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 2ax4_1_D DATA FIRST_RESID 34 DATA SEQUENCE HVSRNKRGQV VGTRGGFRGC TVWLTGLSGA GKTTISFALE EYLVSHAIPC DATA SEQUENCE YSLDGDNVRH GLNRNLGFSP GDREENIRRI AEVAKLFADA GLVCITSFIS DATA SEQUENCE PFAKDRENAR KIHESAGLPF FEIFVDAPLN ICESRDVKGL YKRARAGEIK DATA SEQUENCE GFTGIDSDYE KPETPERVLK TNLSTVSDCV HQVVELLQEQ NIVPY 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 34 H HA 0.000 nan 4.556 nan 0.000 0.296 34 H C 0.000 175.322 175.328 -0.010 0.000 0.993 34 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 34 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 35 V N 2.167 122.167 119.914 0.143 0.000 2.686 35 V HA 0.124 4.244 4.120 0.000 0.000 0.295 35 V C 0.971 177.097 176.094 0.054 0.000 1.055 35 V CA -0.213 62.131 62.300 0.074 0.000 1.050 35 V CB 1.259 33.119 31.823 0.062 0.000 0.984 35 V HN 0.866 nan 8.190 nan 0.000 0.482 36 S N 4.626 120.342 115.700 0.027 0.000 2.558 36 S HA 0.003 4.473 4.470 0.000 0.000 0.287 36 S C 1.172 175.760 174.600 -0.021 0.000 1.321 36 S CA 0.237 58.434 58.200 -0.005 0.000 1.048 36 S CB 0.416 63.608 63.200 -0.013 0.000 0.844 36 S HN 0.753 nan 8.310 nan 0.000 0.512 37 R N 2.691 123.135 120.500 -0.094 0.000 2.096 37 R HA -0.215 4.125 4.340 0.000 0.000 0.240 37 R C 2.149 178.368 176.300 -0.135 0.000 1.139 37 R CA 2.264 58.257 56.100 -0.177 0.000 0.952 37 R CB -0.845 29.199 30.300 -0.427 0.000 0.854 37 R HN 0.879 nan 8.270 nan 0.000 0.436 38 N N -0.154 118.454 118.700 -0.154 0.000 2.069 38 N HA -0.166 4.574 4.740 0.000 0.000 0.191 38 N C 1.358 176.925 175.510 0.095 0.000 1.031 38 N CA 1.503 54.548 53.050 -0.009 0.000 0.852 38 N CB 0.093 38.560 38.487 -0.032 0.000 1.018 38 N HN 0.098 nan 8.380 nan 0.000 0.423 39 K N 0.689 121.123 120.400 0.056 0.000 2.057 39 K HA -0.047 4.273 4.320 0.000 0.000 0.207 39 K C 2.017 178.670 176.600 0.088 0.000 1.049 39 K CA 1.000 57.326 56.287 0.065 0.000 0.931 39 K CB -0.250 32.275 32.500 0.042 0.000 0.714 39 K HN 0.330 nan 8.250 nan 0.000 0.440 40 R N -0.348 120.214 120.500 0.103 0.000 2.096 40 R HA -0.096 4.244 4.340 0.000 0.000 0.235 40 R C 2.384 178.777 176.300 0.155 0.000 1.127 40 R CA 1.235 57.404 56.100 0.116 0.000 0.968 40 R CB -0.532 29.841 30.300 0.122 0.000 0.861 40 R HN 0.293 nan 8.270 nan 0.000 0.440 41 G N 1.073 110.033 108.800 0.266 0.000 2.440 41 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 41 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 41 G C 1.262 176.240 174.900 0.130 0.000 1.154 41 G CA 0.380 45.643 45.100 0.272 0.000 0.767 41 G HN 0.214 nan 8.290 nan 0.000 0.552 42 Q N 0.132 120.004 119.800 0.121 0.000 2.133 42 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 42 Q C 2.826 178.859 176.000 0.054 0.000 0.991 42 Q CA 1.818 57.668 55.803 0.078 0.000 0.867 42 Q CB -0.963 27.814 28.738 0.066 0.000 0.911 42 Q HN 0.658 nan 8.270 nan 0.000 0.417 43 V N -3.129 116.817 119.914 0.053 0.000 3.596 43 V HA 0.114 4.234 4.120 0.000 0.000 0.289 43 V C 1.871 177.982 176.094 0.029 0.000 1.336 43 V CA 0.146 62.468 62.300 0.037 0.000 1.137 43 V CB -0.058 31.787 31.823 0.035 0.000 0.966 43 V HN -0.042 nan 8.190 nan 0.000 0.428 44 V N 1.547 121.477 119.914 0.026 0.000 2.453 44 V HA 0.309 4.430 4.120 0.000 0.000 0.247 44 V C 1.496 177.596 176.094 0.009 0.000 1.048 44 V CA 1.895 64.202 62.300 0.012 0.000 1.049 44 V CB -0.471 31.345 31.823 -0.010 0.000 0.672 44 V HN 0.800 nan 8.190 nan 0.000 0.457 45 G N -1.612 107.192 108.800 0.008 0.000 2.827 45 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 45 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 45 G C 0.595 175.502 174.900 0.011 0.000 1.362 45 G CA 0.567 45.672 45.100 0.008 0.000 0.809 45 G HN 0.101 nan 8.290 nan 0.000 0.522 46 T N -1.109 113.449 114.554 0.008 0.000 2.904 46 T HA 0.059 4.409 4.350 0.000 0.000 0.267 46 T C 1.246 175.955 174.700 0.015 0.000 1.059 46 T CA 0.443 62.549 62.100 0.010 0.000 1.137 46 T CB -0.045 68.825 68.868 0.003 0.000 0.879 46 T HN 0.273 nan 8.240 nan 0.000 0.467 47 R N 2.045 122.554 120.500 0.016 0.000 2.679 47 R HA 0.553 4.893 4.340 0.000 0.000 0.268 47 R C 0.955 177.272 176.300 0.028 0.000 1.044 47 R CA 0.245 56.359 56.100 0.023 0.000 1.105 47 R CB -0.103 30.211 30.300 0.023 0.000 0.989 47 R HN 0.476 nan 8.270 nan 0.000 0.447 48 G N -0.094 108.728 108.800 0.036 0.000 2.528 48 G HA2 0.533 4.493 3.960 0.000 0.000 0.289 48 G HA3 0.533 4.493 3.960 0.000 0.000 0.289 48 G C -0.118 174.816 174.900 0.057 0.000 1.192 48 G CA 0.033 45.161 45.100 0.046 0.000 0.921 48 G HN 0.715 nan 8.290 nan 0.000 0.512 49 G N -1.462 107.386 108.800 0.081 0.000 2.566 49 G HA2 0.217 4.178 3.960 0.000 0.000 0.599 49 G HA3 0.217 4.178 3.960 0.000 0.000 0.599 49 G C -0.905 174.088 174.900 0.155 0.000 1.292 49 G CA -0.268 44.902 45.100 0.117 0.000 0.922 49 G HN 1.278 nan 8.290 nan 0.000 0.514 50 F N 2.260 122.240 119.950 0.051 0.000 2.375 50 F HA 0.678 5.205 4.527 0.000 0.000 0.361 50 F C 1.693 177.535 175.800 0.070 0.000 1.117 50 F CA -0.927 57.107 58.000 0.056 0.000 1.037 50 F CB 0.928 39.959 39.000 0.051 0.000 1.192 50 F HN 0.494 nan 8.300 nan 0.000 0.452 51 R N 3.614 123.823 120.500 -0.485 0.000 2.509 51 R HA 0.307 4.647 4.340 0.000 0.000 0.300 51 R C 0.485 176.610 176.300 -0.292 0.000 0.985 51 R CA -0.112 55.843 56.100 -0.242 0.000 1.092 51 R CB 0.002 30.247 30.300 -0.092 0.000 1.237 51 R HN 0.712 nan 8.270 nan 0.000 0.546 52 G N 1.730 110.097 108.800 -0.722 0.000 2.398 52 G HA2 0.318 4.278 3.960 0.000 0.000 0.246 52 G HA3 0.318 4.278 3.960 0.000 0.000 0.246 52 G C 0.147 175.094 174.900 0.079 0.000 1.289 52 G CA 0.322 45.231 45.100 -0.318 0.000 0.869 52 G HN 0.600 nan 8.290 nan 0.000 0.543 53 C N -0.835 118.557 119.300 0.153 0.000 3.197 53 C HA 0.729 5.190 4.460 0.000 0.000 0.343 53 C C -0.400 174.701 174.990 0.185 0.000 1.291 53 C CA -0.992 58.139 59.018 0.188 0.000 1.191 53 C CB 1.158 29.045 27.740 0.245 0.000 1.444 53 C HN 0.817 nan 8.230 nan 0.000 0.468 54 T N 1.810 116.420 114.554 0.095 0.000 2.792 54 T HA 0.613 4.964 4.350 0.000 0.000 0.280 54 T C -0.485 174.151 174.700 -0.106 0.000 0.990 54 T CA -0.301 61.830 62.100 0.052 0.000 0.960 54 T CB 1.426 70.377 68.868 0.137 0.000 0.939 54 T HN 0.844 nan 8.240 nan 0.000 0.439 55 V N 4.658 124.573 119.914 0.001 0.000 2.333 55 V HA 0.312 4.433 4.120 0.000 0.000 0.274 55 V C -0.536 175.514 176.094 -0.074 0.000 1.028 55 V CA -0.964 61.344 62.300 0.013 0.000 0.851 55 V CB 0.788 32.635 31.823 0.040 0.000 1.000 55 V HN 0.787 nan 8.190 nan 0.000 0.456 56 W N 7.538 128.613 121.300 -0.376 0.000 2.283 56 W HA 0.550 5.210 4.660 0.000 0.000 0.317 56 W C -1.190 175.271 176.519 -0.097 0.000 1.042 56 W CA -0.906 56.266 57.345 -0.288 0.000 1.348 56 W CB 1.295 30.418 29.460 -0.562 0.000 1.216 56 W HN 0.423 nan 8.180 nan 0.000 0.404 57 L N 5.484 126.635 121.223 -0.120 0.000 2.334 57 L HA 0.527 4.867 4.340 0.000 0.000 