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 2qa4_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 1.248 121.411 120.200 -0.061 0.000 2.383 2 E HA 0.502 4.852 4.350 -0.000 0.000 0.264 2 E C -0.253 176.311 176.600 -0.060 0.000 1.050 2 E CA -0.125 56.238 56.400 -0.061 0.000 0.896 2 E CB 1.297 30.948 29.700 -0.082 0.000 0.982 2 E HN 0.630 nan 8.360 nan 0.000 0.424 3 A N 4.576 127.373 122.820 -0.039 0.000 2.565 3 A HA -0.067 4.253 4.320 -0.000 0.000 0.237 3 A C 1.006 178.568 177.584 -0.038 0.000 1.053 3 A CA 0.200 52.220 52.037 -0.028 0.000 0.755 3 A CB 0.171 19.160 19.000 -0.018 0.000 0.980 3 A HN 0.871 nan 8.150 nan 0.000 0.506 4 L N 2.441 123.648 121.223 -0.026 0.000 2.291 4 L HA 0.064 4.404 4.340 -0.000 0.000 0.214 4 L C 1.893 178.757 176.870 -0.010 0.000 1.120 4 L CA 1.062 55.889 54.840 -0.022 0.000 0.799 4 L CB -0.331 41.727 42.059 -0.002 0.000 0.925 4 L HN 1.229 nan 8.230 nan 0.000 0.446 5 G N 0.361 109.157 108.800 -0.007 0.000 2.221 5 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.265 5 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.265 5 G C 0.060 174.965 174.900 0.007 0.000 1.041 5 G CA 0.300 45.400 45.100 -0.002 0.000 0.807 5 G HN 0.726 nan 8.290 nan 0.000 0.502 6 A N -1.085 121.741 122.820 0.010 0.000 2.590 6 A HA 0.619 4.939 4.320 -0.000 0.000 0.296 6 A C -1.102 176.492 177.584 0.018 0.000 1.050 6 A CA -0.302 51.745 52.037 0.017 0.000 0.697 6 A CB 0.732 19.749 19.000 0.028 0.000 1.277 6 A HN 0.246 nan 8.150 nan 0.000 0.411 7 D N 0.793 121.204 120.400 0.019 0.000 2.280 7 D HA 0.499 5.139 4.640 -0.000 0.000 0.243 7 D C -0.173 176.139 176.300 0.021 0.000 1.129 7 D CA 0.184 54.194 54.000 0.017 0.000 0.848 7 D CB 1.588 42.396 40.800 0.014 0.000 1.107 7 D HN 0.356 nan 8.370 nan 0.000 0.471 8 V N 2.065 121.989 119.914 0.017 0.000 2.630 8 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 8 V C 0.321 176.419 176.094 0.007 0.000 1.046 8 V CA -0.675 61.635 62.300 0.017 0.000 0.934 8 V CB 2.060 33.891 31.823 0.013 0.000 1.003 8 V HN 0.510 nan 8.190 nan 0.000 0.451 9 T N 3.098 117.657 114.554 0.007 0.000 2.912 9 T HA 0.320 4.670 4.350 -0.000 0.000 0.326 9 T C -0.351 174.344 174.700 -0.009 0.000 1.080 9 T CA -0.445 61.655 62.100 -0.001 0.000 1.000 9 T CB 0.965 69.837 68.868 0.007 0.000 1.008 9 T HN 0.702 nan 8.240 nan 0.000 0.473 10 Q N 1.363 121.145 119.800 -0.030 0.000 2.368 10 Q HA 0.252 4.592 4.340 -0.000 0.000 0.331 10 Q C 1.355 177.337 176.000 -0.031 0.000 1.086 10 Q CA 0.597 56.372 55.803 -0.047 0.000 1.031 10 Q CB 0.223 28.907 28.738 -0.090 0.000 1.125 10 Q HN 0.854 nan 8.270 nan 0.000 0.389 11 G N 2.391 111.175 108.800 -0.027 0.000 3.062 11 G HA2 0.281 4.241 3.960 -0.000 0.000 0.228 11 G HA3 0.281 4.241 3.960 -0.000 0.000 0.228 11 G C -0.118 174.769 174.900 -0.021 0.000 1.094 11 G CA -0.150 44.941 45.100 -0.016 0.000 0.782 11 G HN 0.382 nan 8.290 nan 0.000 0.541 12 L N -0.028 121.174 121.223 -0.035 0.000 2.303 12 L HA 0.685 5.025 4.340 -0.000 0.000 0.266 12 L C -0.454 176.393 176.870 -0.038 0.000 1.011 12 L CA -0.939 53.881 54.840 -0.034 0.000 0.818 12 L CB 2.072 44.108 42.059 -0.037 0.000 1.326 12 L HN -0.038 nan 8.230 nan 0.000 0.435 13 E N 0.336 120.521 120.200 -0.024 0.000 2.392 13 E HA 0.253 4.603 4.350 -0.000 0.000 0.269 13 E C -1.390 175.208 176.600 -0.005 0.000 0.924 13 E CA -1.024 55.367 56.400 -0.015 0.000 0.784 13 E CB 3.138 32.836 29.700 -0.003 0.000 1.292 13 E HN 0.364 nan 8.360 nan 0.000 0.447 14 K N 0.041 120.447 120.400 0.010 0.000 2.447 14 K HA 0.170 4.490 4.320 -0.000 0.000 0.281 14 K C 0.658 177.265 176.600 0.011 0.000 1.031 14 K CA 1.299 57.596 56.287 0.017 0.000 1.019 14 K CB -0.014 32.506 32.500 0.034 0.000 0.918 14 K HN 0.721 nan 8.250 nan 0.000 0.476 15 G N 2.123 110.926 108.800 0.006 0.000 2.218 15 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 15 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 15 G C -0.139 174.760 174.900 -0.001 0.000 0.994 15 G CA 0.016 45.118 45.100 0.003 0.000 0.637 15 G HN 0.625 nan 8.290 nan 0.000 0.505 16 S N 1.063 116.761 115.700 -0.004 0.000 2.549 16 S HA 0.555 5.025 4.470 -0.000 0.000 0.279 16 S C 0.589 175.183 174.600 -0.010 0.000 1.321 16 S CA -0.088 58.108 58.200 -0.008 0.000 1.054 16 S CB 0.662 63.855 63.200 -0.012 0.000 0.899 16 S HN 0.407 nan 8.310 nan 0.000 0.497 17 L N 5.335 126.552 121.223 -0.009 0.000 2.289 17 L HA 0.618 4.958 4.340 -0.000 0.000 0.285 17 L C 0.179 177.040 176.870 -0.014 0.000 1.049 17 L CA -0.442 54.392 54.840 -0.011 0.000 0.804 17 L CB 0.461 42.516 42.059 -0.008 0.000 1.195 17 L HN 0.633 nan 8.230 nan 0.000 