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 3km1_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKKAVAVLKG NSNVEGVVTL SQDDDGPTTV NVRITGLAPG LHGFHLHEYG DATA SEQUENCE DTTNGcMSTG AHFNPXXXXX XXXXXXXXXA GDLGNIVANA DGVAEVTLVD DATA SEQUENCE NQIPLTGPNS VVGRALVVHE LEDDXXXXXX XXXXXXXXAG GRLAcGVVGL DATA SEQUENCE TPI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.010 0.000 1.109 2 T CA 0.000 62.106 62.100 0.010 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 K N 1.295 121.702 120.400 0.012 0.000 2.427 3 K HA 0.754 5.073 4.320 -0.002 0.000 0.252 3 K C -1.670 174.939 176.600 0.014 0.000 0.931 3 K CA -0.432 55.862 56.287 0.012 0.000 0.793 3 K CB 1.873 34.380 32.500 0.013 0.000 1.211 3 K HN 0.249 nan 8.250 nan 0.000 0.426 4 K N 1.807 122.214 120.400 0.012 0.000 2.435 4 K HA 0.868 5.187 4.320 -0.002 0.000 0.251 4 K C -1.494 175.114 176.600 0.013 0.000 0.954 4 K CA -1.247 55.048 56.287 0.014 0.000 0.820 4 K CB 2.219 34.727 32.500 0.013 0.000 1.292 4 K HN 0.652 nan 8.250 nan 0.000 0.436 5 A N 0.811 123.641 122.820 0.016 0.000 2.594 5 A HA 0.807 5.126 4.320 -0.002 0.000 0.291 5 A C -1.784 175.812 177.584 0.020 0.000 1.105 5 A CA -0.703 51.342 52.037 0.014 0.000 0.694 5 A CB 2.034 21.041 19.000 0.011 0.000 1.291 5 A HN 0.391 nan 8.150 nan 0.000 0.410 6 V N -0.650 119.275 119.914 0.018 0.000 3.012 6 V HA 0.849 4.968 4.120 -0.002 0.000 0.307 6 V C -0.961 175.146 176.094 0.023 0.000 1.166 6 V CA 0.218 62.532 62.300 0.024 0.000 0.974 6 V CB 1.983 33.816 31.823 0.018 0.000 1.040 6 V HN 2.231 nan 8.190 nan 0.000 0.428 7 A N 4.819 127.659 122.820 0.034 0.000 2.374 7 A HA 0.823 5.142 4.320 -0.002 0.000 0.305 7 A C -1.224 176.379 177.584 0.032 0.000 1.053 7 A CA -0.506 51.550 52.037 0.031 0.000 0.726 7 A CB 1.874 20.899 19.000 0.042 0.000 1.229 7 A HN 1.064 nan 8.150 nan 0.000 0.431 8 V N 3.545 123.471 119.914 0.019 0.000 2.383 8 V HA 0.304 4.423 4.120 -0.002 0.000 0.275 8 V C -0.551 175.550 176.094 0.011 0.000 1.036 8 V CA -0.239 62.069 62.300 0.013 0.000 0.889 8 V CB 0.849 32.675 31.823 0.005 0.000 0.985 8 V HN 0.712 nan 8.190 nan 0.000 0.459 9 L N 6.816 128.046 121.223 0.013 0.000 2.289 9 L HA 0.591 4.930 4.340 -0.002 0.000 0.285 9 L C 0.148 177.012 176.870 -0.010 0.000 1.049 9 L CA 0.384 55.229 54.840 0.007 0.000 0.804 9 L CB 1.099 43.173 42.059 0.024 0.000 1.195 9 L HN 0.591 nan 8.230 nan 0.000 0.428 10 K N 1.216 121.605 120.400 -0.017 0.000 2.533 10 K HA 0.901 5.220 4.320 -0.002 0.000 0.272 10 K C -0.533 176.048 176.600 -0.030 0.000 0.985 10 K CA -0.947 55.326 56.287 -0.023 0.000 0.876 10 K CB 2.641 35.130 32.500 -0.018 0.000 1.452 10 K HN 0.686 nan 8.250 nan 0.000 0.439 11 G N 0.155 108.937 108.800 -0.031 0.000 2.634 11 G HA2 0.124 4.083 3.960 -0.002 0.000 0.309 11 G HA3 0.124 4.083 3.960 -0.002 0.000 0.309 11 G C -1.440 173.445 174.900 -0.026 0.000 1.299 11 G CA -0.583 44.496 45.100 -0.034 0.000 0.798 11 G HN 0.437 nan 8.290 nan 0.000 0.490 12 N N 0.657 119.342 118.700 -0.024 0.000 3.259 12 N HA 0.413 5.152 4.740 -0.002 0.000 0.308 12 N C 0.067 175.568 175.510 -0.015 0.000 1.334 12 N CA 0.451 53.491 53.050 -0.017 0.000 1.202 12 N CB -0.392 38.087 38.487 -0.012 0.000 1.485 12 N HN 0.829 nan 8.380 nan 0.000 0.549 13 S N -0.732 114.957 115.700 -0.018 0.000 2.694 13 S HA 0.314 4.783 4.470 -0.002 0.000 0.273 13 S C -0.032 174.555 174.600 -0.021 0.000 1.180 13 S CA -0.875 57.315 58.200 -0.017 0.000 0.864 13 S CB 0.399 63.586 63.200 -0.021 0.000 1.198 13 S HN 0.098 nan 8.310 nan 0.000 0.499 14 N N 0.098 118.785 118.700 -0.022 0.000 2.398 14 N HA 0.194 4.933 4.740 -0.002 0.000 0.188 14 N C -0.205 175.283 175.510 -0.036 0.000 1.122 14 N CA 0.246 53.282 53.050 -0.024 0.000 0.866 14 N CB 0.020 38.495 38.487 -0.020 0.000 0.970 14 N HN 0.440 nan 8.380 nan 0.000 0.462 15 V N 1.380 121.267 119.914 -0.045 0.000 2.461 15 V HA 0.228 4.347 4.120 -0.002 0.000 0.275 15 V C 0.342 176.405 176.094 -0.052 0.000 1.047 15 V CA -0.199 62.063 62.300 -0.064 0.000 0.955 15 V CB 1.254 33.025 31.823 -0.087 0.000 0.988 15 V HN 0.065 nan 8.190 nan 0.000 0.471 16 E N 2.230 122.399 120.200 -0.052 0.000 2.383 16 E HA 0.795 5.144 4.350 -0.002 0.000 0.275 16 E C -0.107 176.468 176.600 -0.042 0.000 0.918 16 E CA -0.504 55.873 