0.277 57 L C 0.600 177.524 176.870 0.091 0.000 1.075 57 L CA -0.139 54.706 54.840 0.009 0.000 0.804 57 L CB 1.578 43.589 42.059 -0.079 0.000 1.174 57 L HN 0.247 nan 8.230 nan 0.000 0.438 58 T N 1.081 115.801 114.554 0.277 0.000 2.894 58 T HA 0.832 5.182 4.350 0.000 0.000 0.309 58 T C -0.708 174.242 174.700 0.416 0.000 1.208 58 T CA -0.016 62.312 62.100 0.380 0.000 1.016 58 T CB 1.892 71.066 68.868 0.511 0.000 1.192 58 T HN 1.007 nan 8.240 nan 0.000 0.491 59 G N 2.122 111.126 108.800 0.340 0.000 2.350 59 G HA2 0.338 4.298 3.960 0.000 0.000 0.305 59 G HA3 0.338 4.298 3.960 0.000 0.000 0.305 59 G C -1.340 173.403 174.900 -0.261 0.000 1.479 59 G CA -0.946 44.165 45.100 0.019 0.000 0.949 59 G HN 0.919 nan 8.290 nan 0.000 0.651 60 L N 0.762 121.671 121.223 -0.523 0.000 2.554 60 L HA 0.175 4.515 4.340 0.000 0.000 0.293 60 L C 1.638 178.463 176.870 -0.075 0.000 1.252 60 L CA 0.228 54.886 54.840 -0.304 0.000 0.862 60 L CB 0.481 42.422 42.059 -0.198 0.000 1.113 60 L HN 0.649 nan 8.230 nan 0.000 0.510 61 S N 1.457 117.159 115.700 0.003 0.000 2.596 61 S HA 0.251 4.721 4.470 0.000 0.000 0.298 61 S C 1.036 175.774 174.600 0.229 0.000 1.255 61 S CA 0.546 58.823 58.200 0.128 0.000 1.083 61 S CB -0.174 63.145 63.200 0.199 0.000 0.837 61 S HN 1.004 nan 8.310 nan 0.000 0.499 62 G N 3.358 112.234 108.800 0.127 0.000 2.175 62 G HA2 -0.239 3.722 3.960 0.000 0.000 0.244 62 G HA3 -0.239 3.722 3.960 0.000 0.000 0.244 62 G C 0.918 175.822 174.900 0.006 0.000 0.982 62 G CA 0.336 45.489 45.100 0.087 0.000 0.641 62 G HN 1.350 nan 8.290 nan 0.000 0.527 63 A N -0.288 122.521 122.820 -0.018 0.000 2.014 63 A HA 0.515 4.835 4.320 0.000 0.000 0.218 63 A C 2.448 179.992 177.584 -0.067 0.000 1.163 63 A CA 2.478 54.475 52.037 -0.065 0.000 0.652 63 A CB -0.275 18.665 19.000 -0.101 0.000 0.808 63 A HN 2.415 nan 8.150 nan 0.000 0.449 64 G N -1.564 107.205 108.800 -0.051 0.000 2.456 64 G HA2 -0.109 3.851 3.960 0.000 0.000 0.208 64 G HA3 -0.109 3.851 3.960 0.000 0.000 0.208 64 G C 0.756 175.624 174.900 -0.052 0.000 1.004 64 G CA 0.384 45.453 45.100 -0.051 0.000 0.791 64 G HN 0.361 nan 8.290 nan 0.000 0.537 65 K N 0.216 120.581 120.400 -0.059 0.000 2.032 65 K HA -0.079 4.241 4.320 0.000 0.000 0.209 65 K C 2.497 179.040 176.600 -0.095 0.000 1.048 65 K CA 1.977 58.215 56.287 -0.081 0.000 0.927 65 K CB -0.325 32.113 32.500 -0.104 0.000 0.712 65 K HN 0.278 nan 8.250 nan 0.000 0.441 66 T N 0.732 115.229 114.554 -0.095 0.000 2.788 66 T HA -0.119 4.231 4.350 0.000 0.000 0.268 66 T C 1.958 176.643 174.700 -0.025 0.000 1.044 66 T CA 1.807 63.854 62.100 -0.088 0.000 1.139 66 T CB -0.345 68.466 68.868 -0.095 0.000 0.867 66 T HN 0.291 nan 8.240 nan 0.000 0.454 67 T N 2.335 116.879 114.554 -0.016 0.000 2.812 67 T HA 0.074 4.424 4.350 0.000 0.000 0.264 67 T C 1.985 176.716 174.700 0.052 0.000 1.042 67 T CA 0.544 62.661 62.100 0.028 0.000 1.140 67 T CB -0.194 68.674 68.868 0.000 0.000 0.870 67 T HN 0.214 nan 8.240 nan 0.000 0.445 68 I N 1.641 122.211 120.570 0.000 0.000 2.226 68 I HA -0.123 4.047 4.170 0.000 0.000 0.245 68 I C 2.739 178.846 176.117 -0.018 0.000 1.100 68 I CA 1.155 62.445 61.300 -0.017 0.000 1.374 68 I CB -1.382 36.591 38.000 -0.044 0.000 1.057 68 I HN 0.275 nan 8.210 nan 0.000 0.413 69 S N 0.929 116.615 115.700 -0.023 0.000 2.355 69 S HA -0.217 4.253 4.470 0.000 0.000 0.222 69 S C 2.160 176.763 174.600 0.004 0.000 1.031 69 S CA 1.102 59.276 58.200 -0.044 0.000 0.993 69 S CB -0.535 62.610 63.200 -0.092 0.000 0.859 69 S HN 0.338 nan 8.310 nan 0.000 0.453 70 F N 2.620 122.518 119.950 -0.087 0.000 2.065 70 F HA -0.063 4.464 4.527 0.000 0.000 0.298 70 F C 2.435 178.216 175.800 -0.032 0.000 1.112 70 F CA 1.572 59.534 58.000 -0.064 0.000 1.212 70 F CB -1.126 37.838 39.000 -0.059 0.000 0.975 70 F HN 0.286 nan 8.300 nan 0.000 0.476 71 A N -0.114 122.681 122.820 -0.042 0.000 1.972 71 A HA -0.160 4.160 4.320 0.000 0.000 0.219 71 A C 2.092 179.610 177.584 -0.110 0.000 1.169 71 A CA 1.751 53.719 52.037 -0.116 0.000 0.635 71 A CB -1.155 17.850 19.000 0.008 0.000 0.810 71 A HN 0.513 nan 8.150 nan 0.000 0.446 72 L N -0.024 121.149 121.223 -0.084 0.000 2.072 72 L HA -0.059 4.281 4.340 0.000 0.000 0.205 72 L C 2.261 179.105 176.870 -0.043 0.000 1.079 72 L CA 2.512 57.317 54.840 -0.057 0.000 0.752 72 L CB -0.680 41.329 42.059 -0.084 0.000 0.906 72 L HN 0.598 nan 8.230 nan 0.000 0.436 73 E N -0.580 119.553 120.200 -0.111 0.000 2.097 73 E HA -0.337 4.013 4.350 0.000 0.000 0.196 73 E C 2.017 178.520 176.600 -0.162 0.000 1.000 73 E CA 1.776 58.100 56.400 -0.127 0.000 0.804 73 E CB -0.042 29.565 29.700 -0.155 0.000 0.740 73 E HN 0.601 nan 8.360 nan 0.000 0.454 74 E N -0.761 119.265 120.200 -0.291 0.000 2.107 74 E HA -0.168 4.182 4.350 0.000 0.000 0.191 74 E C 1.710 178.257 176.600 -0.088 0.000 0.982 74 E CA 0.985 57.218 56.400 -0.278 0.000 0.809 74 E CB -0.326 29.088 29.700 -0.477 0.000 0.756 74 E HN 0.417 nan 8.360 nan 0.000 0.459 75 Y N 0.679 120.912 120.300 -0.112 0.000 2.097 75 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 75 Y C 1.748 177.687 175.900 0.065 0.000 1.152 75 Y CA 1.953 60.045 58.100 -0.013 0.000 1.136 75 Y CB -0.244 38.159 38.460 -0.095 0.000 0.975 75 Y HN 0.030 nan 8.280 nan 0.000 0.498 76 L N -1.277 120.040 121.223 0.157 0.000 2.017 76 L HA -0.249 4.091 4.340 0.000 0.000 0.208 76 L C 2.394 179.271 176.870 0.011 0.000 1.073 76 L CA 1.266 56.164 54.840 0.097 0.000 0.745 76 L CB -0.896 41.210 42.059 0.079 0.000 0.894 76 L HN 0.125 nan 8.230 nan 0.000 0.432 77 V N -0.538 119.361 119.914 -0.024 0.000 2.287 77 V HA -0.293 3.827 4.120 0.000 0.000 0.248 77 V C 2.474 178.518 176.094 -0.082 0.000 1.053 77 V CA 2.227 64.501 62.300 -0.044 0.000 1.027 77 V CB -0.478 31.311 31.823 -0.056 0.000 0.646 77 V HN 0.436 nan 8.190 nan 0.000 0.447 78 S N -1.099 114.525 115.700 -0.127 0.000 2.474 78 S HA -0.137 4.333 4.470 0.000 0.000 0.235 78 S C 1.363 175.704 174.600 -0.431 0.000 0.997 78 S CA 0.863 58.919 58.200 -0.240 0.000 0.949 78 S CB -0.359 62.683 63.200 -0.263 0.000 0.766 78 S HN 0.761 nan 8.310 nan 0.000 0.517 79 H N 0.715 119.605 119.070 -0.299 0.000 2.519 79 H HA 0.576 5.132 4.556 0.000 0.000 0.289 79 H C 1.122 176.377 175.328 -0.123 0.000 1.040 79 H CA -0.077 55.824 56.048 -0.245 0.000 1.165 79 H CB -0.334 29.214 29.762 -0.355 0.000 1.462 79 H HN 0.314 nan 8.280 nan 0.000 0.555 80 A N 0.407 123.193 122.820 -0.057 0.000 2.826 80 A HA -0.244 4.076 4.320 0.000 0.000 0.274 80 A C 0.170 177.754 177.584 0.000 0.000 1.443 80 A CA 0.687 52.706 52.037 -0.029 0.000 0.833 80 A CB -2.598 16.382 19.000 -0.033 0.000 1.023 80 A HN 0.416 nan 8.150 nan 0.000 0.600 81 I N 0.663 121.241 120.570 0.015 0.000 2.330 81 I HA 0.307 4.477 4.170 0.000 0.000 0.286 81 I C -2.256 173.875 176.117 0.023 0.000 1.025 81 I CA -2.349 58.964 61.300 0.021 0.000 1.197 81 I CB 1.387 39.408 38.000 0.035 0.000 1.358 