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 1qvg_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 1.042 121.208 120.200 -0.058 0.000 2.331 2 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 2 E C -0.481 176.082 176.600 -0.062 0.000 1.036 2 E CA -0.290 56.074 56.400 -0.061 0.000 0.864 2 E CB 1.565 31.212 29.700 -0.089 0.000 1.035 2 E HN 0.563 nan 8.360 nan 0.000 0.408 3 A N 3.682 126.478 122.820 -0.041 0.000 2.561 3 A HA -0.071 4.249 4.320 -0.000 0.000 0.234 3 A C 0.944 178.499 177.584 -0.048 0.000 1.055 3 A CA 0.229 52.247 52.037 -0.032 0.000 0.756 3 A CB 0.193 19.181 19.000 -0.020 0.000 0.986 3 A HN 0.816 nan 8.150 nan 0.000 0.505 4 L N 2.074 123.274 121.223 -0.039 0.000 2.313 4 L HA 0.100 4.440 4.340 -0.000 0.000 0.214 4 L C 1.861 178.714 176.870 -0.027 0.000 1.119 4 L CA 1.067 55.880 54.840 -0.044 0.000 0.809 4 L CB -0.308 41.737 42.059 -0.024 0.000 0.933 4 L HN 1.233 nan 8.230 nan 0.000 0.449 5 G N 0.333 109.123 108.800 -0.017 0.000 2.160 5 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.244 5 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.244 5 G C 0.075 174.975 174.900 0.000 0.000 1.022 5 G CA 0.215 45.310 45.100 -0.010 0.000 0.741 5 G HN 0.695 nan 8.290 nan 0.000 0.508 6 A N -0.803 122.019 122.820 0.004 0.000 2.573 6 A HA 0.572 4.892 4.320 -0.000 0.000 0.299 6 A C -0.978 176.616 177.584 0.016 0.000 1.060 6 A CA -0.378 51.667 52.037 0.013 0.000 0.736 6 A CB 1.004 20.018 19.000 0.024 0.000 1.280 6 A HN 0.155 nan 8.150 nan 0.000 0.401 7 D N 1.491 121.902 120.400 0.017 0.000 2.277 7 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 7 D C -0.388 175.927 176.300 0.024 0.000 1.134 7 D CA 0.447 54.458 54.000 0.019 0.000 0.863 7 D CB 1.724 42.533 40.800 0.016 0.000 1.143 7 D HN 0.271 nan 8.370 nan 0.000 0.458 8 V N 2.421 122.349 119.914 0.024 0.000 2.581 8 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 8 V C 0.544 176.650 176.094 0.020 0.000 1.041 8 V CA -0.642 61.674 62.300 0.027 0.000 0.907 8 V CB 2.048 33.886 31.823 0.026 0.000 0.994 8 V HN 0.449 nan 8.190 nan 0.000 0.442 9 T N 3.989 118.556 114.554 0.021 0.000 2.929 9 T HA 0.287 4.637 4.350 -0.000 0.000 0.331 9 T C -0.103 174.602 174.700 0.008 0.000 1.120 9 T CA -0.372 61.737 62.100 0.014 0.000 0.973 9 T CB 0.459 69.338 68.868 0.017 0.000 1.036 9 T HN 0.713 nan 8.240 nan 0.000 0.502 10 Q N 1.363 121.159 119.800 -0.008 0.000 2.368 10 Q HA 0.196 4.536 4.340 -0.000 0.000 0.331 10 Q C 1.366 177.359 176.000 -0.012 0.000 1.086 10 Q CA 0.595 56.383 55.803 -0.025 0.000 1.031 10 Q CB 0.194 28.894 28.738 -0.063 0.000 1.125 10 Q HN 0.802 nan 8.270 nan 0.000 0.389 11 G N 2.383 111.178 108.800 -0.008 0.000 3.192 11 G HA2 0.302 4.263 3.960 -0.000 0.000 0.239 11 G HA3 0.302 4.263 3.960 -0.000 0.000 0.239 11 G C -0.160 174.738 174.900 -0.004 0.000 1.084 11 G CA -0.157 44.945 45.100 0.002 0.000 0.784 11 G HN 0.381 nan 8.290 nan 0.000 0.540 12 L N 0.041 121.253 121.223 -0.018 0.000 2.323 12 L HA 0.687 5.027 4.340 -0.000 0.000 0.265 12 L C -0.518 176.340 176.870 -0.020 0.000 1.012 12 L CA -0.941 53.889 54.840 -0.018 0.000 0.820 12 L CB 2.229 44.271 42.059 -0.027 0.000 1.334 12 L HN 0.004 nan 8.230 nan 0.000 0.427 13 E N 0.134 120.332 120.200 -0.002 0.000 2.416 13 E HA 0.279 4.629 4.350 -0.000 0.000 0.273 13 E C -1.408 175.193 176.600 0.001 0.000 0.935 13 E CA -1.115 55.294 56.400 0.015 0.000 0.784 13 E CB 2.873 32.618 29.700 0.075 0.000 1.301 13 E HN 0.335 nan 8.360 nan 0.000 0.454 14 K N 0.236 120.638 120.400 0.003 0.000 2.453 14 K HA 0.101 4.421 4.320 -0.000 0.000 0.280 14 K C 0.629 177.211 176.600 -0.031 0.000 1.045 14 K CA 1.420 57.699 56.287 -0.013 0.000 1.059 14 K CB -0.176 32.318 32.500 -0.010 0.000 0.901 14 K HN 0.765 nan 8.250 nan 0.000 0.475 15 G N 2.270 111.055 108.800 -0.025 0.000 2.179 15 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 15 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 15 G C -0.198 174.692 174.900 -0.017 0.000 0.990 15 G CA 0.063 45.147 45.100 -0.027 0.000 0.646 15 G HN 0.614 nan 8.290 nan 0.000 0.517 16 S N 0.683 116.376 115.700 -0.012 0.000 2.564 16 S HA 0.581 5.051 4.470 -0.000 0.000 0.278 16 S C 0.491 175.084 174.600 -0.011 0.000 1.333 16 S CA -0.178 58.017 58.200 -0.007 0.000 1.048 16 S CB 1.170 64.367 63.200 -0.006 0.000 0.900 16 S HN 0.387 nan 8.310 nan 0.000 0.505 17 L N 4.788 126.006 121.223 -0.009 0.000 2.255 17 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 17 L C 0.173 177.036 176.870 -0.012 0.000 1.046 17 L CA -0.341 54.492 54.840 -0.011 0.000 0.816 17 L CB 0.096 42.150 42.059 -0.008 0.000 1.197 17 L HN 0.639 