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 3gqf_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 T N 0.864 115.456 114.554 0.064 0.000 2.909 2 T HA 0.623 4.974 4.350 0.001 0.000 0.289 2 T C -0.022 174.736 174.700 0.097 0.000 1.005 2 T CA -0.296 61.843 62.100 0.065 0.000 1.084 2 T CB 1.453 70.351 68.868 0.049 0.000 0.975 2 T HN 0.554 nan 8.240 nan 0.000 0.509 3 K N 0.418 120.873 120.400 0.092 0.000 2.328 3 K HA 0.799 5.120 4.320 0.001 0.000 0.246 3 K C -0.798 175.857 176.600 0.093 0.000 0.955 3 K CA -0.930 55.431 56.287 0.125 0.000 0.817 3 K CB 2.422 34.998 32.500 0.126 0.000 1.208 3 K HN 0.757 nan 8.250 nan 0.000 0.432 4 A N 0.978 123.878 122.820 0.134 0.000 2.569 4 A HA 0.857 5.178 4.320 0.001 0.000 0.290 4 A C -1.669 176.028 177.584 0.190 0.000 1.136 4 A CA -0.735 51.353 52.037 0.085 0.000 0.710 4 A CB 2.012 20.966 19.000 -0.077 0.000 1.303 4 A HN 0.418 nan 8.150 nan 0.000 0.413 5 V N -1.101 118.896 119.914 0.138 0.000 3.178 5 V HA 0.688 4.809 4.120 0.001 0.000 0.302 5 V C -1.619 174.551 176.094 0.126 0.000 1.262 5 V CA -0.202 62.182 62.300 0.141 0.000 1.030 5 V CB 1.819 33.655 31.823 0.021 0.000 1.074 5 V HN 1.833 nan 8.190 nan 0.000 0.438 6 C N 4.676 124.056 119.300 0.134 0.000 2.701 6 C HA 0.766 5.227 4.460 0.001 0.000 0.336 6 C C -0.994 174.025 174.990 0.047 0.000 1.123 6 C CA -0.312 58.766 59.018 0.101 0.000 1.326 6 C CB 0.928 28.787 27.740 0.199 0.000 1.833 6 C HN 0.857 nan 8.230 nan 0.000 0.473 7 V N 6.844 126.770 119.914 0.021 0.000 2.370 7 V HA 0.415 4.536 4.120 0.001 0.000 0.279 7 V C -0.313 175.788 176.094 0.011 0.000 1.029 7 V CA -0.462 61.842 62.300 0.007 0.000 0.870 7 V CB 1.203 33.024 31.823 -0.003 0.000 0.984 7 V HN 0.652 nan 8.190 nan 0.000 0.451 8 L N 6.669 127.901 121.223 0.015 0.000 2.265 8 L HA 0.556 4.897 4.340 0.001 0.000 0.288 8 L C 0.188 177.057 176.870 -0.001 0.000 1.058 8 L CA 0.174 55.023 54.840 0.015 0.000 0.809 8 L CB 0.719 42.799 42.059 0.036 0.000 1.179 8 L HN 0.631 nan 8.230 nan 0.000 0.429 9 K N 1.606 122.002 120.400 -0.007 0.000 2.512 9 K HA 0.866 5.187 4.320 0.001 0.000 0.263 9 K C -0.331 176.259 176.600 -0.017 0.000 0.966 9 K CA -0.884 55.395 56.287 -0.012 0.000 0.851 9 K CB 2.808 35.301 32.500 -0.011 0.000 1.395 9 K HN 0.695 nan 8.250 nan 0.000 0.440 10 G N -0.151 108.637 108.800 -0.019 0.000 2.815 10 G HA2 0.159 4.120 3.960 0.001 0.000 0.305 10 G HA3 0.159 4.120 3.960 0.001 0.000 0.305 10 G C -0.825 174.064 174.900 -0.017 0.000 1.277 10 G CA -0.398 44.689 45.100 -0.021 0.000 0.795 10 G HN 0.486 nan 8.290 nan 0.000 0.528 11 D N -0.142 120.248 120.400 -0.016 0.000 2.340 11 D HA 0.230 4.871 4.640 0.001 0.000 0.220 11 D C 1.256 177.550 176.300 -0.011 0.000 1.039 11 D CA 0.837 54.830 54.000 -0.012 0.000 0.866 11 D CB 0.853 41.647 40.800 -0.010 0.000 0.913 11 D HN 0.453 nan 8.370 nan 0.000 0.523 12 G N 0.848 109.640 108.800 -0.013 0.000 3.122 12 G HA2 0.341 4.301 3.960 0.001 0.000 0.180 12 G HA3 0.341 4.301 3.960 0.001 0.000 0.180 12 G C -1.650 173.241 174.900 -0.015 0.000 1.279 12 G CA -0.557 44.535 45.100 -0.012 0.000 0.987 12 G HN -0.125 nan 8.290 nan 0.000 0.589 13 P HA 0.120 nan 4.420 nan 0.000 0.236 13 P C 0.278 177.562 177.300 -0.027 0.000 1.177 13 P CA 0.139 63.228 63.100 -0.018 0.000 0.773 13 P CB 0.217 31.908 31.700 -0.015 0.000 0.878 14 V N 2.884 122.777 119.914 -0.034 0.000 2.470 14 V HA 0.107 4.228 4.120 0.001 0.000 0.276 14 V C 0.446 176.521 176.094 -0.033 0.000 1.040 14 V CA 0.240 62.512 62.300 -0.046 0.000 1.008 14 V CB -0.058 31.726 31.823 -0.066 0.000 0.990 14 V HN 0.280 nan 8.190 nan 0.000 0.477 15 Q N 3.826 123.607 119.800 -0.031 0.000 2.377 15 Q HA 0.868 5.209 4.340 0.001 0.000 0.279 15 Q C -0.447 175.539 176.000 -0.022 0.000 1.049 15 Q CA -0.969 54.821 55.803 -0.022 0.000 0.825 15 Q CB 2.817 31.544 28.738 -0.018 0.000 1.401 15 Q HN 0.749 nan 8.270 nan 0.000 0.404 16 G N 0.703 109.494 108.800 -0.015 0.000 2.559 16 G HA2 0.648 4.609 3.960 0.001 0.000 0.291 16 G HA3 0.648 4.609 3.960 0.001 0.000 0.291 16 G C -1.767 173.121 174.900 -0.020 0.000 1.424 16 G CA -0.805 44.284 45.100 -0.020 0.000 0.786 16 G HN 0.530 nan 8.290 nan 0.000 0.485 17 I N 0.797 121.340 120.570 -0.044 0.000 2.512 17 I HA 0.415 4.586 4.170 0.001 0.000 0.287 17 I C -1.024 175.015 176.117 -0.130 0.000 1.069 17 I CA -0.744 60.517 61.300 -0.066 0.000 1.056 17 I CB 2.115 40.072 38.000 -0.072 0.000 1.229 17 I HN 0.145 nan 8.210 nan 0.000 0.429 18 I N 5.641 126.131 120.570 -0.133 0.000 2.436 18 I HA 0.389 4.560 4.170 0.001 0.000 0.289 18 I C -0.480 175.393 176.117 -0.407 0.000 1.010 18 I CA -0.639 60.497 61.300 -0.274 0.000 1.098 18 I CB 1.701 39.631 38.000 -0.115 0.000 1.266 18 I HN 0.544 nan 8.210 nan 0.000 0.434 19 N N 5.836 124.061 118.700 -0.791 0.000 2.456 19 N HA 0.595 5.336 4.740 0.001 0.000 0.296 19 N C -1.271 173.708 175.510 -0.884 0.000 1.102 19 N CA -0.306 52.222 53.050 -0.869 0.000 0.924 19 N CB 2.225 39.770 38.487 -1.569 0.000 1.186 19 N HN 0.221 nan 8.380 nan 0.000 0.492 20 F N 0.209 120.017 119.950 -0.238 0.000 2.540 20 F HA 0.367 4.894 4.527 0.001 0.000 0.317 20 F C 0.376 176.271 175.800 0.159 0.000 1.104 20 F CA -0.715 57.300 58.000 0.026 0.000 0.913 20 F CB 2.061 41.073 39.000 0.020 0.000 1.170 20 F HN 0.327 nan 8.300 