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 3alq_1_B DATA FIRST_RESID 9 DATA SEQUENCE SDMPVAHVVA NPQAEGQLQW LNRRANALLA NGVELRDNQL VVPSEGLYLI DATA SEQUENCE YSQVLFSGQG cPSTHVLLTH TISRIAVSYQ TPVNLLSAIR SPcQXXXXXX DATA SEQUENCE XXANPWYEPI YLGGVFQLEP GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.597 174.600 -0.005 0.000 1.055 9 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 9 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 10 D N -0.534 119.861 120.400 -0.007 0.000 2.388 10 D HA 0.359 5.001 4.640 0.003 0.000 0.221 10 D C 0.073 176.369 176.300 -0.006 0.000 1.133 10 D CA -0.240 53.757 54.000 -0.005 0.000 0.831 10 D CB -0.193 40.605 40.800 -0.005 0.000 0.962 10 D HN 0.342 nan 8.370 nan 0.000 0.502 11 M N 1.312 120.905 119.600 -0.012 0.000 2.233 11 M HA 0.371 4.853 4.480 0.003 0.000 0.355 11 M C -2.506 173.793 176.300 -0.002 0.000 1.191 11 M CA -2.362 52.924 55.300 -0.022 0.000 1.101 11 M CB 1.522 34.098 32.600 -0.040 0.000 1.592 11 M HN -0.295 nan 8.290 nan 0.000 0.461 12 P HA 0.087 nan 4.420 nan 0.000 0.262 12 P C -1.424 175.922 177.300 0.076 0.000 1.182 12 P CA -0.027 63.115 63.100 0.070 0.000 0.761 12 P CB 0.410 32.212 31.700 0.170 0.000 0.795 13 V N 2.412 122.362 119.914 0.060 0.000 2.924 13 V HA 0.764 4.885 4.120 0.003 0.000 0.300 13 V C -1.762 174.338 176.094 0.010 0.000 1.227 13 V CA -0.577 61.753 62.300 0.050 0.000 0.954 13 V CB 2.038 33.886 31.823 0.043 0.000 1.055 13 V HN 0.641 nan 8.190 nan 0.000 0.429 14 A N 4.080 126.884 122.820 -0.025 0.000 2.455 14 A HA 0.847 5.168 4.320 0.003 0.000 0.300 14 A C -1.549 175.988 177.584 -0.078 0.000 1.040 14 A CA -0.382 51.598 52.037 -0.095 0.000 0.697 14 A CB 1.547 20.410 19.000 -0.229 0.000 1.265 14 A HN 1.595 nan 8.150 nan 0.000 0.407 15 H N 1.223 120.219 119.070 -0.124 0.000 2.917 15 H HA 0.523 5.081 4.556 0.003 0.000 0.279 15 H C -0.818 174.473 175.328 -0.060 0.000 1.211 15 H CA -0.309 55.688 56.048 -0.086 0.000 1.534 15 H CB 0.998 30.790 29.762 0.050 0.000 1.581 15 H HN 0.857 nan 8.280 nan 0.000 0.510 16 V N 3.106 122.803 119.914 -0.362 0.000 2.713 16 V HA 0.832 4.954 4.120 0.003 0.000 0.307 16 V C -0.126 175.954 176.094 -0.024 0.000 1.052 16 V CA -0.299 61.908 62.300 -0.155 0.000 0.967 16 V CB 1.372 33.124 31.823 -0.118 0.000 1.019 16 V HN 0.538 nan 8.190 nan 0.000 0.459 17 V N 0.287 120.333 119.914 0.219 0.000 3.126 17 V HA 1.008 5.130 4.120 0.003 0.000 0.314 17 V C 0.338 176.621 176.094 0.314 0.000 1.138 17 V CA -0.565 61.929 62.300 0.324 0.000 1.034 17 V CB 1.392 33.328 31.823 0.190 0.000 1.075 17 V HN 1.766 nan 8.190 nan 0.000 0.442 18 A N 1.832 124.718 122.820 0.108 0.000 2.409 18 A HA 0.469 4.791 4.320 0.003 0.000 0.262 18 A C 0.318 177.641 177.584 -0.434 0.000 1.113 18 A CA -0.192 51.648 52.037 -0.328 0.000 0.790 18 A CB -0.224 18.458 19.000 -0.531 0.000 1.046 18 A HN 1.012 nan 8.150 nan 0.000 0.496 19 N N 3.081 121.496 118.700 -0.475 0.000 2.406 19 N HA 0.179 4.920 4.740 0.003 0.000 0.265 19 N C -1.949 173.217 175.510 -0.573 0.000 1.203 19 N CA -1.964 50.860 53.050 -0.377 0.000 0.945 19 N CB 0.855 39.198 38.487 -0.240 0.000 1.165 19 N HN 0.222 nan 8.380 nan 0.000 0.485 20 P HA -0.057 nan 4.420 nan 0.000 0.226 20 P C 0.410 177.692 177.300 -0.030 0.000 1.153 20 P CA 0.971 63.922 63.100 -0.248 0.000 0.777 20 P CB 0.366 32.041 31.700 -0.042 0.000 0.794 21 Q N -1.142 118.615 119.800 -0.071 0.000 2.360 21 Q HA 0.256 4.598 4.340 0.003 0.000 0.202 21 Q C 0.950 176.944 176.000 -0.010 0.000 0.915 21 Q CA 0.133 55.928 55.803 -0.013 0.000 0.943 21 Q CB -0.084 28.642 28.738 -0.021 0.000 1.064 21 Q HN 0.143 nan 8.270 nan 0.000 0.511 22 A N 2.097 124.893 122.820 -0.040 0.000 3.159 22 A HA 0.173 4.495 4.320 0.003 0.000 0.301 22 A C 0.243 177.879 177.584 0.086 0.000 1.271 22 A CA -0.578 51.448 52.037 -0.018 0.000 0.998 22 A CB -0.453 18.496 19.000 -0.086 0.000 1.101 22 A HN 0.245 nan 8.150 nan 0.000 0.610 23 E N -0.127 120.154 120.200 0.136 0.000 2.568 23 E HA 0.238 4.589 4.350 0.003 0.000 0.262 23 E C 0.901 177.543 176.600 0.069 0.000 0.961 23 E CA 0.505 56.998 56.400 0.155 0.000 0.945 23 E CB 0.173 29.915 29.700 0.069 0.000 0.924 23 E HN 1.033 nan 8.360 nan 0.000 0.467 24 G N 2.685 111.509 108.800 0.040 0.000 2.175 24 G HA2 -0.280 3.682 3.960 0.003 0.000 0.244 24 G HA3 -0.280 3.682 3.960 0.003 0.000 0.244 24 G C -0.028 174.880 174.900 0.014 0.000 0.982 24 G CA 0.468 45.565 45.100 -0.005 0.000 0.641 24 G HN 0.855 nan 8.290 nan 0.000 0.527 25 Q N -1.552 118.279 119.800 0.052 0.000 2.648 25 Q HA 0.793 5.134 4.340 0.003 0.000 0.300 25 Q C -1.497 174.507 176.000 0.007 0.000 0.954 25 Q CA -1.345 54.466 55.803 0.013 0.000 0.757 25 Q CB 1.674 30.400 28.738 -0.020 0.000 1.482 25 Q HN 0.616 nan 8.270 nan 0.000 0.437 26 L N 1.778 122.930 121.223 -0.119 0.000 2.324 26 L HA 0.405 4.746 4.340 0.003 0.000 0.274 26 L C -1.289 175.279 176.870 -0.504 0.000 1.012 26 L CA 0.018 54.656 54.840 -0.337 0.000 0.859 26 L CB 1.227 43.042 42.059 -0.407 0.000 1.224 26 L HN 0.781 nan 8.230 nan 0.000 0.429 27 Q N 4.598 124.109 119.800 -0.482 0.000 2.381 27 Q HA 0.273 4.615 4.340 0.003 0.000 0.263 27 Q C -1.462 174.343 176.000 -0.324 0.000 1.030 27 Q CA -0.612 54.985 55.803 -0.344 0.000 0.772 27 Q CB 0.748 29.378 28.738 -0.181 0.000 1.232 27 Q HN 0.673 nan 8.270 nan 0.000 0.476 28 W N 4.527 125.815 121.300 -0.020 0.000 2.190 28 W HA 0.326 4.988 4.660 0.003 0.000 0.330 28 W C -0.205 176.295 176.519 -0.032 0.000 1.299 28 W CA -0.416 56.919 57.345 -0.015 0.000 1.215 28 W CB 0.525 30.011 29.460 0.043 0.000 1.147 28 W HN 0.389 nan 8.180 nan 0.000 0.563 29 L N 3.161 124.514 121.223 0.218 0.000 2.354 29 L HA 0.396 4.738 4.340 0.003 0.000 0.264 29 L C 0.751 177.678 176.870 0.095 0.000 1.008 29 L CA -0.906 53.998 54.840 0.107 0.000 0.819 29 L CB 1.886 43.971 42.059 0.044 0.000 1.339 29 L HN 0.618 nan 8.230 nan 0.000 0.420 30 N N -0.027 118.709 118.700 0.059 0.000 2.297 30 N HA -0.010 4.732 4.740 0.003 0.000 0.208 30 N C 0.360 175.894 175.510 0.040 0.000 1.176 30 N CA -0.308 52.768 53.050 0.044 0.000 0.882 30 N CB 0.499 39.000 38.487 0.023 0.000 1.134 30 N HN 0.415 nan 8.380 nan 0.000 0.489 31 R N 1.788 122.307 120.500 0.033 0.000 4.860 31 R HA 0.235 4.577 4.340 0.003 0.000 0.191 31 R C -0.235 176.082 176.300 0.028 0.000 1.936 31 R CA 0.113 56.228 56.100 0.026 0.000 1.609 31 R CB -0.676 29.635 30.300 0.019 0.000 1.392 31 R HN 0.230 nan 8.270 nan 0.000 0.844 32 R N -0.412 120.110 120.500 0.038 0.000 2.836 32 R HA 0.508 4.850 4.340 0.003 0.000 0.269 32 R C -0.649 175.676 176.300 0.043 0.000 1.010 32 R CA -1.171 54.953 56.100 0.041 0.000 0.930 32 R CB 1.359 31.690 30.300 0.052 0.000 1.218 32 R HN 0.220 nan 8.270 nan 0.000 0.473 33 A N 1.730 124.573 122.820 0.038 0.000 2.450 33 A HA 0.232 4.554 4.320 0.003 0.000 0.255 33 A C 0.211 177.820 177.584 0.043 0.000 1.096 33 A CA 0.006 52.062 52.037 0.032 0.000 0.778 33 A CB -0.185 18.830 19.000 0.025 0.000 1.031 33 A HN 0.780 nan 8.150 nan 0.000 0.494 34 N N -1.224 117.495 118.700 0.032 0.000 2.747 34 N HA -0.182 4.560 4.740 0.003 0.000 0.249 34 N C -0.110 175.454 175.510 0.089 0.000 1.107 34 N CA 1.207 54.273 53.050 0.026 0.000 0.707 34 N CB -1.546 36.948 38.487 0.012 0.000 1.054 34 N HN 1.270 nan 8.380 nan 0.000 0.555 35 A N 0.027 122.909 122.820 0.103 0.000 2.423 35 A HA 0.907 5.229 4.320 0.003 0.000 0.304 35 A C -0.444 177.201 177.584 0.103 0.000 1.104 35 A CA -0.533 51.603 52.037 0.165 0.000 0.757 35 A CB 1.636 20.715 19.000 0.131 0.000 1.313 35 A HN 0.134 nan 8.150 nan 0.000 0.423 36 L N 0.721 122.011 121.223 0.112 0.000 2.431 36 L HA 0.689 5.031 4.340 0.003 0.000 0.266 36 L C -1.535 175.349 176.870 0.024 0.000 0.978 36 L CA -0.677 54.200 54.840 0.061 0.000 0.822 36 L CB 2.319 44.418 42.059 0.067 0.000 1.310 36 L HN 0.613 nan 8.230 nan 0.000 0.409 37 L N 3.420 124.648 121.223 0.009 0.000 2.666 37 L HA 0.817 5.158 4.340 0.003 0.000 0.258 37 L C -1.052 175.817 176.870 -0.002 0.000 0.991 37 L CA 0.238 55.071 54.840 -0.012 0.000 0.916 37 L CB 1.251 43.299 42.059 -0.018 0.000 1.199 37 L HN 0.711 nan 8.230 nan 0.000 0.439 38 A N 2.613 125.434 122.820 0.001 0.000 2.588 38 A HA 0.744 5.066 4.320 0.003 0.000 0.290 38 A C -0.105 177.486 177.584 0.012 0.000 1.136 38 A CA -0.322 51.719 52.037 0.007 0.000 0.681 38 A CB 1.080 20.085 19.000 0.009 0.000 1.282 38 A HN 0.588 nan 8.150 nan 0.000 0.421 39 N N -0.848 117.860 118.700 0.012 0.000 2.725 39 N HA -0.180 4.562 4.740 0.003 0.000 0.249 39 N C 0.892 176.417 175.510 0.024 0.000 1.103 39 N CA 2.837 55.897 53.050 0.016 0.000 0.707 39 N CB -1.300 37.197 38.487 0.017 0.000 1.043 39 N HN 2.317 nan 8.380 nan 0.000 0.553 40 G N -2.935 105.876 108.800 0.019 0.000 2.307 40 G HA2 -0.277 3.685 3.960 0.003 0.000 0.210 40 G HA3 -0.277 3.685 3.960 0.003 0.000 0.210 40 G C -0.064 174.843 174.900 0.013 0.000 1.005 40 G CA -0.063 45.049 45.100 0.020 0.000 0.634 40 G HN 0.496 nan 8.290 nan 0.000 0.496 41 V N 3.056 122.976 119.914 0.010 0.000 2.485 41 V HA 0.396 4.518 4.120 0.003 0.000 0.287 41 V C 0.330 176.407 176.094 -0.028 0.000 1.022 41 V CA 0.156 62.446 62.300 -0.017 0.000 1.067 41 V CB 1.220 33.024 31.823 -0.032 0.000 0.967 41 V HN 0.354 nan 8.190 nan 0.000 0.479 42 E N 3.786 123.966 120.200 -0.034 0.000 2.212 42 E HA 0.527 4.879 4.350 0.003 0.000 0.270 42 E C -0.844 175.737 176.600 -0.033 0.000 0.956 42 E CA -0.996 55.389 56.400 -0.025 0.000 0.825 42 E CB 2.627 32.318 29.700 -0.014 0.000 1.167 42 E HN 0.421 nan 8.360 nan 0.000 0.400 43 L N 2.539 123.754 121.223 -0.013 0.000 2.353 43 L HA 0.356 4.698 4.340 