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 3hu5_1_B DATA FIRST_RESID 6 DATA SEQUENCE NRTVALAIID XQNDFVLPGA PACVEGAXGT VPVIAGLLAK ARAEGWXVLH DATA SEQUENCE VVRAHRADGS DAEKSREHLF LEGGGLCVAG TPGAEIVAGL EPASGETVLV DATA SEQUENCE KTRFSAFXGT ECDXLLRRRG VDTLLVSGTQ YPNCIRGTAV DAFALDYDVV DATA SEQUENCE VVTDACSART PGVAESNIND XRAXGITCVP LTALDDVLAR 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.525 175.510 0.024 0.000 1.280 6 N CA 0.000 53.067 53.050 0.029 0.000 0.885 6 N CB 0.000 38.507 38.487 0.033 0.000 1.341 7 R N 0.925 121.438 120.500 0.022 0.000 2.615 7 R HA 0.493 4.833 4.340 -0.000 0.000 0.270 7 R C -0.389 175.914 176.300 0.005 0.000 1.081 7 R CA -0.132 55.967 56.100 -0.002 0.000 1.154 7 R CB 0.829 31.105 30.300 -0.040 0.000 1.063 7 R HN 0.335 nan 8.270 nan 0.000 0.519 8 T N 1.748 116.296 114.554 -0.011 0.000 2.833 8 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 8 T C -0.537 174.122 174.700 -0.068 0.000 1.015 8 T CA -0.576 61.526 62.100 0.003 0.000 0.963 8 T CB 1.216 70.103 68.868 0.031 0.000 0.955 8 T HN 0.148 nan 8.240 nan 0.000 0.449 9 V N 2.607 122.410 119.914 -0.185 0.000 2.547 9 V HA 0.901 5.021 4.120 -0.000 0.000 0.299 9 V C 0.099 176.035 176.094 -0.265 0.000 1.040 9 V CA -0.835 61.206 62.300 -0.432 0.000 0.913 9 V CB 1.616 32.698 31.823 -1.235 0.000 0.992 9 V HN 1.020 nan 8.190 nan 0.000 0.449 10 A N 3.969 126.658 122.820 -0.218 0.000 2.414 10 A HA 0.858 5.178 4.320 -0.000 0.000 0.306 10 A C -1.297 176.206 177.584 -0.136 0.000 1.054 10 A CA -0.575 51.397 52.037 -0.108 0.000 0.724 10 A CB 1.567 20.515 19.000 -0.088 0.000 1.267 10 A HN 0.861 nan 8.150 nan 0.000 0.418 11 L N 2.247 123.439 121.223 -0.053 0.000 2.282 11 L HA 0.794 5.133 4.340 -0.000 0.000 0.288 11 L C 0.162 176.964 176.870 -0.113 0.000 1.033 11 L CA -0.073 54.734 54.840 -0.055 0.000 0.807 11 L CB 1.272 43.360 42.059 0.048 0.000 1.209 11 L HN 0.888 nan 8.230 nan 0.000 0.423 12 A N 6.620 129.362 122.820 -0.130 0.000 2.276 12 A HA 0.725 5.045 4.320 -0.000 0.000 0.316 12 A C -0.588 176.906 177.584 -0.149 0.000 1.229 12 A CA -0.455 51.486 52.037 -0.160 0.000 0.851 12 A CB 0.228 19.134 19.000 -0.157 0.000 1.165 12 A HN 0.722 nan 8.150 nan 0.000 0.513 13 I N 3.595 124.054 120.570 -0.185 0.000 2.355 13 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 13 I C -0.794 175.268 176.117 -0.092 0.000 0.999 13 I CA -0.115 61.105 61.300 -0.132 0.000 1.163 13 I CB 1.304 39.227 38.000 -0.129 0.000 1.316 13 I HN 0.491 nan 8.210 nan 0.000 0.454 14 I N 6.003 126.516 120.570 -0.094 0.000 2.362 14 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 14 I C -0.432 175.621 176.117 -0.106 0.000 0.994 14 I CA -0.386 60.856 61.300 -0.096 0.000 1.158 14 I CB 1.067 38.995 38.000 -0.119 0.000 1.315 14 I HN 0.561 nan 8.210 nan 0.000 0.451 18 N N 0.608 119.345 118.700 0.063 0.000 2.069 18 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 18 N C 0.592 176.093 175.510 -0.015 0.000 1.031 18 N CA 1.650 54.714 53.050 0.024 0.000 0.852 18 N CB 0.024 38.510 38.487 -0.002 0.000 1.018 18 N HN 0.522 nan 8.380 nan 0.000 0.423 19 D N -0.472 119.862 120.400 -0.110 0.000 2.311 19 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 19 D C 1.096 177.200 176.300 -0.326 0.000 0.972 19 D CA 0.644 54.486 54.000 -0.264 0.000 0.887 19 D CB -0.145 40.401 40.800 -0.423 0.000 0.915 19 D HN 0.297 nan 8.370 nan 0.000 0.497 20 F N -1.066 118.899 119.950 0.026 0.000 2.717 20 F HA 0.098 4.625 4.527 -0.000 0.000 0.295 20 F C 2.041 177.852 175.800 0.019 0.000 1.117 20 F CA 0.033 58.050 58.000 0.027 0.000 1.361 20 F CB 0.321 39.340 39.000 0.033 0.000 1.112 20 F HN -0.177 nan 8.300 nan 0.000 0.594 21 V N -0.559 119.467 119.914 0.187 0.000 2.908 21 V HA 0.113 4.233 4.120 -0.000 0.000 0.240 21 V C 0.968 177.103 176.094 0.067 0.000 1.117 21 V CA 0.033 62.403 62.300 0.116 0.000 1.133 21 V CB -0.085 31.798 31.823 0.100 0.000 0.857 21 V HN -0.081 nan 8.190 nan 0.000 0.478 22 L N 3.655 124.906 121.223 0.046 0.000 2.499 22 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 22 L C -2.065 174.818 176.870 0.022 0.000 1.195 22 L CA -1.389 53.465 54.840 0.024 0.000 0.882 22 L CB -0.074 41.990 42.059 0.008 0.000 1.133 22 L HN 0.147 nan 8.230 nan 0.000 0.483 23 P HA -0.013 nan 4.420 nan 0.000 0.262 23 P C 0.820 178.124 177.300 0.008 0.000 1.182 23 P CA 0.602 63.712 63.100 0.017 0.000 0.761 23 P CB 0.765 32.474 31.700 0.015 0.000 0.795 24 G N 1.488 110.292 108.800 0.007 0.000 2.184 24 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.264 24 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.264 24 G C 0.457 175.350 174.900 -0.013 0.000 0.975 24 G CA 0.165 45.264 45.100 -0.002 0.000 0.642 24 G HN 0.892 nan 8.290 nan 0.000 0.536 25 A N 0.504 123.316 122.820 -0.015 0.000 2.346 25 A HA 0.719 5.039 4.320 -0.000 0.000 0.252 25 A C 0.194 177.749 177.584 -0.049 0.000 1.089 25 A CA -0.031 51.982 52.037 -0.040 0.000 0.797 25 A CB 0.274 19.246 19.000 -0.047 0.000 1.047 25 A HN 0.120 nan 8.150 nan 0.000 0.494 26 P HA -0.246 nan 4.420 nan 0.000 0.208 26 P C 0.804 178.072 177.300 -0.052 0.000 0.999 26 P CA 2.750 65.798 63.100 -0.088 0.000 0.988 26 P CB 0.031 31.637 31.700 -0.157 0.000 0.745 27 A N -1.645 121.127 122.820 -0.081 0.000 3.181 27 A HA 0.229 4.549 4.320 -0.000 0.000 0.293 27 A C 0.403 178.047 177.584 0.100 0.000 1.346 27 A CA -0.431 51.617 52.037 0.019 0.000 1.018 27 A CB -1.292 17.734 19.000 0.044 0.000 1.093 27 A HN 0.402 nan 8.150 nan 0.000 0.629 28 C N 1.147 120.483 119.300 0.060 0.000 2.596 28 C HA 0.345 4.805 4.460 -0.000 0.000 0.414 28 C C 0.485 175.546 174.990 0.119 0.000 1.396 28 C CA 0.092 59.164 59.018 0.091 0.000 1.698 28 C CB -1.175 26.594 27.740 0.050 0.000 2.572 28 C HN 0.502 nan 8.230 nan 0.000 0.604 29 V N 8.455 128.454 119.914 0.143 0.000 2.364 29 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 29 V C 0.919 177.057 176.094 0.073 0.000 1.036 29 V CA 0.058 62.421 62.300 0.105 0.000 0.880 29 V CB 1.182 33.061 31.823 0.093 0.000 0.991 29 V HN 0.985 nan 8.190 nan 0.000 