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 1eh6_1_A DATA FIRST_RESID 5 DATA SEQUENCE CEMKRTTLDS PLGKLELSGC EQGLHEIKLL GXXXXXXXXX EVPAPAAVLG DATA SEQUENCE GPEPLMQCTA WLNAYFHQPE AIEEFPVPAL HHPVFQQESF TRQVLWKLLK DATA SEQUENCE VVKFGEVISY QQLAALAGNP KAARAVGGAM RGNPVPILIP CHRVVCSSGA DATA SEQUENCE VGNYSGGLAV KEWLLAHEGH RLGKPGL 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 175.004 174.990 0.024 0.000 1.270 5 C CA 0.000 59.067 59.018 0.082 0.000 1.963 5 C CB 0.000 27.837 27.740 0.162 0.000 2.134 6 E N 2.471 122.677 120.200 0.011 0.000 2.238 6 E HA 0.227 4.578 4.350 0.002 0.000 0.264 6 E C 0.158 176.743 176.600 -0.026 0.000 1.136 6 E CA -0.051 56.344 56.400 -0.008 0.000 0.929 6 E CB 0.502 30.202 29.700 -0.001 0.000 1.010 6 E HN 0.600 nan 8.360 nan 0.000 0.440 7 M N 5.433 124.999 119.600 -0.057 0.000 2.184 7 M HA 0.158 4.639 4.480 0.002 0.000 0.351 7 M C -1.081 175.194 176.300 -0.042 0.000 1.395 7 M CA 0.058 55.305 55.300 -0.088 0.000 1.117 7 M CB 0.435 32.954 32.600 -0.135 0.000 1.708 7 M HN 0.181 nan 8.290 nan 0.000 0.468 8 K N 5.134 125.521 120.400 -0.022 0.000 2.267 8 K HA 0.669 4.990 4.320 0.002 0.000 0.246 8 K C -0.771 175.833 176.600 0.008 0.000 0.954 8 K CA -0.554 55.732 56.287 -0.001 0.000 0.824 8 K CB 1.994 34.502 32.500 0.012 0.000 1.167 8 K HN 0.699 nan 8.250 nan 0.000 0.431 9 R N -0.164 120.344 120.500 0.013 0.000 2.771 9 R HA 0.599 4.940 4.340 0.002 0.000 0.274 9 R C -0.658 175.657 176.300 0.025 0.000 0.987 9 R CA -0.785 55.328 56.100 0.021 0.000 0.908 9 R CB 2.282 32.590 30.300 0.015 0.000 1.213 9 R HN 0.624 nan 8.270 nan 0.000 0.468 10 T N 0.266 114.839 114.554 0.032 0.000 2.853 10 T HA 0.455 4.806 4.350 0.002 0.000 0.311 10 T C -1.390 173.331 174.700 0.034 0.000 1.307 10 T CA -0.522 61.597 62.100 0.033 0.000 1.019 10 T CB 1.788 70.680 68.868 0.040 0.000 1.264 10 T HN 0.698 nan 8.240 nan 0.000 0.497 11 T N 1.514 116.085 114.554 0.028 0.000 2.863 11 T HA 0.786 5.137 4.350 0.002 0.000 0.285 11 T C -1.175 173.541 174.700 0.026 0.000 1.009 11 T CA -0.859 61.256 62.100 0.025 0.000 0.989 11 T CB 1.576 70.451 68.868 0.013 0.000 1.004 11 T HN 0.508 nan 8.240 nan 0.000 0.455 12 L N 1.748 122.988 121.223 0.027 0.000 2.406 12 L HA 0.626 4.967 4.340 0.002 0.000 0.272 12 L C -1.087 175.779 176.870 -0.008 0.000 0.980 12 L CA -0.305 54.551 54.840 0.027 0.000 0.831 12 L CB 1.765 43.864 42.059 0.066 0.000 1.253 12 L HN 0.738 nan 8.230 nan 0.000 0.406 13 D N 1.996 122.380 120.400 -0.027 0.000 2.341 13 D HA 0.640 5.281 4.640 0.002 0.000 0.245 13 D C -0.437 175.789 176.300 -0.123 0.000 1.106 13 D CA 0.780 54.738 54.000 -0.071 0.000 0.905 13 D CB 1.056 41.820 40.800 -0.061 0.000 1.202 13 D HN 0.720 nan 8.370 nan 0.000 0.426 14 S N 0.572 116.132 115.700 -0.233 0.000 2.615 14 S HA 0.453 4.924 4.470 0.002 0.000 0.269 14 S C -2.463 171.813 174.600 -0.541 0.000 1.161 14 S CA -1.070 56.843 58.200 -0.478 0.000 0.817 14 S CB 1.450 64.180 63.200 -0.782 0.000 1.131 14 S HN 0.072 nan 8.310 nan 0.000 0.467 15 P HA 0.044 nan 4.420 nan 0.000 0.221 15 P C 0.768 177.622 177.300 -0.744 0.000 1.145 15 P CA 0.781 63.476 63.100 -0.675 0.000 0.795 15 P CB -0.001 31.210 31.700 -0.815 0.000 0.775 16 L N -2.267 118.513 121.223 -0.739 0.000 2.611 16 L HA 0.351 4.692 4.340 0.002 0.000 0.229 16 L C 1.345 178.049 176.870 -0.277 0.000 1.137 16 L CA 0.594 55.147 54.840 -0.480 0.000 0.901 16 L CB -1.149 40.724 42.059 -0.309 0.000 1.098 16 L HN 0.036 nan 8.230 nan 0.000 0.456 17 G N -0.604 108.033 108.800 -0.272 0.000 2.610 17 G HA2 -0.192 3.769 3.960 0.002 0.000 0.304 17 G HA3 -0.192 3.769 3.960 0.002 0.000 0.304 17 G C -0.298 174.520 174.900 -0.136 0.000 1.309 17 G CA -0.907 44.094 45.100 -0.164 0.000 0.906 17 G HN 0.026 nan 8.290 nan 0.000 0.521 18 K N -0.163 120.188 120.400 -0.083 0.000 2.401 18 K HA 0.410 4.731 4.320 0.002 0.000 0.278 18 K C 0.088 176.669 176.600 -0.031 0.000 1.018 18 K CA 0.164 56.418 56.287 -0.054 0.000 0.981 18 K CB 0.296 32.775 32.500 -0.034 0.000 0.933 18 K HN 0.384 nan 8.250 nan 0.000 0.477 19 L N 2.986 124.202 121.223 -0.011 0.000 2.333 19 L HA 0.316 4.657 4.340 0.002 0.000 0.280 19 L C -0.002 176.888 176.870 0.033 0.000 1.004 19 L CA -0.556 54.298 54.840 0.024 0.000 0.820 19 L CB 1.578 43.673 42.059 0.060 0.000 1.247 19 L HN 0.621 nan 8.230 nan 0.000 0.416 20 E N 4.741 124.961 120.200 0.034 0.000 2.146 20 E HA 0.466 4.817 4.350 0.002 0.000 0.282 20 E C -1.356 175.275 176.600 0.052 0.000 0.989 20 E CA -0.602 55.820 56.400 0.036 0.000 0.799 20 E CB 1.073 30.790 29.700 0.028 0.000 1.088 20 E HN 0.502 nan 8.360 nan 0.000 0.397 21 L N 3.652 124.909 121.223 0.057 0.000 2.307 21 L HA 0.463 4.804 4.340 0.002 0.000 0.284 21 L C -0.146 176.765 176.870 0.067 0.000 1.023 21 L CA -0.784 54.098 54.840 0.070 0.000 0.810 21 L CB 1.544 43.650 42.059 0.077 0.000 1.231 21 L HN 0.508 nan 8.230 nan 0.000 0.423 22 S N 1.129 116.880 115.700 0.085 0.000 2.541 22 S HA 0.992 5.463 4.470 0.002 0.000 0.280 22 S C -0.411 174.267 174.600 0.129 0.000 1.112 22 S CA -0.426 57.821 58.200 0.078 0.000 0.925 22 S CB 2.533 65.768 63.200 0.059 0.000 1.067 22 S HN 0.979 nan 8.310 nan 0.000 0.479 23 G N -0.141 108.717 108.800 0.096 0.000 2.430 23 G HA2 0.613 4.574 3.960 0.002 0.000 0.300 23 G HA3 0.613 4.574 3.960 0.002 0.000 0.300 23 G C -0.666 174.300 174.900 0.110 0.000 1.330 23 G CA -0.071 45.141 45.100 0.188 0.000 0.813 23 G HN 1.835 nan 8.290 nan 0.000 0.487 24 C N -2.402 117.002 119.300 0.174 0.000 3.308 24 C HA 0.834 5.295 4.460 0.002 0.000 0.360 24 C C 1.377 176.399 174.990 0.054 0.000 1.695 24 C CA -0.348 58.723 59.018 0.088 0.000 1.366 24 C CB 1.227 29.027 27.740 0.100 0.000 2.121 24 C HN 0.726 nan 8.230 nan 0.000 0.442 25 E N 