0.428 18 I N -1.229 119.330 120.570 -0.018 0.000 3.322 18 I HA 0.608 4.778 4.170 -0.000 0.000 0.313 18 I C -0.356 175.747 176.117 -0.024 0.000 1.129 18 I CA -0.784 60.502 61.300 -0.023 0.000 0.963 18 I CB 2.287 40.268 38.000 -0.032 0.000 1.273 18 I HN 0.282 nan 8.210 nan 0.000 0.473 19 T N 1.188 115.726 114.554 -0.027 0.000 2.806 19 T HA 0.214 4.564 4.350 -0.000 0.000 0.290 19 T C -0.426 174.254 174.700 -0.034 0.000 0.966 19 T CA -0.301 61.784 62.100 -0.025 0.000 1.060 19 T CB 0.907 69.763 68.868 -0.020 0.000 0.927 19 T HN 0.664 nan 8.240 nan 0.000 0.485 20 C N 4.287 123.569 119.300 -0.030 0.000 2.289 20 C HA 0.581 5.041 4.460 -0.000 0.000 0.340 20 C C 1.274 176.245 174.990 -0.033 0.000 1.152 20 C CA -0.808 58.189 59.018 -0.035 0.000 1.650 20 C CB -2.241 25.481 27.740 -0.030 0.000 2.203 20 C HN 0.975 nan 8.230 nan 0.000 0.511 21 A N 5.907 128.703 122.820 -0.041 0.000 3.077 21 A HA 0.475 4.795 4.320 -0.000 0.000 0.255 21 A C 0.037 177.603 177.584 -0.031 0.000 1.728 21 A CA 0.054 52.070 52.037 -0.035 0.000 1.383 21 A CB -0.585 18.388 19.000 -0.045 0.000 1.097 21 A HN 1.006 nan 8.150 nan 0.000 0.634 22 D N -1.418 118.966 120.400 -0.026 0.000 2.798 22 D HA -0.048 4.592 4.640 -0.000 0.000 0.265 22 D C -0.389 175.901 176.300 -0.018 0.000 1.223 22 D CA -0.621 53.366 54.000 -0.022 0.000 0.743 22 D CB -0.280 40.504 40.800 -0.028 0.000 1.276 22 D HN 0.059 nan 8.370 nan 0.000 0.421 23 N N -0.540 118.152 118.700 -0.014 0.000 2.471 23 N HA -0.072 4.668 4.740 -0.000 0.000 0.205 23 N C 0.889 176.391 175.510 -0.013 0.000 1.251 23 N CA 0.614 53.657 53.050 -0.012 0.000 0.843 23 N CB -0.688 37.794 38.487 -0.009 0.000 1.044 23 N HN 0.551 nan 8.380 nan 0.000 0.461 24 T N -3.499 111.045 114.554 -0.017 0.000 2.929 24 T HA 0.092 4.442 4.350 -0.000 0.000 0.271 24 T C 1.544 176.235 174.700 -0.015 0.000 1.085 24 T CA 1.127 63.217 62.100 -0.018 0.000 1.125 24 T CB -0.426 68.428 68.868 -0.023 0.000 0.874 24 T HN 0.437 nan 8.240 nan 0.000 0.494 25 G N 0.645 109.437 108.800 -0.014 0.000 2.154 25 G HA2 0.167 4.127 3.960 -0.000 0.000 0.186 25 G HA3 0.167 4.127 3.960 -0.000 0.000 0.186 25 G C 0.023 174.916 174.900 -0.013 0.000 1.000 25 G CA -0.269 44.824 45.100 -0.012 0.000 0.664 25 G HN 1.117 nan 8.290 nan 0.000 0.513 26 A N -0.471 122.339 122.820 -0.015 0.000 2.330 26 A HA 0.906 5.226 4.320 -0.000 0.000 0.327 26 A C 0.795 178.369 177.584 -0.016 0.000 1.155 26 A CA -0.072 51.955 52.037 -0.017 0.000 0.803 26 A CB 1.020 20.007 19.000 -0.021 0.000 1.208 26 A HN 0.304 nan 8.150 nan 0.000 0.477 27 R N 0.666 121.158 120.500 -0.014 0.000 2.167 27 R HA 0.211 4.551 4.340 -0.000 0.000 0.195 27 R C 0.194 176.485 176.300 -0.015 0.000 1.027 27 R CA 0.335 56.428 56.100 -0.013 0.000 1.114 27 R CB 0.341 30.635 30.300 -0.010 0.000 1.075 27 R HN 0.770 nan 8.270 nan 0.000 0.538 28 E N 1.234 121.426 120.200 -0.014 0.000 2.176 28 E HA 0.381 4.731 4.350 -0.000 0.000 0.267 28 E C -1.251 175.339 176.600 -0.017 0.000 0.893 28 E CA -0.337 56.054 56.400 -0.014 0.000 0.761 28 E CB 1.134 30.828 29.700 -0.011 0.000 1.133 28 E HN 0.013 nan 8.360 nan 0.000 0.409 29 L N 3.807 125.018 121.223 -0.020 0.000 2.342 29 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 29 L C -0.282 176.577 176.870 -0.019 0.000 1.008 29 L CA -0.965 53.862 54.840 -0.022 0.000 0.818 29 L CB 1.875 43.916 42.059 -0.030 0.000 1.296 29 L HN 0.442 nan 8.230 nan 0.000 0.427 30 K N 2.126 122.516 120.400 -0.016 0.000 2.358 30 K HA 0.462 4.782 4.320 -0.000 0.000 0.260 30 K C -0.947 175.646 176.600 -0.012 0.000 0.956 30 K CA -0.583 55.697 56.287 -0.012 0.000 0.834 30 K CB 1.837 34.332 32.500 -0.008 0.000 1.102 30 K HN 0.351 nan 8.250 nan 0.000 0.431 31 V N 5.857 125.763 119.914 -0.012 0.000 2.999 31 V HA 0.037 4.157 4.120 -0.000 0.000 0.307 31 V C 1.280 177.374 176.094 -0.000 0.000 1.084 31 V CA 0.483 62.777 62.300 -0.010 0.000 1.155 31 V CB 0.871 32.686 31.823 -0.012 0.000 0.975 31 V HN 0.881 nan 8.190 nan 0.000 0.490 32 I N 0.349 120.923 120.570 0.006 0.000 4.738 32 I HA 0.144 4.314 4.170 -0.000 0.000 0.315 32 I C 0.682 176.816 176.117 0.030 0.000 1.214 32 I CA 0.511 61.820 61.300 0.015 0.000 1.337 32 I CB 1.119 39.126 38.000 0.012 0.000 1.433 32 I HN 0.673 nan 8.210 nan 0.000 0.472 33 S N -0.500 115.222 115.700 0.037 0.000 2.688 33 S HA 0.611 5.081 4.470 -0.000 0.000 0.275 33 S C -1.121 173.523 174.600 0.074 0.000 1.175 33 S CA -0.428 57.810 58.200 0.063 0.000 0.818 33 S CB 3.005 66.242 63.200 0.063 0.000 1.157 33 S HN -0.192 nan 8.310 nan 0.000 0.482 34 V N 2.223 122.209 119.914 0.119 0.000 2.462 34 V HA 0.308 4.428 4.120 -0.000 