0.460 30 E N 3.925 124.161 120.200 0.059 0.000 2.097 30 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 30 E C 2.180 178.807 176.600 0.044 0.000 1.000 30 E CA 1.706 58.134 56.400 0.046 0.000 0.804 30 E CB -0.177 29.546 29.700 0.038 0.000 0.740 30 E HN 0.879 nan 8.360 nan 0.000 0.454 31 G N -0.072 108.757 108.800 0.048 0.000 2.712 31 G HA2 0.154 4.114 3.960 -0.000 0.000 0.212 31 G HA3 0.154 4.114 3.960 -0.000 0.000 0.212 31 G C 0.647 175.571 174.900 0.040 0.000 1.142 31 G CA 0.327 45.455 45.100 0.047 0.000 0.789 31 G HN 0.394 nan 8.290 nan 0.000 0.535 35 T N -0.097 114.469 114.554 0.019 0.000 3.113 35 T HA 0.168 4.517 4.350 -0.000 0.000 0.256 35 T C 2.169 176.875 174.700 0.010 0.000 1.131 35 T CA 1.160 63.268 62.100 0.013 0.000 1.074 35 T CB 0.292 69.159 68.868 -0.000 0.000 0.944 35 T HN 0.041 nan 8.240 nan 0.000 0.516 36 V N 2.805 122.727 119.914 0.014 0.000 2.332 36 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 36 V C -0.209 175.894 176.094 0.016 0.000 1.055 36 V CA 1.723 64.033 62.300 0.016 0.000 1.038 36 V CB -1.250 30.585 31.823 0.020 0.000 0.651 36 V HN 0.438 nan 8.190 nan 0.000 0.450 37 P HA -0.044 nan 4.420 nan 0.000 0.221 37 P C 1.813 179.122 177.300 0.015 0.000 1.150 37 P CA 0.929 64.038 63.100 0.014 0.000 0.800 37 P CB -0.068 31.639 31.700 0.013 0.000 0.787 38 V N -0.090 119.832 119.914 0.015 0.000 2.343 38 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 38 V C 2.347 178.450 176.094 0.016 0.000 1.051 38 V CA 1.598 63.907 62.300 0.016 0.000 1.036 38 V CB -1.212 30.621 31.823 0.017 0.000 0.654 38 V HN 0.054 nan 8.190 nan 0.000 0.451 39 I N 0.869 121.445 120.570 0.010 0.000 2.286 39 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 39 I C 2.694 178.823 176.117 0.021 0.000 1.115 39 I CA 1.421 62.727 61.300 0.010 0.000 1.392 39 I CB -0.638 37.363 38.000 0.002 0.000 1.065 39 I HN 0.282 nan 8.210 nan 0.000 0.418 40 A N 1.113 123.946 122.820 0.021 0.000 1.933 40 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 40 A C 2.460 180.056 177.584 0.019 0.000 1.175 40 A CA 1.851 53.902 52.037 0.024 0.000 0.628 40 A CB -1.370 17.641 19.000 0.020 0.000 0.814 40 A HN 0.454 nan 8.150 nan 0.000 0.444 41 G N -0.211 108.599 108.800 0.017 0.000 2.418 41 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 41 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 41 G C 1.466 176.378 174.900 0.022 0.000 1.158 41 G CA 1.172 46.280 45.100 0.014 0.000 0.771 41 G HN 0.522 nan 8.290 nan 0.000 0.545 42 L N 0.072 121.317 121.223 0.036 0.000 2.131 42 L HA 0.100 4.440 4.340 -0.000 0.000 0.210 42 L C 2.412 179.324 176.870 0.071 0.000 1.092 42 L CA 1.361 56.241 54.840 0.067 0.000 0.759 42 L CB -0.395 41.704 42.059 0.067 0.000 0.903 42 L HN 0.192 nan 8.230 nan 0.000 0.435 43 L N -0.172 121.077 121.223 0.043 0.000 2.044 43 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 43 L C 2.538 179.412 176.870 0.007 0.000 1.075 43 L CA 1.954 56.818 54.840 0.039 0.000 0.747 43 L CB -1.253 40.834 42.059 0.046 0.000 0.903 43 L HN 0.245 nan 8.230 nan 0.000 0.435 44 A N -0.255 122.560 122.820 -0.007 0.000 1.917 44 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 44 A C 2.467 179.996 177.584 -0.092 0.000 1.182 44 A CA 2.267 54.282 52.037 -0.038 0.000 0.633 44 A CB -0.705 18.279 19.000 -0.027 0.000 0.819 44 A HN 0.535 nan 8.150 nan 0.000 0.448 45 K N -0.435 119.908 120.400 -0.094 0.000 2.026 45 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 45 K C 2.198 178.515 176.600 -0.471 0.000 1.048 45 K CA 1.357 57.517 56.287 -0.211 0.000 0.929 45 K CB -0.414 32.030 32.500 -0.094 0.000 0.713 45 K HN 0.349 nan 8.250 nan 0.000 0.439 46 A N 1.469 124.125 122.820 -0.273 0.000 1.892 46 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 46 A C 2.139 179.560 177.584 -0.272 0.000 1.188 46 A CA 1.942 53.847 52.037 -0.221 0.000 0.631 46 A CB -0.619 18.523 19.000 0.238 0.000 0.822 46 A HN 0.390 nan 8.150 nan 0.000 0.447 47 R N -0.823 119.588 120.500 -0.149 0.000 2.096 47 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 47 R C 2.445 178.640 176.300 -0.175 0.000 1.127 47 R CA 1.132 57.165 56.100 -0.111 0.000 0.968 47 R CB -0.403 29.864 30.300 -0.054 0.000 0.861 47 R HN 0.542 nan 8.270 nan 0.000 0.440 48 A N 1.030 123.707 122.820 -0.239 0.000 1.898 48 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 48 A C 1.676 179.086 177.584 -0.290 0.000 1.181 48 A CA 1.156 53.059 52.037 -0.223 0.000 0.620 48 A CB -0.070 18.805 19.000 -0.208 0.000 0.819 48 A HN 0.132 nan 8.150 nan 0.000 0.442 49 E N -1.184 118.700 120.200 -0.527 0.000 2.435 49 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 49 E C 1.187 177.533 176.600 -0.424 0.000 1.029 49 E CA 0.703 56.721 56.400 -0.636 0.000 0.865 49 E CB -0.197 28.663 29.700 -1.400 0.000 0.833 49 E HN 0.813 nan 8.360 nan 0.000 0.510 50 G N 1.347 109.973 108.800 -0.290 0.000 2.149 50 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.235 50 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.235 50 G C -0.059 174.903 174.900 0.103 0.000 1.018 50 G CA 0.119 45.181 45.100 -0.064 0.000 0.728 50 G HN 0.020 nan 8.290 nan 0.000 0.508 54 L N 4.812 125.927 121.223 -0.181 0.000 2.294 54 L HA 0.572 4.912 4.340 -0.000 0.000 0.283 54 L C -0.002 176.694 176.870 -0.290 0.000 1.015 54 L CA -0.337 54.404 54.840 -0.165 0.000 0.831 54 L CB 1.162 43.132 42.059 -0.149 0.000 1.217 54 L HN 0.601 nan 8.230 nan 0.000 0.420 55 H N 3.482 122.530 119.070 -0.037 0.000 2.782 55 H HA 0.298 4.854 4.556 -0.000 0.000 0.285 55 H C -0.592 174.707 175.328 -0.048 0.000 1.093 55 H CA -0.376 55.651 56.048 -0.035 0.000 1.410 55 H CB 1.449 31.199 29.762 -0.019 0.000 1.439 55 H HN 0.228 nan 8.280 nan 0.000 0.469 56 V N 5.820 125.733 119.914 -0.003 0.000 2.350 56 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 56 V C 0.460 176.553 176.094 -0.000 0.000 1.028 56 V CA -0.544 61.735 62.300 -0.035 0.000 0.860 56 V CB 1.118 32.886 31.823 -0.091 0.000 0.990 56 V HN 0.564 nan 8.190 nan 0.000 0.453 57 V N 3.097 123.017 119.914 0.010 