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 2f0x_1_G DATA FIRST_RESID 3 DATA SEQUENCE SXTQSLREVI KAXTKARNFE RVLGKITLVS AAPGKVICEX KVEEEHTNAI DATA SEQUENCE GTLHGGLTAT LVDNISTXAL LCTERGAPGV SVDXNITYXS PAKLGEDIVI DATA SEQUENCE TAHVLKQGKT LAFTSVDLTN KATGKLIAQG RHTKHL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.600 174.600 -0.001 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 6 Q N 1.632 121.431 119.800 -0.003 0.000 2.061 6 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 6 Q C 2.389 178.388 176.000 -0.002 0.000 0.984 6 Q CA 2.943 58.744 55.803 -0.002 0.000 0.846 6 Q CB -1.368 27.369 28.738 -0.002 0.000 0.902 6 Q HN 0.545 nan 8.270 nan 0.000 0.421 7 S N -0.158 115.541 115.700 -0.002 0.000 2.359 7 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 7 S C 2.006 176.605 174.600 -0.001 0.000 1.039 7 S CA 1.615 59.815 58.200 -0.001 0.000 1.042 7 S CB -0.303 62.897 63.200 -0.001 0.000 0.915 7 S HN 0.569 nan 8.310 nan 0.000 0.439 8 L N 1.541 122.763 121.223 -0.002 0.000 2.083 8 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 8 L C 2.726 179.593 176.870 -0.004 0.000 1.083 8 L CA 1.764 56.602 54.840 -0.003 0.000 0.752 8 L CB -1.517 40.539 42.059 -0.006 0.000 0.899 8 L HN 0.451 nan 8.230 nan 0.000 0.433 9 R N -0.250 120.248 120.500 -0.004 0.000 2.105 9 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 9 R C 2.114 178.412 176.300 -0.004 0.000 1.135 9 R CA 1.137 57.234 56.100 -0.005 0.000 0.967 9 R CB 0.204 30.501 30.300 -0.004 0.000 0.861 9 R HN 0.332 nan 8.270 nan 0.000 0.442 10 E N -0.106 120.092 120.200 -0.002 0.000 2.072 10 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 10 E C 2.085 178.684 176.600 -0.001 0.000 0.982 10 E CA 1.000 57.400 56.400 -0.002 0.000 0.803 10 E CB -0.261 29.438 29.700 -0.001 0.000 0.755 10 E HN 0.161 nan 8.360 nan 0.000 0.453 11 V N 1.769 121.683 119.914 -0.000 0.000 2.324 11 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 11 V C 2.389 178.482 176.094 -0.001 0.000 1.060 11 V CA 1.570 63.871 62.300 0.001 0.000 1.042 11 V CB -0.470 31.354 31.823 0.002 0.000 0.650 11 V HN 0.210 nan 8.190 nan 0.000 0.450 12 I N 0.135 120.703 120.570 -0.003 0.000 2.439 12 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 12 I C 2.823 178.936 176.117 -0.005 0.000 1.139 12 I CA 1.460 62.757 61.300 -0.006 0.000 1.438 12 I CB -0.597 37.398 38.000 -0.008 0.000 1.085 12 I HN 0.355 nan 8.210 nan 0.000 0.427 13 K N 1.437 121.835 120.400 -0.004 0.000 2.097 13 K HA 0.153 4.473 4.320 -0.000 0.000 0.205 13 K C 1.400 177.998 176.600 -0.004 0.000 1.050 13 K CA 1.116 57.401 56.287 -0.004 0.000 0.938 13 K CB -1.051 31.448 32.500 -0.003 0.000 0.718 13 K HN 0.422 nan 8.250 nan 0.000 0.442 17 K N 1.151 121.545 120.400 -0.010 0.000 2.514 17 K HA 0.875 5.195 4.320 -0.000 0.000 