0.281 120.488 120.200 0.012 0.000 2.118 25 E HA -0.208 4.143 4.350 0.002 0.000 0.195 25 E C 1.956 178.526 176.600 -0.050 0.000 0.992 25 E CA 1.709 58.101 56.400 -0.013 0.000 0.804 25 E CB -0.391 29.296 29.700 -0.021 0.000 0.741 25 E HN 0.721 nan 8.360 nan 0.000 0.458 26 Q N -0.167 119.555 119.800 -0.130 0.000 2.297 26 Q HA 0.078 4.419 4.340 0.002 0.000 0.204 26 Q C 0.773 176.683 176.000 -0.149 0.000 0.962 26 Q CA 0.860 56.505 55.803 -0.263 0.000 0.879 26 Q CB 0.418 28.700 28.738 -0.760 0.000 0.947 26 Q HN 0.199 nan 8.270 nan 0.000 0.462 27 G N 0.003 108.796 108.800 -0.012 0.000 2.321 27 G HA2 0.192 4.153 3.960 0.002 0.000 0.298 27 G HA3 0.192 4.153 3.960 0.002 0.000 0.298 27 G C -2.172 172.819 174.900 0.153 0.000 1.385 27 G CA -1.077 44.061 45.100 0.064 0.000 0.856 27 G HN 0.037 nan 8.290 nan 0.000 0.584 28 L N 0.649 121.930 121.223 0.097 0.000 2.416 28 L HA 0.525 4.866 4.340 0.002 0.000 0.272 28 L C 1.202 178.177 176.870 0.176 0.000 1.161 28 L CA 0.082 54.999 54.840 0.129 0.000 0.845 28 L CB 0.342 42.426 42.059 0.042 0.000 1.119 28 L HN 0.740 nan 8.230 nan 0.000 0.464 29 H N 2.878 122.036 119.070 0.145 0.000 2.406 29 H HA 0.252 4.809 4.556 0.001 0.000 0.304 29 H C -0.162 175.303 175.328 0.228 0.000 1.042 29 H CA 0.664 56.843 56.048 0.219 0.000 1.360 29 H CB 0.984 30.850 29.762 0.174 0.000 1.448 29 H HN 0.716 nan 8.280 nan 0.000 0.553 30 E N 0.296 120.659 120.200 0.271 0.000 2.390 30 E HA 0.351 4.702 4.350 0.002 0.000 0.280 30 E C -1.761 174.900 176.600 0.102 0.000 0.992 30 E CA -0.441 56.059 56.400 0.166 0.000 0.790 30 E CB 2.166 31.977 29.700 0.186 0.000 1.248 30 E HN 0.049 nan 8.360 nan 0.000 0.447 31 I N 3.217 123.826 120.570 0.065 0.000 2.410 31 I HA 0.362 4.533 4.170 0.002 0.000 0.286 31 I C -0.580 175.564 176.117 0.045 0.000 1.009 31 I CA -0.620 60.714 61.300 0.057 0.000 1.111 31 I CB 1.698 39.727 38.000 0.049 0.000 1.262 31 I HN 0.267 nan 8.210 nan 0.000 0.443 32 K N 6.327 126.754 120.400 0.044 0.000 2.274 32 K HA 0.544 4.865 4.320 0.002 0.000 0.262 32 K C -1.312 175.303 176.600 0.026 0.000 0.961 32 K CA -0.794 55.510 56.287 0.029 0.000 0.833 32 K CB 1.304 33.820 32.500 0.027 0.000 1.102 32 K HN 0.383 nan 8.250 nan 0.000 0.436 33 L N 6.167 127.401 121.223 0.019 0.000 2.283 33 L HA 0.182 4.523 4.340 0.002 0.000 0.287 33 L C 0.854 177.725 176.870 0.001 0.000 1.073 33 L CA 0.383 55.232 54.840 0.015 0.000 0.822 33 L CB 0.729 42.804 42.059 0.027 0.000 1.186 33 L HN 0.713 nan 8.230 nan 0.000 0.436 34 L N 2.858 124.078 121.223 -0.006 0.000 2.492 34 L HA 0.313 4.654 4.340 0.002 0.000 0.223 34 L C 1.191 178.051 176.870 -0.016 0.000 1.132 34 L CA 0.427 55.262 54.840 -0.009 0.000 0.850 34 L CB -0.606 41.447 42.059 -0.010 0.000 0.966 34 L HN 0.903 nan 8.230 nan 0.000 0.454 46 V N 4.112 124.016 119.914 -0.018 0.000 2.357 46 V HA 0.339 4.460 4.120 0.002 0.000 0.284 46 V C -2.384 173.573 176.094 -0.227 0.000 1.018 46 V CA -1.630 60.606 62.300 -0.106 0.000 0.841 46 V CB 0.950 32.733 31.823 -0.068 0.000 0.991 46 V HN -0.002 nan 8.190 nan 0.000 0.437 47 P HA 0.343 nan 4.420 nan 0.000 0.264 47 P C -0.425 176.745 177.300 -0.217 0.000 1.193 47 P CA 0.388 63.117 63.100 -0.617 0.000 0.763 47 P CB 0.638 31.957 31.700 -0.635 0.000 0.810 48 A N 4.705 127.462 122.820 -0.106 0.000 2.354 48 A HA 0.828 5.149 4.320 0.002 0.000 0.321 48 A C -2.459 175.123 177.584 -0.004 0.000 1.125 48 A CA -1.373 50.637 52.037 -0.046 0.000 0.799 48 A CB 0.815 19.793 19.000 -0.037 0.000 1.293 48 A HN 0.417 nan 8.150 nan 0.000 0.452 49 P HA 0.579 nan 4.420 nan 0.000 0.283 49 P C -0.470 176.847 177.300 0.027 0.000 1.271 49 P CA -0.291 62.821 63.100 0.021 0.000 0.841 49 P CB 1.573 33.282 31.700 0.015 0.000 1.122 50 A N 0.862 123.707 122.820 0.040 0.000 2.440 50 A HA 0.423 4.744 4.320 0.002 0.000 0.251 50 A C 1.585 179.186 177.584 0.028 0.000 1.089 50 A CA 0.231 52.293 52.037 0.041 0.000 0.779 50 A CB -0.261 18.770 19.000 0.053 0.000 1.022 50 A HN 0.605 nan 8.150 nan 0.000 0.492 51 A N 2.316 125.149 122.820 0.022 0.000 1.940 51 A HA 0.168 4.489 4.320 0.002 0.000 0.219 51 A C 0.834 178.429 177.584 0.017 0.000 1.176 51 A CA 1.754 53.800 52.037 0.015 0.000 0.631 51 A CB -0.302 18.705 19.000 0.011 0.000 0.814 51 A HN 0.958 nan 8.150 nan 0.000 0.446 52 V N 1.307 121.234 119.914 0.022 0.000 2.407 52 V HA 0.353 4.474 4.120 0.002 0.000 0.291 52 V C -0.163 175.948 176.094 0.028 0.000 1.018 52 V CA -0.517 61.796 62.300 0.022 0.000 0.842 52 V CB 1.331 33.166 31.823 0.020 0.000 0.996 52 V HN 0.386 nan 8.190 nan 0.000 0.426 53 L N 3.921 125.160 121.223 0.027 0.000 2.468 53 L HA 0.882 5.223 4.340 0.002 0.000 0.254 53 L C 1.007 177.896 176.870 0.032 0.000 1.171 53 L CA 0.278 55.137 54.840 0.033 0.000 0.809 53 L CB 0.936 43.013 42.059 0.030 0.000 1.155 53 L HN 0.890 nan 8.230 nan 0.000 0.473 54 G N -0.108 108.714 108.800 0.037 0.000 2.655 54 G HA2 0.001 3.962 3.960 0.002 0.000 0.680 54 G HA3 0.001 3.962 3.960 0.002 0.000 0.680 54 G C -0.043 174.879 174.900 0.037 0.000 1.302 54 G CA -0.659 44.461 45.100 0.034 0.000 0.872 54 G HN 1.004 nan 8.290 nan 0.000 0.540 55 G N 0.459 109.278 108.800 0.033 0.000 2.593 55 G HA2 0.549 4.510 3.960 0.002 0.000 0.279 55 G HA3 0.549 4.510 3.960 0.002 0.000 0.279 55 G C -1.230 173.689 174.900 0.033 0.000 1.329 55 G CA 0.303 45.423 45.100 0.033 0.000 1.036 55 G HN 0.849 nan 8.290 nan 0.000 0.555 56 P HA 0.065 nan 4.420 nan 0.000 0.269 56 P C 0.580 177.903 177.300 0.038 0.000 1.215 56 P CA -0.100 63.019 63.100 0.031 0.000 0.780 56 P CB 1.193 32.911 31.700 0.031 0.000 0.898 57 E N 2.049 122.269 120.200 0.033 0.000 2.136 57 E HA -0.218 4.133 4.350 0.002 0.000 0.202 57 E C -0.852 175.777 176.600 0.047 0.000 1.019 57 E CA 2.027 58.450 