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 2fw6_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAN RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.600 174.600 -0.000 0.000 1.055 20 S CA 0.000 58.201 58.200 0.001 0.000 1.107 20 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 21 A N 4.230 127.054 122.820 0.006 0.000 2.488 21 A HA 0.552 4.872 4.320 -0.000 0.000 0.249 21 A C -2.347 175.248 177.584 0.019 0.000 1.083 21 A CA -0.734 51.308 52.037 0.009 0.000 0.768 21 A CB -0.348 18.659 19.000 0.010 0.000 1.017 21 A HN 0.465 nan 8.150 nan 0.000 0.496 22 P HA 0.097 nan 4.420 nan 0.000 0.268 22 P C 0.607 177.942 177.300 0.059 0.000 1.204 22 P CA 0.168 63.297 63.100 0.049 0.000 0.768 22 P CB 0.976 32.709 31.700 0.055 0.000 0.842 23 V N 1.096 121.056 119.914 0.076 0.000 3.605 23 V HA 0.243 4.363 4.120 -0.000 0.000 0.284 23 V C 0.376 176.517 176.094 0.080 0.000 1.386 23 V CA 0.150 62.492 62.300 0.069 0.000 1.053 23 V CB 0.367 32.223 31.823 0.055 0.000 0.857 23 V HN 0.201 nan 8.190 nan 0.000 0.436 24 V N 0.912 120.891 119.914 0.108 0.000 2.760 24 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 24 V C 0.317 176.511 176.094 0.167 0.000 1.077 24 V CA 0.031 62.398 62.300 0.113 0.000 0.910 24 V CB 1.617 33.483 31.823 0.071 0.000 1.008 24 V HN 0.379 nan 8.190 nan 0.000 0.424 25 G N 3.933 112.838 108.800 0.175 0.000 2.417 25 G HA2 0.737 4.697 3.960 -0.000 0.000 0.320 25 G HA3 0.737 4.697 3.960 -0.000 0.000 0.320 25 G C -0.937 174.080 174.900 0.194 0.000 1.204 25 G CA -0.481 44.766 45.100 0.246 0.000 0.923 25 G HN 0.609 nan 8.290 nan 0.000 0.466 26 I N 3.657 124.328 120.570 0.169 0.000 2.330 26 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 26 I C 0.084 176.239 176.117 0.064 0.000 1.001 26 I CA -0.641 60.732 61.300 0.122 0.000 1.193 26 I CB 1.349 39.442 38.000 0.156 0.000 1.345 26 I HN 0.429 nan 8.210 nan 0.000 0.461 27 I N 5.412 125.994 120.570 0.020 0.000 2.646 27 I HA 0.724 4.894 4.170 -0.000 0.000 0.299 27 I C -0.650 175.467 176.117 0.001 0.000 1.036 27 I CA -0.808 60.451 61.300 -0.068 0.000 1.074 27 I CB 2.170 40.046 38.000 -0.206 0.000 1.258 27 I HN 0.575 nan 8.210 nan 0.000 0.430 28 M N 2.789 122.388 119.600 -0.001 0.000 2.550 28 M HA 0.581 5.061 4.480 -0.000 0.000 0.292 28 M C 0.375 176.685 176.300 0.017 0.000 1.221 28 M CA -0.635 54.688 55.300 0.039 0.000 0.873 28 M CB 1.956 34.616 32.600 0.099 0.000 1.727 28 M HN 0.691 nan 8.290 nan 0.000 0.459 29 G N 1.335 110.153 108.800 0.030 0.000 2.450 29 G HA2 0.055 4.014 3.960 -0.000 0.000 0.220 29 G HA3 0.055 4.014 3.960 -0.000 0.000 0.220 29 G C 0.434 175.341 174.900 0.013 0.000 1.130 29 G CA 1.176 46.288 45.100 0.020 0.000 0.760 29 G HN 1.094 nan 8.290 nan 0.000 0.557 30 S N -2.867 112.849 115.700 0.026 0.000 2.661 30 S HA 0.348 4.818 4.470 -0.000 0.000 0.268 30 S C 0.427 175.053 174.600 0.044 0.000 1.162 30 S CA 0.229 58.441 58.200 0.020 0.000 0.817 30 S CB 1.310 64.520 63.200 0.018 0.000 1.141 30 S HN 0.003 nan 8.310 nan 0.000 0.477 31 Q N 1.671 121.489 119.800 0.030 0.000 2.124 31 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 31 Q C 1.993 178.065 176.000 0.119 0.000 0.977 31 Q CA 2.874 58.708 55.803 0.051 0.000 0.850 31 Q CB -0.772 27.975 28.738 0.015 0.000 0.901 31 Q HN 0.896 nan 8.270 nan 0.000 0.429 32 S N -0.632 115.119 115.700 0.086 0.000 2.469 32 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 32 S C 1.090 175.755 174.600 0.108 0.000 0.998 32 S CA 1.152 59.405 58.200 0.089 0.000 0.957 32 S CB -0.236 62.997 63.200 0.054 0.000 0.764 32 S HN 0.392 nan 8.310 nan 0.000 0.514 33 D N 0.217 120.690 120.400 0.123 0.000 2.347 33 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 33 D C 1.298 177.712 176.300 0.190 0.000 0.985 33 D CA 0.224 54.299 54.000 0.125 0.000 0.879 33 D CB -0.403 40.461 40.800 0.106 0.000 0.919 33 D HN 0.628 nan 8.370 nan 0.000 0.526 34 W N 2.014 123.317 121.300 0.006 0.000 2.342 34 W HA -0.241 4.419 4.660 -0.000 0.000 0.297 34 W C 1.830 178.349 176.519 -0.000 0.000 1.213 34 W CA 1.068 58.412 57.345 -0.001 0.000 1.251 34 W CB 0.279 29.733 29.460 -0.010 0.000 1.136 34 W HN -0.092 nan 8.180 nan 0.000 0.526 35 E N 0.235 120.407 120.200 -0.046 0.000 2.219 35 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 35 E C 1.856 178.376 176.600 -0.132 0.000 0.998 35 E CA 2.509 58.813 56.400 -0.160 0.000 0.818 35 E CB -0.503 29.187 29.700 -0.016 0.000 0.741 35 E HN 0.101 nan 8.360 nan 0.000 0.477 36 T N -0.181 114.349 114.554 -0.040 0.000 2.925 36 T HA 0.040 4.390 4.350 -0.000 0.000 0.245 36 T C 1.476 176.195 174.700 0.032 0.000 1.025 36 T CA 0.955 63.093 62.100 0.063 0.000 1.149 36 T CB -0.033 68.862 68.868 0.045 0.000 0.866 36 T HN 0.107 nan 8.240 nan 0.000 0.437 37 M N 2.294 121.873 119.600 -0.036 0.000 2.460 37 M HA 0.045 4.525 4.480 -0.000 0.000 0.263 37 M C 2.173 178.323 176.300 -0.249 0.000 1.071 37 M CA 0.923 56.208 55.300 -0.025 0.000 1.096 37 M CB -1.122 31.565 32.600 0.145 0.000 1.408 37 M HN 0.367 nan 8.290 nan 0.000 0.463 38 R N -0.628 119.390 120.500 -0.803 0.000 2.193 38 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 38 R C 1.551 177.484 176.300 -0.612 0.000 1.110 38 R CA 1.201 56.554 56.100 -1.246 0.000 0.988 38 R CB -0.869 28.367 30.300 -1.773 0.000 0.871 38 R HN 0.429 nan 8.270 nan 0.000 0.458 39 H N 0.711 119.601 119.070 -0.300 0.000 2.457 39 H HA 0.089 4.644 4.556 -0.000 0.000 0.294 39 H C 2.110 177.362 175.328 -0.127 0.000 1.064 39 H CA 1.433 57.381 56.048 -0.167 0.000 1.330 39 H CB 0.131 29.817 29.762 -0.126 0.000 1.395 39 H HN 0.467 nan 8.280 nan 0.000 0.541 40 A N 0.982 123.784 