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 3puf_1_F DATA FIRST_RESID 8 DATA SEQUENCE AIERHRVHLR SATLRDAVPA TLHLLPCEVA VDGPAPVGRF FTPAIRQGPE DATA SEQUENCE GLEVSFRGRC LRGEEVAVPP GLVGYVMVTE EXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXFD RFIGATANFS RFTLWGLETI PGPDAKVRGA LTWPSLAAAI DATA SEQUENCE HAQVP 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.610 177.584 0.044 0.000 1.274 8 A CA 0.000 52.041 52.037 0.007 0.000 0.836 8 A CB 0.000 19.017 19.000 0.028 0.000 0.831 9 I N 0.372 120.976 120.570 0.056 0.000 2.439 9 I HA 0.017 4.186 4.170 -0.002 0.000 0.251 9 I C 1.884 178.028 176.117 0.046 0.000 1.139 9 I CA 2.479 63.826 61.300 0.077 0.000 1.438 9 I CB -0.980 37.048 38.000 0.047 0.000 1.085 9 I HN 0.445 nan 8.210 nan 0.000 0.427 10 E N 0.323 120.530 120.200 0.011 0.000 2.274 10 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 10 E C 2.265 178.822 176.600 -0.072 0.000 0.996 10 E CA 0.551 56.939 56.400 -0.019 0.000 0.840 10 E CB -0.207 29.498 29.700 0.009 0.000 0.772 10 E HN 0.681 nan 8.360 nan 0.000 0.491 11 R N 0.160 120.604 120.500 -0.093 0.000 2.115 11 R HA -0.043 4.296 4.340 -0.002 0.000 0.226 11 R C 1.672 177.827 176.300 -0.241 0.000 1.100 11 R CA 0.748 56.738 56.100 -0.183 0.000 0.980 11 R CB -0.207 29.945 30.300 -0.246 0.000 0.875 11 R HN 0.345 nan 8.270 nan 0.000 0.445 12 H N 0.727 119.756 119.070 -0.069 0.000 2.553 12 H HA 0.092 4.648 4.556 0.001 0.000 0.265 12 H C 0.232 175.494 175.328 -0.110 0.000 0.964 12 H CA 0.199 56.203 56.048 -0.073 0.000 1.156 12 H CB 0.386 30.116 29.762 -0.054 0.000 1.411 12 H HN 0.166 nan 8.280 nan 0.000 0.558 13 R N 0.115 120.570 120.500 -0.074 0.000 2.494 13 R HA 0.558 4.897 4.340 -0.002 0.000 0.305 13 R C -1.381 174.686 176.300 -0.388 0.000 0.959 13 R CA -0.696 55.275 56.100 -0.215 0.000 0.864 13 R CB 1.940 32.099 30.300 -0.236 0.000 1.159 13 R HN -0.240 nan 8.270 nan 0.000 0.446 14 V N 4.136 123.825 119.914 -0.375 0.000 2.350 14 V HA 0.226 4.345 4.120 -0.002 0.000 0.285 14 V C -0.112 175.727 176.094 -0.425 0.000 1.014 14 V CA -0.924 61.148 62.300 -0.380 0.000 0.831 14 V CB 0.997 32.713 31.823 -0.179 0.000 1.000 14 V HN 0.749 nan 8.190 nan 0.000 0.433 15 H N 4.883 123.727 119.070 -0.378 0.000 2.803 15 H HA 0.226 4.781 4.556 -0.002 0.000 0.330 15 H C -0.207 175.034 175.328 -0.145 0.000 1.057 15 H CA -0.186 55.644 56.048 -0.363 0.000 1.458 15 H CB 1.668 31.014 29.762 -0.694 0.000 1.470 15 H HN 0.366 nan 8.280 nan 0.000 0.560 16 L N 4.927 126.197 121.223 0.079 0.000 2.262 16 L HA 0.215 4.554 4.340 -0.002 0.000 0.288 16 L C 0.184 177.124 176.870 0.117 0.000 1.035 16 L CA -0.531 54.357 54.840 0.080 0.000 0.820 16 L CB 0.171 42.238 42.059 0.013 0.000 1.204 16 L HN 0.548 nan 8.230 nan 0.000 0.424 17 R N 3.481 124.075 120.500 0.156 0.000 2.446 17 R HA 0.013 4.352 4.340 -0.002 0.000 0.325 17 R C 1.199 177.507 176.300 0.014 0.000 0.997 17 R CA -0.141 56.023 56.100 0.107 0.000 1.010 17 R CB 0.517 30.864 30.300 0.078 0.000 0.946 17 R HN 0.686 nan 8.270 nan 0.000 0.422 18 S N 2.690 118.395 115.700 0.009 0.000 2.368 18 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 18 S C 2.015 176.592 174.600 -0.038 0.000 1.030 18 S CA 1.412 59.598 58.200 -0.023 0.000 0.999 18 S CB 0.045 63.241 63.200 -0.006 0.000 0.844 18 S HN 0.782 nan 8.310 nan 0.000 0.459 19 A N 1.759 124.564 122.820 -0.024 0.000 1.972 19 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 19 A C 2.404 179.970 177.584 -0.030 0.000 1.169 19 A CA 1.968 53.991 52.037 -0.023 0.000 0.635 19 A CB -1.346 17.642 19.000 -0.019 0.000 0.810 19 A HN 0.646 nan 8.150 nan 0.000 0.446 20 T N -0.676 113.852 114.554 -0.043 0.000 2.833 20 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 20 T C 1.246 175.899 174.700 -0.079 0.000 1.054 20 T CA 1.392 63.463 62.100 -0.048 0.000 1.135 20 T CB -0.756 68.084 68.868 -0.047 0.000 0.869 20 T HN 0.586 nan 8.240 nan 0.000 0.466 21 L N -1.274 119.860 121.223 -0.148 0.000 2.783 21 L HA 0.537 4.876 4.340 -0.002 0.000 0.236 21 L C 0.708 177.560 176.870 -0.030 0.000 1.225 21 L CA -0.577 54.131 54.840 -0.220 0.000 1.026 21 L CB -0.222 41.431 42.059 -0.678 0.000 1.314 21 L HN -0.082 nan 8.230 nan 0.000 0.489 22 R N 1.278 121.778 120.500 -0.001 0.000 2.360 22 R HA 0.188 4.527 4.340 -0.002 0.000 0.318 22 R C -0.614 175.708 176.300 0.036 0.000 0.950 22 R CA -0.551 55.564 56.100 0.025 0.000 0.837 22 R CB 0.977 31.282 30.300 0.009 0.000 1.165 22 R HN 0.217 nan 8.270 nan 0.000 0.458 23 D N 1.590 122.020 120.400 0.050 0.000 2.689 23 D HA -0.182 4.457 4.640 -0.002 0.000 0.237 23 D C -0.382 175.950 176.300 0.052 0.000 1.148 23 D CA 1.133 55.160 54.000 0.046 0.000 0.656 23 D CB -0.305 40.514 40.800 0.031 0.000 1.050 23 D HN 0.652 nan 8.370 nan 0.000 0.426 24 A N -0.143 122.724 122.820 0.077 0.000 2.366 24 A HA 0.410 4.729 4.320 -0.002 0.000 0.249 24 A C 0.620 178.251 177.584 0.078 0.000 1.084 24 A CA -0.206 51.882 52.037 0.084 0.000 0.794 24 A CB 1.255 20.332 19.000 0.129 0.000 1.034 24 A HN 0.253 nan 8.150 nan 0.000 0.491 25 V N 2.622 122.581 119.914 0.074 0.000 2.555 25 V HA 0.335 4.454 4.120 -0.002 0.000 0.286 25 V C -2.153 173.991 176.094 0.084 0.000 1.044 25 V CA -1.753 60.587 62.300 0.068 0.000 1.026 25 V CB 0.821 32.679 31.823 0.058 0.000 0.981 25 V HN 0.777 nan 8.190 nan 0.000 0.480 26 P HA 0.319 nan 4.420 nan 0.000 0.267 26 P C -0.912 176.449 177.300 0.102 0.000 1.205 26 P CA 0.122 63.278 63.100 0.092 0.000 0.765 26 P CB 0.750 32.495 31.700 0.075 0.000 0.828 27 A N 2.788 125.688 122.820 0.134 0.000 2.325 27 A HA 0.626 4.945 4.320 -0.002 0.000 0.333 27 A C -0.190 177.442 177.584 0.080 0.000 1.155 27 A CA -0.378 51.727 52.037 0.112 0.000 0.814 27 A CB 0.567 19.645 19.000 0.130 0.000 1.206 27 A HN 0.422 nan 8.150 nan 0.000 0.482 28 T N 2.545 117.125 114.554 0.043 0.000 2.753 28 T HA 0.482 4.831 4.350 -0.002 0.000 0.297 28 T C -0.640 174.011 174.700 -0.081 0.000 0.981 28 T CA 0.145 62.241 62.100 -0.006 0.000 0.956 28 T CB -0.157 68.750 68.868 0.065 0.000 0.936 28 T HN 0.355 nan 8.240 nan 0.000 0.463 29 L N 4.712 125.804 121.223 -0.217 0.000 2.307 29 L HA 0.423 4.762 4.340 -0.002 0.000 0.284 29 L C -0.022 176.702 176.870 -0.243 0.000 1.023 29 L CA -0.427 54.262 54.840 -0.251 0.000 0.810 29 L CB 0.974 42.731 42.059 -0.503 0.000 1.231 29 L HN 0.611 nan 8.230 nan 0.000 0.423 30 H N 4.379 123.487 119.070 0.064 0.000 2.658 30 H HA 0.371 4.926 4.556 -0.002 0.000 0.337 30 H C -1.115 174.303 175.328 0.149 0.000 1.009 30 H CA -0.805 55.373 56.048 0.216 0.000 1.231 30 H CB 2.529 32.410 29.762 0.199 0.000 1.508 30 H HN 0.323 nan 8.280 nan 0.000 0.517 31 L N 4.927 126.378 121.223 0.380 0.000 2.255 31 L HA 0.303 4.642 4.340 -0.002 0.000 0.289 31 L C -0.933 176.107 176.870 0.284 0.000 1.046 31 L CA -0.295 54.692 54.840 0.244 0.000 0.816 31 L CB 0.283 42.500 42.059 0.263 0.000 1.197 31 L HN 0.432 nan 8.230 nan 0.000 0.427 32 L N 7.237 128.520 121.223 0.101 0.000 2.334 32 L HA 0.477 4.816 4.340 -0.002 0.000 0.277 32 L C -1.124 175.775 176.870 0.048 0.000 1.075 32 L CA -1.384 53.467 54.840 0.018 0.000 0.804 32 L CB 0.917 42.817 42.059 -0.264 0.000 1.174 32 L HN 0.535 nan 8.230 nan 0.000 0.438 33 P HA 0.003 nan 4.420 nan 0.000 0.245 33 P C -0.189 177.142 177.300 0.052 0.000 1.212 33 P CA 0.074 63.224 63.100 0.082 0.000 0.774 33 P CB -0.139 31.629 31.700 0.114 0.000 0.999 34 C N -1.379 117.934 119.300 0.022 0.000 2.529 34 C HA 0.749 5.208 4.460 -0.002 0.000 0.329 34 C C -0.030 174.966 174.990 0.010 0.000 1.194 34 C CA -1.249 57.791 59.018 0.038 0.000 1.779 34 C CB 1.387 29.188 27.740 0.100 0.000 2.322 34 C HN 0.009 nan 8.230 nan 0.000 0.500 35 E N 1.146 121.361 120.200 0.026 0.000 2.115 35 E HA 0.542 4.891 4.350 -0.002 0.000 0.282 35 E C -0.917 175.698 176.600 0.025 0.000 0.987 35 E CA -0.385 56.022 56.400 0.012 0.000 0.797 35 E CB 0.944 30.651 29.700 0.012 0.000 1.086 35 E HN 0.636 nan 8.360 nan 0.000 0.397 36 V N 4.993 124.913 119.914 0.010 0.000 2.318 36 V HA 0.357 4.476 4.120 -0.002 0.000 0.271 36 V C 1.044 177.142 176.094 0.006 0.000 1.030 36 V CA -0.115 62.200 62.300 0.024 0.000 0.844 36 V CB 0.855 32.688 31.823 0.018 0.000 1.015 36 V HN 0.886 nan 8.190 nan 0.000 0.460 37 A N 4.357 127.182 122.820 0.008 0.000 2.253 37 A HA 0.205 4.524 4.320 -0.002 0.000 0.203 37 A C 0.551 178.133 177.584 -0.004 0.000 1.272 37 A CA 0.784 52.822 52.037 0.001 0.000 0.847 37 A CB -0.230 18.771 19.000 0.001 0.000 0.772 37 A HN 0.620 nan 8.150 nan 0.000 0.494 38 V N -0.547 119.364 119.914 -0.005 0.000 2.962 38 V HA 0.505 4.625 4.120 -0.002 0.000 0.313 38 V C -1.854 174.233 176.094 -0.012 0.000 1.099 38 V CA -0.908 61.387 62.300 -0.009 0.000 0.971 38 V CB 2.499 34.316 31.823 -0.009 