81 I HN -0.010 nan 8.210 nan 0.000 0.467 82 P HA 0.048 nan 4.420 nan 0.000 0.265 82 P C -0.758 176.580 177.300 0.064 0.000 1.193 82 P CA -0.229 62.898 63.100 0.044 0.000 0.765 82 P CB 0.395 32.121 31.700 0.042 0.000 0.823 83 C N 2.274 121.627 119.300 0.088 0.000 3.236 83 C HA 0.810 5.270 4.460 0.000 0.000 0.312 83 C C -1.533 173.559 174.990 0.170 0.000 1.374 83 C CA -1.016 58.061 59.018 0.099 0.000 1.455 83 C CB 1.111 28.876 27.740 0.042 0.000 1.834 83 C HN 0.545 nan 8.230 nan 0.000 0.460 84 Y N 0.635 120.888 120.300 -0.079 0.000 2.479 84 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 84 Y C -0.275 175.478 175.900 -0.244 0.000 1.055 84 Y CA -0.038 57.954 58.100 -0.180 0.000 1.023 84 Y CB 2.043 40.317 38.460 -0.310 0.000 1.287 84 Y HN 1.110 nan 8.280 nan 0.000 0.447 85 S N 5.963 121.221 115.700 -0.735 0.000 2.508 85 S HA 0.734 5.204 4.470 0.000 0.000 0.284 85 S C -1.375 172.851 174.600 -0.623 0.000 1.192 85 S CA -0.505 57.371 58.200 -0.541 0.000 1.070 85 S CB 0.192 63.160 63.200 -0.386 0.000 1.004 85 S HN 0.622 nan 8.310 nan 0.000 0.493 86 L N 4.781 125.801 121.223 -0.338 0.000 2.333 86 L HA 0.611 4.951 4.340 0.000 0.000 0.280 86 L C -0.785 175.949 176.870 -0.228 0.000 1.004 86 L CA -0.693 54.057 54.840 -0.149 0.000 0.820 86 L CB 1.607 43.705 42.059 0.064 0.000 1.247 86 L HN 0.758 nan 8.230 nan 0.000 0.416 87 D N 1.436 121.685 120.400 -0.253 0.000 2.744 87 D HA 0.299 4.939 4.640 0.000 0.000 0.304 87 D C 0.850 176.984 176.300 -0.276 0.000 1.179 87 D CA -0.353 53.289 54.000 -0.596 0.000 1.024 87 D CB 0.950 41.519 40.800 -0.385 0.000 1.453 87 D HN 0.332 nan 8.370 nan 0.000 0.529 88 G N -0.506 108.133 108.800 -0.269 0.000 2.440 88 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 88 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 88 G C 1.002 175.900 174.900 -0.003 0.000 1.154 88 G CA 1.025 46.135 45.100 0.017 0.000 0.767 88 G HN 0.642 nan 8.290 nan 0.000 0.552 89 D N 1.135 121.523 120.400 -0.021 0.000 2.133 89 D HA -0.162 4.479 4.640 0.000 0.000 0.195 89 D C 2.042 178.386 176.300 0.073 0.000 0.997 89 D CA 1.593 55.617 54.000 0.039 0.000 0.840 89 D CB -0.006 40.797 40.800 0.005 0.000 0.947 89 D HN 0.485 nan 8.370 nan 0.000 0.452 90 N N -0.470 118.257 118.700 0.044 0.000 2.236 90 N HA -0.043 4.697 4.740 0.000 0.000 0.196 90 N C 1.276 176.853 175.510 0.113 0.000 1.114 90 N CA 0.223 53.324 53.050 0.085 0.000 0.859 90 N CB 0.337 38.864 38.487 0.067 0.000 0.982 90 N HN 0.096 nan 8.380 nan 0.000 0.493 91 V N 0.279 120.257 119.914 0.107 0.000 3.013 91 V HA 0.190 4.310 4.120 0.000 0.000 0.238 91 V C 2.465 178.571 176.094 0.019 0.000 1.161 91 V CA 0.546 62.908 62.300 0.103 0.000 1.170 91 V CB -0.224 31.701 31.823 0.171 0.000 0.917 91 V HN 0.230 nan 8.190 nan 0.000 0.478 92 R N -0.077 120.388 120.500 -0.060 0.000 2.115 92 R HA -0.119 4.221 4.340 0.000 0.000 0.230 92 R C 1.710 177.841 176.300 -0.281 0.000 1.111 92 R CA 1.507 57.476 56.100 -0.217 0.000 0.976 92 R CB -0.042 30.066 30.300 -0.320 0.000 0.870 92 R HN 0.583 nan 8.270 nan 0.000 0.445 93 H N -1.719 117.388 119.070 0.061 0.000 2.542 93 H HA 0.296 4.852 4.556 0.000 0.000 0.283 93 H C 0.644 176.002 175.328 0.050 0.000 1.059 93 H CA 0.537 56.616 56.048 0.052 0.000 1.162 93 H CB 1.252 31.044 29.762 0.051 0.000 1.539 93 H HN 0.427 nan 8.280 nan 0.000 0.543 94 G N 0.479 109.350 108.800 0.118 0.000 2.543 94 G HA2 0.041 4.002 3.960 0.000 0.000 0.202 94 G HA3 0.041 4.002 3.960 0.000 0.000 0.202 94 G C 1.098 176.039 174.900 0.068 0.000 1.897 94 G CA -0.138 45.021 45.100 0.099 0.000 0.726 94 G HN 0.154 nan 8.290 nan 0.000 0.804 95 L N 1.261 122.525 121.223 0.067 0.000 2.010 95 L HA -0.068 4.273 4.340 0.000 0.000 0.219 95 L C 1.520 178.403 176.870 0.022 0.000 1.077 95 L CA 2.180 57.049 54.840 0.050 0.000 0.773 95 L CB -0.761 41.335 42.059 0.061 0.000 0.892 95 L HN 0.417 nan 8.230 nan 0.000 0.436 96 N N -0.928 117.773 118.700 0.003 0.000 2.320 96 N HA 0.032 4.772 4.740 0.000 0.000 0.237 96 N C 1.171 176.661 175.510 -0.033 0.000 1.129 96 N CA -0.095 52.935 53.050 -0.033 0.000 0.854 96 N CB 0.097 38.538 38.487 -0.076 0.000 1.083 96 N HN 0.414 nan 8.380 nan 0.000 0.504 97 R N 1.204 121.708 120.500 0.007 0.000 2.189 97 R HA -0.078 4.263 4.340 0.000 0.000 0.223 97 R C 0.584 176.899 176.300 0.025 0.000 1.092 97 R CA 1.317 57.438 56.100 0.035 0.000 0.989 97 R CB -0.399 29.948 30.300 0.078 0.000 0.876 97 R HN 0.223 nan 8.270 nan 0.000 0.457 98 N N 1.000 119.706 118.700 0.009 0.000 2.313 98 N HA 0.074 4.814 4.740 0.000 0.000 0.207 98 N C -0.340 175.162 175.510 -0.013 0.000 1.141 98 N CA 0.007 53.061 53.050 0.007 0.000 0.830 98 N CB 0.088 38.582 38.487 0.011 0.000 1.008 98 N HN 0.233 nan 8.380 nan 0.000 0.481 99 L N -0.182 121.014 121.223 -0.045 0.000 2.341 99 L HA 0.645 4.985 4.340 0.000 0.000 0.278 99 L C 1.051 177.839 176.870 -0.136 0.000 1.005 99 L CA -1.112 53.676 54.840 -0.087 0.000 0.818 99 L CB 1.941 43.928 42.059 -0.121 0.000 1.259 99 L HN 0.125 nan 8.230 nan 0.000 0.418 100 G N 1.052 109.799 108.800 -0.088 0.000 2.783 100 G HA2 0.245 4.205 3.960 0.000 0.000 0.182 100 G HA3 0.245 4.205 3.960 0.000 0.000 0.182 100 G C -0.048 174.711 174.900 -0.235 0.000 1.516 100 G CA 0.045 45.127 45.100 -0.030 0.000 1.079 100 G HN 0.477 nan 8.290 nan 0.000 0.573 101 F N 0.392 120.371 119.950 0.048 0.000 2.746 101 F HA 0.271 4.798 4.527 0.000 0.000 0.320 101 F C 1.676 177.512 175.800 0.060 0.000 1.097 101 F CA -0.258 57.779 58.000 0.060 0.000 1.195 101 F CB 0.298 39.340 39.000 0.070 0.000 1.056 101 F HN 0.284 nan 8.300 nan 0.000 0.562 102 S N 1.172 116.972 115.700 0.166 0.000 2.558 102 S HA 0.017 4.487 4.470 0.000 0.000 0.287 102 S C -1.609 173.042 174.600 0.084 0.000 1.321 102 S CA -0.823 57.442 58.200 0.108 0.000 1.048 102 S CB 0.960 64.201 63.200 0.068 0.000 0.844 102 S HN -0.059 nan 8.310 nan 0.000 0.512 103 P HA -0.035 nan 4.420 nan 0.000 0.216 103 P C 1.777 179.089 177.300 0.019 0.000 1.153 103 P CA 1.775 64.907 63.100 0.053 0.000 0.858 103 P CB -0.502 31.204 31.700 0.011 0.000 0.789 104 G N -0.494 108.309 108.800 0.005 0.000 2.442 104 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 104 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 104 G C 1.258 176.154 174.900 -0.008 0.000 1.141 104 G CA 1.051 46.145 45.100 -0.009 0.000 0.763 104 G HN 0.192 nan 8.290 nan 0.000 0.554 105 D N 0.113 120.511 120.400 -0.004 0.000 2.103 105 D HA 0.010 4.650 4.640 0.000 0.000 0.199 105 D C 2.700 178.973 176.300 -0.044 0.000 0.978 105 D CA 0.468 54.451 54.000 -0.030 0.000 0.829 105 D CB -0.197 40.578 40.800 -0.041 0.000 0.981 105 D HN 0.178 nan 8.370 nan 0.000 0.464 106 R N 0.467 120.957 120.500 -0.016 0.000 2.120 106 R HA -0.105 4.235 4.340 0.000 0.000 0.234 106 R C 2.092 178.415 176.300 0.039 0.000 1.123 106 R CA 1.062 57.166 56.100 0.008 0.000 0.975 106 R CB -0.028 30.327 30.300 0.091 0.000 0.866 106 R