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 3dry_1_A DATA FIRST_RESID 40 DATA SEQUENCE GSVSKWVRLN VGGTYFLTTR QTLcRDPKSF LYRLcQADPD LDSDKDETGA DATA SEQUENCE YLIDRDPTYF GPVLNYLRHG KLVINKDLAE EGVLEEAEFY NITSLIKLVK DATA SEQUENCE DKIRERDSKT SQVPVKHVYR VLQCQEEELT QMVSTMSDGW KFEQLVSIGS DATA SEQUENCE SXXXXXEDQA EFLCVVSKEL H 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 40 G C 0.000 174.894 174.900 -0.010 0.000 0.946 40 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 41 S N -0.300 115.394 115.700 -0.011 0.000 2.593 41 S HA 0.541 5.022 4.470 0.019 0.000 0.269 41 S C 0.681 175.270 174.600 -0.018 0.000 1.334 41 S CA 0.045 58.238 58.200 -0.010 0.000 1.015 41 S CB 2.016 65.212 63.200 -0.008 0.000 0.912 41 S HN 1.340 nan 8.310 nan 0.000 0.541 42 V N -2.077 117.829 119.914 -0.014 0.000 2.656 42 V HA 0.400 4.532 4.120 0.019 0.000 0.312 42 V C -0.162 175.922 176.094 -0.017 0.000 1.181 42 V CA -0.761 61.523 62.300 -0.026 0.000 1.250 42 V CB -0.248 31.561 31.823 -0.024 0.000 1.468 42 V HN 0.710 nan 8.190 nan 0.000 0.651 43 S N 1.658 117.352 115.700 -0.010 0.000 2.962 43 S HA 0.146 4.627 4.470 0.019 0.000 0.320 43 S C 1.159 175.753 174.600 -0.011 0.000 1.186 43 S CA 0.183 58.390 58.200 0.011 0.000 1.180 43 S CB 0.462 63.673 63.200 0.018 0.000 1.491 43 S HN 0.794 nan 8.310 nan 0.000 0.556 44 K N 1.998 122.382 120.400 -0.028 0.000 2.044 44 K HA 0.023 4.354 4.320 0.019 0.000 0.204 44 K C -0.209 176.219 176.600 -0.286 0.000 1.049 44 K CA 0.646 56.804 56.287 -0.215 0.000 0.945 44 K CB 0.193 32.484 32.500 -0.348 0.000 0.724 44 K HN 0.544 nan 8.250 nan 0.000 0.440 45 W N 0.174 121.486 121.300 0.019 0.000 2.448 45 W HA 0.466 5.137 4.660 0.017 0.000 0.339 45 W C -0.842 175.705 176.519 0.046 0.000 1.124 45 W CA -0.738 56.626 57.345 0.031 0.000 1.262 45 W CB 1.409 30.883 29.460 0.023 0.000 1.251 45 W HN -0.354 nan 8.180 nan 0.000 0.597 46 V N 2.279 122.391 119.914 0.331 0.000 2.891 46 V HA 0.428 4.559 4.120 0.019 0.000 0.304 46 V C -0.705 175.553 176.094 0.274 0.000 1.171 46 V CA -1.473 60.978 62.300 0.252 0.000 0.943 46 V CB 2.130 34.097 31.823 0.241 0.000 1.037 46 V HN 0.489 nan 8.190 nan 0.000 0.427 47 R N 4.641 125.277 120.500 0.227 0.000 2.346 47 R HA 0.748 5.099 4.340 0.019 0.000 0.311 47 R C -1.133 175.359 176.300 0.320 0.000 0.983 47 R CA -0.484 55.777 56.100 0.268 0.000 0.880 47 R CB 1.391 31.816 30.300 0.207 0.000 1.100 47 R HN 0.520 nan 8.270 nan 0.000 0.453 48 L N 2.234 123.690 121.223 0.388 0.000 2.307 48 L HA 0.349 4.700 4.340 0.019 0.000 0.284 48 L C 0.377 177.429 176.870 0.304 0.000 1.023 48 L CA -0.772 54.265 54.840 0.329 0.000 0.810 48 L CB 1.518 43.734 42.059 0.262 0.000 1.231 48 L HN 0.607 nan 8.230 nan 0.000 0.423 49 N N 2.383 121.167 118.700 0.140 0.000 2.994 49 N HA 0.067 4.818 4.740 0.019 0.000 0.306 49 N C -0.542 174.959 175.510 -0.015 0.000 1.348 49 N CA -0.195 52.819 53.050 -0.060 0.000 1.109 49 N CB 0.316 38.698 38.487 -0.175 0.000 1.415 49 N HN 0.301 nan 8.380 nan 0.000 0.529 50 V N 0.961 120.911 119.914 0.060 0.000 2.416 50 V HA 0.090 4.221 4.120 0.019 0.000 0.267 50 V C 1.475 177.595 176.094 0.044 0.000 1.007 50 V CA 0.772 63.047 62.300 -0.043 0.000 1.102 50 V CB -0.191 31.456 31.823 -0.293 0.000 1.035 50 V HN 0.661 nan 8.190 nan 0.000 0.473 51 G N 4.105 112.897 108.800 -0.012 0.000 2.225 51 G HA2 -0.031 3.940 3.960 0.019 0.000 0.267 51 G HA3 -0.031 3.940 3.960 0.019 0.000 0.267 51 G C 1.088 175.988 174.900 -0.001 0.000 1.024 51 G CA 0.761 45.859 45.100 -0.003 0.000 0.784 51 G HN 1.974 nan 8.290 nan 0.000 0.507 52 G N -1.965 106.808 108.800 -0.044 0.000 2.604 52 G HA2 0.097 4.068 3.960 0.019 0.000 0.205 52 G HA3 0.097 4.068 3.960 0.019 0.000 0.205 52 G C 0.962 175.794 174.900 -0.114 0.000 1.186 52 G CA 0.936 45.989 45.100 -0.079 0.000 0.753 52 G HN 2.428 nan 8.290 nan 0.000 0.526 53 T N 0.506 115.061 114.554 0.002 0.000 2.761 53 T HA 0.605 4.966 4.350 0.019 0.000 0.296 53 T C 0.490 175.241 174.700 0.085 0.000 0.934 53 T CA -0.443 61.677 62.100 0.033 0.000 1.091 53 T CB 0.762 69.665 68.868 0.058 0.000 0.896 53 T HN 0.375 nan 8.240 nan 0.000 0.515 54 Y N 2.713 123.047 120.300 0.057 0.000 2.394 54 Y HA 0.452 5.013 4.550 0.019 0.000 0.351 54 Y C 0.257 176.191 175.900 0.057 0.000 1.272 54 Y CA -0.246 57.925 58.100 0.119 0.000 1.508 54 Y CB 0.545 39.036 38.460 0.052 0.000 1.369 54 Y HN 0.654 nan 8.280 nan 0.000 0.639 55 F N 0.651 120.798 119.950 0.328 0.000 2.608 55 F HA 0.395 4.932 4.527 0.016 0.000 0.309 55 F C -1.320 174.623 175.800 0.237 0.000 1.103 55 F CA -0.881 57.277 58.000 0.263 0.000 0.954 55 F CB 1.478 40.676 39.000 0.331 0.000 1.267 55 F HN 0.142 nan 8.300 nan 0.000 0.444 56 L N 2.674 124.106 121.223 0.349 0.000 2.322 56 L HA 0.871 5.222 4.340 0.019 0.000 0.281 56 L C -0.435 176.652 176.870 0.362 0.000 1.014 56 L CA 0.170 55.194 54.840 0.307 0.000 0.815 56 L CB 1.810 43.969 42.059 0.167 0.000 1.247 56 L HN 0.669 nan 8.230 nan 0.000 0.421 57 T N 1.475 116.256 114.554 0.379 0.000 2.840 57 T HA 0.506 4.867 4.350 0.019 0.000 0.317 57 T C -0.854 173.970 174.700 0.206 0.000 1.401 57 T CA 0.000 62.282 62.100 0.302 0.000 1.028 57 T CB 1.081 70.063 68.868 0.190 0.000 1.317 57 T HN 0.822 nan 8.240 nan 0.000 0.495 58 T N 1.360 115.896 114.554 -0.029 0.000 2.897 58 T HA 0.364 4.726 4.350 0.019 0.000 0.294 58 T C 1.413 176.021 174.700 -0.153 0.000 1.004 58 T CA -0.569 61.356 62.100 -0.293 0.000 1.106 58 T CB 1.142 69.649 68.868 -0.601 0.000 0.949 58 T HN 0.769 nan 8.240 nan 0.000 0.520 59 R N 1.183 121.596 120.500 -0.147 0.000 2.134 59 R HA -0.254 4.097 4.340 0.019 0.000 0.248 59 R C 2.521 178.750 176.300 -0.117 0.000 1.143 59 R CA 2.340 58.380 56.100 -0.099 0.000 0.957 59 R CB -0.419 29.822 30.300 -0.099 0.000 0.867 59 R HN 0.901 