56.400 0.038 0.000 0.819 57 E CB -1.294 28.423 29.700 0.028 0.000 0.739 57 E HN 0.396 nan 8.360 nan 0.000 0.458 58 P HA -0.159 nan 4.420 nan 0.000 0.216 58 P C 1.206 178.543 177.300 0.062 0.000 1.150 58 P CA 0.897 64.024 63.100 0.046 0.000 0.837 58 P CB 0.048 31.776 31.700 0.048 0.000 0.786 59 L N -1.772 119.491 121.223 0.067 0.000 2.056 59 L HA -0.071 4.270 4.340 0.002 0.000 0.207 59 L C 2.399 179.320 176.870 0.085 0.000 1.078 59 L CA 1.900 56.784 54.840 0.074 0.000 0.749 59 L CB -1.192 40.907 42.059 0.066 0.000 0.901 59 L HN -0.044 nan 8.230 nan 0.000 0.433 60 M N -1.856 117.793 119.600 0.082 0.000 2.175 60 M HA -0.231 4.250 4.480 0.002 0.000 0.264 60 M C 2.210 178.587 176.300 0.128 0.000 1.063 60 M CA 1.492 56.849 55.300 0.095 0.000 1.119 60 M CB -0.407 32.242 32.600 0.081 0.000 1.377 60 M HN 0.277 nan 8.290 nan 0.000 0.415 61 Q N -0.638 119.237 119.800 0.125 0.000 2.119 61 Q HA -0.186 4.155 4.340 0.002 0.000 0.201 61 Q C 2.374 178.497 176.000 0.206 0.000 0.972 61 Q CA 1.452 57.355 55.803 0.167 0.000 0.847 61 Q CB -0.278 28.533 28.738 0.121 0.000 0.903 61 Q HN 0.619 nan 8.270 nan 0.000 0.433 62 C N 0.166 119.555 119.300 0.147 0.000 2.440 62 C HA -0.112 4.349 4.460 0.002 0.000 0.278 62 C C 2.678 177.801 174.990 0.222 0.000 1.295 62 C CA 1.342 60.452 59.018 0.154 0.000 1.738 62 C CB -0.836 26.955 27.740 0.085 0.000 1.987 62 C HN 0.527 nan 8.230 nan 0.000 0.492 63 T N 0.770 115.430 114.554 0.177 0.000 2.746 63 T HA -0.078 4.273 4.350 0.002 0.000 0.267 63 T C 2.081 176.883 174.700 0.170 0.000 1.039 63 T CA 1.715 63.915 62.100 0.167 0.000 1.142 63 T CB -0.490 68.453 68.868 0.126 0.000 0.866 63 T HN 0.678 nan 8.240 nan 0.000 0.444 64 A N 0.069 122.999 122.820 0.183 0.000 1.930 64 A HA -0.075 4.246 4.320 0.002 0.000 0.217 64 A C 2.048 179.600 177.584 -0.053 0.000 1.175 64 A CA 1.285 53.407 52.037 0.141 0.000 0.627 64 A CB -1.035 18.158 19.000 0.322 0.000 0.815 64 A HN 0.706 nan 8.150 nan 0.000 0.443 65 W N 0.468 121.740 121.300 -0.047 0.000 2.379 65 W HA -0.108 4.553 4.660 0.001 0.000 0.307 65 W C 1.790 178.251 176.519 -0.097 0.000 1.200 65 W CA 1.787 59.068 57.345 -0.107 0.000 1.297 65 W CB -0.184 29.305 29.460 0.049 0.000 1.140 65 W HN 0.246 nan 8.180 nan 0.000 0.507 66 L N 0.541 121.992 121.223 0.380 0.000 2.046 66 L HA -0.249 4.092 4.340 0.002 0.000 0.208 66 L C 2.320 179.315 176.870 0.209 0.000 1.077 66 L CA 1.848 56.888 54.840 0.333 0.000 0.747 66 L CB -1.157 41.157 42.059 0.425 0.000 0.896 66 L HN 0.124 nan 8.230 nan 0.000 0.432 67 N N 0.298 119.079 118.700 0.136 0.000 2.104 67 N HA -0.204 4.537 4.740 0.002 0.000 0.190 67 N C 1.775 177.276 175.510 -0.016 0.000 1.024 67 N CA 1.671 54.816 53.050 0.159 0.000 0.853 67 N CB -0.050 38.492 38.487 0.092 0.000 1.008 67 N HN 0.287 nan 8.380 nan 0.000 0.424 68 A N -0.730 121.867 122.820 -0.372 0.000 1.898 68 A HA -0.128 4.193 4.320 0.002 0.000 0.216 68 A C 2.187 179.510 177.584 -0.435 0.000 1.181 68 A CA 1.347 53.055 52.037 -0.548 0.000 0.620 68 A CB -1.312 16.925 19.000 -1.273 0.000 0.819 68 A HN 0.584 nan 8.150 nan 0.000 0.442 69 Y N -0.392 119.510 120.300 -0.664 0.000 2.081 69 Y HA -0.269 4.282 4.550 0.002 0.000 0.280 69 Y C 1.925 177.643 175.900 -0.304 0.000 1.163 69 Y CA 2.225 59.947 58.100 -0.631 0.000 1.135 69 Y CB -0.498 37.392 38.460 -0.949 0.000 0.970 69 Y HN 0.292 nan 8.280 nan 0.000 0.498 70 F N -1.530 118.276 119.950 -0.239 0.000 2.234 70 F HA -0.127 4.401 4.527 0.001 0.000 0.296 70 F C 2.159 177.626 175.800 -0.554 0.000 1.089 70 F CA 1.486 59.192 58.000 -0.490 0.000 1.343 70 F CB -0.174 38.408 39.000 -0.696 0.000 1.040 70 F HN 0.161 nan 8.300 nan 0.000 0.498 71 H N -1.761 117.396 119.070 0.145 0.000 2.874 71 H HA 0.221 4.778 4.556 0.001 0.000 0.264 71 H C 0.463 175.788 175.328 -0.005 0.000 1.007 71 H CA 0.367 56.461 56.048 0.077 0.000 1.207 71 H CB 0.502 30.304 29.762 0.067 0.000 1.487 71 H HN 0.289 nan 8.280 nan 0.000 0.505 72 Q N 1.364 121.152 119.800 -0.020 0.000 2.706 72 Q HA 0.139 4.480 4.340 0.002 0.000 0.335 72 Q C -2.131 173.754 176.000 -0.193 0.000 0.796 72 Q CA -1.521 54.242 55.803 -0.066 0.000 1.046 72 Q CB 1.215 29.941 28.738 -0.020 0.000 1.448 72 Q HN 0.068 nan 8.270 nan 0.000 0.385 73 P HA -0.205 nan 4.420 nan 0.000 0.218 73 P C 0.565 177.513 177.300 -0.587 0.000 1.146 73 P CA 1.119 63.896 63.100 -0.538 0.000 0.813 73 P CB 0.405 31.746 31.700 -0.599 0.000 0.778 74 E N -0.205 119.778 120.200 -0.362 0.000 2.338 74 E HA -0.042 4.309 4.350 0.002 0.000 0.197 74 E C 1.680 178.162 176.600 -0.196 0.000 1.007 74 E CA 0.971 57.201 56.400 -0.283 0.000 0.849 74 E CB -0.296 29.303 29.700 -0.169 0.000 0.774 74 E HN 0.311 nan 8.360 nan 0.000 0.506 75 A N 0.331 123.069 122.820 -0.137 0.000 2.465 75 A HA 0.129 4.450 4.320 0.002 0.000 0.255 75 A C 1.742 179.377 177.584 0.085 0.000 1.274 75 A CA -0.321 51.718 52.037 0.004 0.000 0.920 75 A CB -0.059 19.016 19.000 0.125 0.000 1.033 75 A HN 0.095 nan 8.150 nan 0.000 0.516 76 I N 0.431 120.931 120.570 -0.118 0.000 2.248 76 I HA -0.210 3.961 4.170 0.002 0.000 0.248 76 I C 1.780 177.948 176.117 0.085 0.000 1.107 76 I CA 1.687 62.905 61.300 -0.136 0.000 1.373 76 I CB 0.013 37.802 38.000 -0.353 0.000 1.055 76 I HN 0.314 nan 8.210 nan 0.000 0.418 77 E N 0.317 120.555 120.200 0.063 0.000 2.338 77 E HA -0.200 4.151 4.350 0.002 0.000 0.197 77 E C 1.960 178.625 176.600 0.108 0.000 1.007 77 E CA 0.731 57.198 56.400 0.112 0.000 0.849 77 E CB -0.205 29.528 29.700 0.055 0.000 0.774 77 E HN 0.663 nan 8.360 nan 0.000 0.506 78 E N -0.408 119.840 120.200 0.080 0.000 2.285 78 E HA -0.041 4.310 4.350 0.002 0.000 0.194 78 E C -0.196 176.292 176.600 -0.187 0.000 0.997 78 E CA 0.116 56.461 56.400 -0.091 0.000 0.845 78 E CB 