56.400 -0.039 0.000 0.764 16 E CB 2.819 32.501 29.700 -0.030 0.000 1.252 16 E HN 0.865 nan 8.360 nan 0.000 0.449 17 G N -0.184 108.599 108.800 -0.028 0.000 2.340 17 G HA2 0.441 4.400 3.960 -0.002 0.000 0.299 17 G HA3 0.441 4.400 3.960 -0.002 0.000 0.299 17 G C -1.767 173.127 174.900 -0.009 0.000 1.291 17 G CA -0.487 44.596 45.100 -0.028 0.000 0.841 17 G HN 0.319 nan 8.290 nan 0.000 0.500 18 V N -0.437 119.474 119.914 -0.006 0.000 2.760 18 V HA 0.695 4.814 4.120 -0.002 0.000 0.309 18 V C -0.604 175.504 176.094 0.024 0.000 1.077 18 V CA -0.669 61.638 62.300 0.011 0.000 0.910 18 V CB 1.804 33.630 31.823 0.004 0.000 1.008 18 V HN 0.784 nan 8.190 nan 0.000 0.424 19 V N 3.151 123.098 119.914 0.056 0.000 2.531 19 V HA 0.666 4.785 4.120 -0.002 0.000 0.301 19 V C 0.111 176.246 176.094 0.069 0.000 1.034 19 V CA -0.459 61.893 62.300 0.086 0.000 0.865 19 V CB 2.294 34.232 31.823 0.190 0.000 0.995 19 V HN 1.031 nan 8.190 nan 0.000 0.424 20 T N 3.179 117.767 114.554 0.057 0.000 2.855 20 T HA 0.870 5.219 4.350 -0.002 0.000 0.281 20 T C -0.948 173.785 174.700 0.054 0.000 1.007 20 T CA -0.665 61.462 62.100 0.045 0.000 1.009 20 T CB 1.522 70.408 68.868 0.030 0.000 0.983 20 T HN 0.233 nan 8.240 nan 0.000 0.455 21 L N 1.912 123.163 121.223 0.046 0.000 2.386 21 L HA 0.781 5.120 4.340 -0.002 0.000 0.271 21 L C 0.107 176.997 176.870 0.033 0.000 0.993 21 L CA -0.611 54.257 54.840 0.046 0.000 0.819 21 L CB 2.279 44.365 42.059 0.046 0.000 1.294 21 L HN 0.818 nan 8.230 nan 0.000 0.414 22 S N 1.731 117.451 115.700 0.033 0.000 2.536 22 S HA 0.698 5.167 4.470 -0.002 0.000 0.287 22 S C -1.438 173.177 174.600 0.026 0.000 1.101 22 S CA -0.471 57.744 58.200 0.026 0.000 0.950 22 S CB 1.518 64.732 63.200 0.023 0.000 1.056 22 S HN 0.649 nan 8.310 nan 0.000 0.481 23 Q N 2.694 122.507 119.800 0.022 0.000 2.271 23 Q HA 0.318 4.657 4.340 -0.002 0.000 0.268 23 Q C -1.982 174.029 176.000 0.017 0.000 1.021 23 Q CA -0.622 55.194 55.803 0.021 0.000 0.802 23 Q CB 1.340 30.092 28.738 0.023 0.000 1.282 23 Q HN 0.579 nan 8.270 nan 0.000 0.431 24 D N 4.485 124.894 120.400 0.016 0.000 2.329 24 D HA 0.169 4.808 4.640 -0.002 0.000 0.232 24 D C -0.107 176.200 176.300 0.013 0.000 1.088 24 D CA 0.264 54.272 54.000 0.013 0.000 0.835 24 D CB 1.110 41.918 40.800 0.012 0.000 1.078 24 D HN 0.603 nan 8.370 nan 0.000 0.495 25 D N 1.783 122.190 120.400 0.012 0.000 3.685 25 D HA -0.223 4.416 4.640 -0.002 0.000 0.152 25 D C 0.022 176.330 176.300 0.013 0.000 0.966 25 D CA 0.816 54.823 54.000 0.011 0.000 1.085 25 D CB -0.305 40.501 40.800 0.010 0.000 0.521 25 D HN 0.452 nan 8.370 nan 0.000 0.543 26 D N 1.334 121.742 120.400 0.012 0.000 2.559 26 D HA 0.376 5.015 4.640 -0.002 0.000 0.234 26 D C 0.906 177.214 176.300 0.014 0.000 1.226 26 D CA 0.426 54.435 54.000 0.014 0.000 0.830 26 D CB 0.114 40.921 40.800 0.012 0.000 1.028 26 D HN 0.328 nan 8.370 nan 0.000 0.492 27 G N 1.232 110.040 108.800 0.014 0.000 2.485 27 G HA2 0.310 4.269 3.960 -0.002 0.000 0.260 27 G HA3 0.310 4.269 3.960 -0.002 0.000 0.260 27 G C -2.371 172.539 174.900 0.018 0.000 1.459 27 G CA -0.690 44.419 45.100 0.015 0.000 1.060 27 G HN -0.015 nan 8.290 nan 0.000 0.546 28 P HA 0.281 nan 4.420 nan 0.000 0.274 28 P C -0.420 176.896 177.300 0.027 0.000 1.231 28 P CA -0.047 63.067 63.100 0.023 0.000 0.790 28 P CB 0.925 32.638 31.700 0.022 0.000 0.951 29 T N 1.789 116.362 114.554 0.033 0.000 2.767 29 T HA 0.312 4.661 4.350 -0.002 0.000 0.288 29 T C -0.029 174.696 174.700 0.043 0.000 0.963 29 T CA -0.193 61.929 62.100 0.037 0.000 1.019 29 T CB -0.027 68.866 68.868 0.042 0.000 0.923 29 T HN 0.221 nan 8.240 nan 0.000 0.468 30 T N 3.461 118.040 114.554 0.040 0.000 2.780 30 T HA 0.427 4.776 4.350 -0.002 0.000 0.294 30 T C -0.030 174.703 174.700 0.056 0.000 0.949 30 T CA -0.467 61.660 62.100 0.044 0.000 1.074 30 T CB 0.598 69.487 68.868 0.034 0.000 0.910 30 T HN 0.313 nan 8.240 nan 0.000 0.501 31 V N 5.283 125.240 119.914 0.072 0.000 2.378 31 V HA 0.364 4.483 4.120 -0.002 0.000 0.288 31 V C -0.208 175.933 176.094 0.079 0.000 1.016 31 V CA -1.111 61.248 62.300 0.098 0.000 0.840 31 V CB 1.317 33.236 31.823 0.161 0.000 0.994 31 V HN 0.777 nan 8.190 nan 0.000 0.431 32 N N 3.796 122.532 118.700 0.060 0.000 2.437 32 N