nan 0.000 0.450 21 E N 2.318 122.786 120.200 0.446 0.000 2.290 21 E HA 0.296 4.647 4.350 0.001 0.000 0.274 21 E C -1.738 175.007 176.600 0.241 0.000 0.889 21 E CA -0.704 55.904 56.400 0.345 0.000 0.760 21 E CB 1.986 31.925 29.700 0.398 0.000 1.206 21 E HN 0.713 nan 8.360 nan 0.000 0.419 22 Q N 4.224 124.128 119.800 0.174 0.000 2.320 22 Q HA 0.262 4.603 4.340 0.001 0.000 0.268 22 Q C 0.013 176.067 176.000 0.090 0.000 1.023 22 Q CA -0.364 55.515 55.803 0.126 0.000 0.744 22 Q CB 1.190 29.997 28.738 0.116 0.000 1.246 22 Q HN 0.537 nan 8.270 nan 0.000 0.462 23 K N 1.606 122.049 120.400 0.072 0.000 2.097 23 K HA -0.107 4.214 4.320 0.001 0.000 0.206 23 K C 0.193 176.818 176.600 0.042 0.000 1.049 23 K CA 1.346 57.663 56.287 0.050 0.000 0.933 23 K CB 0.306 32.827 32.500 0.035 0.000 0.717 23 K HN 0.651 nan 8.250 nan 0.000 0.442 24 E N -0.654 119.571 120.200 0.042 0.000 2.433 24 E HA 0.188 4.539 4.350 0.001 0.000 0.278 24 E C -1.248 175.373 176.600 0.035 0.000 0.976 24 E CA -0.812 55.608 56.400 0.033 0.000 0.793 24 E CB 1.395 31.110 29.700 0.025 0.000 1.311 24 E HN -0.183 nan 8.360 nan 0.000 0.460 25 S N 1.311 117.027 115.700 0.028 0.000 2.593 25 S HA -0.074 4.397 4.470 0.001 0.000 0.300 25 S C 0.733 175.346 174.600 0.022 0.000 1.267 25 S CA 0.745 58.960 58.200 0.024 0.000 1.065 25 S CB -0.593 62.617 63.200 0.016 0.000 0.807 25 S HN 0.729 nan 8.310 nan 0.000 0.499 26 N N 1.549 120.264 118.700 0.025 0.000 2.690 26 N HA -0.157 4.584 4.740 0.001 0.000 0.249 26 N C 0.429 175.957 175.510 0.030 0.000 1.125 26 N CA 1.074 54.136 53.050 0.021 0.000 0.794 26 N CB -1.352 37.133 38.487 -0.004 0.000 1.152 26 N HN 0.784 nan 8.380 nan 0.000 0.571 27 G N 0.667 109.491 108.800 0.039 0.000 2.621 27 G HA2 0.408 4.368 3.960 0.001 0.000 0.271 27 G HA3 0.408 4.368 3.960 0.001 0.000 0.271 27 G C -2.315 172.621 174.900 0.060 0.000 1.236 27 G CA -0.583 44.543 45.100 0.043 0.000 0.958 27 G HN 0.008 nan 8.290 nan 0.000 0.512 28 P HA 0.120 nan 4.420 nan 0.000 0.266 28 P C -0.399 176.962 177.300 0.102 0.000 1.195 28 P CA -0.101 63.045 63.100 0.077 0.000 0.768 28 P CB 1.047 32.783 31.700 0.061 0.000 0.838 29 V N 3.972 123.967 119.914 0.135 0.000 2.370 29 V HA 0.210 4.331 4.120 0.001 0.000 0.279 29 V C 0.832 177.042 176.094 0.194 0.000 1.029 29 V CA -0.533 61.879 62.300 0.186 0.000 0.870 29 V CB 0.778 32.743 31.823 0.236 0.000 0.984 29 V HN 0.498 nan 8.190 nan 0.000 0.451 30 K N 4.573 125.097 120.400 0.206 0.000 2.312 30 K HA 0.528 4.849 4.320 0.001 0.000 0.287 30 K C -0.803 175.994 176.600 0.328 0.000 1.062 30 K CA -0.314 56.104 56.287 0.218 0.000 0.934 30 K CB 1.425 34.006 32.500 0.135 0.000 1.027 30 K HN 0.565 nan 8.250 nan 0.000 0.478 31 V N 6.561 126.612 119.914 0.227 0.000 2.409 31 V HA 0.778 4.899 4.120 0.001 0.000 0.291 31 V C -1.757 174.429 176.094 0.153 0.000 1.020 31 V CA -0.344 61.969 62.300 0.021 0.000 0.848 31 V CB 0.276 31.974 31.823 -0.207 0.000 0.990 31 V HN 0.939 nan 8.190 nan 0.000 0.430 32 W N 5.225 126.398 121.300 -0.212 0.000 3.213 32 W HA 0.968 5.628 4.660 0.001 0.000 0.318 32 W C -0.409 176.027 176.519 -0.138 0.000 1.248 32 W CA -0.076 57.183 57.345 -0.144 0.000 1.187 32 W CB 0.884 30.289 29.460 -0.091 0.000 1.403 32 W HN 1.189 nan 8.180 nan 0.000 0.556 33 G N 0.566 109.275 108.800 -0.152 0.000 2.441 33 G HA2 0.444 4.405 3.960 0.001 0.000 0.222 33 G HA3 0.444 4.405 3.960 0.001 0.000 0.222 33 G C -1.453 173.396 174.900 -0.086 0.000 1.254 33 G CA -0.185 44.781 45.100 -0.223 0.000 0.959 33 G HN 1.220 nan 8.290 nan 0.000 0.474 34 S N -0.747 114.896 115.700 -0.095 0.000 2.566 34 S HA 0.704 5.175 4.470 0.001 0.000 0.273 34 S C -1.325 173.236 174.600 -0.065 0.000 1.157 34 S CA -0.616 57.547 58.200 -0.063 0.000 0.938 34 S CB 0.854 64.034 63.200 -0.034 0.000 1.087 34 S HN 0.770 nan 8.310 nan 0.000 0.474 35 I N 5.037 125.566 120.570 -0.068 0.000 2.465 35 I HA 0.503 4.674 4.170 0.001 0.000 0.291 35 I C -0.120 175.963 176.117 -0.057 0.000 1.014 35 I CA -0.774 60.491 61.300 -0.059 0.000 1.093 35 I CB 2.044 40.003 38.000 -0.067 0.000 1.267 35 I HN 0.603 nan 8.210 nan 0.000 0.431 36 K N 3.277 123.648 120.400 -0.048 0.000 2.306 36 K HA 0.826 5.147 4.320 0.001 0.000 0.236 36 K C 0.549 177.119 176.600 -0.050 0.000 1.013 36 K CA -0.374 55.888 56.287 -0.042 0.000 0.857 36 K CB 1.938 34.422 32.500 -0.028 0.000 1.214 36 K HN 0.753 nan 8.250 nan 0.000 0.449 37 G N -0.176 108.599 108.800 -0.042 0.000 2.141 37 G HA2 -0.166 3.795 3.960 0.001 0.000 0.242 37 G HA3 -0.166 3.795 3.960 0.001 0.000 0.242 37 G C -0.604 174.261 174.900 -0.058 0.000 0.982 37 G CA -0.052 45.025 45.100 -0.040 0.000 0.662 37 G HN 0.283 nan 8.290 nan 0.000 0.527 38 L N 1.993 123.167 121.223 -0.081 0.000 2.357 38 L HA 0.639 4.980 4.340 0.001 0.000 0.273 38 L C 1.528 178.404 176.870 0.011 0.000 1.080 38 L CA -0.161 54.597 54.840 -0.136 0.000 0.803 38 L CB 1.051 42.956 42.059 -0.257 0.000 1.174 38 L HN 0.412 nan 8.230 nan 0.000 0.443 39 T N -0.452 114.171 114.554 0.114 0.000 2.926 39 T HA 0.119 4.470 4.350 0.001 0.000 0.307 39 T C 0.289 175.130 174.700 0.234 0.000 1.059 39 T CA -0.701 61.503 62.100 0.173 0.000 1.122 39 T CB 0.315 69.286 68.868 0.173 0.000 0.972 39 T HN 0.600 nan 8.240 nan 0.000 0.545 40 E N 1.142 121.412 120.200 0.116 0.000 