nan 8.270 nan 0.000 0.441 60 Q N -0.946 118.766 119.800 -0.147 0.000 2.181 60 Q HA -0.143 4.208 4.340 0.019 0.000 0.205 60 Q C 1.534 177.476 176.000 -0.095 0.000 0.980 60 Q CA 2.104 57.835 55.803 -0.121 0.000 0.862 60 Q CB 0.127 28.782 28.738 -0.137 0.000 0.905 60 Q HN 0.380 nan 8.270 nan 0.000 0.429 61 T N 0.601 115.094 114.554 -0.101 0.000 2.867 61 T HA -0.066 4.296 4.350 0.019 0.000 0.268 61 T C 1.135 175.803 174.700 -0.055 0.000 1.057 61 T CA 0.765 62.818 62.100 -0.078 0.000 1.136 61 T CB 0.015 68.842 68.868 -0.069 0.000 0.874 61 T HN 0.266 nan 8.240 nan 0.000 0.466 62 L N 0.245 121.439 121.223 -0.049 0.000 2.672 62 L HA 0.243 4.594 4.340 0.019 0.000 0.236 62 L C 0.458 177.324 176.870 -0.006 0.000 1.186 62 L CA -0.153 54.667 54.840 -0.033 0.000 0.977 62 L CB 0.016 42.041 42.059 -0.055 0.000 1.203 62 L HN 0.238 nan 8.230 nan 0.000 0.448 63 c N -0.446 118.161 118.600 0.012 0.000 2.955 63 c HA 0.196 4.777 4.570 0.019 0.000 0.229 63 c C 1.917 176.069 174.090 0.103 0.000 1.842 63 c CA -0.441 55.951 56.329 0.106 0.000 1.539 63 c CB -0.339 42.176 42.510 0.009 0.000 2.869 63 c HN 0.521 nan 8.230 nan 0.000 0.503 64 R N 0.533 121.073 120.500 0.065 0.000 2.225 64 R HA 0.097 4.448 4.340 0.019 0.000 0.194 64 R C -0.094 176.230 176.300 0.040 0.000 0.957 64 R CA 0.766 56.880 56.100 0.022 0.000 1.042 64 R CB 0.228 30.507 30.300 -0.036 0.000 1.004 64 R HN 0.357 nan 8.270 nan 0.000 0.509 65 D N 0.790 121.231 120.400 0.068 0.000 2.446 65 D HA 0.168 4.820 4.640 0.019 0.000 0.251 65 D C -2.040 174.246 176.300 -0.023 0.000 1.137 65 D CA -2.128 51.895 54.000 0.039 0.000 0.890 65 D CB 2.005 42.854 40.800 0.081 0.000 1.071 65 D HN 0.053 nan 8.370 nan 0.000 0.528 66 P HA 0.014 nan 4.420 nan 0.000 0.242 66 P C 0.366 177.282 177.300 -0.640 0.000 1.197 66 P CA 0.330 62.971 63.100 -0.765 0.000 0.765 66 P CB 0.300 31.530 31.700 -0.784 0.000 0.936 67 K N -0.857 119.392 120.400 -0.252 0.000 2.399 67 K HA 0.206 4.537 4.320 0.019 0.000 0.204 67 K C 0.660 177.240 176.600 -0.035 0.000 1.023 67 K CA -0.050 56.152 56.287 -0.141 0.000 1.127 67 K CB 0.528 32.972 32.500 -0.093 0.000 0.856 67 K HN -0.043 nan 8.250 nan 0.000 0.514 68 S N 0.205 115.916 115.700 0.019 0.000 2.565 68 S HA 0.161 4.642 4.470 0.019 0.000 0.290 68 S C 0.695 175.408 174.600 0.189 0.000 1.150 68 S CA -0.790 57.480 58.200 0.117 0.000 1.058 68 S CB 0.515 63.800 63.200 0.142 0.000 1.032 68 S HN 0.258 nan 8.310 nan 0.000 0.510 69 F N 4.299 124.277 119.950 0.047 0.000 2.111 69 F HA -0.178 4.359 4.527 0.018 0.000 0.300 69 F C 1.383 177.230 175.800 0.079 0.000 1.088 69 F CA 1.941 59.960 58.000 0.032 0.000 1.243 69 F CB -0.664 38.329 39.000 -0.012 0.000 0.996 69 F HN 0.654 nan 8.300 nan 0.000 0.483 70 L N -1.370 119.829 121.223 -0.041 0.000 2.275 70 L HA -0.223 4.128 4.340 0.019 0.000 0.215 70 L C 2.181 178.964 176.870 -0.145 0.000 1.119 70 L CA 0.994 55.711 54.840 -0.205 0.000 0.790 70 L CB -1.065 40.971 42.059 -0.039 0.000 0.919 70 L HN 0.172 nan 8.230 nan 0.000 0.443 71 Y N 0.837 121.055 120.300 -0.136 0.000 2.403 71 Y HA -0.176 4.384 4.550 0.018 0.000 0.291 71 Y C 2.583 178.402 175.900 -0.136 0.000 1.143 71 Y CA 1.255 59.292 58.100 -0.104 0.000 1.257 71 Y CB -0.060 38.373 38.460 -0.047 0.000 0.984 71 Y HN 0.051 nan 8.280 nan 0.000 0.550 72 R N -1.088 119.338 120.500 -0.125 0.000 2.093 72 R HA -0.084 4.268 4.340 0.019 0.000 0.224 72 R C 1.905 178.015 176.300 -0.317 0.000 1.101 72 R CA 1.122 57.114 56.100 -0.179 0.000 0.979 72 R CB -0.445 29.786 30.300 -0.116 0.000 0.877 72 R HN 0.303 nan 8.270 nan 0.000 0.441 73 L N 0.598 121.534 121.223 -0.478 0.000 2.012 73 L HA -0.229 4.122 4.340 0.019 0.000 0.210 73 L C 2.751 179.439 176.870 -0.303 0.000 1.073 73 L CA 1.533 56.027 54.840 -0.577 0.000 0.748 73 L CB -1.009 40.650 42.059 -0.667 0.000 0.891 73 L HN 0.272 nan 8.230 nan 0.000 0.431 74 c N -0.318 118.108 118.600 -0.289 0.000 2.401 74 c HA -0.197 4.384 4.570 0.019 0.000 0.276 74 c C 2.704 176.627 174.090 -0.278 0.000 1.233 74 c CA 0.857 57.025 56.329 -0.270 0.000 1.753 74 c CB -0.746 41.551 42.510 -0.356 0.000 2.029 74 c HN 0.552 nan 8.230 nan 0.000 0.478 75 Q N 0.087 119.684 119.800 -0.339 0.000 2.444 75 Q HA 0.276 4.627 4.340 0.019 0.000 0.206 75 Q C 1.064 176.991 176.000 -0.122 0.000 0.948 75 Q CA 0.900 56.553 55.803 -0.249 0.000 0.946 75 Q CB -0.350 28.229 28.738 -0.266 0.000 1.027 75 Q HN 0.834 nan 8.270 nan 0.000 0.513 76 A N 2.114 124.878 122.820 -0.093 0.000 2.546 76 A HA -0.163 4.168 4.320 0.019 0.000 0.295 76 A C -0.281 177.304 177.584 0.003 0.000 1.455 76 A CA 0.585 52.622 52.037 -0.001 0.000 0.730 76 A CB -1.771 17.240 19.000 0.018 0.000 1.111 76 A HN 0.294 nan 8.150 nan 0.000 0.411 77 D N 0.446 120.830 120.400 -0.027 0.000 2.383 77 D HA 0.338 4.989 4.640 0.019 0.000 0.252 77 D C -0.863 175.461 176.300 0.040 0.000 1.166 77 D CA -1.296 52.700 54.000 -0.006 0.000 0.879 77 D CB 0.923 41.706 40.800 -0.027 0.000 1.164 77 D HN 0.231 nan 8.370 nan 0.000 0.462 78 P HA -0.048 nan 4.420 nan 0.000 0.225 78 P C 0.520 177.856 177.300 0.060 0.000 1.148 78 P CA 0.650 63.781 63.100 0.052 0.000 0.779 78 P CB 0.351 32.073 31.700 0.037 0.000 0.780 79 D N -0.950 119.483 120.400 0.056 0.000 2.363 79 D HA 0.053 4.704 4.640 0.019 0.000 0.226 79 D C 1.014 177.366 176.300 0.087 0.000 1.020 79 D CA 0.702 54.740 54.000 0.063 0.000 0.892 79 D CB 0.277 41.112 40.800 0.057 0.000 0.900 79 D HN 0.285 nan 8.370 nan 0.000 0.531 80 L N 0.297 121.582 121.223 0.105 0.000 3.267 80 L HA 0.131 4.482 4.340 0.019 0.000 0.289 80 L C 0.879 177.877 176.870 0.212 0.000 1.260 80 L CA -0.160 54.772 54.840 0.154 0.000 1.034 80 L CB 0.825 42.958 42.059 0.122 0.000 1.413 80 L HN -0.302 nan 8.230 nan 0.000 0.594 81 D N 0.433 120.923 120.400 0.150 0.000 2.219 81 