0.000 0.288 34 V C -0.561 175.638 176.094 0.175 0.000 1.020 34 V CA -0.638 61.740 62.300 0.129 0.000 0.857 34 V CB 0.952 32.831 31.823 0.093 0.000 1.013 34 V HN 0.968 nan 8.190 nan 0.000 0.431 35 H N 3.885 123.001 119.070 0.077 0.000 3.140 35 H HA 0.312 4.868 4.556 -0.000 0.000 0.316 35 H C 1.352 176.743 175.328 0.105 0.000 0.986 35 H CA 2.138 58.232 56.048 0.077 0.000 1.397 35 H CB 0.683 30.482 29.762 0.063 0.000 1.377 35 H HN 1.125 nan 8.280 nan 0.000 0.585 36 G N 3.474 112.020 108.800 -0.423 0.000 2.168 36 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 36 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 36 G C -0.377 174.528 174.900 0.009 0.000 0.997 36 G CA 0.657 45.617 45.100 -0.233 0.000 0.708 36 G HN 0.827 nan 8.290 nan 0.000 0.520 37 Y N 1.458 121.712 120.300 -0.076 0.000 2.331 37 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 37 Y C 0.025 175.907 175.900 -0.030 0.000 0.960 37 Y CA -0.918 57.162 58.100 -0.033 0.000 1.130 37 Y CB 1.782 40.238 38.460 -0.007 0.000 1.164 37 Y HN 0.534 nan 8.280 nan 0.000 0.458 38 S N 3.832 119.071 115.700 -0.769 0.000 2.502 38 S HA 0.802 5.272 4.470 -0.000 0.000 0.304 38 S C 0.244 174.229 174.600 -1.025 0.000 1.097 38 S CA -0.311 57.467 58.200 -0.704 0.000 1.045 38 S CB 1.549 64.557 63.200 -0.321 0.000 1.019 38 S HN 1.017 nan 8.310 nan 0.000 0.481 39 G N 1.077 109.389 108.800 -0.814 0.000 2.873 39 G HA2 0.579 4.539 3.960 -0.000 0.000 0.170 39 G HA3 0.579 4.539 3.960 -0.000 0.000 0.170 39 G C -0.246 174.555 174.900 -0.166 0.000 1.608 39 G CA -0.136 44.720 45.100 -0.407 0.000 1.084 39 G HN 0.940 nan 8.290 nan 0.000 0.563 40 T N -1.457 113.064 114.554 -0.056 0.000 2.840 40 T HA 0.382 4.732 4.350 -0.000 0.000 0.317 40 T C -0.863 173.830 174.700 -0.012 0.000 1.401 40 T CA -0.676 61.405 62.100 -0.032 0.000 1.028 40 T CB 1.439 70.302 68.868 -0.007 0.000 1.317 40 T HN 0.518 nan 8.240 nan 0.000 0.495 41 K N 2.501 122.894 120.400 -0.012 0.000 2.511 41 K HA -0.093 4.227 4.320 -0.000 0.000 0.277 41 K C 0.698 177.302 176.600 0.006 0.000 1.025 41 K CA 0.980 57.265 56.287 -0.004 0.000 1.112 41 K CB -0.009 32.488 32.500 -0.005 0.000 0.859 41 K HN 0.674 nan 8.250 nan 0.000 0.485 42 N N 0.952 119.658 118.700 0.009 0.000 2.884 42 N HA -0.261 4.479 4.740 -0.000 0.000 0.210 42 N C -0.157 175.368 175.510 0.026 0.000 0.941 42 N CA 1.396 54.455 53.050 0.015 0.000 1.131 42 N CB -0.830 37.664 38.487 0.013 0.000 0.965 42 N HN 0.740 nan 8.380 nan 0.000 0.591 43 R N 2.539 123.060 120.500 0.035 0.000 2.446 43 R HA 0.142 4.482 4.340 -0.000 0.000 0.314 43 R C 0.152 176.497 176.300 0.075 0.000 1.003 43 R CA 0.070 56.204 56.100 0.058 0.000 1.018 43 R CB 0.070 30.417 30.300 0.079 0.000 0.945 43 R HN 0.176 nan 8.270 nan 0.000 0.419 44 L N 7.827 129.088 121.223 0.064 0.000 2.410 44 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 44 L C -1.549 175.379 176.870 0.096 0.000 1.144 44 L CA -2.072 52.807 54.840 0.065 0.000 0.863 44 L CB 0.533 42.614 42.059 0.038 0.000 1.140 44 L HN 0.530 nan 8.230 nan 0.000 0.463 45 P HA -0.063 nan 4.420 nan 0.000 0.255 45 P C -0.879 176.418 177.300 -0.005 0.000 1.173 45 P CA 0.222 63.442 63.100 0.200 0.000 0.780 45 P CB -0.084 31.749 31.700 0.222 0.000 0.758 46 K N 2.368 122.653 120.400 -0.191 0.000 2.234 46 K HA 0.697 5.017 4.320 -0.000 0.000 0.282 46 K C -0.383 176.040 176.600 -0.294 0.000 1.039 46 K CA -0.958 55.187 56.287 -0.236 0.000 0.928 46 K CB 1.245 33.614 32.500 -0.218 0.000 1.039 46 K HN 0.319 nan 8.250 nan 0.000 0.470 47 A N 2.459 125.184 122.820 -0.157 0.000 2.356 47 A HA 0.755 5.075 4.320 -0.000 0.000 0.310 47 A C -0.412 177.121 177.584 -0.085 0.000 1.075 47 A CA -0.457 51.508 52.037 -0.121 0.000 0.746 47 A CB 1.739 20.695 19.000 -0.074 0.000 1.221 47 A HN 0.884 nan 8.150 nan 0.000 0.443 48 G N 0.224 108.982 108.800 -0.070 0.000 2.949 48 G HA2 0.553 4.513 3.960 -0.000 0.000 0.285 48 G HA3 0.553 4.513 3.960 -0.000 0.000 0.285 48 G C -0.609 174.276 174.900 -0.025 0.000 1.395 48 G CA -0.980 44.094 45.100 -0.044 0.000 0.901 48 G HN 0.736 nan 8.290 nan 0.000 0.519 49 L N 0.823 122.036 121.223 -0.016 0.000 2.559 49 L HA 0.250 4.590 4.340 -0.000 0.000 0.282 49 L C 1.551 178.443 176.870 0.036 0.000 1.232 49 L CA 1.579 56.414 54.840 -0.008 0.000 0.885 49 L CB 0.265 42.323 42.059 -0.002 0.000 1.131 49 L HN 1.230 nan 8.230 nan 0.000 0.498 50 G N 2.581 111.423 108.800 0.070 0.000 2.314 50 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.292 50 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.292 50 G C -0.309 174.728 174.900 0.227 0.000 1.059 50 G CA -0.188 45.034 