122.820 -0.029 0.000 1.898 40 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 40 A C 2.197 179.718 177.584 -0.105 0.000 1.183 40 A CA 1.505 53.508 52.037 -0.057 0.000 0.622 40 A CB -0.344 18.638 19.000 -0.029 0.000 0.824 40 A HN 0.376 nan 8.150 nan 0.000 0.444 41 D N 0.099 120.467 120.400 -0.052 0.000 2.092 41 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 41 D C 2.017 178.319 176.300 0.004 0.000 0.994 41 D CA 1.967 55.986 54.000 0.032 0.000 0.828 41 D CB -0.220 40.751 40.800 0.285 0.000 0.963 41 D HN 0.314 nan 8.370 nan 0.000 0.450 42 A N 0.584 123.391 122.820 -0.022 0.000 1.908 42 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 42 A C 2.285 179.870 177.584 0.000 0.000 1.181 42 A CA 1.354 53.392 52.037 0.002 0.000 0.627 42 A CB -0.968 18.011 19.000 -0.034 0.000 0.818 42 A HN 0.450 nan 8.150 nan 0.000 0.445 43 L N -0.173 121.023 121.223 -0.045 0.000 2.046 43 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 43 L C 2.348 179.135 176.870 -0.138 0.000 1.077 43 L CA 1.822 56.608 54.840 -0.090 0.000 0.747 43 L CB -0.970 40.993 42.059 -0.160 0.000 0.896 43 L HN 0.462 nan 8.230 nan 0.000 0.432 44 L N -0.824 120.279 121.223 -0.198 0.000 2.083 44 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 44 L C 2.425 179.262 176.870 -0.056 0.000 1.083 44 L CA 1.552 56.250 54.840 -0.236 0.000 0.752 44 L CB -0.882 40.821 42.059 -0.593 0.000 0.899 44 L HN 0.246 nan 8.230 nan 0.000 0.433 45 T N -0.951 113.632 114.554 0.049 0.000 2.777 45 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 45 T C 1.777 176.528 174.700 0.085 0.000 1.040 45 T CA 1.475 63.667 62.100 0.155 0.000 1.141 45 T CB -0.101 68.876 68.868 0.181 0.000 0.868 45 T HN 0.368 nan 8.240 nan 0.000 0.444 46 E N 0.614 120.853 120.200 0.064 0.000 2.118 46 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 46 E C 1.614 178.261 176.600 0.077 0.000 0.992 46 E CA 0.903 57.355 56.400 0.087 0.000 0.804 46 E CB -0.157 29.621 29.700 0.131 0.000 0.741 46 E HN 0.434 nan 8.360 nan 0.000 0.458 47 L N 0.490 121.726 121.223 0.022 0.000 2.591 47 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 47 L C -0.058 176.821 176.870 0.015 0.000 1.133 47 L CA 0.191 55.034 54.840 0.005 0.000 0.880 47 L CB -0.145 41.866 42.059 -0.081 0.000 1.033 47 L HN 0.142 nan 8.230 nan 0.000 0.450 48 E N 0.721 120.945 120.200 0.039 0.000 2.320 48 E HA -0.216 4.134 4.350 -0.000 0.000 0.234 48 E C -0.236 176.392 176.600 0.047 0.000 1.183 48 E CA 0.242 56.672 56.400 0.050 0.000 0.713 48 E CB -1.346 28.377 29.700 0.038 0.000 1.226 48 E HN 0.456 nan 8.360 nan 0.000 0.382 49 I N 1.021 121.629 120.570 0.062 0.000 2.307 49 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 49 I C -2.099 174.130 176.117 0.187 0.000 1.021 49 I CA -2.265 59.074 61.300 0.064 0.000 1.224 49 I CB 0.845 38.843 38.000 -0.003 0.000 1.376 49 I HN -0.187 nan 8.210 nan 0.000 0.470 50 P HA 0.031 nan 4.420 nan 0.000 0.264 50 P C -0.936 176.472 177.300 0.180 0.000 1.193 50 P CA 0.609 63.775 63.100 0.109 0.000 0.763 50 P CB 0.299 32.028 31.700 0.048 0.000 0.810 51 H N 0.781 119.869 119.070 0.030 0.000 2.981 51 H HA 0.485 5.041 4.556 -0.000 0.000 0.327 51 H C -1.316 174.042 175.328 0.050 0.000 1.342 51 H CA -1.053 55.021 56.048 0.043 0.000 1.123 51 H CB 1.456 31.245 29.762 0.046 0.000 1.851 51 H HN 0.443 nan 8.280 nan 0.000 0.531 52 E N 0.958 121.227 120.200 0.115 0.000 2.256 52 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 52 E C -1.175 175.513 176.600 0.146 0.000 0.892 52 E CA -1.182 55.253 56.400 0.058 0.000 0.775 52 E CB 2.457 32.211 29.700 0.091 0.000 1.207 52 E HN 0.505 nan 8.360 nan 0.000 0.420 53 T N 3.080 117.680 114.554 0.077 0.000 2.815 53 T HA 0.492 4.842 4.350 -0.000 0.000 0.289 53 T C -0.455 174.222 174.700 -0.039 0.000 1.000 53 T CA -0.559 61.589 62.100 0.080 0.000 0.958 53 T CB 0.327 69.267 68.868 0.120 0.000 0.944 53 T HN 0.367 nan 8.240 nan 0.000 0.442 54 L N 2.482 123.668 121.223 -0.063 0.000 2.341 54 L HA 0.685 5.025 4.340 -0.000 0.000 0.254 54 L C -0.801 175.991 176.870 -0.131 0.000 1.040 54 L CA -1.320 53.443 54.840 -0.129 0.000 0.837 54 L CB 2.105 44.055 42.059 -0.181 0.000 1.425 54 L HN 0.483 nan 8.230 nan 0.000 0.414 55 I N 1.575 122.066 120.570 -0.132 0.000 2.354 55 I HA 0.499 4.668 4.170 -0.000 0.000 0.292 55 I C -1.030 175.019 176.117 -0.114 0.000 0.989 55 I CA -0.662 60.579 61.300 -0.099 0.000 1.188 55 I CB 1.823 39.774 38.000 -0.083 0.000 1.342 55 I HN 0.140 nan 8.210 nan 0.000 0.457 56 V N 4.858 124.711 119.914 -0.103 0.000 2.668 56 V HA 0.277 4.397 4.120 -0.000 0.000 0.304 56 V C -0.381 175.694 176.094 -0.033 0.000 1.071 56 V CA -0.549 61.695 62.300 -0.095 0.000 0.894 56 V CB 2.048 33.767 31.823 -0.173 0.000 1.008 56 V HN 0.734 nan 8.190 nan 0.000 0.425 57 S N 3.087 118.781 115.700 -0.010 0.000 2.433 57 S HA 0.654 5.124 4.470 -0.000 0.000 0.310 57 S C 1.129 175.759 174.600 0.049 0.000 1.097 57 S CA 0.203 58.412 58.200 0.015 0.000 1.103 57 S CB 1.711 64.914 63.200 0.004 0.000 0.992 57 S HN 1.049 nan 8.310 nan 0.000 0.469 58 A N 5.148 128.017 122.820 0.082 0.000 1.902 58 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 58 A C 1.900 179.558 177.584 0.125 0.000 1.181 58 A CA 1.423 53.546 52.037 0.144 0.000 0.623 58 A CB -0.478 18.637 19.000 0.191 0.000 0.818 58 A HN 0.848 nan 8.150 nan 0.000 0.443 59 N N -0.802 117.936 118.700 0.063 0.000 2.368 59 N HA -0.004 4.736 4.740 -0.000 0.000 0.176 59 N C 1.758 177.285 175.510 0.028 0.000 1.021 59 N CA 0.792 53.864 53.050 0.038 0.000 0.888 59 N CB -0.226 38.239 38.487 -0.038 0.000 0.995 59 N HN 0.500 nan 8.380 nan 0.000 0.437 60 R N 