HA 0.493 5.232 4.740 -0.002 0.000 0.259 32 N C -0.756 174.765 175.510 0.018 0.000 0.983 32 N CA -0.203 52.864 53.050 0.030 0.000 0.937 32 N CB 2.378 40.877 38.487 0.020 0.000 1.122 32 N HN 0.394 nan 8.380 nan 0.000 0.499 33 V N 2.655 122.552 119.914 -0.028 0.000 2.459 33 V HA 0.472 4.591 4.120 -0.002 0.000 0.295 33 V C 0.299 176.336 176.094 -0.094 0.000 1.029 33 V CA -0.745 61.499 62.300 -0.092 0.000 0.874 33 V CB 1.861 33.531 31.823 -0.255 0.000 0.985 33 V HN 0.549 nan 8.190 nan 0.000 0.438 34 R N 4.902 125.354 120.500 -0.081 0.000 2.507 34 R HA 0.655 4.994 4.340 -0.002 0.000 0.298 34 R C -1.748 174.503 176.300 -0.082 0.000 1.087 34 R CA -0.377 55.678 56.100 -0.076 0.000 0.917 34 R CB 1.111 31.384 30.300 -0.045 0.000 1.173 34 R HN 0.745 nan 8.270 nan 0.000 0.472 35 I N 3.343 123.847 120.570 -0.110 0.000 2.465 35 I HA 0.361 4.530 4.170 -0.002 0.000 0.291 35 I C 0.264 176.320 176.117 -0.101 0.000 1.014 35 I CA -0.785 60.449 61.300 -0.110 0.000 1.093 35 I CB 2.420 40.326 38.000 -0.158 0.000 1.267 35 I HN 0.594 nan 8.210 nan 0.000 0.431 36 T N 0.468 114.973 114.554 -0.082 0.000 2.940 36 T HA 0.681 5.030 4.350 -0.002 0.000 0.288 36 T C 0.773 175.427 174.700 -0.076 0.000 1.045 36 T CA -0.051 62.007 62.100 -0.071 0.000 1.018 36 T CB 1.783 70.622 68.868 -0.048 0.000 1.151 36 T HN 1.075 nan 8.240 nan 0.000 0.529 37 G N 0.221 108.984 108.800 -0.063 0.000 2.143 37 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.249 37 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.249 37 G C -0.099 174.757 174.900 -0.073 0.000 0.981 37 G CA 0.197 45.264 45.100 -0.055 0.000 0.665 37 G HN 0.870 nan 8.290 nan 0.000 0.528 38 L N 0.705 121.862 121.223 -0.111 0.000 2.375 38 L HA 0.684 5.023 4.340 -0.002 0.000 0.271 38 L C 1.231 178.092 176.870 -0.015 0.000 1.107 38 L CA -0.379 54.358 54.840 -0.170 0.000 0.806 38 L CB 1.281 43.111 42.059 -0.382 0.000 1.146 38 L HN 0.309 nan 8.230 nan 0.000 0.447 39 A N 3.832 126.711 122.820 0.097 0.000 2.477 39 A HA 0.394 4.713 4.320 -0.002 0.000 0.246 39 A C -2.262 175.461 177.584 0.232 0.000 1.078 39 A CA -1.078 51.054 52.037 0.158 0.000 0.770 39 A CB -0.537 18.559 19.000 0.161 0.000 1.011 39 A HN 0.419 nan 8.150 nan 0.000 0.494 40 P HA 0.367 nan 4.420 nan 0.000 0.265 40 P C 0.768 178.107 177.300 0.064 0.000 1.187 40 P CA 1.724 64.875 63.100 0.085 0.000 0.766 40 P CB 0.577 32.301 31.700 0.039 0.000 0.820 41 G N 1.361 110.191 108.800 0.050 0.000 2.318 41 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.367 41 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.367 41 G C -1.521 173.338 174.900 -0.067 0.000 1.260 41 G CA -0.963 44.117 45.100 -0.032 0.000 1.055 41 G HN 0.485 nan 8.290 nan 0.000 0.484 42 L N 1.415 122.537 121.223 -0.169 0.000 2.326 42 L HA 0.567 4.906 4.340 -0.002 0.000 0.278 42 L C -0.021 176.647 176.870 -0.336 0.000 1.092 42 L CA -0.705 54.053 54.840 -0.136 0.000 0.810 42 L CB 1.178 43.190 42.059 -0.077 0.000 1.153 42 L HN 0.531 nan 8.230 nan 0.000 0.439 43 H N 1.875 120.954 119.070 0.015 0.000 2.689 43 H HA 0.225 4.781 4.556 0.000 0.000 0.346 43 H C 0.026 175.386 175.328 0.055 0.000 1.037 43 H CA -0.661 55.406 56.048 0.032 0.000 1.234 43 H CB 2.077 31.849 29.762 0.017 0.000 1.572 43 H HN 0.778 nan 8.280 nan 0.000 0.524 44 G N 1.929 110.809 108.800 0.133 0.000 2.414 44 G HA2 0.166 4.125 3.960 -0.002 0.000 0.236 44 G HA3 0.166 4.125 3.960 -0.002 0.000 0.236 44 G C -0.936 174.007 174.900 0.071 0.000 1.293 44 G CA 0.108 45.230 45.100 0.038 0.000 0.869 44 G HN 0.382 nan 8.290 nan 0.000 0.556 45 F N 2.692 122.581 119.950 -0.102 0.000 2.553 45 F HA 0.486 5.011 4.527 -0.004 0.000 0.335 45 F C -0.223 175.703 175.800 0.211 0.000 1.148 45 F CA -1.096 56.910 58.000 0.010 0.000 0.963 45 F CB 1.088 40.128 39.000 0.066 0.000 1.217 45 F HN 0.604 nan 8.300 nan 0.000 0.441 46 H N 5.038 124.054 119.070 -0.089 0.000 2.821 46 H HA 0.545 5.100 4.556 -0.002 0.000 0.373 46 H C -1.150 174.132 175.328 -0.076 0.000 1.165 46 H CA -1.355 54.680 56.048 -0.023 0.000 1.154 46 H CB 2.673 32.590 29.762 0.259 0.000 1.765 46 H HN 0.459 nan 8.280 nan 0.000 0.549 47 L N 3.005 124.286 121.223 0.096 0.000 2.276 47 L HA 0.223 4.562 4.340 -0.002 0.000 0.286 47 L C 0.035 177.017 176.870 0.186 0.000 