0.068 29.624 29.700 -0.240 0.000 0.782 78 E HN 0.092 nan 8.360 nan 0.000 0.491 79 F N 2.414 122.409 119.950 0.075 0.000 2.424 79 F HA 0.194 4.722 4.527 0.001 0.000 0.356 79 F C -1.740 174.218 175.800 0.264 0.000 1.110 79 F CA -3.003 55.095 58.000 0.163 0.000 1.161 79 F CB 0.366 39.464 39.000 0.163 0.000 1.115 79 F HN -0.132 nan 8.300 nan 0.000 0.507 80 P HA 0.038 nan 4.420 nan 0.000 0.268 80 P C -0.483 176.935 177.300 0.197 0.000 1.204 80 P CA -0.045 63.166 63.100 0.185 0.000 0.768 80 P CB 1.161 32.917 31.700 0.092 0.000 0.842 81 V N 6.249 126.207 119.914 0.074 0.000 2.488 81 V HA 0.151 4.272 4.120 0.002 0.000 0.277 81 V C -1.196 174.850 176.094 -0.080 0.000 1.046 81 V CA -1.168 61.072 62.300 -0.100 0.000 0.986 81 V CB 0.378 32.107 31.823 -0.156 0.000 0.989 81 V HN 0.661 nan 8.190 nan 0.000 0.475 82 P HA 0.254 nan 4.420 nan 0.000 0.272 82 P C -0.449 176.797 177.300 -0.090 0.000 1.240 82 P CA -0.337 62.728 63.100 -0.057 0.000 0.791 82 P CB 0.794 32.474 31.700 -0.033 0.000 0.978 83 A N 1.954 124.739 122.820 -0.058 0.000 2.445 83 A HA 0.349 4.670 4.320 0.002 0.000 0.242 83 A C 0.254 177.797 177.584 -0.069 0.000 1.075 83 A CA -0.235 51.765 52.037 -0.062 0.000 0.777 83 A CB -0.514 18.468 19.000 -0.030 0.000 1.013 83 A HN 0.505 nan 8.150 nan 0.000 0.493 84 L N 1.957 123.115 121.223 -0.108 0.000 2.307 84 L HA 0.377 4.718 4.340 0.002 0.000 0.284 84 L C 0.813 177.705 176.870 0.038 0.000 1.023 84 L CA -0.286 54.456 54.840 -0.163 0.000 0.810 84 L CB 1.423 43.096 42.059 -0.643 0.000 1.231 84 L HN 0.975 nan 8.230 nan 0.000 0.423 85 H N 1.959 120.968 119.070 -0.101 0.000 2.767 85 H HA 0.096 4.654 4.556 0.003 0.000 0.260 85 H C -0.043 175.027 175.328 -0.431 0.000 1.172 85 H CA -0.414 55.530 56.048 -0.173 0.000 1.048 85 H CB 0.685 30.356 29.762 -0.152 0.000 1.697 85 H HN 0.599 nan 8.280 nan 0.000 0.606 86 H N 3.075 121.959 119.070 -0.311 0.000 2.790 86 H HA 0.022 4.579 4.556 0.002 0.000 0.358 86 H C -1.542 173.660 175.328 -0.211 0.000 1.103 86 H CA -1.091 54.788 56.048 -0.282 0.000 1.426 86 H CB 1.723 31.511 29.762 0.043 0.000 1.424 86 H HN 0.212 nan 8.280 nan 0.000 0.599 87 P HA -0.205 nan 4.420 nan 0.000 0.218 87 P C 1.576 178.787 177.300 -0.149 0.000 1.146 87 P CA 0.858 63.789 63.100 -0.280 0.000 0.820 87 P CB 0.129 31.644 31.700 -0.308 0.000 0.778 88 V N -1.405 118.492 119.914 -0.029 0.000 2.720 88 V HA -0.161 3.960 4.120 0.002 0.000 0.256 88 V C 1.862 177.604 176.094 -0.587 0.000 1.082 88 V CA 1.524 63.623 62.300 -0.336 0.000 1.101 88 V CB -1.219 30.290 31.823 -0.523 0.000 0.693 88 V HN -0.077 nan 8.190 nan 0.000 0.479 89 F N -0.760 119.095 119.950 -0.159 0.000 2.776 89 F HA 0.149 4.677 4.527 0.002 0.000 0.300 89 F C 2.290 178.003 175.800 -0.145 0.000 1.116 89 F CA 0.286 58.134 58.000 -0.253 0.000 1.375 89 F CB 0.048 39.004 39.000 -0.073 0.000 1.109 89 F HN 0.156 nan 8.300 nan 0.000 0.585 90 Q N 0.060 119.855 119.800 -0.008 0.000 2.389 90 Q HA 0.031 4.371 4.340 0.002 0.000 0.204 90 Q C 0.179 176.168 176.000 -0.020 0.000 0.944 90 Q CA 0.629 56.431 55.803 -0.002 0.000 0.908 90 Q CB 0.195 28.883 28.738 -0.083 0.000 1.002 90 Q HN 0.463 nan 8.270 nan 0.000 0.493 91 Q N 0.264 120.014 119.800 -0.083 0.000 2.399 91 Q HA 0.324 4.665 4.340 0.002 0.000 0.276 91 Q C -1.125 174.807 176.000 -0.112 0.000 1.098 91 Q CA -0.703 55.055 55.803 -0.074 0.000 0.827 91 Q CB 1.748 30.437 28.738 -0.081 0.000 1.386 91 Q HN -0.143 nan 8.270 nan 0.000 0.443 92 E N 1.218 121.380 120.200 -0.062 0.000 2.229 92 E HA 0.354 4.705 4.350 0.002 0.000 0.283 92 E C -1.350 175.213 176.600 -0.062 0.000 1.030 92 E CA -0.001 56.364 56.400 -0.059 0.000 0.836 92 E CB 0.674 30.378 29.700 0.006 0.000 1.068 92 E HN 0.607 nan 8.360 nan 0.000 0.401 93 S N 3.201 118.848 115.700 -0.089 0.000 2.615 93 S HA 0.285 4.756 4.470 0.002 0.000 0.269 93 S C 0.228 174.825 174.600 -0.006 0.000 1.161 93 S CA -0.786 57.391 58.200 -0.040 0.000 0.817 93 S CB 0.045 63.197 63.200 -0.079 0.000 1.131 93 S HN 0.499 nan 8.310 nan 0.000 0.467 94 F N 1.482 121.383 119.950 -0.081 0.000 2.171 94 F HA -0.023 4.505 4.527 0.002 0.000 0.300 94 F C 2.425 178.173 175.800 -0.086 0.000 1.090 94 F CA 2.240 60.203 58.000 -0.061 0.000 1.293 94 F CB -0.488 38.487 39.000 -0.042 0.000 1.013 94 F HN 0.728 nan 8.300 nan 0.000 0.486 95 T N 0.485 114.960 114.554 -0.132 0.000 2.684 95 T HA -0.251 4.100 4.350 0.002 0.000 0.267 95 T C 2.046 176.531 174.700 -0.359 0.000 1.036 95 T CA 1.695 63.645 62.100 -0.250 0.000 1.148 95 T CB -0.373 68.383 68.868 -0.186 0.000 0.863 95 T HN 0.260 nan 8.240 nan 0.000 0.436 96 R N 0.634 120.896 120.500 -0.396 0.000 2.081 96 R HA -0.121 4.220 4.340 0.002 0.000 0.235 96 R C 2.593 178.627 176.300 -0.443 0.000 1.131 96 R CA 1.655 57.411 56.100 -0.573 0.000 0.960 96 R CB -0.206 29.684 30.300 -0.683 0.000 0.856 96 R HN 0.456 nan 8.270 nan 0.000 0.436 97 Q N -0.118 119.510 119.800 -0.286 0.000 2.084 97 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 97 Q C 1.965 177.873 176.000 -0.153 0.000 0.978 97 Q CA 1.848 57.578 55.803 -0.121 0.000 0.844 97 Q CB 0.114 28.793 28.738 -0.098 0.000 0.898 97 Q HN 0.238 nan 8.270 nan 0.000 0.426 98 V N 0.625 120.321 119.914 -0.364 0.000 2.261 98 V HA -0.274 3.847 4.120 0.002 0.000 0.246 98 V C 2.268 178.286 176.094 -0.127 0.000 1.047 98 V CA 1.379 63.486 62.300 -0.323 0.000 1.015 98 V CB -0.576 30.970 31.823 -0.463 0.000 0.642 98 V HN 0.380 nan 8.190 nan 0.000 0.446 99 L N -1.341 119.808 121.223 -0.123 0.000 2.042 99 L HA -0.164 4.177 4.340 0.002 0.000 0.210 99 L C 2.206 179.194 176.870 0.198 0.000 1.076 99 L CA 1.884 56.733 54.840 0.014 0.000 0.749 99 L CB -1.291 40.762 42.059 -0.009 0.000 0.893 99 L HN 0.438 nan 8.230 nan 0.000 0.432 100 W