nan 8.230 nan 0.000 0.427 18 I N -0.869 119.690 120.570 -0.017 0.000 3.436 18 I HA 0.620 4.790 4.170 -0.000 0.000 0.296 18 I C -0.123 175.981 176.117 -0.023 0.000 1.143 18 I CA -0.728 60.559 61.300 -0.022 0.000 1.009 18 I CB 2.130 40.111 38.000 -0.031 0.000 1.301 18 I HN 0.198 nan 8.210 nan 0.000 0.503 19 T N 1.377 115.915 114.554 -0.027 0.000 2.837 19 T HA 0.200 4.550 4.350 -0.000 0.000 0.285 19 T C -0.547 174.133 174.700 -0.034 0.000 0.984 19 T CA -0.237 61.848 62.100 -0.026 0.000 1.049 19 T CB 0.891 69.746 68.868 -0.022 0.000 0.947 19 T HN 0.663 nan 8.240 nan 0.000 0.472 20 C N 4.546 123.828 119.300 -0.030 0.000 2.158 20 C HA 0.608 5.068 4.460 -0.000 0.000 0.350 20 C C 1.301 176.272 174.990 -0.031 0.000 1.064 20 C CA -0.958 58.040 59.018 -0.034 0.000 1.507 20 C CB -2.355 25.368 27.740 -0.028 0.000 1.934 20 C HN 0.946 nan 8.230 nan 0.000 0.479 21 A N 5.231 128.028 122.820 -0.038 0.000 3.046 21 A HA 0.443 4.763 4.320 -0.000 0.000 0.259 21 A C 0.157 177.724 177.584 -0.028 0.000 1.843 21 A CA 0.271 52.288 52.037 -0.033 0.000 1.451 21 A CB -0.651 18.323 19.000 -0.044 0.000 1.025 21 A HN 1.017 nan 8.150 nan 0.000 0.625 22 D N -1.676 118.710 120.400 -0.024 0.000 2.738 22 D HA 0.073 4.713 4.640 -0.000 0.000 0.308 22 D C -0.358 175.932 176.300 -0.017 0.000 1.311 22 D CA -0.458 53.530 54.000 -0.021 0.000 0.799 22 D CB 0.007 40.791 40.800 -0.027 0.000 1.332 22 D HN 0.003 nan 8.370 nan 0.000 0.441 23 N N -0.771 117.920 118.700 -0.014 0.000 2.320 23 N HA 0.019 4.759 4.740 -0.000 0.000 0.237 23 N C 0.729 176.231 175.510 -0.013 0.000 1.129 23 N CA 0.286 53.329 53.050 -0.012 0.000 0.854 23 N CB -0.109 38.373 38.487 -0.009 0.000 1.083 23 N HN 0.547 nan 8.380 nan 0.000 0.504 24 T N -3.871 110.673 114.554 -0.016 0.000 2.962 24 T HA 0.158 4.508 4.350 -0.000 0.000 0.270 24 T C 1.499 176.190 174.700 -0.014 0.000 1.088 24 T CA 1.248 63.338 62.100 -0.017 0.000 1.127 24 T CB -0.277 68.578 68.868 -0.022 0.000 0.883 24 T HN 0.412 nan 8.240 nan 0.000 0.493 25 G N 0.625 109.417 108.800 -0.014 0.000 2.192 25 G HA2 0.147 4.107 3.960 -0.000 0.000 0.193 25 G HA3 0.147 4.107 3.960 -0.000 0.000 0.193 25 G C 0.106 174.998 174.900 -0.013 0.000 0.999 25 G CA -0.241 44.852 45.100 -0.012 0.000 0.659 25 G HN 1.111 nan 8.290 nan 0.000 0.503 26 A N 0.261 123.072 122.820 -0.015 0.000 2.260 26 A HA 0.841 5.161 4.320 -0.000 0.000 0.314 26 A C 1.022 178.596 177.584 -0.017 0.000 1.257 26 A CA 0.060 52.087 52.037 -0.017 0.000 0.871 26 A CB 0.645 19.632 19.000 -0.021 0.000 1.166 26 A HN 0.331 nan 8.150 nan 0.000 0.522 27 R N 1.342 121.833 120.500 -0.014 0.000 2.056 27 R HA 0.133 4.473 4.340 -0.000 0.000 0.215 27 R C 0.450 176.741 176.300 -0.015 0.000 1.205 27 R CA 0.541 56.633 56.100 -0.013 0.000 1.020 27 R CB 0.060 30.354 30.300 -0.010 0.000 0.911 27 R HN 0.813 nan 8.270 nan 0.000 0.451 28 E N 1.361 121.552 120.200 -0.014 0.000 2.175 28 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 28 E C -1.164 175.426 176.600 -0.017 0.000 0.969 28 E CA -0.294 56.097 56.400 -0.015 0.000 0.796 28 E CB 0.971 30.664 29.700 -0.011 0.000 1.104 28 E HN 0.059 nan 8.360 nan 0.000 0.395 29 L N 4.037 125.248 121.223 -0.020 0.000 2.346 29 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 29 L C -0.271 176.587 176.870 -0.020 0.000 1.007 29 L CA -0.946 53.880 54.840 -0.022 0.000 0.818 29 L CB 1.854 43.896 42.059 -0.029 0.000 1.284 29 L HN 0.474 nan 8.230 nan 0.000 0.424 30 K N 2.414 122.803 120.400 -0.019 0.000 2.307 30 K HA 0.471 4.791 4.320 -0.000 0.000 0.263 30 K C -0.997 175.592 176.600 -0.018 0.000 0.973 30 K CA -0.599 55.678 56.287 -0.017 0.000 0.846 30 K CB 1.729 34.220 32.500 -0.015 0.000 1.100 30 K HN 0.369 nan 8.250 nan 0.000 0.438 31 V N 6.357 126.259 119.914 -0.018 0.000 2.673 31 V HA 0.015 4.135 4.120 -0.000 0.000 0.303 31 V C 1.257 177.344 176.094 -0.012 0.000 1.046 31 V CA 0.442 62.732 62.300 -0.017 0.000 1.126 31 V CB 0.754 32.565 31.823 -0.019 0.000 0.934 31 V HN 0.865 nan 8.190 nan 0.000 0.487 32 I N 1.581 122.147 120.570 -0.006 0.000 4.433 32 I HA 0.171 4.341 4.170 -0.000 0.000 0.322 32 I C 0.616 176.739 176.117 0.010 0.000 1.284 32 I CA 0.533 61.831 61.300 -0.002 0.000 1.269 32 I CB 0.919 38.918 38.000 -0.002 0.000 1.219 32 I HN 0.699 nan 8.210 nan 0.000 0.436 33 S N -0.559 115.151 115.700 0.018 0.000 2.636 33 S HA 0.486 4.956 4.470 -0.000 0.000 0.268 33 S C -1.014 173.614 174.600 0.047 0.000 1.159 33 S CA -0.522 57.703 58.200 0.041 0.000 0.815 33 S CB 2.878 66.103 63.200 0.042 0.000 1.130 33 S HN -0.221 nan 8.310 nan 0.000 0.471 34 V N 2.042 122.005 119.914 0.082 0.000 2.443 34 V HA 0.360 