0.000 1.028 38 V HN 0.448 nan 8.190 nan 0.000 0.430 39 D N 2.906 123.299 120.400 -0.011 0.000 2.649 39 D HA 0.827 5.467 4.640 -0.002 0.000 0.249 39 D C 0.082 176.377 176.300 -0.007 0.000 1.112 39 D CA 0.503 54.496 54.000 -0.011 0.000 0.850 39 D CB 1.850 42.645 40.800 -0.008 0.000 1.399 39 D HN 1.054 nan 8.370 nan 0.000 0.503 40 G N 1.432 110.228 108.800 -0.007 0.000 2.339 40 G HA2 0.306 4.265 3.960 -0.002 0.000 0.275 40 G HA3 0.306 4.265 3.960 -0.002 0.000 0.275 40 G C -2.625 172.274 174.900 -0.002 0.000 1.323 40 G CA -0.975 44.123 45.100 -0.002 0.000 0.927 40 G HN 0.487 nan 8.290 nan 0.000 0.486 41 P HA 0.803 nan 4.420 nan 0.000 0.278 41 P C -0.526 176.779 177.300 0.008 0.000 1.258 41 P CA 0.038 63.144 63.100 0.010 0.000 0.811 41 P CB 1.587 33.298 31.700 0.018 0.000 1.063 42 A N 1.478 124.308 122.820 0.016 0.000 2.566 42 A HA 0.550 4.869 4.320 -0.002 0.000 0.297 42 A C -2.737 174.885 177.584 0.065 0.000 1.059 42 A CA -0.943 51.107 52.037 0.021 0.000 0.691 42 A CB 0.975 19.970 19.000 -0.009 0.000 1.282 42 A HN 0.536 nan 8.150 nan 0.000 0.401 43 P HA 0.212 nan 4.420 nan 0.000 0.230 43 P C 0.815 178.262 177.300 0.245 0.000 1.791 43 P CA -0.006 63.212 63.100 0.197 0.000 1.020 43 P CB 0.165 32.039 31.700 0.290 0.000 1.977 44 V N 1.942 121.949 119.914 0.155 0.000 2.295 44 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 44 V C 2.634 178.846 176.094 0.198 0.000 1.049 44 V CA 2.583 64.977 62.300 0.157 0.000 1.024 44 V CB -1.319 30.543 31.823 0.065 0.000 0.648 44 V HN 0.462 nan 8.190 nan 0.000 0.447 45 G N -1.354 107.535 108.800 0.148 0.000 2.625 45 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.214 45 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.214 45 G C 1.715 176.665 174.900 0.083 0.000 1.132 45 G CA 0.438 45.609 45.100 0.117 0.000 0.782 45 G HN 0.417 nan 8.290 nan 0.000 0.538 46 R N -1.447 119.111 120.500 0.097 0.000 2.084 46 R HA 0.328 4.667 4.340 -0.002 0.000 0.209 46 R C 1.852 178.100 176.300 -0.087 0.000 1.173 46 R CA 0.359 56.446 56.100 -0.022 0.000 1.053 46 R CB -0.067 30.211 30.300 -0.037 0.000 0.948 46 R HN 0.340 nan 8.270 nan 0.000 0.460 47 F N -1.458 118.532 119.950 0.068 0.000 2.317 47 F HA 0.128 4.654 4.527 -0.001 0.000 0.290 47 F C 1.642 177.506 175.800 0.106 0.000 1.075 47 F CA 0.434 58.479 58.000 0.074 0.000 1.380 47 F CB -0.112 38.939 39.000 0.086 0.000 1.093 47 F HN -0.041 nan 8.300 nan 0.000 0.524 48 F N 1.147 121.185 119.950 0.147 0.000 2.085 48 F HA -0.106 4.420 4.527 -0.001 0.000 0.284 48 F C 2.604 178.386 175.800 -0.030 0.000 1.127 48 F CA 1.973 59.973 58.000 0.001 0.000 1.164 48 F CB -0.988 37.948 39.000 -0.107 0.000 1.035 48 F HN -0.181 nan 8.300 nan 0.000 0.481 49 T N 1.604 116.252 114.554 0.156 0.000 2.649 49 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 49 T C -0.580 174.128 174.700 0.013 0.000 1.036 49 T CA 1.907 64.061 62.100 0.090 0.000 1.157 49 T CB -2.047 66.914 68.868 0.154 0.000 0.861 49 T HN 0.298 nan 8.240 nan 0.000 0.445 50 P HA 0.297 nan 4.420 nan 0.000 0.231 50 P C 1.141 178.411 177.300 -0.050 0.000 1.168 50 P CA 0.816 63.905 63.100 -0.019 0.000 0.779 50 P CB -0.142 31.544 31.700 -0.022 0.000 0.844 51 A N -0.105 122.659 122.820 -0.093 0.000 2.169 51 A HA 0.103 4.422 4.320 -0.002 0.000 0.212 51 A C 1.267 178.751 177.584 -0.168 0.000 1.153 51 A CA -0.065 51.897 52.037 -0.125 0.000 0.756 51 A CB -0.976 17.941 19.000 -0.138 0.000 0.813 51 A HN 0.137 nan 8.150 nan 0.000 0.471 52 I N 1.326 121.786 120.570 -0.183 0.000 2.598 52 I HA 0.079 4.248 4.170 -0.002 0.000 0.284 52 I C 0.253 176.362 176.117 -0.013 0.000 1.140 52 I CA 0.296 61.529 61.300 -0.111 0.000 1.420 52 I CB 0.363 38.346 38.000 -0.028 0.000 1.387 52 I HN 0.212 nan 8.210 nan 0.000 0.553 53 R N 4.715 125.228 120.500 0.021 0.000 2.437 53 R HA 0.305 4.644 4.340 -0.002 0.000 0.310 53 R C -0.663 175.667 176.300 0.051 0.000 0.955 53 R CA -0.983 55.134 56.100 0.027 0.000 0.851 53 R CB 1.745 32.053 30.300 0.014 0.000 1.161 53 R HN 0.407 nan 8.270 nan 0.000 0.446 54 Q N 1.684 121.506 119.800 0.036 0.000 2.472 54 Q HA 0.273 4.612 4.340 -0.002 0.000 0.227 54 Q C -0.680 175.332 176.000 0.020 0.000 1.156 54 Q CA -0.088 55.732 55.803 0.030 0.000 0.924 54 Q CB 0.963 29.714 28.738 0.022 0.000 1.354 54 Q HN 0.824 nan 8.270 nan 0.000 0.525 55 G N 4.560 113.373 108.800 0.023 0.000 3.164 