N -0.174 121.153 121.300 0.045 0.000 2.436 100 W HA -0.117 4.543 4.660 0.001 0.000 0.284 100 W C 2.626 179.138 176.519 -0.012 0.000 1.225 100 W CA 0.640 58.003 57.345 0.030 0.000 1.271 100 W CB -0.698 28.786 29.460 0.040 0.000 1.114 100 W HN 0.096 nan 8.180 nan 0.000 0.559 101 K N 0.227 120.742 120.400 0.193 0.000 2.057 101 K HA -0.142 4.178 4.320 0.002 0.000 0.206 101 K C 1.991 178.624 176.600 0.054 0.000 1.050 101 K CA 0.971 57.312 56.287 0.088 0.000 0.935 101 K CB -1.054 31.467 32.500 0.034 0.000 0.715 101 K HN -0.029 nan 8.250 nan 0.000 0.439 102 L N 0.622 121.869 121.223 0.041 0.000 1.989 102 L HA -0.126 4.215 4.340 0.002 0.000 0.211 102 L C 1.987 178.876 176.870 0.031 0.000 1.071 102 L CA 1.647 56.495 54.840 0.014 0.000 0.749 102 L CB -0.980 41.076 42.059 -0.005 0.000 0.890 102 L HN 0.268 nan 8.230 nan 0.000 0.431 103 L N -0.216 121.044 121.223 0.063 0.000 2.081 103 L HA -0.247 4.094 4.340 0.002 0.000 0.212 103 L C 2.539 179.431 176.870 0.037 0.000 1.080 103 L CA 2.390 57.260 54.840 0.050 0.000 0.754 103 L CB -0.758 41.341 42.059 0.066 0.000 0.893 103 L HN 0.444 nan 8.230 nan 0.000 0.433 104 K N -1.682 118.738 120.400 0.033 0.000 2.076 104 K HA -0.031 4.290 4.320 0.002 0.000 0.204 104 K C 1.709 178.324 176.600 0.024 0.000 1.051 104 K CA 1.422 57.718 56.287 0.014 0.000 0.949 104 K CB 0.038 32.536 32.500 -0.004 0.000 0.726 104 K HN 0.251 nan 8.250 nan 0.000 0.443 105 V N 0.490 120.419 119.914 0.026 0.000 2.374 105 V HA -0.002 4.119 4.120 0.002 0.000 0.241 105 V C 0.581 176.692 176.094 0.028 0.000 1.034 105 V CA 0.488 62.802 62.300 0.024 0.000 1.037 105 V CB 0.483 32.316 31.823 0.017 0.000 0.682 105 V HN 0.016 nan 8.190 nan 0.000 0.463 106 V N 3.137 123.063 119.914 0.020 0.000 2.381 106 V HA 0.149 4.270 4.120 0.002 0.000 0.257 106 V C 0.323 176.448 176.094 0.052 0.000 1.057 106 V CA -0.420 61.889 62.300 0.015 0.000 1.013 106 V CB -0.658 31.148 31.823 -0.029 0.000 1.069 106 V HN 0.480 nan 8.190 nan 0.000 0.484 107 K N 3.696 124.144 120.400 0.079 0.000 2.155 107 K HA 0.459 4.780 4.320 0.002 0.000 0.237 107 K C -0.058 176.654 176.600 0.187 0.000 1.040 107 K CA -0.716 55.658 56.287 0.145 0.000 0.912 107 K CB 0.724 33.306 32.500 0.137 0.000 1.137 107 K HN 0.412 nan 8.250 nan 0.000 0.498 108 F N 0.892 120.906 119.950 0.106 0.000 2.578 108 F HA 0.123 4.650 4.527 0.002 0.000 0.381 108 F C 1.302 177.137 175.800 0.059 0.000 1.069 108 F CA 1.774 59.844 58.000 0.117 0.000 1.231 108 F CB -0.025 39.024 39.000 0.081 0.000 1.086 108 F HN 0.834 nan 8.300 nan 0.000 0.564 109 G N 3.554 112.211 108.800 -0.239 0.000 2.217 109 G HA2 -0.255 3.706 3.960 0.002 0.000 0.246 109 G HA3 -0.255 3.706 3.960 0.002 0.000 0.246 109 G C 0.086 174.996 174.900 0.017 0.000 0.990 109 G CA 0.149 45.164 45.100 -0.142 0.000 0.627 109 G HN 0.621 nan 8.290 nan 0.000 0.522 110 E N -0.110 120.124 120.200 0.056 0.000 2.250 110 E HA 0.619 4.970 4.350 0.002 0.000 0.269 110 E C 0.247 176.872 176.600 0.042 0.000 1.018 110 E CA -0.300 56.140 56.400 0.065 0.000 0.873 110 E CB 2.455 32.180 29.700 0.042 0.000 1.134 110 E HN 0.773 nan 8.360 nan 0.000 0.403 111 V N -0.763 119.161 119.914 0.017 0.000 3.102 111 V HA 0.732 4.853 4.120 0.002 0.000 0.312 111 V C -0.569 175.487 176.094 -0.063 0.000 1.135 111 V CA -0.950 61.311 62.300 -0.066 0.000 1.022 111 V CB 1.893 33.646 31.823 -0.117 0.000 1.056 111 V HN 0.713 nan 8.190 nan 0.000 0.436 112 I N 1.735 122.242 120.570 -0.105 0.000 2.802 112 I HA 0.666 4.837 4.170 0.002 0.000 0.298 112 I C 0.154 176.191 176.117 -0.135 0.000 1.176 112 I CA -0.266 60.981 61.300 -0.089 0.000 1.025 112 I CB 2.555 40.507 38.000 -0.080 0.000 1.243 112 I HN 1.117 nan 8.210 nan 0.000 0.424 113 S N 4.381 120.033 115.700 -0.080 0.000 2.632 113 S HA 0.287 4.758 4.470 0.002 0.000 0.271 113 S C 0.769 175.331 174.600 -0.064 0.000 1.260 113 S CA -0.242 57.920 58.200 -0.063 0.000 1.010 113 S CB 0.862 64.082 63.200 0.034 0.000 0.965 113 S HN 0.616 nan 8.310 nan 0.000 0.534 114 Y N 1.066 121.375 120.300 0.015 0.000 2.151 114 Y HA -0.193 4.358 4.550 0.002 0.000 0.284 114 Y C 2.842 178.764 175.900 0.036 0.000 1.166 114 Y CA 1.943 60.059 58.100 0.026 0.000 1.163 114 Y CB -0.713 37.764 38.460 0.029 0.000 0.974 114 Y HN 0.658 nan 8.280 nan 0.000 0.511 115 Q N -0.084 119.830 119.800 0.191 0.000 2.079 115 Q HA -0.196 4.145 4.340 0.002 0.000 0.200 115 Q C 2.183 178.236 176.000 0.088 0.000 0.974 115 Q CA 1.667 57.544 55.803 0.124 0.000 0.840 115 Q CB -0.311 28.483 28.738 0.095 0.000 0.898 115 Q HN 0.546 nan 8.270 nan 0.000 0.430 116 Q N -0.256 119.580 119.800 0.060 0.000 2.124 116 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 116 Q C 1.925 177.947 176.000 0.037 0.000 0.977 116 Q CA 0.947 56.773 55.803 0.039 0.000 0.850 116 Q CB -0.145 28.603 28.738 0.016 0.000 0.901 116 Q HN 0.266 nan 8.270 nan 0.000 0.429 117 L N 0.505 121.745 121.223 0.028 0.000 2.093 117 L HA -0.051 4.290 4.340 0.002 0.000 0.208 117 L C 2.095 178.998 176.870 0.055 0.000 1.085 117 L CA 1.870 56.719 54.840 0.015 0.000 0.755 117 L CB -0.789 41.258 42.059 -0.020 0.000 0.904 117 L HN 0.096 nan 8.230 nan 0.000 0.435 118 A N -0.502 122.387 122.820 0.115 0.000 1.902 118 A HA -0.076 4.245 4.320 0.002 0.000 0.217 118 A C 2.454 180.141 177.584 0.172 0.000 1.181 118 A CA 1.706 53.867 52.037 0.206 0.000 0.623 118 A CB -1.083 18.045 19.000 0.214 0.000 0.818 118 A HN 0.537 nan 8.150 nan 0.000 0.443 119 A N -0.679 122.207 122.820 0.110 0.000 1.902 119 A HA -0.025 4.296 4.320 0.002 0.000 0.217 119 A C 2.008 179.641 177.584 0.081 0.000 1.181 119 A CA 1.690 53.779 52.037 0.087 0.000 0.623 119 A CB -0.570 18.467 19.000 0.061 0.000 0.818 119 A HN 0.402 nan 8.150 nan 0.000 0.443 120 L N -0.489 