2.502 40 E HA 0.368 4.719 4.350 0.001 0.000 0.261 40 E C 0.857 177.492 176.600 0.058 0.000 0.974 40 E CA 0.810 57.259 56.400 0.082 0.000 0.936 40 E CB -0.520 29.204 29.700 0.041 0.000 0.926 40 E HN 1.125 nan 8.360 nan 0.000 0.459 41 G N 2.441 111.266 108.800 0.042 0.000 2.384 41 G HA2 -0.154 3.807 3.960 0.001 0.000 0.204 41 G HA3 -0.154 3.807 3.960 0.001 0.000 0.204 41 G C -1.469 173.388 174.900 -0.071 0.000 1.237 41 G CA -0.518 44.564 45.100 -0.030 0.000 1.060 41 G HN 0.483 nan 8.290 nan 0.000 0.514 42 L N 2.065 123.184 121.223 -0.175 0.000 2.326 42 L HA 0.627 4.968 4.340 0.001 0.000 0.278 42 L C 0.172 176.827 176.870 -0.358 0.000 1.092 42 L CA -0.412 54.337 54.840 -0.152 0.000 0.810 42 L CB 0.741 42.746 42.059 -0.089 0.000 1.153 42 L HN 0.624 nan 8.230 nan 0.000 0.439 43 H N 2.176 121.276 119.070 0.050 0.000 2.782 43 H HA 0.332 4.889 4.556 0.001 0.000 0.347 43 H C 0.153 175.567 175.328 0.144 0.000 1.038 43 H CA -0.731 55.374 56.048 0.094 0.000 1.255 43 H CB 1.792 31.608 29.762 0.090 0.000 1.623 43 H HN 0.739 nan 8.280 nan 0.000 0.525 44 G N 1.780 110.737 108.800 0.260 0.000 2.391 44 G HA2 0.149 4.110 3.960 0.001 0.000 0.234 44 G HA3 0.149 4.110 3.960 0.001 0.000 0.234 44 G C -0.901 174.229 174.900 0.383 0.000 1.284 44 G CA 0.282 45.518 45.100 0.227 0.000 0.873 44 G HN 0.405 nan 8.290 nan 0.000 0.549 45 F N 4.389 124.409 119.950 0.116 0.000 2.730 45 F HA 0.578 5.105 4.527 0.001 0.000 0.335 45 F C -0.170 175.671 175.800 0.068 0.000 1.212 45 F CA -1.066 57.000 58.000 0.109 0.000 1.016 45 F CB 1.246 40.299 39.000 0.087 0.000 1.290 45 F HN 0.709 nan 8.300 nan 0.000 0.495 46 R N 4.201 124.518 120.500 -0.304 0.000 2.716 46 R HA 0.683 5.024 4.340 0.001 0.000 0.271 46 R C -2.407 173.723 176.300 -0.282 0.000 1.028 46 R CA -0.826 55.107 56.100 -0.277 0.000 0.883 46 R CB 1.069 31.178 30.300 -0.318 0.000 1.250 46 R HN 0.289 nan 8.270 nan 0.000 0.465 47 V N 2.206 122.013 119.914 -0.179 0.000 2.383 47 V HA 0.310 4.431 4.120 0.001 0.000 0.275 47 V C 0.346 176.403 176.094 -0.060 0.000 1.036 47 V CA -0.600 61.631 62.300 -0.114 0.000 0.889 47 V CB 1.225 33.018 31.823 -0.051 0.000 0.985 47 V HN 0.587 nan 8.190 nan 0.000 0.459 48 Q N 2.135 121.894 119.800 -0.069 0.000 2.260 48 Q HA 0.262 4.603 4.340 0.001 0.000 0.242 48 Q C 1.102 177.021 176.000 -0.134 0.000 0.932 48 Q CA -0.416 55.367 55.803 -0.032 0.000 0.891 48 Q CB 1.741 30.483 28.738 0.007 0.000 1.222 48 Q HN 0.803 nan 8.270 nan 0.000 0.453 49 E N 1.240 121.308 120.200 -0.219 0.000 2.077 49 E HA -0.128 4.223 4.350 0.001 0.000 0.193 49 E C -0.528 175.683 176.600 -0.648 0.000 0.989 49 E CA 0.985 57.072 56.400 -0.522 0.000 0.800 49 E CB 0.267 29.467 29.700 -0.833 0.000 0.746 49 E HN 0.352 nan 8.360 nan 0.000 0.452 50 F N -0.774 119.132 119.950 -0.073 0.000 2.450 50 F HA 0.423 4.951 4.527 0.001 0.000 0.332 50 F C 0.999 176.746 175.800 -0.090 0.000 1.093 50 F CA -0.735 57.215 58.000 -0.082 0.000 1.003 50 F CB 1.745 40.718 39.000 -0.046 0.000 1.151 50 F HN -0.139 nan 8.300 nan 0.000 0.474 51 G N 1.026 109.880 108.800 0.089 0.000 3.574 51 G HA2 0.073 4.033 3.960 0.001 0.000 0.262 51 G HA3 0.073 4.033 3.960 0.001 0.000 0.262 51 G C -0.724 174.194 174.900 0.030 0.000 1.231 51 G CA -0.131 44.977 45.100 0.014 0.000 1.608 51 G HN 0.496 nan 8.290 nan 0.000 0.628 52 D N 0.515 120.954 120.400 0.064 0.000 2.441 52 D HA 0.176 4.816 4.640 0.001 0.000 0.231 52 D C 0.062 176.374 176.300 0.020 0.000 1.073 52 D CA -0.607 53.410 54.000 0.029 0.000 0.850 52 D CB 0.770 41.580 40.800 0.015 0.000 1.062 52 D HN -0.010 nan 8.370 nan 0.000 0.524 53 N N 1.784 120.486 118.700 0.002 0.000 2.321 53 N HA -0.001 4.740 4.740 0.001 0.000 0.242 53 N C 1.409 176.915 175.510 -0.007 0.000 1.141 53 N CA 0.060 53.109 53.050 -0.002 0.000 0.864 53 N CB 0.710 39.193 38.487 -0.007 0.000 1.100 53 N HN 0.473 nan 8.380 nan 0.000 0.510 54 T N -2.712 111.836 114.554 -0.010 0.000 2.867 54 T HA -0.012 4.339 4.350 0.001 0.000 0.268 54 T C 1.202 175.895 174.700 -0.012 0.000 1.057 54 T CA 0.808 62.900 62.100 -0.015 0.000 1.136 54 T CB 0.040 68.894 68.868 -0.023 0.000 0.874 54 T HN 0.112 nan 8.240 nan 0.000 0.466 55 A N 0.747 123.562 122.820 -0.009 0.000 3.106 55 A HA 0.744 5.064 4.320 0.001 0.000 0.306 55 A C 1.261 178.843 177.584 -0.004 0.000 1.192 55 A CA -0.006 52.028 52.037 -0.006 0.000 0.994 55 A CB -0.978 18.019 19.000 -0.005 0.000 1.107 55 A HN 1.137 nan 8.150 nan 0.000 0.585 56 G N -0.593 108.204 108.800 -0.006 0.000 2.547 56 G HA2 -0.343 3.618 3.960 0.001 0.000 0.271 56 G HA3 -0.343 3.618 3.960 0.001 0.000 0.271 56 G C 1.027 175.924 174.900 -0.005 0.000 1.209 56 G CA 0.177 45.273 45.100 -0.007 0.000 0.959 56 G HN 0.857 nan 8.290 nan 0.000 0.563 57 c N 1.341 119.935 118.600 -0.010 0.000 2.539 57 c HA 0.241 4.812 4.570 0.001 0.000 0.268 57 c C 3.107 177.202 174.090 0.008 0.000 1.395 57 c CA 1.937 58.259 56.329 -0.011 0.000 1.757 57 c CB -1.578 40.909 42.510 -0.039 0.000 1.851 57 c HN 1.069 nan 8.230 nan 0.000 0.545 58 T N -0.406 114.156 114.554 0.012 0.000 2.962 58 T HA -0.100 4.251 4.350 0.001 0.000 0.270 58 T C 1.523 176.247 174.700 0.040 0.000 1.088 58 T CA 1.693 63.809 62.100 0.026 0.000 1.127 58 T CB -0.437 68.442 68.868 0.018 0.000 0.883 58 T HN 0.587 nan 8.240 nan 0.000 0.493 