0.003 0.000 0.270 43 L C -0.939 175.946 176.870 0.025 0.000 1.003 43 L CA -0.150 54.692 54.840 0.004 0.000 0.862 43 L CB 0.436 42.502 42.059 0.013 0.000 1.221 43 L HN 0.368 nan 8.230 nan 0.000 0.430 44 R N 3.762 124.280 120.500 0.029 0.000 2.621 44 R HA 0.421 4.763 4.340 0.003 0.000 0.292 44 R C -0.807 175.520 176.300 0.045 0.000 0.969 44 R CA -0.844 55.275 56.100 0.031 0.000 0.887 44 R CB 1.601 31.911 30.300 0.017 0.000 1.180 44 R HN 0.570 nan 8.270 nan 0.000 0.450 45 D N 2.108 122.534 120.400 0.044 0.000 2.692 45 D HA -0.231 4.411 4.640 0.003 0.000 0.233 45 D C 0.038 176.386 176.300 0.079 0.000 1.172 45 D CA 1.250 55.279 54.000 0.048 0.000 0.636 45 D CB -0.739 40.082 40.800 0.035 0.000 1.028 45 D HN 0.850 nan 8.370 nan 0.000 0.419 46 N N -1.033 117.734 118.700 0.110 0.000 2.863 46 N HA -0.252 4.490 4.740 0.003 0.000 0.245 46 N C -0.612 175.060 175.510 0.270 0.000 1.001 46 N CA 1.821 54.992 53.050 0.202 0.000 0.901 46 N CB -0.336 38.247 38.487 0.161 0.000 1.124 46 N HN 0.616 nan 8.380 nan 0.000 0.582 47 Q N -0.061 119.837 119.800 0.163 0.000 2.301 47 Q HA 0.558 4.900 4.340 0.003 0.000 0.267 47 Q C -0.203 175.844 176.000 0.078 0.000 1.035 47 Q CA -0.867 55.024 55.803 0.146 0.000 0.856 47 Q CB 1.674 30.464 28.738 0.087 0.000 1.337 47 Q HN 0.188 nan 8.270 nan 0.000 0.450 48 L N 1.557 122.810 121.223 0.049 0.000 2.349 48 L HA 0.352 4.694 4.340 0.003 0.000 0.275 48 L C -0.644 176.184 176.870 -0.070 0.000 1.115 48 L CA -0.742 54.050 54.840 -0.081 0.000 0.820 48 L CB 0.953 42.861 42.059 -0.252 0.000 1.135 48 L HN 0.326 nan 8.230 nan 0.000 0.445 49 V N 4.150 124.018 119.914 -0.076 0.000 2.334 49 V HA 0.209 4.331 4.120 0.003 0.000 0.281 49 V C 0.300 176.339 176.094 -0.092 0.000 1.016 49 V CA -0.751 61.508 62.300 -0.068 0.000 0.832 49 V CB 1.492 33.294 31.823 -0.036 0.000 0.999 49 V HN 0.415 nan 8.190 nan 0.000 0.439 50 V N 8.384 128.216 119.914 -0.137 0.000 2.599 50 V HA 0.087 4.209 4.120 0.003 0.000 0.300 50 V C -1.049 175.014 176.094 -0.052 0.000 1.034 50 V CA -0.320 61.877 62.300 -0.172 0.000 1.115 50 V CB 1.289 32.928 31.823 -0.307 0.000 0.934 50 V HN 0.781 nan 8.190 nan 0.000 0.485 51 P HA 0.046 nan 4.420 nan 0.000 0.222 51 P C 0.149 177.492 177.300 0.071 0.000 1.157 51 P CA 0.631 63.759 63.100 0.048 0.000 0.816 51 P CB 0.355 32.097 31.700 0.069 0.000 0.813 52 S N -1.983 113.796 115.700 0.133 0.000 2.565 52 S HA 0.350 4.821 4.470 0.003 0.000 0.269 52 S C -0.888 173.833 174.600 0.201 0.000 1.153 52 S CA -0.943 57.337 58.200 0.133 0.000 0.835 52 S CB 1.503 64.768 63.200 0.109 0.000 1.122 52 S HN -0.011 nan 8.310 nan 0.000 0.462 53 E N 0.434 120.716 120.200 0.137 0.000 2.415 53 E HA 0.495 4.847 4.350 0.003 0.000 0.262 53 E C 0.418 177.111 176.600 0.155 0.000 1.038 53 E CA 0.603 57.091 56.400 0.147 0.000 0.921 53 E CB 0.091 29.842 29.700 0.086 0.000 0.950 53 E HN 1.240 nan 8.360 nan 0.000 0.438 54 G N 2.030 110.938 108.800 0.180 0.000 2.356 54 G HA2 0.112 4.074 3.960 0.003 0.000 0.300 54 G HA3 0.112 4.074 3.960 0.003 0.000 0.300 54 G C -1.500 173.470 174.900 0.117 0.000 1.331 54 G CA -0.976 44.167 45.100 0.071 0.000 0.905 54 G HN 0.510 nan 8.290 nan 0.000 0.587 55 L N 0.700 121.919 121.223 -0.006 0.000 2.281 55 L HA 0.522 4.863 4.340 0.003 0.000 0.285 55 L C -0.699 176.146 176.870 -0.041 0.000 1.074 55 L CA -0.579 54.288 54.840 0.045 0.000 0.817 55 L CB 0.648 42.711 42.059 0.007 0.000 1.168 55 L HN 0.476 nan 8.230 nan 0.000 0.434 56 Y N 2.982 123.336 120.300 0.091 0.000 2.409 56 Y HA 0.410 4.961 4.550 0.002 0.000 0.339 56 Y C -0.075 175.911 175.900 0.144 0.000 1.033 56 Y CA -0.839 57.322 58.100 0.102 0.000 1.094 56 Y CB 1.959 40.475 38.460 0.094 0.000 1.210 56 Y HN 0.342 nan 8.280 nan 0.000 0.456 57 L N 5.177 126.563 121.223 0.271 0.000 2.281 57 L HA 0.532 4.874 4.340 0.003 0.000 0.285 57 L C -1.056 176.024 176.870 0.350 0.000 1.074 57 L CA -0.299 54.715 54.840 0.290 0.000 0.817 57 L CB -0.208 41.999 42.059 0.247 0.000 1.168 57 L HN 0.456 nan 8.230 nan 0.000 0.434 58 I N 6.985 127.777 120.570 0.371 0.000 2.406 58 I HA 0.438 4.609 4.170 0.003 0.000 0.290 58 I C -0.959 175.348 176.117 0.317 0.000 0.999 58 I CA -0.765 60.694 61.300 0.266 0.000 1.124 58 I CB 1.325 39.461 38.000 0.227 0.000 1.289 58 I HN 0.704 nan 8.210 nan 0.000 0.441 59 Y N 3.365 123.776 120.300 0.186 0.000 2.615 59 Y HA 0.849 5.401 4.550 0.003 0.000 0.341 59 Y C -0.676 175.281 175.900 0.095 0.000 1.089 59 Y CA -1.191 56.952 58.100 0.072 0.000 1.049 59 Y CB 1.844 40.400 38.460 0.159 0.000 1.296 59 Y HN 0.465 nan 8.280 nan 0.000 0.470 60 S N 0.797 116.494 115.700 -0.004 0.000 2.565 60 S HA 0.439 4.910 4.470 0.003 0.000 0.274 60 S C -2.253 172.223 174.600 -0.206 0.000 1.144 60 S CA -0.693 57.497 58.200 -0.017 0.000 0.849 60 S CB 1.891 65.088 63.200 -0.005 0.000 1.103 60 S HN 1.026 nan 8.310 nan 0.000 0.455 61 Q N 2.462 122.010 119.800 -0.420 0.000 2.289 61 Q HA 0.690 5.032 4.340 0.003 0.000 0.270 61 Q C -1.566 174.209 176.000 -0.375 0.000 1.038 61 Q CA -0.812 54.763 55.803 -0.382 0.000 0.812 61 Q CB 1.908 30.366 28.738 -0.467 0.000 1.300 61 Q HN 0.769 nan 8.270 nan 0.000 0.427 62 V N 1.048 120.754 119.914 -0.346 0.000 2.864 62 V HA 0.790 4.912 4.120 0.003 0.000 0.314 62 V C -1.312 174.610 176.094 -0.288 0.000 1.073 62 V CA -1.020 61.033 62.300 -0.412 0.000 0.956 62 V CB 1.795 33.169 31.823 -0.749 0.000 1.023 62 V HN 0.733 nan 8.190 nan 0.000 0.435 63 L N 3.043 124.082 121.223 -0.307 0.000 2.349 63 L HA 0.755 5.097 4.340 0.003 0.000 0.278 63 L C -1.156 175.543 176.870 -0.285 0.000 0.996 63 L CA -0.331 54.424 54.840 -0.141 0.000 0.825 63 L CB 1.258 43.337 42.059 0.034 0.000 1.243 63 L HN 0.656 nan 8.230 nan 0.000 0.412 64 F N 2.867 122.889 119.950 0.120 0.000 2.422 64 F HA 0.751 5.280 4.527 0.003 0.000 0.333 64 F C 0.412 176.253 175.800 0.067 0.000 1.095 64 F CA -0.270 57.816 58.000 0.143 0.000 1.038 64 F CB 2.117 41.270 39.000 0.255 0.000 1.156 64 F HN 0.537 nan 8.300 nan 0.000 0.483 65 S N 0.972 116.639 115.700 -0.056 0.000 2.546 65 S HA 0.898 5.370 4.470 0.003 0.000 0.272 65 S C -0.819 173.127 174.600 -1.090 0.000 1.140 65 S CA -0.747 56.975 58.200 -0.796 0.000 0.920 65 S CB 1.577 64.270 63.200 -0.846 0.000 1.083 65 S HN 1.029 nan 8.310 nan 0.000 0.476 66 G N 0.714 108.206 108.800 -2.180 0.000 2.574 66 G HA2 0.510 4.472 3.960 0.003 0.000 0.299 66 G HA3 0.510 4.472 3.960 0.003 0.000 0.299 66 G C -0.084 174.191 174.900 -1.041 0.000 1.298 66 G CA -0.692 43.605 45.100 -1.338 0.000 0.952 66 G HN 0.591 nan 8.290 nan 0.000 0.477 67 Q N -0.170 119.381 119.800 -0.415 0.000 2.062 67 Q HA 0.287 4.629 4.340 0.003 0.000 0.196 67 Q C 1.257 177.208 176.000 -0.082 0.000 0.967 67 Q CA 1.867 57.528 55.803 -0.237 0.000 0.832 67 Q CB -0.134 28.531 28.738 -0.121 0.000 0.899 67 Q HN 0.791 nan 8.270 nan 0.000 0.442 68 G N -2.484 106.368 108.800 0.086 0.000 2.921 68 G HA2 0.467 4.429 3.960 0.003 0.000 0.291 68 G HA3 0.467 4.429 3.960 0.003 0.000 0.291 68 G C -1.477 173.659 174.900 0.394 0.000 1.370 68 G CA -0.518 44.714 45.100 0.220 0.000 0.847 68 G HN 0.106 nan 8.290 nan 0.000 0.532 69 c N 1.836 120.579 118.600 0.239 0.000 2.271 69 c HA 0.590 5.161 4.570 0.003 0.000 0.323 69 c C -1.603 172.540 174.090 0.087 0.000 1.245 69 c CA -0.925 55.492 56.329 0.146 0.000 1.548 69 c CB 0.093 42.623 42.510 0.032 0.000 2.214 69 c HN 0.563 nan 8.230 nan 0.000 0.477 70 P HA 0.091 nan 4.420 nan 0.000 0.271 70 P C 0.852 178.155 177.300 0.006 0.000 1.244 70 P CA 0.007 63.138 63.100 0.052 0.000 0.793 70 P CB 0.514 32.254 31.700 0.067 0.000 0.984 71 S N -2.073 113.624 115.700 -0.006 0.000 2.547 71 S HA -0.034 4.438 4.470 0.003 0.000 0.235 71 S C 0.677 175.241 174.600 -0.059 0.000 0.980 71 S CA 0.605 58.793 58.200 -0.020 0.000 0.941 71 S CB -1.241 61.950 63.200 -0.015 0.000 0.763 71 S HN 0.684 nan 8.310 nan 0.000 0.532 72 T N 0.752 115.243 114.554 -0.105 0.000 2.823 72 T HA 0.361 4.713 4.350 0.003 0.000 0.279 72 T C -0.093 174.452 174.700 -0.259 0.000 0.998 72 T CA -0.920 61.023 62.100 -0.262 0.000 0.994 72 T CB 0.643 69.342 68.868 -0.282 0.000 0.960 72 T HN 0.481 nan 8.240 nan 0.000 0.448 73 H N 2.406 121.435 119.070 -0.067 0.000 3.184 73 H HA 0.226 4.784 4.556 0.003 0.000 0.274 73 H C -0.351 174.895 175.328 -0.135 0.000 0.962 73 H CA -0.554 55.430 56.048 -0.107 0.000 1.441 73 H CB -0.677 29.028 29.762 -0.096 0.000 1.518 73 H HN 0.373 nan 8.280 nan 0.000 0.539 74 V N 6.138 125.962 119.914 -0.150 0.000 2.530 74 V HA 0.147 4.269 4.120 0.003 0.000 0.282 74 V C 0.717 176.651 176.094 -0.267 0.000 1.048 74 V CA -0.471 61.689 62.300 -0.235 0.000 0.997 74 V CB 1.007 32.609 31.823 -0.368 0.000 0.987 74 V HN 0.618 nan 8.190 nan 0.000 0.477 75 L N 5.975 127.064 121.223 -0.224 0.000 2.365 75 L HA 0.617 4.958 4.340 0.003 0.000 0.273 75 L C -0.834 175.855 176.870 -0.302 0.000 1.000 75 L CA -0.536 54.168 54.840 -0.227 0.000 0.819 75 L CB 2.001 43.993 42.059 -0.111 0.000 1.284 75 L HN 0.431 nan 8.230 nan 0.000 0.418 76 L N 2.689 123.681 121.223 -0.385 0.000 2.325 76 L HA 0.552 4.894 4.340 0.003 0.000 0.281 76 L C -0.069 176.634 176.870 -0.277 0.000 1.004 76 L CA -0.483 54.020 54.840 -0.561 0.000 0.823 76 L CB 1.924 43.294 42.059 -1.148 0.000 1.236 76 L HN 0.598 nan 8.230 nan 0.000 0.415 77 T N -1.766 112.719 114.554 -0.114 0.000 2.829 77 T HA 0.542 4.894 4.350 0.003 0.000 0.280 77 T C -0.833 174.001 174.700 0.223 0.000 0.999 77 T CA -0.694 61.434 62.100 0.045 0.000 0.983 77 T CB 1.879 70.763 68.868 0.026 0.000 0.968 77 T HN 0.529 nan 8.240 nan 0.000 0.446 78 H N 1.105 120.239 119.070 0.106 0.000 2.609 78 