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 3bwu_1_F DATA FIRST_RESID 13 DATA SEQUENCE DNGcSVAAES TNFXXXXXXX XXXXXXXIGA TTPVVPFRIL LSPcGNAVSA DATA SEQUENCE VKVGFTGVAD SHNANLLALE NTVSAASGLG IQLLNEQQNQ IPLNAPSSAL DATA SEQUENCE SWTTLTPGKP NTLNFYARLM ATQVPVTAGH INATATFTLE YQ 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.265 176.300 -0.058 0.000 2.045 13 D CA 0.000 53.979 54.000 -0.036 0.000 0.868 13 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 14 N N 0.522 119.193 118.700 -0.047 0.000 2.441 14 N HA 0.377 5.118 4.740 0.001 0.000 0.251 14 N C 0.657 176.114 175.510 -0.089 0.000 1.242 14 N CA 0.593 53.605 53.050 -0.063 0.000 0.898 14 N CB 0.947 39.415 38.487 -0.030 0.000 1.100 14 N HN 0.475 nan 8.380 nan 0.000 0.443 15 G N 0.411 109.112 108.800 -0.164 0.000 2.735 15 G HA2 0.217 4.177 3.960 0.001 0.000 0.192 15 G HA3 0.217 4.177 3.960 0.001 0.000 0.192 15 G C -0.482 174.442 174.900 0.040 0.000 1.547 15 G CA -0.129 44.847 45.100 -0.207 0.000 1.080 15 G HN 0.597 nan 8.290 nan 0.000 0.569 16 c N -0.843 117.872 118.600 0.192 0.000 2.411 16 c HA 0.689 5.259 4.570 0.001 0.000 0.330 16 c C 0.761 174.939 174.090 0.146 0.000 1.224 16 c CA -0.612 55.827 56.329 0.183 0.000 1.770 16 c CB 1.001 43.651 42.510 0.235 0.000 2.297 16 c HN 0.605 nan 8.230 nan 0.000 0.507 17 S N 1.484 117.241 115.700 0.096 0.000 2.528 17 S HA 0.504 4.975 4.470 0.001 0.000 0.277 17 S C -0.500 174.156 174.600 0.092 0.000 1.297 17 S CA -0.264 57.984 58.200 0.081 0.000 1.052 17 S CB 0.256 63.488 63.200 0.053 0.000 0.917 17 S HN 0.541 nan 8.310 nan 0.000 0.492 18 V N 4.216 124.188 119.914 0.096 0.000 2.417 18 V HA 0.751 4.872 4.120 0.001 0.000 0.291 18 V C 0.136 176.272 176.094 0.069 0.000 1.024 18 V CA -0.741 61.619 62.300 0.099 0.000 0.861 18 V CB 1.145 33.052 31.823 0.140 0.000 0.985 18 V HN 0.993 nan 8.190 nan 0.000 0.436 19 A N 4.089 126.942 122.820 0.054 0.000 2.310 19 A HA 0.874 5.194 4.320 0.001 0.000 0.304 19 A C 0.039 177.641 177.584 0.031 0.000 1.231 19 A CA -0.346 51.713 52.037 0.038 0.000 0.799 19 A CB 0.966 19.985 19.000 0.032 0.000 1.162 19 A HN 1.205 nan 8.150 nan 0.000 0.486 20 A N 2.201 125.035 122.820 0.022 0.000 2.309 20 A HA 0.618 4.938 4.320 0.001 0.000 0.298 20 A C 0.097 177.692 177.584 0.018 0.000 1.165 20 A CA -0.415 51.631 52.037 0.014 0.000 0.821 20 A CB 0.379 19.368 19.000 -0.017 0.000 1.102 20 A HN 0.823 nan 8.150 nan 0.000 0.500 21 E N 1.762 121.998 120.200 0.061 0.000 2.283 21 E HA 0.396 4.746 4.350 0.001 0.000 0.278 21 E C -0.248 176.311 176.600 -0.068 0.000 1.027 21 E CA -0.279 56.142 56.400 0.036 0.000 0.843 21 E CB 0.741 30.506 29.700 0.108 0.000 1.062 21 E HN 0.673 nan 8.360 nan 0.000 0.401 22 S N 1.681 117.319 115.700 -0.103 0.000 2.645 22 S HA 0.281 4.752 4.470 0.001 0.000 0.266 22 S C -0.379 174.079 174.600 -0.237 0.000 1.258 22 S CA -0.532 57.556 58.200 -0.188 0.000 0.990 22 S CB 1.518 64.647 63.200 -0.118 0.000 0.967 22 S HN 0.496 nan 8.310 nan 0.000 0.556 23 T N 2.393 116.741 114.554 -0.343 0.000 2.807 23 T HA 0.350 4.700 4.350 0.001 0.000 0.279 23 T C -0.354 174.070 174.700 -0.460 0.000 0.993 23 T CA -0.690 61.147 62.100 -0.437 0.000 0.970 23 T CB 0.758 69.227 68.868 -0.665 0.000 0.950 23 T HN 0.517 nan 8.240 nan 0.000 0.441 24 N N 2.400 120.878 118.700 -0.370 0.000 2.443 24 N HA 0.537 5.277 4.740 0.001 0.000 0.295 24 N C -1.161 174.184 175.510 -0.275 0.000 1.076 24 N CA -0.268 52.646 53.050 -0.226 0.000 0.919 24 N CB 1.143 39.574 38.487 -0.093 0.000 1.176 24 N HN 0.420 nan 8.380 nan 0.000 0.487 41 G N 3.677 112.458 108.800 -0.031 0.000 2.232 41 G HA2 -0.168 3.792 3.960 0.001 0.000 0.226 41 G HA3 -0.168 3.792 3.960 0.001 0.000 0.226 41 G C 0.503 175.390 174.900 -0.021 0.000 0.996 41 G CA 0.020 45.108 45.100 -0.021 0.000 0.626 41 G HN 1.033 nan 8.290 nan 0.000 0.509 42 A N 1.009 123.814 122.820 -0.025 0.000 2.488 42 A HA 0.627 4.948 4.320 0.001 0.000 0.249 42 A C 0.844 178.415 177.584 -0.023 0.000 1.083 42 A CA 1.575 53.599 52.037 -0.023 0.000 0.768 42 A CB 0.083 19.068 19.000 -0.025 0.000 1.017 42 A HN 1.783 nan 8.150 nan 0.000 0.496 43 T N -0.256 114.288 114.554 -0.016 0.000 2.924 43 T HA 0.728 5.078 4.350 0.001 0.000 0.291 43 T C 0.154 174.852 174.700 -0.003 0.000 1.045 43 T CA -0.060 62.033 62.100 -0.011 0.000 1.015 43 T CB 1.298 70.162 68.868 -0.006 0.000 1.103 43 T HN 0.991 