D HA -0.101 4.550 4.640 0.019 0.000 0.205 81 D C 1.840 178.196 176.300 0.093 0.000 0.970 81 D CA 1.324 55.396 54.000 0.121 0.000 0.851 81 D CB 0.286 41.134 40.800 0.079 0.000 0.943 81 D HN 0.305 nan 8.370 nan 0.000 0.488 82 S N -0.252 115.504 115.700 0.093 0.000 2.605 82 S HA 0.052 4.533 4.470 0.019 0.000 0.217 82 S C 0.555 175.209 174.600 0.091 0.000 0.958 82 S CA -0.199 58.046 58.200 0.075 0.000 0.919 82 S CB 0.342 63.578 63.200 0.060 0.000 0.780 82 S HN -0.030 nan 8.310 nan 0.000 0.507 83 D N 1.450 121.931 120.400 0.135 0.000 2.402 83 D HA 0.244 4.895 4.640 0.019 0.000 0.216 83 D C -0.209 176.194 176.300 0.171 0.000 1.128 83 D CA 0.058 54.153 54.000 0.159 0.000 0.833 83 D CB 0.330 41.255 40.800 0.207 0.000 0.971 83 D HN 0.332 nan 8.370 nan 0.000 0.503 84 K N 1.620 122.083 120.400 0.105 0.000 2.213 84 K HA 0.187 4.518 4.320 0.019 0.000 0.270 84 K C 0.057 176.664 176.600 0.012 0.000 1.002 84 K CA -0.785 55.503 56.287 0.001 0.000 0.868 84 K CB 1.535 33.975 32.500 -0.099 0.000 1.093 84 K HN 0.030 nan 8.250 nan 0.000 0.454 85 D N 1.428 121.838 120.400 0.017 0.000 2.403 85 D HA -0.051 4.600 4.640 0.019 0.000 0.278 85 D C 0.912 177.226 176.300 0.025 0.000 1.230 85 D CA -0.117 53.903 54.000 0.033 0.000 1.062 85 D CB 0.371 41.203 40.800 0.053 0.000 1.119 85 D HN 0.402 nan 8.370 nan 0.000 0.557 86 E N -0.980 119.242 120.200 0.038 0.000 2.028 86 E HA -0.139 4.222 4.350 0.019 0.000 0.191 86 E C 1.961 178.573 176.600 0.020 0.000 0.988 86 E CA 2.461 58.876 56.400 0.026 0.000 0.799 86 E CB -0.802 28.916 29.700 0.030 0.000 0.755 86 E HN 0.641 nan 8.360 nan 0.000 0.447 87 T N -2.876 111.706 114.554 0.048 0.000 3.118 87 T HA 0.009 4.370 4.350 0.019 0.000 0.269 87 T C 1.517 176.221 174.700 0.007 0.000 1.166 87 T CA 1.274 63.391 62.100 0.028 0.000 1.073 87 T CB -0.319 68.587 68.868 0.064 0.000 0.884 87 T HN 0.391 nan 8.240 nan 0.000 0.550 88 G N 0.770 109.565 108.800 -0.008 0.000 2.279 88 G HA2 -0.051 3.920 3.960 0.019 0.000 0.223 88 G HA3 -0.051 3.920 3.960 0.019 0.000 0.223 88 G C 0.475 175.287 174.900 -0.146 0.000 1.015 88 G CA -0.103 44.954 45.100 -0.073 0.000 0.621 88 G HN 1.265 nan 8.290 nan 0.000 0.506 89 A N -0.235 122.580 122.820 -0.008 0.000 2.429 89 A HA 0.569 4.900 4.320 0.019 0.000 0.242 89 A C -0.106 177.428 177.584 -0.084 0.000 1.088 89 A CA 0.328 52.381 52.037 0.027 0.000 0.784 89 A CB 0.113 19.288 19.000 0.293 0.000 1.038 89 A HN 0.801 nan 8.150 nan 0.000 0.501 90 Y N 0.023 120.386 120.300 0.104 0.000 2.320 90 Y HA 0.427 4.988 4.550 0.018 0.000 0.334 90 Y C -0.042 175.894 175.900 0.060 0.000 1.055 90 Y CA -0.457 57.685 58.100 0.071 0.000 1.143 90 Y CB 1.083 39.570 38.460 0.045 0.000 1.193 90 Y HN 0.395 nan 8.280 nan 0.000 0.477 91 L N 5.179 126.533 121.223 0.217 0.000 2.331 91 L HA 0.372 4.723 4.340 0.019 0.000 0.278 91 L C -0.253 176.706 176.870 0.147 0.000 1.106 91 L CA -0.142 54.772 54.840 0.123 0.000 0.824 91 L CB 0.185 42.296 42.059 0.087 0.000 1.142 91 L HN 0.482 nan 8.230 nan 0.000 0.443 92 I N 2.279 122.897 120.570 0.081 0.000 2.512 92 I HA 0.155 4.336 4.170 0.019 0.000 0.287 92 I C -0.452 175.642 176.117 -0.037 0.000 1.069 92 I CA -0.491 60.855 61.300 0.077 0.000 1.056 92 I CB 2.229 40.279 38.000 0.083 0.000 1.229 92 I HN 0.454 nan 8.210 nan 0.000 0.429 93 D N 6.664 127.008 120.400 -0.092 0.000 3.038 93 D HA 0.147 4.798 4.640 0.019 0.000 0.243 93 D C -0.087 176.068 176.300 -0.242 0.000 1.245 93 D CA 0.107 54.024 54.000 -0.138 0.000 0.871 93 D CB 0.143 40.873 40.800 -0.116 0.000 1.089 93 D HN 0.241 nan 8.370 nan 0.000 0.464 94 R N 0.163 120.526 120.500 -0.228 0.000 2.888 94 R HA 0.301 4.652 4.340 0.019 0.000 0.264 94 R C -0.695 175.567 176.300 -0.063 0.000 1.045 94 R CA -0.845 55.104 56.100 -0.251 0.000 0.962 94 R CB 0.442 30.501 30.300 -0.401 0.000 1.210 94 R HN 0.052 nan 8.270 nan 0.000 0.479 95 D N 2.661 123.073 120.400 0.021 0.000 2.339 95 D HA 0.113 4.764 4.640 0.019 0.000 0.256 95 D C -1.345 175.098 176.300 0.237 0.000 1.214 95 D CA -1.822 52.266 54.000 0.146 0.000 0.877 95 D CB 1.121 42.078 40.800 0.262 0.000 1.111 95 D HN 0.087 nan 8.370 nan 0.000 0.478 96 P HA -0.114 nan 4.420 nan 0.000 0.219 96 P C 1.418 178.926 177.300 0.347 0.000 1.150 96 P CA 0.682 64.013 63.100 0.385 0.000 0.814 96 P CB 0.158 32.133 31.700 0.460 0.000 0.787 97 T N -1.453 113.198 114.554 0.161 0.000 2.778 97 T HA -0.175 4.186 4.350 0.019 0.000 0.269 97 T C 1.380 176.023 174.700 -0.094 0.000 1.050 97 T CA 1.421 63.503 62.100 -0.030 0.000 1.137 97 T CB -0.668 68.061 68.868 -0.231 0.000 0.860 97 T HN 0.110 nan 8.240 nan 0.000 0.468 98 Y N -1.239 119.170 120.300 0.180 0.000 2.509 98 Y HA 0.313 4.867 4.550 0.007 0.000 0.270 98 Y C 1.644 177.663 175.900 0.198 0.000 1.103 98 Y CA -0.287 57.909 58.100 0.160 0.000 1.278 98 Y CB -0.092 38.450 38.460 0.137 0.000 1.087 98 Y HN 0.279 nan 8.280 nan 0.000 0.542 99 F N 0.559 120.628 119.950 0.198 0.000 2.641 99 F HA 0.032 4.569 4.527 0.017 0.000 0.298 99 F C 1.953 177.721 175.800 -0.053 0.000 1.146 99 F CA 0.661 58.674 58.000 0.022 0.000 1.464 99 F CB -0.161 38.759 39.000 -0.134 0.000 1.101 99 F HN 0.018 nan 8.300 nan 0.000 0.585 100 G N 1.301 110.081 108.800 -0.034 0.000 2.575 100 G HA2 -0.203 3.768 3.960 0.019 0.000 0.215 100 G HA3 -0.203 3.768 3.960 0.019 0.000 0.215 100 G C -0.715 174.107 174.900 -0.130 0.000 1.262 100 G CA 0.886 45.957 45.100 -0.048 0.000 0.807 100 G HN 0.229 nan 8.290 nan 0.000 0.567 101 P HA -0.172 nan 4.420 nan 0.000 0.219 101 P C 2.202 179.477 177.300 -0.043 0.000 1.161 101 P CA 1.685 64.794 63.100 0.015 0.000 0.909 101 P CB -0.315 31.431 31.700 0.077 0.000 0.793 102 V N -1.052 118.813 119.914 -0.083 0.000 2.324 102 V HA -0.230 3.901 4.120 0.019 0.000 0.250 102 V C 2.392 178.334 176.094 -0.252 0.000 