4.480 4.120 -0.000 0.000 0.293 34 V C -0.308 175.877 176.094 0.152 0.000 1.021 34 V CA -0.633 61.720 62.300 0.088 0.000 0.848 34 V CB 1.057 32.879 31.823 -0.001 0.000 0.998 34 V HN 0.970 nan 8.190 nan 0.000 0.424 35 H N 3.822 122.933 119.070 0.068 0.000 3.094 35 H HA 0.311 4.867 4.556 0.000 0.000 0.320 35 H C 1.389 176.781 175.328 0.107 0.000 1.000 35 H CA 2.097 58.190 56.048 0.074 0.000 1.413 35 H CB 0.666 30.462 29.762 0.056 0.000 1.405 35 H HN 1.083 nan 8.280 nan 0.000 0.586 36 G N 3.275 111.926 108.800 -0.247 0.000 2.186 36 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.266 36 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.266 36 G C -0.206 174.743 174.900 0.081 0.000 0.982 36 G CA 0.701 45.767 45.100 -0.056 0.000 0.670 36 G HN 0.758 nan 8.290 nan 0.000 0.533 37 Y N 1.962 122.247 120.300 -0.025 0.000 2.330 37 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 37 Y C 0.319 176.214 175.900 -0.009 0.000 1.036 37 Y CA -0.823 57.276 58.100 -0.000 0.000 1.125 37 Y CB 1.646 40.118 38.460 0.020 0.000 1.194 37 Y HN 0.506 nan 8.280 nan 0.000 0.469 38 S N 3.619 118.861 115.700 -0.764 0.000 2.521 38 S HA 0.832 5.302 4.470 -0.000 0.000 0.295 38 S C 0.016 174.014 174.600 -1.003 0.000 1.098 38 S CA -0.314 57.515 58.200 -0.617 0.000 0.999 38 S CB 1.641 64.663 63.200 -0.296 0.000 1.034 38 S HN 0.978 nan 8.310 nan 0.000 0.483 39 G N 0.663 109.078 108.800 -0.642 0.000 3.329 39 G HA2 0.668 4.628 3.960 -0.000 0.000 0.180 39 G HA3 0.668 4.628 3.960 -0.000 0.000 0.180 39 G C -0.342 174.473 174.900 -0.141 0.000 1.640 39 G CA -0.151 44.736 45.100 -0.355 0.000 1.018 39 G HN 1.077 nan 8.290 nan 0.000 0.581 40 T N -1.058 113.475 114.554 -0.034 0.000 2.957 40 T HA 0.350 4.700 4.350 -0.000 0.000 0.336 40 T C -0.910 173.797 174.700 0.011 0.000 1.462 40 T CA -0.625 61.465 62.100 -0.016 0.000 1.073 40 T CB 1.334 70.200 68.868 -0.005 0.000 1.319 40 T HN 0.568 nan 8.240 nan 0.000 0.485 41 K N 3.129 123.532 120.400 0.006 0.000 2.547 41 K HA -0.150 4.170 4.320 -0.000 0.000 0.275 41 K C 0.628 177.247 176.600 0.030 0.000 1.001 41 K CA 1.217 57.514 56.287 0.017 0.000 1.111 41 K CB 0.012 32.517 32.500 0.009 0.000 0.832 41 K HN 0.715 nan 8.250 nan 0.000 0.485 42 N N 0.545 119.275 118.700 0.050 0.000 2.951 42 N HA -0.254 4.486 4.740 -0.000 0.000 0.218 42 N C -0.176 175.393 175.510 0.097 0.000 0.858 42 N CA 1.483 54.575 53.050 0.071 0.000 1.050 42 N CB -0.864 37.645 38.487 0.037 0.000 1.012 42 N HN 0.754 nan 8.380 nan 0.000 0.611 43 R N 1.736 122.286 120.500 0.083 0.000 2.389 43 R HA 0.139 4.479 4.340 -0.000 0.000 0.295 43 R C -0.382 176.055 176.300 0.228 0.000 1.075 43 R CA -0.121 56.031 56.100 0.086 0.000 1.005 43 R CB 0.264 30.613 30.300 0.082 0.000 0.987 43 R HN 0.280 nan 8.270 nan 0.000 0.452 44 H N 5.208 124.318 119.070 0.066 0.000 2.767 44 H HA 0.118 4.674 4.556 -0.000 0.000 0.316 44 H C -1.755 173.634 175.328 0.102 0.000 1.059 44 H CA -2.002 54.086 56.048 0.066 0.000 1.461 44 H CB 0.617 30.400 29.762 0.036 0.000 1.475 44 H HN 0.487 nan 8.280 nan 0.000 0.531 45 P HA -0.059 nan 4.420 nan 0.000 0.260 45 P C -0.781 176.500 177.300 -0.032 0.000 1.185 45 P CA 0.234 63.489 63.100 0.258 0.000 0.763 45 P CB 0.550 32.408 31.700 0.263 0.000 0.776 46 K N 2.351 122.569 120.400 -0.302 0.000 2.138 46 K HA 0.810 5.130 4.320 -0.000 0.000 0.263 46 K C -0.735 175.662 176.600 -0.338 0.000 0.965 46 K CA -1.078 55.058 56.287 -0.251 0.000 0.868 46 K CB 1.907 34.309 32.500 -0.164 0.000 1.083 46 K HN 0.361 nan 8.250 nan 0.000 0.443 47 A N 1.780 124.497 122.820 -0.172 0.000 2.423 47 A HA 0.892 5.212 4.320 -0.000 0.000 0.304 47 A C -0.550 176.989 177.584 -0.075 0.000 1.104 47 A CA -0.400 51.557 52.037 -0.132 0.000 0.757 47 A CB 1.930 20.876 19.000 -0.090 0.000 1.313 47 A HN 0.918 nan 8.150 nan 0.000 0.423 48 G N -0.748 108.021 108.800 -0.051 0.000 2.749 48 G HA2 0.518 4.478 3.960 -0.000 0.000 0.300 48 G HA3 0.518 4.478 3.960 -0.000 0.000 0.300 48 G C -1.093 173.801 174.900 -0.010 0.000 1.352 48 G CA -0.883 44.202 45.100 -0.025 0.000 0.789 48 G HN 0.777 nan 8.290 nan 0.000 0.509 49 L N 1.107 122.329 121.223 -0.003 0.000 2.559 49 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 49 L C 1.569 178.462 176.870 0.039 0.000 1.205 49 L CA 1.836 56.677 54.840 0.002 0.000 0.907 49 L CB 0.442 42.508 42.059 0.012 0.000 1.153 49 L HN 1.487 nan 8.230 nan 0.000 0.490 50 G N 2.343 111.193 108.800 0.084 0.000 2.141 50 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 50 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 50 G C -0.087 174.943 174.900 0.216 0.000 0.982 50 G CA -0.276 44.923 45.100 