nan 8.240 nan 0.000 0.496 44 T N -0.493 114.068 114.554 0.011 0.000 2.881 44 T HA 0.610 4.960 4.350 0.001 0.000 0.278 44 T C -2.715 172.010 174.700 0.041 0.000 0.982 44 T CA -1.788 60.331 62.100 0.031 0.000 0.989 44 T CB -0.068 68.833 68.868 0.055 0.000 1.058 44 T HN 0.449 nan 8.240 nan 0.000 0.529 45 P HA 0.235 nan 4.420 nan 0.000 0.268 45 P C 0.093 177.429 177.300 0.059 0.000 1.205 45 P CA -0.655 62.463 63.100 0.030 0.000 0.771 45 P CB 0.174 31.892 31.700 0.029 0.000 0.858 46 V N 1.602 121.522 119.914 0.011 0.000 2.788 46 V HA 0.127 4.248 4.120 0.001 0.000 0.307 46 V C -0.117 176.071 176.094 0.158 0.000 1.069 46 V CA -0.038 62.291 62.300 0.049 0.000 1.173 46 V CB 0.179 31.865 31.823 -0.229 0.000 0.925 46 V HN 0.197 nan 8.190 nan 0.000 0.492 47 V N 6.532 126.598 119.914 0.254 0.000 2.409 47 V HA 0.476 4.596 4.120 0.001 0.000 0.291 47 V C -2.242 174.032 176.094 0.301 0.000 1.020 47 V CA -1.651 60.774 62.300 0.208 0.000 0.848 47 V CB 1.575 33.426 31.823 0.047 0.000 0.990 47 V HN 0.914 nan 8.190 nan 0.000 0.430 48 P HA 0.496 nan 4.420 nan 0.000 0.278 48 P C -1.063 176.272 177.300 0.058 0.000 1.238 48 P CA -0.170 62.904 63.100 -0.042 0.000 0.794 48 P CB 0.608 32.241 31.700 -0.113 0.000 0.955 49 F N -0.338 119.538 119.950 -0.124 0.000 2.631 49 F HA 0.766 5.293 4.527 0.001 0.000 0.308 49 F C -0.708 175.083 175.800 -0.014 0.000 1.097 49 F CA -1.448 56.514 58.000 -0.063 0.000 0.952 49 F CB 1.699 40.668 39.000 -0.053 0.000 1.307 49 F HN 0.312 nan 8.300 nan 0.000 0.450 50 R N 2.571 123.145 120.500 0.123 0.000 2.832 50 R HA 0.862 5.202 4.340 0.001 0.000 0.271 50 R C -1.792 174.606 176.300 0.163 0.000 0.996 50 R CA -0.936 55.186 56.100 0.037 0.000 0.977 50 R CB 2.264 32.548 30.300 -0.027 0.000 1.168 50 R HN 0.852 nan 8.270 nan 0.000 0.482 51 I N 3.045 123.678 120.570 0.105 0.000 2.411 51 I HA 0.236 4.407 4.170 0.001 0.000 0.284 51 I C -1.073 175.061 176.117 0.028 0.000 1.012 51 I CA -1.195 60.120 61.300 0.026 0.000 1.119 51 I CB 1.845 39.729 38.000 -0.194 0.000 1.261 51 I HN 0.474 nan 8.210 nan 0.000 0.448 52 L N 8.220 129.463 121.223 0.033 0.000 2.257 52 L HA 0.449 4.789 4.340 0.001 0.000 0.290 52 L C -0.951 175.952 176.870 0.056 0.000 1.044 52 L CA -0.297 54.564 54.840 0.034 0.000 0.810 52 L CB 0.944 43.019 42.059 0.026 0.000 1.193 52 L HN 0.372 nan 8.230 nan 0.000 0.425 53 L N 5.141 126.403 121.223 0.066 0.000 2.270 53 L HA 0.638 4.978 4.340 0.001 0.000 0.286 53 L C -0.022 176.890 176.870 0.069 0.000 1.059 53 L CA 0.269 55.161 54.840 0.088 0.000 0.839 53 L CB 0.476 42.598 42.059 0.106 0.000 1.221 53 L HN 0.717 nan 8.230 nan 0.000 0.431 54 S N 4.094 119.833 115.700 0.064 0.000 2.586 54 S HA 0.639 5.110 4.470 0.001 0.000 0.296 54 S C -2.805 171.821 174.600 0.043 0.000 1.120 54 S CA -0.827 57.402 58.200 0.048 0.000 0.927 54 S CB 1.225 64.446 63.200 0.035 0.000 1.114 54 S HN 0.267 nan 8.310 nan 0.000 0.453 55 P HA 0.534 nan 4.420 nan 0.000 0.274 55 P C -0.842 176.490 177.300 0.053 0.000 1.256 55 P CA -0.503 62.620 63.100 0.038 0.000 0.795 55 P CB 0.362 32.079 31.700 0.028 0.000 1.038 56 c N -0.135 118.497 118.600 0.053 0.000 2.563 56 c HA 0.679 5.250 4.570 0.001 0.000 0.314 56 c C 0.971 175.091 174.090 0.050 0.000 1.199 56 c CA -0.417 55.955 56.329 0.070 0.000 1.564 56 c CB 1.240 43.802 42.510 0.086 0.000 2.173 56 c HN 0.773 nan 8.230 nan 0.000 0.485 57 G N 2.025 110.852 108.800 0.045 0.000 2.559 57 G HA2 0.063 4.024 3.960 0.001 0.000 0.235 57 G HA3 0.063 4.024 3.960 0.001 0.000 0.235 57 G C 0.691 175.608 174.900 0.028 0.000 1.266 57 G CA 0.048 45.162 45.100 0.024 0.000 0.847 57 G HN 0.839 nan 8.290 nan 0.000 0.583 58 N N 0.602 119.312 118.700 0.017 0.000 2.364 58 N HA -0.078 4.663 4.740 0.001 0.000 0.183 58 N C 1.869 177.389 175.510 0.016 0.000 1.022 58 N CA 1.138 54.197 53.050 0.015 0.000 0.883 58 N CB 0.091 38.583 38.487 0.008 0.000 0.965 58 N HN 0.550 nan 8.380 nan 0.000 0.438 59 A N -0.121 122.710 122.820 0.017 0.000 2.430 59 A HA 0.220 4.540 4.320 0.001 0.000 0.243 59 A C 0.648 178.252 177.584 0.034 0.000 1.254 59 A CA -0.390 51.657 52.037 0.016 0.000 0.914 59 A CB -0.223 18.780 19.000 0.005 0.000 0.998 59 A HN 0.049 nan 8.150 nan 0.000 0.515 60 V N -0.901 119.050 119.914 0.060 0.000 2.999 60 V HA 0.473 4.593 4.120 0.001 0.000 0.307 60 V C 0.766 176.900 176.094 0.067 0.000 1.084 60 V CA 0.735 63.100 