55 G HA2 0.458 4.417 3.960 -0.002 0.000 0.312 55 G HA3 0.458 4.417 3.960 -0.002 0.000 0.312 55 G C -2.734 172.174 174.900 0.012 0.000 1.530 55 G CA -1.379 43.731 45.100 0.017 0.000 1.079 55 G HN 0.485 nan 8.290 nan 0.000 0.527 56 P HA 0.320 nan 4.420 nan 0.000 0.264 56 P C 0.395 177.696 177.300 0.001 0.000 1.183 56 P CA 0.291 63.390 63.100 -0.002 0.000 0.763 56 P CB 0.544 32.241 31.700 -0.006 0.000 0.807 57 E N 2.471 122.670 120.200 -0.000 0.000 2.257 57 E HA 0.483 4.832 4.350 -0.002 0.000 0.278 57 E C 0.848 177.441 176.600 -0.012 0.000 1.049 57 E CA -0.066 56.328 56.400 -0.009 0.000 0.876 57 E CB -0.434 29.260 29.700 -0.010 0.000 1.035 57 E HN 0.880 nan 8.360 nan 0.000 0.419 58 G N 0.797 109.579 108.800 -0.029 0.000 2.880 58 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.617 58 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.617 58 G C 0.065 174.950 174.900 -0.026 0.000 1.493 58 G CA -0.280 44.789 45.100 -0.052 0.000 0.916 58 G HN 1.069 nan 8.290 nan 0.000 0.553 59 L N 0.798 121.985 121.223 -0.060 0.000 2.439 59 L HA 0.590 4.929 4.340 -0.002 0.000 0.269 59 L C 1.040 178.019 176.870 0.182 0.000 1.179 59 L CA 0.727 55.586 54.840 0.031 0.000 0.828 59 L CB 0.569 42.610 42.059 -0.031 0.000 1.106 59 L HN 1.158 nan 8.230 nan 0.000 0.467 60 E N 2.533 122.881 120.200 0.248 0.000 2.263 60 E HA 0.661 5.010 4.350 -0.002 0.000 0.268 60 E C -1.415 175.263 176.600 0.131 0.000 0.884 60 E CA -0.466 56.081 56.400 0.245 0.000 0.766 60 E CB 2.273 32.043 29.700 0.116 0.000 1.196 60 E HN 0.372 nan 8.360 nan 0.000 0.416 61 V N 1.097 121.014 119.914 0.005 0.000 3.049 61 V HA 0.794 4.913 4.120 -0.002 0.000 0.309 61 V C -0.758 175.210 176.094 -0.210 0.000 1.148 61 V CA -0.411 61.711 62.300 -0.296 0.000 0.990 61 V CB 2.673 33.988 31.823 -0.847 0.000 1.039 61 V HN 0.847 nan 8.190 nan 0.000 0.430 62 S N 4.268 119.873 115.700 -0.159 0.000 2.475 62 S HA 0.714 5.183 4.470 -0.002 0.000 0.298 62 S C -1.157 173.480 174.600 0.063 0.000 1.119 62 S CA -0.253 57.926 58.200 -0.033 0.000 1.085 62 S CB 1.306 64.493 63.200 -0.022 0.000 1.028 62 S HN 0.610 nan 8.310 nan 0.000 0.489 63 F N 3.700 123.625 119.950 -0.041 0.000 2.507 63 F HA 0.466 4.992 4.527 -0.001 0.000 0.328 63 F C 0.625 176.416 175.800 -0.014 0.000 1.136 63 F CA -0.674 57.328 58.000 0.003 0.000 0.930 63 F CB 0.760 39.779 39.000 0.031 0.000 1.166 63 F HN 0.569 nan 8.300 nan 0.000 0.436 64 R N 4.012 124.131 120.500 -0.635 0.000 3.627 64 R HA -0.205 4.134 4.340 -0.002 0.000 0.281 64 R C 0.911 177.091 176.300 -0.200 0.000 1.140 64 R CA 0.979 56.789 56.100 -0.484 0.000 0.761 64 R CB -2.166 27.782 30.300 -0.585 0.000 1.181 64 R HN 1.581 nan 8.270 nan 0.000 0.472 65 G N -0.433 108.294 108.800 -0.123 0.000 2.143 65 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.249 65 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.249 65 G C 0.092 174.979 174.900 -0.021 0.000 0.981 65 G CA 0.601 45.666 45.100 -0.057 0.000 0.665 65 G HN 0.425 nan 8.290 nan 0.000 0.528 66 R N -0.754 119.747 120.500 0.001 0.000 2.562 66 R HA 0.527 4.866 4.340 -0.002 0.000 0.298 66 R C 0.132 176.469 176.300 0.062 0.000 0.961 66 R CA -0.417 55.707 56.100 0.039 0.000 0.881 66 R CB 1.737 32.072 30.300 0.059 0.000 1.159 66 R HN 0.302 nan 8.270 nan 0.000 0.450 67 C N 5.456 124.790 119.300 0.056 0.000 2.629 67 C HA 0.336 4.795 4.460 -0.002 0.000 0.410 67 C C 0.046 175.097 174.990 0.102 0.000 1.339 67 C CA -0.201 58.855 59.018 0.064 0.000 1.810 67 C CB -1.027 26.746 27.740 0.055 0.000 2.549 67 C HN 0.592 nan 8.230 nan 0.000 0.589 68 L N 7.128 128.420 121.223 0.116 0.000 2.346 68 L HA 0.684 5.023 4.340 -0.002 0.000 0.274 68 L C 0.084 177.182 176.870 0.381 0.000 1.007 68 L CA -0.617 54.358 54.840 0.226 0.000 0.818 68 L CB 1.368 43.507 42.059 0.133 0.000 1.284 68 L HN 0.617 nan 8.230 nan 0.000 0.424 69 R N 1.345 122.111 120.500 0.443 0.000 2.538 69 R HA 0.720 5.060 4.340 -0.002 0.000 0.292 69 R C -0.576 175.819 176.300 0.159 0.000 1.008 69 R CA -0.590 55.701 56.100 0.320 0.000 0.896 69 R CB 2.505 32.894 30.300 0.148 0.000 1.187 69 R HN 0.867 nan 8.270 nan 0.000 0.440 70 G N 1.210 109.872 108.800 -0.230 0.000 2.727 70 G HA2 0.564 4.523 3.960 -0.002 0.000 0.289 70 G HA3 0.564 4.523 3.960 -0.002 0.000 0.289 70 G C -1.471 173.083 174.900 -0.577 0.000 1.418 70 G CA -0.628 44.079 45.100 -0.655 