.010 0.000 1.257 188 D CA -0.184 53.809 54.000 -0.012 0.000 0.831 188 D CB -0.101 40.690 40.800 -0.014 0.000 1.043 188 D HN -0.040 nan 8.370 nan 0.000 0.488 189 N N 0.809 119.518 118.700 0.014 0.000 2.452 189 N HA 0.039 4.789 4.740 0.016 0.000 0.266 189 N C -0.223 175.330 175.510 0.072 0.000 1.175 189 N CA -0.238 52.843 53.050 0.051 0.000 0.945 189 N CB 0.148 38.660 38.487 0.042 0.000 1.063 189 N HN 0.106 nan 8.380 nan 0.000 0.472 190 F N 2.005 121.947 119.950 -0.012 0.000 2.580 190 F HA -0.130 4.406 4.527 0.016 0.000 0.398 190 F C 0.610 176.408 175.800 -0.004 0.000 1.023 190 F CA 0.506 58.499 58.000 -0.010 0.000 1.188 190 F CB 0.260 39.260 39.000 -0.001 0.000 1.005 190 F HN 0.367 nan 8.300 nan 0.000 0.546 191 Q N 5.027 124.503 119.800 -0.540 0.000 2.347 191 Q HA 0.593 4.943 4.340 0.016 0.000 0.262 191 Q C 0.297 176.008 176.000 -0.481 0.000 0.980 191 Q CA -0.047 55.555 55.803 -0.335 0.000 0.867 191 Q CB 1.571 30.158 28.738 -0.251 0.000 1.242 191 Q HN 1.027 nan 8.270 nan 0.000 0.453 192 G N 0.546 109.285 108.800 -0.101 0.000 2.247 192 G HA2 -0.010 3.960 3.960 0.016 0.000 0.229 192 G HA3 -0.010 3.960 3.960 0.016 0.000 0.229 192 G C -1.463 173.581 174.900 0.239 0.000 1.345 192 G CA -0.721 44.379 45.100 -0.001 0.000 1.100 192 G HN 0.423 nan 8.290 nan 0.000 0.473 193 V N 0.703 120.730 119.914 0.189 0.000 2.919 193 V HA 0.892 5.022 4.120 0.016 0.000 0.316 193 V C 0.164 176.307 176.094 0.083 0.000 1.077 193 V CA -0.653 61.725 62.300 0.130 0.000 0.977 193 V CB 1.659 33.498 31.823 0.026 0.000 1.039 193 V HN 0.766 nan 8.190 nan 0.000 0.441 194 L N 2.290 123.660 121.223 0.245 0.000 2.424 194 L HA 0.702 5.051 4.340 0.016 0.000 0.258 194 L C -0.998 176.216 176.870 0.573 0.000 0.995 194 L CA -0.412 54.603 54.840 0.292 0.000 0.821 194 L CB 2.467 44.631 42.059 0.175 0.000 1.383 194 L HN 0.739 nan 8.230 nan 0.000 0.410 195 Q N 1.529 121.658 119.800 0.547 0.000 2.352 195 Q HA 0.288 4.637 4.340 0.016 0.000 0.270 195 Q C -1.057 175.138 176.000 0.325 0.000 1.006 195 Q CA -0.529 55.547 55.803 0.456 0.000 0.880 195 Q CB 1.806 30.710 28.738 0.277 0.000 1.392 195 Q HN 0.691 nan 8.270 nan 0.000 0.401 196 N N 1.173 120.073 118.700 0.333 0.000 2.714 196 N HA -0.167 4.582 4.740 0.016 0.000 0.253 196 N C -1.032 174.541 175.510 0.105 0.000 1.024 196 N CA 0.411 53.583 53.050 0.202 0.000 0.726 196 N CB -0.528 38.033 38.487 0.124 0.000 0.908 196 N HN 0.246 nan 8.380 nan 0.000 0.542 197 V N 1.420 121.361 119.914 0.045 0.000 