0.000 3.102 57 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 57 V C -0.436 175.667 176.094 0.015 0.000 1.135 57 V CA -1.330 60.993 62.300 0.039 0.000 1.022 57 V CB 2.241 34.095 31.823 0.051 0.000 1.056 57 V HN 0.731 nan 8.190 nan 0.000 0.436 58 R N 1.249 121.782 120.500 0.056 0.000 2.500 58 R HA 0.838 5.178 4.340 -0.000 0.000 0.277 58 R C -0.301 175.958 176.300 -0.067 0.000 1.026 58 R CA -0.082 55.985 56.100 -0.055 0.000 1.058 58 R CB 1.787 32.112 30.300 0.041 0.000 1.078 58 R HN 1.172 nan 8.270 nan 0.000 0.509 59 A N 2.324 125.033 122.820 -0.186 0.000 3.307 59 A HA 0.197 4.516 4.320 -0.000 0.000 0.289 59 A C -1.038 176.499 177.584 -0.078 0.000 1.138 59 A CA -0.742 51.252 52.037 -0.072 0.000 0.860 59 A CB 0.158 19.134 19.000 -0.040 0.000 1.318 59 A HN 0.654 nan 8.150 nan 0.000 0.551 60 H N 1.255 120.388 119.070 0.106 0.000 2.732 60 H HA 0.166 4.722 4.556 -0.000 0.000 0.351 60 H C 0.512 175.886 175.328 0.076 0.000 1.090 60 H CA 0.528 56.624 56.048 0.080 0.000 1.431 60 H CB 0.786 30.640 29.762 0.154 0.000 1.447 60 H HN 0.551 nan 8.280 nan 0.000 0.582 61 R N 1.094 121.663 120.500 0.116 0.000 2.623 61 R HA 0.072 4.412 4.340 -0.000 0.000 0.271 61 R C 1.121 177.489 176.300 0.113 0.000 1.043 61 R CA 0.201 56.340 56.100 0.066 0.000 1.083 61 R CB 0.469 30.768 30.300 -0.001 0.000 0.974 61 R HN 0.724 nan 8.270 nan 0.000 0.436 62 A N 2.657 125.563 122.820 0.144 0.000 2.015 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 62 A C 1.365 179.078 177.584 0.214 0.000 1.163 62 A CA 1.690 53.857 52.037 0.216 0.000 0.646 62 A CB -0.313 18.757 19.000 0.118 0.000 0.806 62 A HN 0.884 nan 8.150 nan 0.000 0.448 63 D N -1.883 118.568 120.400 0.086 0.000 2.363 63 D HA 0.223 4.863 4.640 -0.000 0.000 0.226 63 D C 1.214 177.496 176.300 -0.031 0.000 1.020 63 D CA 0.975 55.001 54.000 0.044 0.000 0.892 63 D CB -0.684 40.123 40.800 0.011 0.000 0.900 63 D HN 0.748 nan 8.370 nan 0.000 0.531 64 G N 0.058 108.717 108.800 -0.234 0.000 2.179 64 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 64 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 64 G C 1.205 175.836 174.900 -0.448 0.000 0.977 64 G CA 0.959 45.657 45.100 -0.670 0.000 0.641 64 G HN 0.693 nan 8.290 nan 0.000 0.533 65 S N 0.269 115.818 115.700 -0.251 0.000 2.453 65 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 65 S C 1.461 175.974 174.600 -0.146 0.000 1.005 65 S CA 1.629 59.739 58.200 -0.151 0.000 0.949 65 S CB -0.065 63.085 63.200 -0.084 0.000 0.774 65 S HN 0.820 nan 8.310 nan 0.000 0.510 66 D N 1.098 121.397 120.400 -0.168 0.000 2.440 66 D HA 0.461 5.101 4.640 -0.000 0.000 0.216 66 D C 0.395 176.645 176.300 -0.084 0.000 1.150 66 D CA -0.161 53.797 54.000 -0.070 0.000 0.832 66 D CB -0.069 40.741 40.800 0.017 0.000 0.992 66 D HN 0.464 nan 8.370 nan 0.000 0.502 67 A N 0.399 122.984 122.820 -0.392 0.000 2.351 67 A HA 0.333 4.653 4.320 -0.000 0.000 0.257 67 A C 0.263 177.685 177.584 -0.270 0.000 1.087 67 A CA -0.443 51.250 52.037 -0.573 0.000 0.798 67 A CB 0.183 18.676 19.000 -0.844 0.000 1.033 67 A HN 0.186 nan 8.150 nan 0.000 0.488 68 E N 0.655 120.731 120.200 -0.205 0.000 2.442 68 E HA 0.012 4.362 4.350 -0.000 0.000 0.262 68 E C 0.824 177.369 176.600 -0.091 0.000 1.004 68 E CA 0.049 56.368 56.400 -0.135 0.000 0.928 68 E CB 0.601 30.220 29.700 -0.136 0.000 0.937 68 E HN 0.616 nan 8.360 nan 0.000 0.446 69 K N 1.227 121.591 120.400 -0.061 0.000 2.074 69 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 69 K C 1.985 178.609 176.600 0.039 0.000 1.048 69 K CA 1.751 58.029 56.287 -0.015 0.000 0.926 69 K CB -0.216 32.280 32.500 -0.007 0.000 0.713 69 K HN 0.584 nan 8.250 nan 0.000 0.444 70 S N 0.335 116.063 115.700 0.048 0.000 2.488 70 S HA -0.135 4.335 4.470 -0.000 0.000 0.246 70 S C 1.528 176.236 174.600 0.179 0.000 0.992 70 S CA 1.051 59.319 58.200 0.113 0.000 0.963 70 S CB -0.102 63.168 63.200 0.116 0.000 0.754 70 S HN 0.307 nan 8.310 nan 0.000 0.519 71 R N -0.476 120.077 120.500 0.089 0.000 2.541 71 R HA 0.311 4.651 4.340 -0.000 0.000 0.332 71 R C 1.752 178.000 176.300 -0.085 0.000 0.951 71 R CA 0.273 56.362 56.100 -0.018 0.000 1.136 71 R CB 0.078 30.392 30.300 0.023 0.000 1.449 71 R HN 0.520 nan 8.270 nan 0.000 0.531 72 E N 1.097 121.296 120.200 -0.002 0.000 2.110 72 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 72 E C 1.459 178.105 176.600 0.077 0.000 0.988 72 E CA 1.920 58.321 56.400 0.002 0.000 0.804 72 E CB 0.080 29.766 29.700 -0.023 0.000 0.745 72 E HN 0.575 nan 8.360 nan 0.000 0.458 73 H N -0.198 118.932 119.070 0.100 0.000 2.319 73 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 73 H C 2.074 177.454 175.328 0.087 0.000 1.097 73 H CA 1.651 57.745 56.048 0.077 0.000 1.285 73 H CB -0.763 29.024 29.762 0.042 0.000 1.368 73 H HN 0.146 nan 8.280 nan 0.000 0.495 74 L N -0.755 120.117 121.223 -0.585 0.000 2.137 74 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 74 L C 1.800 178.508 176.870 -0.270 0.000 1.085 74 L CA 1.473 56.080 54.840 -0.388 0.000 0.760 74 L CB -0.466 41.294 42.059 -0.498 0.000 0.893 74 L HN 0.261 nan 8.230 nan 0.000 0.434 75 F N -1.085 118.773 119.950 -0.154 0.000 2.473 75 F HA 0.080 4.607 4.527 -0.000 0.000 0.294 75 F C 1.076 176.847 175.800 -0.048 0.000 1.103 75 F CA -0.236 57.710 58.000 -0.090 0.000 1.442 75 F CB -0.274 38.672 39.000 -0.091 0.000 1.097 75 F HN -0.171 nan 8.300 nan 0.000 0.547 76 L N 1.808 123.116 121.223 0.142 0.000 2.600 76 L HA 0.168 4.508 4.340 -0.000 0.000 0.278 76 L C 0.057 176.957 176.870 0.049 0.000 1.139 76 L CA 0.198 55.090 54.840 0.087 0.000 0.933 76 L CB -0.524 41.588 42.059 0.087 0.000 1.266 76 L HN 0.178 nan 8.230 nan 0.000 0.471 77 E N 2.105 122.327 120.200 0.037 0.000 5.972 77 E HA -0.114 4.236 4.350 -0.000 0.000 0.545 77 E C 0.891 177.490 176.600 -0.001 0.000 1.254 77 E CA 0.846 57.254 56.400 0.013 0.000 3.016 77 E CB -1.264 28.439 29.700 0.005 0.000 0.857 77 E HN 0.432 nan 8.360 nan 0.000 0.279 78 G N 0.279 109.067 108.800 -0.020 0.000 2.650 78 G HA2 0.295 4.255 3.960 -0.000 0.000 0.214 