59 S N 0.852 116.572 115.700 0.035 0.000 2.593 59 S HA 0.541 5.012 4.470 0.001 0.000 0.217 59 S C 2.024 176.679 174.600 0.093 0.000 0.966 59 S CA 0.060 58.285 58.200 0.041 0.000 0.914 59 S CB -0.149 63.057 63.200 0.009 0.000 0.776 59 S HN 0.640 nan 8.310 nan 0.000 0.523 60 A N 1.405 124.290 122.820 0.109 0.000 2.167 60 A HA 0.555 4.876 4.320 0.001 0.000 0.214 60 A C 1.538 179.265 177.584 0.239 0.000 1.151 60 A CA 0.549 52.681 52.037 0.159 0.000 0.735 60 A CB -1.057 17.988 19.000 0.075 0.000 0.802 60 A HN 1.281 nan 8.150 nan 0.000 0.467 61 G N -0.505 108.431 108.800 0.227 0.000 2.584 61 G HA2 -0.143 3.818 3.960 0.001 0.000 0.229 61 G HA3 -0.143 3.818 3.960 0.001 0.000 0.229 61 G C -2.585 172.383 174.900 0.113 0.000 1.320 61 G CA -0.286 44.957 45.100 0.238 0.000 0.891 61 G HN 0.480 nan 8.290 nan 0.000 0.573 62 P HA 0.252 nan 4.420 nan 0.000 0.274 62 P C 0.001 177.330 177.300 0.048 0.000 1.256 62 P CA -0.267 62.832 63.100 -0.002 0.000 0.795 62 P CB 0.125 31.778 31.700 -0.077 0.000 1.038 63 H N -0.463 118.533 119.070 -0.124 0.000 3.064 63 H HA -0.063 4.494 4.556 0.001 0.000 0.329 63 H C 0.178 175.410 175.328 -0.160 0.000 1.020 63 H CA -0.594 55.386 56.048 -0.114 0.000 1.402 63 H CB -0.085 29.628 29.762 -0.082 0.000 1.379 63 H HN 0.301 nan 8.280 nan 0.000 0.594 64 F N 3.884 123.760 119.950 -0.123 0.000 2.546 64 F HA -0.068 4.460 4.527 0.001 0.000 0.388 64 F C 0.273 175.972 175.800 -0.170 0.000 1.051 64 F CA -0.297 57.589 58.000 -0.189 0.000 1.130 64 F CB -0.286 38.607 39.000 -0.178 0.000 1.044 64 F HN 0.480 nan 8.300 nan 0.000 0.553 65 N N 7.932 126.379 118.700 -0.423 0.000 2.687 65 N HA 0.309 5.050 4.740 0.001 0.000 0.275 65 N C -2.133 173.160 175.510 -0.361 0.000 1.789 65 N CA -1.430 51.375 53.050 -0.408 0.000 0.806 65 N CB 0.549 38.822 38.487 -0.356 0.000 1.256 65 N HN 0.249 nan 8.380 nan 0.000 0.500 66 P HA -0.011 nan 4.420 nan 0.000 0.226 66 P C 0.758 177.974 177.300 -0.141 0.000 1.153 66 P CA 0.677 63.610 63.100 -0.278 0.000 0.777 66 P CB 0.580 32.094 31.700 -0.311 0.000 0.794 67 L N -1.000 120.130 121.223 -0.156 0.000 2.607 67 L HA 0.170 4.511 4.340 0.001 0.000 0.228 67 L C 0.322 177.172 176.870 -0.034 0.000 1.123 67 L CA -0.074 54.731 54.840 -0.057 0.000 0.890 67 L CB -0.546 41.495 42.059 -0.030 0.000 1.103 67 L HN -0.178 nan 8.230 nan 0.000 0.468 68 S N 1.023 116.698 115.700 -0.042 0.000 3.711 68 S HA -0.130 4.340 4.470 0.001 0.000 0.374 68 S C 0.348 174.965 174.600 0.028 0.000 0.969 68 S CA 0.440 58.637 58.200 -0.006 0.000 1.198 68 S CB -1.184 62.014 63.200 -0.004 0.000 0.903 68 S HN 0.380 nan 8.310 nan 0.000 0.493 69 R N 0.944 121.484 120.500 0.066 0.000 2.719 69 R HA 0.621 4.961 4.340 0.001 0.000 0.233 69 R C 0.618 176.972 176.300 0.091 0.000 1.257 69 R CA -0.776 55.355 56.100 0.052 0.000 1.109 69 R CB 0.395 30.698 30.300 0.005 0.000 1.447 69 R HN 0.325 nan 8.270 nan 0.000 0.537 70 K N 0.234 120.616 120.400 -0.031 0.000 2.090 70 K HA 0.189 4.509 4.320 0.001 0.000 0.249 70 K C -0.207 176.129 176.600 -0.439 0.000 0.995 70 K CA -0.604 55.626 56.287 -0.096 0.000 0.914 70 K CB 0.584 33.051 32.500 -0.054 0.000 1.057 70 K HN 0.444 nan 8.250 nan 0.000 0.462 71 H N -0.501 118.201 119.070 -0.613 0.000 2.848 71 H HA 0.294 4.850 4.556 0.001 0.000 0.341 71 H C 0.002 175.158 175.328 -0.287 0.000 1.060 71 H CA 1.089 56.740 56.048 -0.662 0.000 1.444 71 H CB 0.528 30.134 29.762 -0.261 0.000 1.446 71 H HN 0.660 nan 8.280 nan 0.000 0.583 72 G N 1.881 110.185 108.800 -0.828 0.000 2.682 72 G HA2 0.474 4.435 3.960 0.001 0.000 0.303 72 G HA3 0.474 4.435 3.960 0.001 0.000 0.303 72 G C -0.417 174.192 174.900 -0.485 0.000 1.341 72 G CA -0.541 44.268 45.100 -0.485 0.000 0.784 72 G HN 0.889 nan 8.290 nan 0.000 0.497 73 G N -0.618 108.048 108.800 -0.224 0.000 2.537 73 G HA2 0.527 4.488 3.960 0.001 0.000 0.273 73 G HA3 0.527 4.488 3.960 0.001 0.000 0.273 73 G C -0.871 173.971 174.900 -0.097 0.000 1.189 73 G CA -0.784 44.240 45.100 -0.127 0.000 0.881 73 G HN 0.346 nan 8.290 nan 0.000 0.535 74 P HA -0.057 nan 4.420 nan 0.000 0.220 74 P C 1.034 178.329 177.300 -0.008 0.000 1.148 74 P CA 1.177 64.271 63.100 -0.010 0.000 0.803 74 P CB 0.326 32.046 31.700 0.033 0.000 0.782 75 K N -0.821 119.572 120.400 -0.012 0.000 2.404 75 K HA 0.068 4.389 4.320 0.001 0.000 0.194 75 K C 0.228 176.816 176.600 -0.019 0.000 1.023 75 K CA -0.006 56.276 56.287 -0.008 0.000 1.094 75 K CB 0.023 32.522 32.500 -0.002 0.000 0.841 75 K HN 0.159 nan 8.250 nan 0.000 0.523 76 D N 0.834 121.211 120.400 -0.038 0.000 2.255 76 D HA -0.033 4.608 4.640 0.001 0.000 0.249 76 D C 0.959 177.233 176.300 -0.043 0.000 1.078 76 D CA 0.040 54.012 54.000 -0.047 0.000 0.896 76 D CB 1.765 42.520 40.800 -0.075 0.000 1.194 76 D HN 0.011 nan 8.370 nan 0.000 0.429 77 E N 1.349 121.528 120.200 -0.034 0.000 2.072 77 E HA -0.166 4.185 4.350 0.001 0.000 0.191 77 E C 0.057 176.632 176.600 -0.041 0.000 0.985 77 E CA 1.138 57.521 56.400 -0.028 0.000 0.801 77 E CB 0.214 29.902 29.700 -0.019 0.000 0.750 77 E HN 0.318 nan 8.360 nan 0.000 0.452 78 E N 1.381 121.547 120.200 -0.056 0.000 1.996 78 E HA 0.155 4.505 4.350 0.001 0.000 0.280 78 E C -0.528 175.993 176.600 -0.133 0.000 1.092 78 E CA -0.102 56.252 56.400 -0.077 0.000 0.862 78 E CB 0.452 30.112 29.700 -0.066 0.000 1.066 78 E HN 0.293 nan 8.360 nan 0.000 0.396 79 R N 1.609 122.021 120.500 -0.145 0.000 2.716 79 R HA 0.408 4.749 4.340 0.001 0.000 0.271 79 R C -0.719 175.486 176.300 -0.159 0.000 1.028 79 R CA -0.862 55.103 56.100 -0.224 0.000 0.883 79 R CB 0.909 31.107 30.300 -0.169 0.000 1.250 79 R HN 0.302 nan 8.270 nan 0.000 0.465 80 H N -0.187 118.835 119.070 -0.079 0.000 2.615 80 H HA 0.098 4.655 4.556 0.001 0.000 0.363 80 H C 1.107 176.346 175.328 -0.148 0.000 1.148 80 H CA -0.601 55.392 56.048 -0.090 0.000 1.401 80 H CB 1.572 31.353 29.762 0.032 0.000 1.461 80 H HN 0.281 nan 8.280 nan 0.000 0.588 81 V N 2.356 122.173 119.914 -0.162 0.000 2.332 81 V HA -0.240 3.881 4.120 0.001 0.000 0.248 81 V C 2.378 178.434 176.094 -0.063 0.000 1.055 81 V CA 2.370 64.509 62.300 -0.269 0.000 1.038 81 V CB -0.817 30.562 31.823 -0.739 0.000 0.651 81 V HN 1.090 nan 8.190 nan 0.000 0.450 82 G N -0.566 108.243 108.800 0.015 0.000 2.625 82 G HA2 -0.128 3.832 3.960 0.001 0.000 0.214 82 G HA3 -0.128 3.832 3.960 0.001 0.000 0.214 82 G C 0.304 175.221 174.900 0.029 0.000 1.132 82 G CA 0.146 45.297 45.100 0.084 0.000 0.782 82 G HN 0.477 nan 8.290 nan 0.000 0.538 83 D N 0.519 120.951 120.400 0.054 0.000 2.359 83 D HA 0.216 4.857 4.640 0.001 0.000 0.250 83 D C 0.956 177.272 176.300 0.027 0.000 1.264 83 D CA 0.060 54.077 54.000 0.028 0.000 0.911 83 D CB 1.164 41.929 40.800 -0.059 0.000 1.056 83 D HN 0.108 nan 8.370 nan 0.000 0.499 84 L N 1.582 122.838 121.223 0.056 0.000 2.818 84 L HA 0.247 4.588 4.340 0.001 0.000 0.243 84 L C 1.558 178.551 176.870 0.206 0.000 1.185 84 L CA -0.280 54.647 54.840 0.144 0.000 0.988 84 L CB -0.167 42.005 42.059 0.189 0.000 1.292 84 L HN 0.567 nan 8.230 nan 0.000 0.519 85 G N 1.016 109.900 108.800 0.141 0.000 2.531 85 G HA2 -0.268 3.693 3.960 0.001 0.000 0.274 85 G HA3 -0.268 3.693 3.960 0.001 0.000 0.274 85 G C -0.166 174.844 174.900 0.183 0.000 1.159 85 G CA -0.298 44.879 45.100 0.129 0.000 0.969 85 G HN 0.308 nan 8.290 nan 0.000 0.554 86 N N -0.034 118.750 118.700 0.140 0.000 2.292 86 N HA 0.640 5.381 4.740 0.001 0.000 0.303 86 N C 0.023 175.559 175.510 0.043 0.000 1.140 86 N CA 0.263 53.386 53.050 0.121 0.000 0.788 86 N CB 2.243 40.771 38.487 0.068 0.000 1.361 86 N HN 1.284 nan 8.380 nan 0.000 0.489 87 V N -1.573 118.339 119.914 -0.004 0.000 2.881 87 V HA 0.757 4.877 4.120 0.001 0.000 0.316 87 V C -0.064 176.030 176.094 0.001 0.000 1.070 87 V CA -0.401 61.832 62.300 -0.111 0.000 0.976 87 V CB 1.682 33.306 31.823 -0.331 0.000 1.038 87 V HN 0.568 nan 8.190 nan 0.000 0.446 88 T N 2.836 117.382 114.554 -0.014 0.000 2.815 88 T HA 0.744 5.095 4.350 0.001 0.000 0.289 88 T C -0.038 174.683 174.700 0.035 0.000 1.000 88 T CA 0.116 62.231 62.100 0.025 0.000 0.958 88 T CB 1.136 70.005 68.868 0.001 0.000 0.944 88 T HN 1.321 nan 8.240 nan 0.000 0.442 89 A N 3.622 126.500 122.820 0.097 0.000 2.320 89 A HA 0.549 4.870 4.320 0.001 0.000 0.287 89 A C 0.284 177.896 177.584 0.047 0.000 1.181 89 A CA -0.618 51.463 52.037 0.073 0.000 0.831 89 A CB 0.194 19.268 19.000 0.124 0.000 1.102 89 A HN 0.713 nan 8.150 nan 0.000 0.513 90 D N 0.936 121.350 120.400 0.023 0.000 2.393 90 D HA 0.054 4.695 4.640 0.001 0.000 0.246 90 D C 1.270 177.582 176.300 0.020 0.000 1.275 90 D CA -0.293 53.717 54.000 0.016 0.000 0.979 90 D CB 0.519 41.324 40.800 0.007 0.000 1.101 90 D HN 0.556 nan 8.370 nan 0.000 0.505 91 K N 0.390 120.799 120.400 0.015 0.000 2.103 91 K HA -0.167 4.154 4.320 0.001 0.000 0.207 91 K C 0.986 177.595 176.600 0.014 0.000 1.048 91 K CA 1.322 57.618 56.287 0.015 0.000 0.930 91 K CB -0.164 32.342 32.500 0.010 0.000 0.716 91 K HN 0.441 nan 8.250 nan 0.000 0.444 92 D N -1.197 119.209 120.400 0.010 0.000 2.378 92 D HA -0.060 4.581 4.640 0.001 0.000 0.222 92 D C 1.084 177.387 176.300 0.006 0.000 0.980 92 D CA 1.076 55.080 54.000 0.007 0.000 0.907 92 D CB -0.269 40.533 40.800 0.003 0.000 0.899 92 D HN 0.361 nan 8.370 nan 0.000 0.527 93 G N -0.797 108.010 108.800 0.012 0.000 2.141 93 G HA2 -0.213 3.747 3.960 0.001 0.000 0.242 93 G HA3 -0.213 3.747 3.960 0.001 0.000 0.242 93 G C -0.057 174.838 174.900 -0.009 0.000 0.982 93 G CA 0.158 45.263 45.100 0.009 0.000 0.662 93 G HN 0.402 nan 8.290 nan 0.000 0.527 94 V N 0.836 120.746 119.914 -0.007 0.000 2.384 94 V HA 0.775 4.896 4.120 0.001 0.000 0.287 94 V C 0.632 176.715 176.094 -0.018 0.000 1.020 94 V CA -0.324 61.965 62.300 -0.018 0.000 0.850 94 V CB 1.552 33.367 31.823 -0.014 0.000 0.987 94 V HN 1.100 nan 8.190 nan 0.000 0.436 95 A N 3.600 126.398 122.820 -0.037 0.000 2.276 95 A HA 0.474 4.795 4.320 0.001 0.000 0.300 95 A C -0.070 177.476 177.584 -0.062 0.000 1.235 95 A CA -0.490 51.516 52.037 -0.051 0.000 0.867 95 A CB 0.048 19.000 19.000 -0.080 0.000 1.137 95 A HN 0.788 nan 8.150 nan 0.000 0.527 96 D N 3.131 123.504 120.400 -0.044 0.000 2.441 96 D HA 0.239 4.879 4.640 0.001 0.000 0.221 96 D C -0.218 176.054 176.300 -0.046 0.000 1.156 96 D CA 0.243 54.225 54.000 -0.030 0.000 0.896 96 D CB 1.216 42.013 40.800 -0.006 0.000 1.028 96 D HN 0.214 nan 8.370 nan 0.000 0.509 97 V N 1.918 121.784 119.914 -0.080 0.000 2.555 97 V HA 0.224 4.345 4.120 0.001 0.000 0.286 97 V C 0.619 176.704 176.094 -0.015 0.000 1.044 97 V CA 0.161 62.379 62.300 -0.137 0.000 