0.164 0.000 0.662 50 G HN 0.627 nan 8.290 nan 0.000 0.527 51 D N 0.237 120.724 120.400 0.144 0.000 2.168 51 D HA 0.400 5.040 4.640 -0.000 0.000 0.246 51 D C 0.234 176.589 176.300 0.091 0.000 1.050 51 D CA -0.285 53.787 54.000 0.121 0.000 0.857 51 D CB 1.475 42.302 40.800 0.044 0.000 1.169 51 D HN 0.286 nan 8.370 nan 0.000 0.453 52 K N 3.447 123.905 120.400 0.096 0.000 2.285 52 K HA 0.340 4.660 4.320 -0.000 0.000 0.286 52 K C -0.077 176.542 176.600 0.032 0.000 1.072 52 K CA -0.429 55.838 56.287 -0.034 0.000 0.913 52 K CB 0.306 32.729 32.500 -0.128 0.000 1.067 52 K HN 0.491 nan 8.250 nan 0.000 0.479 53 I N 0.198 120.760 120.570 -0.012 0.000 2.750 53 I HA 0.442 4.612 4.170 -0.000 0.000 0.308 53 I C -0.456 175.664 176.117 0.004 0.000 1.016 53 I CA -0.808 60.499 61.300 0.013 0.000 1.098 53 I CB 2.199 40.192 38.000 -0.011 0.000 1.279 53 I HN 0.290 nan 8.210 nan 0.000 0.454 54 T N 3.819 118.385 114.554 0.020 0.000 2.845 54 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 54 T C -0.069 174.628 174.700 -0.005 0.000 0.980 54 T CA -0.257 61.850 62.100 0.011 0.000 1.071 54 T CB 1.478 70.361 68.868 0.024 0.000 0.941 54 T HN 0.451 nan 8.240 nan 0.000 0.487 55 V N 1.883 121.789 119.914 -0.013 0.000 3.160 55 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 55 V C -0.456 175.629 176.094 -0.016 0.000 1.181 55 V CA -1.084 61.205 62.300 -0.018 0.000 1.047 55 V CB 2.415 34.221 31.823 -0.027 0.000 1.068 55 V HN 0.960 nan 8.190 nan 0.000 0.441 56 S N -0.047 115.643 115.700 -0.016 0.000 2.547 56 S HA 0.677 5.147 4.470 -0.000 0.000 0.281 56 S C -1.059 173.532 174.600 -0.016 0.000 1.118 56 S CA -0.646 57.546 58.200 -0.014 0.000 0.947 56 S CB 1.652 64.845 63.200 -0.012 0.000 1.053 56 S HN 0.585 nan 8.310 nan 0.000 0.482 57 V N 4.498 124.403 119.914 -0.015 0.000 2.415 57 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 57 V C 1.285 177.371 176.094 -0.013 0.000 1.042 57 V CA 0.186 62.477 62.300 -0.015 0.000 1.000 57 V CB 0.102 31.915 31.823 -0.015 0.000 1.015 57 V HN 1.125 nan 8.190 nan 0.000 0.478 58 T N 4.067 118.613 114.554 -0.013 0.000 2.852 58 T HA 0.079 4.429 4.350 -0.000 0.000 0.256 58 T C 0.663 175.357 174.700 -0.010 0.000 1.038 58 T CA 0.893 62.986 62.100 -0.011 0.000 1.141 58 T CB 0.114 68.976 68.868 -0.011 0.000 0.869 58 T HN 0.542 nan 8.240 nan 0.000 0.439 59 K N 0.131 120.525 120.400 -0.010 0.000 2.375 59 K HA 0.622 4.942 4.320 -0.000 0.000 0.249 59 K C -0.132 176.462 176.600 -0.010 0.000 0.942 59 K CA -0.653 55.628 56.287 -0.009 0.000 0.806 59 K CB 2.506 35.001 32.500 -0.008 0.000 1.227 59 K HN 0.332 nan 8.250 nan 0.000 0.430 60 G N 0.062 108.857 108.800 -0.009 0.000 2.320 60 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.274 60 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.274 60 G C -0.966 173.929 174.900 -0.008 0.000 1.324 60 G CA -0.710 44.384 45.100 -0.009 0.000 0.957 60 G HN 0.605 nan 8.290 nan 0.000 0.481 61 T N 0.249 114.798 114.554 -0.008 0.000 2.902 61 T HA 0.434 4.784 4.350 -0.000 0.000 0.301 61 T C -1.020 173.676 174.700 -0.007 0.000 1.012 61 T CA -0.008 62.088 62.100 -0.007 0.000 1.151 61 T CB 1.340 70.203 68.868 -0.007 0.000 0.946 61 T HN 0.268 nan 8.240 nan 0.000 0.542 62 P HA -0.212 nan 4.420 nan 0.000 0.220 62 P C 1.610 178.906 177.300 -0.006 0.000 1.155 62 P CA 1.260 64.357 63.100 -0.006 0.000 0.880 62 P CB 0.101 31.798 31.700 -0.005 0.000 0.790 63 E N -1.706 118.490 120.200 -0.007 0.000 2.150 63 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 63 E C 1.823 178.419 176.600 -0.008 0.000 0.985 63 E CA 1.033 57.429 56.400 -0.007 0.000 0.814 63 E CB -0.428 29.268 29.700 -0.007 0.000 0.752 63 E HN 0.297 nan 8.360 nan 0.000 0.466 64 M N 0.092 119.687 119.600 -0.009 0.000 2.435 64 M HA 0.044 4.524 4.480 -0.000 0.000 0.265 64 M C 0.955 177.249 176.300 -0.011 0.000 1.104 64 M CA 0.295 55.588 55.300 -0.011 0.000 1.140 64 M CB -0.257 32.335 32.600 -0.012 0.000 1.372 64 M HN -0.123 nan 8.290 nan 0.000 0.456 65 R N 0.775 121.269 120.500 -0.010 0.000 2.698 65 R HA -0.008 4.332 4.340 -0.000 0.000 0.266 65 R C 0.539 176.834 176.300 -0.009 0.000 1.026 65 R CA 0.406 56.500 56.100 -0.009 0.000 1.102 65 R CB 0.349 30.644 30.300 -0.008 0.000 0.978 65 R HN 0.268 nan 8.270 nan 0.000 0.436 66 R N -0.118 120.377 120.500 -0.009 0.000 3.977 66 R HA -0.247 4.093 4.340 -0.000 0.000 0.428 66 R C -0.500 175.795 176.300 -0.009 0.000 1.079 66 R CA 1.170 57.264 56.100 -0.009 0.000 1.269 66 R CB -1.087 29.209 30.300 -0.007 0.000 1.856 66 R HN 0.685 nan 8.270 nan 0.000 0.551 67 Q N 0.929 120.723 119.800 -0.010 0.000 2.286 67 Q HA 0.311 4.651 