HN 0.287 nan 8.270 nan 0.000 0.446 107 E N 0.570 120.791 120.200 0.035 0.000 2.047 107 E HA -0.249 4.101 4.350 0.000 0.000 0.191 107 E C 1.774 178.375 176.600 0.002 0.000 0.987 107 E CA 1.429 57.844 56.400 0.024 0.000 0.799 107 E CB 0.106 29.801 29.700 -0.010 0.000 0.752 107 E HN 0.139 nan 8.360 nan 0.000 0.449 108 E N 0.963 121.154 120.200 -0.015 0.000 2.106 108 E HA -0.201 4.149 4.350 0.000 0.000 0.192 108 E C 1.762 178.339 176.600 -0.038 0.000 0.984 108 E CA 1.422 57.807 56.400 -0.024 0.000 0.806 108 E CB -0.386 29.298 29.700 -0.027 0.000 0.750 108 E HN 0.338 nan 8.360 nan 0.000 0.458 109 N N 0.114 118.777 118.700 -0.060 0.000 2.021 109 N HA -0.224 4.516 4.740 0.000 0.000 0.198 109 N C 1.929 177.368 175.510 -0.118 0.000 1.041 109 N CA 2.039 55.023 53.050 -0.110 0.000 0.862 109 N CB -0.225 38.176 38.487 -0.142 0.000 1.048 109 N HN 0.258 nan 8.380 nan 0.000 0.427 110 I N 0.886 121.425 120.570 -0.052 0.000 2.315 110 I HA -0.168 4.002 4.170 0.000 0.000 0.248 110 I C 2.838 179.002 176.117 0.079 0.000 1.117 110 I CA 0.531 61.849 61.300 0.029 0.000 1.404 110 I CB -0.263 37.822 38.000 0.141 0.000 1.071 110 I HN 0.197 nan 8.210 nan 0.000 0.419 111 R N 0.963 121.482 120.500 0.032 0.000 2.080 111 R HA -0.187 4.153 4.340 0.000 0.000 0.236 111 R C 2.462 178.787 176.300 0.042 0.000 1.137 111 R CA 1.722 57.837 56.100 0.026 0.000 0.943 111 R CB -0.139 30.160 30.300 -0.002 0.000 0.846 111 R HN 0.303 nan 8.270 nan 0.000 0.431 112 R N -0.110 120.400 120.500 0.016 0.000 2.096 112 R HA -0.091 4.249 4.340 0.000 0.000 0.235 112 R C 2.366 178.697 176.300 0.051 0.000 1.127 112 R CA 1.404 57.517 56.100 0.022 0.000 0.968 112 R CB -0.339 29.959 30.300 -0.003 0.000 0.861 112 R HN 0.296 nan 8.270 nan 0.000 0.440 113 I N 0.744 121.327 120.570 0.022 0.000 2.226 113 I HA -0.253 3.917 4.170 0.000 0.000 0.245 113 I C 2.607 178.883 176.117 0.264 0.000 1.100 113 I CA 1.262 62.589 61.300 0.046 0.000 1.374 113 I CB -0.319 37.538 38.000 -0.239 0.000 1.057 113 I HN 0.180 nan 8.210 nan 0.000 0.413 114 A N 0.183 123.204 122.820 0.336 0.000 1.898 114 A HA -0.176 4.144 4.320 0.000 0.000 0.216 114 A C 2.213 179.960 177.584 0.272 0.000 1.181 114 A CA 1.386 53.687 52.037 0.440 0.000 0.620 114 A CB -0.394 18.744 19.000 0.230 0.000 0.819 114 A HN 0.339 nan 8.150 nan 0.000 0.442 115 E N -0.063 120.222 120.200 0.142 0.000 2.204 115 E HA -0.089 4.261 4.350 0.000 0.000 0.194 115 E C 2.134 178.800 176.600 0.110 0.000 0.989 115 E CA 1.232 57.673 56.400 0.070 0.000 0.824 115 E CB -0.343 29.377 29.700 0.035 0.000 0.756 115 E HN 0.460 nan 8.360 nan 0.000 0.477 116 V N 1.496 121.520 119.914 0.183 0.000 2.346 116 V HA -0.156 3.964 4.120 0.000 0.000 0.244 116 V C 2.511 178.846 176.094 0.402 0.000 1.037 116 V CA 1.463 63.922 62.300 0.264 0.000 1.029 116 V CB -0.922 31.077 31.823 0.294 0.000 0.663 116 V HN 0.197 nan 8.190 nan 0.000 0.454 117 A N 0.511 123.569 122.820 0.397 0.000 1.903 117 A HA -0.367 3.953 4.320 0.000 0.000 0.219 117 A C 2.334 180.184 177.584 0.442 0.000 1.191 117 A CA 2.725 55.046 52.037 0.473 0.000 0.638 117 A CB -0.657 18.693 19.000 0.585 0.000 0.823 117 A HN 0.562 nan 8.150 nan 0.000 0.451 118 K N -0.381 120.138 120.400 0.198 0.000 2.074 118 K HA -0.140 4.180 4.320 0.000 0.000 0.209 118 K C 1.886 178.516 176.600 0.051 0.000 1.048 118 K CA 1.727 57.943 56.287 -0.120 0.000 0.926 118 K CB -0.359 31.930 32.500 -0.351 0.000 0.713 118 K HN 0.502 nan 8.250 nan 0.000 0.444 119 L N -0.192 121.080 121.223 0.083 0.000 2.093 119 L HA -0.129 4.211 4.340 0.000 0.000 0.208 119 L C 2.294 179.165 176.870 0.001 0.000 1.085 119 L CA 1.043 55.886 54.840 0.006 0.000 0.755 119 L CB -0.423 41.603 42.059 -0.055 0.000 0.904 119 L HN 0.127 nan 8.230 nan 0.000 0.435 120 F N 0.140 120.148 119.950 0.096 0.000 2.102 120 F HA -0.213 4.314 4.527 0.000 0.000 0.298 120 F C 2.636 178.506 175.800 0.117 0.000 1.105 120 F CA 1.345 59.408 58.000 0.104 0.000 1.239 120 F CB -0.634 38.456 39.000 0.149 0.000 0.991 120 F HN 0.001 nan 8.300 nan 0.000 0.474 121 A N -0.140 122.886 122.820 0.342 0.000 1.865 121 A HA -0.313 4.007 4.320 0.000 0.000 0.217 121 A C 1.895 179.659 177.584 0.300 0.000 1.191 121 A CA 2.269 54.480 52.037 0.289 0.000 0.623 121 A CB -1.206 18.008 19.000 0.356 0.000 0.826 121 A HN 0.400 nan 8.150 nan 0.000 0.444 122 D N -0.217 120.327 120.400 0.239 0.000 2.149 122 D HA -0.072 4.568 4.640 0.000 0.000 0.198 122 D C 1.869 178.307 176.300 0.230 0.000 0.990 122 D CA 1.615 55.748 54.000 0.222 0.000 0.839 122 D CB -0.223 40.611 40.800 0.057 0.000 0.948 122 D HN 0.366 nan 8.370 nan 0.000 0.460 123 A N -0.933 121.951 122.820 0.108 0.000 2.172 123 A HA 0.300 4.620 4.320 0.000 0.000 0.216 123 A C 1.927 179.563 177.584 0.086 0.000 1.154 123 A CA 1.473 53.538 52.037 0.046 0.000 0.701 123 A CB -0.572 18.372 19.000 -0.094 0.000 0.789 123 A HN 0.598 nan 8.150 nan 0.000 0.465 124 G N -2.256 106.580 108.800 0.060 0.000 2.144 124 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 124 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 124 G C -0.058 174.733 174.900 -0.182 0.000 0.988 124 G CA 0.174 45.117 45.100 -0.261 0.000 0.659 124 G HN 0.417 nan 8.290 nan 0.000 0.522 125 L N 0.384 121.610 121.223 0.006 0.000 2.352 125 L HA 0.677 5.017 4.340 0.000 0.000 0.269 125 L C 0.906 177.829 176.870 0.088 0.000 1.034 125 L CA -1.370 53.518 54.840 0.079 0.000 0.806 125 L CB 1.852 44.054 42.059 0.237 0.000 1.244 125 L HN -0.067 nan 8.230 nan 0.000 0.447 126 V N 1.103 121.061 119.914 0.073 0.000 2.439 126 V HA 0.039 4.159 4.120 0.000 0.000 0.271 126 V C 0.074 176.224 176.094 0.093 0.000 1.040 126 V CA -0.344 62.007 62.300 0.084 0.000 1.002 126 V CB 0.802 32.658 31.823 0.054 0.000 1.000 126 V HN 0.780 nan 8.190 nan 0.000 0.477 127 C N 7.724 127.091 119.300 0.112 0.000 2.319 127 C HA 0.720 5.181 4.460 0.000 0.000 0.335 127 C C -0.151 174.843 174.990 0.006 0.000 1.274 127 C CA -0.594 58.458 59.018 0.056 0.000 1.806 127 C CB -0.537 27.292 27.740 0.149 0.000 2.329 127 C HN 0.823 nan 8.230 nan 0.000 0.524 128 I N 6.018 126.539 120.570 -0.082 0.000 2.410 128 I HA 0.338 4.508 4.170 0.000 0.000 0.286 128 I C 0.378 176.379 176.117 -0.194 0.000 1.009 128 I CA 0.035 61.263 61.300 -0.119 0.000 1.111 128 I CB 2.010 39.935 38.000 -0.125 0.000 1.262 128 I HN 0.756 nan 8.210 nan 0.000 0.443 129 T N 1.321 115.722 114.554 -0.254 0.000 2.859 129 T HA 0.512 4.862 4.350 0.000 0.000 0.281 129 T C 0.244 174.660 174.700 -0.473 0.000 1.005 129 T CA -0.667 61.211 62.100 -0.369 0.000 1.025 129 T CB 1.585 70.117 68.868 -0.560 0.000 0.977 129 T HN 0.564 nan 8.240 nan 0.000 0.458 130 S N 1.740 117.073 115.700 -0.611 0.000 2.422 130 S HA 0.439 4.909 4.470 0.000 0.000 0.226 130 S C -0.769 173.445 174.600 -0.644 0.000 1.242 130 S CA -0.885 56.996 58.200 -0.532 0.000 1.231 130 S CB -0.839 62.114 63.200 -0.412 0.000 1.067 130 S HN 0.591 nan 8.310 nan 