1.061 47 L CA -0.166 54.728 54.840 0.090 0.000 0.807 47 L CB 0.330 42.428 42.059 0.064 0.000 1.177 47 L HN 0.535 nan 8.230 nan 0.000 0.429 48 H N 1.904 120.999 119.070 0.041 0.000 2.595 48 H HA 0.142 4.698 4.556 -0.001 0.000 0.346 48 H C 0.206 175.483 175.328 -0.085 0.000 1.181 48 H CA -0.534 55.540 56.048 0.044 0.000 1.242 48 H CB 2.017 31.813 29.762 0.057 0.000 1.652 48 H HN 0.701 nan 8.280 nan 0.000 0.548 49 E N 1.193 121.336 120.200 -0.095 0.000 2.152 49 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 49 E C -0.444 175.878 176.600 -0.464 0.000 0.983 49 E CA 1.101 57.279 56.400 -0.369 0.000 0.818 49 E CB 0.124 29.506 29.700 -0.529 0.000 0.758 49 E HN 0.338 nan 8.360 nan 0.000 0.467 50 Y N 0.422 120.724 120.300 0.003 0.000 2.352 50 Y HA 0.485 5.034 4.550 -0.003 0.000 0.339 50 Y C 0.943 176.827 175.900 -0.028 0.000 0.992 50 Y CA -1.091 56.996 58.100 -0.022 0.000 1.100 50 Y CB 1.989 40.451 38.460 0.003 0.000 1.192 50 Y HN -0.021 nan 8.280 nan 0.000 0.458 51 G N 2.033 110.903 108.800 0.118 0.000 3.455 51 G HA2 0.046 4.005 3.960 -0.002 0.000 0.250 51 G HA3 0.046 4.005 3.960 -0.002 0.000 0.250 51 G C -0.608 174.322 174.900 0.050 0.000 1.071 51 G CA -0.088 45.042 45.100 0.050 0.000 1.812 51 G HN 0.505 nan 8.290 nan 0.000 0.643 52 D N 0.578 121.021 120.400 0.073 0.000 2.471 52 D HA 0.280 4.919 4.640 -0.002 0.000 0.245 52 D C 0.886 177.201 176.300 0.025 0.000 1.116 52 D CA -0.511 53.510 54.000 0.035 0.000 0.853 52 D CB 1.418 42.230 40.800 0.021 0.000 1.123 52 D HN 0.087 nan 8.370 nan 0.000 0.540 53 T N -0.384 114.173 114.554 0.006 0.000 3.228 53 T HA 0.055 4.404 4.350 -0.002 0.000 0.278 53 T C 1.457 176.154 174.700 -0.006 0.000 1.014 53 T CA 0.195 62.294 62.100 -0.002 0.000 0.904 53 T CB -0.124 68.740 68.868 -0.007 0.000 1.110 53 T HN 0.291 nan 8.240 nan 0.000 0.541 54 T N -0.452 114.097 114.554 -0.008 0.000 2.833 54 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 54 T C 1.284 175.979 174.700 -0.009 0.000 1.054 54 T CA 1.206 63.300 62.100 -0.011 0.000 1.135 54 T CB -0.427 68.431 68.868 -0.017 0.000 0.869 54 T HN 0.408 nan 8.240 nan 0.000 0.466 55 N N 1.395 120.091 118.700 -0.006 0.000 2.610 55 N HA 0.362 5.101 4.740 -0.002 0.000 0.309 55 N C 0.768 176.276 175.510 -0.003 0.000 1.536 55 N CA 0.508 53.556 53.050 -0.003 0.000 0.954 55 N CB 0.021 38.509 38.487 0.000 0.000 1.310 55 N HN 0.676 nan 8.380 nan 0.000 0.502 56 G N 0.395 109.190 108.800 -0.008 0.000 2.569 56 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.259 56 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.259 56 G C 0.939 175.827 174.900 -0.021 0.000 1.263 56 G CA 0.034 45.125 45.100 -0.015 0.000 0.928 56 G HN 0.404 nan 8.290 nan 0.000 0.572 57 c N -0.282 118.296 118.600 -0.037 0.000 2.500 57 c HA 0.202 4.771 4.570 -0.002 0.000 0.273 57 c C 2.767 176.826 174.090 -0.052 0.000 1.428 57 c CA 1.623 57.912 56.329 -0.066 0.000 1.766 57 c CB -0.924 41.519 42.510 -0.113 0.000 1.817 57 c HN 0.591 nan 8.230 nan 0.000 0.543 58 M N 1.130 120.722 119.600 -0.014 0.000 2.419 58 M HA -0.006 4.473 4.480 -0.002 0.000 0.264 58 M C 2.062 178.393 176.300 0.051 0.000 1.082 58 M CA 1.201 56.514 55.300 0.021 0.000 1.119 58 M CB -0.619 31.998 32.600 0.028 0.000 1.398 58 M HN 0.181 nan 8.290 nan 0.000 0.453 59 S N -0.713 115.010 115.700 0.039 0.000 2.555 59 S HA -0.062 4.407 4.470 -0.002 0.000 0.230 59 S C 1.686 176.361 174.600 0.126 0.000 0.978 59 S CA 1.267 59.502 58.200 0.058 0.000 0.934 59 S CB -0.876 62.338 63.200 0.024 0.000 0.766 59 S HN 0.722 nan 8.310 nan 0.000 0.533 60 T N -0.425 114.199 114.554 0.117 0.000 3.160 60 T HA 0.418 4.767 4.350 -0.002 0.000 0.257 60 T C 1.260 176.129 174.700 0.282 0.000 1.147 60 T CA 0.418 62.621 62.100 0.173 0.000 1.064 60 T CB -0.600 68.297 68.868 0.050 0.000 0.949 60 T HN 0.542 nan 8.240 nan 0.000 0.526 61 G N 1.446 110.429 108.800 0.304 0.000 2.601 61 G HA2 0.122 4.081 3.960 -0.002 0.000 0.252 61 G HA3 0.122 4.081 3.960 -0.002 0.000 0.252 61 G C 0.152 175.214 174.900 0.270 0.000 1.294 61 G CA -0.249 45.025 45.100 0.291 0.000 0.912 61 G HN 1.217 nan 8.290 nan 0.000 0.574 62 A N 0.058 122.910 122.820 0.053 0.000 2.246 62 A HA 0.705 5.024 4.320 -0.002 0.000 0.291 62 A C 0.905 178.251 177.584 -0.397 0.000 