H HA 0.640 5.198 4.556 0.003 0.000 0.344 78 H C -1.226 174.122 175.328 0.033 0.000 1.040 78 H CA -0.387 55.730 56.048 0.114 0.000 1.216 78 H CB 1.782 31.638 29.762 0.157 0.000 1.529 78 H HN 0.805 nan 8.280 nan 0.000 0.519 79 T N 6.621 121.037 114.554 -0.230 0.000 2.991 79 T HA 0.375 4.727 4.350 0.003 0.000 0.303 79 T C -0.057 174.419 174.700 -0.373 0.000 1.015 79 T CA -0.597 61.326 62.100 -0.295 0.000 1.007 79 T CB 0.640 69.438 68.868 -0.117 0.000 1.034 79 T HN 0.481 nan 8.240 nan 0.000 0.446 80 I N 3.811 124.128 120.570 -0.422 0.000 2.312 80 I HA 0.378 4.550 4.170 0.003 0.000 0.291 80 I C 0.704 176.656 176.117 -0.275 0.000 1.031 80 I CA -0.220 60.844 61.300 -0.394 0.000 1.293 80 I CB 0.924 38.684 38.000 -0.400 0.000 1.403 80 I HN 0.650 nan 8.210 nan 0.000 0.484 81 S N 7.288 122.857 115.700 -0.219 0.000 2.607 81 S HA 0.657 5.129 4.470 0.003 0.000 0.303 81 S C -0.566 173.949 174.600 -0.141 0.000 1.086 81 S CA -0.941 57.164 58.200 -0.159 0.000 0.995 81 S CB 2.443 65.584 63.200 -0.098 0.000 1.084 81 S HN 0.680 nan 8.310 nan 0.000 0.507 82 R N 1.371 121.796 120.500 -0.125 0.000 2.494 82 R HA 0.595 4.937 4.340 0.003 0.000 0.305 82 R C -1.353 174.925 176.300 -0.036 0.000 0.959 82 R CA -0.748 55.292 56.100 -0.100 0.000 0.864 82 R CB 0.908 31.121 30.300 -0.145 0.000 1.159 82 R HN 0.833 nan 8.270 nan 0.000 0.446 83 I N 4.517 125.075 120.570 -0.021 0.000 2.412 83 I HA 0.297 4.469 4.170 0.003 0.000 0.279 83 I C 0.286 176.412 176.117 0.015 0.000 1.063 83 I CA -0.619 60.687 61.300 0.011 0.000 1.193 83 I CB 1.420 39.422 38.000 0.003 0.000 1.370 83 I HN 0.646 nan 8.210 nan 0.000 0.479 84 A N 4.811 127.659 122.820 0.048 0.000 2.407 84 A HA 0.294 4.615 4.320 0.003 0.000 0.248 84 A C 1.251 178.866 177.584 0.051 0.000 1.082 84 A CA -0.303 51.763 52.037 0.049 0.000 0.785 84 A CB 0.750 19.797 19.000 0.079 0.000 1.020 84 A HN 0.528 nan 8.150 nan 0.000 0.489 85 V N 2.045 121.979 119.914 0.033 0.000 2.626 85 V HA -0.186 3.936 4.120 0.003 0.000 0.252 85 V C 2.426 178.546 176.094 0.043 0.000 1.067 85 V CA 2.523 64.839 62.300 0.026 0.000 1.081 85 V CB -0.635 31.199 31.823 0.018 0.000 0.686 85 V HN 1.053 nan 8.190 nan 0.000 0.468 86 S N -2.100 113.643 115.700 0.071 0.000 2.603 86 S HA 0.033 4.505 4.470 0.003 0.000 0.220 86 S C 0.317 175.028 174.600 0.185 0.000 0.967 86 S CA 0.177 58.436 58.200 0.098 0.000 0.920 86 S CB -0.203 63.051 63.200 0.090 0.000 0.773 86 S HN 0.607 nan 8.310 nan 0.000 0.529 87 Y N 1.692 121.990 120.300 -0.003 0.000 2.462 87 Y HA 0.243 4.794 4.550 0.002 0.000 0.316 87 Y C -0.881 175.013 175.900 -0.010 0.000 1.163 87 Y CA -0.625 57.472 58.100 -0.005 0.000 1.421 87 Y CB 0.376 38.834 38.460 -0.004 0.000 1.149 87 Y HN 0.126 nan 8.280 nan 0.000 0.513 88 Q N 3.741 123.473 119.800 -0.114 0.000 3.004 88 Q HA 0.282 4.623 4.340 0.003 0.000 0.256 88 Q C -0.337 175.603 176.000 -0.101 0.000 1.387 88 Q CA 0.202 55.961 55.803 -0.074 0.000 0.962 88 Q CB 0.027 28.724 28.738 -0.068 0.000 1.676 88 Q HN 0.578 nan 8.270 nan 0.000 0.568 89 T N -2.664 111.872 114.554 -0.030 0.000 2.885 89 T HA 0.402 4.754 4.350 0.003 0.000 0.322 89 T C -3.008 171.728 174.700 0.060 0.000 1.387 89 T CA -2.252 59.848 62.100 -0.001 0.000 1.041 89 T CB 1.495 70.350 68.868 -0.021 0.000 1.287 89 T HN -0.084 nan 8.240 nan 0.000 0.491 90 P HA 0.368 nan 4.420 nan 0.000 0.263 90 P C -0.975 176.348 177.300 0.038 0.000 1.195 90 P CA -0.264 62.848 63.100 0.020 0.000 0.762 90 P CB 0.407 32.108 31.700 0.003 0.000 0.799 91 V N 4.569 124.493 119.914 0.016 0.000 2.531 91 V HA 0.238 4.360 4.120 0.003 0.000 0.301 91 V C -0.108 175.949 176.094 -0.061 0.000 1.034 91 V CA -0.835 61.464 62.300 -0.002 0.000 0.865 91 V CB 1.866 33.689 31.823 -0.001 0.000 0.995 91 V HN 0.380 nan 8.190 nan 0.000 0.424 92 N N 4.333 122.998 118.700 -0.058 0.000 2.452 92 N HA 0.268 5.009 4.740 0.003 0.000 0.266 92 N C 0.711 176.154 175.510 -0.112 0.000 1.209 92 N CA 0.000 52.998 53.050 -0.087 0.000 0.929 92 N CB 1.180 39.632 38.487 -0.058 0.000 1.063 92 N HN 0.580 nan 8.380 nan 0.000 0.472 93 L N 1.291 122.391 121.223 -0.204 0.000 2.189 93 L HA 0.249 4.591 4.340 0.003 0.000 0.199 93 L C 0.325 177.140 176.870 -0.092 0.000 1.074 93 L CA 0.779 55.433 54.840 -0.311 0.000 0.783 93 L CB 0.011 41.579 42.059 -0.818 0.000 0.955 93 L HN 0.307 nan 8.230 nan 0.000 0.460 94 L N -1.121 120.028 121.223 -0.122 0.000 2.401 94 L HA 0.558 4.899 4.340 0.003 0.000 0.266 94 L C -0.623 176.184 176.870 -0.104 0.000 0.991 94 L CA -0.245 54.577 54.840 -0.030 0.000 0.818 94 L CB 2.113 44.169 42.059 -0.005 0.000 1.321 94 L HN -0.110 nan 8.230 nan 0.000 0.413 95 S N 1.249 116.916 115.700 -0.055 0.000 2.552 95 S HA 0.917 5.389 4.470 0.003 0.000 0.272 95 S C -1.755 172.842 174.600 -0.005 0.000 1.150 95 S CA 0.005 58.165 58.200 -0.067 0.000 0.849 95 S CB 1.899 65.068 63.200 -0.052 0.000 1.113 95 S HN 0.923 nan 8.310 nan 0.000 0.458 96 A N 2.750 125.583 122.820 0.020 0.000 2.593 96 A HA 0.927 5.249 4.320 0.003 0.000 0.290 96 A C -1.651 175.969 177.584 0.059 0.000 1.126 96 A CA -0.667 51.404 52.037 0.057 0.000 0.695 96 A CB 1.132 20.192 19.000 0.099 0.000 1.290 96 A HN 0.823 nan 8.150 nan 0.000 0.414 97 I N -0.243 120.348 120.570 0.036 0.000 2.894 97 I HA 0.715 4.887 4.170 0.003 0.000 0.302 97 I C -0.442 175.661 176.117 -0.022 0.000 1.188 97 I CA -0.827 60.472 61.300 -0.001 0.000 1.014 97 I CB 2.558 40.544 38.000 -0.024 0.000 1.242 97 I HN 0.734 nan 8.210 nan 0.000 0.430 98 R N 2.276 122.726 120.500 -0.083 0.000 2.774 98 R HA 0.671 5.013 4.340 0.003 0.000 0.272 98 R C -1.559 174.622 176.300 -0.198 0.000 1.000 98 R CA -0.682 55.355 56.100 -0.105 0.000 0.906 98 R CB 2.108 32.370 30.300 -0.063 0.000 1.227 98 R HN 0.689 nan 8.270 nan 0.000 0.468 99 S N 2.366 117.948 115.700 -0.196 0.000 2.652 99 S HA 0.413 4.885 4.470 0.003 0.000 0.252 99 S C -2.293 172.119 174.600 -0.314 0.000 1.219 99 S CA -1.068 56.982 58.200 -0.251 0.000 1.151 99 S CB 1.749 64.847 63.200 -0.169 0.000 1.080 99 S HN 0.589 nan 8.310 nan 0.000 0.481 100 P HA 0.279 nan 4.420 nan 0.000 0.240 100 P C -0.403 176.542 177.300 -0.593 0.000 1.190 100 P CA 0.054 62.739 63.100 -0.692 0.000 0.781 100 P CB 0.033 30.809 31.700 -1.539 0.000 0.931 101 c N 0.340 118.666 118.600 -0.456 0.000 2.346 101 c HA 0.672 5.243 4.570 0.003 0.000 0.326 101 c C -0.122 173.874 174.090 -0.157 0.000 1.224 101 c CA -0.212 55.938 56.329 -0.299 0.000 1.408 101 c CB 0.502 42.835 42.510 -0.295 0.000 2.089 101 c HN 0.205 nan 8.230 nan 0.000 0.456 112 N N 2.425 121.162 118.700 0.062 0.000 2.513 112 N HA 0.422 5.164 4.740 0.003 0.000 0.268 112 N C -2.708 172.849 175.510 0.078 0.000 1.180 112 N CA -0.687 52.405 53.050 0.070 0.000 0.948 112 N CB 0.640 39.178 38.487 0.086 0.000 1.083 112 N HN 0.341 nan 8.380 nan 0.000 0.455 113 P HA 0.269 nan 4.420 nan 0.000 0.278 113 P C -0.479 176.831 177.300 0.018 0.000 1.238 113 P CA -0.412 62.625 63.100 -0.104 0.000 0.794 113 P CB 0.530 32.193 31.700 -0.062 0.000 0.955 114 W N 1.721 122.959 121.300 -0.104 0.000 2.844 114 W HA 0.577 5.238 4.660 0.003 0.000 0.340 114 W C -2.098 174.299 176.519 -0.203 0.000 1.093 114 W CA -0.902 56.418 57.345 -0.040 0.000 1.212 114 W CB 0.518 29.956 29.460 -0.036 0.000 1.422 114 W HN 0.303 nan 8.180 nan 0.000 0.515 115 Y N 1.146 121.663 120.300 0.363 0.000 2.406 115 Y HA 0.317 4.869 4.550 0.003 0.000 0.340 115 Y C -0.075 176.028 175.900 0.339 0.000 0.975 115 Y CA -0.894 57.375 58.100 0.282 0.000 1.056 115 Y CB 2.247 40.785 38.460 0.130 0.000 1.210 115 Y HN 0.258 nan 8.280 nan 0.000 0.448 116 E N 4.618 125.123 120.200 0.509 0.000 2.279 116 E HA 0.346 4.698 4.350 0.003 0.000 0.252 116 E C -2.909 173.913 176.600 0.370 0.000 0.894 116 E CA -2.131 54.502 56.400 0.389 0.000 0.785 116 E CB 2.127 32.024 29.700 0.327 0.000 1.237 116 E HN 0.300 nan 8.360 nan 0.000 0.418 117 P HA 0.441 nan 4.420 nan 0.000 0.282 117 P C -0.299 177.140 177.300 0.233 0.000 1.249 117 P CA -0.399 62.834 63.100 0.222 0.000 0.806 117 P CB 1.084 32.898 31.700 0.190 0.000 0.984 118 I N 2.040 122.741 120.570 0.219 0.000 2.548 118 I HA 0.308 4.480 4.170 0.003 0.000 0.287 118 I C -1.188 175.099 176.117 0.283 0.000 1.103 118 I CA -0.792 60.662 61.300 0.256 0.000 1.049 118 I CB 1.816 40.000 38.000 0.306 0.000 1.232 118 I HN 0.309 nan 8.210 nan 0.000 0.429 119 Y N 7.065 127.473 120.300 0.181 0.000 2.377 119 Y HA 0.757 5.309 4.550 0.003 0.000 0.339 119 Y C -1.312 174.704 175.900 0.192 0.000 1.011 119 Y CA -0.568 57.645 58.100 0.188 0.000 1.093 119 Y CB 1.409 39.972 38.460 0.172 0.000 1.201 119 Y HN 0.380 nan 8.280 nan 0.000 0.455 120 L N 5.441 126.470 121.223 -0.324 0.000 2.410 120 L HA 0.864 5.206 4.340 0.003 0.000 0.270 120 L C -0.417 176.332 176.870 -0.203 0.000 0.983 120 L CA -0.908 53.849 54.840 -0.139 0.000 0.822 120 L CB 2.303 44.276 42.059 -0.144 0.000 1.285 120 L HN 0.854 nan 8.230 nan 0.000 0.409 121 G N 0.992 109.859 108.800 0.112 0.000 2.752 121 G HA2 0.660 4.622 3.960 0.003 0.000 0.298 121 G HA3 0.660 4.622 3.960 0.003 0.000 0.298 121 G C -1.314 173.757 174.900 0.285 0.000 1.434 121 G CA -0.129 45.127 45.100 0.261 0.000 1.004 121 G HN 0.873 nan 8.290 nan 0.000 0.560 122 G N -0.894 108.097 108.800 0.318 0.000 2.579 122 G HA2 0.611 4.573 3.960 0.003 0.000 0.292 122 G HA3 0.611 4.573 3.960 0.003 0.000 0.292 122 G C -1.384 173.559 174.900 0.071 0.000 1.484 122 G CA -0.466 44.717 45.100 0.139 0.000 0.813 122 G HN 1.146 nan 8.290 nan 0.000 0.515 123 V N 0.858 120.671 119.914 -0.169 0.000 2.461 123 V HA 0.611 4.733 4.120 0.003 0.000 0.275 123 V C -0.604 175.262 176.094 -0.379 