1.026 97 V CB 1.384 33.030 31.823 -0.295 0.000 0.981 97 V HN 0.422 nan 8.190 nan 0.000 0.480 98 S N 5.942 121.633 115.700 -0.015 0.000 2.706 98 S HA 0.701 5.172 4.470 0.001 0.000 0.270 98 S C -1.155 173.466 174.600 0.034 0.000 1.163 98 S CA -0.450 57.782 58.200 0.055 0.000 1.042 98 S CB 0.382 63.606 63.200 0.041 0.000 1.079 98 S HN 0.542 nan 8.310 nan 0.000 0.474 99 I N 2.954 123.566 120.570 0.071 0.000 2.769 99 I HA 0.522 4.693 4.170 0.001 0.000 0.298 99 I C -0.538 175.639 176.117 0.100 0.000 1.128 99 I CA -0.588 60.760 61.300 0.080 0.000 1.031 99 I CB 2.390 40.462 38.000 0.119 0.000 1.235 99 I HN 0.542 nan 8.210 nan 0.000 0.423 100 E N 3.629 123.880 120.200 0.085 0.000 2.224 100 E HA 0.435 4.785 4.350 0.001 0.000 0.265 100 E C -1.921 174.734 176.600 0.093 0.000 0.878 100 E CA -0.531 55.923 56.400 0.089 0.000 0.759 100 E CB 2.246 31.980 29.700 0.057 0.000 1.164 100 E HN 0.583 nan 8.360 nan 0.000 0.414 101 D N 1.392 121.860 120.400 0.114 0.000 2.879 101 D HA 0.281 4.922 4.640 0.001 0.000 0.236 101 D C -0.499 175.865 176.300 0.107 0.000 1.171 101 D CA -0.384 53.681 54.000 0.109 0.000 0.868 101 D CB 1.872 42.750 40.800 0.130 0.000 1.598 101 D HN 0.201 nan 8.370 nan 0.000 0.497 102 S N 1.221 116.974 115.700 0.088 0.000 2.539 102 S HA 0.086 4.556 4.470 0.001 0.000 0.221 102 S C 1.361 176.022 174.600 0.101 0.000 0.987 102 S CA -0.255 57.995 58.200 0.084 0.000 0.929 102 S CB 0.596 63.831 63.200 0.059 0.000 0.832 102 S HN 0.392 nan 8.310 nan 0.000 0.492 103 V N 2.371 122.355 119.914 0.116 0.000 2.426 103 V HA 0.174 4.295 4.120 0.001 0.000 0.242 103 V C 1.065 177.297 176.094 0.229 0.000 1.036 103 V CA 0.503 62.901 62.300 0.164 0.000 1.044 103 V CB -0.369 31.514 31.823 0.100 0.000 0.688 103 V HN 0.564 nan 8.190 nan 0.000 0.462 104 I N -0.875 119.792 120.570 0.163 0.000 2.892 104 I HA 0.386 4.556 4.170 0.001 0.000 0.287 104 I C 0.155 176.384 176.117 0.187 0.000 1.205 104 I CA 0.699 62.108 61.300 0.181 0.000 1.409 104 I CB 0.575 38.673 38.000 0.163 0.000 1.367 104 I HN 0.105 nan 8.210 nan 0.000 0.597 105 S N 3.530 119.341 115.700 0.185 0.000 2.627 105 S HA 0.574 5.045 4.470 0.001 0.000 0.283 105 S C 0.179 174.825 174.600 0.078 0.000 1.127 105 S CA -0.949 57.330 58.200 0.133 0.000 0.863 105 S CB 1.698 64.973 63.200 0.126 0.000 1.121 105 S HN 0.714 nan 8.310 nan 0.000 0.479 106 L N 2.269 123.527 121.223 0.058 0.000 2.628 106 L HA 0.318 4.659 4.340 0.001 0.000 0.229 106 L C 0.584 177.460 176.870 0.011 0.000 1.137 106 L CA -0.003 54.844 54.840 0.012 0.000 0.909 106 L CB -0.119 41.958 42.059 0.031 0.000 1.137 106 L HN 0.675 nan 8.230 nan 0.000 0.470 107 S N -1.725 113.994 115.700 0.032 0.000 2.656 107 S HA 0.804 5.275 4.470 0.001 0.000 0.273 107 S C -0.000 174.626 174.600 0.043 0.000 1.168 107 S CA -0.062 58.154 58.200 0.027 0.000 0.817 107 S CB 1.976 65.189 63.200 0.022 0.000 1.146 107 S HN 0.308 nan 8.310 nan 0.000 0.475 108 G N 1.413 110.234 108.800 0.035 0.000 2.562 108 G HA2 -0.204 3.756 3.960 0.001 0.000 0.250 108 G HA3 -0.204 3.756 3.960 0.001 0.000 0.250 108 G C 0.000 174.947 174.900 0.077 0.000 1.269 108 G CA 0.569 45.692 45.100 0.039 0.000 0.919 108 G HN 0.802 nan 8.290 nan 0.000 0.574 109 D N -0.244 120.205 120.400 0.082 0.000 2.183 109 D HA -0.010 4.630 4.640 0.001 0.000 0.203 109 D C 1.671 178.189 176.300 0.362 0.000 0.969 109 D CA 1.418 55.516 54.000 0.164 0.000 0.842 109 D CB -0.193 40.672 40.800 0.108 0.000 0.957 109 D HN 0.640 nan 8.370 nan 0.000 0.484 110 H N -0.579 118.570 119.070 0.132 0.000 2.538 110 H HA 0.159 4.716 4.556 0.001 0.000 0.286 110 H C 0.373 175.855 175.328 0.256 0.000 1.035 110 H CA -0.778 55.398 56.048 0.212 0.000 1.169 110 H CB 0.290 30.112 29.762 0.100 0.000 1.417 110 H HN 0.023 nan 8.280 nan 0.000 0.567 111 C N 2.311 121.760 119.300 0.247 0.000 2.634 111 C HA 0.024 4.485 4.460 0.001 0.000 0.418 111 C C 1.984 176.922 174.990 -0.086 0.000 1.373 111 C CA -0.163 58.896 59.018 0.068 0.000 1.756 111 C CB -1.319 26.431 27.740 0.016 0.000 2.589 111 C HN 0.691 nan 8.230 nan 0.000 0.602 112 I N 4.138 124.618 120.570 -0.150 0.000 4.018 112 I HA 0.394 4.564 4.170 0.001 0.000 0.337 112 I C 0.349 176.266 176.117 -0.332 0.000 1.327 112 I CA -0.201 60.913 61.300 -0.310 0.000 1.100 112 I CB -0.294 37.561 38.000 -0.241 0.000 1.025 112 I HN 0.465 nan 8.210 nan 0.000 0.396 113 I N 3.545 123.962 120.570 -0.255 0.000 2.598 113 I HA 0.214 4.385 4.170 0.001 0.000 0.284 113 I C 1.471 177.473 176.117 -0.192 0.000 1.140 113 I CA 1.353 62.521 61.300 -0.220 0.000 1.420 113 I CB 0.656 38.566 38.000 -0.149 0.000 1.387 113 I HN 0.544 nan 8.210 nan 0.000 0.553 114 G N 4.928 113.625 108.800 -0.172 0.000 2.157 114 G HA2 -0.227 3.733 3.960 0.001 0.000 0.248 114 G HA3 -0.227 3.733 3.960 0.001 0.000 0.248 114 G C 0.374 175.184 174.900 -0.149 0.000 0.979 114 G CA -0.306 44.716 45.100 -0.131 0.000 0.650 114 G HN 0.587 nan 8.290 nan 0.000 0.529 115 R N -0.584 119.785 120.500 -0.218 0.000 2.843 115 R HA 0.703 5.043 4.340 0.001 0.000 0.232 115 R C -0.506 175.690 176.300 -0.173 0.000 1.305 115 R CA -0.389 55.569 56.100 -0.237 0.000 1.096 115 R CB 0.736 30.789 30.300 -0.412 0.000 1.455 115 R HN 0.107 nan 8.270 nan 0.000 0.520 116 T N 1.709 116.177 114.554 -0.144 0.000 2.771 116 T HA 0.319 