1.103 62 A CA 0.531 52.492 52.037 -0.126 0.000 0.844 62 A CB -0.023 18.803 19.000 -0.290 0.000 1.136 62 A HN 1.710 nan 8.150 nan 0.000 0.500 63 H N -0.861 117.896 119.070 -0.521 0.000 2.871 63 H HA 0.153 4.708 4.556 -0.002 0.000 0.355 63 H C -0.864 174.334 175.328 -0.216 0.000 1.092 63 H CA -0.162 55.529 56.048 -0.595 0.000 1.420 63 H CB 0.135 29.587 29.762 -0.518 0.000 1.400 63 H HN 0.395 nan 8.280 nan 0.000 0.604 64 F N 2.887 122.725 119.950 -0.187 0.000 2.472 64 F HA 0.123 4.650 4.527 -0.000 0.000 0.364 64 F C -0.095 175.645 175.800 -0.100 0.000 1.090 64 F CA -0.625 57.280 58.000 -0.158 0.000 1.188 64 F CB 0.163 39.094 39.000 -0.114 0.000 1.105 64 F HN 0.609 nan 8.300 nan 0.000 0.536 65 N N 7.275 125.638 118.700 -0.561 0.000 2.716 65 N HA 0.397 5.136 4.740 -0.002 0.000 0.253 65 N C -2.615 172.529 175.510 -0.610 0.000 1.170 65 N CA -1.543 51.208 53.050 -0.498 0.000 0.807 65 N CB 0.513 38.860 38.487 -0.233 0.000 1.183 65 N HN 0.288 nan 8.380 nan 0.000 0.524 82 G N -0.038 108.727 108.800 -0.057 0.000 2.813 82 G HA2 0.242 4.201 3.960 -0.002 0.000 0.209 82 G HA3 0.242 4.201 3.960 -0.002 0.000 0.209 82 G C 0.145 174.996 174.900 -0.082 0.000 1.150 82 G CA 1.114 46.208 45.100 -0.009 0.000 0.785 82 G HN 0.407 nan 8.290 nan 0.000 0.535 83 D N 0.361 120.677 120.400 -0.140 0.000 2.380 83 D HA 0.291 4.930 4.640 -0.002 0.000 0.230 83 D C 0.807 177.130 176.300 0.038 0.000 1.154 83 D CA -0.596 53.330 54.000 -0.123 0.000 0.859 83 D CB 1.257 41.929 40.800 -0.213 0.000 1.045 83 D HN -0.145 nan 8.370 nan 0.000 0.495 84 L N 3.144 124.453 121.223 0.142 0.000 2.592 84 L HA 0.372 4.711 4.340 -0.002 0.000 0.227 84 L C 1.528 178.531 176.870 0.222 0.000 1.127 84 L CA 0.561 55.499 54.840 0.164 0.000 0.884 84 L CB -0.524 41.637 42.059 0.170 0.000 1.065 84 L HN 0.756 nan 8.230 nan 0.000 0.457 85 G N -0.248 108.684 108.800 0.219 0.000 2.545 85 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 85 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 85 G C -0.281 174.743 174.900 0.207 0.000 1.314 85 G CA -0.418 44.788 45.100 0.177 0.000 0.906 85 G HN 0.317 nan 8.290 nan 0.000 0.563 86 N N 0.121 118.904 118.700 0.139 0.000 2.487 86 N HA 0.636 5.375 4.740 -0.002 0.000 0.292 86 N C 0.347 175.914 175.510 0.095 0.000 1.108 86 N CA -0.144 52.977 53.050 0.117 0.000 0.956 86 N CB 1.451 39.976 38.487 0.064 0.000 1.176 86 N HN 0.799 nan 8.380 nan 0.000 0.484 87 I N -1.821 118.791 120.570 0.070 0.000 2.648 87 I HA 0.627 4.796 4.170 -0.002 0.000 0.304 87 I C -0.914 175.228 176.117 0.040 0.000 1.009 87 I CA -1.062 60.231 61.300 -0.011 0.000 1.114 87 I CB 1.598 39.489 38.000 -0.182 0.000 1.293 87 I HN 0.066 nan 8.210 nan 0.000 0.449 88 V N 4.386 124.310 119.914 0.017 0.000 2.370 88 V HA 0.633 4.752 4.120 -0.002 0.000 0.283 88 V C 0.605 176.724 176.094 0.041 0.000 1.023 88 V CA -0.484 61.842 62.300 0.043 0.000 0.857 88 V CB 1.127 32.960 31.823 0.018 0.000 0.985 88 V HN 0.918 nan 8.190 nan 0.000 0.443 89 A N 4.780 127.661 122.820 0.102 0.000 2.301 89 A HA 0.638 4.957 4.320 -0.002 0.000 0.298 89 A C 0.402 178.012 177.584 0.043 0.000 1.185 89 A CA -0.584 51.488 52.037 0.059 0.000 0.830 89 A CB 0.189 19.243 19.000 0.091 0.000 1.112 89 A HN 0.982 nan 8.150 nan 0.000 0.508 90 N N 2.064 120.772 118.700 0.015 0.000 2.328 90 N HA 0.364 5.102 4.740 -0.002 0.000 0.277 90 N C 1.091 176.609 175.510 0.013 0.000 1.286 90 N CA 0.165 53.221 53.050 0.010 0.000 0.949 90 N CB 0.096 38.583 38.487 -0.000 0.000 1.136 90 N HN 0.504 nan 8.380 nan 0.000 0.550 91 A N -1.090 121.735 122.820 0.008 0.000 2.024 91 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 91 A C 1.131 178.718 177.584 0.006 0.000 1.164 91 A CA 1.554 53.595 52.037 0.008 0.000 0.643 91 A CB -0.665 18.338 19.000 0.004 0.000 0.806 91 A HN 0.715 nan 8.150 nan 0.000 0.451 92 D N -1.437 118.964 120.400 0.001 0.000 2.340 92 D HA 0.235 4.874 4.640 -0.002 0.000 0.220 92 D C 1.342 177.637 176.300 -0.008 0.000 1.039 92 D CA 1.018 55.016 54.000 -0.004 0.000 0.866 92 D CB 0.146 40.941 40.800 -0.007 0.000 0.913 92 D HN 0.598 nan 8.370 nan 0.000 0.523 93 G N 0.600 109.398 108.800 -0.004 0.000 2.157 93 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.248 93 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.248 