62.300 0.107 0.000 1.155 60 V CB 1.071 32.994 31.823 0.165 0.000 0.975 60 V HN 0.602 nan 8.190 nan 0.000 0.490 61 S N 1.996 117.734 115.700 0.064 0.000 3.472 61 S HA 0.761 5.232 4.470 0.001 0.000 0.247 61 S C 0.527 175.133 174.600 0.010 0.000 1.084 61 S CA 0.293 58.498 58.200 0.009 0.000 0.795 61 S CB 0.312 63.486 63.200 -0.044 0.000 0.892 61 S HN 2.109 nan 8.310 nan 0.000 0.513 62 A N 0.984 123.816 122.820 0.021 0.000 2.606 62 A HA 0.784 5.105 4.320 0.001 0.000 0.293 62 A C -1.183 176.538 177.584 0.227 0.000 1.082 62 A CA -0.357 51.740 52.037 0.099 0.000 0.685 62 A CB 1.599 20.609 19.000 0.016 0.000 1.284 62 A HN 1.306 nan 8.150 nan 0.000 0.408 63 V N -1.584 118.503 119.914 0.289 0.000 2.925 63 V HA 0.680 4.801 4.120 0.001 0.000 0.311 63 V C -0.718 175.407 176.094 0.051 0.000 1.104 63 V CA -1.067 61.317 62.300 0.140 0.000 0.954 63 V CB 1.765 33.459 31.823 -0.215 0.000 1.022 63 V HN 0.795 nan 8.190 nan 0.000 0.427 64 K N 2.444 122.650 120.400 -0.324 0.000 2.234 64 K HA 0.691 5.012 4.320 0.001 0.000 0.277 64 K C -0.540 175.822 176.600 -0.397 0.000 1.038 64 K CA -0.486 55.467 56.287 -0.557 0.000 0.888 64 K CB 1.812 33.779 32.500 -0.888 0.000 1.091 64 K HN 0.926 nan 8.250 nan 0.000 0.467 65 V N -0.545 119.179 119.914 -0.317 0.000 2.715 65 V HA 0.962 5.083 4.120 0.001 0.000 0.310 65 V C -0.057 175.813 176.094 -0.373 0.000 1.054 65 V CA -0.521 61.508 62.300 -0.451 0.000 0.928 65 V CB 1.673 33.325 31.823 -0.285 0.000 1.007 65 V HN 0.823 nan 8.190 nan 0.000 0.437 66 G N 2.206 110.644 108.800 -0.604 0.000 2.660 66 G HA2 0.703 4.663 3.960 0.001 0.000 0.290 66 G HA3 0.703 4.663 3.960 0.001 0.000 0.290 66 G C -2.027 172.613 174.900 -0.434 0.000 1.432 66 G CA -0.746 44.168 45.100 -0.311 0.000 0.807 66 G HN 0.661 nan 8.290 nan 0.000 0.485 67 F N 0.849 120.785 119.950 -0.025 0.000 2.495 67 F HA 0.682 5.210 4.527 0.001 0.000 0.327 67 F C 0.767 176.565 175.800 -0.003 0.000 1.103 67 F CA -0.478 57.538 58.000 0.025 0.000 0.949 67 F CB 2.913 41.952 39.000 0.066 0.000 1.142 67 F HN 0.554 nan 8.300 nan 0.000 0.457 68 T N -0.259 114.388 114.554 0.154 0.000 2.907 68 T HA 0.976 5.327 4.350 0.001 0.000 0.292 68 T C -0.323 174.434 174.700 0.095 0.000 1.043 68 T CA -0.810 61.343 62.100 0.088 0.000 1.003 68 T CB 1.990 70.873 68.868 0.024 0.000 1.084 68 T HN 1.068 nan 8.240 nan 0.000 0.483 69 G N -0.024 108.814 108.800 0.063 0.000 2.320 69 G HA2 0.446 4.407 3.960 0.001 0.000 0.296 69 G HA3 0.446 4.407 3.960 0.001 0.000 0.296 69 G C -1.569 173.350 174.900 0.031 0.000 1.306 69 G CA -0.637 44.493 45.100 0.050 0.000 0.836 69 G HN 0.911 nan 8.290 nan 0.000 0.517 70 V N 1.369 121.296 119.914 0.022 0.000 2.439 70 V HA 0.512 4.632 4.120 0.001 0.000 0.271 70 V C 1.158 177.257 176.094 0.009 0.000 1.040 70 V CA 0.257 62.564 62.300 0.011 0.000 1.002 70 V CB 0.529 32.355 31.823 0.005 0.000 1.000 70 V HN 1.314 nan 8.190 nan 0.000 0.477 71 A N 4.449 127.273 122.820 0.006 0.000 2.388 71 A HA 0.227 4.547 4.320 0.001 0.000 0.257 71 A C 0.445 178.027 177.584 -0.003 0.000 1.095 71 A CA -0.376 51.664 52.037 0.005 0.000 0.791 71 A CB 0.165 19.168 19.000 0.005 0.000 1.029 71 A HN 0.893 nan 8.150 nan 0.000 0.489 72 D N 1.879 122.282 120.400 0.006 0.000 2.443 72 D HA -0.013 4.627 4.640 0.001 0.000 0.239 72 D C 1.470 177.755 176.300 -0.025 0.000 1.136 72 D CA 0.782 54.790 54.000 0.013 0.000 0.879 72 D CB 0.849 41.682 40.800 0.054 0.000 1.195 72 D HN 0.575 nan 8.370 nan 0.000 0.443 73 S N 3.079 118.714 115.700 -0.109 0.000 2.419 73 S HA -0.206 4.264 4.470 0.001 0.000 0.233 73 S C 1.389 175.826 174.600 -0.272 0.000 1.016 73 S CA 1.038 59.101 58.200 -0.229 0.000 0.974 73 S CB -0.374 62.622 63.200 -0.341 0.000 0.786 73 S HN 0.652 nan 8.310 nan 0.000 0.492 74 H N 0.762 119.827 119.070 -0.010 0.000 2.525 74 H HA 0.396 4.952 4.556 0.001 0.000 0.275 74 H C 0.492 175.815 175.328 -0.008 0.000 0.984 74 H CA 0.617 56.660 56.048 -0.009 0.000 1.264 74 H CB 0.142 29.896 29.762 -0.012 0.000 1.432 74 H HN 0.324 nan 8.280 nan 0.000 0.549 75 N N -0.094 118.662 118.700 0.094 0.000 2.549 75 N HA 0.222 4.962 4.740 0.001 0.000 0.290 75 N C 0.156 175.683 175.510 0.029 0.000 1.122 75 N CA 0.110 53.193 53.050 0.054 0.000 0.885 75 N CB 1.444 39.962 38.487 0.052 0.000 1.455 75 N HN 0.165 nan 8.380 nan 0.000 0.521 76 A N 3.077 125.908 122.820 0.018 0.000 2.070 76 A HA -0.075 