2.364 197 V HA 0.138 4.267 4.120 0.016 0.000 0.252 197 V C 0.869 176.891 176.094 -0.121 0.000 1.075 197 V CA 0.533 62.753 62.300 -0.133 0.000 1.033 197 V CB 0.226 31.849 31.823 -0.334 0.000 1.116 197 V HN 0.238 nan 8.190 nan 0.000 0.488 198 R N 3.539 123.973 120.500 -0.110 0.000 2.740 198 R HA 0.609 4.958 4.340 0.016 0.000 0.282 198 R C -1.336 174.870 176.300 -0.157 0.000 0.969 198 R CA -0.670 55.412 56.100 -0.030 0.000 0.918 198 R CB 2.383 32.719 30.300 0.060 0.000 1.175 198 R HN 0.471 nan 8.270 nan 0.000 0.464 199 F N 1.402 121.390 119.950 0.062 0.000 2.388 199 F HA 0.341 4.876 4.527 0.013 0.000 0.358 199 F C -0.093 175.680 175.800 -0.045 0.000 1.122 199 F CA -0.726 57.233 58.000 -0.069 0.000 1.056 199 F CB 1.744 40.687 39.000 -0.096 0.000 1.155 199 F HN 0.017 nan 8.300 nan 0.000 0.461 200 V N 5.056 124.950 119.914 -0.033 0.000 2.417 200 V HA 0.413 4.542 4.120 0.016 0.000 0.291 200 V C -0.535 175.455 176.094 -0.173 0.000 1.024 200 V CA -0.871 61.440 62.300 0.020 0.000 0.861 200 V CB 1.361 33.214 31.823 0.050 0.000 0.985 200 V HN 0.444 nan 8.190 nan 0.000 0.436 201 F N 1.506 121.589 119.950 0.222 0.000 2.492 201 F HA 0.731 5.268 4.527 0.017 0.000 0.327 201 F C 0.924 176.802 175.800 0.131 0.000 1.079 201 F CA -0.195 57.915 58.000 0.183 0.000 0.967 201 F CB 1.982 41.087 39.000 0.176 0.000 1.169 201 F HN 0.714 nan 8.300 nan 0.000 0.472 202 G N 1.723 110.693 108.800 0.283 0.000 2.401 202 G HA2 0.072 4.041 3.960 0.016 0.000 0.283 202 G HA3 0.072 4.041 3.960 0.016 0.000 0.283 202 G C -0.517 174.443 174.900 0.100 0.000 1.117 202 G CA 0.014 45.217 45.100 0.171 0.000 1.051 202 G HN 0.954 nan 8.290 nan 0.000 0.510 203 T N -1.604 112.991 114.554 0.069 0.000 2.652 203 T HA 0.767 5.127 4.350 0.016 0.000 0.303 203 T C -0.219 174.419 174.700 -0.103 0.000 1.738 203 T CA -0.066 62.028 62.100 -0.010 0.000 0.969 203 T CB 1.732 70.594 68.868 -0.010 0.000 1.778 203 T HN 1.573 nan 8.240 nan 0.000 0.494 204 T N -1.482 112.951 114.554 -0.203 0.000 2.906 204 T HA 0.626 4.985 4.350 0.016 0.000 0.295 204 T C -2.377 172.098 174.700 -0.375 0.000 1.075 204 T CA -1.968 59.872 62.100 -0.434 0.000 1.005 204 T CB 2.006 70.653 68.868 -0.367 0.000 1.136 204 T HN 0.356 nan 8.240 nan 0.000 0.498 205 P HA -0.043 nan 4.420 nan 0.000 0.225 205 P C 0.806 177.846 177.300 -0.433 0.000 1.148 205 P CA 0.936 63.814 63.100 -0.371 0.000 0.779 205 P CB 0.242 31.792 31.700 -0.250 0.000 0.780 206 E N 0.564 120.565 120.200 -0.332 0.000 2.106 206 