45.100 0.203 0.000 0.982 50 G HN 0.688 nan 8.290 nan 0.000 0.505 51 D N -0.387 120.092 120.400 0.133 0.000 2.505 51 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 51 D C 0.181 176.517 176.300 0.060 0.000 1.082 51 D CA -0.537 53.534 54.000 0.118 0.000 0.839 51 D CB 1.414 42.241 40.800 0.045 0.000 1.317 51 D HN 0.249 nan 8.370 nan 0.000 0.497 52 K N 3.346 123.806 120.400 0.100 0.000 2.310 52 K HA 0.291 4.611 4.320 -0.000 0.000 0.290 52 K C 0.350 176.966 176.600 0.026 0.000 1.077 52 K CA -0.316 55.952 56.287 -0.032 0.000 0.922 52 K CB 0.250 32.704 32.500 -0.077 0.000 1.057 52 K HN 0.492 nan 8.250 nan 0.000 0.479 53 I N -0.285 120.269 120.570 -0.026 0.000 3.501 53 I HA 0.522 4.692 4.170 -0.000 0.000 0.297 53 I C -0.555 175.561 176.117 -0.002 0.000 1.199 53 I CA -0.798 60.505 61.300 0.005 0.000 0.987 53 I CB 2.115 40.104 38.000 -0.018 0.000 1.365 53 I HN 0.258 nan 8.210 nan 0.000 0.574 54 T N 1.896 116.456 114.554 0.010 0.000 2.848 54 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 54 T C -0.566 174.131 174.700 -0.005 0.000 0.995 54 T CA -0.365 61.738 62.100 0.006 0.000 0.970 54 T CB 1.835 70.718 68.868 0.026 0.000 0.976 54 T HN 0.452 nan 8.240 nan 0.000 0.441 55 V N 1.780 121.685 119.914 -0.015 0.000 2.962 55 V HA 0.741 4.861 4.120 -0.000 0.000 0.313 55 V C -0.201 175.885 176.094 -0.014 0.000 1.099 55 V CA -0.940 61.350 62.300 -0.017 0.000 0.971 55 V CB 2.324 34.130 31.823 -0.028 0.000 1.028 55 V HN 0.826 nan 8.190 nan 0.000 0.430 56 S N 1.451 117.144 115.700 -0.012 0.000 2.437 56 S HA 0.581 5.051 4.470 -0.000 0.000 0.305 56 S C -0.645 173.948 174.600 -0.012 0.000 1.109 56 S CA -0.500 57.694 58.200 -0.010 0.000 1.099 56 S CB 1.312 64.509 63.200 -0.006 0.000 1.004 56 S HN 0.525 nan 8.310 nan 0.000 0.475 57 V N 6.521 126.427 119.914 -0.013 0.000 2.415 57 V HA 0.145 4.265 4.120 -0.000 0.000 0.267 57 V C 1.352 177.440 176.094 -0.011 0.000 1.042 57 V CA 0.053 62.344 62.300 -0.014 0.000 1.000 57 V CB 0.135 31.949 31.823 -0.014 0.000 1.015 57 V HN 1.060 nan 8.190 nan 0.000 0.478 58 T N 3.487 118.035 114.554 -0.011 0.000 2.770 58 T HA 0.067 4.417 4.350 -0.000 0.000 0.258 58 T C 0.659 175.355 174.700 -0.008 0.000 1.039 58 T CA 0.838 62.933 62.100 -0.009 0.000 1.143 58 T CB 0.131 68.994 68.868 -0.009 0.000 0.866 58 T HN 0.558 nan 8.240 nan 0.000 0.428 59 K N 0.062 120.456 120.400 -0.009 0.000 2.443 59 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 59 K C -0.129 176.466 176.600 -0.009 0.000 0.972 59 K CA -0.628 55.654 56.287 -0.008 0.000 0.833 59 K CB 2.556 35.052 32.500 -0.007 0.000 1.317 59 K HN 0.356 nan 8.250 nan 0.000 0.441 60 G N 0.025 108.820 108.800 -0.008 0.000 2.291 60 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.249 60 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.249 60 G C -0.997 173.899 174.900 -0.007 0.000 1.340 60 G CA -0.583 44.512 45.100 -0.008 0.000 1.017 60 G HN 0.619 nan 8.290 nan 0.000 0.470 61 T N -0.099 114.450 114.554 -0.007 0.000 2.870 61 T HA 0.498 4.848 4.350 -0.000 0.000 0.300 61 T C -1.360 173.336 174.700 -0.006 0.000 0.989 61 T CA -0.477 61.619 62.100 -0.006 0.000 1.139 61 T CB 1.526 70.390 68.868 -0.007 0.000 0.920 61 T HN 0.245 nan 8.240 nan 0.000 0.537 62 P HA -0.113 nan 4.420 nan 0.000 0.225 62 P C 1.124 178.421 177.300 -0.005 0.000 1.141 62 P CA 0.852 63.949 63.100 -0.005 0.000 0.774 62 P CB 0.117 31.814 31.700 -0.004 0.000 0.760 63 E N -2.050 118.147 120.200 -0.006 0.000 2.201 63 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 63 E C 1.695 178.291 176.600 -0.007 0.000 0.957 63 E CA 0.744 57.140 56.400 -0.006 0.000 0.858 63 E CB -0.451 29.245 29.700 -0.006 0.000 0.816 63 E HN 0.273 nan 8.360 nan 0.000 0.475 64 M N 0.487 120.082 119.600 -0.008 0.000 2.476 64 M HA 0.085 4.565 4.480 -0.000 0.000 0.262 64 M C 0.789 177.083 176.300 -0.010 0.000 1.111 64 M CA 0.296 55.590 55.300 -0.010 0.000 1.127 64 M CB -0.237 32.356 32.600 -0.012 0.000 1.376 64 M HN -0.140 nan 8.290 nan 0.000 0.465 65 R N 1.211 121.706 120.500 -0.008 0.000 2.458 65 R HA 0.069 4.409 4.340 -0.000 0.000 0.303 65 R C 0.153 176.449 176.300 -0.007 0.000 1.013 65 R CA 0.337 56.432 56.100 -0.007 0.000 1.026 65 R CB 0.267 30.564 30.300 -0.006 0.000 0.948 65 R HN 0.261 nan 8.270 nan 0.000 0.417 66 R N 1.058 121.554 120.500 -0.007 0.000 3.822 66 R HA -0.172 4.168 4.340 -0.000 0.000 0.366 66 R C -0.749 175.547 176.300 -0.007 0.000 1.137 66 R CA 0.603 56.699 56.100 -0.006 0.000 0.933 66 R CB -1.166 29.131 30.300 -0.005 0.000 1.522 66 R HN 0.679 nan 8.270 nan 0.000 0.519 67 Q N 0.826 120.621 119.800 -0.009 0.000 2.278 67 Q