4.246 4.320 0.001 0.000 0.220 76 A C 1.292 178.887 177.584 0.018 0.000 1.159 76 A CA 1.077 53.121 52.037 0.012 0.000 0.656 76 A CB -0.079 18.926 19.000 0.009 0.000 0.800 76 A HN 0.680 nan 8.150 nan 0.000 0.453 77 N N -0.455 118.258 118.700 0.021 0.000 2.280 77 N HA 0.206 4.947 4.740 0.001 0.000 0.192 77 N C -0.301 175.221 175.510 0.019 0.000 1.109 77 N CA 0.211 53.275 53.050 0.024 0.000 0.855 77 N CB 0.198 38.700 38.487 0.026 0.000 0.974 77 N HN 0.409 nan 8.380 nan 0.000 0.482 78 L N 1.117 122.350 121.223 0.017 0.000 2.322 78 L HA 0.354 4.694 4.340 0.001 0.000 0.279 78 L C -0.136 176.738 176.870 0.006 0.000 1.036 78 L CA -1.007 53.838 54.840 0.009 0.000 0.807 78 L CB 1.672 43.737 42.059 0.009 0.000 1.226 78 L HN -0.111 nan 8.230 nan 0.000 0.433 79 L N 3.107 124.327 121.223 -0.004 0.000 2.360 79 L HA 0.405 4.745 4.340 0.001 0.000 0.276 79 L C 0.406 177.269 176.870 -0.011 0.000 1.121 79 L CA 0.229 55.067 54.840 -0.003 0.000 0.845 79 L CB 1.045 43.100 42.059 -0.006 0.000 1.143 79 L HN 0.695 nan 8.230 nan 0.000 0.452 80 A N 6.109 128.927 122.820 -0.002 0.000 2.425 80 A HA 0.416 4.736 4.320 0.001 0.000 0.249 80 A C -0.129 177.448 177.584 -0.013 0.000 1.084 80 A CA -0.464 51.571 52.037 -0.003 0.000 0.781 80 A CB -0.076 18.924 19.000 0.001 0.000 1.019 80 A HN 0.780 nan 8.150 nan 0.000 0.490 81 L N 1.611 122.823 121.223 -0.019 0.000 2.436 81 L HA 0.185 4.526 4.340 0.001 0.000 0.265 81 L C 0.722 177.589 176.870 -0.005 0.000 1.168 81 L CA -0.300 54.526 54.840 -0.023 0.000 0.815 81 L CB 0.516 42.553 42.059 -0.036 0.000 1.109 81 L HN 0.758 nan 8.230 nan 0.000 0.462 82 E N 0.786 120.987 120.200 0.001 0.000 2.414 82 E HA 0.042 4.393 4.350 0.001 0.000 0.263 82 E C 0.165 176.770 176.600 0.009 0.000 1.000 82 E CA 0.044 56.447 56.400 0.005 0.000 0.914 82 E CB 0.321 30.024 29.700 0.006 0.000 0.948 82 E HN 0.710 nan 8.360 nan 0.000 0.444 83 N N 1.910 120.615 118.700 0.008 0.000 2.485 83 N HA 0.290 5.030 4.740 0.001 0.000 0.243 83 N C -0.327 175.189 175.510 0.010 0.000 0.987 83 N CA -0.385 52.671 53.050 0.011 0.000 0.940 83 N CB 1.240 39.733 38.487 0.009 0.000 1.122 83 N HN 0.482 nan 8.380 nan 0.000 0.509 84 T N -3.160 111.404 114.554 0.016 0.000 2.742 84 T HA 0.430 4.780 4.350 0.001 0.000 0.282 84 T C 1.065 175.779 174.700 0.024 0.000 1.025 84 T CA 0.291 62.400 62.100 0.014 0.000 1.020 84 T CB 0.696 69.566 68.868 0.004 0.000 1.317 84 T HN 0.634 nan 8.240 nan 0.000 0.538 85 V N 0.780 120.706 119.914 0.021 0.000 2.469 85 V HA -0.025 4.096 4.120 0.001 0.000 0.251 85 V C 1.707 177.830 176.094 0.048 0.000 1.064 85 V CA 2.517 64.833 62.300 0.027 0.000 1.066 85 V CB -0.845 30.990 31.823 0.020 0.000 0.667 85 V HN 0.923 nan 8.190 nan 0.000 0.461 86 S N 0.194 115.942 115.700 0.080 0.000 2.568 86 S HA 0.583 5.054 4.470 0.001 0.000 0.232 86 S C 0.559 175.273 174.600 0.190 0.000 0.975 86 S CA 0.232 58.527 58.200 0.158 0.000 0.949 86 S CB 0.355 63.720 63.200 0.276 0.000 0.829 86 S HN 0.765 nan 8.310 nan 0.000 0.479 87 A N 1.667 124.553 122.820 0.109 0.000 2.332 87 A HA 0.783 5.104 4.320 0.001 0.000 0.258 87 A C 0.600 178.208 177.584 0.039 0.000 1.087 87 A CA -0.304 51.785 52.037 0.086 0.000 0.802 87 A CB 0.106 19.137 19.000 0.051 0.000 1.042 87 A HN 0.473 nan 8.150 nan 0.000 0.489 88 A N 0.737 123.568 122.820 0.018 0.000 2.272 88 A HA 0.718 5.038 4.320 0.001 0.000 0.275 88 A C 0.557 178.134 177.584 -0.012 0.000 1.096 88 A CA 0.320 52.349 52.037 -0.013 0.000 0.822 88 A CB 0.115 19.094 19.000 -0.034 0.000 1.088 88 A HN 2.215 nan 8.150 nan 0.000 0.495 89 S N -2.020 113.667 115.700 -0.022 0.000 2.596 89 S HA 0.673 5.143 4.470 0.001 0.000 0.270 89 S C 0.306 174.881 174.600 -0.041 0.000 1.155 89 S CA 0.187 58.377 58.200 -0.018 0.000 0.827 89 S CB 1.038 64.239 63.200 0.001 0.000 1.130 89 S HN 2.630 nan 8.310 nan 0.000 0.467 90 G N -0.147 108.621 108.800 -0.054 0.000 2.157 90 G HA2 -0.165 3.796 3.960 0.001 0.000 0.248 90 G HA3 -0.165 3.796 3.960 0.001 0.000 0.248 90 G C -0.385 174.454 174.900 -0.103 0.000 0.979 90 G CA 0.366 45.400 45.100 -0.110 0.000 0.650 90 G HN 0.920 nan 8.290 nan 0.000 0.529 91 L N -0.258 120.921 121.223 -0.072 0.000 2.401 91 L HA 0.797 5.138 4.340 0.001 0.000 0.266 91 L C 0.577 177.408 176.870 -0.065 0.000 0.991 91 L CA -0.509 54.284 54.840 -0.079 0.000 0.818 91 L CB 2.281 44.282 42.059 -0.097 0.000 1.321 91 L HN 