0.000 0.818 70 G HN 0.571 nan 8.290 nan 0.000 0.486 71 E N -0.964 118.913 120.200 -0.538 0.000 2.413 71 E HA 0.527 4.876 4.350 -0.002 0.000 0.277 71 E C -1.353 175.013 176.600 -0.390 0.000 0.958 71 E CA -0.899 55.277 56.400 -0.374 0.000 0.779 71 E CB 2.312 31.867 29.700 -0.242 0.000 1.278 71 E HN 0.214 nan 8.360 nan 0.000 0.456 72 E N 1.203 121.230 120.200 -0.289 0.000 2.029 72 E HA 0.183 4.532 4.350 -0.002 0.000 0.276 72 E C -1.104 175.318 176.600 -0.297 0.000 1.163 72 E CA -0.179 56.059 56.400 -0.271 0.000 0.909 72 E CB 0.751 30.353 29.700 -0.163 0.000 1.046 72 E HN 0.366 nan 8.360 nan 0.000 0.406 73 V N 3.744 123.373 119.914 -0.475 0.000 2.432 73 V HA 0.514 4.633 4.120 -0.002 0.000 0.275 73 V C 0.400 176.291 176.094 -0.339 0.000 1.043 73 V CA -0.654 61.357 62.300 -0.483 0.000 0.925 73 V CB 1.150 32.525 31.823 -0.746 0.000 0.985 73 V HN 0.749 nan 8.190 nan 0.000 0.466 74 A N 4.827 127.568 122.820 -0.131 0.000 2.306 74 A HA 0.683 5.002 4.320 -0.002 0.000 0.314 74 A C -0.165 177.463 177.584 0.073 0.000 1.164 74 A CA -0.513 51.518 52.037 -0.009 0.000 0.822 74 A CB 0.922 19.911 19.000 -0.018 0.000 1.130 74 A HN 0.670 nan 8.150 nan 0.000 0.496 75 V N 5.084 125.076 119.914 0.131 0.000 2.485 75 V HA 0.119 4.238 4.120 -0.002 0.000 0.287 75 V C -1.568 174.550 176.094 0.041 0.000 1.022 75 V CA -0.744 61.627 62.300 0.117 0.000 1.067 75 V CB 0.025 31.875 31.823 0.046 0.000 0.967 75 V HN 0.858 nan 8.190 nan 0.000 0.479 76 P HA 0.083 nan 4.420 nan 0.000 0.266 76 P C -2.495 174.799 177.300 -0.011 0.000 1.186 76 P CA -0.984 62.124 63.100 0.014 0.000 0.767 76 P CB -0.344 31.368 31.700 0.020 0.000 0.820 77 P HA 0.059 nan 4.420 nan 0.000 0.266 77 P C 0.850 178.131 177.300 -0.031 0.000 1.215 77 P CA 0.808 63.893 63.100 -0.024 0.000 0.763 77 P CB 0.145 31.833 31.700 -0.020 0.000 0.806 78 G N 2.017 110.794 108.800 -0.039 0.000 2.229 78 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.189 78 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.189 78 G C -0.414 174.454 174.900 -0.053 0.000 1.000 78 G CA -0.504 44.570 45.100 -0.043 0.000 0.663 78 G HN 0.437 nan 8.290 nan 0.000 0.493 79 L N 0.399 121.583 121.223 -0.065 0.000 2.341 79 L HA 0.948 5.287 4.340 -0.002 0.000 0.267 79 L C -0.175 176.603 176.870 -0.155 0.000 1.009 79 L CA -1.223 53.562 54.840 -0.091 0.000 0.819 79 L CB 1.536 43.552 42.059 -0.072 0.000 1.323 79 L HN 0.192 nan 8.230 nan 0.000 0.425 80 V N 0.291 120.058 119.914 -0.244 0.000 2.760 80 V HA 0.848 4.967 4.120 -0.002 0.000 0.309 80 V C -0.085 175.580 176.094 -0.715 0.000 1.077 80 V CA -0.325 61.704 62.300 -0.452 0.000 0.910 80 V CB 2.185 33.746 31.823 -0.436 0.000 1.008 80 V HN 0.870 nan 8.190 nan 0.000 0.424 81 G N 4.534 112.713 108.800 -1.034 0.000 2.377 81 G HA2 0.610 4.569 3.960 -0.002 0.000 0.299 81 G HA3 0.610 4.569 3.960 -0.002 0.000 0.299 81 G C -1.700 172.512 174.900 -1.147 0.000 1.150 81 G CA -0.140 44.111 45.100 -1.416 0.000 0.847 81 G HN 0.614 nan 8.290 nan 0.000 0.501 82 Y N -0.104 120.050 120.300 -0.243 0.000 2.553 82 Y HA 0.454 5.003 4.550 -0.002 0.000 0.347 82 Y C -0.199 175.788 175.900 0.146 0.000 1.019 82 Y CA -0.975 57.118 58.100 -0.011 0.000 1.032 82 Y CB 2.684 41.132 38.460 -0.021 0.000 1.284 82 Y HN 0.344 nan 8.280 nan 0.000 0.466 83 V N 4.423 124.532 119.914 0.324 0.000 2.275 83 V HA 0.393 4.512 4.120 -0.002 0.000 0.272 83 V C -0.318 175.865 176.094 0.148 0.000 1.028 83 V CA -0.514 61.915 62.300 0.214 0.000 0.810 83 V CB 0.131 32.058 31.823 0.174 0.000 1.043 83 V HN 0.702 nan 8.190 nan 0.000 0.453 84 M N 4.270 123.941 119.600 0.117 0.000 2.423 84 M HA 0.667 5.146 4.480 -0.002 0.000 0.335 84 M C -0.759 175.573 176.300 0.054 0.000 1.177 84 M CA -0.749 54.592 55.300 0.069 0.000 1.038 84 M CB 2.415 35.046 32.600 0.052 0.000 1.641 84 M HN 0.373 nan 8.290 nan 0.000 0.455 85 V N 1.194 121.134 119.914 0.043 0.000 2.709 85 V HA 0.478 4.597 4.120 -0.002 0.000 0.308 85 V C -0.728 175.391 176.094 0.041 0.000 1.062 85 V CA -0.343 61.980 62.300 0.038 0.000 0.901 85 V CB 2.446 34.290 31.823 0.036 0.000 1.003 85 V HN 0.907 nan 8.190 nan 0.000 0.425 86 T N 3.612 118.188 114.554 0.036 0.000 2.799 86 T HA 0.363 4.713 4.350 -0.002 0.000 0.286 86 T C 0.839 175.565 174.700 0.044 0.000 0.973 86 T CA -0.192 61.932 62.100 0.040 0.000 1.035 86 T CB 1.200 70.083 68.868 0.024 0.000 0.932 86 