0.307 120.817 120.500 0.017 0.000 2.173 60 R HA 0.066 4.406 4.340 -0.000 0.000 0.208 60 R C 0.466 176.774 176.300 0.013 0.000 1.035 60 R CA 1.020 57.126 56.100 0.010 0.000 1.004 60 R CB 0.209 30.508 30.300 -0.001 0.000 0.917 60 R HN 0.171 nan 8.270 nan 0.000 0.462 61 T N -1.723 112.842 114.554 0.019 0.000 3.585 61 T HA 0.239 4.589 4.350 -0.000 0.000 0.252 61 T C -2.076 172.639 174.700 0.025 0.000 1.382 61 T CA -1.541 60.565 62.100 0.011 0.000 1.584 61 T CB 1.294 70.159 68.868 -0.006 0.000 0.892 61 T HN -0.121 nan 8.240 nan 0.000 0.671 62 P HA -0.101 nan 4.420 nan 0.000 0.215 62 P C 0.732 178.022 177.300 -0.016 0.000 1.153 62 P CA 1.210 64.364 63.100 0.090 0.000 0.853 62 P CB 0.293 32.072 31.700 0.133 0.000 0.788 63 D N -0.532 119.842 120.400 -0.043 0.000 2.183 63 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 63 D C 2.228 178.449 176.300 -0.132 0.000 0.969 63 D CA 0.703 54.634 54.000 -0.114 0.000 0.842 63 D CB -0.504 40.256 40.800 -0.067 0.000 0.957 63 D HN 0.223 nan 8.370 nan 0.000 0.484 64 R N 0.447 120.905 120.500 -0.069 0.000 2.075 64 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 64 R C 2.210 178.490 176.300 -0.033 0.000 1.126 64 R CA 0.760 56.834 56.100 -0.044 0.000 0.963 64 R CB -0.305 29.979 30.300 -0.027 0.000 0.858 64 R HN 0.112 nan 8.270 nan 0.000 0.435 65 L N 0.834 122.033 121.223 -0.041 0.000 2.027 65 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 65 L C 2.298 179.074 176.870 -0.158 0.000 1.074 65 L CA 2.117 56.967 54.840 0.017 0.000 0.745 65 L CB -0.785 41.354 42.059 0.133 0.000 0.898 65 L HN 0.227 nan 8.230 nan 0.000 0.433 66 A N -0.477 121.974 122.820 -0.616 0.000 1.883 66 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 66 A C 1.998 179.196 177.584 -0.643 0.000 1.186 66 A CA 2.092 53.324 52.037 -1.341 0.000 0.624 66 A CB -0.966 17.160 19.000 -1.458 0.000 0.822 66 A HN 0.564 nan 8.150 nan 0.000 0.444 67 D N -1.863 118.329 120.400 -0.347 0.000 2.117 67 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 67 D C 1.723 177.963 176.300 -0.099 0.000 0.982 67 D CA 1.541 55.428 54.000 -0.189 0.000 0.828 67 D CB -0.539 40.194 40.800 -0.113 0.000 0.967 67 D HN 0.605 nan 8.370 nan 0.000 0.464 68 Y N 1.699 121.922 120.300 -0.129 0.000 2.114 68 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 68 Y C 2.339 178.222 175.900 -0.030 0.000 1.143 68 Y CA 1.987 60.052 58.100 -0.059 0.000 1.135 68 Y CB -0.370 38.072 38.460 -0.031 0.000 0.980 68 Y HN -0.046 nan 8.280 nan 0.000 0.499 69 A N 0.401 123.267 122.820 0.076 0.000 1.873 69 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 69 A C 2.276 179.859 177.584 -0.002 0.000 1.186 69 A CA 1.704 53.791 52.037 0.085 0.000 0.616 69 A CB -0.640 18.535 19.000 0.291 0.000 0.823 69 A HN 0.528 nan 8.150 nan 0.000 0.442 70 R N -0.576 119.892 120.500 -0.055 0.000 2.091 70 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 70 R C 2.209 178.466 176.300 -0.071 0.000 1.136 70 R CA 1.934 58.005 56.100 -0.049 0.000 0.959 70 R CB -0.589 29.638 30.300 -0.122 0.000 0.856 70 R HN 0.729 nan 8.270 nan 0.000 0.437 71 T N -2.574 111.905 114.554 -0.125 0.000 3.081 71 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 71 T C 1.841 176.440 174.700 -0.169 0.000 1.100 71 T CA 0.419 62.442 62.100 -0.129 0.000 1.038 71 T CB 0.370 69.161 68.868 -0.127 0.000 0.962 71 T HN 0.187 nan 8.240 nan 0.000 0.516 72 A N 2.234 124.914 122.820 -0.234 0.000 1.884 72 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 72 A C 2.820 180.329 177.584 -0.124 0.000 1.197 72 A CA 2.206 54.089 52.037 -0.257 0.000 0.637 72 A CB -1.557 17.295 19.000 -0.247 0.000 0.827 72 A HN 0.798 nan 8.150 nan 0.000 0.450 73 A N -0.534 122.242 122.820 -0.073 0.000 1.902 73 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 73 A C 1.910 179.471 177.584 -0.038 0.000 1.181 73 A CA 1.774 53.788 52.037 -0.039 0.000 0.623 73 A CB -0.606 18.381 19.000 -0.022 0.000 0.818 73 A HN 0.673 nan 8.150 nan 0.000 0.443 74 E N -0.528 119.643 120.200 -0.048 0.000 2.110 74 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 74 E C 2.024 178.600 176.600 -0.042 0.000 0.988 74 E CA 1.003 57.379 56.400 -0.041 0.000 0.804 74 E CB -0.154 29.519 29.700 -0.044 0.000 0.745 74 E HN 0.519 nan 8.360 nan 0.000 0.458 75 R N -0.583 119.880 120.500 -0.061 0.000 2.323 75 R HA 0.019 4.359 4.340 -0.000 0.000 0.198 75 R C 1.098 177.379 176.300 -0.031 0.000 0.988 75 R CA 0.550 56.618 56.100 -0.053 0.000 1.041 75 R CB 0.322 30.572 30.300 -0.085 0.000 0.926 75 R HN 0.302 nan 8.270 nan 0.000 0.476 76 G N 0.569 109.355 108.800 -0.023 0.000 2.176 76 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 76 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 76 G C 0.143 175.052 174.900 0.014 0.000 0.986 76 G CA -0.465 44.635 45.100 0.001 0.000 0.643 76 G HN 0.145 nan 8.290 nan 0.000 0.522 77 L N 0.251 121.472 121.223 -0.004 0.000 2.456 77 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 77 L C 1.342 178.234 176.870 0.037 0.000 1.189 77 L CA -0.129 54.722 54.840 0.018 0.000 0.846 77 L CB 0.634 42.687 42.059 -0.011 0.000 1.111 77 L HN 0.097 nan 8.230 nan 0.000 0.475 78 N N 0.446 119.186 118.700 0.068 0.000 2.460 78 N HA 0.164 4.904 4.740 -0.000 0.000 0.193 78 N C -0.742 174.818 175.510 0.084 0.000 1.080 78 N CA 0.295 53.401 53.050 0.093 0.000 0.869 78 N CB 0.909 39.497 38.487 0.168 0.000 1.201 78 N HN 0.259 nan 8.380 nan 0.000 0.457 79 V N 1.018 120.978 119.914 0.076 0.000 2.971 79 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 79 V C -0.979 175.165 176.094 0.083 0.000 1.130 79 V CA -0.820 61.522 62.300 0.070 0.000 0.964 79 