1.060 102 V CA 1.860 64.091 62.300 -0.115 0.000 1.042 102 V CB -1.173 30.622 31.823 -0.047 0.000 0.650 102 V HN 0.082 nan 8.190 nan 0.000 0.450 103 L N -0.018 120.874 121.223 -0.551 0.000 2.240 103 L HA -0.025 4.326 4.340 0.019 0.000 0.211 103 L C 1.935 178.631 176.870 -0.289 0.000 1.106 103 L CA 1.676 56.208 54.840 -0.514 0.000 0.793 103 L CB -1.025 40.561 42.059 -0.788 0.000 0.927 103 L HN 0.331 nan 8.230 nan 0.000 0.446 104 N N -1.666 116.889 118.700 -0.242 0.000 2.106 104 N HA -0.265 4.486 4.740 0.019 0.000 0.188 104 N C 1.790 176.957 175.510 -0.571 0.000 1.029 104 N CA 1.307 54.163 53.050 -0.323 0.000 0.848 104 N CB -0.241 38.187 38.487 -0.098 0.000 1.007 104 N HN 0.352 nan 8.380 nan 0.000 0.423 105 Y N 2.074 122.157 120.300 -0.361 0.000 2.139 105 Y HA -0.177 4.386 4.550 0.021 0.000 0.282 105 Y C 1.918 177.675 175.900 -0.238 0.000 1.179 105 Y CA 1.452 59.399 58.100 -0.256 0.000 1.161 105 Y CB -0.341 38.053 38.460 -0.110 0.000 0.970 105 Y HN 0.049 nan 8.280 nan 0.000 0.511 106 L N -0.647 120.462 121.223 -0.189 0.000 2.465 106 L HA -0.093 4.258 4.340 0.019 0.000 0.224 106 L C 2.353 179.087 176.870 -0.226 0.000 1.145 106 L CA 0.751 55.475 54.840 -0.195 0.000 0.834 106 L CB -0.312 41.694 42.059 -0.089 0.000 0.944 106 L HN 0.140 nan 8.230 nan 0.000 0.451 107 R N -0.854 119.471 120.500 -0.291 0.000 2.064 107 R HA 0.007 4.358 4.340 0.019 0.000 0.221 107 R C 1.698 177.899 176.300 -0.166 0.000 1.136 107 R CA 1.117 57.095 56.100 -0.204 0.000 0.980 107 R CB 0.069 30.279 30.300 -0.150 0.000 0.876 107 R HN 0.531 nan 8.270 nan 0.000 0.437 108 H N -2.634 116.364 119.070 -0.120 0.000 3.078 108 H HA 0.284 4.850 4.556 0.017 0.000 0.263 108 H C 0.428 175.652 175.328 -0.174 0.000 1.177 108 H CA 0.321 56.301 56.048 -0.113 0.000 1.128 108 H CB 0.916 30.644 29.762 -0.056 0.000 1.623 108 H HN 0.329 nan 8.280 nan 0.000 0.592 109 G N 2.163 110.772 108.800 -0.318 0.000 2.323 109 G HA2 -0.249 3.722 3.960 0.019 0.000 0.292 109 G HA3 -0.249 3.722 3.960 0.019 0.000 0.292 109 G C -0.370 174.509 174.900 -0.034 0.000 1.040 109 G CA 0.442 45.245 45.100 -0.496 0.000 0.942 109 G HN 0.425 nan 8.290 nan 0.000 0.506 110 K N -1.319 119.242 120.400 0.269 0.000 2.509 110 K HA 0.593 4.924 4.320 0.019 0.000 0.266 110 K C -0.954 175.894 176.600 0.414 0.000 0.987 110 K CA -1.265 55.244 56.287 0.370 0.000 0.868 110 K CB 1.986 34.653 32.500 0.277 0.000 1.421 110 K HN 0.236 nan 8.250 nan 0.000 0.444 111 L N 2.212 123.594 121.223 0.266 0.000 2.314 111 L HA 0.242 4.593 4.340 0.019 0.000 0.275 111 L C -0.790 176.168 176.870 0.148 0.000 1.068 111 L CA -0.629 54.321 54.840 0.183 0.000 0.894 111 L CB 0.676 42.796 42.059 0.101 0.000 1.275 111 L HN 0.374 nan 8.230 nan 0.000 0.432 112 V N 3.382 123.401 119.914 0.174 0.000 2.333 112 V HA 0.597 4.728 4.120 0.019 0.000 0.274 112 V C -0.042 176.111 176.094 0.099 0.000 1.028 112 V CA -0.455 61.922 62.300 0.129 0.000 0.851 112 V CB 0.933 32.849 31.823 0.155 0.000 1.000 112 V HN 0.555 nan 8.190 nan 0.000 0.456 113 I N 4.715 125.330 120.570 0.076 0.000 2.468 113 I HA 0.410 4.591 4.170 0.019 0.000 0.284 113 I C -0.140 176.009 176.117 0.054 0.000 1.038 113 I CA -0.522 60.820 61.300 0.070 0.000 1.083 113 I CB 1.747 39.791 38.000 0.074 0.000 1.223 113 I HN 0.649 nan 8.210 nan 0.000 0.443 114 N N 5.477 124.204 118.700 0.046 0.000 2.344 114 N HA 0.032 4.783 4.740 0.019 0.000 0.236 114 N C 0.882 176.412 175.510 0.032 0.000 1.279 114 N CA 0.280 53.350 53.050 0.032 0.000 0.882 114 N CB 1.011 39.511 38.487 0.021 0.000 1.110 114 N HN 0.507 nan 8.380 nan 0.000 0.436 115 K N 0.347 120.762 120.400 0.025 0.000 2.217 115 K HA -0.111 4.221 4.320 0.019 0.000 0.202 115 K C 1.228 177.845 176.600 0.027 0.000 1.051 115 K CA 1.025 57.328 56.287 0.026 0.000 0.952 115 K CB 0.101 32.614 32.500 0.020 0.000 0.736 115 K HN 0.621 nan 8.250 nan 0.000 0.453 116 D N 0.860 121.272 120.400 0.020 0.000 2.137 116 D HA -0.133 4.518 4.640 0.019 0.000 0.202 116 D C 0.603 176.920 176.300 0.028 0.000 0.970 116 D CA 0.315 54.326 54.000 0.018 0.000 0.837 116 D CB -0.246 40.556 40.800 0.004 0.000 0.981 116 D HN -0.026 nan 8.370 nan 0.000 0.475 117 L N 1.644 122.880 121.223 0.021 0.000 2.559 117 L HA 0.141 4.492 4.340 0.019 0.000 0.274 117 L C 0.483 177.439 176.870 0.144 0.000 1.205 117 L CA 0.071 54.938 54.840 0.045 0.000 0.907 117 L CB 0.653 42.723 42.059 0.019 0.000 1.153 117 L HN 0.111 nan 8.230 nan 0.000 0.490 118 A N 4.691 127.659 122.820 0.246 0.000 2.362 118 A HA 0.307 4.638 4.320 0.019 0.000 0.276 118 A C 1.204 178.912 177.584 0.206 0.000 1.153 118 A CA -0.575 51.582 52.037 0.200 0.000 0.813 118 A CB 0.172 19.276 19.000 0.173 0.000 1.081 118 A HN 0.817 nan 8.150 nan 0.000 0.507 119 E N 2.670 122.938 120.200 0.114 0.000 2.204 119 E HA -0.242 4.119 4.350 0.019 0.000 0.195 119 E C 0.707 177.321 176.600 0.023 0.000 0.990 119 E CA 1.513 57.961 56.400 0.079 0.000 0.821 119 E CB -0.216 29.515 29.700 0.052 0.000 0.750 119 E HN 0.785 nan 8.360 nan 0.000 0.477 120 E N 1.136 121.333 120.200 -0.004 0.000 2.118 120 E HA -0.099 4.263 4.350 0.019 0.000 0.195 120 E C 2.134 178.641 176.600 -0.154 0.000 0.992 120 E CA 1.503 57.869 56.400 -0.056 0.000 0.804 120 E CB -0.693 28.979 29.700 -0.047 0.000 0.741 120 E HN 0.511 nan 8.360 nan 0.000 0.458 121 G N -0.224 108.397 108.800 -0.299 0.000 2.448 121 G HA2 -0.162 3.809 3.960 0.019 0.000 0.218 121 G HA3 -0.162 3.809 3.960 0.019 0.000 0.218 121 G C 1.596 176.200 174.900 -0.493 0.000 1.135 121 G CA 0.680 45.294 45.100 -0.809 0.000 0.784 121 G HN 0.199 nan 8.290 nan 0.000 0.543 122 V N 0.537 120.385 119.914 -0.109 0.000 2.548 122 V HA -0.051 4.080 4.120 0.019 0.000 0.249 122 V C 2.562 178.670 176.094 0.024 0.000 1.055 122 V CA 1.096 63.435 62.300 0.065 0.000 1.065 122 V