78 G HA3 0.295 4.255 3.960 -0.000 0.000 0.214 78 G C 0.775 175.630 174.900 -0.076 0.000 1.136 78 G CA 0.988 46.068 45.100 -0.034 0.000 0.789 78 G HN 0.485 nan 8.290 nan 0.000 0.536 79 G N -0.993 107.738 108.800 -0.116 0.000 2.494 79 G HA2 0.612 4.572 3.960 -0.000 0.000 0.270 79 G HA3 0.612 4.572 3.960 -0.000 0.000 0.270 79 G C 0.255 174.876 174.900 -0.466 0.000 1.423 79 G CA 0.130 45.095 45.100 -0.226 0.000 1.055 79 G HN 1.250 nan 8.290 nan 0.000 0.536 80 G N -2.439 105.945 108.800 -0.695 0.000 2.351 80 G HA2 0.452 4.412 3.960 -0.000 0.000 0.353 80 G HA3 0.452 4.412 3.960 -0.000 0.000 0.353 80 G C -1.753 172.653 174.900 -0.824 0.000 1.358 80 G CA -0.208 43.999 45.100 -1.488 0.000 0.995 80 G HN 1.414 nan 8.290 nan 0.000 0.611 81 L N 0.020 120.821 121.223 -0.703 0.000 2.322 81 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 81 L C 1.091 177.973 176.870 0.020 0.000 1.014 81 L CA 0.167 54.858 54.840 -0.248 0.000 0.815 81 L CB 1.214 43.195 42.059 -0.129 0.000 1.247 81 L HN 1.559 nan 8.230 nan 0.000 0.421 82 C N 3.660 122.923 119.300 -0.062 0.000 3.744 82 C HA -0.141 4.319 4.460 -0.000 0.000 0.290 82 C C 0.685 175.769 174.990 0.157 0.000 1.385 82 C CA 0.112 59.161 59.018 0.052 0.000 2.099 82 C CB -3.477 24.340 27.740 0.127 0.000 1.359 82 C HN 0.534 nan 8.230 nan 0.000 0.629 83 V N 1.177 121.151 119.914 0.100 0.000 2.529 83 V HA 0.359 4.479 4.120 -0.000 0.000 0.292 83 V C 1.298 177.451 176.094 0.097 0.000 1.028 83 V CA 0.725 63.123 62.300 0.164 0.000 1.074 83 V CB 0.727 32.601 31.823 0.085 0.000 0.958 83 V HN 0.980 nan 8.190 nan 0.000 0.481 84 A N 4.690 127.573 122.820 0.105 0.000 2.591 84 A HA 0.398 4.718 4.320 -0.000 0.000 0.244 84 A C 1.642 179.247 177.584 0.035 0.000 1.031 84 A CA 0.800 52.869 52.037 0.053 0.000 0.767 84 A CB -0.806 18.222 19.000 0.046 0.000 0.942 84 A HN 2.234 nan 8.150 nan 0.000 0.514 85 G N 1.772 110.583 108.800 0.020 0.000 2.217 85 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.246 85 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.246 85 G C 0.650 175.553 174.900 0.006 0.000 0.990 85 G CA 1.024 46.130 45.100 0.011 0.000 0.627 85 G HN 2.179 nan 8.290 nan 0.000 0.522 86 T N -1.674 112.884 114.554 0.006 0.000 2.881 86 T HA 0.662 5.012 4.350 -0.000 0.000 0.278 86 T C -0.927 173.767 174.700 -0.011 0.000 0.982 86 T CA -0.803 61.293 62.100 -0.006 0.000 0.989 86 T CB 2.236 71.095 68.868 -0.015 0.000 1.058 86 T HN -0.084 nan 8.240 nan 0.000 0.529 87 P HA 0.099 nan 4.420 nan 0.000 0.218 87 P C 1.739 179.026 177.300 -0.021 0.000 1.149 87 P CA 0.920 64.010 63.100 -0.017 0.000 0.817 87 P CB -0.371 31.317 31.700 -0.020 0.000 0.785 88 G N -0.069 108.709 108.800 -0.036 0.000 2.484 88 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 88 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 88 G C 1.439 176.313 174.900 -0.042 0.000 1.130 88 G CA 0.653 45.720 45.100 -0.054 0.000 0.784 88 G HN 0.325 nan 8.290 nan 0.000 0.543 89 A N -0.185 122.625 122.820 -0.016 0.000 2.238 89 A HA 0.330 4.650 4.320 -0.000 0.000 0.208 89 A C 0.942 178.541 177.584 0.025 0.000 1.177 89 A CA 0.130 52.176 52.037 0.016 0.000 0.804 89 A CB -0.039 18.978 19.000 0.027 0.000 0.823 89 A HN 0.363 nan 8.150 nan 0.000 0.482 90 E N -0.099 120.107 120.200 0.011 0.000 2.383 90 E HA 0.338 4.688 4.350 -0.000 0.000 0.264 90 E C -0.247 176.368 176.600 0.025 0.000 1.050 90 E CA -0.156 56.250 56.400 0.010 0.000 0.896 90 E CB 0.394 30.094 29.700 -0.000 0.000 0.982 90 E HN 0.425 nan 8.360 nan 0.000 0.424 91 I N 3.831 124.412 120.570 0.018 0.000 2.710 91 I HA -0.064 4.106 4.170 -0.000 0.000 0.286 91 I C 0.273 176.406 176.117 0.027 0.000 1.181 91 I CA -0.260 61.058 61.300 0.030 0.000 1.430 91 I CB 0.353 38.350 38.000 -0.004 0.000 1.367 91 I HN 0.352 nan 8.210 nan 0.000 0.577 92 V N 4.336 124.277 119.914 0.045 0.000 3.032 92 V HA 0.224 4.344 4.120 -0.000 0.000 0.307 92 V C 0.832 176.940 176.094 0.022 0.000 1.097 92 V CA -1.123 61.199 62.300 0.036 0.000 1.191 92 V CB 0.318 32.169 31.823 0.045 0.000 0.964 92 V HN 0.849 nan 8.190 nan 0.000 0.494 93 A N 3.531 126.361 122.820 0.016 0.000 2.567 93 A HA 0.479 4.799 4.320 -0.000 0.000 0.240 93 A C 1.613 179.205 177.584 0.014 0.000 1.053 93 A CA 0.641 52.684 52.037 0.010 0.000 0.755 93 A CB -0.868 18.137 19.000 0.008 0.000 0.978 93 A HN 2.847 nan 8.150 nan 0.000 0.507 94 G N 0.876 109.682 108.800 0.010 0.000 2.213 94 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.226 94 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.226 94 G C 0.270 175.185 174.900 0.024 0.000 0.992 94 G CA 0.303 45.412 45.100 0.015 0.000 0.632 94 G HN 1.100 nan 8.290 nan 0.000 0.511 95 L N 0.963 122.204 121.223 0.029 0.000 3.218 95 L HA 0.427 4.767 4.340 -0.000 0.000 0.279 95 L C 0.109 177.000 176.870 0.036 0.000 1.287 95 L CA -0.586 54.290 54.840 0.059 0.000 1.024 95 L CB 0.634 42.742 42.059 0.082 0.000 1.409 95 L HN 0.069 nan 8.230 nan 0.000 0.580 96 E N 1.326 121.514 120.200 -0.020 0.000 2.373 96 E HA 0.208 4.558 4.350 -0.000 0.000 0.267 96 E C -2.201 174.296 176.600 -0.172 0.000 1.032 96 E CA -1.442 54.896 56.400 -0.104 0.000 0.889 96 E CB 0.123 29.782 29.700 -0.068 0.000 0.984 96 E HN -0.023 nan 8.360 nan 0.000 0.425 97 P HA 0.125 nan 4.420 nan 0.000 0.271 97 P C -1.169 176.069 177.300 -0.103 0.000 1.218 97 P CA -0.130 62.748 63.100 -0.371 0.000 0.780 97 P CB 0.879 32.292 31.700 -0.477 0.000 0.901 98 A N 2.026 124.845 122.820 -0.001 0.000 2.282 98 A HA 0.462 4.782 4.320 -0.000 0.000 0.319 98 A C 0.374 177.965 177.584 0.011 0.000 1.121 98 A CA -0.477 51.565 52.037 0.009 0.000 0.836 98 A CB 0.286 19.304 19.000 0.029 0.000 1.146 98 A HN 0.465 nan 8.150 nan 0.000 0.494 99 S N -0.008 115.694 115.700 0.004 0.000 2.626 99 S HA 0.343 4.813 4.470 -0.000 0.000 0.303 99 S C 1.472 176.082 174.600 0.017 0.000 1.256 99 S CA 1.524 59.727 58.200 0.005 0.000 1.069 99 S CB -0.555 62.647 63.200 0.002 0.000 0.807 99 S HN 2.497 nan 8.310 nan 0.000 0.500 100 G N 3.543 112.354 108.800 0.018 0.000 2.176 100 