4.670 4.350 0.001 0.000 0.281 116 T C -0.854 173.782 174.700 -0.106 0.000 0.982 116 T CA -0.551 61.493 62.100 -0.093 0.000 0.978 116 T CB 0.968 69.809 68.868 -0.045 0.000 0.930 116 T HN 0.144 nan 8.240 nan 0.000 0.447 117 L N 4.935 126.104 121.223 -0.089 0.000 2.307 117 L HA 0.833 5.174 4.340 0.001 0.000 0.282 117 L C -0.656 176.160 176.870 -0.090 0.000 1.051 117 L CA -0.370 54.401 54.840 -0.115 0.000 0.804 117 L CB 1.333 43.369 42.059 -0.039 0.000 1.197 117 L HN 0.460 nan 8.230 nan 0.000 0.431 118 V N 5.624 125.464 119.914 -0.123 0.000 2.971 118 V HA 0.688 4.809 4.120 0.001 0.000 0.309 118 V C -1.584 174.537 176.094 0.045 0.000 1.130 118 V CA -0.547 61.725 62.300 -0.048 0.000 0.964 118 V CB 2.485 34.278 31.823 -0.051 0.000 1.029 118 V HN 0.642 nan 8.190 nan 0.000 0.427 119 V N 6.073 126.033 119.914 0.078 0.000 2.604 119 V HA 0.692 4.812 4.120 0.001 0.000 0.305 119 V C -0.656 175.482 176.094 0.073 0.000 1.043 119 V CA -0.274 62.153 62.300 0.210 0.000 0.888 119 V CB 1.867 33.829 31.823 0.232 0.000 0.995 119 V HN 1.024 nan 8.190 nan 0.000 0.429 120 H N 3.127 122.294 119.070 0.161 0.000 2.651 120 H HA 0.342 4.899 4.556 0.001 0.000 0.353 120 H C 0.542 176.021 175.328 0.251 0.000 1.178 120 H CA -0.139 56.004 56.048 0.157 0.000 1.224 120 H CB 2.275 32.124 29.762 0.145 0.000 1.702 120 H HN 0.839 nan 8.280 nan 0.000 0.550 121 E N 1.231 121.627 120.200 0.326 0.000 2.058 121 E HA -0.128 4.223 4.350 0.001 0.000 0.194 121 E C -0.267 176.519 176.600 0.310 0.000 0.997 121 E CA 1.387 57.961 56.400 0.289 0.000 0.801 121 E CB 0.372 30.178 29.700 0.177 0.000 0.746 121 E HN 0.411 nan 8.360 nan 0.000 0.450 122 K N -0.973 119.546 120.400 0.198 0.000 2.346 122 K HA 0.540 4.861 4.320 0.001 0.000 0.238 122 K C -0.936 175.668 176.600 0.007 0.000 1.039 122 K CA -0.589 55.716 56.287 0.029 0.000 0.861 122 K CB 1.632 34.152 32.500 0.034 0.000 1.278 122 K HN 0.037 nan 8.250 nan 0.000 0.460 123 A N 1.395 124.180 122.820 -0.057 0.000 2.511 123 A HA -0.025 4.296 4.320 0.001 0.000 0.242 123 A C -0.157 177.436 177.584 0.016 0.000 1.069 123 A CA 0.145 52.169 52.037 -0.022 0.000 0.763 123 A CB -0.112 18.867 19.000 -0.035 0.000 1.001 123 A HN 0.644 nan 8.150 nan 0.000 0.498 124 D N 1.872 122.300 120.400 0.046 0.000 2.382 124 D HA 0.042 4.683 4.640 0.001 0.000 0.259 124 D C 0.506 176.852 176.300 0.076 0.000 1.224 124 D CA 0.105 54.148 54.000 0.071 0.000 0.894 124 D CB 0.717 41.600 40.800 0.140 0.000 1.127 124 D HN 0.558 nan 8.370 nan 0.000 0.487 125 D N 3.837 124.276 120.400 0.064 0.000 2.352 125 D HA -0.089 4.552 4.640 0.001 0.000 0.232 125 D C 1.251 177.599 176.300 0.081 0.000 1.055 125 D CA -0.095 53.937 54.000 0.054 0.000 0.891 125 D CB -0.561 40.257 40.800 0.029 0.000 0.897 125 D HN 0.584 nan 8.370 nan 0.000 0.529 126 L N -1.586 119.728 121.223 0.153 0.000 4.001 126 L HA -0.234 4.107 4.340 0.001 0.000 0.413 126 L C 1.326 178.254 176.870 0.096 0.000 1.185 126 L CA 0.238 55.141 54.840 0.105 0.000 0.963 126 L CB -2.272 39.799 42.059 0.020 0.000 1.976 126 L HN 0.426 nan 8.230 nan 0.000 0.939 127 G N -0.634 108.279 108.800 0.188 0.000 2.157 127 G HA2 -0.302 3.659 3.960 0.001 0.000 0.248 127 G HA3 -0.302 3.659 3.960 0.001 0.000 0.248 127 G C 0.546 175.476 174.900 0.050 0.000 0.979 127 G CA 0.519 45.695 45.100 0.128 0.000 0.650 127 G HN 0.505 nan 8.290 nan 0.000 0.529 128 K N 0.214 120.638 120.400 0.040 0.000 2.437 128 K HA 0.358 4.678 4.320 0.001 0.000 0.205 128 K C 2.123 178.732 176.600 0.014 0.000 1.026 128 K CA 0.349 56.648 56.287 0.019 0.000 1.153 128 K CB 0.546 33.054 32.500 0.014 0.000 0.863 128 K HN 0.266 nan 8.250 nan 0.000 0.502 129 G N 0.541 109.350 108.800 0.015 0.000 2.623 129 G HA2 0.016 3.977 3.960 0.001 0.000 0.214 129 G HA3 0.016 3.977 3.960 0.001 0.000 0.214 129 G C 0.964 175.866 174.900 0.004 0.000 1.138 129 G CA 0.354 45.458 45.100 0.007 0.000 0.794 129 G HN 0.372 nan 8.290 nan 0.000 0.535 130 G N 0.043 108.845 108.800 0.004 0.000 2.221 130 G HA2 -0.220 3.741 3.960 0.001 0.000 0.265 130 G HA3 -0.220 3.741 3.960 0.001 0.000 0.265 130 G C -0.007 174.893 174.900 -0.000 0.000 1.041 130 G CA 0.592 45.693 45.100 0.002 0.000 0.807 130 G HN 1.150 nan 8.290 nan 0.000 0.502 131 N N -2.098 116.600 118.700 -0.002 0.000 2.647 131 N HA 0.506 5.246 4.740 0.001 0.000 0.266 131 N C 0.555 176.060 175.510 -0.008 0.000 1.373 131 N CA -0.371 52.676 53.050 -0.005 0.000 0.807 131 N CB 0.664 39.148 38.487 -0.005 0.000 1.513 131 N HN 0.004 nan 8.380 nan 0.000 0.505 132 E N -0.611 119.583 120.200 -0.010 0.000 2.106 132 E HA -0.225 4.126 4.350 0.001 0.000 0.192 132 E C 0.716 177.301 176.600 -0.025 0.000 0.984 132 E CA 1.094 57.486 56.400 -0.013 0.000 0.806 132 E CB 0.137 29.831 29.700 -0.011 0.000 0.750 132 E HN 0.657 nan 8.360 nan 0.000 0.458 133 E N 0.314 120.496 120.200 -0.029 0.000 2.106 133 E HA -0.141 4.210 4.350 0.001 0.000 0.192 133 E C 1.936 178.489 176.600 -0.078 0.000 0.984 133 E CA 1.217 57.587 56.400 -0.050 0.000 0.806 133 E CB -0.378 29.299 29.700 -0.037 0.000 0.750 133 E HN 0.093 nan 8.360 nan 0.000 0.458 134 S N -1.099 114.571 115.700 -0.051 0.000 2.359 134 S HA -0.193 4.278 4.470 0.001 0.000 0.224 134 S C 1.945 176.529 174.600 -0.027 0.000 1.035 134 S CA 2.080 60.255 58.200 -0.041 0.000 1.018 134 