CB -0.263 31.627 31.823 0.113 0.000 0.681 122 V HN 0.321 nan 8.190 nan 0.000 0.462 123 L N 0.234 121.443 121.223 -0.023 0.000 2.005 123 L HA -0.062 4.290 4.340 0.019 0.000 0.207 123 L C 2.495 179.360 176.870 -0.008 0.000 1.072 123 L CA 1.895 56.726 54.840 -0.015 0.000 0.744 123 L CB -0.931 41.111 42.059 -0.028 0.000 0.895 123 L HN 0.233 nan 8.230 nan 0.000 0.433 124 E N -0.117 120.053 120.200 -0.050 0.000 2.058 124 E HA -0.213 4.148 4.350 0.019 0.000 0.194 124 E C 2.049 178.663 176.600 0.023 0.000 0.997 124 E CA 1.289 57.666 56.400 -0.039 0.000 0.801 124 E CB -0.107 29.532 29.700 -0.101 0.000 0.746 124 E HN 0.548 nan 8.360 nan 0.000 0.450 125 E N 0.576 120.808 120.200 0.052 0.000 2.051 125 E HA -0.147 4.214 4.350 0.019 0.000 0.192 125 E C 2.063 178.883 176.600 0.367 0.000 0.991 125 E CA 0.992 57.521 56.400 0.216 0.000 0.799 125 E CB -0.381 29.531 29.700 0.353 0.000 0.748 125 E HN 0.216 nan 8.360 nan 0.000 0.449 126 A N 1.470 124.434 122.820 0.241 0.000 1.948 126 A HA -0.265 4.066 4.320 0.019 0.000 0.220 126 A C 2.059 179.737 177.584 0.157 0.000 1.177 126 A CA 1.910 54.060 52.037 0.188 0.000 0.636 126 A CB -0.468 18.570 19.000 0.063 0.000 0.815 126 A HN 0.265 nan 8.150 nan 0.000 0.449 127 E N -1.596 118.670 120.200 0.109 0.000 2.028 127 E HA -0.085 4.276 4.350 0.019 0.000 0.190 127 E C 1.805 178.442 176.600 0.061 0.000 0.984 127 E CA 1.066 57.504 56.400 0.062 0.000 0.800 127 E CB -0.302 29.415 29.700 0.029 0.000 0.758 127 E HN 0.683 nan 8.360 nan 0.000 0.448 128 F N 0.757 120.653 119.950 -0.090 0.000 2.091 128 F HA -0.298 4.240 4.527 0.018 0.000 0.299 128 F C 1.861 177.555 175.800 -0.177 0.000 1.103 128 F CA 1.680 59.553 58.000 -0.212 0.000 1.228 128 F CB -0.300 38.468 39.000 -0.387 0.000 0.984 128 F HN 0.032 nan 8.300 nan 0.000 0.477 129 Y N -0.059 120.385 120.300 0.241 0.000 2.373 129 Y HA -0.096 4.464 4.550 0.016 0.000 0.293 129 Y C 1.009 176.955 175.900 0.078 0.000 1.129 129 Y CA 1.058 59.283 58.100 0.208 0.000 1.226 129 Y CB -0.341 38.316 38.460 0.330 0.000 1.000 129 Y HN 0.176 nan 8.280 nan 0.000 0.549 130 N N 0.909 119.710 118.700 0.168 0.000 2.623 130 N HA -0.201 4.551 4.740 0.019 0.000 0.271 130 N C -1.325 174.246 175.510 0.102 0.000 1.206 130 N CA 0.366 53.463 53.050 0.078 0.000 0.666 130 N CB -1.267 37.228 38.487 0.012 0.000 0.887 130 N HN 0.397 nan 8.380 nan 0.000 0.554 131 I N 2.737 123.362 120.570 0.092 0.000 2.595 131 I HA 0.082 4.263 4.170 0.019 0.000 0.275 131 I C 1.669 177.793 176.117 0.012 0.000 1.092 131 I CA -0.605 60.736 61.300 0.068 0.000 1.145 131 I CB 1.096 39.144 38.000 0.081 0.000 1.276 131 I HN 0.193 nan 8.210 nan 0.000 0.497 132 T N 1.803 116.366 114.554 0.014 0.000 2.624 132 T HA -0.211 4.150 4.350 0.019 0.000 0.268 132 T C 2.021 176.708 174.700 -0.021 0.000 1.041 132 T CA 2.464 64.562 62.100 -0.004 0.000 1.159 132 T CB 0.001 68.870 68.868 0.001 0.000 0.863 132 T HN 0.598 nan 8.240 nan 0.000 0.434 133 S N 1.331 117.033 115.700 0.004 0.000 2.374 133 S HA -0.115 4.367 4.470 0.019 0.000 0.227 133 S C 1.913 176.422 174.600 -0.152 0.000 1.037 133 S CA 1.033 59.239 58.200 0.010 0.000 1.024 133 S CB -0.553 62.749 63.200 0.170 0.000 0.861 133 S HN 0.260 nan 8.310 nan 0.000 0.456 134 L N 1.781 122.799 121.223 -0.343 0.000 2.044 134 L HA 0.154 4.506 4.340 0.019 0.000 0.205 134 L C 1.950 178.671 176.870 -0.247 0.000 1.075 134 L CA 1.386 55.885 54.840 -0.568 0.000 0.747 134 L CB -0.618 41.067 42.059 -0.623 0.000 0.903 134 L HN 0.267 nan 8.230 nan 0.000 0.435 135 I N -0.542 119.948 120.570 -0.133 0.000 2.335 135 I HA -0.290 3.891 4.170 0.019 0.000 0.251 135 I C 2.511 178.593 176.117 -0.059 0.000 1.129 135 I CA 0.912 62.171 61.300 -0.068 0.000 1.402 135 I CB -0.492 37.488 38.000 -0.033 0.000 1.069 135 I HN 0.306 nan 8.210 nan 0.000 0.424 136 K N 1.414 121.777 120.400 -0.062 0.000 1.973 136 K HA -0.154 4.177 4.320 0.019 0.000 0.212 136 K C 2.147 178.721 176.600 -0.044 0.000 1.047 136 K CA 1.693 57.956 56.287 -0.040 0.000 0.937 136 K CB -0.588 31.897 32.500 -0.026 0.000 0.721 136 K HN 0.260 nan 8.250 nan 0.000 0.440 137 L N 0.839 122.020 121.223 -0.070 0.000 2.043 137 L HA -0.230 4.121 4.340 0.019 0.000 0.212 137 L C 2.484 179.331 176.870 -0.039 0.000 1.075 137 L CA 1.124 55.933 54.840 -0.052 0.000 0.752 137 L CB -0.544 41.466 42.059 -0.081 0.000 0.891 137 L HN -0.036 nan 8.230 nan 0.000 0.432 138 V N -0.506 119.374 119.914 -0.057 0.000 2.490 138 V HA -0.263 3.868 4.120 0.019 0.000 0.250 138 V C 2.298 178.383 176.094 -0.015 0.000 1.061 138 V CA 1.649 63.932 62.300 -0.029 0.000 1.064 138 V CB -0.564 31.240 31.823 -0.031 0.000 0.670 138 V HN 0.416 nan 8.190 nan 0.000 0.461 139 K N -0.350 120.038 120.400 -0.020 0.000 2.432 139 K HA -0.071 4.260 4.320 0.019 0.000 0.196 139 K C 1.502 178.099 176.600 -0.006 0.000 1.038 139 K CA 0.807 57.087 56.287 -0.012 0.000 0.986 139 K CB -0.060 32.431 32.500 -0.014 0.000 0.782 139 K HN 0.459 nan 8.250 nan 0.000 0.485 140 D N 0.786 121.183 120.400 -0.005 0.000 2.183 140 D HA -0.066 4.585 4.640 0.019 0.000 0.205 140 D C 1.721 178.025 176.300 0.006 0.000 0.962 140 D CA 0.752 54.753 54.000 0.001 0.000 0.849 140 D CB 0.202 41.004 40.800 0.004 0.000 0.978 140 D HN -0.054 nan 8.370 nan 0.000 0.488 141 K N 0.762 121.166 120.400 0.008 0.000 2.032 141 K HA -0.077 4.254 4.320 0.019 0.000 0.209 141 K C 2.282 178.890 176.600 0.012 0.000 1.048 141 K CA 0.595 56.891 56.287 0.014 0.000 0.927 141 K CB -0.421 32.090 32.500 0.018 0.000 0.712 141 K HN 0.255 nan 8.250 nan 0.000 0.441 142 I N 0.460 121.036 120.570 0.009 0.000 2.179 142 I HA -0.286 3.895 4.170 0.019 0.000 0.242 142 I C 2.530 178.651 176.117 0.007 0.000 1.088 142 I CA 1.285 62.590 61.300 0.008 0.000 1.357 142 I CB -0.281 37.721 38.000 0.004 0.000 1.051 142 I