4.340 -0.000 0.000 0.257 67 Q C -0.258 175.735 176.000 -0.012 0.000 0.941 67 Q CA -0.202 55.595 55.803 -0.011 0.000 0.912 67 Q CB 1.781 30.512 28.738 -0.012 0.000 1.192 67 Q HN -0.061 nan 8.270 nan 0.000 0.410 68 V N 5.965 125.873 119.914 -0.010 0.000 2.339 68 V HA 0.214 4.334 4.120 -0.000 0.000 0.261 68 V C 0.162 176.249 176.094 -0.011 0.000 1.058 68 V CA 0.121 62.415 62.300 -0.010 0.000 0.897 68 V CB -0.264 31.555 31.823 -0.006 0.000 1.052 68 V HN 0.601 nan 8.190 nan 0.000 0.480 69 L N 3.225 124.439 121.223 -0.016 0.000 2.391 69 L HA 0.728 5.068 4.340 -0.000 0.000 0.266 69 L C -0.025 176.830 176.870 -0.025 0.000 1.035 69 L CA -0.891 53.936 54.840 -0.021 0.000 0.877 69 L CB 1.440 43.482 42.059 -0.028 0.000 1.504 69 L HN 0.421 nan 8.230 nan 0.000 0.503 70 E N -0.617 119.560 120.200 -0.037 0.000 2.256 70 E HA 0.767 5.117 4.350 -0.000 0.000 0.267 70 E C -1.484 175.067 176.600 -0.083 0.000 0.892 70 E CA -0.514 55.856 56.400 -0.049 0.000 0.775 70 E CB 2.360 32.031 29.700 -0.049 0.000 1.207 70 E HN 0.639 nan 8.360 nan 0.000 0.420 71 A N 1.967 124.724 122.820 -0.105 0.000 2.568 71 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 71 A C -1.608 175.858 177.584 -0.198 0.000 1.159 71 A CA -0.573 51.381 52.037 -0.139 0.000 0.679 71 A CB 1.466 20.408 19.000 -0.096 0.000 1.285 71 A HN 0.354 nan 8.150 nan 0.000 0.428 72 V N -0.002 119.783 119.914 -0.214 0.000 2.789 72 V HA 0.438 4.558 4.120 -0.000 0.000 0.311 72 V C -0.530 175.493 176.094 -0.118 0.000 1.073 72 V CA -0.643 61.515 62.300 -0.237 0.000 0.921 72 V CB 1.962 33.505 31.823 -0.466 0.000 1.009 72 V HN 0.728 nan 8.190 nan 0.000 0.426 73 V N 4.973 124.851 119.914 -0.060 0.000 2.381 73 V HA 0.090 4.210 4.120 -0.000 0.000 0.257 73 V C 0.939 176.993 176.094 -0.066 0.000 1.057 73 V CA 0.324 62.590 62.300 -0.058 0.000 1.013 73 V CB 0.881 32.683 31.823 -0.036 0.000 1.069 73 V HN 0.746 nan 8.190 nan 0.000 0.484 74 V N 5.337 125.181 119.914 -0.117 0.000 2.825 74 V HA 0.194 4.314 4.120 -0.000 0.000 0.246 74 V C 0.965 176.835 176.094 -0.373 0.000 1.068 74 V CA 1.115 63.319 62.300 -0.159 0.000 1.088 74 V CB -0.159 31.589 31.823 -0.125 0.000 0.733 74 V HN 0.805 nan 8.190 nan 0.000 0.468 75 R N 0.018 120.265 120.500 -0.422 0.000 2.668 75 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 75 R C -1.262 174.812 176.300 -0.377 0.000 1.019 75 R CA -0.522 55.115 56.100 -0.772 0.000 0.894 75 R CB 2.163 31.995 30.300 -0.780 0.000 1.228 75 R HN 0.409 nan 8.270 nan 0.000 0.460 76 Q N 1.025 120.665 119.800 -0.268 0.000 2.456 76 Q HA 0.462 4.802 4.340 -0.000 0.000 0.284 76 Q C -0.296 175.792 176.000 0.147 0.000 1.061 76 Q CA -1.095 54.698 55.803 -0.017 0.000 0.799 76 Q CB 2.287 31.026 28.738 0.001 0.000 1.445 76 Q HN 0.428 nan 8.270 nan 0.000 0.411 77 R N 0.210 120.772 120.500 0.102 0.000 2.119 77 R HA 0.041 4.381 4.340 -0.000 0.000 0.222 77 R C 0.168 176.527 176.300 0.099 0.000 1.088 77 R CA 0.628 56.797 56.100 0.113 0.000 0.984 77 R CB 0.057 30.397 30.300 0.067 0.000 0.884 77 R HN 0.445 nan 8.270 nan 0.000 0.447 78 K N 1.882 122.329 120.400 0.078 0.000 2.298 78 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 78 K C -2.437 174.211 176.600 0.079 0.000 1.032 78 K CA -2.011 54.312 56.287 0.060 0.000 0.958 78 K CB 0.756 33.279 32.500 0.040 0.000 0.978 78 K HN -0.243 nan 8.250 nan 0.000 0.472 79 P HA 0.033 nan 4.420 nan 0.000 0.270 79 P C -0.790 176.543 177.300 0.055 0.000 1.221 79 P CA 0.118 63.246 63.100 0.047 0.000 0.788 79 P CB 0.301 32.013 31.700 0.021 0.000 0.904 80 I N -2.718 117.884 120.570 0.053 0.000 2.894 80 I HA 0.635 4.805 4.170 -0.000 0.000 0.302 80 I C -0.845 175.290 176.117 0.031 0.000 1.188 80 I CA -1.466 59.866 61.300 0.053 0.000 1.014 80 I CB 2.908 40.959 38.000 0.086 0.000 1.242 80 I HN 0.094 nan 8.210 nan 0.000 0.430 81 R N 4.149 124.664 120.500 0.025 0.000 2.265 81 R HA 0.538 4.878 4.340 -0.000 0.000 0.328 81 R C -0.766 175.542 176.300 0.013 0.000 0.969 81 R CA -0.595 55.513 56.100 0.014 0.000 0.832 81 R CB 1.213 31.519 30.300 0.011 0.000 1.139 81 R HN 0.767 nan 8.270 nan 0.000 0.457 82 R N 4.226 124.730 120.500 0.008 0.000 2.560 82 R HA 0.179 4.519 4.340 -0.000 0.000 0.270 82 R C -1.662 174.640 176.300 0.003 0.000 1.074 82 R CA -1.821 54.283 56.100 0.007 0.000 1.140 82 R CB 0.704 31.006 30.300 0.003 0.000 1.073 82 R HN 0.473 nan 8.270 nan 0.000 0.527 83 P HA -0.232 nan 4.420 nan 0.000 0.217 83 P C 0.355 177.654 177.300 -0.001 0.000 1.148 83 P CA 1.430 64.530 63.100 0.001 0.000 0.834 83 P CB 0.075 31.774 31.700 -0.000 0.000 0.783 84 D N -2.052 118.346 120.400 -0.002 0.000 2.336 84 D HA 0.020 4.660 