93 G C 0.312 175.189 174.900 -0.037 0.000 0.979 93 G CA 0.126 45.218 45.100 -0.014 0.000 0.650 93 G HN 0.270 nan 8.290 nan 0.000 0.529 94 V N 0.838 120.734 119.914 -0.031 0.000 2.407 94 V HA 0.749 4.868 4.120 -0.002 0.000 0.278 94 V C 0.613 176.678 176.094 -0.047 0.000 1.037 94 V CA -0.084 62.190 62.300 -0.044 0.000 0.900 94 V CB 1.551 33.353 31.823 -0.034 0.000 0.983 94 V HN 1.155 nan 8.190 nan 0.000 0.459 95 A N 4.432 127.207 122.820 -0.076 0.000 2.267 95 A HA 0.713 5.032 4.320 -0.002 0.000 0.315 95 A C -0.258 177.268 177.584 -0.097 0.000 1.297 95 A CA -0.465 51.521 52.037 -0.085 0.000 0.865 95 A CB 0.492 19.419 19.000 -0.122 0.000 1.165 95 A HN 0.865 nan 8.150 nan 0.000 0.513 96 E N 1.986 122.143 120.200 -0.071 0.000 2.216 96 E HA 0.593 4.942 4.350 -0.002 0.000 0.260 96 E C -1.681 174.887 176.600 -0.055 0.000 0.880 96 E CA -0.406 55.956 56.400 -0.064 0.000 0.765 96 E CB 1.790 31.465 29.700 -0.043 0.000 1.174 96 E HN 0.614 nan 8.360 nan 0.000 0.417 97 V N 2.955 122.832 119.914 -0.061 0.000 3.225 97 V HA 0.502 4.621 4.120 -0.002 0.000 0.293 97 V C -1.528 174.550 176.094 -0.027 0.000 1.405 97 V CA -0.335 61.940 62.300 -0.042 0.000 1.038 97 V CB 2.657 34.450 31.823 -0.050 0.000 1.123 97 V HN 0.711 nan 8.190 nan 0.000 0.447 98 T N 6.248 120.799 114.554 -0.005 0.000 2.792 98 T HA 0.713 5.062 4.350 -0.002 0.000 0.280 98 T C -0.711 174.006 174.700 0.029 0.000 0.990 98 T CA -0.244 61.864 62.100 0.014 0.000 0.960 98 T CB 1.003 69.880 68.868 0.014 0.000 0.939 98 T HN 0.561 nan 8.240 nan 0.000 0.439 99 L N 2.602 123.856 121.223 0.052 0.000 2.342 99 L HA 0.781 5.120 4.340 -0.002 0.000 0.271 99 L C -0.705 176.202 176.870 0.063 0.000 1.008 99 L CA -1.306 53.574 54.840 0.068 0.000 0.818 99 L CB 2.009 44.135 42.059 0.112 0.000 1.296 99 L HN 0.306 nan 8.230 nan 0.000 0.427 100 V N 0.806 120.752 119.914 0.053 0.000 2.376 100 V HA 0.409 4.528 4.120 -0.002 0.000 0.287 100 V C -0.949 175.173 176.094 0.047 0.000 1.015 100 V CA -0.405 61.922 62.300 0.046 0.000 0.834 100 V CB 1.518 33.361 31.823 0.033 0.000 1.001 100 V HN 0.664 nan 8.190 nan 0.000 0.428 101 D N 3.589 124.019 120.400 0.050 0.000 2.629 101 D HA 0.281 4.919 4.640 -0.002 0.000 0.250 101 D C 0.332 176.654 176.300 0.037 0.000 1.126 101 D CA -0.422 53.606 54.000 0.046 0.000 0.852 101 D CB 2.158 42.994 40.800 0.061 0.000 1.335 101 D HN 0.319 nan 8.370 nan 0.000 0.518 102 N N 1.655 120.372 118.700 0.028 0.000 2.412 102 N HA -0.026 4.713 4.740 -0.002 0.000 0.184 102 N C 0.381 175.904 175.510 0.021 0.000 1.101 102 N CA 0.544 53.607 53.050 0.022 0.000 0.881 102 N CB 0.386 38.882 38.487 0.015 0.000 0.969 102 N HN 0.418 nan 8.380 nan 0.000 0.459 103 Q N 0.064 119.877 119.800 0.022 0.000 2.201 103 Q HA 0.279 4.618 4.340 -0.002 0.000 0.236 103 Q C -0.323 175.702 176.000 0.041 0.000 0.857 103 Q CA 0.008 55.822 55.803 0.019 0.000 1.025 103 Q CB 0.853 29.591 28.738 0.001 0.000 1.124 103 Q HN 0.392 nan 8.270 nan 0.000 0.473 104 I N 1.807 122.406 120.570 0.049 0.000 2.859 104 I HA 0.256 4.425 4.170 -0.002 0.000 0.296 104 I C -2.405 173.747 176.117 0.058 0.000 1.300 104 I CA -1.913 59.426 61.300 0.065 0.000 1.020 104 I CB 0.841 38.874 38.000 0.055 0.000 1.823 104 I HN -0.232 nan 8.210 nan 0.000 0.599 105 P HA 0.073 nan 4.420 nan 0.000 0.268 105 P C 0.329 177.654 177.300 0.042 0.000 1.205 105 P CA -0.235 62.895 63.100 0.051 0.000 0.771 105 P CB 1.138 32.872 31.700 0.057 0.000 0.858 106 L N 0.949 122.190 121.223 0.030 0.000 2.607 106 L HA 0.207 4.546 4.340 -0.002 0.000 0.228 106 L C 1.078 177.958 176.870 0.017 0.000 1.123 106 L CA 0.967 55.819 54.840 0.020 0.000 0.890 106 L CB -0.949 41.121 42.059 0.017 0.000 1.103 106 L HN 0.492 nan 8.230 nan 0.000 0.468 107 T N -4.282 110.286 114.554 0.022 0.000 2.841 107 T HA 0.793 5.142 4.350 -0.002 0.000 0.296 107 T C 0.149 174.866 174.700 0.028 0.000 1.166 107 T CA -0.432 61.681 62.100 0.021 0.000 1.007 107 T CB 2.199 71.078 68.868 0.017 0.000 1.253 107 T HN 0.319 nan 8.240 nan 0.000 0.511 108 G N 1.167 109.983 108.800 0.025 0.000 2.757 108 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.638 108 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.638 108 G C -2.087 172.836 174.900 0.039 0.000 1.344 108 G