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 100 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 100 G C -0.083 174.841 174.900 0.040 0.000 0.979 100 G CA 0.348 45.463 45.100 0.025 0.000 0.641 100 G HN 0.718 nan 8.290 nan 0.000 0.530 101 E N 0.580 120.814 120.200 0.057 0.000 2.371 101 E HA 0.469 4.819 4.350 -0.000 0.000 0.257 101 E C -0.031 176.625 176.600 0.093 0.000 1.134 101 E CA 0.142 56.599 56.400 0.096 0.000 0.919 101 E CB 0.573 30.377 29.700 0.173 0.000 1.025 101 E HN 0.130 nan 8.360 nan 0.000 0.438 102 T N 1.203 115.816 114.554 0.099 0.000 2.799 102 T HA 0.299 4.649 4.350 -0.000 0.000 0.286 102 T C -0.477 174.292 174.700 0.115 0.000 0.973 102 T CA -0.597 61.542 62.100 0.067 0.000 1.035 102 T CB 0.859 69.738 68.868 0.019 0.000 0.932 102 T HN 0.087 nan 8.240 nan 0.000 0.469 103 V N 4.850 124.806 119.914 0.070 0.000 2.384 103 V HA 0.513 4.633 4.120 -0.000 0.000 0.287 103 V C -0.391 175.713 176.094 0.017 0.000 1.020 103 V CA -0.811 61.527 62.300 0.064 0.000 0.850 103 V CB 1.296 33.136 31.823 0.028 0.000 0.987 103 V HN 0.688 nan 8.190 nan 0.000 0.436 104 L N 6.305 127.530 121.223 0.002 0.000 2.325 104 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 104 L C -0.546 176.302 176.870 -0.036 0.000 1.004 104 L CA -0.151 54.669 54.840 -0.034 0.000 0.823 104 L CB 1.869 43.883 42.059 -0.075 0.000 1.236 104 L HN 0.435 nan 8.230 nan 0.000 0.415 105 V N 5.538 125.428 119.914 -0.040 0.000 2.432 105 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 105 V C 0.030 176.087 176.094 -0.061 0.000 1.043 105 V CA -0.509 61.762 62.300 -0.050 0.000 0.925 105 V CB 1.150 32.943 31.823 -0.050 0.000 0.985 105 V HN 0.850 nan 8.190 nan 0.000 0.466 106 K N 1.950 122.310 120.400 -0.066 0.000 2.281 106 K HA 0.661 4.981 4.320 -0.000 0.000 0.242 106 K C 0.329 176.882 176.600 -0.078 0.000 0.971 106 K CA -0.345 55.910 56.287 -0.053 0.000 0.834 106 K CB 1.964 34.447 32.500 -0.030 0.000 1.181 106 K HN 0.546 nan 8.250 nan 0.000 0.435 107 T N -1.909 112.625 114.554 -0.032 0.000 3.040 107 T HA 0.299 4.648 4.350 -0.000 0.000 0.266 107 T C 0.474 175.230 174.700 0.095 0.000 1.005 107 T CA -0.457 61.656 62.100 0.022 0.000 0.906 107 T CB 0.108 69.003 68.868 0.045 0.000 1.082 107 T HN 0.386 nan 8.240 nan 0.000 0.531 108 R N -0.647 119.870 120.500 0.028 0.000 3.045 108 R HA 0.592 4.932 4.340 -0.000 0.000 0.245 108 R C 0.402 176.722 176.300 0.033 0.000 1.333 108 R CA -1.224 54.837 56.100 -0.066 0.000 1.036 108 R CB -0.182 30.066 30.300 -0.087 0.000 1.340 108 R HN 0.030 nan 8.270 nan 0.000 0.488 109 F N 0.481 120.469 119.950 0.064 0.000 2.102 109 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 109 F C 1.672 177.493 175.800 0.034 0.000 1.105 109 F CA 0.878 58.902 58.000 0.040 0.000 1.239 109 F CB -0.727 38.296 39.000 0.040 0.000 0.991 109 F HN 0.203 nan 8.300 nan 0.000 0.474 110 S N 0.133 115.983 115.700 0.252 0.000 2.528 110 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 110 S C 1.245 175.923 174.600 0.131 0.000 1.297 110 S CA -0.138 58.186 58.200 0.207 0.000 1.052 110 S CB 1.123 64.467 63.200 0.241 0.000 0.917 110 S HN 0.305 nan 8.310 nan 0.000 0.492 111 A N 5.275 128.127 122.820 0.054 0.000 2.084 111 A HA 0.077 4.397 4.320 -0.000 0.000 0.221 111 A C 0.587 178.048 177.584 -0.204 0.000 1.161 111 A CA 1.100 53.055 52.037 -0.137 0.000 0.653 111 A CB -0.595 18.210 19.000 -0.325 0.000 0.802 111 A HN 0.748 nan 8.150 nan 0.000 0.457 115 T N -2.454 112.117 114.554 0.028 0.000 2.831 115 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 115 T C 0.488 175.196 174.700 0.013 0.000 1.070 115 T CA 0.002 62.103 62.100 0.002 0.000 1.010 115 T CB 2.118 70.963 68.868 -0.038 0.000 1.264 115 T HN 0.017 nan 8.240 nan 0.000 0.532 116 E N -0.220 119.975 120.200 -0.007 0.000 2.403 116 E HA 0.072 4.422 4.350 -0.000 0.000 0.188 116 E C 1.568 178.157 176.600 -0.018 0.000 1.056 116 E CA -0.165 56.238 56.400 0.004 0.000 0.892 116 E CB -0.774 28.925 29.700 -0.001 0.000 1.049 116 E HN 0.639 nan 8.360 nan 0.000 0.465 117 C N 0.784 120.037 119.300 -0.078 0.000 2.432 117 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 117 C C 1.314 176.251 174.990 -0.088 0.000 1.249 117 C CA 1.092 59.981 59.018 -0.215 0.000 1.725 117 C CB -0.761 26.647 27.740 -0.553 0.000 2.028 117 C HN 0.531 nan 8.230 nan 0.000 0.477 121 L N 0.473 121.729 121.223 0.056 0.000 2.109 121 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 121 L C 2.514 179.480 176.870 0.160 0.000 1.086 121 L CA 1.409 56.304 54.840 0.092 0.000 0.760 121 L CB -0.327 41.778 42.059 0.077 0.000 0.910 121 L HN 0.257 nan 8.230 nan 0.000 0.437 122 R N -0.265 120.338 120.500 0.171 0.000 2.092 122 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 122 R C 2.366 178.712 176.300 0.076 0.000 1.119 122 R CA 0.894 57.070 56.100 0.127 0.000 0.970 122 R CB -0.271 30.093 30.300 0.106 0.000 0.864 122 R HN 0.094 nan 8.270 nan 0.000 0.440 123 R N 1.352 121.890 120.500 0.063 0.000 2.105 123 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 123 R C 1.957 178.283 176.300 0.043 0.000 1.135 123 R CA 1.678 57.804 56.100 0.044 0.000 0.967 123 R CB -0.238 30.084 30.300 0.036 0.000 0.861 123 R HN -0.030 nan 8.270 nan 0.000 0.442 124 R N -0.543 119.988 120.500 0.051 0.000 2.276 124 R HA 0.095 4.435 4.340 -0.000 0.000 0.203 124 R C 0.694 177.027 176.300 0.055 0.000 1.017 124 R CA 1.123 57.252 56.100 0.050 0.000 1.010 124 R CB -0.165 30.164 30.300 0.048 0.000 0.900 124 R HN 0.422 nan 8.270 nan 0.000 0.469 125 G N 0.108 108.945 108.800 0.062 0.000 2.176 125 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 125 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 125 G C -0.145 174.799 174.900 0.073 0.000 1.024 125 G CA 0.263 45.397 45.100 0.057 0.000 0.755 125 G HN 0.229 nan 8.290 nan 0.000 0.507 126 V N 1.018 121.000 119.914 0.114 0.000 2.599 126 V HA 0.302 4.422 4.120 -0.000 0.000 0.300 126 V C 1.276 177.497 176.094 0.211 0.000 1.034 126 V CA 1.221 63.606 62.300 0.142 0.000 1.115 126 V CB 1.207 33.115 31.823 0.140 0.000 0.934 126 V HN 