HA 0.339 4.679 4.340 -0.000 0.000 0.257 67 Q C -0.086 175.908 176.000 -0.010 0.000 0.928 67 Q CA -0.479 55.319 55.803 -0.009 0.000 0.932 67 Q CB 2.174 30.906 28.738 -0.011 0.000 1.221 67 Q HN -0.032 nan 8.270 nan 0.000 0.434 68 V N 5.777 125.686 119.914 -0.008 0.000 2.352 68 V HA 0.168 4.288 4.120 -0.000 0.000 0.253 68 V C -0.029 176.059 176.094 -0.011 0.000 1.083 68 V CA 0.126 62.422 62.300 -0.008 0.000 0.993 68 V CB -0.819 31.002 31.823 -0.003 0.000 1.111 68 V HN 0.532 nan 8.190 nan 0.000 0.490 69 L N 3.004 124.217 121.223 -0.017 0.000 2.323 69 L HA 0.682 5.022 4.340 -0.000 0.000 0.265 69 L C 0.017 176.867 176.870 -0.033 0.000 1.012 69 L CA -0.771 54.054 54.840 -0.025 0.000 0.820 69 L CB 2.032 44.073 42.059 -0.030 0.000 1.334 69 L HN 0.382 nan 8.230 nan 0.000 0.427 70 E N 0.315 120.489 120.200 -0.044 0.000 2.312 70 E HA 0.772 5.122 4.350 -0.000 0.000 0.259 70 E C -0.905 175.642 176.600 -0.089 0.000 1.122 70 E CA -0.304 56.059 56.400 -0.061 0.000 0.922 70 E CB 1.567 31.224 29.700 -0.071 0.000 1.109 70 E HN 0.702 nan 8.360 nan 0.000 0.442 71 A N 1.087 123.835 122.820 -0.119 0.000 2.540 71 A HA 0.546 4.866 4.320 -0.000 0.000 0.291 71 A C -1.775 175.676 177.584 -0.223 0.000 1.083 71 A CA -0.659 51.286 52.037 -0.154 0.000 0.650 71 A CB 1.377 20.311 19.000 -0.109 0.000 1.292 71 A HN 0.334 nan 8.150 nan 0.000 0.435 72 V N 0.732 120.488 119.914 -0.264 0.000 2.531 72 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 72 V C -0.192 175.784 176.094 -0.195 0.000 1.034 72 V CA -0.696 61.404 62.300 -0.333 0.000 0.865 72 V CB 1.691 33.113 31.823 -0.668 0.000 0.995 72 V HN 0.808 nan 8.190 nan 0.000 0.424 73 V N 5.431 125.267 119.914 -0.130 0.000 2.458 73 V HA 0.049 4.169 4.120 -0.000 0.000 0.287 73 V C 0.925 176.957 176.094 -0.104 0.000 1.009 73 V CA 0.665 62.906 62.300 -0.099 0.000 1.091 73 V CB 1.053 32.838 31.823 -0.064 0.000 0.960 73 V HN 0.729 nan 8.190 nan 0.000 0.476 74 V N 5.605 125.431 119.914 -0.147 0.000 3.612 74 V HA 0.316 4.436 4.120 -0.000 0.000 0.268 74 V C 0.782 176.651 176.094 -0.375 0.000 1.365 74 V CA 0.646 62.837 62.300 -0.183 0.000 1.044 74 V CB 0.353 32.095 31.823 -0.136 0.000 0.820 74 V HN 0.888 nan 8.190 nan 0.000 0.444 75 R N 0.179 120.438 120.500 -0.402 0.000 2.680 75 R HA 0.646 4.986 4.340 -0.000 0.000 0.269 75 R C -1.453 174.650 176.300 -0.327 0.000 1.026 75 R CA -0.539 55.150 56.100 -0.684 0.000 0.889 75 R CB 2.264 32.200 30.300 -0.606 0.000 1.241 75 R HN 0.372 nan 8.270 nan 0.000 0.463 76 Q N 0.290 119.955 119.800 -0.226 0.000 2.575 76 Q HA 0.429 4.769 4.340 -0.000 0.000 0.290 76 Q C -0.492 175.569 176.000 0.102 0.000 0.963 76 Q CA -1.079 54.705 55.803 -0.032 0.000 0.783 76 Q CB 1.871 30.593 28.738 -0.026 0.000 1.467 76 Q HN 0.436 nan 8.270 nan 0.000 0.402 77 R N -0.158 120.389 120.500 0.078 0.000 2.210 77 R HA 0.114 4.454 4.340 -0.000 0.000 0.203 77 R C 0.002 176.351 176.300 0.081 0.000 1.010 77 R CA 0.277 56.433 56.100 0.094 0.000 1.008 77 R CB 0.244 30.578 30.300 0.056 0.000 0.923 77 R HN 0.410 nan 8.270 nan 0.000 0.469 78 K N 1.766 122.205 120.400 0.065 0.000 2.218 78 K HA 0.144 4.464 4.320 -0.000 0.000 0.276 78 K C -2.538 174.104 176.600 0.069 0.000 1.022 78 K CA -2.194 54.123 56.287 0.050 0.000 0.946 78 K CB 0.862 33.379 32.500 0.029 0.000 1.000 78 K HN -0.261 nan 8.250 nan 0.000 0.468 79 P HA 0.052 nan 4.420 nan 0.000 0.267 79 P C -0.930 176.400 177.300 0.050 0.000 1.209 79 P CA -0.005 63.123 63.100 0.047 0.000 0.763 79 P CB 0.249 31.963 31.700 0.024 0.000 0.816 80 I N 0.373 120.983 120.570 0.066 0.000 2.530 80 I HA 0.621 4.791 4.170 -0.000 0.000 0.297 80 I C -0.240 175.904 176.117 0.045 0.000 1.011 80 I CA -1.262 60.074 61.300 0.060 0.000 1.107 80 I CB 2.266 40.316 38.000 0.083 0.000 1.285 80 I HN 0.097 nan 8.210 nan 0.000 0.436 81 R N 5.407 125.926 120.500 0.032 0.000 2.349 81 R HA 0.549 4.889 4.340 -0.000 0.000 0.299 81 R C -0.584 175.730 176.300 0.023 0.000 1.027 81 R CA -0.581 55.533 56.100 0.023 0.000 0.958 81 R CB 0.931 31.241 30.300 0.016 0.000 1.047 81 R HN 0.784 nan 8.270 nan 0.000 0.468 82 R N 3.844 124.354 120.500 0.017 0.000 2.607 82 R HA 0.237 4.577 4.340 -0.000 0.000 0.261 82 R C -1.770 174.536 176.300 0.010 0.000 1.051 82 R CA -1.992 54.118 56.100 0.016 0.000 1.110 82 R CB 0.562 30.870 30.300 0.013 0.000 1.158 82 R HN 0.510 nan 8.270 nan 0.000 0.543 83 P HA -0.224 nan 4.420 nan 0.000 0.216 83 P C 0.529 177.831 177.300 0.004 0.000 1.157 83 P CA 1.486 64.589 63.100 0.006 0.000 0.880 83 P CB 0.020 31.723 31.700 0.005 0.000 0.791 84 D N -1.685 118.716 120.400 0.003 0.000 2.338 84 D HA -0.010 4.630 