0.207 17 K C 0.391 176.986 176.600 -0.008 0.000 1.035 17 K CA 0.414 56.696 56.287 -0.010 0.000 1.113 17 K CB 0.056 32.552 32.500 -0.006 0.000 0.846 17 K HN 0.684 nan 8.250 nan 0.000 0.491 18 A N 0.041 122.855 122.820 -0.010 0.000 2.366 18 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 18 A C 1.723 179.304 177.584 -0.006 0.000 1.084 18 A CA 0.442 52.476 52.037 -0.005 0.000 0.794 18 A CB 0.468 19.464 19.000 -0.006 0.000 1.034 18 A HN 0.822 nan 8.150 nan 0.000 0.491 19 R N 1.196 121.699 120.500 0.005 0.000 2.121 19 R HA 0.086 4.426 4.340 -0.000 0.000 0.206 19 R C 1.021 177.336 176.300 0.025 0.000 1.094 19 R CA 1.274 57.380 56.100 0.010 0.000 1.055 19 R CB -1.528 28.780 30.300 0.014 0.000 0.964 19 R HN 1.025 nan 8.270 nan 0.000 0.473 20 N N -0.466 118.258 118.700 0.041 0.000 2.240 20 N HA 0.001 4.741 4.740 -0.000 0.000 0.250 20 N C 0.685 176.261 175.510 0.110 0.000 1.316 20 N CA 0.182 53.282 53.050 0.083 0.000 0.894 20 N CB -0.405 38.133 38.487 0.085 0.000 1.101 20 N HN 0.114 nan 8.380 nan 0.000 0.491 21 F N 0.012 119.964 119.950 0.003 0.000 2.216 21 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 21 F C 1.875 177.679 175.800 0.006 0.000 1.085 21 F CA 1.341 59.343 58.000 0.003 0.000 1.326 21 F CB -0.275 38.727 39.000 0.004 0.000 1.027 21 F HN 0.483 nan 8.300 nan 0.000 0.497 22 E N 0.551 120.789 120.200 0.063 0.000 2.393 22 E HA -0.263 4.087 4.350 -0.000 0.000 0.201 22 E C 2.139 178.690 176.600 -0.081 0.000 1.025 22 E CA 1.075 57.472 56.400 -0.006 0.000 0.856 22 E CB -0.465 29.255 29.700 0.033 0.000 0.771 22 E HN 0.634 nan 8.360 nan 0.000 0.526 23 R N 1.115 121.549 120.500 -0.110 0.000 2.152 23 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 23 R C 2.278 178.497 176.300 -0.136 0.000 1.117 23 R CA 1.503 57.542 56.100 -0.101 0.000 0.981 23 R CB -1.114 29.134 30.300 -0.087 0.000 0.870 23 R HN 0.196 nan 8.270 nan 0.000 0.451 24 V N -0.760 119.001 119.914 -0.256 0.000 3.026 24 V HA -0.027 4.093 4.120 -0.000 0.000 0.265 24 V C 1.659 177.696 176.094 -0.095 0.000 1.121 24 V CA 1.227 63.388 62.300 -0.233 0.000 1.142 24 V CB -0.513 31.028 31.823 -0.471 0.000 0.730 24 V HN 0.256 nan 8.190 nan 0.000 0.503 25 L N 0.729 121.898 121.223 -0.090 0.000 2.769 25 L HA 0.438 4.778 4.340 -0.000 0.000 0.240 25 L C 2.397 179.252 176.870 -0.024 0.000 1.163 25 L CA 0.444 55.255 54.840 -0.049 0.000 0.962 25 L CB -0.362 41.670 42.059 -0.046 0.000 1.258 25 L HN 0.374 nan 8.230 nan 0.000 0.513 26 G N 0.554 109.345 108.800 -0.014 0.000 2.475 26 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 26 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 26 G C 1.608 176.514 174.900 0.011 0.000 1.125 26 G CA 0.493 45.590 45.100 -0.004 0.000 0.755 26 G HN 0.151 nan 8.290 nan 0.000 0.565 27 K N 0.602 121.027 120.400 0.042 