S CB -0.706 62.491 63.200 -0.005 0.000 0.876 134 S HN 0.467 nan 8.310 nan 0.000 0.448 135 T N 1.635 116.182 114.554 -0.012 0.000 2.759 135 T HA -0.078 4.273 4.350 0.001 0.000 0.269 135 T C 1.812 176.517 174.700 0.009 0.000 1.042 135 T CA 1.596 63.702 62.100 0.009 0.000 1.140 135 T CB -0.229 68.641 68.868 0.002 0.000 0.864 135 T HN 0.473 nan 8.240 nan 0.000 0.455 136 K N 0.419 120.792 120.400 -0.044 0.000 2.067 136 K HA 0.020 4.341 4.320 0.001 0.000 0.203 136 K C 2.343 178.828 176.600 -0.192 0.000 1.048 136 K CA 1.508 57.758 56.287 -0.062 0.000 0.954 136 K CB 0.154 32.603 32.500 -0.085 0.000 0.737 136 K HN 0.464 nan 8.250 nan 0.000 0.444 137 T N -4.985 109.334 114.554 -0.392 0.000 3.130 137 T HA 0.248 4.599 4.350 0.001 0.000 0.288 137 T C 1.139 175.327 174.700 -0.854 0.000 0.936 137 T CA 0.281 61.992 62.100 -0.649 0.000 0.897 137 T CB 1.092 69.740 68.868 -0.366 0.000 1.178 137 T HN 0.274 nan 8.240 nan 0.000 0.543 138 G N 2.658 111.047 108.800 -0.686 0.000 2.159 138 G HA2 -0.356 3.605 3.960 0.001 0.000 0.256 138 G HA3 -0.356 3.605 3.960 0.001 0.000 0.256 138 G C 0.257 175.080 174.900 -0.128 0.000 0.977 138 G CA 0.377 45.311 45.100 -0.278 0.000 0.652 138 G HN 1.064 nan 8.290 nan 0.000 0.531 139 N N -1.601 117.014 118.700 -0.142 0.000 2.756 139 N HA -0.183 4.558 4.740 0.001 0.000 0.248 139 N C 1.020 176.503 175.510 -0.045 0.000 1.062 139 N CA 0.943 53.951 53.050 -0.069 0.000 0.696 139 N CB -1.165 37.299 38.487 -0.038 0.000 0.946 139 N HN 1.595 nan 8.380 nan 0.000 0.548 140 A N 0.547 123.315 122.820 -0.086 0.000 2.370 140 A HA 0.515 4.836 4.320 0.001 0.000 0.238 140 A C 1.444 179.090 177.584 0.104 0.000 1.289 140 A CA 1.273 53.281 52.037 -0.048 0.000 0.885 140 A CB -0.180 18.700 19.000 -0.199 0.000 0.961 140 A HN 1.195 nan 8.150 nan 0.000 0.499 141 G N -0.289 108.577 108.800 0.109 0.000 2.569 141 G HA2 -0.193 3.768 3.960 0.001 0.000 0.259 141 G HA3 -0.193 3.768 3.960 0.001 0.000 0.259 141 G C 0.249 175.308 174.900 0.265 0.000 1.263 141 G CA -0.179 45.013 45.100 0.153 0.000 0.928 141 G HN 0.874 nan 8.290 nan 0.000 0.572 142 S N 0.783 116.587 115.700 0.174 0.000 2.568 142 S HA 0.341 4.812 4.470 0.001 0.000 0.282 142 S C 1.016 175.618 174.600 0.004 0.000 1.338 142 S CA -0.080 58.182 58.200 0.103 0.000 1.045 142 S CB 0.413 63.646 63.200 0.054 0.000 0.873 142 S HN 0.639 nan 8.310 nan 0.000 0.516 143 R N 2.148 122.551 120.500 -0.162 0.000 2.401 143 R HA 0.177 4.517 4.340 0.001 0.000 0.299 143 R C 0.578 176.778 176.300 -0.168 0.000 1.064 143 R CA -0.107 55.767 56.100 -0.377 0.000 1.000 143 R CB 0.169 30.303 30.300 -0.277 0.000 0.973 143 R HN 0.613 nan 8.270 nan 0.000 0.438 144 L N 1.453 122.587 121.223 -0.148 0.000 2.425 144 L HA 0.314 4.654 4.340 0.001 0.000 0.215 144 L C 0.650 177.483 176.870 -0.061 0.000 1.065 144 L CA 0.240 55.038 54.840 -0.071 0.000 0.842 144 L CB 0.304 42.332 42.059 -0.052 0.000 1.033 144 L HN 0.672 nan 8.230 nan 0.000 0.474 145 A N -0.677 122.104 122.820 -0.066 0.000 2.604 145 A HA 0.632 4.953 4.320 0.001 0.000 0.295 145 A C -1.199 176.363 177.584 -0.037 0.000 1.067 145 A CA -0.574 51.439 52.037 -0.040 0.000 0.683 145 A CB 1.231 20.217 19.000 -0.023 0.000 1.281 145 A HN 0.230 nan 8.150 nan 0.000 0.407 146 c N -0.794 117.791 118.600 -0.026 0.000 3.318 146 c HA 1.073 5.643 4.570 0.001 0.000 0.322 146 c C 0.139 174.222 174.090 -0.011 0.000 1.398 146 c CA -0.024 56.292 56.329 -0.022 0.000 1.339 146 c CB 1.224 43.714 42.510 -0.034 0.000 1.668 146 c HN 2.508 nan 8.230 nan 0.000 0.462 147 G N -0.250 108.543 108.800 -0.011 0.000 2.576 147 G HA2 0.618 4.578 3.960 0.001 0.000 0.290 147 G HA3 0.618 4.578 3.960 0.001 0.000 0.290 147 G C -1.718 173.168 174.900 -0.024 0.000 1.442 147 G CA -0.456 44.637 45.100 -0.011 0.000 0.792 147 G HN 1.278 nan 8.290 nan 0.000 0.491 148 V N 0.872 120.768 119.914 -0.030 0.000 2.546 148 V HA 0.339 4.460 4.120 0.001 0.000 0.284 148 V C 0.458 176.513 176.094 -0.065 0.000 1.050 148 V CA -0.358 61.911 62.300 -0.052 0.000 0.981 148 V CB 1.345 33.142 31.823 -0.045 0.000 0.990 148 V HN 0.528 nan 8.190 nan 0.000 0.474 149 I N 4.153 124.651 120.570 -0.120 0.000 2.337 149 I HA 0.442 4.613 4.170 0.001 0.000 0.291 149 I C 0.944 176.972 176.117 -0.148 0.000 1.046 149 I CA 0.452 61.647 61.300 -0.175 0.000 1.324 149 I CB 0.695 38.470 38.000 -0.374 0.000 1.409 149 I HN 0.737 nan 8.210 nan 0.000 0.494 150 G N 6.460 115.204 108.800 -0.094 0.000 2.454 150 G HA2 0.660 4.620 3.960 0.001 0.000 0.329 150 G HA3 0.660 4.620 3.960 0.001 0.000 0.329 150 G C -0.377 174.490 174.900 -0.055 0.000 1.177 150 G CA -0.822 44.238 45.100 -0.066 0.000 0.951 150 G HN 0.482 nan 8.290 nan 0.000 0.485 151 I N 1.250 121.795 120.570 -0.042 0.000 2.618 151 I HA 0.277 4.448 4.170 0.001 0.000 0.284 151 I C 0.988 177.104 176.117 -0.002 0.000 1.146 151 I CA 0.203 61.490 61.300 -0.022 0.000 1.425 151 I CB 0.924 38.913 38.000 -0.017 0.000 1.383 151 I HN 0.493 nan 8.210 nan 0.000 0.562 152 A N 6.359 129.189 122.820 0.017 0.000 2.299 152 A HA 0.487 4.808 4.320 0.001 0.000 0.332 152 A C -0.286 177.318 177.584 0.033 0.000 1.131 152 A CA -0.561 51.492 52.037 0.027 0.000 0.844 152 A CB 1.276 20.299 19.000 0.039 0.000 1.251 152 A HN 0.730 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481