0.260 nan 8.230 nan 0.000 0.413 92 G N 1.850 110.608 108.800 -0.071 0.000 2.658 92 G HA2 0.736 4.697 3.960 0.001 0.000 0.292 92 G HA3 0.736 4.697 3.960 0.001 0.000 0.292 92 G C -1.321 173.513 174.900 -0.109 0.000 1.320 92 G CA -0.603 44.458 45.100 -0.066 0.000 0.933 92 G HN 0.392 nan 8.290 nan 0.000 0.476 93 I N 0.632 121.138 120.570 -0.107 0.000 2.336 93 I HA 0.282 4.453 4.170 0.001 0.000 0.292 93 I C 0.241 176.341 176.117 -0.029 0.000 0.991 93 I CA -0.358 60.876 61.300 -0.111 0.000 1.227 93 I CB 1.817 39.749 38.000 -0.114 0.000 1.366 93 I HN 0.356 nan 8.210 nan 0.000 0.466 94 Q N 6.618 126.420 119.800 0.004 0.000 2.256 94 Q HA 0.587 4.928 4.340 0.001 0.000 0.257 94 Q C -1.488 174.547 176.000 0.059 0.000 0.936 94 Q CA -0.700 55.119 55.803 0.026 0.000 0.903 94 Q CB 1.541 30.297 28.738 0.030 0.000 1.263 94 Q HN 0.586 nan 8.270 nan 0.000 0.440 95 L N 4.215 125.447 121.223 0.016 0.000 2.317 95 L HA 0.529 4.869 4.340 0.001 0.000 0.281 95 L C -0.889 176.020 176.870 0.065 0.000 1.024 95 L CA -0.924 53.916 54.840 0.001 0.000 0.810 95 L CB 1.238 43.133 42.059 -0.274 0.000 1.240 95 L HN 0.464 nan 8.230 nan 0.000 0.427 96 L N 1.963 123.280 121.223 0.157 0.000 2.354 96 L HA 0.484 4.825 4.340 0.001 0.000 0.264 96 L C -0.174 176.857 176.870 0.269 0.000 1.008 96 L CA -0.824 54.134 54.840 0.196 0.000 0.819 96 L CB 1.553 43.731 42.059 0.200 0.000 1.339 96 L HN 0.629 nan 8.230 nan 0.000 0.420 97 N N -0.039 118.795 118.700 0.222 0.000 2.366 97 N HA 0.020 4.761 4.740 0.001 0.000 0.277 97 N C 0.615 176.158 175.510 0.055 0.000 1.275 97 N CA -0.351 52.779 53.050 0.134 0.000 0.964 97 N CB 0.470 39.021 38.487 0.107 0.000 1.167 97 N HN 0.685 nan 8.380 nan 0.000 0.568 98 E N -1.231 118.901 120.200 -0.113 0.000 2.204 98 E HA -0.185 4.165 4.350 0.001 0.000 0.195 98 E C 0.904 177.566 176.600 0.105 0.000 0.990 98 E CA 0.877 57.232 56.400 -0.076 0.000 0.821 98 E CB 0.001 29.590 29.700 -0.185 0.000 0.750 98 E HN 0.581 nan 8.360 nan 0.000 0.477 99 Q N -0.277 119.563 119.800 0.066 0.000 2.365 99 Q HA 0.010 4.351 4.340 0.001 0.000 0.203 99 Q C -0.209 175.828 176.000 0.062 0.000 0.929 99 Q CA 0.085 55.924 55.803 0.059 0.000 0.948 99 Q CB 0.448 29.204 28.738 0.031 0.000 1.043 99 Q HN 0.291 nan 8.270 nan 0.000 0.505 100 Q N -0.424 119.445 119.800 0.115 0.000 2.494 100 Q HA -0.221 4.120 4.340 0.001 0.000 0.266 100 Q C -0.955 175.069 176.000 0.040 0.000 1.053 100 Q CA 0.451 56.285 55.803 0.052 0.000 1.029 100 Q CB -1.966 26.710 28.738 -0.103 0.000 1.423 100 Q HN 0.500 nan 8.270 nan 0.000 0.516 101 N N 0.954 119.692 118.700 0.063 0.000 2.498 101 N HA 0.206 4.947 4.740 0.001 0.000 0.287 101 N C -0.219 175.336 175.510 0.076 0.000 1.097 101 N CA -0.467 52.616 53.050 0.055 0.000 0.973 101 N CB 0.812 39.329 38.487 0.051 0.000 1.153 101 N HN 0.152 nan 8.380 nan 0.000 0.472 102 Q N 2.118 121.954 119.800 0.060 0.000 2.300 102 Q HA 0.083 4.424 4.340 0.001 0.000 0.280 102 Q C -0.793 175.256 176.000 0.083 0.000 1.033 102 Q CA 0.151 55.992 55.803 0.065 0.000 0.903 102 Q CB 0.522 29.287 28.738 0.045 0.000 1.195 102 Q HN 0.513 nan 8.270 nan 0.000 0.386 103 I N 7.030 127.658 120.570 0.097 0.000 2.365 103 I HA 0.228 4.399 4.170 0.001 0.000 0.291 103 I C -2.007 174.168 176.117 0.097 0.000 1.004 103 I CA -2.467 58.910 61.300 0.128 0.000 1.311 103 I CB 1.300 39.410 38.000 0.183 0.000 1.401 103 I HN 0.572 nan 8.210 nan 0.000 0.491 104 P HA 0.127 nan 4.420 nan 0.000 0.276 104 P C -0.533 176.818 177.300 0.085 0.000 1.264 104 P CA -0.457 62.685 63.100 0.070 0.000 0.769 104 P CB 0.523 32.255 31.700 0.053 0.000 0.840 105 L N 4.649 125.914 121.223 0.071 0.000 2.453 105 L HA 0.156 4.496 4.340 0.001 0.000 0.272 105 L C 0.811 177.717 176.870 0.060 0.000 1.182 105 L CA 0.760 55.648 54.840 0.081 0.000 0.858 105 L CB -0.682 41.411 42.059 0.057 0.000 1.120 105 L HN 0.417 nan 8.230 nan 0.000 0.474 106 N N 1.938 120.676 118.700 0.062 0.000 2.741 106 N HA -0.204 4.537 4.740 0.001 0.000 0.250 106 N C -0.089 175.429 175.510 0.012 0.000 1.115 106 N CA 1.016 54.083 53.050 0.029 0.000 0.724 106 N CB -1.523 36.977 38.487 0.021 0.000 1.090 106 N HN 0.805 nan 8.380 nan 0.000 0.558 107 A N 0.930 123.759 122.820 0.016 0.000 2.511 107 A HA 0.365 4.685 4.320 0.001 0.000 0.242 107 A C -1.203 176.364 177.584 -0.029 0.000 1.069 107 A CA -0.538 51.497 52.037 -0.002 0.000 0.763 107 A CB 