CA -0.277 44.840 45.100 0.029 0.000 0.855 108 G HN 0.768 nan 8.290 nan 0.000 0.537 109 P HA -0.050 nan 4.420 nan 0.000 0.217 109 P C 1.222 178.575 177.300 0.089 0.000 1.148 109 P CA 1.594 64.725 63.100 0.052 0.000 0.828 109 P CB 0.016 31.739 31.700 0.039 0.000 0.783 110 N N -1.543 117.218 118.700 0.101 0.000 2.251 110 N HA 0.041 4.780 4.740 -0.002 0.000 0.217 110 N C 0.058 175.696 175.510 0.215 0.000 1.124 110 N CA 0.113 53.276 53.050 0.188 0.000 0.843 110 N CB -0.197 38.361 38.487 0.118 0.000 1.024 110 N HN 0.007 nan 8.380 nan 0.000 0.501 111 S N 0.568 116.333 115.700 0.107 0.000 2.558 111 S HA 0.005 4.474 4.470 -0.002 0.000 0.293 111 S C 1.563 176.153 174.600 -0.017 0.000 1.292 111 S CA -0.347 57.883 58.200 0.050 0.000 1.063 111 S CB 0.581 63.792 63.200 0.018 0.000 0.831 111 S HN 0.191 nan 8.310 nan 0.000 0.499 112 V N 3.857 123.750 119.914 -0.035 0.000 3.623 112 V HA 0.301 4.420 4.120 -0.002 0.000 0.271 112 V C 0.598 176.613 176.094 -0.131 0.000 1.248 112 V CA -0.110 62.101 62.300 -0.148 0.000 1.156 112 V CB -0.518 31.265 31.823 -0.067 0.000 0.870 112 V HN 0.568 nan 8.190 nan 0.000 0.453 113 V N 2.935 122.805 119.914 -0.074 0.000 2.540 113 V HA 0.492 4.611 4.120 -0.002 0.000 0.297 113 V C 1.676 177.728 176.094 -0.070 0.000 1.024 113 V CA 1.451 63.719 62.300 -0.054 0.000 1.105 113 V CB -0.272 31.535 31.823 -0.026 0.000 0.938 113 V HN 0.928 nan 8.190 nan 0.000 0.482 114 G N 4.362 113.127 108.800 -0.058 0.000 2.176 114 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.253 114 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.253 114 G C 0.432 175.291 174.900 -0.068 0.000 0.979 114 G CA 0.319 45.390 45.100 -0.048 0.000 0.641 114 G HN 0.610 nan 8.290 nan 0.000 0.530 115 R N 0.024 120.449 120.500 -0.126 0.000 2.601 115 R HA 0.832 5.171 4.340 -0.002 0.000 0.220 115 R C 0.259 176.510 176.300 -0.082 0.000 1.329 115 R CA -0.015 55.986 56.100 -0.164 0.000 1.043 115 R CB 0.634 30.703 30.300 -0.384 0.000 1.807 115 R HN 0.659 nan 8.270 nan 0.000 0.537 116 A N 0.640 123.424 122.820 -0.060 0.000 2.401 116 A HA 0.589 4.908 4.320 -0.002 0.000 0.310 116 A C -1.101 176.475 177.584 -0.014 0.000 1.075 116 A CA -0.680 51.347 52.037 -0.017 0.000 0.746 116 A CB 1.179 20.184 19.000 0.008 0.000 1.277 116 A HN 0.435 nan 8.150 nan 0.000 0.425 117 L N 1.667 122.871 121.223 -0.031 0.000 2.317 117 L HA 0.662 5.001 4.340 -0.002 0.000 0.281 117 L C -0.927 175.912 176.870 -0.051 0.000 1.024 117 L CA -0.766 54.027 54.840 -0.078 0.000 0.810 117 L CB 1.877 43.892 42.059 -0.074 0.000 1.240 117 L HN 0.470 nan 8.230 nan 0.000 0.427 118 V N 3.803 123.671 119.914 -0.077 0.000 2.638 118 V HA 0.405 4.524 4.120 -0.002 0.000 0.306 118 V C -0.553 175.526 176.094 -0.025 0.000 1.052 118 V CA -0.741 61.482 62.300 -0.128 0.000 0.885 118 V CB 2.449 34.045 31.823 -0.377 0.000 0.999 118 V HN 0.423 nan 8.190 nan 0.000 0.424 119 V N 4.636 124.539 119.914 -0.018 0.000 2.398 119 V HA 0.560 4.679 4.120 -0.002 0.000 0.286 119 V C -0.388 175.655 176.094 -0.085 0.000 1.026 119 V CA -0.212 62.132 62.300 0.074 0.000 0.868 119 V CB 1.295 33.163 31.823 0.075 0.000 0.982 119 V HN 0.900 nan 8.190 nan 0.000 0.443 120 H N 3.802 122.896 119.070 0.040 0.000 2.496 120 H HA 0.283 4.839 4.556 -0.001 0.000 0.342 120 H C 0.716 176.144 175.328 0.168 0.000 1.170 120 H CA 0.161 56.238 56.048 0.048 0.000 1.274 120 H CB 2.071 31.824 29.762 -0.014 0.000 1.538 120 H HN 0.858 nan 8.280 nan 0.000 0.542 121 E N 1.856 122.221 120.200 0.275 0.000 2.072 121 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 121 E C -0.133 176.573 176.600 0.176 0.000 0.985 121 E CA 0.783 57.328 56.400 0.241 0.000 0.801 121 E CB 0.332 30.120 29.700 0.146 0.000 0.750 121 E HN 0.377 nan 8.360 nan 0.000 0.452 122 L N 1.029 122.316 121.223 0.107 0.000 2.298 122 L HA 0.280 4.619 4.340 -0.002 0.000 0.268 122 L C 0.282 177.131 176.870 -0.035 0.000 1.010 122 L CA -1.205 53.624 54.840 -0.017 0.000 0.812 122 L CB 1.329 43.386 42.059 -0.003 0.000 1.331 122 L HN 0.128 nan 8.230 nan 0.000 0.450 123 E N -0.188 119.966 120.200 -0.076 0.000 2.422 123 E HA -0.053 4.296 4.350 -0.002 0.000 0.260 123 E C -0.850 175.744 176.600 -0.009 0.000 1.108 123 E CA -0.652 55.719 56.400 -0.048 0.000 0.943 123 E CB 0.512 