4.640 -0.000 0.000 0.239 84 D C 1.386 177.687 176.300 0.000 0.000 1.095 84 D CA 0.928 54.928 54.000 0.001 0.000 0.888 84 D CB -0.709 40.091 40.800 -0.000 0.000 0.899 84 D HN 0.291 nan 8.370 nan 0.000 0.525 85 G N 0.137 108.938 108.800 0.002 0.000 2.284 85 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.247 85 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.247 85 G C 0.643 175.543 174.900 0.000 0.000 1.012 85 G CA 0.451 45.552 45.100 0.002 0.000 0.618 85 G HN 0.503 nan 8.290 nan 0.000 0.521 86 T N 2.862 117.415 114.554 -0.002 0.000 2.855 86 T HA 0.454 4.804 4.350 -0.000 0.000 0.322 86 T C 0.740 175.438 174.700 -0.004 0.000 1.088 86 T CA 0.194 62.290 62.100 -0.006 0.000 1.104 86 T CB 0.845 69.706 68.868 -0.011 0.000 0.996 86 T HN 0.395 nan 8.240 nan 0.000 0.549 87 R N 0.429 120.924 120.500 -0.009 0.000 2.720 87 R HA 0.704 5.044 4.340 -0.000 0.000 0.272 87 R C -1.043 175.245 176.300 -0.019 0.000 0.991 87 R CA -0.879 55.218 56.100 -0.005 0.000 1.010 87 R CB 1.442 31.740 30.300 -0.003 0.000 1.141 87 R HN 0.427 nan 8.270 nan 0.000 0.494 88 V N 2.290 122.199 119.914 -0.009 0.000 2.509 88 V HA 0.317 4.437 4.120 -0.000 0.000 0.289 88 V C -0.432 175.649 176.094 -0.020 0.000 1.026 88 V CA -0.939 61.331 62.300 -0.050 0.000 0.872 88 V CB 1.599 33.406 31.823 -0.027 0.000 1.017 88 V HN 0.710 nan 8.190 nan 0.000 0.436 89 K N 3.344 123.689 120.400 -0.091 0.000 2.259 89 K HA 0.843 5.163 4.320 -0.000 0.000 0.249 89 K C -1.377 175.145 176.600 -0.131 0.000 0.942 89 K CA -0.655 55.635 56.287 0.006 0.000 0.816 89 K CB 2.402 34.916 32.500 0.023 0.000 1.155 89 K HN 0.244 nan 8.250 nan 0.000 0.428 90 F N 0.507 120.457 119.950 0.000 0.000 2.452 90 F HA 0.232 4.759 4.527 -0.000 0.000 0.353 90 F C 1.946 177.745 175.800 -0.001 0.000 1.089 90 F CA -0.793 57.207 58.000 0.000 0.000 1.080 90 F CB 0.778 39.779 39.000 0.001 0.000 1.399 90 F HN 0.749 nan 8.300 nan 0.000 0.492 91 E N 0.266 120.600 120.200 0.223 0.000 2.033 91 E HA -0.089 4.261 4.350 -0.000 0.000 0.189 91 E C -0.286 176.375 176.600 0.102 0.000 0.979 91 E CA 1.239 57.708 56.400 0.115 0.000 0.802 91 E CB -0.136 29.618 29.700 0.091 0.000 0.763 91 E HN 0.736 nan 8.360 nan 0.000 0.449 92 D N -0.881 119.584 120.400 0.110 0.000 2.714 92 D HA 0.197 4.837 4.640 -0.000 0.000 0.278 92 D C -0.445 175.871 176.300 0.026 0.000 1.102 92 D CA -0.725 53.308 54.000 0.055 0.000 1.108 92 D CB 0.254 41.072 40.800 0.030 0.000 1.444 92 D HN -0.121 nan 8.370 nan 0.000 0.568 93 N N -0.743 117.953 118.700 -0.007 0.000 2.399 93 N HA 0.635 5.375 4.740 -0.000 0.000 0.295 93 N C -0.871 174.604 175.510 -0.058 0.000 1.048 93 N CA -0.441 52.584 53.050 -0.042 0.000 0.886 93 N CB 2.000 40.470 38.487 -0.029 0.000 1.185 93 N HN 0.655 nan 8.380 nan 0.000 0.487 94 A N 0.549 123.313 122.820 -0.094 0.000 2.601 94 A HA 0.876 5.196 4.320 -0.000 0.000 0.291 94 A C -1.733 175.789 177.584 -0.102 0.000 1.075 94 A CA -0.611 51.375 52.037 -0.086 0.000 0.671 94 A CB 1.538 20.492 19.000 -0.076 0.000 1.277 94 A HN 0.727 nan 8.150 nan 0.000 0.417 95 A N -0.253 122.515 122.820 -0.087 0.000 2.594 95 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 95 A C -1.469 176.061 177.584 -0.090 0.000 1.071 95 A CA -0.394 51.583 52.037 -0.099 0.000 0.685 95 A CB 1.234 20.175 19.000 -0.099 0.000 1.285 95 A HN 1.659 nan 8.150 nan 0.000 0.405 96 V N 2.929 122.780 119.914 -0.105 0.000 2.398 96 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 96 V C 0.387 176.417 176.094 -0.107 0.000 1.026 96 V CA -0.359 61.886 62.300 -0.092 0.000 0.868 96 V CB 1.132 32.904 31.823 -0.085 0.000 0.982 96 V HN 0.748 nan 8.190 nan 0.000 0.443 97 I N 4.623 125.143 120.570 -0.083 0.000 2.932 97 I HA 0.079 4.249 4.170 -0.000 0.000 0.295 97 I C 0.061 176.122 176.117 -0.094 0.000 1.227 97 I CA 0.801 62.052 61.300 -0.082 0.000 1.429 97 I CB 0.354 38.319 38.000 -0.057 0.000 1.339 97 I HN 0.303 nan 8.210 nan 0.000 0.589 98 V N 3.911 123.764 119.914 -0.103 0.000 3.130 98 V HA 0.320 4.440 4.120 -0.000 0.000 0.310 98 V C -0.563 175.484 176.094 -0.079 0.000 1.158 98 V CA -0.688 61.547 62.300 -0.107 0.000 1.029 98 V CB 2.278 33.995 31.823 -0.178 0.000 1.057 98 V HN 0.926 nan 8.190 nan 0.000 0.436 99 D N 0.109 120.472 120.400 -0.061 0.000 2.595 99 D HA 0.292 4.932 4.640 -0.000 0.000 0.268 99 D C 0.838 177.114 176.300 -0.041 0.000 1.181 99 D CA -0.356 53.618 54.000 -0.043 0.000 1.085 99 D CB 0.573 41.356 40.800 -0.029 0.000 1.186 99 D HN 0.486 nan 8.370 nan 0.000 0.621 100 E N -0.418 119.766 120.200 -0.026 0.000 2.058 100 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 100 E C 1.544 