0.132 19.134 19.000 0.003 0.000 1.001 107 A HN 0.123 nan 8.150 nan 0.000 0.498 108 P HA 0.147 nan 4.420 nan 0.000 0.272 108 P C 0.692 177.950 177.300 -0.071 0.000 1.223 108 P CA -0.239 62.834 63.100 -0.044 0.000 0.784 108 P CB 0.905 32.587 31.700 -0.031 0.000 0.923 109 S N 1.288 116.936 115.700 -0.087 0.000 2.387 109 S HA -0.178 4.293 4.470 0.001 0.000 0.230 109 S C 1.931 176.455 174.600 -0.127 0.000 1.035 109 S CA 2.010 60.131 58.200 -0.132 0.000 1.014 109 S CB -0.918 62.210 63.200 -0.120 0.000 0.836 109 S HN 0.758 nan 8.310 nan 0.000 0.466 110 S N 1.771 117.426 115.700 -0.075 0.000 2.442 110 S HA 0.073 4.543 4.470 0.001 0.000 0.236 110 S C 1.691 176.258 174.600 -0.056 0.000 1.007 110 S CA 0.730 58.899 58.200 -0.052 0.000 0.965 110 S CB -0.359 62.826 63.200 -0.024 0.000 0.773 110 S HN 0.553 nan 8.310 nan 0.000 0.504 111 A N 0.556 123.339 122.820 -0.062 0.000 2.238 111 A HA 0.520 4.840 4.320 0.001 0.000 0.210 111 A C 0.736 178.278 177.584 -0.069 0.000 1.179 111 A CA -0.250 51.758 52.037 -0.048 0.000 0.827 111 A CB -0.158 18.825 19.000 -0.029 0.000 0.856 111 A HN 0.505 nan 8.150 nan 0.000 0.488 112 L N 1.461 122.607 121.223 -0.127 0.000 2.334 112 L HA 0.348 4.689 4.340 0.001 0.000 0.277 112 L C 0.592 177.322 176.870 -0.234 0.000 1.075 112 L CA -0.609 54.127 54.840 -0.173 0.000 0.804 112 L CB 1.694 43.606 42.059 -0.244 0.000 1.174 112 L HN 0.339 nan 8.230 nan 0.000 0.438 113 S N 0.381 115.980 115.700 -0.168 0.000 2.693 113 S HA 0.444 4.914 4.470 0.001 0.000 0.276 113 S C -0.946 173.520 174.600 -0.223 0.000 1.192 113 S CA -0.826 57.294 58.200 -0.135 0.000 0.994 113 S CB 0.742 63.940 63.200 -0.005 0.000 1.012 113 S HN 0.395 nan 8.310 nan 0.000 0.550 114 W N 0.732 122.030 121.300 -0.003 0.000 2.316 114 W HA 0.389 5.050 4.660 0.001 0.000 0.311 114 W C 0.154 176.669 176.519 -0.007 0.000 1.217 114 W CA -0.328 57.010 57.345 -0.012 0.000 1.199 114 W CB 0.917 30.370 29.460 -0.011 0.000 1.202 114 W HN 0.493 nan 8.180 nan 0.000 0.528 115 T N 2.581 117.273 114.554 0.229 0.000 2.733 115 T HA 0.207 4.558 4.350 0.001 0.000 0.294 115 T C 0.316 175.107 174.700 0.152 0.000 0.956 115 T CA -0.624 61.562 62.100 0.144 0.000 0.987 115 T CB 0.269 69.193 68.868 0.093 0.000 0.920 115 T HN 0.401 nan 8.240 nan 0.000 0.470 116 T N 2.838 117.457 114.554 0.107 0.000 2.919 116 T HA 0.559 4.910 4.350 0.001 0.000 0.302 116 T C -0.032 174.700 174.700 0.054 0.000 1.031 116 T CA -0.752 61.391 62.100 0.072 0.000 1.127 116 T CB 0.247 69.141 68.868 0.044 0.000 0.952 116 T HN 0.370 nan 8.240 nan 0.000 0.540 117 L N 2.167 123.419 121.223 0.047 0.000 2.342 117 L HA 0.413 4.754 4.340 0.001 0.000 0.271 117 L C 0.459 177.349 176.870 0.033 0.000 1.008 117 L CA -1.136 53.730 54.840 0.044 0.000 0.818 117 L CB 2.122 44.218 42.059 0.061 0.000 1.296 117 L HN 0.725 nan 8.230 nan 0.000 0.427 118 T N 3.049 117.620 114.554 0.029 0.000 2.752 118 T HA 0.195 4.545 4.350 0.001 0.000 0.295 118 T C -2.396 172.321 174.700 0.029 0.000 0.923 118 T CA -0.957 61.157 62.100 0.023 0.000 1.112 118 T CB 0.452 69.330 68.868 0.017 0.000 0.884 118 T HN 0.250 nan 8.240 nan 0.000 0.525 119 P HA 0.196 nan 4.420 nan 0.000 0.264 119 P C 1.073 178.389 177.300 0.026 0.000 1.193 119 P CA 0.623 63.740 63.100 0.028 0.000 0.763 119 P CB 0.317 32.028 31.700 0.018 0.000 0.810 120 G N 1.225 110.044 108.800 0.032 0.000 2.168 120 G HA2 -0.223 3.738 3.960 0.001 0.000 0.263 120 G HA3 -0.223 3.738 3.960 0.001 0.000 0.263 120 G C 0.138 175.053 174.900 0.026 0.000 0.977 120 G CA 0.161 45.277 45.100 0.026 0.000 0.659 120 G HN 0.511 nan 8.290 nan 0.000 0.533 121 K N -0.309 120.109 120.400 0.030 0.000 2.395 121 K HA 0.587 4.908 4.320 0.001 0.000 0.245 121 K C -2.871 173.748 176.600 0.031 0.000 1.017 121 K CA -2.272 54.030 56.287 0.025 0.000 0.852 121 K CB 1.410 33.921 32.500 0.019 0.000 1.311 121 K HN -0.089 nan 8.250 nan 0.000 0.452 122 P HA 0.146 nan 4.420 nan 0.000 0.268 122 P C -0.791 176.524 177.300 0.025 0.000 1.205 122 P CA 0.020 63.136 63.100 0.027 0.000 0.771 122 P CB 0.418 32.129 31.700 0.018 0.000 0.858 123 N N 1.316 120.035 118.700 0.032 0.000 2.399 123 N HA 0.251 4.991 4.740 0.001 0.000 0.284 123 N C -0.983 174.537 175.510 0.017 0.000 1.025 123 N CA -0.269 52.796 53.050 0.025 0.000 0.885 123 N CB 1.648 40.159 38.487 0.041 0.000 1.339 123 N HN 0.232 nan 8.380 nan 0.000 0.487 124 T N 