0.000 1.047 123 V CA 0.063 62.298 62.300 -0.108 0.000 0.955 123 V CB 0.119 31.903 31.823 -0.064 0.000 0.988 123 V HN 0.481 nan 8.190 nan 0.000 0.471 124 F N 2.110 122.124 119.950 0.106 0.000 2.576 124 F HA 0.466 4.994 4.527 0.003 0.000 0.313 124 F C 0.142 176.015 175.800 0.123 0.000 1.078 124 F CA -0.722 57.331 58.000 0.089 0.000 0.921 124 F CB 1.942 40.983 39.000 0.067 0.000 1.232 124 F HN 0.344 nan 8.300 nan 0.000 0.459 125 Q N 3.391 123.354 119.800 0.271 0.000 2.296 125 Q HA 0.571 4.913 4.340 0.003 0.000 0.257 125 Q C -1.477 174.644 176.000 0.202 0.000 0.942 125 Q CA -0.249 55.684 55.803 0.215 0.000 0.939 125 Q CB 0.835 29.652 28.738 0.132 0.000 1.198 125 Q HN 0.690 nan 8.270 nan 0.000 0.429 126 L N 2.417 123.779 121.223 0.232 0.000 2.313 126 L HA 0.596 4.937 4.340 0.003 0.000 0.268 126 L C -0.192 176.739 176.870 0.101 0.000 1.010 126 L CA -0.968 53.929 54.840 0.095 0.000 0.814 126 L CB 1.821 43.807 42.059 -0.122 0.000 1.304 126 L HN 0.580 nan 8.230 nan 0.000 0.441 127 E N 0.573 120.794 120.200 0.036 0.000 2.288 127 E HA 0.375 4.726 4.350 0.003 0.000 0.268 127 E C -2.575 174.035 176.600 0.016 0.000 0.885 127 E CA -2.143 54.285 56.400 0.046 0.000 0.767 127 E CB 1.940 31.664 29.700 0.041 0.000 1.220 127 E HN 0.179 nan 8.360 nan 0.000 0.427 128 P HA 0.029 nan 4.420 nan 0.000 0.260 128 P C 0.716 178.016 177.300 0.001 0.000 1.185 128 P CA 1.115 64.226 63.100 0.017 0.000 0.763 128 P CB 0.248 31.966 31.700 0.030 0.000 0.776 129 G N 2.431 111.222 108.800 -0.015 0.000 2.238 129 G HA2 -0.177 3.785 3.960 0.003 0.000 0.217 129 G HA3 -0.177 3.785 3.960 0.003 0.000 0.217 129 G C -0.053 174.831 174.900 -0.026 0.000 0.996 129 G CA -0.476 44.615 45.100 -0.015 0.000 0.632 129 G HN 0.471 nan 8.290 nan 0.000 0.503 130 D N 1.429 121.805 120.400 -0.041 0.000 2.488 130 D HA 0.331 4.973 4.640 0.003 0.000 0.238 130 D C 0.937 177.199 176.300 -0.064 0.000 1.138 130 D CA 0.510 54.479 54.000 -0.052 0.000 0.873 130 D CB 0.427 41.179 40.800 -0.080 0.000 1.183 130 D HN 0.402 nan 8.370 nan 0.000 0.458 131 R N 2.216 122.690 120.500 -0.044 0.000 2.393 131 R HA 0.523 4.864 4.340 0.003 0.000 0.310 131 R C -0.425 175.855 176.300 -0.033 0.000 0.968 131 R CA -0.760 55.321 56.100 -0.033 0.000 0.867 131 R CB 1.350 31.644 30.300 -0.011 0.000 1.124 131 R HN 0.296 nan 8.270 nan 0.000 0.450 132 L N 2.063 123.278 121.223 -0.012 0.000 2.341 132 L HA 0.446 4.788 4.340 0.003 0.000 0.278 132 L C -0.155 176.779 176.870 0.106 0.000 1.005 132 L CA -0.603 54.255 54.840 0.030 0.000 0.818 132 L CB 2.048 44.151 42.059 0.073 0.000 1.259 132 L HN 0.716 nan 8.230 nan 0.000 0.418 133 S N 1.815 117.507 115.700 -0.012 0.000 2.536 133 S HA 0.842 5.314 4.470 0.003 0.000 0.287 133 S C -0.711 173.710 174.600 -0.298 0.000 1.101 133 S CA -0.754 57.417 58.200 -0.048 0.000 0.950 133 S CB 2.216 65.430 63.200 0.024 0.000 1.056 133 S HN 0.665 nan 8.310 nan 0.000 0.481 134 A N 2.617 125.196 122.820 -0.400 0.000 2.316 134 A HA 0.680 5.002 4.320 0.003 0.000 0.324 134 A C -0.108 177.539 177.584 0.107 0.000 1.375 134 A CA -0.648 51.167 52.037 -0.369 0.000 0.882 134 A CB 0.178 18.675 19.000 -0.838 0.000 1.152 134 A HN 0.865 nan 8.150 nan 0.000 0.512 135 E N 1.260 121.504 120.200 0.073 0.000 2.243 135 E HA 0.760 5.111 4.350 0.003 0.000 0.260 135 E C -0.494 176.239 176.600 0.221 0.000 0.985 135 E CA -0.747 55.730 56.400 0.128 0.000 0.858 135 E CB 2.338 32.076 29.700 0.064 0.000 1.210 135 E HN 0.744 nan 8.360 nan 0.000 0.411 136 I N -1.173 119.504 120.570 0.179 0.000 2.894 136 I HA 0.353 4.525 4.170 0.003 0.000 0.302 136 I C 0.319 176.537 176.117 0.169 0.000 1.188 136 I CA -1.020 60.422 61.300 0.236 0.000 1.014 136 I CB 1.928 40.100 38.000 0.287 0.000 1.242 136 I HN 0.418 nan 8.210 nan 0.000 0.430 137 N N 2.856 121.650 118.700 0.156 0.000 2.354 137 N HA -0.049 4.693 4.740 0.003 0.000 0.179 137 N C 0.258 175.839 175.510 0.120 0.000 1.021 137 N CA 0.758 53.867 53.050 0.098 0.000 0.887 137 N CB -0.013 38.504 38.487 0.049 0.000 0.974 137 N HN 0.571 nan 8.380 nan 0.000 0.437 138 R N 0.640 121.259 120.500 0.198 0.000 2.494 138 R HA 0.333 4.675 4.340 0.003 0.000 0.284 138 R C -2.002 174.493 176.300 0.323 0.000 1.525 138 R CA -1.780 54.473 56.100 0.256 0.000 1.460 138 R CB 1.360 31.840 30.300 0.299 0.000 1.134 138 R HN 0.124 nan 8.270 nan 0.000 0.592 139 P HA -0.124 nan 4.420 nan 0.000 0.221 139 P C 0.739 178.058 177.300 0.031 0.000 1.150 139 P CA 0.982 64.138 63.100 0.092 0.000 0.800 139 P CB 0.297 32.022 31.700 0.042 0.000 0.787 140 D N -1.891 118.514 120.400 0.009 0.000 2.392 140 D HA -0.177 4.465 4.640 0.003 0.000 0.228 140 D C 0.849 177.006 176.300 -0.237 0.000 1.003 140 D CA 0.811 54.729 54.000 -0.137 0.000 0.917 140 D CB -1.014 39.670 40.800 -0.193 0.000 0.890 140 D HN 0.279 nan 8.370 