4.640 -0.000 0.000 0.229 84 D C 1.448 177.745 176.300 -0.004 0.000 1.061 84 D CA 0.783 54.781 54.000 -0.004 0.000 0.875 84 D CB -0.558 40.239 40.800 -0.005 0.000 0.904 84 D HN 0.258 nan 8.370 nan 0.000 0.525 85 G N 0.265 109.063 108.800 -0.003 0.000 2.336 85 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.233 85 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.233 85 G C 0.660 175.557 174.900 -0.006 0.000 1.053 85 G CA 0.365 45.463 45.100 -0.003 0.000 0.625 85 G HN 0.492 nan 8.290 nan 0.000 0.511 86 T N 3.334 117.883 114.554 -0.009 0.000 2.856 86 T HA 0.440 4.790 4.350 -0.000 0.000 0.329 86 T C 0.723 175.415 174.700 -0.015 0.000 1.094 86 T CA 0.283 62.374 62.100 -0.015 0.000 1.112 86 T CB 0.772 69.628 68.868 -0.020 0.000 1.009 86 T HN 0.443 nan 8.240 nan 0.000 0.550 87 R N 0.476 120.964 120.500 -0.020 0.000 2.758 87 R HA 0.759 5.099 4.340 -0.000 0.000 0.265 87 R C -1.000 175.275 176.300 -0.043 0.000 1.016 87 R CA -0.837 55.252 56.100 -0.019 0.000 1.040 87 R CB 1.443 31.734 30.300 -0.014 0.000 1.152 87 R HN 0.427 nan 8.270 nan 0.000 0.503 88 V N 1.769 121.656 119.914 -0.045 0.000 2.668 88 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 88 V C -0.499 175.530 176.094 -0.109 0.000 1.071 88 V CA -0.933 61.296 62.300 -0.117 0.000 0.894 88 V CB 2.121 33.869 31.823 -0.126 0.000 1.008 88 V HN 0.759 nan 8.190 nan 0.000 0.425 89 K N 3.032 123.315 120.400 -0.195 0.000 2.444 89 K HA 0.841 5.161 4.320 -0.000 0.000 0.252 89 K C -1.604 174.852 176.600 -0.240 0.000 0.993 89 K CA -0.731 55.516 56.287 -0.067 0.000 0.847 89 K CB 2.559 35.058 32.500 -0.000 0.000 1.340 89 K HN 0.278 nan 8.250 nan 0.000 0.446 90 F N 0.159 120.111 119.950 0.003 0.000 2.611 90 F HA 0.276 4.803 4.527 -0.000 0.000 0.374 90 F C 1.787 177.588 175.800 0.002 0.000 1.110 90 F CA -0.886 57.116 58.000 0.003 0.000 1.090 90 F CB 0.883 39.886 39.000 0.004 0.000 1.388 90 F HN 0.739 nan 8.300 nan 0.000 0.501 91 E N 0.255 120.590 120.200 0.225 0.000 2.230 91 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 91 E C -0.474 176.187 176.600 0.102 0.000 0.987 91 E CA 1.024 57.494 56.400 0.118 0.000 0.841 91 E CB -0.086 29.669 29.700 0.091 0.000 0.783 91 E HN 0.763 nan 8.360 nan 0.000 0.481 92 D N -1.315 119.155 120.400 0.117 0.000 2.921 92 D HA 0.158 4.798 4.640 -0.000 0.000 0.329 92 D C -0.717 175.599 176.300 0.027 0.000 1.293 92 D CA -0.720 53.314 54.000 0.058 0.000 0.964 92 D CB -0.095 40.724 40.800 0.032 0.000 1.435 92 D HN -0.190 nan 8.370 nan 0.000 0.548 93 N N -0.601 118.094 118.700 -0.007 0.000 2.372 93 N HA 0.682 5.422 4.740 -0.000 0.000 0.291 93 N C -1.033 174.439 175.510 -0.062 0.000 1.024 93 N CA -0.421 52.603 53.050 -0.044 0.000 0.873 93 N CB 1.898 40.370 38.487 -0.025 0.000 1.206 93 N HN 0.663 nan 8.380 nan 0.000 0.486 94 A N 0.709 123.467 122.820 -0.104 0.000 2.572 94 A HA 0.886 5.206 4.320 -0.000 0.000 0.295 94 A C -1.465 176.059 177.584 -0.100 0.000 1.072 94 A CA -0.631 51.352 52.037 -0.091 0.000 0.691 94 A CB 1.689 20.635 19.000 -0.090 0.000 1.291 94 A HN 0.674 nan 8.150 nan 0.000 0.404 95 A N 0.143 122.916 122.820 -0.079 0.000 2.515 95 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 95 A C -1.382 176.157 177.584 -0.075 0.000 1.094 95 A CA -0.531 51.457 52.037 -0.081 0.000 0.718 95 A CB 1.597 20.553 19.000 -0.074 0.000 1.307 95 A HN 1.536 nan 8.150 nan 0.000 0.408 96 V N 2.605 122.467 119.914 -0.087 0.000 2.407 96 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 96 V C 0.092 176.129 176.094 -0.096 0.000 1.018 96 V CA -0.352 61.900 62.300 -0.080 0.000 0.842 96 V CB 1.190 32.969 31.823 -0.072 0.000 0.996 96 V HN 0.771 nan 8.190 nan 0.000 0.426 97 I N 4.646 125.170 120.570 -0.076 0.000 2.919 97 I HA 0.013 4.183 4.170 -0.000 0.000 0.303 97 I C 0.167 176.229 176.117 -0.091 0.000 1.221 97 I CA 0.942 62.197 61.300 -0.076 0.000 1.444 97 I CB 0.360 38.328 38.000 -0.054 0.000 1.331 97 I HN 0.334 nan 8.210 nan 0.000 0.572 98 V N 5.335 125.185 119.914 -0.107 0.000 3.141 98 V HA 0.365 4.485 4.120 -0.000 0.000 0.312 98 V C -0.570 175.471 176.094 -0.088 0.000 1.157 98 V CA -0.508 61.721 62.300 -0.119 0.000 1.041 98 V CB 2.471 34.174 31.823 -0.200 0.000 1.071 98 V HN 0.965 nan 8.190 nan 0.000 0.441 99 D N 0.058 120.414 120.400 -0.074 0.000 2.595 99 D HA 0.292 4.932 4.640 -0.000 0.000 0.268 99 D C 0.784 177.054 176.300 -0.050 0.000 1.181 99 D CA -0.266 53.703 54.000 -0.050 0.000 1.085 99 D CB 0.529 41.308 40.800 -0.034 0.000 1.186 99 D HN 0.498 nan 8.370 nan 0.000 0.621 100 E N -0.795 119.387 120.200 -0.030 0.000 2.118 100 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 100 