HN 0.152 nan 8.210 nan 0.000 0.409 143 R N 0.438 120.941 120.500 0.005 0.000 2.115 143 R HA -0.182 4.169 4.340 0.019 0.000 0.230 143 R C 2.262 178.566 176.300 0.006 0.000 1.111 143 R CA 1.199 57.301 56.100 0.004 0.000 0.976 143 R CB -0.325 29.976 30.300 0.002 0.000 0.870 143 R HN 0.463 nan 8.270 nan 0.000 0.445 144 E N 1.681 121.886 120.200 0.008 0.000 2.033 144 E HA -0.293 4.068 4.350 0.019 0.000 0.199 144 E C 1.888 178.494 176.600 0.010 0.000 1.011 144 E CA 2.117 58.523 56.400 0.010 0.000 0.815 144 E CB 0.080 29.788 29.700 0.013 0.000 0.755 144 E HN 0.292 nan 8.360 nan 0.000 0.451 145 R N 0.344 120.851 120.500 0.012 0.000 2.080 145 R HA 0.044 4.395 4.340 0.019 0.000 0.222 145 R C 1.747 178.053 176.300 0.010 0.000 1.107 145 R CA 1.641 57.749 56.100 0.012 0.000 0.980 145 R CB -0.810 29.500 30.300 0.015 0.000 0.879 145 R HN 0.058 nan 8.270 nan 0.000 0.439 146 D N 0.116 120.522 120.400 0.009 0.000 2.363 146 D HA -0.008 4.644 4.640 0.019 0.000 0.226 146 D C 0.461 176.764 176.300 0.005 0.000 1.020 146 D CA 0.930 54.934 54.000 0.007 0.000 0.892 146 D CB 0.230 41.033 40.800 0.006 0.000 0.900 146 D HN 0.465 nan 8.370 nan 0.000 0.531 147 S N -1.711 113.992 115.700 0.006 0.000 2.559 147 S HA 0.134 4.615 4.470 0.019 0.000 0.226 147 S C 1.521 176.124 174.600 0.005 0.000 1.000 147 S CA -0.496 57.707 58.200 0.005 0.000 0.948 147 S CB 0.457 63.659 63.200 0.004 0.000 0.870 147 S HN 0.045 nan 8.310 nan 0.000 0.497 148 K N 1.744 122.147 120.400 0.006 0.000 2.128 148 K HA 0.013 4.344 4.320 0.019 0.000 0.202 148 K C 1.451 178.053 176.600 0.004 0.000 1.050 148 K CA 1.469 57.759 56.287 0.006 0.000 0.966 148 K CB -0.431 32.073 32.500 0.008 0.000 0.759 148 K HN 0.390 nan 8.250 nan 0.000 0.454 149 T N 1.221 115.777 114.554 0.004 0.000 2.929 149 T HA -0.096 4.265 4.350 0.019 0.000 0.271 149 T C 0.888 175.589 174.700 0.002 0.000 1.085 149 T CA 0.935 63.037 62.100 0.003 0.000 1.125 149 T CB -0.326 68.545 68.868 0.005 0.000 0.874 149 T HN 0.313 nan 8.240 nan 0.000 0.494 150 S N 2.591 118.292 115.700 0.002 0.000 2.457 150 S HA 0.163 4.644 4.470 0.019 0.000 0.294 150 S C -0.217 174.383 174.600 -0.000 0.000 1.201 150 S CA -0.693 57.508 58.200 0.001 0.000 1.112 150 S CB -0.007 63.194 63.200 0.002 0.000 1.018 150 S HN 0.440 nan 8.310 nan 0.000 0.511 151 Q N 2.531 122.330 119.800 -0.001 0.000 2.421 151 Q HA 0.381 4.733 4.340 0.019 0.000 0.242 151 Q C -0.588 175.409 176.000 -0.005 0.000 1.024 151 Q CA -0.560 55.240 55.803 -0.005 0.000 0.891 151 Q CB 1.494 30.229 28.738 -0.006 0.000 1.222 151 Q HN 0.634 nan 8.270 nan 0.000 0.483 152 V N 4.558 124.468 119.914 -0.006 0.000 2.498 152 V HA 0.260 4.391 4.120 0.019 0.000 0.279 152 V C -1.967 174.118 176.094 -0.015 0.000 1.048 152 V CA -1.732 60.564 62.300 -0.007 0.000 0.967 152 V CB 0.835 32.654 31.823 -0.006 0.000 0.988 152 V HN 0.635 nan 8.190 nan 0.000 0.473 153 P HA 0.069 nan 4.420 nan 0.000 0.264 153 P C -0.706 176.560 177.300 -0.058 0.000 1.179 153 P CA 0.146 63.234 63.100 -0.020 0.000 0.763 153 P CB 0.134 31.833 31.700 -0.003 0.000 0.806 154 V N 0.327 120.180 119.914 -0.101 0.000 2.572 154 V HA 0.219 4.351 4.120 0.019 0.000 0.291 154 V C 0.402 176.271 176.094 -0.374 0.000 1.039 154 V CA -0.537 61.638 62.300 -0.208 0.000 1.055 154 V CB 0.083 31.765 31.823 -0.235 0.000 0.969 154 V HN 0.333 nan 8.190 nan 0.000 0.482 155 K N 3.312 123.536 120.400 -0.293 0.000 2.202 155 K HA 0.471 4.802 4.320 0.019 0.000 0.264 155 K C -0.684 175.656 176.600 -0.433 0.000 1.010 155 K CA -0.321 55.815 56.287 -0.252 0.000 0.940 155 K CB 0.590 33.029 32.500 -0.102 0.000 0.983 155 K HN 0.922 nan 8.250 nan 0.000 0.475 156 H N -0.852 118.222 119.070 0.008 0.000 2.690 156 H HA 0.358 4.925 4.556 0.019 0.000 0.368 156 H C -0.981 174.275 175.328 -0.120 0.000 1.150 156 H CA -1.168 54.792 56.048 -0.147 0.000 1.174 156 H CB 1.772 31.387 29.762 -0.246 0.000 1.684 156 H HN 0.303 nan 8.280 nan 0.000 0.538 157 V N 0.079 119.898 119.914 -0.158 0.000 2.628 157 V HA 0.570 4.701 4.120 0.019 0.000 0.306 157 V C -1.186 174.814 176.094 -0.156 0.000 1.045 157 V CA -0.825 61.454 62.300 -0.035 0.000 0.905 157 V CB 1.162 32.966 31.823 -0.031 0.000 0.997 157 V HN 0.654 nan 8.190 nan 0.000 0.436 158 Y N 2.858 123.236 120.300 0.130 0.000 2.442 158 Y HA 0.871 5.432 4.550 0.018 0.000 0.344 158 Y C 0.160 176.150 175.900 0.151 0.000 0.976 158 Y CA -0.905 57.279 58.100 0.141 0.000 1.040 158 Y CB 2.419 40.922 38.460 0.071 0.000 1.228 158 Y HN 0.565 nan 8.280 nan 0.000 0.451 159 R N 1.627 122.306 120.500 0.297 0.000 2.725 159 R HA 0.633 4.984 4.340 0.019 0.000 0.277 159 R C -1.721 174.636 176.300 0.094 0.000 0.987 159 R CA -1.193 55.008 56.100 0.167 0.000 0.901 159 R CB 2.140 32.507 30.300 0.112 0.000 1.207 159 R HN 0.460 nan 8.270 nan 0.000 0.463 160 V N 4.494 124.441 119.914 0.055 0.000 2.311 160 V HA 0.371 4.502 4.120 0.019 0.000 0.275 160 V C 0.798 176.897 176.094 0.009 0.000 1.022 160 V CA -0.588 61.730 62.300 0.029 0.000 0.830 160 V CB 0.876 32.714 31.823 0.025 0.000 1.012 160 V HN 0.467 nan 8.190 nan 0.000 0.452 161 L N 3.551 124.774 121.223 -0.000 0.000 2.567 161 L HA 0.643 4.995 4.340 0.019 0.000 0.238 161 L C 0.095 176.980 176.870 0.025 0.000 1.168 161 L CA -0.548 54.288 54.840 -0.007 0.000 0.817 161 L CB 0.682 42.724 42.059 -0.029 0.000 1.409 161 L HN 0.668 nan 8.230 nan 0.000 0.502 162 Q N 0.925 120.742 119.800 0.029 0.000 2.418 162 Q HA 0.423 4.774 4.340 0.019 0.000 0.240 162 Q C -1.774 174.257 176.000 0.051 0.000 0.859 162 Q CA -0.572 55.264 55.803 0.055 0.000 0.916 162 Q CB 1.817 30.578 28.738 0.039 0.000 1.448 162 Q HN 0.825 nan 8.270 nan 0.000 0.439 163 C N 1.664 121.012 119.300 0.079 0.000 2.701 163 C HA 0.591 5.063 4.460 0.019 0.000 0.336 163 C C -0.130 174.889 174.990 0.049 