V CB 2.903 34.760 31.823 0.056 0.000 1.029 79 V HN -0.088 nan 8.190 nan 0.000 0.427 80 I N 3.998 124.622 120.570 0.090 0.000 2.498 80 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 80 I C -0.970 175.205 176.117 0.096 0.000 1.032 80 I CA -0.454 60.921 61.300 0.126 0.000 1.073 80 I CB 2.115 40.218 38.000 0.172 0.000 1.251 80 I HN 0.420 nan 8.210 nan 0.000 0.426 81 I N 5.598 126.222 120.570 0.091 0.000 2.362 81 I HA 0.565 4.734 4.170 -0.000 0.000 0.289 81 I C 0.007 176.167 176.117 0.071 0.000 0.994 81 I CA -0.330 61.007 61.300 0.062 0.000 1.158 81 I CB 1.666 39.689 38.000 0.038 0.000 1.315 81 I HN 0.594 nan 8.210 nan 0.000 0.451 82 A N 4.864 127.722 122.820 0.064 0.000 2.343 82 A HA 0.878 5.198 4.320 -0.000 0.000 0.316 82 A C -0.211 177.405 177.584 0.054 0.000 1.104 82 A CA -0.527 51.547 52.037 0.062 0.000 0.768 82 A CB 1.445 20.489 19.000 0.073 0.000 1.213 82 A HN 0.785 nan 8.150 nan 0.000 0.456 83 G N 0.140 108.972 108.800 0.055 0.000 2.566 83 G HA2 0.833 4.793 3.960 -0.000 0.000 0.311 83 G HA3 0.833 4.793 3.960 -0.000 0.000 0.311 83 G C -0.654 174.278 174.900 0.053 0.000 1.322 83 G CA 0.063 45.194 45.100 0.053 0.000 0.969 83 G HN 1.817 nan 8.290 nan 0.000 0.490 84 A N 0.468 123.317 122.820 0.048 0.000 2.608 84 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 84 A C 0.001 177.608 177.584 0.038 0.000 1.066 84 A CA -0.017 52.047 52.037 0.045 0.000 0.676 84 A CB 1.344 20.374 19.000 0.050 0.000 1.277 84 A HN 1.732 nan 8.150 nan 0.000 0.413 85 G N -0.849 107.969 108.800 0.030 0.000 2.820 85 G HA2 0.773 4.733 3.960 -0.000 0.000 0.291 85 G HA3 0.773 4.733 3.960 -0.000 0.000 0.291 85 G C 0.807 175.717 174.900 0.016 0.000 1.323 85 G CA 0.126 45.240 45.100 0.024 0.000 1.055 85 G HN 2.452 nan 8.290 nan 0.000 0.520 86 G N -0.431 108.376 108.800 0.012 0.000 2.566 86 G HA2 0.109 4.069 3.960 -0.000 0.000 0.280 86 G HA3 0.109 4.069 3.960 -0.000 0.000 0.280 86 G C 1.566 176.476 174.900 0.016 0.000 1.225 86 G CA 1.567 46.669 45.100 0.004 0.000 0.966 86 G HN 1.878 nan 8.290 nan 0.000 0.560 87 A N 0.190 123.009 122.820 -0.002 0.000 2.125 87 A HA 0.480 4.800 4.320 -0.000 0.000 0.219 87 A C 2.420 180.094 177.584 0.149 0.000 1.156 87 A CA 2.371 54.440 52.037 0.053 0.000 0.671 87 A CB -1.043 17.928 19.000 -0.049 0.000 0.794 87 A HN 2.755 nan 8.150 nan 0.000 0.459 88 A N -0.631 122.232 122.820 0.072 0.000 2.261 88 A HA -0.267 4.053 4.320 -0.000 0.000 0.282 88 A C 0.672 178.380 177.584 0.206 0.000 1.403 88 A CA 1.281 53.380 52.037 0.103 0.000 0.753 88 A CB -2.612 16.433 19.000 0.076 0.000 1.125 88 A HN 0.836 nan 8.150 nan 0.000 0.358 89 H N -0.900 118.184 119.070 0.023 0.000 2.529 89 H HA -0.029 4.527 4.556 -0.000 0.000 0.277 89 H C 2.010 177.360 175.328 0.037 0.000 0.999 89 H CA 0.778 56.840 56.048 0.023 0.000 1.256 89 H CB 0.132 29.910 29.762 0.026 0.000 1.402 89 H HN 0.648 nan 8.280 nan 0.000 0.566 90 L N 2.096 123.421 121.223 0.169 0.000 1.971 90 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 90 L C -0.920 176.016 176.870 0.111 0.000 1.072 90 L CA 1.927 56.843 54.840 0.128 0.000 0.758 90 L CB -1.029 41.083 42.059 0.089 0.000 0.889 90 L HN 0.096 nan 8.230 nan 0.000 0.433 91 P HA -0.105 nan 4.420 nan 0.000 0.214 91 P C 1.628 178.961 177.300 0.056 0.000 1.163 91 P CA 1.897 65.040 63.100 0.071 0.000 0.883 91 P CB -0.446 31.286 31.700 0.053 0.000 0.788 92 G N -0.604 108.213 108.800 0.029 0.000 2.421 92 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 92 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 92 G C 1.431 176.311 174.900 -0.034 0.000 1.171 92 G CA 0.982 46.072 45.100 -0.016 0.000 0.775 92 G HN 0.094 nan 8.290 nan 0.000 0.543 93 M N 0.261 119.853 119.600 -0.013 0.000 2.229 93 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 93 M C 2.648 179.005 176.300 0.096 0.000 1.063 93 M CA 0.367 55.636 55.300 -0.051 0.000 1.114 93 M CB -1.506 31.119 32.600 0.043 0.000 1.387 93 M HN 0.410 nan 8.290 nan 0.000 0.420 94 C N 0.605 120.013 119.300 0.180 0.000 2.446 94 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 94 C C 2.923 178.027 174.990 0.190 0.000 1.275 94 C CA 1.323 60.497 59.018 0.261 0.000 1.727 94 C CB -1.111 26.756 27.740 0.213 0.000 2.010 94 C HN 0.587 nan 8.230 nan 0.000 0.486 95 A N 0.194 123.070 122.820 0.094 0.000 2.019 95 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 95 A C 2.412 180.002 177.584 0.011 0.000 1.164 95 A CA 1.950 54.018 52.037 0.052 0.000 0.644 95 A CB -0.950 18.062 19.000 0.020 0.000 0.805 95 A HN 0.864 nan 8.150 nan 0.000 0.449 96 A N -1.957 120.823 122.820 -0.068 0.000 2.015 96 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 96 A C 1.824 179.296 177.584 -0.188 0.000 1.163 96 A CA 1.136 53.043 52.037 -0.218 0.000 0.646 96 A CB -0.495 18.229 19.000 -0.460 0.000 0.806 96 A HN 0.771 nan 8.150 nan 0.000 0.448 97 W N -0.904 120.409 121.300 0.022 0.000 3.177 97 W HA 0.270 4.930 4.660 0.000 0.000 0.309 97 W C 0.623 177.149 176.519 0.012 0.000 1.224 97 W CA 0.498 57.855 57.345 0.020 0.000 1.718 97 W CB -0.158 29.321 29.460 0.031 0.000 1.078 97 W HN 0.210 nan 8.180 nan 0.000 0.618 98 T N -0.196 114.484 114.554 0.210 0.000 2.908 98 T HA 0.405 4.755 4.350 -0.000 0.000 0.290 98 T C 0.630 175.375 174.700 0.074 0.000 1.034 98 T CA -0.308 61.866 62.100 0.123 0.000 1.010 98 T CB 2.029 70.959 68.868 0.104 0.000 1.068 98 T HN -0.315 nan 8.240 nan 0.000 0.481 99 R N 1.668 122.197 120.500 0.049 0.000 2.280 99 R HA 0.420 4.760 4.340 -0.000 0.000 0.195 99 R C 0.424 176.739 176.300 0.026 0.000 0.935 99 R CA 0.122 56.240 56.100 0.030 0.000 1.033 99 R CB -0.525 29.787 30.300 0.019 