0.612 nan 8.190 nan 0.000 0.485 127 D N 0.993 121.472 120.400 0.131 0.000 2.469 127 D HA 0.114 4.754 4.640 -0.000 0.000 0.213 127 D C 0.257 176.647 176.300 0.151 0.000 1.135 127 D CA -0.017 54.046 54.000 0.105 0.000 0.834 127 D CB 0.543 41.348 40.800 0.008 0.000 1.009 127 D HN 0.505 nan 8.370 nan 0.000 0.507 128 T N 0.763 115.384 114.554 0.112 0.000 3.011 128 T HA 0.458 4.808 4.350 -0.000 0.000 0.303 128 T C -1.523 173.147 174.700 -0.049 0.000 0.997 128 T CA -0.628 61.483 62.100 0.019 0.000 1.007 128 T CB 1.890 70.697 68.868 -0.102 0.000 1.017 128 T HN 0.059 nan 8.240 nan 0.000 0.443 129 L N 4.449 125.654 121.223 -0.031 0.000 2.333 129 L HA 0.662 5.002 4.340 -0.000 0.000 0.280 129 L C -1.251 175.560 176.870 -0.099 0.000 1.004 129 L CA -0.714 54.064 54.840 -0.104 0.000 0.820 129 L CB 0.944 42.922 42.059 -0.135 0.000 1.247 129 L HN 0.606 nan 8.230 nan 0.000 0.416 130 L N 5.936 127.077 121.223 -0.137 0.000 2.275 130 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 130 L C -0.620 176.200 176.870 -0.083 0.000 1.046 130 L CA -0.895 53.880 54.840 -0.109 0.000 0.805 130 L CB 1.550 43.533 42.059 -0.127 0.000 1.193 130 L HN 0.315 nan 8.230 nan 0.000 0.426 131 V N 2.626 122.501 119.914 -0.065 0.000 2.370 131 V HA 0.535 4.655 4.120 -0.000 0.000 0.283 131 V C 0.154 176.192 176.094 -0.092 0.000 1.023 131 V CA -0.206 62.049 62.300 -0.075 0.000 0.857 131 V CB 1.506 33.296 31.823 -0.056 0.000 0.985 131 V HN 0.969 nan 8.190 nan 0.000 0.443 132 S N 3.176 118.811 115.700 -0.109 0.000 2.651 132 S HA 1.023 5.493 4.470 -0.000 0.000 0.279 132 S C -0.111 174.404 174.600 -0.142 0.000 1.148 132 S CA 0.097 58.223 58.200 -0.124 0.000 0.837 132 S CB 2.240 65.393 63.200 -0.078 0.000 1.138 132 S HN 1.979 nan 8.310 nan 0.000 0.478 133 G N 0.152 108.860 108.800 -0.154 0.000 2.358 133 G HA2 0.281 4.241 3.960 -0.000 0.000 0.198 133 G HA3 0.281 4.241 3.960 -0.000 0.000 0.198 133 G C -0.352 174.429 174.900 -0.198 0.000 1.220 133 G CA -0.013 45.001 45.100 -0.143 0.000 1.187 133 G HN 1.622 nan 8.290 nan 0.000 0.544 134 T N 0.290 114.719 114.554 -0.210 0.000 2.868 134 T HA 0.624 4.974 4.350 -0.000 0.000 0.306 134 T C -0.828 173.690 174.700 -0.304 0.000 1.224 134 T CA 0.462 62.421 62.100 -0.234 0.000 1.012 134 T CB 1.568 70.341 68.868 -0.157 0.000 1.221 134 T HN 1.049 nan 8.240 nan 0.000 0.499 135 Q N 2.410 122.045 119.800 -0.276 0.000 2.257 135 Q HA 0.452 4.792 4.340 -0.000 0.000 0.262 135 Q C 0.248 176.160 176.000 -0.147 0.000 0.997 135 Q CA -0.936 54.759 55.803 -0.180 0.000 0.873 135 Q CB 1.429 30.107 28.738 -0.100 0.000 1.312 135 Q HN 0.741 nan 8.270 nan 0.000 0.450 136 Y N 1.383 121.617 120.300 -0.110 0.000 1.997 136 Y HA -0.274 4.276 4.550 0.000 0.000 0.265 136 Y C -0.348 175.476 175.900 -0.127 0.000 1.193 136 Y CA 2.908 60.948 58.100 -0.100 0.000 1.106 136 Y CB -1.017 37.399 38.460 -0.073 0.000 0.940 136 Y HN 0.683 nan 8.280 nan 0.000 0.494 137 P HA -0.040 nan 4.420 nan 0.000 0.229 137 P C -0.068 177.103 177.300 -0.214 0.000 1.160 137 P CA 1.434 64.497 63.100 -0.062 0.000 0.777 137 P CB 0.245 31.903 31.700 -0.070 0.000 0.814 138 N N -0.602 117.891 118.700 -0.346 0.000 2.683 138 N HA 0.040 4.780 4.740 -0.000 0.000 0.220 138 N C 1.807 177.052 175.510 -0.442 0.000 1.163 138 N CA 0.370 52.943 53.050 -0.795 0.000 1.149 138 N CB -1.065 36.789 38.487 -1.055 0.000 1.495 138 N HN -0.014 nan 8.380 nan 0.000 0.550 139 C N 1.431 120.561 119.300 -0.282 0.000 2.457 139 C HA 0.167 4.627 4.460 -0.000 0.000 0.278 139 C C 2.659 177.605 174.990 -0.075 0.000 1.309 139 C CA 0.008 58.984 59.018 -0.070 0.000 1.735 139 C CB -0.839 26.855 27.740 -0.076 0.000 1.992 139 C HN 0.414 nan 8.230 nan 0.000 0.493 140 I N 1.313 121.801 120.570 -0.136 0.000 2.113 140 I HA -0.173 3.997 4.170 -0.000 0.000 0.238 140 I C 2.717 178.809 176.117 -0.041 0.000 1.070 140 I CA 1.666 62.894 61.300 -0.120 0.000 1.332 140 I CB -1.327 36.532 38.000 -0.234 0.000 1.044 140 I HN 0.361 nan 8.210 nan 0.000 0.402 141 R N 0.721 121.208 120.500 -0.022 0.000 2.096 141 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 141 R C 2.382 178.704 176.300 0.036 0.000 1.127 141 R CA 1.586 57.695 56.100 0.015 0.000 0.968 141 R CB -0.496 29.809 30.300 0.008 0.000 0.861 141 R HN 0.426 nan 8.270 nan 0.000 0.440 142 G N -1.144 107.682 108.800 0.043 0.000 2.408 142 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 142 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 142 G C 1.268 176.258 174.900 0.151 0.000 1.150 142 G CA 1.136 46.307 45.100 0.119 0.000 0.776 142 G HN 0.330 nan 8.290 nan 0.000 0.542 143 T N 1.324 115.962 114.554 0.140 0.000 2.857 143 T HA 0.131 4.481 4.350 -0.000 0.000 0.266 143 T C 2.785 177.613 174.700 0.214 0.000 1.048 143 T CA 1.306 63.536 62.100 0.216 0.000 1.139 143 T CB -0.189 68.742 68.868 0.104 0.000 0.874 143 T HN 0.344 nan 8.240 nan 0.000 0.455 144 A N 0.835 123.723 122.820 0.114 0.000 1.898 144 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 144 A C 2.507 180.164 177.584 0.123 0.000 1.183 144 A CA 0.911 53.008 52.037 0.100 0.000 0.622 144 A CB -0.775 18.250 19.000 0.042 0.000 0.824 144 A HN 0.336 nan 8.150 nan 0.000 0.444 145 V N 0.668 120.641 119.914 0.098 0.000 2.515 145 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 145 V C 2.010 178.189 176.094 0.141 0.000 1.058 145 V CA 2.136 64.514 62.300 0.129 0.000 1.064 145 V CB -0.779 31.093 31.823 0.082 0.000 0.675 145 V HN 0.449 nan 8.190 nan 0.000 0.461 146 D N 0.697 121.131 120.400 0.058 0.000 2.144 146 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 146 D C 2.239 178.346 176.300 -0.322 0.000 0.978 146 D CA 1.586 55.515 54.000 -0.119 0.000 0.833 146 D CB -0.293 40.422 40.800 -0.140 0.000 0.961 146 D HN 0.427 nan 8.370 nan 0.000 0.470 147 A N 0.199 122.890 122.820 -0.214 0.000 1.933 147 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 147 A C 2.069 179.737 177.584 0.140 0.000 1.175 147 A CA 0.893 52.869 52.037 -0.102 0.000 0.628 147 A CB -0.912 18.174 19.000 0.144 0.000 0.814 147 A HN 0.271 nan 8.150 nan 