E C 1.053 177.640 176.600 -0.022 0.000 0.992 100 E CA 1.050 57.437 56.400 -0.022 0.000 0.804 100 E CB -0.245 29.450 29.700 -0.008 0.000 0.741 100 E HN 0.387 nan 8.360 nan 0.000 0.458 101 N N 0.692 119.380 118.700 -0.019 0.000 2.398 101 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 101 N C -0.447 175.055 175.510 -0.012 0.000 1.122 101 N CA 0.393 53.437 53.050 -0.009 0.000 0.866 101 N CB 0.443 38.929 38.487 -0.003 0.000 0.970 101 N HN 0.221 nan 8.380 nan 0.000 0.462 102 E N 0.172 120.345 120.200 -0.045 0.000 2.833 102 E HA -0.112 4.238 4.350 -0.000 0.000 0.289 102 E C -1.312 175.253 176.600 -0.058 0.000 0.980 102 E CA 0.357 56.708 56.400 -0.081 0.000 0.897 102 E CB -1.347 28.335 29.700 -0.029 0.000 1.440 102 E HN 0.346 nan 8.360 nan 0.000 0.410 103 D N 1.788 122.161 120.400 -0.044 0.000 2.280 103 D HA 0.191 4.831 4.640 -0.000 0.000 0.236 103 D C -2.184 174.091 176.300 -0.043 0.000 1.082 103 D CA -1.712 52.271 54.000 -0.029 0.000 0.834 103 D CB 1.003 41.794 40.800 -0.014 0.000 1.100 103 D HN -0.094 nan 8.370 nan 0.000 0.486 104 P HA -0.107 nan 4.420 nan 0.000 0.257 104 P C 0.805 178.083 177.300 -0.036 0.000 1.162 104 P CA 0.096 63.169 63.100 -0.045 0.000 0.762 104 P CB 0.911 32.592 31.700 -0.032 0.000 0.753 105 R N 3.020 123.495 120.500 -0.041 0.000 2.193 105 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 105 R C 1.134 177.419 176.300 -0.024 0.000 1.110 105 R CA 1.337 57.419 56.100 -0.032 0.000 0.988 105 R CB -0.236 30.044 30.300 -0.034 0.000 0.871 105 R HN 0.615 nan 8.270 nan 0.000 0.458 106 G N -1.667 107.117 108.800 -0.025 0.000 2.568 106 G HA2 0.231 4.191 3.960 -0.000 0.000 0.293 106 G HA3 0.231 4.191 3.960 -0.000 0.000 0.293 106 G C 0.141 175.032 174.900 -0.015 0.000 1.347 106 G CA -0.213 44.876 45.100 -0.019 0.000 1.039 106 G HN 0.132 nan 8.290 nan 0.000 0.523 107 T N -0.321 114.226 114.554 -0.011 0.000 3.056 107 T HA 0.209 4.559 4.350 -0.000 0.000 0.241 107 T C 0.367 175.063 174.700 -0.006 0.000 1.006 107 T CA 0.562 62.657 62.100 -0.008 0.000 1.115 107 T CB 0.102 68.966 68.868 -0.006 0.000 0.939 107 T HN 0.541 nan 8.240 nan 0.000 0.462 108 E N 1.172 121.368 120.200 -0.007 0.000 2.222 108 E HA 0.525 4.875 4.350 -0.000 0.000 0.267 108 E C -1.294 175.302 176.600 -0.007 0.000 0.884 108 E CA -0.507 55.890 56.400 -0.004 0.000 0.764 108 E CB 2.196 31.895 29.700 -0.002 0.000 1.169 108 E HN 0.171 nan 8.360 nan 0.000 0.413 109 L N 3.310 124.531 121.223 -0.004 0.000 2.260 109 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 109 L C 0.037 176.906 176.870 -0.002 0.000 1.057 109 L CA -0.609 54.227 54.840 -0.007 0.000 0.811 109 L CB 0.355 42.411 42.059 -0.004 0.000 1.184 109 L HN 0.339 nan 8.230 nan 0.000 0.429 110 K N 2.710 123.107 120.400 -0.005 0.000 2.218 110 K HA 0.587 4.907 4.320 -0.000 0.000 0.276 110 K C 0.566 177.168 176.600 0.004 0.000 1.022 110 K CA -0.119 56.169 56.287 0.000 0.000 0.946 110 K CB 1.279 33.778 32.500 -0.002 0.000 1.000 110 K HN 0.785 nan 8.250 nan 0.000 0.468 111 G N 2.884 111.693 108.800 0.015 0.000 2.829 111 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.628 111 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.628 111 G C -2.572 172.350 174.900 0.037 0.000 1.412 111 G CA -1.014 44.103 45.100 0.028 0.000 0.864 111 G HN 0.469 nan 8.290 nan 0.000 0.544 112 P HA 0.657 nan 4.420 nan 0.000 0.286 112 P C 0.061 177.409 177.300 0.080 0.000 1.293 112 P CA -0.219 62.942 63.100 0.102 0.000 0.770 112 P CB 0.798 32.601 31.700 0.173 0.000 1.206 113 I N -1.574 119.065 120.570 0.114 0.000 2.775 113 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 113 I C -0.149 176.057 176.117 0.149 0.000 1.287 113 I CA -1.304 60.026 61.300 0.051 0.000 1.029 113 I CB 2.111 40.128 38.000 0.028 0.000 1.282 113 I HN 0.326 nan 8.210 nan 0.000 0.426 114 A N 4.324 127.221 122.820 0.129 0.000 2.425 114 A HA 0.299 4.619 4.320 -0.000 0.000 0.242 114 A C 1.297 178.960 177.584 0.131 0.000 1.077 114 A CA -0.079 52.114 52.037 0.260 0.000 0.781 114 A CB 0.318 19.471 19.000 0.255 0.000 1.020 114 A HN 0.975 nan 8.150 nan 0.000 0.494 115 R N 0.535 121.103 120.500 0.114 0.000 2.075 115 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 115 R C 0.998 177.322 176.300 0.039 0.000 1.126 115 R CA 1.739 57.876 56.100 0.062 0.000 0.963 115 R CB -0.466 29.862 30.300 0.046 0.000 0.858 115 R HN 0.672 nan 8.270 nan 0.000 0.435 116 E N 1.110 121.336 120.200 0.044 0.000 2.187 116 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 116 E C 1.953 178.542 176.600 -0.017 0.000 1.004 116 E CA 1.547 57.954 56.400 0.011 0.000 0.813 116 E CB -0.164 29.551 