0.000 1.123 163 C CA -0.755 58.288 59.018 0.042 0.000 1.326 163 C CB 1.345 29.089 27.740 0.007 0.000 1.833 163 C HN 0.932 nan 8.230 nan 0.000 0.473 164 Q N 1.683 121.500 119.800 0.030 0.000 2.492 164 Q HA 0.153 4.505 4.340 0.019 0.000 0.238 164 Q C 1.534 177.494 176.000 -0.066 0.000 1.045 164 Q CA 0.427 56.247 55.803 0.028 0.000 0.934 164 Q CB 1.146 29.900 28.738 0.026 0.000 1.276 164 Q HN 0.874 nan 8.270 nan 0.000 0.521 165 E N 1.613 121.760 120.200 -0.089 0.000 2.055 165 E HA -0.383 3.978 4.350 0.019 0.000 0.209 165 E C 1.416 177.926 176.600 -0.149 0.000 1.036 165 E CA 2.172 58.452 56.400 -0.200 0.000 0.849 165 E CB -0.483 29.152 29.700 -0.108 0.000 0.767 165 E HN 0.797 nan 8.360 nan 0.000 0.461 166 E N 1.724 121.875 120.200 -0.081 0.000 2.108 166 E HA -0.287 4.074 4.350 0.019 0.000 0.203 166 E C 1.931 178.490 176.600 -0.068 0.000 1.022 166 E CA 1.921 58.283 56.400 -0.063 0.000 0.823 166 E CB -0.556 29.122 29.700 -0.037 0.000 0.744 166 E HN 0.729 nan 8.360 nan 0.000 0.456 167 E N 0.672 120.832 120.200 -0.066 0.000 2.444 167 E HA 0.039 4.400 4.350 0.019 0.000 0.191 167 E C 1.651 178.208 176.600 -0.071 0.000 1.041 167 E CA -0.201 56.166 56.400 -0.056 0.000 0.883 167 E CB 0.225 29.903 29.700 -0.038 0.000 1.024 167 E HN 0.227 nan 8.360 nan 0.000 0.470 168 L N 1.825 122.981 121.223 -0.111 0.000 1.993 168 L HA -0.073 4.278 4.340 0.019 0.000 0.206 168 L C 2.011 178.821 176.870 -0.100 0.000 1.074 168 L CA 2.400 57.159 54.840 -0.134 0.000 0.746 168 L CB -1.187 40.714 42.059 -0.263 0.000 0.896 168 L HN 0.083 nan 8.230 nan 0.000 0.435 169 T N -0.075 114.415 114.554 -0.107 0.000 2.680 169 T HA -0.357 4.004 4.350 0.019 0.000 0.268 169 T C 1.776 176.439 174.700 -0.062 0.000 1.033 169 T CA 2.087 64.137 62.100 -0.084 0.000 1.152 169 T CB -0.385 68.437 68.868 -0.076 0.000 0.859 169 T HN 0.508 nan 8.240 nan 0.000 0.452 170 Q N 0.156 119.922 119.800 -0.055 0.000 2.061 170 Q HA -0.139 4.212 4.340 0.019 0.000 0.204 170 Q C 2.373 178.351 176.000 -0.037 0.000 0.984 170 Q CA 1.565 57.343 55.803 -0.042 0.000 0.846 170 Q CB -0.253 28.462 28.738 -0.038 0.000 0.902 170 Q HN 0.592 nan 8.270 nan 0.000 0.421 171 M N -0.206 119.370 119.600 -0.039 0.000 2.065 171 M HA -0.195 4.296 4.480 0.019 0.000 0.259 171 M C 1.959 178.247 176.300 -0.021 0.000 1.069 171 M CA 1.742 57.023 55.300 -0.033 0.000 1.110 171 M CB -0.021 32.564 32.600 -0.025 0.000 1.328 171 M HN 0.161 nan 8.290 nan 0.000 0.405 172 V N 0.355 120.261 119.914 -0.014 0.000 2.358 172 V HA -0.198 3.934 4.120 0.019 0.000 0.246 172 V C 2.324 178.415 176.094 -0.005 0.000 1.047 172 V CA 2.001 64.303 62.300 0.004 0.000 1.035 172 V CB -1.043 30.760 31.823 -0.033 0.000 0.658 172 V HN 0.678 nan 8.190 nan 0.000 0.452 173 S N 0.507 116.193 115.700 -0.023 0.000 2.522 173 S HA -0.118 4.364 4.470 0.019 0.000 0.227 173 S C 1.814 176.411 174.600 -0.005 0.000 0.986 173 S CA 1.171 59.360 58.200 -0.017 0.000 0.929 173 S CB -0.485 62.698 63.200 -0.028 0.000 0.769 173 S HN 0.779 nan 8.310 nan 0.000 0.529 174 T N -0.676 113.874 114.554 -0.008 0.000 3.040 174 T HA 0.321 4.682 4.350 0.019 0.000 0.252 174 T C 0.795 175.496 174.700 0.002 0.000 1.064 174 T CA -0.311 61.785 62.100 -0.006 0.000 1.110 174 T CB -0.577 68.280 68.868 -0.019 0.000 0.921 174 T HN 0.199 nan 8.240 nan 0.000 0.480 175 M N 2.964 122.564 119.600 0.001 0.000 2.150 175 M HA -0.041 4.450 4.480 0.019 0.000 0.365 175 M C 0.935 177.277 176.300 0.069 0.000 1.080 175 M CA 0.238 55.542 55.300 0.007 0.000 0.839 175 M CB 0.039 32.674 32.600 0.059 0.000 1.731 175 M HN 0.353 nan 8.290 nan 0.000 0.486 176 S N 1.422 117.180 115.700 0.097 0.000 2.606 176 S HA -0.009 4.472 4.470 0.019 0.000 0.257 176 S C -0.016 174.747 174.600 0.272 0.000 1.327 176 S CA -0.685 57.633 58.200 0.195 0.000 0.984 176 S CB 0.578 63.939 63.200 0.268 0.000 0.941 176 S HN 0.744 nan 8.310 nan 0.000 0.576 177 D N 0.293 120.808 120.400 0.192 0.000 2.478 177 D HA 0.193 4.844 4.640 0.019 0.000 0.234 177 D C 1.340 177.715 176.300 0.125 0.000 1.154 177 D CA 1.857 55.936 54.000 0.131 0.000 0.874 177 D CB 0.268 41.115 40.800 0.079 0.000 1.198 177 D HN 0.859 nan 8.370 nan 0.000 0.455 178 G N 3.015 111.852 108.800 0.061 0.000 2.458 178 G HA2 -0.318 3.653 3.960 0.019 0.000 0.237 178 G HA3 -0.318 3.653 3.960 0.019 0.000 0.237 178 G C 0.235 175.111 174.900 -0.041 0.000 1.113 178 G CA 0.288 45.364 45.100 -0.041 0.000 0.655 178 G HN 0.543 nan 8.290 nan 0.000 0.513 179 W N 4.064 125.371 121.300 0.013 0.000 2.591 179 W HA 0.539 5.212 4.660 0.021 0.000 0.330 179 W C 0.827 177.360 176.519 0.024 0.000 1.435 179 W CA -0.201 57.148 57.345 0.007 0.000 1.350 179 W CB 0.543 30.012 29.460 0.014 0.000 1.434 179 W HN -0.022 nan 8.180 nan 0.000 0.553 180 K N 3.690 124.202 120.400 0.187 0.000 2.087 180 K HA 0.367 4.698 4.320 0.019 0.000 0.255 180 K C -0.513 176.216 176.600 0.215 0.000 0.988 180 K CA -1.109 55.275 56.287 0.162 0.000 0.915 180 K CB 0.795 33.336 32.500 0.067 0.000 1.043 180 K HN 0.320 nan 8.250 nan 0.000 0.457 181 F N 1.282 121.276 119.950 0.074 0.000 2.380 181 F HA 0.088 4.626 4.527 0.018 0.000 0.325 181 F C 1.106 176.943 175.800 0.063 0.000 1.136 181 F CA 0.371 58.413 58.000 0.071 0.000 1.171 181 F CB 0.861 39.893 39.000 0.053 0.000 1.230 181 F HN 0.492 nan 8.300 nan 0.000 0.554 182 E N 1.183 120.886 120.200 -0.827 0.000 3.441 182 E HA 0.089 4.450 4.350 0.019 0.000 0.195 182 E C -0.658 175.550 176.600 -0.653 0.000 1.172 182 E CA 0.042 56.155 56.400 -0.478 0.000 1.457 182 E CB 0.451 30.029 29.700 -0.203 0.000 1.388 182 E HN 0.677 nan 8.360 nan 0.000 0.551 183 Q N 0.200 119.493 119.800 -0.845 0.000 2.590 183 Q HA 0.517 4.868 4.340 0.019 0.000 0.295 183 Q C -1.867 173.962 176.000 -0.285 0.000 0.973 183 Q CA -0.713 54.851 55.803 -0.399 