0.000 0.462 131 F N 1.286 121.076 119.950 -0.267 0.000 2.421 131 F HA 0.537 5.064 4.527 0.000 0.000 0.337 131 F C 0.645 176.435 175.800 -0.018 0.000 1.105 131 F CA -1.558 56.365 58.000 -0.128 0.000 1.049 131 F CB 0.754 39.680 39.000 -0.124 0.000 1.139 131 F HN 0.157 nan 8.300 nan 0.000 0.479 132 I N 2.729 123.405 120.570 0.176 0.000 2.752 132 I HA -0.010 4.160 4.170 0.000 0.000 0.286 132 I C -0.040 176.232 176.117 0.258 0.000 1.180 132 I CA 0.486 61.899 61.300 0.188 0.000 1.404 132 I CB -0.070 37.982 38.000 0.087 0.000 1.389 132 I HN 0.548 nan 8.210 nan 0.000 0.549 133 S N 7.240 123.139 115.700 0.331 0.000 2.269 133 S HA 0.317 4.787 4.470 0.000 0.000 0.194 133 S C -1.674 172.969 174.600 0.072 0.000 1.547 133 S CA -1.188 57.192 58.200 0.300 0.000 1.186 133 S CB 0.915 64.494 63.200 0.632 0.000 1.069 133 S HN 0.483 nan 8.310 nan 0.000 0.473 134 P HA 0.011 nan 4.420 nan 0.000 0.223 134 P C -0.258 176.580 177.300 -0.771 0.000 1.151 134 P CA 0.575 63.308 63.100 -0.611 0.000 0.787 134 P CB -0.097 31.172 31.700 -0.720 0.000 0.788 135 F N -0.559 119.302 119.950 -0.148 0.000 2.415 135 F HA 0.508 5.035 4.527 0.000 0.000 0.348 135 F C 1.864 177.571 175.800 -0.156 0.000 1.119 135 F CA -1.047 56.860 58.000 -0.155 0.000 1.069 135 F CB 0.938 39.883 39.000 -0.091 0.000 1.124 135 F HN -0.167 nan 8.300 nan 0.000 0.472 136 A N 3.593 126.411 122.820 -0.003 0.000 1.927 136 A HA -0.228 4.092 4.320 0.000 0.000 0.220 136 A C 2.393 179.945 177.584 -0.054 0.000 1.185 136 A CA 1.838 53.836 52.037 -0.066 0.000 0.639 136 A CB -0.535 18.420 19.000 -0.075 0.000 0.820 136 A HN 0.825 nan 8.150 nan 0.000 0.451 137 K N -0.517 119.873 120.400 -0.017 0.000 2.020 137 K HA -0.238 4.082 4.320 0.000 0.000 0.212 137 K C 1.504 178.067 176.600 -0.062 0.000 1.050 137 K CA 2.041 58.300 56.287 -0.048 0.000 0.929 137 K CB -0.383 32.084 32.500 -0.055 0.000 0.714 137 K HN 0.549 nan 8.250 nan 0.000 0.443 138 D N 0.068 120.465 120.400 -0.005 0.000 2.117 138 D HA -0.134 4.506 4.640 0.000 0.000 0.198 138 D C 2.093 178.296 176.300 -0.162 0.000 0.982 138 D CA 0.989 54.971 54.000 -0.030 0.000 0.828 138 D CB -0.141 40.711 40.800 0.086 0.000 0.967 138 D HN 0.286 nan 8.370 nan 0.000 0.464 139 R N 0.815 121.208 120.500 -0.177 0.000 2.096 139 R HA -0.078 4.262 4.340 0.000 0.000 0.235 139 R C 2.210 178.279 176.300 -0.385 0.000 1.127 139 R CA 0.683 56.572 56.100 -0.353 0.000 0.968 139 R CB -0.070 30.107 30.300 -0.205 0.000 0.861 139 R HN 0.252 nan 8.270 nan 0.000 0.440 140 E N 0.809 120.854 120.200 -0.259 0.000 2.028 140 E HA -0.149 4.201 4.350 0.000 0.000 0.191 140 E C 1.769 178.190 176.600 -0.298 0.000 0.988 140 E CA 0.828 57.076 56.400 -0.252 0.000 0.799 140 E CB -0.205 29.399 29.700 -0.161 0.000 0.755 140 E HN 0.343 nan 8.360 nan 0.000 0.447 141 N N 0.268 118.825 118.700 -0.238 0.000 2.091 141 N HA -0.210 4.530 4.740 0.000 0.000 0.193 141 N C 1.813 177.153 175.510 -0.284 0.000 1.021 141 N CA 1.308 54.228 53.050 -0.216 0.000 0.862 141 N CB -0.027 38.370 38.487 -0.150 0.000 1.018 141 N HN 0.090 nan 8.380 nan 0.000 0.429 142 A N 1.491 124.065 122.820 -0.410 0.000 1.877 142 A HA -0.164 4.156 4.320 0.000 0.000 0.216 142 A C 2.194 179.284 177.584 -0.825 0.000 1.186 142 A CA 1.249 52.988 52.037 -0.497 0.000 0.620 142 A CB -0.586 17.948 19.000 -0.777 0.000 0.822 142 A HN 0.306 nan 8.150 nan 0.000 0.443 143 R N 0.074 119.749 120.500 -1.375 0.000 2.081 143 R HA -0.183 4.157 4.340 0.000 0.000 0.235 143 R C 2.262 178.199 176.300 -0.605 0.000 1.131 143 R CA 1.973 57.116 56.100 -1.595 0.000 0.960 143 R CB -0.309 29.355 30.300 -1.061 0.000 0.856 143 R HN 0.554 nan 8.270 nan 0.000 0.436 144 K N 1.183 121.340 120.400 -0.405 0.000 2.009 144 K HA -0.169 4.151 4.320 0.000 0.000 0.210 144 K C 2.177 178.687 176.600 -0.149 0.000 1.049 144 K CA 2.160 58.314 56.287 -0.222 0.000 0.929 144 K CB -0.407 31.979 32.500 -0.190 0.000 0.714 144 K HN 0.483 nan 8.250 nan 0.000 0.440 145 I N -1.805 118.681 120.570 -0.140 0.000 2.756 145 I HA -0.173 3.997 4.170 0.000 0.000 0.262 145 I C 1.328 177.372 176.117 -0.122 0.000 1.225 145 I CA 1.192 62.422 61.300 -0.116 0.000 1.472 145 I CB -0.432 37.496 38.000 -0.121 0.000 1.094 145 I HN 0.146 nan 8.210 nan 0.000 0.454 146 H N 1.265 120.247 119.070 -0.147 0.000 2.343 146 H HA 0.037 4.593 4.556 0.000 0.000 0.303 146 H C 2.133 177.420 175.328 -0.069 0.000 1.068 146 H CA 1.602 57.614 56.048 -0.061 0.000 1.359 146 H CB -0.124 29.638 29.762 -0.000 0.000 1.402 146 H HN 0.367 nan 8.280 nan 0.000 0.515 147 E N 0.433 120.640 120.200 0.012 0.000 2.033 147 E HA -0.222 4.128 4.350 0.000 0.000 0.199 147 E C 2.299 178.885 176.600 -0.023 0.000 1.011 147 E CA 1.669 58.057 56.400 -0.020 0.000 0.815 147 E CB -0.097 29.566 29.700 -0.062 0.000 0.755 147 E HN 0.271 nan 8.360 nan 0.000 0.451 148 S N 0.295 115.969 115.700 -0.042 0.000 2.414 148 S HA -0.300 4.170 4.470 0.000 0.000 0.241 148 S C 1.801 176.380 174.600 -0.035 0.000 1.079 148 S CA 1.470 59.645 58.200 -0.042 0.000 1.087 148 S CB -0.272 62.895 63.200 -0.055 0.000 0.927 148 S HN 0.449 nan 8.310 nan 0.000 0.456 149 A N -0.196 122.605 122.820 -0.031 0.000 2.345 149 A HA 0.542 4.863 4.320 0.000 0.000 0.225 149 A C 1.478 179.054 177.584 -0.013 0.000 1.243 149 A CA 0.635 52.654 52.037 -0.030 0.000 0.875 149 A CB -0.700 18.275 19.000 -0.042 0.000 0.929 149 A HN 1.005 nan 8.150 nan 0.000 0.502 150 G N -0.517 108.284 108.800 0.002 0.000 2.225 150 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 150 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 150 G C -0.013 174.922 174.900 0.058 0.000 1.024 150 G CA 0.583 45.692 45.100 0.015 0.000 0.784 150 G HN 0.499 nan 8.290 nan 0.000 0.507 151 L N 0.755 122.038 121.223 0.100 0.000 2.264 151 L HA 0.389 4.729 4.340 0.000 0.000 0.289 151 L C -1.883 175.080 176.870 0.155 0.000 1.044 151 L CA -2.265 52.688 54.840 0.187 0.000 0.807 151 L CB 1.528 43.734 42.059 0.245 0.000 1.192 151 L HN -0.125 nan 8.230 nan 0.000 0.425 152 P HA 0.072 nan 4.420 nan 0.000 0.268 152 P C -1.157 175.889 177.300 -0.424 0.000 1.205 152 P CA 0.170 63.153 63.100 -0.195 0.000 0.771 152 P CB 0.385 32.004 31.700 -0.135 0.000 0.858 153 F N 3.673 123.106 119.950 -0.862 0.000 2.561 153 F HA 0.585 5.113 4.527 0.000 0.000 0.313 153 F C -1.646 173.674 175.800 -0.800 0.000 1.126 153 F CA -0.857 56.687 58.000 -0.760 0.000 0.918 153 F CB 1.115 39.791 39.000 -0.540 0.000 1.199 153 F HN 0.119 nan 8.300 nan 0.000 0.444 154 F N 4.525 124.249 119.950 -0.377 0.000 2.445 154 F HA 0.301 4.829 4.527 0.000 0.000 0.348 154 F C -0.181 175.457 175.800 -0.270 0.000 1.125 154 F CA -0.810 57.074 58.000 -0.194 0.000 0.983 154 F CB 1.641 40.570 39.000 -0.118 0.000 1.198 154 F HN 0.448 nan 8.300 nan 0.000 0.436 155 E N 4.774 125.024 120.200 0.084 0.000 2.105 155 E HA 0.268 4.618 4.350 0.000 0.000 0.285 155 E C -0.834 175.876 176.600 0.183 0.000 1.055 155 E CA -0.483 