2.438 116.986 114.554 -0.010 0.000 2.795 124 T HA 0.476 4.827 4.350 0.001 0.000 0.282 124 T C 0.371 175.027 174.700 -0.075 0.000 0.980 124 T CA -0.470 61.611 62.100 -0.032 0.000 1.012 124 T CB 1.115 69.954 68.868 -0.048 0.000 0.936 124 T HN 0.172 nan 8.240 nan 0.000 0.457 125 L N 3.949 125.122 121.223 -0.084 0.000 2.313 125 L HA 0.507 4.847 4.340 0.001 0.000 0.283 125 L C -0.044 176.559 176.870 -0.446 0.000 1.013 125 L CA -1.005 53.704 54.840 -0.218 0.000 0.816 125 L CB 0.991 43.048 42.059 -0.004 0.000 1.236 125 L HN 0.509 nan 8.230 nan 0.000 0.419 126 N N 3.313 121.580 118.700 -0.722 0.000 2.400 126 N HA 0.652 5.392 4.740 0.001 0.000 0.288 126 N C -1.022 173.781 175.510 -1.177 0.000 1.024 126 N CA -0.194 52.411 53.050 -0.741 0.000 0.894 126 N CB 2.125 40.318 38.487 -0.491 0.000 1.173 126 N HN 0.262 nan 8.380 nan 0.000 0.487 127 F N 0.745 120.220 119.950 -0.793 0.000 2.675 127 F HA 0.520 5.047 4.527 0.001 0.000 0.324 127 F C -0.614 174.580 175.800 -1.009 0.000 1.106 127 F CA -0.762 56.714 58.000 -0.873 0.000 0.970 127 F CB 1.205 39.479 39.000 -1.210 0.000 1.385 127 F HN 0.249 nan 8.300 nan 0.000 0.489 128 Y N 0.148 120.380 120.300 -0.114 0.000 2.545 128 Y HA 0.754 5.305 4.550 0.001 0.000 0.348 128 Y C -0.279 175.765 175.900 0.240 0.000 1.002 128 Y CA -1.337 56.790 58.100 0.046 0.000 1.039 128 Y CB 2.036 40.521 38.460 0.041 0.000 1.271 128 Y HN 0.694 nan 8.280 nan 0.000 0.467 129 A N 2.817 125.935 122.820 0.496 0.000 2.374 129 A HA 0.995 5.315 4.320 0.001 0.000 0.317 129 A C -0.837 176.990 177.584 0.404 0.000 1.094 129 A CA -0.855 51.437 52.037 0.425 0.000 0.765 129 A CB 1.618 20.869 19.000 0.418 0.000 1.268 129 A HN 0.876 nan 8.150 nan 0.000 0.438 130 R N 0.626 121.335 120.500 0.348 0.000 2.766 130 R HA 0.772 5.113 4.340 0.001 0.000 0.270 130 R C -1.909 174.448 176.300 0.094 0.000 1.035 130 R CA -0.916 55.354 56.100 0.283 0.000 0.911 130 R CB 0.881 31.269 30.300 0.147 0.000 1.243 130 R HN 0.458 nan 8.270 nan 0.000 0.460 131 L N 1.400 122.619 121.223 -0.007 0.000 2.322 131 L HA 0.606 4.946 4.340 0.001 0.000 0.279 131 L C -0.194 176.638 176.870 -0.063 0.000 1.036 131 L CA -0.829 53.931 54.840 -0.133 0.000 0.807 131 L CB 1.807 43.742 42.059 -0.207 0.000 1.226 131 L HN 0.594 nan 8.230 nan 0.000 0.433 132 M N 2.362 121.920 119.600 -0.069 0.000 2.393 132 M HA 0.663 5.143 4.480 0.001 0.000 0.299 132 M C -0.912 175.354 176.300 -0.057 0.000 1.103 132 M CA -0.540 54.733 55.300 -0.046 0.000 0.910 132 M CB 2.077 34.660 32.600 -0.028 0.000 1.659 132 M HN 0.675 nan 8.290 nan 0.000 0.445 133 A N 2.407 125.194 122.820 -0.055 0.000 2.450 133 A HA 0.457 4.777 4.320 0.001 0.000 0.255 133 A C 0.787 178.323 177.584 -0.080 0.000 1.096 133 A CA 0.198 52.193 52.037 -0.069 0.000 0.778 133 A CB -0.049 18.914 19.000 -0.062 0.000 1.031 133 A HN 0.973 nan 8.150 nan 0.000 0.494 134 T N -0.240 114.240 114.554 -0.124 0.000 3.000 134 T HA 0.265 4.616 4.350 0.001 0.000 0.248 134 T C 0.514 175.046 174.700 -0.279 0.000 1.034 134 T CA 0.394 62.380 62.100 -0.190 0.000 1.060 134 T CB 0.049 68.766 68.868 -0.251 0.000 0.983 134 T HN 0.663 nan 8.240 nan 0.000 0.482 135 Q N 1.281 120.938 119.800 -0.237 0.000 2.305 135 Q HA 0.610 4.951 4.340 0.001 0.000 0.271 135 Q C -1.579 174.353 176.000 -0.114 0.000 1.046 135 Q CA -1.025 54.660 55.803 -0.196 0.000 0.798 135 Q CB 3.371 31.967 28.738 -0.236 0.000 1.286 135 Q HN 0.363 nan 8.270 nan 0.000 0.435 136 V N -0.277 119.587 119.914 -0.083 0.000 2.459 136 V HA 0.720 4.841 4.120 0.001 0.000 0.295 136 V C -2.332 173.735 176.094 -0.046 0.000 1.029 136 V CA -1.870 60.396 62.300 -0.057 0.000 0.874 136 V CB 0.579 32.374 31.823 -0.046 0.000 0.985 136 V HN 0.631 nan 8.190 nan 0.000 0.438 137 P HA 0.481 nan 4.420 nan 0.000 0.280 137 P C -0.375 176.898 177.300 -0.045 0.000 1.244 137 P CA -0.427 62.650 63.100 -0.038 0.000 0.784 137 P CB 1.222 32.905 31.700 -0.029 0.000 0.913 138 V N 2.401 122.286 119.914 -0.048 0.000 2.740 138 V HA 0.195 4.315 4.120 0.001 0.000 0.303 138 V C 0.922 176.992 176.094 -0.040 0.000 1.054 138 V CA 0.094 62.364 62.300 -0.051 0.000 1.106 138 V CB 0.609 32.401 31.823 -0.053 0.000 0.957 138 V HN 0.862 nan 8.190 nan 0.000 0.486 139 T N 2.467 116.998 114.554 -0.038 0.000 2.824 139 T HA 0.777 5.128 4.350 0.001 0.000 0.280 139 T C -0.034 174.645 174.700 -0.036 0.000 0.995 139 T CA -0.241 