0.000 0.444 148 F N 1.117 121.069 119.950 0.002 0.000 2.134 148 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 148 F C 2.426 178.211 175.800 -0.025 0.000 1.097 148 F CA 1.137 59.144 58.000 0.011 0.000 1.264 148 F CB -0.447 38.556 39.000 0.005 0.000 1.001 148 F HN 0.228 nan 8.300 nan 0.000 0.479 149 A N 0.328 123.077 122.820 -0.119 0.000 2.019 149 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 149 A C 2.059 179.507 177.584 -0.227 0.000 1.164 149 A CA 1.545 53.457 52.037 -0.208 0.000 0.644 149 A CB -1.085 17.870 19.000 -0.074 0.000 0.805 149 A HN 0.486 nan 8.150 nan 0.000 0.449 150 L N -1.242 119.868 121.223 -0.188 0.000 2.611 150 L HA 0.091 4.431 4.340 -0.000 0.000 0.229 150 L C -0.055 176.650 176.870 -0.276 0.000 1.137 150 L CA 0.183 54.916 54.840 -0.178 0.000 0.901 150 L CB -0.091 41.904 42.059 -0.106 0.000 1.098 150 L HN 0.273 nan 8.230 nan 0.000 0.456 151 D N -2.532 117.701 120.400 -0.279 0.000 2.954 151 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 151 D C -0.198 175.920 176.300 -0.304 0.000 1.022 151 D CA 0.801 54.608 54.000 -0.322 0.000 1.003 151 D CB -1.302 39.309 40.800 -0.316 0.000 1.073 151 D HN 0.158 nan 8.370 nan 0.000 0.438 152 Y N 1.120 121.368 120.300 -0.086 0.000 2.397 152 Y HA 0.290 4.840 4.550 -0.000 0.000 0.335 152 Y C 1.245 177.148 175.900 0.005 0.000 1.213 152 Y CA -0.013 58.072 58.100 -0.024 0.000 1.391 152 Y CB 0.507 38.980 38.460 0.022 0.000 1.293 152 Y HN -0.207 nan 8.280 nan 0.000 0.557 153 D N 1.812 122.312 120.400 0.166 0.000 2.317 153 D HA 0.271 4.911 4.640 -0.000 0.000 0.252 153 D C -0.934 175.448 176.300 0.137 0.000 1.174 153 D CA 0.116 54.191 54.000 0.126 0.000 0.866 153 D CB 1.052 41.888 40.800 0.059 0.000 1.127 153 D HN 0.130 nan 8.370 nan 0.000 0.467 154 V N 3.243 123.247 119.914 0.151 0.000 2.417 154 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 154 V C 0.053 176.173 176.094 0.044 0.000 1.024 154 V CA -0.818 61.544 62.300 0.104 0.000 0.861 154 V CB 2.013 33.923 31.823 0.145 0.000 0.985 154 V HN 0.220 nan 8.190 nan 0.000 0.436 155 V N 5.555 125.470 119.914 0.002 0.000 2.350 155 V HA 0.360 4.480 4.120 -0.000 0.000 0.285 155 V C -0.049 176.036 176.094 -0.015 0.000 1.014 155 V CA -0.678 61.616 62.300 -0.011 0.000 0.831 155 V CB 1.743 33.549 31.823 -0.030 0.000 1.000 155 V HN 0.605 nan 8.190 nan 0.000 0.433 156 V N 5.971 125.884 119.914 -0.001 0.000 2.427 156 V HA 0.180 4.300 4.120 -0.000 0.000 0.268 156 V C 0.312 176.414 176.094 0.013 0.000 1.046 156 V CA -0.314 61.986 62.300 0.002 0.000 0.970 156 V CB 1.548 33.392 31.823 0.034 0.000 1.001 156 V HN 0.639 nan 8.190 nan 0.000 0.476 157 V N 5.924 125.835 119.914 -0.005 0.000 2.356 157 V HA 0.080 4.200 4.120 -0.000 0.000 0.258 157 V C 1.577 177.685 176.094 0.023 0.000 1.065 157 V CA 0.468 62.774 62.300 0.011 0.000 0.935 157 V CB 0.606 32.433 31.823 0.007 0.000 1.061 157 V HN 1.104 nan 8.190 nan 0.000 0.484 158 T N 0.677 115.271 114.554 0.067 0.000 2.857 158 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 158 T C 1.119 175.903 174.700 0.140 0.000 1.048 158 T CA 1.174 63.364 62.100 0.150 0.000 1.139 158 T CB -0.226 68.726 68.868 0.140 0.000 0.874 158 T HN 0.701 nan 8.240 nan 0.000 0.455 159 D N 1.537 121.982 120.400 0.075 0.000 2.340 159 D HA 0.317 4.957 4.640 -0.000 0.000 0.220 159 D C 1.441 177.758 176.300 0.028 0.000 1.039 159 D CA 0.375 54.411 54.000 0.060 0.000 0.866 159 D CB -0.320 40.507 40.800 0.044 0.000 0.913 159 D HN 0.596 nan 8.370 nan 0.000 0.523 160 A N -0.485 122.335 122.820 0.001 0.000 2.387 160 A HA 0.362 4.681 4.320 -0.000 0.000 0.234 160 A C 0.361 177.881 177.584 -0.107 0.000 1.253 160 A CA -0.422 51.595 52.037 -0.033 0.000 0.894 160 A CB -0.110 18.876 19.000 -0.024 0.000 0.963 160 A HN 0.317 nan 8.150 nan 0.000 0.508 161 C N -0.045 119.152 119.300 -0.173 0.000 2.614 161 C HA 0.833 5.293 4.460 -0.000 0.000 0.320 161 C C 0.470 175.273 174.990 -0.311 0.000 1.200 161 C CA -0.327 58.423 59.018 -0.446 0.000 1.700 161 C CB 1.648 28.778 27.740 -1.016 0.000 2.275 161 C HN 0.587 nan 8.230 nan 0.000 0.492 162 S N 0.834 116.361 115.700 -0.287 0.000 2.661 162 S HA 0.977 5.447 4.470 -0.000 0.000 0.285 162 S C -0.813 173.875 174.600 0.147 0.000 1.138 162 S CA -0.434 57.781 58.200 0.024 0.000 0.855 162 S CB 1.845 65.048 63.200 0.004 0.000 1.136 162 S HN 1.459 nan 8.310 nan 0.000 0.484 163 A N 0.322 123.256 122.820 0.190 0.000 2.583 163 A HA 0.734 5.053 4.320 -0.000 0.000 0.289 163 A C 0.555 178.188 177.584 0.081 0.000 1.151 163 A CA -0.987 51.142 52.037 0.153 0.000 0.695 163 A CB 0.810 19.910 19.000 0.166 0.000 1.290 163 A HN 0.787 nan 8.150 nan 0.000 0.419 164 R N -0.533 120.002 120.500 0.058 0.000 2.092 164 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 164 R C 0.509 176.830 176.300 0.035 0.000 1.119 164 R CA 1.830 57.958 56.100 0.046 0.000 0.970 164 R CB -0.236 30.088 30.300 0.041 0.000 0.864 164 R HN 0.865 nan 8.270 nan 0.000 0.440 165 T N -3.257 111.313 114.554 0.026 0.000 2.906 165 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 165 T C -2.384 172.319 174.700 0.004 0.000 1.075 165 T CA -2.149 59.959 62.100 0.014 0.000 1.005 165 T CB 2.499 71.369 68.868 0.003 0.000 1.136 165 T HN -0.269 nan 8.240 nan 0.000 0.498 166 P HA 0.020 nan 4.420 nan 0.000 0.216 166 P C 1.797 179.066 177.300 -0.052 0.000 1.150 166 P CA 1.388 64.477 63.100 -0.019 0.000 0.837 166 P CB -0.443 31.251 31.700 -0.010 0.000 0.786 167 G N -0.145 108.629 108.800 -0.043 0.000 2.422 167 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 167 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 167 G C 1.633 176.484 174.900 -0.081 0.000 1.146 167 G CA 0.680 45.746 45.100 -0.056 0.000 0.769 167 G HN 0.187 nan 8.290 nan 0.000 0.547 168 V N 1.384 121.256 119.914 -0.070 0.000 2.358 168 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 168 V C 3.293 179.275 176.094 -0.187 0.000 1.047 168 V CA 1.882 64.131 62.300 -0.085 0.000 1.035 168 V CB -0.743 31.060 31.823 -0.033 0.000 0.658 168 V HN 0.477 nan 8.190 nan 0.000 0.452 