0.000 2.486 27 K HA 0.106 4.425 4.320 -0.000 0.000 0.194 27 K C 1.386 177.987 176.600 0.002 0.000 1.033 27 K CA -0.196 56.119 56.287 0.047 0.000 1.004 27 K CB -0.366 32.218 32.500 0.141 0.000 0.798 27 K HN 0.669 nan 8.250 nan 0.000 0.495 28 I N -0.893 119.663 120.570 -0.024 0.000 2.696 28 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 28 I C 0.180 176.284 176.117 -0.022 0.000 1.129 28 I CA -0.132 61.146 61.300 -0.038 0.000 1.410 28 I CB 0.972 38.944 38.000 -0.047 0.000 1.399 28 I HN -0.236 nan 8.210 nan 0.000 0.579 29 T N 6.358 120.899 114.554 -0.023 0.000 2.829 29 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 29 T C -0.738 173.951 174.700 -0.018 0.000 0.999 29 T CA -0.753 61.337 62.100 -0.016 0.000 0.983 29 T CB 1.326 70.187 68.868 -0.012 0.000 0.968 29 T HN 0.603 nan 8.240 nan 0.000 0.446 30 L N 6.207 127.420 121.223 -0.016 0.000 2.319 30 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 30 L C 0.669 177.529 176.870 -0.016 0.000 1.099 30 L CA 0.390 55.220 54.840 -0.017 0.000 0.828 30 L CB 0.884 42.935 42.059 -0.014 0.000 1.150 30 L HN 0.655 nan 8.230 nan 0.000 0.442 31 V N 2.689 122.591 119.914 -0.019 0.000 2.922 31 V HA 0.286 4.406 4.120 -0.000 0.000 0.242 31 V C 0.573 176.657 176.094 -0.016 0.000 1.094 31 V CA 0.921 63.211 62.300 -0.017 0.000 1.106 31 V CB 0.320 32.132 31.823 -0.019 0.000 0.799 31 V HN 0.859 nan 8.190 nan 0.000 0.474 32 S N -0.719 114.969 115.700 -0.021 0.000 2.560 32 S HA 0.729 5.199 4.470 -0.000 0.000 0.283 32 S C -1.302 173.284 174.600 -0.024 0.000 1.141 32 S CA 0.137 58.325 58.200 -0.019 0.000 0.902 32 S CB 1.534 64.722 63.200 -0.019 0.000 1.104 32 S HN 0.673 nan 8.310 nan 0.000 0.454 33 A N 2.302 125.112 122.820 -0.017 0.000 2.386 33 A HA 1.063 5.383 4.320 -0.000 0.000 0.311 33 A C -0.164 177.414 177.584 -0.010 0.000 1.068 33 A CA -0.167 51.860 52.037 -0.017 0.000 0.743 33 A CB 1.333 20.326 19.000 -0.012 0.000 1.258 33 A HN 2.125 nan 8.150 nan 0.000 0.429 34 A N 1.715 124.530 122.820 -0.009 0.000 2.586 34 A HA 0.834 5.154 4.320 -0.000 0.000 0.290 34 A C -3.168 174.420 177.584 0.007 0.000 1.086 34 A CA -1.363 50.675 52.037 0.001 0.000 0.665 34 A CB 0.466 19.468 19.000 0.004 0.000 1.279 34 A HN 0.500 nan 8.150 nan 0.000 0.423 35 P HA 0.218 nan 4.420 nan 0.000 0.251 35 P C 1.008 178.326 177.300 0.030 0.000 1.154 35 P CA 2.540 65.652 63.100 0.019 0.000 0.805 35 P CB -0.028 31.684 31.700 0.020 0.000 0.759 36 G N 2.280 111.097 108.800 0.028 0.000 2.166 36 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 36 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 36 G C 0.117 175.041 174.900 0.041 0.000 0.986 36 G CA 0.328 45.454 45.100 0.044 0.000 0.683 36 G HN 0.672 nan 8.290 nan 0.000 0.527 37 K N -0.226 120.175 120.400 0.003 0.000 2.615 37 