61.840 62.100 -0.031 0.000 1.009 139 T CB 1.588 70.442 68.868 -0.023 0.000 0.955 139 T HN 1.016 nan 8.240 nan 0.000 0.452 140 A N 2.065 124.862 122.820 -0.038 0.000 2.327 140 A HA 0.860 5.180 4.320 0.001 0.000 0.255 140 A C 0.951 178.500 177.584 -0.057 0.000 1.099 140 A CA 0.159 52.165 52.037 -0.051 0.000 0.801 140 A CB -0.471 18.497 19.000 -0.054 0.000 1.062 140 A HN 2.143 nan 8.150 nan 0.000 0.496 141 G N -1.440 107.306 108.800 -0.090 0.000 2.361 141 G HA2 0.378 4.338 3.960 0.001 0.000 0.305 141 G HA3 0.378 4.338 3.960 0.001 0.000 0.305 141 G C -1.099 173.726 174.900 -0.125 0.000 1.367 141 G CA -0.812 44.221 45.100 -0.111 0.000 0.951 141 G HN 1.107 nan 8.290 nan 0.000 0.615 142 H N -0.861 118.207 119.070 -0.003 0.000 2.972 142 H HA 0.414 4.971 4.556 0.001 0.000 0.343 142 H C 0.507 175.831 175.328 -0.007 0.000 1.054 142 H CA 0.879 56.928 56.048 0.002 0.000 1.412 142 H CB 0.699 30.465 29.762 0.006 0.000 1.385 142 H HN 0.414 nan 8.280 nan 0.000 0.600 143 I N 3.484 124.119 120.570 0.109 0.000 2.405 143 I HA 0.218 4.389 4.170 0.001 0.000 0.280 143 I C -0.484 175.674 176.117 0.070 0.000 1.027 143 I CA -0.131 61.189 61.300 0.034 0.000 1.161 143 I CB 0.536 38.510 38.000 -0.043 0.000 1.300 143 I HN 0.687 nan 8.210 nan 0.000 0.463 144 N N 4.562 123.291 118.700 0.049 0.000 2.235 144 N HA 0.874 5.614 4.740 0.001 0.000 0.293 144 N C -1.186 174.343 175.510 0.031 0.000 1.083 144 N CA -0.588 52.497 53.050 0.058 0.000 0.801 144 N CB 2.631 41.145 38.487 0.045 0.000 1.559 144 N HN 0.607 nan 8.380 nan 0.000 0.472 145 A N 0.288 123.135 122.820 0.045 0.000 2.610 145 A HA 0.832 5.153 4.320 0.001 0.000 0.291 145 A C -1.143 176.458 177.584 0.028 0.000 1.086 145 A CA -0.706 51.347 52.037 0.027 0.000 0.677 145 A CB 1.164 20.174 19.000 0.016 0.000 1.278 145 A HN 0.544 nan 8.150 nan 0.000 0.414 146 T N -1.524 113.043 114.554 0.022 0.000 2.906 146 T HA 0.950 5.300 4.350 0.001 0.000 0.295 146 T C -0.323 174.399 174.700 0.037 0.000 1.061 146 T CA -0.047 62.066 62.100 0.022 0.000 1.000 146 T CB 1.699 70.578 68.868 0.019 0.000 1.103 146 T HN 2.372 nan 8.240 nan 0.000 0.486 147 A N 1.072 123.925 122.820 0.055 0.000 2.602 147 A HA 0.857 5.177 4.320 0.001 0.000 0.290 147 A C -0.632 177.024 177.584 0.120 0.000 1.114 147 A CA -0.987 51.112 52.037 0.104 0.000 0.683 147 A CB 1.511 20.607 19.000 0.160 0.000 1.281 147 A HN 0.899 nan 8.150 nan 0.000 0.416 148 T N 0.959 115.593 114.554 0.134 0.000 2.812 148 T HA 0.526 4.877 4.350 0.001 0.000 0.282 148 T C -1.183 173.555 174.700 0.064 0.000 0.990 148 T CA 0.015 62.168 62.100 0.089 0.000 0.960 148 T CB 0.626 69.515 68.868 0.035 0.000 0.948 148 T HN 0.514 nan 8.240 nan 0.000 0.438 149 F N 3.029 122.869 119.950 -0.183 0.000 2.404 149 F HA 0.494 5.022 4.527 0.001 0.000 0.354 149 F C 0.161 175.797 175.800 -0.273 0.000 1.122 149 F CA -0.316 57.413 58.000 -0.451 0.000 1.080 149 F CB 0.864 39.561 39.000 -0.505 0.000 1.131 149 F HN 0.386 nan 8.300 nan 0.000 0.471 150 T N 7.465 121.564 114.554 -0.758 0.000 2.794 150 T HA 0.534 4.885 4.350 0.001 0.000 0.280 150 T C -0.761 173.483 174.700 -0.760 0.000 0.987 150 T CA -0.452 61.324 62.100 -0.540 0.000 0.993 150 T CB 1.134 69.799 68.868 -0.338 0.000 0.939 150 T HN 0.339 nan 8.240 nan 0.000 0.449 151 L N 3.192 124.142 121.223 -0.455 0.000 2.294 151 L HA 0.443 4.783 4.340 0.001 0.000 0.283 151 L C 0.337 177.046 176.870 -0.269 0.000 1.015 151 L CA -0.344 54.250 54.840 -0.410 0.000 0.831 151 L CB 1.243 43.126 42.059 -0.293 0.000 1.217 151 L HN 0.620 nan 8.230 nan 0.000 0.420 152 E N 2.840 122.880 120.200 -0.267 0.000 2.115 152 E HA 0.246 4.597 4.350 0.001 0.000 0.282 152 E C -1.173 175.413 176.600 -0.023 0.000 0.987 152 E CA -0.714 55.629 56.400 -0.095 0.000 0.797 152 E CB 0.644 30.273 29.700 -0.118 0.000 1.086 152 E HN 0.401 nan 8.360 nan 0.000 0.397 153 Y N 2.811 123.181 120.300 0.115 0.000 2.359 153 Y HA 0.005 4.555 4.550 0.001 0.000 0.330 153 Y C 1.211 177.258 175.900 0.245 0.000 1.143 153 Y CA 0.081 58.283 58.100 0.169 0.000 1.318 153 Y CB 0.725 39.238 38.460 0.088 0.000 1.234 153 Y HN 0.576 nan 8.280 nan 0.000 0.522 154 Q N 0.000 120.006 119.800 0.344 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 154 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 154 Q CB 0.000 28.484 28.738 -0.423 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481