56.000 56.400 0.138 0.000 0.843 155 E CB 0.557 30.380 29.700 0.205 0.000 1.067 155 E HN 0.403 nan 8.360 nan 0.000 0.398 156 I N 5.819 126.503 120.570 0.189 0.000 2.312 156 I HA 0.150 4.320 4.170 0.000 0.000 0.290 156 I C -0.240 176.044 176.117 0.279 0.000 1.008 156 I CA -0.775 60.629 61.300 0.173 0.000 1.226 156 I CB 0.188 38.238 38.000 0.083 0.000 1.371 156 I HN 0.530 nan 8.210 nan 0.000 0.468 157 F N 8.154 128.158 119.950 0.090 0.000 2.404 157 F HA 0.278 4.805 4.527 0.000 0.000 0.359 157 F C 0.073 175.906 175.800 0.054 0.000 1.134 157 F CA -0.965 57.096 58.000 0.102 0.000 1.160 157 F CB 0.576 39.644 39.000 0.113 0.000 1.186 157 F HN 0.129 nan 8.300 nan 0.000 0.526 158 V N 6.085 126.038 119.914 0.064 0.000 2.338 158 V HA 0.105 4.225 4.120 0.000 0.000 0.255 158 V C -0.300 175.547 176.094 -0.411 0.000 1.082 158 V CA -0.402 61.807 62.300 -0.152 0.000 0.951 158 V CB 0.426 32.231 31.823 -0.030 0.000 1.102 158 V HN 0.602 nan 8.190 nan 0.000 0.489 159 D N 4.413 124.404 120.400 -0.683 0.000 2.440 159 D HA 0.677 5.317 4.640 0.000 0.000 0.239 159 D C -0.276 175.796 176.300 -0.380 0.000 1.084 159 D CA -0.024 53.458 54.000 -0.864 0.000 0.843 159 D CB 1.628 41.599 40.800 -1.381 0.000 1.097 159 D HN 0.668 nan 8.370 nan 0.000 0.531 160 A N 3.951 126.625 122.820 -0.243 0.000 2.498 160 A HA 0.781 5.101 4.320 0.000 0.000 0.298 160 A C -2.709 174.816 177.584 -0.097 0.000 1.075 160 A CA -1.494 50.455 52.037 -0.147 0.000 0.714 160 A CB 1.246 20.172 19.000 -0.123 0.000 1.299 160 A HN 0.475 nan 8.150 nan 0.000 0.407 161 P HA 0.233 nan 4.420 nan 0.000 0.272 161 P C 1.045 178.316 177.300 -0.048 0.000 1.223 161 P CA -0.524 62.553 63.100 -0.039 0.000 0.784 161 P CB 0.609 32.291 31.700 -0.031 0.000 0.923 162 L N 3.563 124.774 121.223 -0.020 0.000 2.013 162 L HA -0.305 4.035 4.340 0.000 0.000 0.212 162 L C 1.846 178.666 176.870 -0.083 0.000 1.073 162 L CA 2.626 57.456 54.840 -0.017 0.000 0.753 162 L CB -1.280 40.806 42.059 0.044 0.000 0.890 162 L HN 0.508 nan 8.230 nan 0.000 0.432 163 N N -0.700 117.962 118.700 -0.064 0.000 2.084 163 N HA -0.242 4.498 4.740 0.000 0.000 0.190 163 N C 1.771 177.205 175.510 -0.127 0.000 1.030 163 N CA 1.953 54.951 53.050 -0.087 0.000 0.849 163 N CB -0.591 37.867 38.487 -0.048 0.000 1.012 163 N HN 0.307 nan 8.380 nan 0.000 0.423 164 I N 1.151 121.659 120.570 -0.105 0.000 2.163 164 I HA -0.279 3.891 4.170 0.000 0.000 0.243 164 I C 2.294 178.319 176.117 -0.154 0.000 1.085 164 I CA 0.684 61.919 61.300 -0.109 0.000 1.347 164 I CB -1.568 36.382 38.000 -0.083 0.000 1.044 164 I HN 0.397 nan 8.210 nan 0.000 0.408 165 C N 0.458 119.652 119.300 -0.177 0.000 2.398 165 C HA -0.206 4.254 4.460 0.000 0.000 0.276 165 C C 2.865 177.563 174.990 -0.486 0.000 1.222 165 C CA 1.150 60.032 59.018 -0.227 0.000 1.746 165 C CB -1.041 26.615 27.740 -0.141 0.000 2.039 165 C HN 0.543 nan 8.230 nan 0.000 0.470 166 E N 0.794 120.587 120.200 -0.679 0.000 2.077 166 E HA -0.171 4.179 4.350 0.000 0.000 0.193 166 E C 2.118 178.488 176.600 -0.382 0.000 0.989 166 E CA 1.489 57.370 56.400 -0.865 0.000 0.800 166 E CB -0.006 29.351 29.700 -0.571 0.000 0.746 166 E HN 0.624 nan 8.360 nan 0.000 0.452 167 S N 0.453 116.014 115.700 -0.232 0.000 2.399 167 S HA -0.141 4.330 4.470 0.000 0.000 0.231 167 S C 1.835 176.369 174.600 -0.111 0.000 1.022 167 S CA 1.038 59.159 58.200 -0.132 0.000 0.983 167 S CB -0.197 62.945 63.200 -0.096 0.000 0.803 167 S HN 0.254 nan 8.310 nan 0.000 0.480 168 R N 1.205 121.628 120.500 -0.129 0.000 2.075 168 R HA -0.025 4.316 4.340 0.000 0.000 0.232 168 R C 0.287 176.557 176.300 -0.050 0.000 1.126 168 R CA 0.840 56.892 56.100 -0.079 0.000 0.963 168 R CB -0.444 29.814 30.300 -0.071 0.000 0.858 168 R HN 0.164 nan 8.270 nan 0.000 0.435 169 D N 0.484 120.848 120.400 -0.061 0.000 2.859 169 D HA -0.145 4.495 4.640 0.000 0.000 0.215 169 D C 0.623 176.958 176.300 0.059 0.000 1.253 169 D CA 0.220 54.255 54.000 0.059 0.000 0.673 169 D CB -0.421 40.407 40.800 0.048 0.000 0.941 169 D HN -0.038 nan 8.370 nan 0.000 0.394 170 V N 1.025 120.976 119.914 0.063 0.000 2.380 170 V HA -0.240 3.880 4.120 0.000 0.000 0.251 170 V C 2.209 178.319 176.094 0.027 0.000 1.063 170 V CA 2.282 64.601 62.300 0.032 0.000 1.055 170 V CB -0.186 31.652 31.823 0.026 0.000 0.657 170 V HN 0.412 nan 8.190 nan 0.000 0.455 171 K N -1.441 118.987 120.400 0.046 0.000 2.413 171 K HA 0.388 4.708 4.320 0.000 0.000 0.204 171 K C 1.213 177.817 176.600 0.007 0.000 1.041 171 K CA 0.579 56.879 56.287 0.022 0.000 1.082 171 K CB 1.189 33.705 32.500 0.026 0.000 0.871 171 K HN 0.438 nan 8.250 nan 0.000 0.535 172 G N 1.497 110.308 108.800 0.019 0.000 2.179 172 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 172 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 172 G C 0.788 175.657 174.900 -0.051 0.000 0.977 172 G CA 0.285 45.382 45.100 -0.005 0.000 0.641 172 G HN 0.228 nan 8.290 nan 0.000 0.533 173 L N -1.346 119.827 121.223 -0.083 0.000 2.191 173 L HA -0.015 4.325 4.340 0.000 0.000 0.212 173 L C 2.524 179.100 176.870 -0.490 0.000 1.103 173 L CA 1.419 56.066 54.840 -0.322 0.000 0.769 173 L CB -0.425 41.409 42.059 -0.375 0.000 0.908 173 L HN 0.352 nan 8.230 nan 0.000 0.438 174 Y N 0.769 120.923 120.300 -0.244 0.000 2.176 174 Y HA -0.233 4.317 4.550 0.000 0.000 0.291 174 Y C 2.694 178.499 175.900 -0.158 0.000 1.122 174 Y CA 1.667 59.651 58.100 -0.194 0.000 1.128 174 Y CB -0.280 38.154 38.460 -0.044 0.000 1.005 174 Y HN 0.139 nan 8.280 nan 0.000 0.509 175 K N 0.480 120.905 120.400 0.042 0.000 2.063 175 K HA -0.185 4.135 4.320 0.000 0.000 0.208 175 K C 1.944 178.506 176.600 -0.063 0.000 1.048 175 K CA 1.762 58.047 56.287 -0.004 0.000 0.928 175 K CB -0.391 32.108 32.500 -0.003 0.000 0.713 175 K HN 0.118 nan 8.250 nan 0.000 0.442 176 R N 0.417 120.847 120.500 -0.118 0.000 2.083 176 R HA -0.072 4.268 4.340 0.000 0.000 0.237 176 R C 2.551 178.735 176.300 -0.194 0.000 1.137 176 R CA 1.573 57.580 56.100 -0.155 0.000 0.951 176 R CB -0.556 29.632 30.300 -0.187 0.000 0.851 176 R HN 0.443 nan 8.270 nan 0.000 0.434 177 A N 0.749 123.383 122.820 -0.309 0.000 2.014 177 A HA -0.058 4.262 4.320 0.000 0.000 0.218 177 A C 1.958 179.477 177.584 -0.109 0.000 1.163 177 A CA 0.780 52.641 52.037 -0.293 0.000 0.652 177 A CB -0.105 18.535 19.000 -0.600 0.000 0.808 177 A HN 0.084 nan 8.150 nan 0.000 0.449 178 R N -0.267 120.196 120.500 -0.063 0.000 2.093 178 R HA 0.061 4.401 4.340 0.000 0.000 0.224 178 R C 1.923 178.215 176.300 -0.014 0.000 1.101 178 R CA 1.176 57.275 56.100 -0.002 0.000 0.979 178 R CB -0.931 29.387 30.300 0.029 0.000 0.877 178 R HN 0.446 nan 8.270 nan 0.000 0.441 179 A N 0.153 122.952 122.820 -0.034 0.000 2.261 179 A HA 0.277 4.597 4.320 0.000 0.000 0.208 179 A C 1.317 178.880 177.584 -0.035 0.000 1.223 179 A CA 0.830 52.849 52.037 -0.030 0.000 0.833 179 A CB -0.463 18.516 19.000 -0.035 0.000 0.830 179 A