29.700 0.024 0.000 0.736 116 E HN 0.202 nan 8.360 nan 0.000 0.468 117 V N 0.631 120.555 119.914 0.016 0.000 2.490 117 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 117 V C 2.163 178.250 176.094 -0.011 0.000 1.061 117 V CA 1.532 63.849 62.300 0.028 0.000 1.064 117 V CB -0.929 30.954 31.823 0.099 0.000 0.670 117 V HN 0.365 nan 8.190 nan 0.000 0.461 118 A N -0.392 122.428 122.820 0.000 0.000 1.849 118 A HA -0.348 3.972 4.320 -0.000 0.000 0.217 118 A C 2.109 179.652 177.584 -0.069 0.000 1.202 118 A CA 2.133 54.166 52.037 -0.008 0.000 0.629 118 A CB -0.777 18.224 19.000 0.002 0.000 0.834 118 A HN 0.558 nan 8.150 nan 0.000 0.447 119 Q N -1.355 118.396 119.800 -0.083 0.000 2.595 119 Q HA -0.193 4.147 4.340 -0.000 0.000 0.219 119 Q C 1.926 177.802 176.000 -0.207 0.000 0.984 119 Q CA 1.279 57.015 55.803 -0.112 0.000 0.910 119 Q CB -0.108 28.577 28.738 -0.089 0.000 0.956 119 Q HN 0.614 nan 8.270 nan 0.000 0.533 120 R N -1.815 118.472 120.500 -0.355 0.000 2.320 120 R HA 0.154 4.494 4.340 -0.000 0.000 0.193 120 R C -0.232 175.639 176.300 -0.715 0.000 0.885 120 R CA 0.080 55.758 56.100 -0.705 0.000 1.085 120 R CB 0.890 30.433 30.300 -1.263 0.000 1.253 120 R HN 0.025 nan 8.270 nan 0.000 0.636 121 F N 0.366 120.305 119.950 -0.020 0.000 2.449 121 F HA 0.331 4.858 4.527 -0.000 0.000 0.344 121 F C 1.314 177.104 175.800 -0.017 0.000 1.180 121 F CA -0.887 57.099 58.000 -0.023 0.000 1.209 121 F CB 1.305 40.287 39.000 -0.030 0.000 1.440 121 F HN 0.103 nan 8.300 nan 0.000 0.526 122 G N 1.396 110.257 108.800 0.102 0.000 2.721 122 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.218 122 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.218 122 G C 1.863 176.802 174.900 0.066 0.000 1.265 122 G CA 1.504 46.640 45.100 0.060 0.000 0.796 122 G HN 0.564 nan 8.290 nan 0.000 0.620 123 S N 0.036 115.774 115.700 0.062 0.000 2.423 123 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 123 S C 2.208 176.832 174.600 0.040 0.000 1.028 123 S CA 1.793 60.018 58.200 0.042 0.000 1.000 123 S CB -0.483 62.735 63.200 0.030 0.000 0.797 123 S HN 0.196 nan 8.310 nan 0.000 0.487 124 V N 2.166 122.120 119.914 0.067 0.000 2.346 124 V HA 0.015 4.135 4.120 -0.000 0.000 0.244 124 V C 3.131 179.256 176.094 0.051 0.000 1.037 124 V CA 1.360 63.690 62.300 0.050 0.000 1.029 124 V CB -1.540 30.329 31.823 0.076 0.000 0.663 124 V HN 0.649 nan 8.190 nan 0.000 0.454 125 A N 1.218 124.081 122.820 0.071 0.000 1.865 125 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 125 A C 2.376 179.980 177.584 0.034 0.000 1.191 125 A CA 2.313 54.381 52.037 0.052 0.000 0.623 125 A CB -0.993 18.036 19.000 0.048 0.000 0.826 125 A HN 0.697 nan 8.150 nan 0.000 0.444 126 S N -0.712 115.007 115.700 0.031 0.000 2.641 126 S HA 0.323 4.793 4.470 -0.000 0.000 0.239 126 S C 1.135 175.745 174.600 0.018 0.000 0.972 126 S CA 0.868 59.081 58.200 0.021 0.000 0.954 126 S CB -0.235 62.976 63.200 0.019 0.000 0.767 126 S HN 0.968 nan 8.310 nan 0.000 0.539 127 A N 0.015 122.846 122.820 0.018 0.000 2.419 127 A HA 0.784 5.104 4.320 -0.000 0.000 0.233 127 A C 1.002 178.593 177.584 0.012 0.000 1.217 127 A CA 0.167 52.212 52.037 0.012 0.000 0.944 127 A CB -0.151 18.854 19.000 0.008 0.000 1.025 127 A HN 0.717 nan 8.150 nan 0.000 0.524 128 A N -0.210 122.621 122.820 0.018 0.000 2.407 128 A HA 0.482 4.802 4.320 -0.000 0.000 0.248 128 A C 1.211 178.807 177.584 0.019 0.000 1.082 128 A CA 0.705 52.754 52.037 0.020 0.000 0.785 128 A CB 0.130 19.146 19.000 0.028 0.000 1.020 128 A HN 0.242 nan 8.150 nan 0.000 0.489 129 T N 1.518 116.084 114.554 0.019 0.000 2.837 129 T HA 0.166 4.516 4.350 -0.000 0.000 0.248 129 T C 0.580 175.294 174.700 0.024 0.000 1.033 129 T CA 1.088 63.199 62.100 0.019 0.000 1.150 129 T CB -0.144 68.734 68.868 0.018 0.000 0.865 129 T HN 0.631 nan 8.240 nan 0.000 0.425 130 M N 1.127 120.746 119.600 0.032 0.000 2.321 130 M HA 0.517 4.997 4.480 -0.000 0.000 0.315 130 M C -1.351 174.981 176.300 0.053 0.000 1.052 130 M CA -0.330 54.993 55.300 0.040 0.000 0.936 130 M CB 2.693 35.320 32.600 0.045 0.000 1.639 130 M HN 0.012 nan 8.290 nan 0.000 0.433 131 I N 3.498 124.098 120.570 0.050 0.000 2.448 131 I HA 0.380 4.550 4.170 -0.000 0.000 0.281 131 I C -0.296 175.859 176.117 0.063 0.000 1.027 131 I CA -0.785 60.553 61.300 0.062 0.000 1.111 131 I CB 1.500 39.528 38.000 0.047 0.000 1.236 131 I HN 0.441 nan 8.210 nan 0.000 0.452 132 V N 0.000 119.970 119.914 0.093 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.340 62.300 0.066 0.000 1.235 132 V CB 0.000 31.861 31.823 0.063 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556