120.772 121.223 0.063 0.000 2.079 120 L HA -0.091 4.250 4.340 0.002 0.000 0.210 120 L C 2.603 179.507 176.870 0.057 0.000 1.081 120 L CA 1.787 56.656 54.840 0.048 0.000 0.752 120 L CB -0.755 41.321 42.059 0.028 0.000 0.896 120 L HN 0.391 nan 8.230 nan 0.000 0.433 121 A N -1.684 121.176 122.820 0.068 0.000 2.276 121 A HA 0.439 4.760 4.320 0.002 0.000 0.212 121 A C 1.716 179.427 177.584 0.211 0.000 1.230 121 A CA 0.691 52.769 52.037 0.068 0.000 0.844 121 A CB -0.768 18.151 19.000 -0.135 0.000 0.860 121 A HN 0.575 nan 8.150 nan 0.000 0.486 122 G N -0.831 108.069 108.800 0.167 0.000 2.175 122 G HA2 -0.238 3.723 3.960 0.002 0.000 0.244 122 G HA3 -0.238 3.723 3.960 0.002 0.000 0.244 122 G C -0.040 174.940 174.900 0.134 0.000 0.982 122 G CA 0.227 45.416 45.100 0.148 0.000 0.641 122 G HN 0.755 nan 8.290 nan 0.000 0.527 123 N N 0.250 119.051 118.700 0.168 0.000 2.640 123 N HA 0.483 5.224 4.740 0.002 0.000 0.262 123 N C -1.699 173.861 175.510 0.084 0.000 1.174 123 N CA -1.727 51.368 53.050 0.075 0.000 0.791 123 N CB 1.819 40.280 38.487 -0.042 0.000 1.279 123 N HN -0.077 nan 8.380 nan 0.000 0.535 124 P HA -0.082 nan 4.420 nan 0.000 0.220 124 P C 0.203 177.531 177.300 0.047 0.000 1.144 124 P CA 1.337 64.472 63.100 0.059 0.000 0.800 124 P CB 0.344 32.069 31.700 0.041 0.000 0.772 125 K N -1.309 119.104 120.400 0.022 0.000 2.374 125 K HA 0.300 4.621 4.320 0.002 0.000 0.196 125 K C 1.117 177.714 176.600 -0.005 0.000 1.023 125 K CA 0.069 56.359 56.287 0.005 0.000 1.103 125 K CB 0.339 32.830 32.500 -0.016 0.000 0.848 125 K HN -0.015 nan 8.250 nan 0.000 0.528 126 A N 0.980 123.807 122.820 0.010 0.000 2.640 126 A HA 0.383 4.703 4.320 0.002 0.000 0.282 126 A C 1.665 179.321 177.584 0.119 0.000 1.357 126 A CA 0.081 52.118 52.037 -0.001 0.000 0.946 126 A CB -0.361 18.537 19.000 -0.171 0.000 1.065 126 A HN 0.249 nan 8.150 nan 0.000 0.541 127 A N 0.622 123.503 122.820 0.102 0.000 1.940 127 A HA -0.194 4.127 4.320 0.002 0.000 0.219 127 A C 2.152 179.795 177.584 0.098 0.000 1.176 127 A CA 1.726 53.845 52.037 0.136 0.000 0.631 127 A CB -0.387 18.675 19.000 0.103 0.000 0.814 127 A HN 0.608 nan 8.150 nan 0.000 0.446 128 R N -0.508 120.011 120.500 0.032 0.000 2.092 128 R HA -0.046 4.295 4.340 0.002 0.000 0.231 128 R C 2.250 178.580 176.300 0.050 0.000 1.119 128 R CA 1.329 57.428 56.100 -0.002 0.000 0.970 128 R CB -0.375 29.909 30.300 -0.027 0.000 0.864 128 R HN 0.436 nan 8.270 nan 0.000 0.440 129 A N 0.130 123.004 122.820 0.090 0.000 1.930 129 A HA -0.079 4.242 4.320 0.002 0.000 0.217 129 A C 2.203 179.941 177.584 0.256 0.000 1.175 129 A CA 1.366 53.498 52.037 0.159 0.000 0.627 129 A CB -0.414 18.664 19.000 0.129 0.000 0.815 129 A HN 0.223 nan 8.150 nan 0.000 0.443 130 V N -0.114 119.975 119.914 0.292 0.000 2.343 130 V HA -0.180 3.941 4.120 0.002 0.000 0.247 130 V C 2.821 179.034 176.094 0.199 0.000 1.051 130 V CA 1.958 64.393 62.300 0.224 0.000 1.036 130 V CB -1.350 30.614 31.823 0.235 0.000 0.654 130 V HN 0.608 nan 8.190 nan 0.000 0.451 131 G N -0.011 108.925 108.800 0.226 0.000 2.440 131 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 131 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 131 G C 1.631 176.597 174.900 0.110 0.000 1.154 131 G CA 0.991 46.215 45.100 0.207 0.000 0.767 131 G HN 0.589 nan 8.290 nan 0.000 0.552 132 G N 1.018 109.859 108.800 0.069 0.000 2.422 132 G HA2 0.058 4.019 3.960 0.002 0.000 0.218 132 G HA3 0.058 4.019 3.960 0.002 0.000 0.218 132 G C 2.037 176.949 174.900 0.019 0.000 1.146 132 G CA 1.448 46.569 45.100 0.034 0.000 0.769 132 G HN 0.661 nan 8.290 nan 0.000 0.547 133 A N 0.592 123.431 122.820 0.031 0.000 2.019 133 A HA 0.023 4.344 4.320 0.002 0.000 0.219 133 A C 2.333 179.893 177.584 -0.041 0.000 1.164 133 A CA 1.709 53.731 52.037 -0.026 0.000 0.644 133 A CB -0.305 18.661 19.000 -0.055 0.000 0.805 133 A HN 0.302 nan 8.150 nan 0.000 0.449 134 M N -0.559 119.047 119.600 0.008 0.000 2.358 134 M HA -0.065 4.416 4.480 0.002 0.000 0.264 134 M C 1.862 178.141 176.300 -0.035 0.000 1.064 134 M CA 1.194 56.500 55.300 0.010 0.000 1.093 134 M CB -1.018 31.633 32.600 0.084 0.000 1.401 134 M HN 0.435 nan 8.290 nan 0.000 0.440 135 R N -1.133 119.341 120.500 -0.044 0.000 2.237 135 R HA 0.143 4.484 4.340 0.002 0.000 0.195 135 R C 2.045 178.289 176.300 -0.093 0.000 0.956 135 R CA 0.692 56.747 56.100 -0.076 0.000 1.029 135 R CB -0.231 30.035 30.300 -0.056 0.000 0.972 135 R HN 0.389 nan 8.270 nan 0.000 0.493 136 G N 1.174 109.914 108.800 -0.099 0.000 2.848 136 G HA2 -0.165 3.796 3.960 0.002 0.000 0.208 136 G HA3 -0.165 3.796 3.960 0.002 0.000 0.208 136 G C 0.363 175.139 174.900 -0.207 0.000 1.152 136 G CA -0.274 44.742 45.100 -0.140 0.000 0.789 136 G HN 0.115 nan 8.290 nan 0.000 0.531 137 N N 1.524 120.128 118.700 -0.159 0.000 2.406 137 N HA 0.141 4.882 4.740 0.002 0.000 0.265 137 N C -0.767 174.652 175.510 -0.152 0.000 1.203 137 N CA -2.034 50.930 53.050 -0.144 0.000 0.945 137 N CB 1.560 40.009 38.487 -0.064 0.000 1.165 137 N HN 0.013 nan 8.380 nan 0.000 0.485 138 P HA -0.053 nan 4.420 nan 0.000 0.231 138 P C 0.010 177.279 177.300 -0.051 0.000 1.168 138 P CA 0.647 63.618 63.100 -0.215 0.000 0.779 138 P CB 0.244 31.604 31.700 -0.567 0.000 0.844 139 V N -2.461 117.451 119.914 -0.004 0.000 2.326 139 V HA 0.418 4.539 4.120 0.002 0.000 0.254 139 V C -2.738 173.353 176.094 -0.005 0.000 1.022 139 V CA -2.841 59.462 62.300 0.004 0.000 1.074 139 V CB 0.386 32.204 31.823 -0.009 0.000 1.305 139 V HN -0.093 nan 8.190 nan 0.000 0.506 140 P HA 0.315 nan 4.420 nan 0.000 0.269 140 P C 1.199 178.539 177.300 0.066 0.000 1.217 140 P CA 0.466 63.609 63.100 0.072 0.000 0.783 140 P CB 1.737 33.484 31.700 0.078 0.000 0.898 141 I N -2.713 117.937 120.570 0.133 0.000 4.538 141 I HA -0.402 3.769 4.170 0.002 0.000 0.053 141 I C 1.801 177.917 176.117 -0.001 0.000 0.613 141 I CA 1.419 62.734 61.300 0.025 0.000 0.944 141 I CB -1.675 36.268 38.000 -0.094 0.000 0.852 141 I HN 0.276 nan 8.210 nan 0.000 0.162 142 L N 1.671 122.758 121.223 -0.226 0.000 1.994 142 L HA 0.125 4.466 4.340 0.002 0.000 0.208 142 L C 1.121 177.803 176.870 -0.312 0.000 1.071 142 L CA 2.133 56.562 54.840 -0.684 0.000 0.745 142 L CB -0.104 41.562 42.059 -0.655 0.000 0.892 142 L HN 0.257 nan 8.230 nan 0.000 0.431 143 I N 2.483 122.978 120.570 -0.125 0.000 2.291 143 I HA 0.198 4.369 4.170 0.002 0.000 0.290 143 I C -1.819 174.319 176.117 0.036 0.000 1.050 143 I CA -1.661 59.623 61.300 -0.026 0.000 1.245 143 I CB 1.036 39.054 38.000 0.030 0.000 1.405 143 I HN 0.125 nan 8.210 nan 0.000 0.478 144 P HA -0.021 nan 4.420 nan 0.000 0.235 144 P C 1.163 178.351 177.300 -0.187 0.000 1.670 144 P CA -0.092 62.962 63.100 -0.077 0.000 1.017 144 P CB -0.634 30.975 31.700 -0.152 0.000 1.945 145 C N -1.202 118.126 119.300 0.045 0.000 2.422 145 C HA -0.104 4.357 4.460 0.002 0.000 0.286 145 C C 2.414 177.462 174.990 0.097 0.000 1.412 145 C CA 0.409 59.467 59.018 0.066 0.000 1.786 145 C CB -2.268 25.554 27.740 0.137 0.000 1.835 145 C HN 0.507 nan 8.230 nan 0.000 0.533 146 H N 0.987 120.137 119.070 0.134 0.000 2.559 146 H HA 0.116 4.673 4.556 0.001 0.000 0.273 146 H C 1.637 176.915 175.328 -0.084 0.000 1.000 146 H CA 0.718 56.751 56.048 -0.024 0.000 1.195 146 H CB -0.611 29.039 29.762 -0.187 0.000 1.368 146 H HN 0.538 nan 8.280 nan 0.000 0.592 147 R N 0.883 121.083 120.500 -0.501 0.000 2.317 147 R HA 0.206 4.547 4.340 0.002 0.000 0.208 147 R C -0.064 176.079 176.300 -0.262 0.000 0.914 147 R CA -0.064 55.821 56.100 -0.358 0.000 1.060 147 R CB 0.857 30.944 30.300 -0.356 0.000 1.015 147 R HN 0.023 nan 8.270 nan 0.000 0.498 148 V N 2.907 122.658 119.914 -0.272 0.000 2.368 148 V HA 0.182 4.303 4.120 0.002 0.000 0.266 148 V C 0.371 176.157 176.094 -0.513 0.000 1.045 148 V CA -0.480 61.577 62.300 -0.405 0.000 0.899 148 V CB 0.892 32.452 31.823 -0.438 0.000 1.006 148 V HN -0.029 nan 8.190 nan 0.000 0.470 149 V N 2.362 122.016 119.914 -0.433 0.000 3.145 149 V HA 0.665 4.786 4.120 0.002 0.000 0.311 149 V C 0.081 176.152 176.094 -0.039 0.000 1.238 149 V CA -1.009 61.160 62.300 -0.218 0.000 1.066 149 V CB 1.744 33.488 31.823 -0.131 0.000 1.144 149 V HN 0.677 nan 8.190 nan 0.000 0.465 150 C N 1.594 120.992 119.300 0.163 0.000 2.601 150 C HA 0.429 4.890 4.460 0.002 0.000 0.409 150 C C 2.307 177.360 174.990 0.106 0.000 1.293 150 C CA 0.434 59.584 59.018 0.221 0.000 2.101 150 C CB 0.535 28.372 27.740 0.162 0.000 2.639 150 C HN 1.142 nan 8.230 nan 0.000 0.592 151 S N 1.258 117.024 115.700 0.110 0.000 2.474 151 S HA -0.135 4.336 4.470 0.002 0.000 0.235 151 S C 1.613 176.240 174.600 0.045 0.000 0.997 151 S CA 1.241 59.479 58.200 0.063 0.000 0.949 151 S CB -0.493 62.745 63.200 0.064 0.000 0.766 151 S HN 0.957 nan 8.310 nan 0.000 0.517 152 S N 0.525 116.254 115.700 0.049 0.000 2.522 152 S HA 0.396 4.867 4.470 0.002 0.000 0.227 152 S C 1.698 176.315 174.600 0.027 0.000 0.986 152 S CA 0.667 58.887 58.200 0.034 0.000 0.929 152 S CB -0.567 62.653 63.200 0.033 0.000 0.769 152 S HN 1.380 nan 8.310 nan 0.000 0.529 153 G N 0.566 109.381 108.800 0.026 0.000 2.213 153 G HA2 -0.058 3.903 3.960 0.002 0.000 0.226 153 G HA3 -0.058 3.903 3.960 0.002 0.000 0.226 153 G C 0.272 175.178 174.900 0.010 0.000 0.992 153 G CA -0.124 44.984 45.100 0.013 0.000 0.632 153 G HN 1.255 nan 8.290 nan 0.000 0.511 154 A N 0.249 123.085 122.820 0.027 0.000 2.445 154 A HA 0.690 5.011 4.320 0.002 0.000 0.242 154 A C 1.720 179.324 177.584 0.033 0.000 1.075 154 A CA 0.647 52.702 52.037 0.031 0.000 0.777 154 A CB 0.852 19.878 19.000 0.043 0.000 1.013 154 A HN 0.969 nan 8.150 nan 0.000 0.493 155 V N 2.280 122.208 119.914 0.022 0.000 2.343 155 V HA 0.112 4.233 4.120 0.002 0.000 0.247 155 V C 1.623 177.761 176.094 0.074 0.000 1.051 155 V CA 2.072 64.379 62.300 0.013 0.000 1.036 155 V CB -1.891 29.936 31.823 0.005 0.000 0.654 155 V HN 2.053 nan 8.190 nan 0.000 0.451 156 G N -0.252 108.616 108.800 0.113 0.000 2.756 156 G HA2 -0.235 3.726 3.960 0.002 0.000 0.678 156 G HA3 -0.235 3.726 3.960 0.002 0.000 0.678 156 G C -0.317 174.695 174.900 0.187 0.000 1.349 156 G CA -0.013 45.200 45.100 0.189 0.000 0.847 156 G HN 0.525 nan 8.290 nan 0.000 0.548 157 N N -1.104 117.719 118.700 0.205 0.000 2.399 157 N HA 0.488 5.229 4.740 0.002 0.000 0.250 157 N C -0.961 174.729 175.510 0.300 0.000 1.272 157 N CA -0.023 53.142 53.050 0.193 0.000 0.928 157 N CB 0.568 39.128 38.487 0.122 0.000 1.158 157 N HN 0.737 nan 8.380 nan 0.000 0.463 158 Y N 0.471 120.824 120.300 0.089 0.000 2.399 158 Y HA 0.092 4.643 4.550 0.001 0.000 0.327 158 Y C 0.926 176.864 175.900 0.063 0.000 1.111 158 Y CA -0.689 57.462 58.100 0.086 0.000 1.047 158 Y CB 1.015 39.530 38.460 0.091 0.000 1.259 158 Y HN 0.647 nan 8.280 nan 0.000 0.434 159 S N 1.808 117.272 115.700 -0.394 0.000 2.374 159 S HA -0.166 4.305 4.470 0.002 0.000 0.227 159 S C 1.684 176.123 174.600 -0.268 0.000 1.037 159 S CA 1.528 59.544 58.200 -0.307 0.000 1.024 159 S CB -0.640 62.360 63.200 -0.334 0.000 0.861 159 S HN 1.034 nan 8.310 nan 0.000 0.456 160 G N 0.788 109.307 108.800 -0.468 0.000 3.181 160 G HA2 0.487 4.448 3.960 0.002 0.000 0.219 160 G HA3 0.487 4.448 3.960 0.002 0.000 0.219 160 G C 0.640 175.647 174.900 0.179 0.000 1.182 160 G CA -0.071 44.986 45.100 -0.071 0.000 0.791 160 G HN 1.281 nan 8.290 nan 0.000 0.537 161 G N -0.956 107.964 108.800 0.199 0.000 2.712 161 G HA2 -0.023 3.938 3.960 0.002 0.000 0.686 161 G HA3 -0.023 3.938 