HN 0.441 nan 8.150 nan 0.000 0.483 180 G N -0.644 108.133 108.800 -0.038 0.000 2.212 180 G HA2 -0.363 3.597 3.960 0.000 0.000 0.266 180 G HA3 -0.363 3.597 3.960 0.000 0.000 0.266 180 G C 0.767 175.637 174.900 -0.051 0.000 0.978 180 G CA 0.897 45.977 45.100 -0.033 0.000 0.632 180 G HN 0.574 nan 8.290 nan 0.000 0.537 181 E N -0.268 119.889 120.200 -0.072 0.000 2.106 181 E HA 0.128 4.479 4.350 0.000 0.000 0.192 181 E C 1.237 177.767 176.600 -0.116 0.000 0.984 181 E CA 0.901 57.250 56.400 -0.085 0.000 0.806 181 E CB 0.058 29.704 29.700 -0.090 0.000 0.750 181 E HN 0.713 nan 8.360 nan 0.000 0.458 182 I N 1.256 121.733 120.570 -0.155 0.000 2.412 182 I HA 0.259 4.429 4.170 0.000 0.000 0.296 182 I C 0.057 176.118 176.117 -0.093 0.000 0.987 182 I CA -0.913 60.281 61.300 -0.178 0.000 1.180 182 I CB 1.272 39.103 38.000 -0.283 0.000 1.340 182 I HN -0.196 nan 8.210 nan 0.000 0.455 183 K N 2.989 123.353 120.400 -0.059 0.000 2.281 183 K HA 0.509 4.829 4.320 0.000 0.000 0.242 183 K C 0.487 177.128 176.600 0.068 0.000 0.971 183 K CA -0.537 55.758 56.287 0.013 0.000 0.834 183 K CB 1.742 34.248 32.500 0.011 0.000 1.181 183 K HN 0.874 nan 8.250 nan 0.000 0.435 184 G N 1.425 110.286 108.800 0.102 0.000 2.198 184 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 184 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 184 G C -0.285 174.707 174.900 0.153 0.000 1.025 184 G CA 0.105 45.282 45.100 0.127 0.000 0.769 184 G HN 0.424 nan 8.290 nan 0.000 0.507 185 F N 2.222 122.167 119.950 -0.008 0.000 2.472 185 F HA 0.545 5.072 4.527 0.000 0.000 0.364 185 F C 1.199 176.988 175.800 -0.018 0.000 1.090 185 F CA 0.056 58.031 58.000 -0.041 0.000 1.188 185 F CB 0.977 39.904 39.000 -0.122 0.000 1.105 185 F HN 0.188 nan 8.300 nan 0.000 0.536 186 T N 4.278 118.418 114.554 -0.691 0.000 2.867 186 T HA 0.412 4.762 4.350 0.000 0.000 0.297 186 T C 1.050 175.537 174.700 -0.355 0.000 0.989 186 T CA 0.687 62.538 62.100 -0.414 0.000 1.159 186 T CB 0.133 68.811 68.868 -0.316 0.000 0.928 186 T HN 1.357 nan 8.240 nan 0.000 0.538 187 G N 3.671 112.431 108.800 -0.067 0.000 2.258 187 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 187 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 187 G C 0.671 175.655 174.900 0.141 0.000 1.006 187 G CA 0.376 45.515 45.100 0.064 0.000 0.620 187 G HN 0.709 nan 8.290 nan 0.000 0.511 188 I N 0.600 121.259 120.570 0.149 0.000 3.393 188 I HA 0.246 4.416 4.170 0.000 0.000 0.250 188 I C 0.855 177.049 176.117 0.128 0.000 1.122 188 I CA 0.883 62.290 61.300 0.179 0.000 1.484 188 I CB 0.245 38.393 38.000 0.247 0.000 1.468 188 I HN 0.181 nan 8.210 nan 0.000 0.461 189 D N 0.985 121.461 120.400 0.126 0.000 2.891 189 D HA 0.208 4.849 4.640 0.000 0.000 0.332 189 D C -0.452 175.906 176.300 0.097 0.000 1.369 189 D CA -0.056 54.005 54.000 0.101 0.000 0.827 189 D CB 0.404 41.259 40.800 0.092 0.000 1.141 189 D HN 0.258 nan 8.370 nan 0.000 0.464 190 S N -1.303 114.449 115.700 0.086 0.000 2.586 190 S HA 0.287 4.758 4.470 0.000 0.000 0.277 190 S C -1.269 173.375 174.600 0.073 0.000 1.131 190 S CA -0.975 57.285 58.200 0.100 0.000 0.848 190 S CB 1.784 65.054 63.200 0.116 0.000 1.091 190 S HN -0.121 nan 8.310 nan 0.000 0.453 191 D N 1.025 121.492 120.400 0.113 0.000 2.382 191 D HA 0.299 4.939 4.640 0.000 0.000 0.245 191 D C -0.924 175.351 176.300 -0.042 0.000 1.120 191 D CA 0.365 54.411 54.000 0.077 0.000 0.890 191 D CB 0.522 41.406 40.800 0.140 0.000 1.201 191 D HN 0.582 nan 8.370 nan 0.000 0.433 192 Y N 1.106 121.344 120.300 -0.103 0.000 2.331 192 Y HA 0.218 4.768 4.550 0.000 0.000 0.338 192 Y C -0.218 175.624 175.900 -0.096 0.000 0.992 192 Y CA -0.629 57.377 58.100 -0.157 0.000 1.121 192 Y CB 0.951 39.355 38.460 -0.094 0.000 1.184 192 Y HN 0.215 nan 8.280 nan 0.000 0.469 193 E N 6.221 125.974 120.200 -0.746 0.000 2.046 193 E HA 0.171 4.521 4.350 0.000 0.000 0.279 193 E C -0.820 175.397 176.600 -0.638 0.000 0.989 193 E CA -0.662 55.464 56.400 -0.457 0.000 0.798 193 E CB 0.763 30.310 29.700 -0.256 0.000 1.086 193 E HN 0.536 nan 8.360 nan 0.000 0.399 194 K N 3.941 124.171 120.400 -0.282 0.000 2.484 194 K HA 0.047 4.367 4.320 0.000 0.000 0.280 194 K C -2.257 174.097 176.600 -0.410 0.000 1.013 194 K CA -1.175 54.916 56.287 -0.328 0.000 1.029 194 K CB -0.085 32.380 32.500 -0.058 0.000 0.902 194 K HN 0.208 nan 8.250 nan 0.000 0.481 195 P HA -0.028 nan 4.420 nan 0.000 0.268 195 P C 0.208 177.411 177.300 -0.162 0.000 1.204 195 P CA -0.028 62.877 63.100 -0.325 0.000 0.768 195 P CB 0.721 32.239 31.700 -0.302 0.000 0.842 196 E N 1.366 121.514 120.200 -0.087 0.000 2.047 196 E HA -0.080 4.270 4.350 0.000 0.000 0.191 196 E C 0.851 177.456 176.600 0.008 0.000 0.987 196 E CA 1.777 58.160 56.400 -0.028 0.000 0.799 196 E CB -0.381 29.303 29.700 -0.027 0.000 0.752 196 E HN 0.555 nan 8.360 nan 0.000 0.449 197 T N -0.209 114.353 114.554 0.013 0.000 3.624 197 T HA 0.299 4.649 4.350 0.000 0.000 0.244 197 T C -2.650 172.090 174.700 0.068 0.000 1.063 197 T CA -1.498 60.626 62.100 0.040 0.000 1.252 197 T CB 0.830 69.715 68.868 0.029 0.000 1.021 197 T HN -0.149 nan 8.240 nan 0.000 0.590 198 P HA 0.455 nan 4.420 nan 0.000 0.282 198 P C 0.525 177.904 177.300 0.131 0.000 1.249 198 P CA -0.299 62.880 63.100 0.132 0.000 0.806 198 P CB 1.635 33.447 31.700 0.188 0.000 0.984 199 E N 0.724 121.009 120.200 0.143 0.000 2.160 199 E HA -0.101 4.249 4.350 0.000 0.000 0.195 199 E C 0.499 177.142 176.600 0.072 0.000 0.991 199 E CA 1.467 57.940 56.400 0.121 0.000 0.810 199 E CB 0.027 29.836 29.700 0.182 0.000 0.742 199 E HN 0.316 nan 8.360 nan 0.000 0.466 200 R N -0.861 119.687 120.500 0.081 0.000 2.707 200 R HA 0.450 4.790 4.340 0.000 0.000 0.272 200 R C -1.372 174.982 176.300 0.089 0.000 1.011 200 R CA -0.803 55.325 56.100 0.047 0.000 0.893 200 R CB 1.987 32.277 30.300 -0.016 0.000 1.233 200 R HN -0.199 nan 8.270 nan 0.000 0.464 201 V N 3.750 123.696 119.914 0.053 0.000 2.350 201 V HA 0.414 4.534 4.120 0.000 0.000 0.285 201 V C -0.006 176.049 176.094 -0.065 0.000 1.014 201 V CA -0.737 61.578 62.300 0.024 0.000 0.831 201 V CB 1.605 33.459 31.823 0.050 0.000 1.000 201 V HN 0.430 nan 8.190 nan 0.000 0.433 202 L N 5.520 126.669 121.223 -0.122 0.000 2.255 202 L HA 0.513 4.853 4.340 0.000 0.000 0.289 202 L C 0.372 177.134 176.870 -0.181 0.000 1.046 202 L CA -0.602 54.163 54.840 -0.124 0.000 0.816 202 L CB 0.892 42.892 42.059 -0.099 0.000 1.197 202 L HN 0.456 nan 8.230 nan 0.000 0.427 203 K N 2.789 123.109 120.400 -0.133 0.000 2.142 203 K HA 0.113 4.434 4.320 0.000 0.000 0.250 203 K C 1.221 177.756 176.600 -0.108 0.000 1.148 203 K CA -0.086 56.120 56.287 -0.134 0.000 1.040 203 K CB 0.638 33.084 32.500 -0.091 0.000 1.569 203 K HN 0.643 nan 8.250 nan 0.000 0.361 204 T N -2.179 112.300 114.554 -0.125 0.000 3.160 204 T HA -0.064 4.286 4.350 0.000 0.000 0.257 204 T C 1.205 175.858 174.700 -0.078 0.000 1.147 