169 A N -0.200 122.480 122.820 -0.234 0.000 1.865 169 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 169 A C 2.163 179.379 177.584 -0.613 0.000 1.191 169 A CA 2.079 53.738 52.037 -0.629 0.000 0.623 169 A CB -0.582 18.208 19.000 -0.351 0.000 0.826 169 A HN 0.592 nan 8.150 nan 0.000 0.444 170 E N 0.091 120.104 120.200 -0.313 0.000 2.070 170 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 170 E C 2.410 178.887 176.600 -0.206 0.000 1.004 170 E CA 1.848 58.112 56.400 -0.226 0.000 0.805 170 E CB -0.197 29.425 29.700 -0.130 0.000 0.744 170 E HN 0.817 nan 8.360 nan 0.000 0.451 171 S N 0.590 116.183 115.700 -0.177 0.000 2.402 171 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 171 S C 1.689 176.201 174.600 -0.147 0.000 1.021 171 S CA 0.887 59.008 58.200 -0.131 0.000 0.974 171 S CB -0.208 62.935 63.200 -0.093 0.000 0.800 171 S HN 0.199 nan 8.310 nan 0.000 0.484 172 N N 1.576 120.147 118.700 -0.215 0.000 2.171 172 N HA 0.093 4.833 4.740 -0.000 0.000 0.184 172 N C 1.817 177.226 175.510 -0.168 0.000 1.021 172 N CA 1.421 54.366 53.050 -0.176 0.000 0.854 172 N CB -0.315 38.085 38.487 -0.144 0.000 0.994 172 N HN 0.442 nan 8.380 nan 0.000 0.426 173 I N 2.028 122.430 120.570 -0.281 0.000 2.127 173 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 173 I C 1.809 177.864 176.117 -0.105 0.000 1.075 173 I CA 1.088 62.292 61.300 -0.159 0.000 1.334 173 I CB -0.369 37.520 38.000 -0.185 0.000 1.040 173 I HN 0.099 nan 8.210 nan 0.000 0.405 174 N N 0.783 119.416 118.700 -0.112 0.000 2.104 174 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 174 N C 0.641 176.106 175.510 -0.075 0.000 1.024 174 N CA 1.050 54.051 53.050 -0.082 0.000 0.853 174 N CB -0.713 37.728 38.487 -0.076 0.000 1.008 174 N HN 0.324 nan 8.380 nan 0.000 0.424 181 I N 2.589 122.946 120.570 -0.355 0.000 2.395 181 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 181 I C 0.344 176.404 176.117 -0.094 0.000 1.023 181 I CA -0.181 60.981 61.300 -0.231 0.000 1.350 181 I CB 1.494 39.322 38.000 -0.286 0.000 1.409 181 I HN -0.118 nan 8.210 nan 0.000 0.507 182 T N 5.574 120.109 114.554 -0.031 0.000 2.779 182 T HA 0.148 4.498 4.350 -0.000 0.000 0.296 182 T C -0.395 174.300 174.700 -0.008 0.000 0.938 182 T CA -0.090 62.003 62.100 -0.012 0.000 1.119 182 T CB -0.140 68.731 68.868 0.005 0.000 0.891 182 T HN 0.550 nan 8.240 nan 0.000 0.526 183 C N 4.994 124.292 119.300 -0.005 0.000 2.356 183 C HA 0.710 5.170 4.460 -0.000 0.000 0.324 183 C C 0.218 175.219 174.990 0.018 0.000 1.167 183 C CA -0.991 58.037 59.018 0.016 0.000 1.420 183 C CB -0.877 26.872 27.740 0.015 0.000 2.036 183 C HN 0.841 nan 8.230 nan 0.000 0.435 184 V N 1.871 121.800 119.914 0.025 0.000 3.078 184 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 184 V C -3.070 173.044 176.094 0.033 0.000 1.138 184 V CA -2.415 59.900 62.300 0.025 0.000 1.007 184 V CB 1.909 33.744 31.823 0.020 0.000 1.045 184 V HN 0.453 nan 8.190 nan 0.000 0.432 185 P HA 0.335 nan 4.420 nan 0.000 0.276 185 P C 0.673 177.995 177.300 0.036 0.000 1.261 185 P CA -0.482 62.639 63.100 0.035 0.000 0.800 185 P CB 0.788 32.507 31.700 0.030 0.000 1.066 186 L N 1.539 122.785 121.223 0.038 0.000 2.079 186 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 186 L C 1.931 178.829 176.870 0.047 0.000 1.081 186 L CA 2.795 57.662 54.840 0.045 0.000 0.752 186 L CB -1.947 40.137 42.059 0.041 0.000 0.896 186 L HN 0.485 nan 8.230 nan 0.000 0.433 187 T N -3.466 111.110 114.554 0.037 0.000 3.007 187 T HA 0.029 4.379 4.350 -0.000 0.000 0.270 187 T C 1.565 176.287 174.700 0.036 0.000 1.107 187 T CA 0.694 62.814 62.100 0.034 0.000 1.118 187 T CB -0.593 68.291 68.868 0.026 0.000 0.889 187 T HN 0.371 nan 8.240 nan 0.000 0.506 188 A N 0.286 123.127 122.820 0.036 0.000 2.275 188 A HA 0.528 4.848 4.320 -0.000 0.000 0.212 188 A C 1.927 179.536 177.584 0.042 0.000 1.201 188 A CA -0.096 51.961 52.037 0.034 0.000 0.843 188 A CB -0.484 18.532 19.000 0.027 0.000 0.873 188 A HN 0.434 nan 8.150 nan 0.000 0.492 189 L N -0.148 121.109 121.223 0.057 0.000 2.044 189 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 189 L C 1.544 178.464 176.870 0.084 0.000 1.075 189 L CA 2.252 57.134 54.840 0.070 0.000 0.747 189 L CB -0.447 41.673 42.059 0.101 0.000 0.903 189 L HN 0.293 nan 8.230 nan 0.000 0.435 190 D N 0.060 120.519 120.400 0.099 0.000 2.133 190 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 190 D C 1.780 178.121 176.300 0.068 0.000 0.997 190 D CA 1.557 55.617 54.000 0.100 0.000 0.840 190 D CB -0.312 40.537 40.800 0.083 0.000 0.947 190 D HN 0.425 nan 8.370 nan 0.000 0.452 191 D N 0.186 120.616 120.400 0.051 0.000 2.104 191 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 191 D C 2.314 178.634 176.300 0.033 0.000 0.994 191 D CA 0.511 54.534 54.000 0.037 0.000 0.830 191 D CB -0.325 40.493 40.800 0.030 0.000 0.959 191 D HN 0.089 nan 8.370 nan 0.000 0.452 192 V N 1.176 121.109 119.914 0.031 0.000 2.343 192 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 192 V C 2.616 178.720 176.094 0.017 0.000 1.051 192 V CA 1.110 63.423 62.300 0.021 0.000 1.036 192 V CB -0.385 31.447 31.823 0.015 0.000 0.654 192 V HN 0.196 nan 8.190 nan 0.000 0.451 193 L N -0.039 121.198 121.223 0.024 0.000 2.156 193 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 193 L C 2.624 179.513 176.870 0.031 0.000 1.095 193 L CA 1.269 56.119 54.840 0.016 0.000 0.770 193 L CB -0.728 41.350 42.059 0.032 0.000 0.914 193 L HN 0.350 nan 8.230 nan 0.000 0.439 194 A N -0.011 122.834 122.820 0.042 0.000 2.067 194 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 194 A C 1.451 179.050 177.584 0.026 0.000 1.158 194 A CA 0.360 52.421 52.037 0.039 0.000 0.661 194 A CB -0.359 18.665 19.000 0.040 0.000 0.801 194 A HN 0.288 nan 8.150 nan 0.000 0.452 195 R N 0.000 120.513 120.500 0.021 0.000 2.786 195 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 195 R CA 0.000 56.110 56.100 0.017 0.000 0.921 195 R CB 0.000 30.309 30.300 0.015 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535