nan 0.000 0.532 141 Y N -0.093 120.245 120.300 0.062 0.000 2.507 141 Y HA 0.316 4.868 4.550 0.003 0.000 0.254 141 Y C 1.013 176.931 175.900 0.030 0.000 1.171 141 Y CA -0.657 57.516 58.100 0.122 0.000 1.238 141 Y CB 0.661 39.344 38.460 0.371 0.000 1.148 141 Y HN -0.142 nan 8.280 nan 0.000 0.525 142 L N 1.195 122.364 121.223 -0.090 0.000 2.439 142 L HA 0.062 4.404 4.340 0.003 0.000 0.269 142 L C -0.131 176.355 176.870 -0.641 0.000 1.179 142 L CA 0.294 54.866 54.840 -0.447 0.000 0.828 142 L CB 0.530 42.246 42.059 -0.572 0.000 1.106 142 L HN 0.096 nan 8.230 nan 0.000 0.467 143 D N 2.295 122.367 120.400 -0.546 0.000 2.408 143 D HA 0.238 4.880 4.640 0.003 0.000 0.243 143 D C -0.282 175.887 176.300 -0.218 0.000 1.075 143 D CA -0.241 53.537 54.000 -0.370 0.000 0.832 143 D CB 1.139 41.892 40.800 -0.078 0.000 1.162 143 D HN 0.300 nan 8.370 nan 0.000 0.515 144 F N 1.655 121.597 119.950 -0.012 0.000 2.688 144 F HA 0.234 4.763 4.527 0.003 0.000 0.310 144 F C 2.065 177.876 175.800 0.019 0.000 1.098 144 F CA -0.640 57.358 58.000 -0.004 0.000 1.228 144 F CB 0.643 39.628 39.000 -0.025 0.000 1.042 144 F HN 0.424 nan 8.300 nan 0.000 0.557 145 A N 0.871 123.786 122.820 0.158 0.000 1.873 145 A HA -0.203 4.119 4.320 0.003 0.000 0.219 145 A C 1.132 178.781 177.584 0.109 0.000 1.269 145 A CA 1.555 53.659 52.037 0.111 0.000 0.671 145 A CB -0.552 18.500 19.000 0.086 0.000 0.842 145 A HN 0.370 nan 8.150 nan 0.000 0.460 146 E N -0.710 119.556 120.200 0.109 0.000 2.254 146 E HA 0.464 4.816 4.350 0.003 0.000 0.258 146 E C -0.108 176.567 176.600 0.125 0.000 1.033 146 E CA -0.144 56.314 56.400 0.097 0.000 0.893 146 E CB 1.259 31.004 29.700 0.075 0.000 1.204 146 E HN 0.549 nan 8.360 nan 0.000 0.425 147 S N -0.889 114.876 115.700 0.109 0.000 2.632 147 S HA 0.454 4.926 4.470 0.003 0.000 0.267 147 S C 1.017 175.715 174.600 0.164 0.000 1.276 147 S CA -0.129 58.148 58.200 0.129 0.000 0.998 147 S CB 1.039 64.298 63.200 0.099 0.000 0.953 147 S HN 0.898 nan 8.310 nan 0.000 0.547 148 G N 0.504 109.437 108.800 0.221 0.000 2.153 148 G HA2 -0.261 3.700 3.960 0.003 0.000 0.252 148 G HA3 -0.261 3.700 3.960 0.003 0.000 0.252 148 G C 0.420 175.572 174.900 0.421 0.000 0.994 148 G CA 0.689 45.960 45.100 0.285 0.000 0.698 148 G HN 0.730 nan 8.290 nan 0.000 0.521 149 Q N -1.493 118.523 119.800 0.361 0.000 2.394 149 Q HA 0.351 4.693 4.340 0.003 0.000 0.218 149 Q C 0.546 176.684 176.000 0.230 0.000 0.907 149 Q CA 0.987 56.964 55.803 0.289 0.000 0.919 149 Q CB 1.194 30.055 28.738 0.205 0.000 1.051 149 Q HN 0.471 nan 8.270 nan 0.000 0.538 150 V N 1.740 121.826 119.914 0.286 0.000 2.443 150 V HA 0.414 4.535 4.120 0.003 0.000 0.293 150 V C -1.205 175.143 176.094 0.423 0.000 1.021 150 V CA -0.909 61.510 62.300 0.200 0.000 0.848 150 V CB 0.636 32.574 31.823 0.191 0.000 0.998 150 V HN 0.230 nan 8.190 nan 0.000 0.424 151 Y N 3.406 123.941 120.300 0.392 0.000 2.670 151 Y HA 0.880 5.431 4.550 0.003 0.000 0.334 151 Y C -1.689 174.185 175.900 -0.043 0.000 1.185 151 Y CA -1.951 56.271 58.100 0.205 0.000 1.053 151 Y CB 1.767 40.236 38.460 0.014 0.000 1.298 151 Y HN 0.461 nan 8.280 nan 0.000 0.459 152 F N 1.000 120.624 119.950 -0.543 0.000 2.605 152 F HA 0.848 5.376 4.527 0.003 0.000 0.320 152 F C -0.971 174.378 175.800 -0.751 0.000 1.159 152 F CA -1.055 56.455 58.000 -0.818 0.000 0.999 152 F CB 1.837 39.892 39.000 -1.576 0.000 1.258 152 F HN 1.013 nan 8.300 nan 0.000 0.464 153 G N 5.860 114.040 108.800 -1.035 0.000 2.704 153 G HA2 0.694 4.656 3.960 0.003 0.000 0.293 153 G HA3 0.694 4.656 3.960 0.003 0.000 0.293 153 G C -1.907 172.429 174.900 -0.940 0.000 1.421 153 G CA -0.728 43.709 45.100 -1.105 0.000 0.870 153 G HN 1.032 nan 8.290 nan 0.000 0.492 154 I N -1.555 118.754 120.570 -0.435 0.000 2.994 154 I HA 0.883 5.055 4.170 0.003 0.000 0.306 154 I C -1.545 174.645 176.117 0.121 0.000 1.195 154 I CA -1.450 59.803 61.300 -0.078 0.000 1.001 154 I CB 2.767 40.722 38.000 -0.076 0.000 1.244 154 I HN 0.595 nan 8.210 nan 0.000 0.437 155 I N 3.341 124.053 120.570 0.236 0.000 2.627 155 I HA 0.599 4.771 4.170 0.003 0.000 0.288 155 I C -0.282 175.829 176.117 -0.011 0.000 1.202 155 I CA -0.484 60.904 61.300 0.147 0.000 1.050 155 I CB 1.766 39.837 38.000 0.119 0.000 1.264 155 I HN 0.985 nan 8.210 nan 0.000 0.429 156 A N 7.954 130.602 122.820 -0.286 0.000 2.548 156 A HA 0.424 4.746 4.320 0.003 0.000 0.247 156 A C -0.438 176.969 177.584 -0.294 0.000 1.067 156 A CA 0.303 51.923 52.037 -0.696 0.000 0.757 156 A CB 0.086 18.650 19.000 -0.727 0.000 0.996 156 A HN 0.735 nan 8.150 nan 0.000 0.504 157 L N 0.000 121.077 121.223 -0.243 0.000 2.949 157 L HA 0.000 4.342 4.340 0.003 0.000 0.249 157 L CA 0.000 54.771 54.840 -0.116 0.000 0.813 157 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502