0.000 0.964 99 R HN 0.541 nan 8.270 nan 0.000 0.489 100 L N 1.514 122.756 121.223 0.033 0.000 2.464 100 L HA 0.218 4.558 4.340 -0.000 0.000 0.264 100 L C -1.850 175.044 176.870 0.041 0.000 1.199 100 L CA -1.885 52.975 54.840 0.034 0.000 0.818 100 L CB 0.125 42.206 42.059 0.037 0.000 1.102 100 L HN -0.147 nan 8.230 nan 0.000 0.473 101 P HA 0.104 nan 4.420 nan 0.000 0.271 101 P C -1.043 176.287 177.300 0.049 0.000 1.220 101 P CA -0.064 63.060 63.100 0.040 0.000 0.768 101 P CB 0.824 32.549 31.700 0.041 0.000 0.848 102 V N 5.337 125.279 119.914 0.047 0.000 2.448 102 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 102 V C 0.077 176.196 176.094 0.042 0.000 1.025 102 V CA -0.560 61.773 62.300 0.056 0.000 0.859 102 V CB 1.411 33.273 31.823 0.065 0.000 0.988 102 V HN 0.347 nan 8.190 nan 0.000 0.431 103 L N 4.317 125.565 121.223 0.041 0.000 2.307 103 L HA 0.800 5.140 4.340 -0.000 0.000 0.284 103 L C 0.621 177.510 176.870 0.032 0.000 1.023 103 L CA -0.381 54.475 54.840 0.028 0.000 0.810 103 L CB 1.751 43.820 42.059 0.017 0.000 1.231 103 L HN 0.746 nan 8.230 nan 0.000 0.423 104 G N 2.154 110.969 108.800 0.025 0.000 2.416 104 G HA2 0.599 4.559 3.960 -0.000 0.000 0.329 104 G HA3 0.599 4.559 3.960 -0.000 0.000 0.329 104 G C -1.025 173.887 174.900 0.021 0.000 1.173 104 G CA -0.368 44.749 45.100 0.029 0.000 0.929 104 G HN 0.291 nan 8.290 nan 0.000 0.475 105 V N 3.648 123.577 119.914 0.026 0.000 2.376 105 V HA 0.324 4.444 4.120 -0.000 0.000 0.287 105 V C -2.262 173.846 176.094 0.023 0.000 1.015 105 V CA -1.621 60.690 62.300 0.019 0.000 0.834 105 V CB 2.057 33.892 31.823 0.020 0.000 1.001 105 V HN 0.579 nan 8.190 nan 0.000 0.428 106 P HA 0.222 nan 4.420 nan 0.000 0.276 106 P C -0.465 176.846 177.300 0.018 0.000 1.243 106 P CA -0.047 63.065 63.100 0.020 0.000 0.768 106 P CB 0.914 32.623 31.700 0.015 0.000 0.856 107 V N 3.906 123.834 119.914 0.024 0.000 2.432 107 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 107 V C 0.835 176.940 176.094 0.017 0.000 1.043 107 V CA -0.470 61.843 62.300 0.023 0.000 0.925 107 V CB 0.817 32.660 31.823 0.033 0.000 0.985 107 V HN 0.543 nan 8.190 nan 0.000 0.466 108 E N 3.561 123.768 120.200 0.012 0.000 2.328 108 E HA 0.205 4.555 4.350 -0.000 0.000 0.265 108 E C -0.260 176.347 176.600 0.012 0.000 1.057 108 E CA -0.072 56.333 56.400 0.008 0.000 0.916 108 E CB 0.515 30.216 29.700 0.002 0.000 0.993 108 E HN 0.810 nan 8.360 nan 0.000 0.446 109 S N 4.650 120.357 115.700 0.012 0.000 2.746 109 S HA 0.321 4.791 4.470 -0.000 0.000 0.273 109 S C 0.442 175.048 174.600 0.009 0.000 1.172 109 S CA -0.805 57.402 58.200 0.012 0.000 1.116 109 S CB 1.731 64.940 63.200 0.014 0.000 1.057 109 S HN 0.873 nan 8.310 nan 0.000 0.483 110 R N 1.311 121.816 120.500 0.008 0.000 2.875 110 R HA -0.406 3.934 4.340 -0.000 0.000 0.262 110 R C 1.928 178.232 176.300 0.006 0.000 0.863 110 R CA 2.590 58.694 56.100 0.007 0.000 0.670 110 R CB -1.878 28.426 30.300 0.007 0.000 0.590 110 R HN 0.925 nan 8.270 nan 0.000 0.337 111 A N 0.211 123.034 122.820 0.005 0.000 1.832 111 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 111 A C 1.943 179.530 177.584 0.005 0.000 1.200 111 A CA 1.791 53.831 52.037 0.005 0.000 0.610 111 A CB -0.296 18.706 19.000 0.005 0.000 0.842 111 A HN 0.369 nan 8.150 nan 0.000 0.444 112 L N -1.183 120.043 121.223 0.006 0.000 2.728 112 L HA 0.172 4.512 4.340 -0.000 0.000 0.235 112 L C 0.036 176.909 176.870 0.006 0.000 1.197 112 L CA -0.096 54.748 54.840 0.006 0.000 0.992 112 L CB -0.261 41.803 42.059 0.008 0.000 1.263 112 L HN 0.354 nan 8.230 nan 0.000 0.484 113 K N 0.726 121.129 120.400 0.005 0.000 2.975 113 K HA -0.274 4.046 4.320 -0.000 0.000 0.257 113 K C 1.171 177.774 176.600 0.005 0.000 1.005 113 K CA 0.456 56.746 56.287 0.004 0.000 0.738 113 K CB -1.655 30.846 32.500 0.002 0.000 1.236 113 K HN 0.722 nan 8.250 nan 0.000 0.483 114 G N -0.219 108.585 108.800 0.008 0.000 2.159 114 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.256 114 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.256 114 G C 0.604 175.510 174.900 0.010 0.000 0.977 114 G CA 0.652 45.758 45.100 0.010 0.000 0.652 114 G HN 0.323 nan 8.290 nan 0.000 0.531 115 M N 1.772 121.377 119.600 0.009 0.000 2.175 115 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 115 M C 2.145 178.453 176.300 0.013 0.000 1.063 115 M CA 2.608 57.913 55.300 0.009 0.000 1.119 115 M CB -0.369 32.236 32.600 0.007 0.000 1.377 115 M HN 0.360 nan 8.290 nan 0.000 0.415 116 D N -1.159 119.251 120.400 0.016 0.000 2.117 116 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 116 D C 1.687 178.005 176.300 0.030 0.000 0.982 116 D CA 1.816 55.829 54.000 0.023 0.000 0.828 116 D CB -1.077 39.737 40.800 0.023 0.000 0.967 116 D HN 0.366 nan 8.370 nan 0.000 0.464 117 S N 0.348 116.065 115.700 0.029 0.000 2.368 117 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 117 S C 1.831 176.449 174.600 0.030 0.000 1.030 117 S CA 0.809 59.030 58.200 0.035 0.000 0.999 117 S CB -0.488 62.730 63.200 0.029 0.000 0.844 117 S HN 0.258 nan 8.310 nan 0.000 0.459 118 L N 2.100 123.335 121.223 0.020 0.000 1.989 118 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 118 L C 1.980 178.858 176.870 0.014 0.000 1.071 118 L CA 1.716 56.565 54.840 0.015 0.000 0.749 118 L CB -0.711 41.354 42.059 0.009 0.000 0.890 118 L HN 0.283 nan 8.230 nan 0.000 0.431 119 L N -1.243 119.988 121.223 0.014 0.000 2.093 119 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 119 L C 2.626 179.502 176.870 0.010 0.000 1.085 119 L CA 1.456 56.302 54.840 0.010 0.000 0.755 119 L CB -0.834 41.231 42.059 0.010 