T HN 0.857 nan 8.240 nan 0.000 0.469 87 E N 2.637 122.877 120.200 0.066 0.000 2.112 87 E HA 0.149 4.498 4.350 -0.002 0.000 0.190 87 E C 1.069 177.699 176.600 0.050 0.000 0.979 87 E CA 0.673 57.113 56.400 0.065 0.000 0.814 87 E CB 0.221 29.982 29.700 0.101 0.000 0.762 87 E HN 0.836 nan 8.360 nan 0.000 0.460 117 D N 1.721 122.200 120.400 0.132 0.000 2.225 117 D HA 0.531 5.170 4.640 -0.002 0.000 0.248 117 D C 0.019 176.393 176.300 0.124 0.000 1.096 117 D CA -0.170 53.906 54.000 0.127 0.000 0.863 117 D CB 1.152 42.077 40.800 0.208 0.000 1.156 117 D HN 0.446 nan 8.370 nan 0.000 0.450 118 R N 1.911 122.384 120.500 -0.046 0.000 2.490 118 R HA 0.454 4.793 4.340 -0.002 0.000 0.280 118 R C -0.708 175.470 176.300 -0.205 0.000 1.077 118 R CA -0.076 55.993 56.100 -0.052 0.000 1.065 118 R CB 0.576 30.812 30.300 -0.106 0.000 1.003 118 R HN 0.380 nan 8.270 nan 0.000 0.470 119 F N 1.896 121.870 119.950 0.039 0.000 2.588 119 F HA 0.573 5.100 4.527 0.000 0.000 0.314 119 F C -0.199 175.611 175.800 0.018 0.000 1.069 119 F CA -0.822 57.206 58.000 0.047 0.000 0.931 119 F CB 1.752 40.782 39.000 0.050 0.000 1.260 119 F HN 0.307 nan 8.300 nan 0.000 0.465 120 I N 0.829 121.534 120.570 0.225 0.000 2.752 120 I HA 0.823 4.992 4.170 -0.002 0.000 0.295 120 I C -1.115 175.065 176.117 0.105 0.000 1.219 120 I CA -0.143 61.225 61.300 0.115 0.000 1.030 120 I CB 2.169 40.196 38.000 0.045 0.000 1.259 120 I HN 0.635 nan 8.210 nan 0.000 0.423 121 G N 4.654 113.487 108.800 0.055 0.000 2.733 121 G HA2 0.670 4.629 3.960 -0.002 0.000 0.297 121 G HA3 0.670 4.629 3.960 -0.002 0.000 0.297 121 G C -1.574 173.319 174.900 -0.012 0.000 1.422 121 G CA -0.470 44.637 45.100 0.013 0.000 0.942 121 G HN 0.815 nan 8.290 nan 0.000 0.510 122 A N 0.852 123.630 122.820 -0.070 0.000 2.404 122 A HA 0.524 4.843 4.320 -0.002 0.000 0.273 122 A C 1.522 179.116 177.584 0.017 0.000 1.144 122 A CA 0.621 52.629 52.037 -0.049 0.000 0.806 122 A CB 0.181 19.045 19.000 -0.227 0.000 1.080 122 A HN 1.462 nan 8.150 nan 0.000 0.509 123 T N 0.332 114.922 114.554 0.060 0.000 2.894 123 T HA 0.447 4.796 4.350 -0.002 0.000 0.258 123 T C 0.757 175.510 174.700 0.089 0.000 1.043 123 T CA 1.012 63.149 62.100 0.063 0.000 1.141 123 T CB -0.130 68.774 68.868 0.059 0.000 0.873 123 T HN 1.563 nan 8.240 nan 0.000 0.449 124 A N 1.228 124.130 122.820 0.136 0.000 2.593 124 A HA 0.737 5.056 4.320 -0.002 0.000 0.290 124 A C -1.157 176.573 177.584 0.244 0.000 1.126 124 A CA -1.014 51.120 52.037 0.163 0.000 0.695 124 A CB 1.202 20.287 19.000 0.140 0.000 1.290 124 A HN 0.715 nan 8.150 nan 0.000 0.414 125 N N -1.559 117.267 118.700 0.210 0.000 2.509 125 N HA 0.865 5.604 4.740 -0.002 0.000 0.280 125 N C -0.893 174.715 175.510 0.163 0.000 1.306 125 N CA -0.709 52.413 53.050 0.119 0.000 0.782 125 N CB 1.894 40.400 38.487 0.031 0.000 1.493 125 N HN 1.124 nan 8.380 nan 0.000 0.498 126 F N -2.461 117.446 119.950 -0.072 0.000 2.665 126 F HA 0.571 5.096 4.527 -0.002 0.000 0.308 126 F C -0.034 175.732 175.800 -0.057 0.000 1.112 126 F CA -0.806 57.171 58.000 -0.038 0.000 0.972 126 F CB 1.507 40.505 39.000 -0.004 0.000 1.295 126 F HN 0.579 nan 8.300 nan 0.000 0.440 127 S N 0.542 116.304 115.700 0.103 0.000 2.505 127 S HA 0.383 4.852 4.470 -0.002 0.000 0.216 127 S C 0.151 174.847 174.600 0.161 0.000 1.018 127 S CA 0.067 58.283 58.200 0.027 0.000 0.911 127 S CB -0.074 63.131 63.200 0.008 0.000 0.818 127 S HN 0.919 nan 8.310 nan 0.000 0.497 128 R N 0.029 120.718 120.500 0.316 0.000 2.663 128 R HA 0.650 4.989 4.340 -0.002 0.000 0.267 128 R C -1.756 174.715 176.300 0.285 0.000 1.038 128 R CA -1.029 55.230 56.100 0.266 0.000 0.886 128 R CB 0.711 31.049 30.300 0.063 0.000 1.249 128 R HN 0.247 nan 8.270 nan 0.000 0.463 129 F N -1.321 118.615 119.950 -0.023 0.000 2.588 129 F HA 0.596 5.122 4.527 -0.001 0.000 0.310 129 F C -0.974 174.729 175.800 -0.161 0.000 1.082 129 F CA -1.061 56.832 58.000 -0.178 0.000 0.929 129 F CB 1.993 40.816 39.000 -0.296 0.000 1.254 129 F HN 0.453 nan 8.300 nan 0.000 0.455 130 T N 4.195 118.624 114.554 -0.208 0.000 2.832 130 T HA 0.459 4.808 4.350 -0.002 0.000 0.296 130 T C -0.665 173.887 174.700 -0.248 0.000 0.968 130 T CA -0.249 61.672 62.100 -0.299 0.000 1.107 130 T CB 1.078 69.881 68.868 -0.108 0.000 0.916 130 T HN 0.725 nan 8.240 nan 0.000 0.517 131 L N 4.172 125.120 121.223 -0.459 0.000 2.287 131 L HA 0.660 4.999 4.340 -0.002 0.000 0.287 131 L C -1.660 175.013 176.870 -0.328 0.000 1.022 131 L CA -0.697 54.004 54.840 -0.232 0.000 0.814 131 L CB 0.522 42.448 42.059 -0.222 0.000 1.217 131 L HN 0.677 nan 8.230 nan 0.000 0.420 132 W N 3.712 125.063 121.300 0.086 0.000 2.627 132 W HA 0.799 5.458 4.660 -0.002 0.000 0.339 132 W C 0.334 176.889 176.519 0.059 0.000 1.058 132 W CA -0.614 56.780 57.345 0.081 0.000 1.223 132 W CB 2.201 31.731 29.460 0.116 0.000 1.389 132 W HN 0.788 nan 8.180 nan 0.000 0.541 133 G N 1.650 110.638 108.800 0.313 0.000 2.638 133 G HA2 0.509 4.468 3.960 -0.002 0.000 0.302 133 G HA3 0.509 4.468 3.960 -0.002 0.000 0.302 133 G C -2.138 172.879 174.900 0.194 0.000 1.365 133 G CA -1.237 43.979 45.100 0.194 0.000 0.987 133 G HN 0.505 nan 8.290 nan 0.000 0.495 134 L N 1.333 122.641 121.223 0.143 0.000 2.477 134 L HA 0.394 4.733 4.340 -0.002 0.000 0.272 134 L C 1.288 178.218 176.870 0.101 0.000 1.157 134 L CA 0.938 55.850 54.840 0.120 0.000 0.889 134 L CB 0.464 42.580 42.059 0.095 0.000 1.158 134 L HN 0.959 nan 8.230 nan 0.000 0.473 135 E N 1.127 121.387 120.200 0.101 0.000 5.150 135 E HA -0.260 4.089 4.350 -0.002 0.000 0.167 135 E C 0.135 176.783 176.600 0.080 0.000 1.196 135 E CA 2.205 58.653 56.400 0.080 0.000 2.189 135 E CB -1.193 28.542 29.700 0.058 0.000 1.820 135 E HN 0.956 nan 8.360 nan 0.000 0.420 136 T N -2.045 112.557 114.554 0.079 0.000 2.906 136 T HA 0.712 5.061 4.350 -0.002 0.000 0.295 136 T C 0.107 174.845 174.700 0.063 0.000 1.075 136 T CA -0.763 61.373 62.100 0.062 0.000 1.005 136 T CB 1.485 70.378 68.868 0.042 0.000 1.136 136 T HN 0.112 nan 8.240 nan 0.000 0.498 137 I N 2.807 123.396 120.570 0.032 0.000 2.598 137 I HA 0.251 4.420 4.170 -0.002 0.000 0.284 137 I C -2.011 174.108 176.117 0.003 0.000 1.140 137 I CA -1.578 59.721 61.300 -0.002 0.000 1.420 137 I CB -0.210 37.761 38.000 -0.048 0.000 1.387 137 I HN 0.485 nan 8.210 nan 0.000 0.553 138 P HA 0.054 nan 4.420 nan 0.000 0.261 138 P C 0.391 177.692 177.300 0.001 0.000 1.183 138 P CA 0.030 63.140 63.100 0.016 0.000 0.761 138 P CB 0.348 32.064 31.700 0.027 0.000 0.785 139 G N 4.774 113.579 108.800 0.009 0.000 2.683 139 G HA2 0.151 4.110 3.960 -0.002 0.000 0.260 139 G HA3 0.151 4.110 3.960 -0.002 0.000 0.260 139 G C -1.307 173.597 174.900 0.006 0.000 1.238 139 G CA -0.867 44.236 45.100 0.004 0.000 0.934 139 G HN 0.334 nan 8.290 nan 0.000 0.534 140 P HA -0.017 nan 4.420 nan 0.000 0.226 140 P C 0.659 177.969 177.300 0.016 0.000 1.153 140 P CA 0.872 63.977 63.100 0.008 0.000 0.777 140 P CB 0.349 32.053 31.700 0.006 0.000 0.794 141 D N 0.127 120.537 120.400 0.016 0.000 2.363 141 D HA 0.068 4.707 4.640 -0.002 0.000 0.226 141 D C 0.829 177.142 176.300 0.022 0.000 1.020 141 D CA 0.201 54.212 54.000 0.018 0.000 0.892 141 D CB 0.176 40.985 40.800 0.015 0.000 0.900 141 D HN 0.148 nan 8.370 nan 0.000 0.531 142 A N 1.166 124.001 122.820 0.025 0.000 2.511 142 A HA -0.016 4.303 4.320 -0.002 0.000 0.242 142 A C 1.333 178.939 177.584 0.038 0.000 1.069 142 A CA -0.096 51.961 52.037 0.032 0.000 0.763 142 A CB 0.510 19.532 19.000 0.036 0.000 1.001 142 A HN -0.002 nan 8.150 nan 0.000 0.498 143 K N 1.700 122.121 120.400 0.035 0.000 2.103 143 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 143 K C 1.767 178.398 176.600 0.051 0.000 1.048 143 K CA 1.705 58.012 56.287 0.033 0.000 0.930 143 K CB -0.523 31.989 32.500 0.020 0.000 0.716 143 K HN 0.658 nan 8.250 nan 0.000 0.444 144 V N 1.183 121.139 119.914 0.070 0.000 2.261 144 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 144 V C 2.202 178.370 176.094 0.122 0.000 1.047 144 V CA 1.652 64.017 62.300 0.108 0.000 1.015 144 V CB -0.757 31.159 31.823 0.153 0.000 0.642 144 V HN 0.266 nan 8.190 nan 0.000 0.446 145 R N 0.933 121.490 120.500 0.095 0.000 2.105 145 R HA -0.116 4.224 4.340 -0.002 0.000 0.239 145 R C 2.467 178.815 176.300 0.081 0.000 1.135 145 R CA 1.649 57.795 56.100 0.077 0.000 0.967 145 R CB -0.844 29.481 30.300 0.043 0.000 0.861 145 R HN 0.629 nan 8.270 nan 0.000 0.442 146 G N 0.368 109.213 108.800 0.075 0.000 2.453 146 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.215 146 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.215 146 G C 1.506 176.473 174.900 0.112 0.000 1.147 146 G CA 0.499 45.647 45.100 0.080 0.000 0.802 146 G HN 