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 37 K C -0.993 175.559 176.600 -0.079 0.000 0.977 37 K CA -0.716 55.531 56.287 -0.066 0.000 0.833 37 K CB 2.013 34.478 32.500 -0.058 0.000 1.208 37 K HN 0.082 nan 8.250 nan 0.000 0.443 38 V N 5.907 125.759 119.914 -0.104 0.000 2.555 38 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 38 V C -0.444 175.594 176.094 -0.094 0.000 1.038 38 V CA -0.760 61.494 62.300 -0.075 0.000 0.887 38 V CB 1.759 33.555 31.823 -0.046 0.000 0.991 38 V HN 0.670 nan 8.190 nan 0.000 0.434 39 I N 3.824 124.352 120.570 -0.069 0.000 2.447 39 I HA 0.555 4.725 4.170 -0.000 0.000 0.287 39 I C -0.554 175.537 176.117 -0.043 0.000 1.023 39 I CA -0.130 61.133 61.300 -0.063 0.000 1.083 39 I CB 1.752 39.718 38.000 -0.057 0.000 1.245 39 I HN 0.537 nan 8.210 nan 0.000 0.434 40 C N 4.205 123.480 119.300 -0.042 0.000 2.913 40 C HA 0.638 5.098 4.460 -0.000 0.000 0.322 40 C C 0.111 175.080 174.990 -0.035 0.000 1.292 40 C CA -0.421 58.576 59.018 -0.035 0.000 1.649 40 C CB 2.400 30.118 27.740 -0.036 0.000 2.139 40 C HN 0.743 nan 8.230 nan 0.000 0.475 44 V N 4.418 124.374 119.914 0.069 0.000 2.479 44 V HA 0.154 4.274 4.120 -0.000 0.000 0.281 44 V C 0.283 176.514 176.094 0.228 0.000 1.031 44 V CA 0.156 62.552 62.300 0.160 0.000 1.038 44 V CB 0.848 32.728 31.823 0.095 0.000 0.981 44 V HN 0.599 nan 8.190 nan 0.000 0.478 45 E N 2.966 123.428 120.200 0.437 0.000 2.264 45 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 45 E C 0.836 177.406 176.600 -0.050 0.000 0.961 45 E CA -0.762 55.683 56.400 0.076 0.000 0.834 45 E CB 1.543 31.183 29.700 -0.100 0.000 1.230 45 E HN 0.627 nan 8.360 nan 0.000 0.412 46 E N 1.475 121.627 120.200 -0.079 0.000 2.171 46 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 46 E C 1.456 177.981 176.600 -0.124 0.000 0.997 46 E CA 2.058 58.416 56.400 -0.069 0.000 0.810 46 E CB -0.027 29.638 29.700 -0.059 0.000 0.738 46 E HN 0.603 nan 8.360 nan 0.000 0.467 47 E N -1.493 118.543 120.200 -0.273 0.000 2.478 47 E HA -0.171 4.178 4.350 -0.000 0.000 0.198 47 E C 0.865 177.294 176.600 -0.285 0.000 1.046 47 E CA 1.066 57.279 56.400 -0.312 0.000 0.870 47 E CB -0.305 29.158 29.700 -0.395 0.000 0.818 47 E HN 0.567 nan 8.360 nan 0.000 0.527 48 H N 0.402 119.468 119.070 -0.006 0.000 2.652 48 H HA 0.128 4.684 4.556 0.000 0.000 0.274 48 H C 0.445 175.805 175.328 0.054 0.000 1.021 48 H CA 0.295 56.350 56.048 0.012 0.000 1.187 48 H CB 0.817 30.588 29.762 0.015 0.000 1.505 48 H HN 0.180 nan 8.280 nan 0.000 0.530 49 T N -0.320 114.310 114.554 0.126 0.000 2.881 49 T HA 0.226 4.576 4.350 -0.000 0.000 0.278 49 T C 0.606 175.400 174.700 0.157 0.000 0.982 49 T CA -1.017 61.158 62.100 0.126 0.000 0.989 49 T CB 1.734 70.646 68.868 0.073 0.000 1.058 49 T HN 0.310 nan 8.240 nan 0.000 0.529 50 N N 0.097 118.896 118.700 