30.182 29.700 -0.051 0.000 0.961 123 E HN 0.401 nan 8.360 nan 0.000 0.443 124 D N 2.139 122.556 120.400 0.028 0.000 2.520 124 D HA -0.017 4.622 4.640 -0.002 0.000 0.243 124 D C -0.572 175.746 176.300 0.030 0.000 1.160 124 D CA 0.186 54.230 54.000 0.074 0.000 0.877 124 D CB 0.185 41.062 40.800 0.128 0.000 1.150 124 D HN 0.315 nan 8.370 nan 0.000 0.494 141 G N -0.889 107.950 108.800 0.064 0.000 2.782 141 G HA2 0.382 4.341 3.960 -0.002 0.000 0.228 141 G HA3 0.382 4.341 3.960 -0.002 0.000 0.228 141 G C 0.737 175.789 174.900 0.255 0.000 1.372 141 G CA 0.082 45.263 45.100 0.135 0.000 0.862 141 G HN 1.968 nan 8.290 nan 0.000 0.547 142 G N -0.748 108.157 108.800 0.175 0.000 2.614 142 G HA2 0.473 4.432 3.960 -0.002 0.000 0.239 142 G HA3 0.473 4.432 3.960 -0.002 0.000 0.239 142 G C 0.406 175.360 174.900 0.089 0.000 1.240 142 G CA -0.123 45.056 45.100 0.131 0.000 0.842 142 G HN 0.760 nan 8.290 nan 0.000 0.584 143 R N 1.661 122.130 120.500 -0.052 0.000 2.248 143 R HA 0.192 4.531 4.340 -0.002 0.000 0.337 143 R C 1.128 177.340 176.300 -0.146 0.000 1.106 143 R CA -0.393 55.548 56.100 -0.266 0.000 0.959 143 R CB 0.686 30.807 30.300 -0.298 0.000 1.075 143 R HN 0.447 nan 8.270 nan 0.000 0.480 144 L N 1.447 122.597 121.223 -0.121 0.000 2.056 144 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 144 L C 0.954 177.779 176.870 -0.076 0.000 1.078 144 L CA 1.023 55.821 54.840 -0.069 0.000 0.749 144 L CB -0.091 41.936 42.059 -0.055 0.000 0.901 144 L HN 0.616 nan 8.230 nan 0.000 0.433 145 A N -1.537 121.226 122.820 -0.095 0.000 2.612 145 A HA 0.625 4.944 4.320 -0.002 0.000 0.293 145 A C -1.296 176.242 177.584 -0.076 0.000 1.075 145 A CA -0.443 51.552 52.037 -0.070 0.000 0.680 145 A CB 1.302 20.272 19.000 -0.051 0.000 1.279 145 A HN 0.239 nan 8.150 nan 0.000 0.411 146 c N -1.123 117.444 118.600 -0.054 0.000 3.312 146 c HA 1.024 5.593 4.570 -0.002 0.000 0.332 146 c C -0.019 174.058 174.090 -0.022 0.000 1.340 146 c CA -0.070 56.228 56.329 -0.051 0.000 1.265 146 c CB 1.191 43.644 42.510 -0.095 0.000 1.563 146 c HN 2.428 nan 8.230 nan 0.000 0.471 147 G N 0.259 109.053 108.800 -0.011 0.000 2.742 147 G HA2 0.632 4.591 3.960 -0.002 0.000 0.296 147 G HA3 0.632 4.591 3.960 -0.002 0.000 0.296 147 G C -1.379 173.519 174.900 -0.003 0.000 1.436 147 G CA -0.528 44.571 45.100 -0.002 0.000 0.928 147 G HN 1.288 nan 8.290 nan 0.000 0.520 148 V N 0.786 120.698 119.914 -0.004 0.000 2.637 148 V HA 0.209 4.328 4.120 -0.002 0.000 0.296 148 V C 0.659 176.749 176.094 -0.008 0.000 1.046 148 V CA -0.470 61.825 62.300 -0.007 0.000 1.066 148 V CB 1.517 33.337 31.823 -0.005 0.000 0.968 148 V HN 0.509 nan 8.190 nan 0.000 0.483 149 V N 4.815 124.718 119.914 -0.018 0.000 2.405 149 V HA 0.478 4.597 4.120 -0.002 0.000 0.264 149 V C 0.896 176.982 176.094 -0.013 0.000 1.048 149 V CA 0.273 62.564 62.300 -0.015 0.000 0.966 149 V CB 0.509 32.313 31.823 -0.031 0.000 1.015 149 V HN 1.024 nan 8.190 nan 0.000 0.477 150 G N 4.417 113.215 108.800 -0.004 0.000 2.432 150 G HA2 0.670 4.629 3.960 -0.002 0.000 0.331 150 G HA3 0.670 4.629 3.960 -0.002 0.000 0.331 150 G C -0.629 174.272 174.900 0.000 0.000 1.170 150 G CA -0.981 44.117 45.100 -0.003 0.000 0.943 150 G HN 0.595 nan 8.290 nan 0.000 0.483 151 L N 0.420 121.643 121.223 -0.000 0.000 2.461 151 L HA 0.461 4.800 4.340 -0.002 0.000 0.272 151 L C 0.856 177.729 176.870 0.004 0.000 1.197 151 L CA 0.060 54.901 54.840 0.002 0.000 0.836 151 L CB 1.178 43.238 42.059 0.001 0.000 1.105 151 L HN 0.489 nan 8.230 nan 0.000 0.477 152 T N 1.832 116.389 114.554 0.006 0.000 2.900 152 T HA 0.477 4.826 4.350 -0.002 0.000 0.303 152 T C -2.627 172.077 174.700 0.006 0.000 1.142 152 T CA -1.331 60.773 62.100 0.006 0.000 1.007 152 T CB 1.878 70.751 68.868 0.008 0.000 1.156 152 T HN 0.273 nan 8.240 nan 0.000 0.490 153 P HA 0.198 nan 4.420 nan 0.000 0.262 153 P C -0.054 177.250 177.300 0.007 0.000 1.182 153 P CA -0.140 62.963 63.100 0.005 0.000 0.761 153 P CB 0.239 31.942 31.700 0.005 0.000 0.795 154 I N 0.000 120.574 120.570 0.006 0.000 2.984 154 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 154 I CA 0.000 61.304 61.300 0.007 0.000 1.566 154 I CB 0.000 38.004 38.000 0.007 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494