0.370 nan 8.290 nan 0.000 0.535 147 A N 0.541 123.426 122.820 0.108 0.000 1.969 147 A HA 0.207 4.526 4.320 -0.002 0.000 0.218 147 A C 2.264 179.965 177.584 0.195 0.000 1.169 147 A CA 0.744 52.860 52.037 0.132 0.000 0.635 147 A CB -0.275 18.777 19.000 0.086 0.000 0.810 147 A HN 0.330 nan 8.150 nan 0.000 0.445 148 L N 0.048 121.371 121.223 0.167 0.000 2.376 148 L HA -0.092 4.247 4.340 -0.002 0.000 0.219 148 L C 2.613 179.567 176.870 0.140 0.000 1.133 148 L CA 1.518 56.457 54.840 0.165 0.000 0.816 148 L CB -0.297 41.866 42.059 0.174 0.000 0.933 148 L HN 0.620 nan 8.230 nan 0.000 0.449 149 T N -4.795 109.847 114.554 0.147 0.000 3.057 149 T HA -0.171 4.178 4.350 -0.002 0.000 0.254 149 T C 1.633 176.427 174.700 0.156 0.000 1.094 149 T CA -0.225 61.946 62.100 0.119 0.000 1.088 149 T CB -0.374 68.553 68.868 0.099 0.000 0.934 149 T HN 0.502 nan 8.240 nan 0.000 0.497 150 W N 3.811 125.130 121.300 0.032 0.000 2.317 150 W HA -0.134 4.524 4.660 -0.003 0.000 0.318 150 W C -1.493 175.047 176.519 0.036 0.000 1.227 150 W CA 1.643 59.008 57.345 0.033 0.000 1.269 150 W CB -1.350 28.130 29.460 0.034 0.000 1.155 150 W HN 0.258 nan 8.180 nan 0.000 0.484 151 P HA -0.157 nan 4.420 nan 0.000 0.218 151 P C 1.735 178.853 177.300 -0.304 0.000 1.148 151 P CA 2.314 65.154 63.100 -0.434 0.000 0.822 151 P CB -0.225 31.364 31.700 -0.186 0.000 0.784 152 S N 0.463 116.064 115.700 -0.165 0.000 2.383 152 S HA -0.080 4.389 4.470 -0.002 0.000 0.227 152 S C 1.953 176.481 174.600 -0.120 0.000 1.026 152 S CA 0.623 58.760 58.200 -0.105 0.000 0.981 152 S CB -1.048 62.126 63.200 -0.042 0.000 0.818 152 S HN 0.096 nan 8.310 nan 0.000 0.472 153 L N 1.963 123.108 121.223 -0.130 0.000 2.023 153 L HA 0.026 4.365 4.340 -0.002 0.000 0.205 153 L C 2.603 179.348 176.870 -0.207 0.000 1.073 153 L CA 1.996 56.781 54.840 -0.093 0.000 0.745 153 L CB -1.544 40.549 42.059 0.056 0.000 0.900 153 L HN 0.339 nan 8.230 nan 0.000 0.435 154 A N 0.161 122.663 122.820 -0.531 0.000 1.917 154 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 154 A C 2.466 179.922 177.584 -0.213 0.000 1.182 154 A CA 2.151 53.826 52.037 -0.604 0.000 0.633 154 A CB -0.908 17.266 19.000 -1.377 0.000 0.819 154 A HN 0.606 nan 8.150 nan 0.000 0.448 155 A N -0.358 122.333 122.820 -0.215 0.000 1.908 155 A HA 0.115 4.434 4.320 -0.002 0.000 0.218 155 A C 2.501 180.049 177.584 -0.061 0.000 1.181 155 A CA 2.299 54.271 52.037 -0.109 0.000 0.627 155 A CB -0.965 17.968 19.000 -0.110 0.000 0.818 155 A HN 1.113 nan 8.150 nan 0.000 0.445 156 A N 0.261 123.037 122.820 -0.074 0.000 1.897 156 A HA 0.022 4.341 4.320 -0.002 0.000 0.215 156 A C 2.095 179.643 177.584 -0.061 0.000 1.181 156 A CA 1.391 53.396 52.037 -0.054 0.000 0.620 156 A CB -0.700 18.270 19.000 -0.049 0.000 0.821 156 A HN 1.078 nan 8.150 nan 0.000 0.443 157 I N -4.694 115.819 120.570 -0.095 0.000 2.830 157 I HA -0.049 4.120 4.170 -0.002 0.000 0.263 157 I C 1.519 177.466 176.117 -0.283 0.000 1.230 157 I CA 1.515 62.713 61.300 -0.170 0.000 1.480 157 I CB -0.307 37.588 38.000 -0.175 0.000 1.095 157 I HN 0.259 nan 8.210 nan 0.000 0.455 158 H N 1.145 120.192 119.070 -0.038 0.000 2.652 158 H HA 0.522 5.077 4.556 -0.003 0.000 0.274 158 H C 0.919 176.232 175.328 -0.024 0.000 1.021 158 H CA 0.232 56.266 56.048 -0.024 0.000 1.187 158 H CB 0.320 30.063 29.762 -0.031 0.000 1.505 158 H HN 0.479 nan 8.280 nan 0.000 0.530 159 A N 0.924 123.772 122.820 0.045 0.000 2.272 159 A HA 0.335 4.654 4.320 -0.002 0.000 0.275 159 A C 0.278 177.870 177.584 0.014 0.000 1.096 159 A CA -0.463 51.589 52.037 0.025 0.000 0.822 159 A CB 0.771 19.773 19.000 0.003 0.000 1.088 159 A HN 0.177 nan 8.150 nan 0.000 0.495 160 Q N -0.823 118.984 119.800 0.011 0.000 2.312 160 Q HA 0.449 4.788 4.340 -0.002 0.000 0.236 160 Q C -0.317 175.683 176.000 0.000 0.000 0.965 160 Q CA 0.018 55.825 55.803 0.007 0.000 0.894 160 Q CB 1.489 30.231 28.738 0.008 0.000 1.225 160 Q HN 0.568 nan 8.270 nan 0.000 0.478 161 V N 3.566 123.479 119.914 -0.001 0.000 2.427 161 V HA 0.544 4.663 4.120 -0.002 0.000 0.286 161 V C -1.828 174.265 176.094 -0.002 0.000 1.034 161 V CA -1.416 60.882 62.300 -0.004 0.000 0.893 161 V CB 0.896 32.716 31.823 -0.005 0.000 0.982 161 V HN 0.891 nan 8.190 nan 0.000 0.452 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 162 P CB 0.000 31.698 31.700 -0.003 0.000 0.726