0.165 0.000 2.566 50 N HA 0.537 5.277 4.740 -0.000 0.000 0.299 50 N C 1.319 176.889 175.510 0.100 0.000 1.277 50 N CA -0.499 52.679 53.050 0.213 0.000 0.965 50 N CB -0.108 38.431 38.487 0.086 0.000 1.142 50 N HN 0.707 nan 8.380 nan 0.000 0.596 51 A N -0.633 122.234 122.820 0.078 0.000 2.067 51 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 51 A C 1.690 179.288 177.584 0.023 0.000 1.158 51 A CA 0.821 52.883 52.037 0.042 0.000 0.661 51 A CB -0.802 18.218 19.000 0.033 0.000 0.801 51 A HN 0.603 nan 8.150 nan 0.000 0.452 52 I N -1.233 119.347 120.570 0.016 0.000 2.928 52 I HA 0.032 4.202 4.170 -0.000 0.000 0.266 52 I C 1.762 177.886 176.117 0.012 0.000 1.234 52 I CA 1.449 62.753 61.300 0.005 0.000 1.483 52 I CB -1.201 36.793 38.000 -0.010 0.000 1.097 52 I HN 0.530 nan 8.210 nan 0.000 0.455 53 G N 1.693 110.507 108.800 0.023 0.000 2.135 53 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.183 53 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.183 53 G C 0.394 175.313 174.900 0.032 0.000 1.004 53 G CA 0.394 45.510 45.100 0.026 0.000 0.677 53 G HN 0.505 nan 8.290 nan 0.000 0.512 54 T N -2.371 112.205 114.554 0.035 0.000 2.907 54 T HA 0.720 5.070 4.350 -0.000 0.000 0.290 54 T C 0.117 174.856 174.700 0.065 0.000 1.066 54 T CA -0.710 61.413 62.100 0.040 0.000 1.012 54 T CB 2.219 71.098 68.868 0.018 0.000 1.184 54 T HN 1.283 nan 8.240 nan 0.000 0.522 55 L N 2.669 123.937 121.223 0.075 0.000 2.667 55 L HA 0.156 4.496 4.340 -0.000 0.000 0.278 55 L C 0.339 177.277 176.870 0.114 0.000 1.217 55 L CA 0.517 55.421 54.840 0.107 0.000 0.935 55 L CB -1.057 41.055 42.059 0.088 0.000 1.193 55 L HN 0.911 nan 8.230 nan 0.000 0.493 56 H N 3.545 122.655 119.070 0.065 0.000 2.886 56 H HA 0.233 4.789 4.556 -0.000 0.000 0.329 56 H C 1.349 176.719 175.328 0.069 0.000 1.044 56 H CA 0.931 57.008 56.048 0.048 0.000 1.456 56 H CB 1.201 30.999 29.762 0.059 0.000 1.464 56 H HN 0.835 nan 8.280 nan 0.000 0.573 57 G N 2.984 111.628 108.800 -0.261 0.000 2.462 57 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 57 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 57 G C 1.630 176.672 174.900 0.236 0.000 1.121 57 G CA 0.568 45.643 45.100 -0.041 0.000 0.758 57 G HN 0.764 nan 8.290 nan 0.000 0.559 58 G N 0.477 109.555 108.800 0.463 0.000 2.421 58 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 58 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 58 G C 1.644 176.742 174.900 0.330 0.000 1.143 58 G CA 0.839 46.197 45.100 0.431 0.000 0.784 58 G HN 0.375 nan 8.290 nan 0.000 0.541 59 L N 1.070 122.495 121.223 0.336 0.000 2.056 59 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 59 L C 2.795 179.753 176.870 0.147 0.000 1.078 59 L CA 2.230 57.187 54.840 0.195 0.000 0.749 59 L CB -1.032 41.125 42.059 0.163 0.000 0.901 