204 T CA 0.620 62.663 62.100 -0.094 0.000 1.064 204 T CB -0.038 68.772 68.868 -0.098 0.000 0.949 204 T HN 0.231 nan 8.240 nan 0.000 0.526 205 N N -0.042 118.609 118.700 -0.081 0.000 2.236 205 N HA 0.275 5.015 4.740 0.000 0.000 0.196 205 N C 1.006 176.484 175.510 -0.053 0.000 1.114 205 N CA 0.055 53.066 53.050 -0.065 0.000 0.859 205 N CB -0.028 38.419 38.487 -0.067 0.000 0.982 205 N HN 0.428 nan 8.380 nan 0.000 0.493 206 L N -1.090 120.101 121.223 -0.053 0.000 3.086 206 L HA 0.374 4.714 4.340 0.000 0.000 0.274 206 L C -0.277 176.571 176.870 -0.037 0.000 1.184 206 L CA -0.178 54.636 54.840 -0.042 0.000 1.002 206 L CB 0.357 42.391 42.059 -0.041 0.000 1.383 206 L HN 0.079 nan 8.230 nan 0.000 0.582 207 S N -1.740 113.936 115.700 -0.040 0.000 2.656 207 S HA 0.475 4.945 4.470 0.000 0.000 0.273 207 S C -0.229 174.352 174.600 -0.032 0.000 1.168 207 S CA -0.609 57.571 58.200 -0.033 0.000 0.817 207 S CB 1.489 64.671 63.200 -0.030 0.000 1.146 207 S HN 0.077 nan 8.310 nan 0.000 0.475 208 T N -1.021 113.517 114.554 -0.027 0.000 2.860 208 T HA 0.371 4.721 4.350 0.000 0.000 0.299 208 T C 1.462 176.151 174.700 -0.020 0.000 1.045 208 T CA -0.354 61.733 62.100 -0.022 0.000 1.071 208 T CB 0.395 69.252 68.868 -0.018 0.000 0.985 208 T HN 0.594 nan 8.240 nan 0.000 0.537 209 V N 1.719 121.624 119.914 -0.014 0.000 2.317 209 V HA -0.213 3.907 4.120 0.000 0.000 0.251 209 V C 2.975 179.066 176.094 -0.005 0.000 1.065 209 V CA 2.470 64.765 62.300 -0.008 0.000 1.049 209 V CB -1.228 30.600 31.823 0.008 0.000 0.651 209 V HN 1.099 nan 8.190 nan 0.000 0.450 210 S N -0.755 114.945 115.700 -0.001 0.000 2.355 210 S HA -0.208 4.262 4.470 0.000 0.000 0.222 210 S C 1.792 176.397 174.600 0.008 0.000 1.031 210 S CA 1.587 59.790 58.200 0.005 0.000 0.993 210 S CB -0.413 62.788 63.200 0.001 0.000 0.859 210 S HN 0.656 nan 8.310 nan 0.000 0.453 211 D N 0.587 120.984 120.400 -0.005 0.000 2.178 211 D HA -0.059 4.581 4.640 0.000 0.000 0.201 211 D C 2.108 178.430 176.300 0.037 0.000 0.980 211 D CA 0.925 54.930 54.000 0.008 0.000 0.842 211 D CB -0.520 40.271 40.800 -0.015 0.000 0.948 211 D HN 0.415 nan 8.370 nan 0.000 0.472 212 C N 0.222 119.521 119.300 -0.001 0.000 2.453 212 C HA -0.071 4.390 4.460 0.000 0.000 0.277 212 C C 2.950 177.913 174.990 -0.045 0.000 1.262 212 C CA 0.119 59.121 59.018 -0.025 0.000 1.718 212 C CB -0.789 26.927 27.740 -0.040 0.000 2.031 212 C HN 0.164 nan 8.230 nan 0.000 0.480 213 V N 0.698 120.587 119.914 -0.043 0.000 2.332 213 V HA -0.270 3.850 4.120 0.000 0.000 0.248 213 V C 2.565 178.577 176.094 -0.137 0.000 1.055 213 V CA 2.397 64.644 62.300 -0.088 0.000 1.038 213 V CB -0.977 30.808 31.823 -0.062 0.000 0.651 213 V HN 0.683 nan 8.190 nan 0.000 0.450 214 H N 0.164 119.137 119.070 -0.161 0.000 2.389 214 H HA -0.159 4.397 4.556 0.000 0.000 0.299 214 H C 2.297 177.520 175.328 -0.175 0.000 1.081 214 H CA 1.937 57.875 56.048 -0.183 0.000 1.345 214 H CB 0.115 29.806 29.762 -0.118 0.000 1.393 214 H HN 0.530 nan 8.280 nan 0.000 0.520 215 Q N 0.070 119.749 119.800 -0.202 0.000 2.135 215 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 215 Q C 2.649 178.483 176.000 -0.277 0.000 0.981 215 Q CA 1.704 57.372 55.803 -0.225 0.000 0.856 215 Q CB 0.232 28.910 28.738 -0.100 0.000 0.902 215 Q HN 0.302 nan 8.270 nan 0.000 0.425 216 V N -0.274 119.485 119.914 -0.257 0.000 2.379 216 V HA -0.181 3.939 4.120 0.000 0.000 0.245 216 V C 2.176 178.038 176.094 -0.386 0.000 1.044 216 V CA 1.127 63.260 62.300 -0.278 0.000 1.036 216 V CB -0.373 31.323 31.823 -0.211 0.000 0.664 216 V HN 0.164 nan 8.190 nan 0.000 0.453 217 V N -0.064 119.573 119.914 -0.462 0.000 2.287 217 V HA -0.295 3.825 4.120 0.000 0.000 0.248 217 V C 2.486 178.265 176.094 -0.525 0.000 1.053 217 V CA 2.182 64.134 62.300 -0.581 0.000 1.027 217 V CB -0.616 30.730 31.823 -0.796 0.000 0.646 217 V HN 0.589 nan 8.190 nan 0.000 0.447 218 E N -0.430 119.441 120.200 -0.547 0.000 2.097 218 E HA -0.288 4.062 4.350 0.000 0.000 0.196 218 E C 2.154 178.544 176.600 -0.349 0.000 1.000 218 E CA 1.684 57.822 56.400 -0.436 0.000 0.804 218 E CB -0.248 29.190 29.700 -0.436 0.000 0.740 218 E HN 0.439 nan 8.360 nan 0.000 0.454 219 L N 1.014 122.022 121.223 -0.359 0.000 1.990 219 L HA -0.218 4.122 4.340 0.000 0.000 0.213 219 L C 2.121 178.712 176.870 -0.464 0.000 1.072 219 L CA 1.726 56.343 54.840 -0.371 0.000 0.755 219 L CB -0.490 41.324 42.059 -0.407 0.000 0.889 219 L HN 0.129 nan 8.230 nan 0.000 0.432 220 L N -1.118 119.798 121.223 -0.511 0.000 2.201 220 L HA -0.195 4.145 4.340 0.000 0.000 0.212 220 L C 2.604 179.260 176.870 -0.357 0.000 1.105 220 L CA 1.095 55.654 54.840 -0.467 0.000 0.775 220 L CB -0.501 41.330 42.059 -0.380 0.000 0.913 220 L HN 0.461 nan 8.230 nan 0.000 0.440 221 Q N -0.173 119.368 119.800 -0.432 0.000 2.062 221 Q HA -0.174 4.166 4.340 0.000 0.000 0.196 221 Q C 2.057 177.788 176.000 -0.449 0.000 0.967 221 Q CA 1.162 56.603 55.803 -0.604 0.000 0.832 221 Q CB 0.005 28.169 28.738 -0.957 0.000 0.899 221 Q HN 0.506 nan 8.270 nan 0.000 0.442 222 E N 0.525 120.576 120.200 -0.248 0.000 2.118 222 E HA -0.187 4.163 4.350 0.000 0.000 0.195 222 E C 1.580 178.177 176.600 -0.004 0.000 0.992 222 E CA 0.803 57.190 56.400 -0.022 0.000 0.804 222 E CB 0.110 29.797 29.700 -0.022 0.000 0.741 222 E HN 0.256 nan 8.360 nan 0.000 0.458 223 Q N 0.038 119.796 119.800 -0.070 0.000 2.320 223 Q HA 0.070 4.411 4.340 0.000 0.000 0.201 223 Q C -0.324 175.711 176.000 0.057 0.000 0.910 223 Q CA 0.094 55.914 55.803 0.029 0.000 0.946 223 Q CB 0.261 29.038 28.738 0.065 0.000 1.062 223 Q HN 0.318 nan 8.270 nan 0.000 0.503 224 N N -0.560 118.144 118.700 0.006 0.000 2.782 224 N HA -0.167 4.573 4.740 0.000 0.000 0.251 224 N C 0.423 175.951 175.510 0.030 0.000 1.101 224 N CA 0.478 53.548 53.050 0.032 0.000 0.764 224 N CB -0.735 37.803 38.487 0.085 0.000 1.122 224 N HN 0.186 nan 8.380 nan 0.000 0.561 225 I N -1.021 119.543 120.570 -0.010 0.000 2.731 225 I HA 0.111 4.281 4.170 0.000 0.000 0.260 225 I C 0.768 176.863 176.117 -0.036 0.000 1.138 225 I CA 1.082 62.384 61.300 0.002 0.000 1.461 225 I CB -0.173 37.836 38.000 0.015 0.000 1.128 225 I HN -0.042 nan 8.210 nan 0.000 0.438 226 V N 3.983 123.838 119.914 -0.099 0.000 2.487 226 V HA 0.350 4.471 4.120 0.000 0.000 0.298 226 V C -2.229 173.783 176.094 -0.138 0.000 1.028 226 V CA -1.509 60.733 62.300 -0.095 0.000 0.860 226 V CB 2.061 33.808 31.823 -0.126 0.000 0.991 226 V HN 0.036 nan 8.190 nan 0.000 0.427 227 P HA 0.150 nan 4.420 nan 0.000 0.270 227 P C -0.769 176.497 177.300 -0.057 0.000 1.223 227 P CA -0.035 63.060 63.100 -0.009 0.000 0.785 227 P CB 0.681 32.418 31.700 0.061 0.000 0.923 228 Y N 0.000 120.317 120.300 0.029 0.000 2.660 228 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 228 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 228 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758