0.000 0.768 183 Q CB 2.106 30.756 28.738 -0.148 0.000 1.479 183 Q HN 0.116 nan 8.270 nan 0.000 0.419 184 L N -0.967 120.299 121.223 0.070 0.000 2.518 184 L HA 0.901 5.252 4.340 0.019 0.000 0.257 184 L C -1.780 175.162 176.870 0.119 0.000 0.980 184 L CA -0.849 54.087 54.840 0.161 0.000 0.837 184 L CB 1.649 43.938 42.059 0.384 0.000 1.410 184 L HN 0.349 nan 8.230 nan 0.000 0.410 185 V N 0.304 120.238 119.914 0.033 0.000 2.760 185 V HA 0.745 4.876 4.120 0.019 0.000 0.309 185 V C -0.462 175.391 176.094 -0.400 0.000 1.077 185 V CA 0.013 62.241 62.300 -0.120 0.000 0.910 185 V CB 2.200 33.971 31.823 -0.087 0.000 1.008 185 V HN 1.131 nan 8.190 nan 0.000 0.424 186 S N 5.775 121.109 115.700 -0.611 0.000 2.565 186 S HA 0.532 5.013 4.470 0.019 0.000 0.276 186 S C -0.029 174.322 174.600 -0.414 0.000 1.326 186 S CA -0.606 57.042 58.200 -0.920 0.000 1.045 186 S CB 0.517 63.241 63.200 -0.794 0.000 0.918 186 S HN 0.652 nan 8.310 nan 0.000 0.505 187 I N 4.876 125.255 120.570 -0.318 0.000 2.517 187 I HA 0.319 4.501 4.170 0.019 0.000 0.289 187 I C 1.370 177.425 176.117 -0.104 0.000 1.149 187 I CA 0.381 61.590 61.300 -0.150 0.000 1.189 187 I CB -0.464 37.484 38.000 -0.086 0.000 1.641 187 I HN 1.018 nan 8.210 nan 0.000 0.560 188 G N 3.508 112.243 108.800 -0.109 0.000 2.481 188 G HA2 -0.236 3.735 3.960 0.019 0.000 0.200 188 G HA3 -0.236 3.735 3.960 0.019 0.000 0.200 188 G C 0.417 175.281 174.900 -0.060 0.000 1.012 188 G CA -0.129 44.932 45.100 -0.065 0.000 0.676 188 G HN 0.524 nan 8.290 nan 0.000 0.488 189 S N -0.584 115.063 115.700 -0.088 0.000 3.245 189 S HA 0.177 4.658 4.470 0.019 0.000 0.306 189 S C 0.081 174.685 174.600 0.007 0.000 0.878 189 S CA 1.739 59.919 58.200 -0.033 0.000 1.354 189 S CB -1.588 61.586 63.200 -0.043 0.000 0.969 189 S HN 2.261 nan 8.310 nan 0.000 0.493 197 D N -0.064 120.343 120.400 0.012 0.000 2.214 197 D HA -0.051 4.600 4.640 0.019 0.000 0.117 197 D C 0.262 176.574 176.300 0.019 0.000 1.492 197 D CA 1.115 55.124 54.000 0.015 0.000 1.198 197 D CB 0.335 41.142 40.800 0.013 0.000 2.659 197 D HN 0.631 nan 8.370 nan 0.000 0.232 198 Q N 0.751 120.561 119.800 0.016 0.000 0.976 198 Q HA -0.199 4.152 4.340 0.019 0.000 0.388 198 Q C -0.836 175.180 176.000 0.026 0.000 1.040 198 Q CA 1.306 57.119 55.803 0.018 0.000 0.466 198 Q CB -1.357 27.390 28.738 0.014 0.000 5.189 198 Q HN 0.296 nan 8.270 nan 0.000 0.463 199 A N 0.170 123.009 122.820 0.031 0.000 2.340 199 A HA 0.527 4.858 4.320 0.019 0.000 0.331 199 A C 0.311 177.938 177.584 0.071 0.000 1.140 199 A CA 0.151 52.218 52.037 0.051 0.000 0.801 199 A CB 1.701 20.729 19.000 0.047 0.000 1.234 199 A HN 0.696 nan 8.150 nan 0.000 0.469 200 E N 1.011 121.290 120.200 0.131 0.000 2.060 200 E HA 0.202 4.563 4.350 0.019 0.000 0.189 200 E C -0.535 176.227 176.600 0.270 0.000 0.974 200 E CA 1.196 57.726 56.400 0.216 0.000 0.808 200 E CB -0.020 29.857 29.700 0.296 0.000 0.768 200 E HN 0.588 nan 8.360 nan 0.000 0.453 201 F N -0.693 119.264 119.950 0.012 0.000 2.618 201 F HA 0.516 5.054 4.527 0.018 0.000 0.332 201 F C -0.051 175.758 175.800 0.015 0.000 1.061 201 F CA -0.992 57.019 58.000 0.019 0.000 0.974 201 F CB 1.223 40.240 39.000 0.028 0.000 1.310 201 F HN -0.169 nan 8.300 nan 0.000 0.491 202 L N 0.393 121.705 121.223 0.147 0.000 2.216 202 L HA 0.827 5.178 4.340 0.019 0.000 0.260 202 L C -1.140 175.816 176.870 0.143 0.000 1.036 202 L CA -1.033 53.871 54.840 0.106 0.000 0.914 202 L CB 2.055 44.133 42.059 0.033 0.000 1.501 202 L HN 0.667 nan 8.230 nan 0.000 0.485 203 C N 0.213 119.563 119.300 0.083 0.000 3.259 203 C HA 0.505 4.976 4.460 0.019 0.000 0.431 203 C C -1.345 173.647 174.990 0.003 0.000 0.967 203 C CA -0.451 58.609 59.018 0.071 0.000 1.175 203 C CB 0.587 28.409 27.740 0.136 0.000 1.566 203 C HN 0.486 nan 8.230 nan 0.000 0.615 204 V N 6.288 126.158 119.914 -0.073 0.000 2.394 204 V HA 0.710 4.841 4.120 0.019 0.000 0.282 204 V C 0.528 176.559 176.094 -0.105 0.000 1.031 204 V CA 0.147 62.416 62.300 -0.053 0.000 0.881 204 V CB 1.237 33.038 31.823 -0.036 0.000 0.982 204 V HN 1.159 nan 8.190 nan 0.000 0.451 205 V N 2.892 122.820 119.914 0.024 0.000 3.181 205 V HA 1.091 5.222 4.120 0.019 0.000 0.314 205 V C -0.321 175.890 176.094 0.195 0.000 1.173 205 V CA -0.169 62.183 62.300 0.086 0.000 1.052 205 V CB 2.451 34.348 31.823 0.124 0.000 1.123 205 V HN 1.123 nan 8.190 nan 0.000 0.454 206 S N 0.444 116.283 115.700 0.232 0.000 2.595 206 S HA 0.725 5.206 4.470 0.019 0.000 0.270 206 S C -1.209 173.298 174.600 -0.154 0.000 1.145 206 S CA -0.641 57.512 58.200 -0.078 0.000 0.825 206 S CB 1.775 64.733 63.200 -0.404 0.000 1.107 206 S HN 1.441 nan 8.310 nan 0.000 0.461 207 K N 0.449 120.602 120.400 -0.410 0.000 2.557 207 K HA 0.346 4.677 4.320 0.019 0.000 0.257 207 K C -1.004 175.438 176.600 -0.264 0.000 0.933 207 K CA -0.399 55.589 56.287 -0.498 0.000 0.820 207 K CB 2.172 33.947 32.500 -1.209 0.000 1.330 207 K HN 0.822 nan 8.250 nan 0.000 0.432 208 E N 2.856 122.982 120.200 -0.123 0.000 2.425 208 E HA 0.041 4.402 4.350 0.019 0.000 0.258 208 E C -0.404 176.115 176.600 -0.135 0.000 1.151 208 E CA 0.165 56.550 56.400 -0.026 0.000 0.958 208 E CB 0.562 30.258 29.700 -0.007 0.000 0.968 208 E HN 0.509 nan 8.360 nan 0.000 0.451 209 L N 2.894 124.037 121.223 -0.133 0.000 3.255 209 L HA 0.174 4.526 4.340 0.019 0.000 0.293 209 L C 0.123 176.952 176.870 -0.068 0.000 1.302 209 L CA -0.504 54.267 54.840 -0.116 0.000 0.977 209 L CB 0.073 42.061 42.059 -0.118 0.000 1.390 209 L HN 0.540 nan 8.230 nan 0.000 0.588 210 H N 0.000 119.002 119.070 -0.114 0.000 2.539 210 H HA 0.000 4.568 4.556 0.019 0.000 0.296 210 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 210 H CB 0.000 29.718 29.762 -0.072 0.000 1.292 210 H HN 0.000 nan 8.280 nan 0.000 0.496