0.000 0.904 119 L HN 0.353 nan 8.230 nan 0.000 0.435 120 S N -0.457 115.257 115.700 0.022 0.000 2.481 120 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 120 S C 1.756 176.363 174.600 0.011 0.000 0.996 120 S CA 0.676 58.889 58.200 0.023 0.000 0.942 120 S CB -0.027 63.218 63.200 0.075 0.000 0.768 120 S HN 0.297 nan 8.310 nan 0.000 0.520 121 I N -0.632 119.948 120.570 0.017 0.000 2.947 121 I HA 0.094 4.264 4.170 -0.000 0.000 0.263 121 I C 2.154 178.272 176.117 0.003 0.000 1.130 121 I CA 0.354 61.662 61.300 0.013 0.000 1.448 121 I CB -0.240 37.774 38.000 0.023 0.000 1.222 121 I HN 0.144 nan 8.210 nan 0.000 0.453 122 V N 0.789 120.705 119.914 0.003 0.000 2.591 122 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 122 V C 1.707 177.797 176.094 -0.007 0.000 1.053 122 V CA 1.424 63.723 62.300 -0.001 0.000 1.068 122 V CB -0.290 31.533 31.823 0.001 0.000 0.689 122 V HN 0.392 nan 8.190 nan 0.000 0.462 123 Q N 0.120 119.914 119.800 -0.010 0.000 2.265 123 Q HA 0.180 4.520 4.340 -0.000 0.000 0.217 123 Q C 0.319 176.304 176.000 -0.025 0.000 0.916 123 Q CA -0.002 55.791 55.803 -0.015 0.000 0.948 123 Q CB -0.141 28.588 28.738 -0.014 0.000 1.020 123 Q HN 0.466 nan 8.270 nan 0.000 0.462 124 M N 2.440 122.024 119.600 -0.026 0.000 2.249 124 M HA 0.093 4.573 4.480 -0.000 0.000 0.340 124 M C -1.669 174.610 176.300 -0.035 0.000 1.166 124 M CA -1.337 53.941 55.300 -0.037 0.000 1.115 124 M CB -0.450 32.130 32.600 -0.034 0.000 1.606 124 M HN 0.001 nan 8.290 nan 0.000 0.448 125 P HA 0.141 nan 4.420 nan 0.000 0.272 125 P C -0.025 177.256 177.300 -0.033 0.000 1.230 125 P CA -0.360 62.717 63.100 -0.038 0.000 0.788 125 P CB 0.202 31.874 31.700 -0.047 0.000 0.949 126 G N -0.324 108.460 108.800 -0.027 0.000 2.313 126 G HA2 0.340 4.300 3.960 -0.000 0.000 0.250 126 G HA3 0.340 4.300 3.960 -0.000 0.000 0.250 126 G C 0.960 175.844 174.900 -0.026 0.000 1.281 126 G CA 0.306 45.392 45.100 -0.023 0.000 0.917 126 G HN 0.905 nan 8.290 nan 0.000 0.501 127 G N 0.183 108.969 108.800 -0.024 0.000 2.316 127 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.203 127 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.203 127 G C 0.131 175.013 174.900 -0.029 0.000 0.999 127 G CA 0.157 45.242 45.100 -0.025 0.000 0.649 127 G HN 1.553 nan 8.290 nan 0.000 0.489 128 V N 3.199 123.093 119.914 -0.034 0.000 2.383 128 V HA 0.431 4.551 4.120 -0.000 0.000 0.264 128 V C -2.046 174.032 176.094 -0.027 0.000 1.001 128 V CA -1.044 61.234 62.300 -0.037 0.000 0.828 128 V CB 1.529 33.315 31.823 -0.062 0.000 1.069 128 V HN 0.309 nan 8.190 nan 0.000 0.451 129 P HA 0.449 nan 4.420 nan 0.000 0.277 129 P C -0.868 176.433 177.300 0.001 0.000 1.240 129 P CA -0.264 62.832 63.100 -0.007 0.000 0.798 129 P CB 2.541 34.239 31.700 -0.003 0.000 0.979 130 V N 1.852 121.768 119.914 0.002 0.000 2.488 130 V HA 0.374 4.494 4.120 -0.000 0.000 0.293 130 V C 0.705 176.804 176.094 0.009 0.000 1.027 130 V CA -0.661 61.646 62.300 0.011 0.000 0.862 130 V CB 1.678 33.507 31.823 0.011 0.000 1.008 130 V HN 0.796 nan 8.190 nan 0.000 0.428 131 G N 3.048 111.855 108.800 0.012 0.000 2.389 131 G HA2 0.384 4.344 3.960 -0.000 0.000 0.287 131 G HA3 0.384 4.344 3.960 -0.000 0.000 0.287 131 G C 0.196 175.101 174.900 0.008 0.000 1.126 131 G CA 0.086 45.191 45.100 0.009 0.000 1.073 131 G HN 0.589 nan 8.290 nan 0.000 0.429 132 T N 4.042 118.599 114.554 0.005 0.000 2.845 132 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 132 T C 0.356 175.057 174.700 0.001 0.000 0.980 132 T CA -0.504 61.599 62.100 0.005 0.000 1.071 132 T CB 1.480 70.351 68.868 0.005 0.000 0.941 132 T HN 0.097 nan 8.240 nan 0.000 0.487 133 L N 1.514 122.737 121.223 0.000 0.000 2.347 133 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 133 L C 0.963 177.829 176.870 -0.006 0.000 1.019 133 L CA -1.142 53.695 54.840 -0.005 0.000 0.806 133 L CB 0.556 42.609 42.059 -0.011 0.000 1.339 133 L HN 0.757 nan 8.230 nan 0.000 0.463 134 A N 0.457 123.271 122.820 -0.010 0.000 2.492 134 A HA 0.247 4.567 4.320 -0.000 0.000 0.236 134 A C 0.259 177.836 177.584 -0.012 0.000 1.078 134 A CA -0.135 51.895 52.037 -0.012 0.000 0.773 134 A CB -0.317 18.673 19.000 -0.017 0.000 1.023 134 A HN 0.544 nan 8.150 nan 0.000 0.504 135 I N 1.638 122.202 120.570 -0.011 0.000 2.618 135 I HA 0.402 4.571 4.170 -0.000 0.000 0.284 135 I C 1.234 177.339 176.117 -0.020 0.000 1.146 135 I CA 1.590 62.884 61.300 -0.009 0.000 1.425 135 I CB -0.305 37.692 38.000 -0.006 0.000 1.383 135 I HN 1.165 nan 8.210 nan 0.000 0.562 136 G N 4.106 112.895 108.800 -0.018 0.000 2.660 136 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 136 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 136 G C 0.634 175.497 174.900 -0.062 0.000 1.345 136 G CA -0.053 45.027 45.100 -0.034 0.000 0.877 136 G HN 0.886 nan 8.290 nan 0.000 0.549 137 A N -0.836 121.910 122.820 -0.123 0.000 1.927 137 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 137 A C 2.811 180.252 177.584 -0.238 0.000 1.185 137 A CA 3.445 55.312 52.037 -0.282 0.000 0.639 137 A CB -0.932 17.691 19.000 -0.629 0.000 0.820 137 A HN 1.647 nan 8.150 nan 0.000 0.451 138 S N -0.700 114.901 115.700 -0.164 0.000 2.382 138 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 138 S C 2.042 176.604 174.600 -0.063 0.000 1.027 138 S CA 1.079 59.218 58.200 -0.100 0.000 0.991 138 S CB -0.601 62.559 63.200 -0.067 0.000 0.823 138 S HN 0.805 nan 8.310 nan 0.000 0.469 139 G N 1.263 110.032 108.800 -0.051 0.000 2.402 139 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.216 139 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.216 139 G C 1.558 