178.134 176.600 -0.015 0.000 0.997 100 E CA 1.109 57.496 56.400 -0.020 0.000 0.801 100 E CB -0.244 29.450 29.700 -0.010 0.000 0.746 100 E HN 0.458 nan 8.360 nan 0.000 0.450 101 N N 0.553 119.249 118.700 -0.007 0.000 2.459 101 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 101 N C -0.261 175.257 175.510 0.015 0.000 1.046 101 N CA 0.545 53.598 53.050 0.005 0.000 0.904 101 N CB 0.237 38.728 38.487 0.007 0.000 0.964 101 N HN 0.207 nan 8.380 nan 0.000 0.444 102 E N 0.313 120.511 120.200 -0.003 0.000 2.847 102 E HA -0.073 4.277 4.350 -0.000 0.000 0.315 102 E C -1.522 175.078 176.600 0.000 0.000 0.937 102 E CA 0.109 56.505 56.400 -0.006 0.000 0.998 102 E CB -1.108 28.638 29.700 0.077 0.000 1.457 102 E HN 0.324 nan 8.360 nan 0.000 0.398 103 D N 1.491 121.884 120.400 -0.012 0.000 2.192 103 D HA 0.246 4.886 4.640 -0.000 0.000 0.246 103 D C -2.234 174.049 176.300 -0.028 0.000 1.042 103 D CA -1.708 52.287 54.000 -0.008 0.000 0.847 103 D CB 1.160 41.960 40.800 -0.000 0.000 1.186 103 D HN -0.126 nan 8.370 nan 0.000 0.461 104 P HA -0.035 nan 4.420 nan 0.000 0.262 104 P C 0.600 177.881 177.300 -0.031 0.000 1.182 104 P CA 0.047 63.123 63.100 -0.039 0.000 0.761 104 P CB 1.263 32.945 31.700 -0.030 0.000 0.795 105 R N 2.820 123.298 120.500 -0.037 0.000 2.153 105 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 105 R C 1.231 177.517 176.300 -0.023 0.000 1.072 105 R CA 1.016 57.099 56.100 -0.029 0.000 0.990 105 R CB -0.278 30.003 30.300 -0.032 0.000 0.889 105 R HN 0.631 nan 8.270 nan 0.000 0.452 106 G N -1.340 107.445 108.800 -0.025 0.000 2.557 106 G HA2 0.213 4.173 3.960 -0.000 0.000 0.292 106 G HA3 0.213 4.173 3.960 -0.000 0.000 0.292 106 G C 0.157 175.048 174.900 -0.015 0.000 1.237 106 G CA -0.331 44.758 45.100 -0.020 0.000 0.978 106 G HN 0.128 nan 8.290 nan 0.000 0.498 107 T N 0.025 114.572 114.554 -0.012 0.000 2.914 107 T HA 0.146 4.496 4.350 -0.000 0.000 0.240 107 T C 0.546 175.242 174.700 -0.007 0.000 1.025 107 T CA 0.782 62.877 62.100 -0.008 0.000 1.198 107 T CB -0.148 68.717 68.868 -0.006 0.000 0.892 107 T HN 0.555 nan 8.240 nan 0.000 0.417 108 E N 0.477 120.673 120.200 -0.006 0.000 2.222 108 E HA 0.622 4.972 4.350 -0.000 0.000 0.267 108 E C -1.068 175.527 176.600 -0.007 0.000 0.963 108 E CA -0.498 55.900 56.400 -0.004 0.000 0.837 108 E CB 1.447 31.146 29.700 -0.002 0.000 1.183 108 E HN 0.211 nan 8.360 nan 0.000 0.403 109 L N 1.537 122.757 121.223 -0.004 0.000 2.317 109 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 109 L C -0.153 176.716 176.870 -0.002 0.000 1.024 109 L CA -0.934 53.902 54.840 -0.007 0.000 0.810 109 L CB 1.108 43.164 42.059 -0.006 0.000 1.240 109 L HN 0.299 nan 8.230 nan 0.000 0.427 110 K N 1.628 122.026 120.400 -0.004 0.000 2.130 110 K HA 0.657 4.977 4.320 -0.000 0.000 0.268 110 K C 0.357 176.961 176.600 0.007 0.000 0.983 110 K CA -0.243 56.044 56.287 0.002 0.000 0.893 110 K CB 1.633 34.132 32.500 -0.002 0.000 1.066 110 K HN 0.814 nan 8.250 nan 0.000 0.450 111 G N 2.874 111.685 108.800 0.019 0.000 2.888 111 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.441 111 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.441 111 G C -2.444 172.485 174.900 0.047 0.000 1.461 111 G CA -1.009 44.112 45.100 0.036 0.000 0.897 111 G HN 0.463 nan 8.290 nan 0.000 0.547 112 P HA 0.621 nan 4.420 nan 0.000 0.275 112 P C 0.039 177.401 177.300 0.103 0.000 1.270 112 P CA -0.147 63.028 63.100 0.125 0.000 0.791 112 P CB 0.724 32.550 31.700 0.209 0.000 1.089 113 I N -1.266 119.385 120.570 0.135 0.000 2.710 113 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 113 I C -0.241 175.969 176.117 0.155 0.000 1.318 113 I CA -1.178 60.154 61.300 0.054 0.000 1.045 113 I CB 2.035 40.051 38.000 0.027 0.000 1.307 113 I HN 0.307 nan 8.210 nan 0.000 0.424 114 A N 4.911 127.820 122.820 0.148 0.000 2.462 114 A HA 0.224 4.544 4.320 -0.000 0.000 0.243 114 A C 1.418 179.083 177.584 0.136 0.000 1.076 114 A CA -0.033 52.167 52.037 0.273 0.000 0.773 114 A CB 0.209 19.375 19.000 0.277 0.000 1.010 114 A HN 0.992 nan 8.150 nan 0.000 0.493 115 R N 0.877 121.448 120.500 0.118 0.000 2.193 115 R HA -0.160 4.180 4.340 -0.000 0.000 0.229 115 R C 0.683 177.014 176.300 0.053 0.000 1.110 115 R CA 2.019 58.162 56.100 0.071 0.000 0.988 115 R CB -0.242 30.090 30.300 0.054 0.000 0.871 115 R HN 0.707 nan 8.270 nan 0.000 0.458 116 E N 0.766 121.002 120.200 0.060 0.000 2.268 116 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 116 E C 1.868 178.486 176.600 0.029 0.000 0.995 116 E CA 1.100 57.522 56.400 0.037 0.000 0.836 116 E CB 0.092 29.818 29.700 0.044 0.000 