E HA -0.153 4.206 4.350 0.016 0.000 0.192 206 E C 1.467 177.948 176.600 -0.199 0.000 0.984 206 E CA 1.484 57.730 56.400 -0.257 0.000 0.806 206 E CB -0.639 28.962 29.700 -0.165 0.000 0.750 206 E HN 0.350 nan 8.360 nan 0.000 0.458 207 D N -0.475 119.823 120.400 -0.170 0.000 2.194 207 D HA -0.079 4.571 4.640 0.016 0.000 0.204 207 D C 1.423 177.656 176.300 -0.112 0.000 0.964 207 D CA 0.500 54.430 54.000 -0.117 0.000 0.846 207 D CB -0.015 40.730 40.800 -0.091 0.000 0.962 207 D HN 0.103 nan 8.370 nan 0.000 0.490 208 I N 0.482 120.969 120.570 -0.138 0.000 2.315 208 I HA -0.132 4.047 4.170 0.016 0.000 0.248 208 I C 2.052 178.096 176.117 -0.122 0.000 1.117 208 I CA 0.816 62.050 61.300 -0.110 0.000 1.404 208 I CB -0.277 37.661 38.000 -0.104 0.000 1.071 208 I HN 0.043 nan 8.210 nan 0.000 0.419 209 L N -0.464 120.645 121.223 -0.189 0.000 2.201 209 L HA -0.163 4.186 4.340 0.016 0.000 0.212 209 L C 2.570 179.375 176.870 -0.107 0.000 1.105 209 L CA 1.147 55.883 54.840 -0.174 0.000 0.775 209 L CB -0.477 41.420 42.059 -0.269 0.000 0.913 209 L HN 0.237 nan 8.230 nan 0.000 0.440 210 R N 0.248 120.689 120.500 -0.099 0.000 2.062 210 R HA -0.023 4.326 4.340 0.016 0.000 0.218 210 R C 1.749 178.019 176.300 -0.050 0.000 1.161 210 R CA 0.991 57.051 56.100 -0.067 0.000 0.994 210 R CB -0.441 29.821 30.300 -0.063 0.000 0.888 210 R HN 0.364 nan 8.270 nan 0.000 0.442 211 N N 1.763 120.433 118.700 -0.050 0.000 2.617 211 N HA -0.147 4.602 4.740 0.016 0.000 0.198 211 N C 0.937 176.428 175.510 -0.032 0.000 1.317 211 N CA 0.951 53.980 53.050 -0.035 0.000 0.892 211 N CB 0.352 38.821 38.487 -0.030 0.000 1.041 211 N HN 0.178 nan 8.380 nan 0.000 0.450 212 K N -1.068 119.309 120.400 -0.037 0.000 2.363 212 K HA 0.299 4.628 4.320 0.016 0.000 0.215 212 K C 1.281 177.866 176.600 -0.025 0.000 1.179 212 K CA 0.969 57.238 56.287 -0.030 0.000 0.856 212 K CB 0.099 32.579 32.500 -0.032 0.000 1.371 212 K HN 0.091 nan 8.250 nan 0.000 0.455 213 G N -0.502 108.282 108.800 -0.027 0.000 4.242 213 G HA2 0.045 4.015 3.960 0.016 0.000 0.159 213 G HA3 0.045 4.015 3.960 0.016 0.000 0.159 213 G C 0.183 175.072 174.900 -0.019 0.000 0.921 213 G CA 0.042 45.131 45.100 -0.019 0.000 0.910 213 G HN 0.402 nan 8.290 nan 0.000 0.419 214 C N 0.000 119.286 119.300 -0.024 0.000 2.653 214 C HA 0.000 4.469 4.460 0.016 0.000 0.325 214 C CA 0.000 59.005 59.018 -0.021 0.000 1.963 214 C CB 0.000 27.724 27.740 -0.026 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568