176.441 174.900 -0.028 0.000 1.162 139 G CA 0.834 45.916 45.100 -0.031 0.000 0.777 139 G HN 0.563 nan 8.290 nan 0.000 0.539 140 A N 0.774 123.579 122.820 -0.025 0.000 1.902 140 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 140 A C 2.208 179.781 177.584 -0.019 0.000 1.181 140 A CA 2.153 54.187 52.037 -0.005 0.000 0.623 140 A CB -0.438 18.580 19.000 0.030 0.000 0.818 140 A HN 0.403 nan 8.150 nan 0.000 0.443 141 K N -0.553 119.832 120.400 -0.025 0.000 2.057 141 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 141 K C 1.590 178.136 176.600 -0.090 0.000 1.049 141 K CA 1.621 57.883 56.287 -0.041 0.000 0.931 141 K CB -0.197 32.290 32.500 -0.021 0.000 0.714 141 K HN 0.392 nan 8.250 nan 0.000 0.440 142 N N 0.596 119.254 118.700 -0.069 0.000 2.309 142 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 142 N C 1.478 176.942 175.510 -0.077 0.000 1.018 142 N CA 1.094 54.098 53.050 -0.077 0.000 0.876 142 N CB -0.200 38.261 38.487 -0.043 0.000 0.972 142 N HN 0.305 nan 8.380 nan 0.000 0.434 143 A N 0.748 123.532 122.820 -0.058 0.000 1.930 143 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 143 A C 2.316 179.857 177.584 -0.072 0.000 1.175 143 A CA 1.714 53.723 52.037 -0.047 0.000 0.627 143 A CB -0.667 18.319 19.000 -0.023 0.000 0.815 143 A HN 0.287 nan 8.150 nan 0.000 0.443 144 A N -0.330 122.429 122.820 -0.102 0.000 1.898 144 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 144 A C 2.145 179.617 177.584 -0.187 0.000 1.181 144 A CA 1.358 53.309 52.037 -0.145 0.000 0.620 144 A CB -0.547 18.351 19.000 -0.172 0.000 0.819 144 A HN 0.451 nan 8.150 nan 0.000 0.442 145 L N -1.021 120.066 121.223 -0.227 0.000 2.093 145 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 145 L C 2.511 179.280 176.870 -0.169 0.000 1.085 145 L CA 0.929 55.601 54.840 -0.280 0.000 0.755 145 L CB -0.403 41.453 42.059 -0.340 0.000 0.904 145 L HN 0.452 nan 8.230 nan 0.000 0.435 146 L N 0.049 121.204 121.223 -0.113 0.000 2.056 146 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 146 L C 2.606 179.441 176.870 -0.058 0.000 1.078 146 L CA 1.964 56.764 54.840 -0.067 0.000 0.749 146 L CB -0.774 41.260 42.059 -0.042 0.000 0.901 146 L HN 0.131 nan 8.230 nan 0.000 0.433 147 A N -0.464 122.317 122.820 -0.064 0.000 1.933 147 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 147 A C 2.449 179.990 177.584 -0.070 0.000 1.175 147 A CA 1.786 53.795 52.037 -0.048 0.000 0.628 147 A CB -1.101 17.870 19.000 -0.049 0.000 0.814 147 A HN 0.564 nan 8.150 nan 0.000 0.444 148 A N 0.375 123.129 122.820 -0.110 0.000 1.902 148 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 148 A C 2.506 180.027 177.584 -0.105 0.000 1.181 148 A CA 2.307 54.268 52.037 -0.126 0.000 0.623 148 A CB -1.011 17.884 19.000 -0.175 0.000 0.818 148 A HN 1.036 nan 8.150 nan 0.000 0.443 149 S N -0.165 115.484 115.700 -0.085 0.000 2.419 149 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 149 S C 1.820 176.402 174.600 -0.029 0.000 1.016 149 S CA 1.359 59.528 58.200 -0.052 0.000 0.974 149 S CB -0.657 62.521 63.200 -0.037 0.000 0.786 149 S HN 0.481 nan 8.310 nan 0.000 0.492 150 I N 1.143 121.701 120.570 -0.019 0.000 2.233 150 I HA -0.064 4.106 4.170 -0.000 0.000 0.243 150 I C 2.357 178.481 176.117 0.011 0.000 1.093 150 I CA 1.006 62.330 61.300 0.039 0.000 1.380 150 I CB -0.316 37.721 38.000 0.060 0.000 1.067 150 I HN 0.261 nan 8.210 nan 0.000 0.413 151 L N 0.597 121.742 121.223 -0.129 0.000 2.131 151 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 151 L C 2.763 179.318 176.870 -0.526 0.000 1.092 151 L CA 1.092 55.663 54.840 -0.448 0.000 0.759 151 L CB -0.737 41.147 42.059 -0.292 0.000 0.903 151 L HN 0.230 nan 8.230 nan 0.000 0.435 152 A N 0.179 122.857 122.820 -0.238 0.000 2.070 152 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 152 A C 2.232 179.755 177.584 -0.101 0.000 1.159 152 A CA 1.159 53.102 52.037 -0.156 0.000 0.656 152 A CB -0.628 18.325 19.000 -0.078 0.000 0.800 152 A HN 0.402 nan 8.150 nan 0.000 0.453 153 L N -1.606 119.595 121.223 -0.036 0.000 2.191 153 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 153 L C 1.478 178.475 176.870 0.211 0.000 1.103 153 L CA 1.181 56.093 54.840 0.121 0.000 0.769 153 L CB -0.418 41.779 42.059 0.230 0.000 0.908 153 L HN 0.823 nan 8.230 nan 0.000 0.438 154 Y N -3.460 116.842 120.300 0.004 0.000 2.721 154 Y HA 0.455 5.005 4.550 -0.000 0.000 0.251 154 Y C 0.018 175.921 175.900 0.006 0.000 1.136 154 Y CA -1.400 56.703 58.100 0.005 0.000 1.142 154 Y CB -0.564 37.898 38.460 0.004 0.000 1.212 154 Y HN -0.055 nan 8.280 nan 0.000 0.565 155 N N 1.897 120.521 118.700 -0.127 0.000 2.685 155 N HA 0.299 5.039 4.740 -0.000 0.000 0.252 155 N C -2.673 172.800 175.510 -0.061 0.000 1.261 155 N CA -1.902 51.082 53.050 -0.110 0.000 0.768 155 N CB 1.883 40.246 38.487 -0.207 0.000 1.304 155 N HN -0.057 nan 8.380 nan 0.000 0.536 156 P HA -0.113 nan 4.420 nan 0.000 0.216 156 P C 1.098 178.392 177.300 -0.009 0.000 1.153 156 P CA 1.602 64.698 63.100 -0.006 0.000 0.858 156 P CB 0.380 32.085 31.700 0.008 0.000 0.789 157 A N -0.778 122.036 122.820 -0.010 0.000 1.902 157 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 157 A C 2.143 179.721 177.584 -0.011 0.000 1.181 157 A CA 1.624 53.658 52.037 -0.005 0.000 0.623 157 A CB -1.649 17.349 19.000 -0.003 0.000 0.818 157 A HN 0.186 nan 8.150 nan 0.000 0.443 158 L N -0.286 120.918 121.223 -0.031 0.000 2.056 158 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 158 L C 2.607 179.458 176.870 -0.032 0.000 1.078 158 L CA 2.107 56.922 54.840 -0.040 0.000 0.749 158 L CB -0.843 41.167 42.059 -0.081 0.000 0.901 158 L HN 0.329 nan 8.230 nan 0.000 0.433 159 A N -0.195 122.604 122.820 -0.035 0.000 1.908 159 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 159 A C 2.470 180.058 177.584 0.006 0.000 1.181 159 A CA 2.065 54.091 52.037 -0.018 0.000 0.627 159 A CB -1.236 17.756 19.000 -0.014 0.000 0.818 159 A HN 0.604 nan 8.150 nan 0.000 0.445 160 A N -0.359 122.466 122.820 0.010 0.000 1.898 160 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 160 A C 2.241 179.848 177.584 0.038 0.000 1.181 160 A CA 1.418 53.468 52.037 0.022 0.000 0.620 160 A CB -0.455 18.556 19.000 0.018 0.000 0.819 160 A HN 0.552 nan 8.150 nan 0.000 0.442 161 R N -1.171 119.351 120.500 0.037 0.000 2.115 161 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 161 R C 2.041 178.403 176.300 0.104 0.000 1.111 161 R CA 1.300 57.439 56.100 0.064 0.000 0.976 161 R CB -0.514 29.815 30.300 0.049 0.000 0.870 161 R HN 0.490 nan 8.270 nan 0.000 0.445 162 L N 1.502 122.766 121.223 0.067 0.000 2.056 162 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 162 L C 2.241 179.195 176.870 0.141 0.000 1.078 162 L CA 1.902 56.792 54.840 0.083 0.000 0.749 162 L CB -0.492 41.570 42.059 0.005 0.000 0.901 162 L HN 0.018 nan 8.230 nan 0.000 0.433 163 E N -0.760 119.494 120.200 0.091 0.000 2.085 163 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 163 E C 1.974 178.633 176.600 0.098 0.000 0.994 163 E CA 2.228 58.678 56.400 0.083 0.000 0.801 163 E CB -0.567 29.163 29.700 0.050 0.000 0.743 163 E HN 0.500 nan 8.360 nan 0.000 0.453 164 T N -0.387 114.226 114.554 0.097 0.000 2.746 164 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 164 T C 1.212 175.971 174.700 0.098 0.000 1.039 164 T CA 1.373 63.519 62.100 0.077 0.000 1.142 164 T CB -0.657 68.252 68.868 0.067 0.000 0.866 164 T HN 0.441 nan 8.240 nan 0.000 0.444 165 W N 2.224 123.521 121.300 -0.006 0.000 2.335 165 W HA -0.140 4.520 4.660 -0.000 0.000 0.311 165 W C 2.384 178.899 176.519 -0.006 0.000 1.213 165 W CA 0.928 58.270 57.345 -0.006 0.000 1.274 165 W CB 0.023 29.478 29.460 -0.008 0.000 1.148 165 W HN -0.052 nan 8.180 nan 0.000 0.498 166 R N 0.171 120.912 120.500 0.400 0.000 2.081 166 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 166 R C 2.202 178.530 176.300 0.046 0.000 1.131 166 R CA 1.589 57.851 56.100 0.271 0.000 0.960 166 R CB -1.674 28.759 30.300 0.223 0.000 0.856 166 R HN 0.340 nan 8.270 nan 0.000 0.436 167 A N 1.095 123.930 122.820 0.025 0.000 1.930 167 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 167 A C 2.171 179.705 177.584 -0.082 0.000 1.175 167 A CA 1.036 53.061 52.037 -0.019 0.000 0.627 167 A CB -0.439 18.558 19.000 -0.004 0.000 0.815 167 A HN 0.216 nan 8.150 nan 0.000 0.443 168 L N -0.088 121.048 121.223 -0.145 0.000 2.093 168 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 168 L C 2.491 179.194 176.870 -0.278 0.000 1.085 168 L CA 2.582 57.294 54.840 -0.213 0.000 0.755 168 L CB -0.776 41.116 42.059 -0.278 0.000 0.904 168 L HN 0.627 nan 8.230 nan 0.000 0.435 169 Q N -1.145 118.418 119.800 -0.395 0.000 2.030 169 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 169 Q C 1.906 177.802 176.000 -0.173 0.000 0.986 169 Q CA 2.686 58.267 55.803 -0.370 0.000 0.843 169 Q CB -0.250 28.245 28.738 -0.405 0.000 0.904 169 Q HN 0.530 nan 8.270 nan 0.000 0.420 170 T N 0.685 115.174 114.554 -0.108 0.000 2.684 170 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 170 T C 1.767 176.430 174.700 -0.061 0.000 1.036 170 T CA 1.423 63.488 62.100 -0.058 0.000 1.148 170 T CB -0.409 68.442 68.868 -0.028 0.000 0.863 170 T HN 0.501 nan 8.240 nan 0.000 0.436 171 A N 0.929 123.706 122.820 -0.073 0.000 2.014 171 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 171 A C 2.432 179.975 177.584 -0.068 0.000 1.163 171 A CA 1.345 53.345 52.037 -0.062 0.000 0.652 171 A CB -0.404 18.560 19.000 -0.060 0.000 0.808 171 A HN 0.429 nan 8.150 nan 0.000 0.449 172 S N -0.479 115.164 115.700 -0.094 0.000 2.562 172 S HA 0.110 4.580 4.470 -0.000 0.000 0.221 172 S C 0.531 175.088 174.600 -0.071 0.000 0.975 172 S CA -0.095 58.051 58.200 -0.090 0.000 0.918 172 S CB -0.135 62.990 63.200 -0.124 0.000 0.772 172 S HN 0.244 nan 8.310 nan 0.000 0.531 173 V N 4.493 124.368 119.914 -0.064 0.000 2.485 173 V HA 0.115 4.235 4.120 -0.000 0.000 0.287 173 V C -1.970 174.103 176.094 -0.036 0.000 1.022 173 V CA -1.504 60.768 62.300 -0.047 0.000 1.067 173 V CB -0.236 31.564 31.823 -0.038 0.000 0.967 173 V HN 0.197 nan 8.190 nan 0.000 0.479 174 P HA 0.137 nan 4.420 nan 0.000 0.268 174 P C 0.657 177.945 177.300 -0.021 0.000 1.208 174 P CA -0.157 62.928 63.100 -0.025 0.000 0.777 174 P CB 0.482 32.169 31.700 -0.023 0.000 0.875 175 N N -0.576 118.113 118.700 -0.018 0.000 2.415 175 N HA -0.004 4.736 4.740 -0.000 0.000 0.176 175 N C 0.245 175.748 175.510 -0.013 0.000 1.042 175 N CA 0.681 53.722 53.050 -0.015 0.000 0.902 175 N CB 0.102 38.581 38.487 -0.014 0.000 0.986 175 N HN 0.521 nan 8.380 nan 0.000 0.447 176 S N 0.377 116.069 115.700 -0.013 0.000 2.556 176 S HA 0.582 5.052 4.470 -0.000 0.000 0.271 176 S C -2.919 171.674 174.600 -0.011 0.000 1.135 176 S CA -1.139 57.055 58.200 -0.011 0.000 0.858 176 S CB 2.385 65.579 63.200 -0.009 0.000 1.114 176 S HN -0.095 nan 8.310 nan 0.000 0.468 177 P HA 0.436 nan 4.420 nan 0.000 0.274 177 P C -0.636 176.659 177.300 -0.009 0.000 1.231 177 P CA -0.484 62.610 63.100 -0.009 0.000 0.790 177 P CB 0.403 32.098 31.700 -0.008 0.000 0.951 178 I N 0.000 120.565 120.570 -0.009 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 178 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494