0.763 116 E HN 0.174 nan 8.360 nan 0.000 0.491 117 V N 0.723 120.671 119.914 0.056 0.000 2.515 117 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 117 V C 2.207 178.349 176.094 0.079 0.000 1.058 117 V CA 1.544 63.901 62.300 0.095 0.000 1.064 117 V CB -0.844 31.041 31.823 0.104 0.000 0.675 117 V HN 0.339 nan 8.190 nan 0.000 0.461 118 A N -0.187 122.661 122.820 0.047 0.000 1.873 118 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 118 A C 2.185 179.755 177.584 -0.024 0.000 1.193 118 A CA 2.200 54.255 52.037 0.029 0.000 0.629 118 A CB -0.615 18.399 19.000 0.024 0.000 0.826 118 A HN 0.609 nan 8.150 nan 0.000 0.447 119 Q N -1.185 118.585 119.800 -0.050 0.000 2.248 119 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 119 Q C 2.251 178.136 176.000 -0.192 0.000 0.984 119 Q CA 1.624 57.372 55.803 -0.091 0.000 0.875 119 Q CB -0.143 28.552 28.738 -0.072 0.000 0.910 119 Q HN 0.626 nan 8.270 nan 0.000 0.433 120 R N -0.970 119.328 120.500 -0.335 0.000 2.175 120 R HA 0.102 4.442 4.340 -0.000 0.000 0.202 120 R C -0.116 175.582 176.300 -1.003 0.000 1.018 120 R CA 0.363 56.009 56.100 -0.757 0.000 1.029 120 R CB 0.674 30.307 30.300 -1.111 0.000 0.959 120 R HN 0.074 nan 8.270 nan 0.000 0.480 121 F N -0.815 119.126 119.950 -0.014 0.000 2.686 121 F HA 0.329 4.856 4.527 -0.000 0.000 0.365 121 F C 1.103 176.895 175.800 -0.014 0.000 1.196 121 F CA -0.830 57.159 58.000 -0.018 0.000 1.198 121 F CB 1.322 40.307 39.000 -0.026 0.000 1.454 121 F HN -0.040 nan 8.300 nan 0.000 0.539 122 G N 0.725 109.571 108.800 0.077 0.000 2.418 122 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 122 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 122 G C 1.828 176.764 174.900 0.061 0.000 1.158 122 G CA 1.280 46.411 45.100 0.051 0.000 0.771 122 G HN 0.563 nan 8.290 nan 0.000 0.545 123 S N 0.224 115.967 115.700 0.071 0.000 2.400 123 S HA -0.111 4.359 4.470 -0.000 0.000 0.232 123 S C 2.239 176.867 174.600 0.046 0.000 1.025 123 S CA 1.619 59.849 58.200 0.051 0.000 0.993 123 S CB -0.372 62.856 63.200 0.047 0.000 0.808 123 S HN 0.136 nan 8.310 nan 0.000 0.478 124 V N 2.114 122.070 119.914 0.070 0.000 2.407 124 V HA 0.079 4.199 4.120 -0.000 0.000 0.245 124 V C 3.161 179.281 176.094 0.044 0.000 1.041 124 V CA 1.273 63.600 62.300 0.045 0.000 1.040 124 V CB -1.499 30.353 31.823 0.049 0.000 0.671 124 V HN 0.646 nan 8.190 nan 0.000 0.455 125 A N 1.262 124.121 122.820 0.064 0.000 1.877 125 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 125 A C 2.386 179.990 177.584 0.034 0.000 1.186 125 A CA 2.162 54.229 52.037 0.050 0.000 0.620 125 A CB -0.849 18.183 19.000 0.053 0.000 0.822 125 A HN 0.669 nan 8.150 nan 0.000 0.443 126 S N -0.646 115.072 115.700 0.030 0.000 2.595 126 S HA 0.317 4.787 4.470 -0.000 0.000 0.235 126 S C 1.188 175.798 174.600 0.018 0.000 0.974 126 S CA 0.769 58.982 58.200 0.021 0.000 0.942 126 S CB -0.184 63.027 63.200 0.019 0.000 0.766 126 S HN 0.920 nan 8.310 nan 0.000 0.536 127 A N 0.130 122.961 122.820 0.018 0.000 2.470 127 A HA 0.789 5.109 4.320 -0.000 0.000 0.251 127 A C 0.835 178.426 177.584 0.012 0.000 1.245 127 A CA 0.048 52.092 52.037 0.012 0.000 0.932 127 A CB -0.066 18.939 19.000 0.009 0.000 1.037 127 A HN 0.635 nan 8.150 nan 0.000 0.522 128 A N -0.521 122.310 122.820 0.018 0.000 2.316 128 A HA 0.569 4.889 4.320 -0.000 0.000 0.284 128 A C 1.153 178.749 177.584 0.020 0.000 1.115 128 A CA 0.361 52.409 52.037 0.020 0.000 0.812 128 A CB 0.287 19.303 19.000 0.027 0.000 1.064 128 A HN 0.217 nan 8.150 nan 0.000 0.489 129 T N 1.694 116.261 114.554 0.021 0.000 2.739 129 T HA 0.127 4.477 4.350 -0.000 0.000 0.246 129 T C 0.681 175.397 174.700 0.026 0.000 1.058 129 T CA 1.030 63.143 62.100 0.021 0.000 1.184 129 T CB -0.220 68.660 68.868 0.020 0.000 0.887 129 T HN 0.620 nan 8.240 nan 0.000 0.408 130 M N 1.166 120.787 119.600 0.035 0.000 2.268 130 M HA 0.487 4.967 4.480 -0.000 0.000 0.344 130 M C -1.135 175.200 176.300 0.058 0.000 1.106 130 M CA -0.202 55.123 55.300 0.043 0.000 1.010 130 M CB 2.067 34.696 32.600 0.048 0.000 1.649 130 M HN 0.117 nan 8.290 nan 0.000 0.443 131 I N 3.776 124.380 120.570 0.055 0.000 2.537 131 I HA 0.311 4.481 4.170 -0.000 0.000 0.276 131 I C -0.345 175.814 176.117 0.070 0.000 1.063 131 I CA -0.661 60.680 61.300 0.067 0.000 1.144 131 I CB 0.884 38.913 38.000 0.049 0.000 1.252 131 I HN 0.422 nan 8.210 nan 0.000 0.480 132 V N 0.000 119.975 119.914 0.102 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.342 62.300 0.070 0.000 1.235 132 V CB 0.000 31.846 31.823 0.038 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556