3.960 0.002 0.000 0.686 161 G C 0.299 175.365 174.900 0.277 0.000 1.181 161 G CA -0.207 45.013 45.100 0.201 0.000 0.762 161 G HN 0.669 nan 8.290 nan 0.000 0.641 162 L N 2.096 123.427 121.223 0.180 0.000 2.012 162 L HA 0.156 4.497 4.340 0.002 0.000 0.210 162 L C 3.094 180.028 176.870 0.108 0.000 1.073 162 L CA 3.551 58.476 54.840 0.142 0.000 0.748 162 L CB -0.949 41.171 42.059 0.101 0.000 0.891 162 L HN 1.666 nan 8.230 nan 0.000 0.431 163 A N -1.181 121.705 122.820 0.110 0.000 1.948 163 A HA -0.185 4.136 4.320 0.002 0.000 0.220 163 A C 2.266 179.932 177.584 0.137 0.000 1.177 163 A CA 2.184 54.289 52.037 0.112 0.000 0.636 163 A CB -1.156 17.905 19.000 0.102 0.000 0.815 163 A HN 0.348 nan 8.150 nan 0.000 0.449 164 V N -0.027 119.964 119.914 0.128 0.000 2.307 164 V HA -0.259 3.862 4.120 0.002 0.000 0.245 164 V C 2.503 178.570 176.094 -0.045 0.000 1.045 164 V CA 2.340 64.705 62.300 0.108 0.000 1.024 164 V CB -0.665 31.278 31.823 0.200 0.000 0.651 164 V HN 0.670 nan 8.190 nan 0.000 0.449 165 K N 0.074 120.310 120.400 -0.272 0.000 2.063 165 K HA -0.234 4.087 4.320 0.002 0.000 0.208 165 K C 2.146 178.677 176.600 -0.115 0.000 1.048 165 K CA 1.939 57.952 56.287 -0.457 0.000 0.928 165 K CB -0.119 32.151 32.500 -0.383 0.000 0.713 165 K HN 0.586 nan 8.250 nan 0.000 0.442 166 E N -0.757 119.438 120.200 -0.008 0.000 2.106 166 E HA -0.221 4.130 4.350 0.002 0.000 0.192 166 E C 1.696 178.339 176.600 0.071 0.000 0.984 166 E CA 1.210 57.628 56.400 0.029 0.000 0.806 166 E CB -0.205 29.523 29.700 0.047 0.000 0.750 166 E HN 0.453 nan 8.360 nan 0.000 0.458 167 W N 1.590 122.878 121.300 -0.020 0.000 2.355 167 W HA -0.177 4.484 4.660 0.002 0.000 0.309 167 W C 1.830 178.372 176.519 0.038 0.000 1.206 167 W CA 1.347 58.701 57.345 0.015 0.000 1.284 167 W CB -0.152 29.317 29.460 0.015 0.000 1.145 167 W HN -0.040 nan 8.180 nan 0.000 0.502 168 L N -0.055 121.390 121.223 0.370 0.000 2.017 168 L HA -0.260 4.081 4.340 0.002 0.000 0.208 168 L C 2.488 179.433 176.870 0.125 0.000 1.073 168 L CA 1.311 56.307 54.840 0.260 0.000 0.745 168 L CB -1.098 40.906 42.059 -0.092 0.000 0.894 168 L HN 0.056 nan 8.230 nan 0.000 0.432 169 L N -0.484 120.787 121.223 0.080 0.000 2.083 169 L HA -0.190 4.151 4.340 0.002 0.000 0.209 169 L C 2.857 179.777 176.870 0.084 0.000 1.083 169 L CA 1.110 56.004 54.840 0.090 0.000 0.752 169 L CB -0.718 41.308 42.059 -0.055 0.000 0.899 169 L HN 0.246 nan 8.230 nan 0.000 0.433 170 A N -0.618 122.177 122.820 -0.043 0.000 1.933 170 A HA -0.291 4.030 4.320 0.002 0.000 0.218 170 A C 2.117 179.577 177.584 -0.207 0.000 1.175 170 A CA 1.838 53.799 52.037 -0.126 0.000 0.628 170 A CB -0.809 18.061 19.000 -0.215 0.000 0.814 170 A HN 0.513 nan 8.150 nan 0.000 0.444 171 H N 0.304 119.122 119.070 -0.420 0.000 2.421 171 H HA -0.023 4.533 4.556 0.001 0.000 0.298 171 H C 1.279 176.456 175.328 -0.252 0.000 1.087 171 H CA 1.817 57.601 56.048 -0.439 0.000 1.330 171 H CB -0.045 29.411 29.762 -0.510 0.000 1.388 171 H HN 0.585 nan 8.280 nan 0.000 0.526 172 E N -0.978 119.031 120.200 -0.318 0.000 2.403 172 E HA 0.157 4.508 4.350 0.002 0.000 0.188 172 E C 0.878 177.255 176.600 -0.372 0.000 1.056 172 E CA 0.319 56.379 56.400 -0.567 0.000 0.892 172 E CB 0.427 29.718 29.700 -0.681 0.000 1.049 172 E HN 0.714 nan 8.360 nan 0.000 0.465 173 G N 1.415 110.051 108.800 -0.274 0.000 2.194 173 G HA2 -0.216 3.745 3.960 0.002 0.000 0.236 173 G HA3 -0.216 3.745 3.960 0.002 0.000 0.236 173 G C 0.164 174.877 174.900 -0.310 0.000 0.987 173 G CA -0.366 44.569 45.100 -0.275 0.000 0.635 173 G HN 0.384 nan 8.290 nan 0.000 0.520 174 H N 0.607 119.612 119.070 -0.108 0.000 2.707 174 H HA 0.279 4.835 4.556 0.001 0.000 0.359 174 H C 0.980 176.265 175.328 -0.071 0.000 1.113 174 H CA 0.068 56.069 56.048 -0.079 0.000 1.422 174 H CB 0.507 30.226 29.762 -0.073 0.000 1.443 174 H HN 0.214 nan 8.280 nan 0.000 0.591 175 R N 2.754 123.287 120.500 0.055 0.000 4.559 175 R HA 0.171 4.512 4.340 0.002 0.000 0.177 175 R C -0.330 175.979 176.300 0.016 0.000 1.875 175 R CA 0.040 56.149 56.100 0.015 0.000 1.509 175 R CB -0.550 29.756 30.300 0.009 0.000 1.395 175 R HN 0.250 nan 8.270 nan 0.000 0.830 176 L N -0.924 120.304 121.223 0.008 0.000 2.354 176 L HA 0.546 4.887 4.340 0.002 0.000 0.264 176 L C 0.672 177.525 176.870 -0.028 0.000 1.008 176 L CA -1.188 53.651 54.840 -0.002 0.000 0.819 176 L CB 2.066 44.127 42.059 0.002 0.000 1.339 176 L HN 0.222 nan 8.230 nan 0.000 0.420 177 G N 0.486 109.274 108.800 -0.020 0.000 2.395 177 G HA2 0.347 4.308 3.960 0.002 0.000 0.283 177 G HA3 0.347 4.308 3.960 0.002 0.000 0.283 177 G C -0.640 174.235 174.900 -0.041 0.000 1.178 177 G CA -0.535 44.547 45.100 -0.030 0.000 0.837 177 G HN 0.504 nan 8.290 nan 0.000 0.518 178 K N 3.067 123.415 120.400 -0.088 0.000 2.363 178 K HA 0.140 4.461 4.320 0.002 0.000 0.289 178 K C -1.577 175.078 176.600 0.090 0.000 1.063 178 K CA -0.825 55.394 56.287 -0.114 0.000 0.967 178 K CB 0.761 33.080 32.500 -0.302 0.000 0.987 178 K HN 0.425 nan 8.250 nan 0.000 0.473 179 P HA 0.005 nan 4.420 nan 0.000 0.274 179 P C -0.079 177.343 177.300 0.203 0.000 1.260 179 P CA -0.489 62.709 63.100 0.163 0.000 0.793 179 P CB 0.510 32.299 31.700 0.148 0.000 1.048 180 G N 0.716 109.592 108.800 0.126 0.000 2.365 180 G HA2 0.505 4.466 3.960 0.002 0.000 0.293 180 G HA3 0.505 4.466 3.960 0.002 0.000 0.293 180 G C -0.342 174.602 174.900 0.073 0.000 1.128 180 G CA -0.366 44.794 45.100 0.100 0.000 0.971 180 G HN 0.351 nan 8.290 nan 0.000 0.422 181 L N 0.000 121.251 121.223 0.047 0.000 2.949 181 L HA 0.000 4.341 4.340 0.002 0.000 0.249 181 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 181 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502