59 L HN 0.139 nan 8.230 nan 0.000 0.433 60 T N 0.063 114.724 114.554 0.177 0.000 2.684 60 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 60 T C 1.917 176.665 174.700 0.080 0.000 1.036 60 T CA 1.520 63.694 62.100 0.124 0.000 1.148 60 T CB -0.529 68.461 68.868 0.205 0.000 0.863 60 T HN 0.528 nan 8.240 nan 0.000 0.436 61 A N 1.124 124.021 122.820 0.129 0.000 1.908 61 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 61 A C 2.557 180.164 177.584 0.038 0.000 1.181 61 A CA 2.194 54.273 52.037 0.069 0.000 0.627 61 A CB -1.251 17.819 19.000 0.117 0.000 0.818 61 A HN 0.484 nan 8.150 nan 0.000 0.445 62 T N 0.323 114.937 114.554 0.101 0.000 2.746 62 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 62 T C 1.788 176.515 174.700 0.045 0.000 1.039 62 T CA 1.387 63.556 62.100 0.115 0.000 1.142 62 T CB -0.346 68.654 68.868 0.221 0.000 0.866 62 T HN 0.367 nan 8.240 nan 0.000 0.444 63 L N 0.564 121.802 121.223 0.024 0.000 2.083 63 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 63 L C 2.624 179.476 176.870 -0.031 0.000 1.083 63 L CA 0.801 55.635 54.840 -0.010 0.000 0.752 63 L CB -0.578 41.468 42.059 -0.021 0.000 0.899 63 L HN 0.147 nan 8.230 nan 0.000 0.433 64 V N -0.128 119.758 119.914 -0.048 0.000 2.261 64 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 64 V C 2.298 178.304 176.094 -0.146 0.000 1.047 64 V CA 2.144 64.391 62.300 -0.088 0.000 1.015 64 V CB -0.442 31.316 31.823 -0.109 0.000 0.642 64 V HN 0.504 nan 8.190 nan 0.000 0.446 65 D N 0.219 120.501 120.400 -0.197 0.000 2.087 65 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 65 D C 2.039 178.296 176.300 -0.072 0.000 0.993 65 D CA 1.809 55.648 54.000 -0.267 0.000 0.828 65 D CB -0.368 40.335 40.800 -0.162 0.000 0.968 65 D HN 0.383 nan 8.370 nan 0.000 0.448 66 N N -0.084 118.606 118.700 -0.017 0.000 2.106 66 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 66 N C 2.198 177.714 175.510 0.010 0.000 1.029 66 N CA 0.878 53.938 53.050 0.016 0.000 0.848 66 N CB -0.110 38.392 38.487 0.024 0.000 1.007 66 N HN 0.330 nan 8.380 nan 0.000 0.423 67 I N 0.555 121.122 120.570 -0.006 0.000 2.614 67 I HA -0.168 4.002 4.170 -0.000 0.000 0.258 67 I C 2.534 178.654 176.117 0.004 0.000 1.189 67 I CA 0.414 61.709 61.300 -0.009 0.000 1.462 67 I CB -0.196 37.790 38.000 -0.024 0.000 1.092 67 I HN 0.091 nan 8.210 nan 0.000 0.442 68 S N 0.194 115.904 115.700 0.018 0.000 2.355 68 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 68 S C 1.386 176.034 174.600 0.081 0.000 1.031 68 S CA 1.164 59.404 58.200 0.068 0.000 0.993 68 S CB -0.284 62.992 63.200 0.126 0.000 0.859 68 S HN 0.362 nan 8.310 nan 0.000 0.453 72 L N 0.827 122.064 121.223 0.024 0.000 2.156 72 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 72 L C 2.162 179.037 176.870 0.008 0.000 1.095 72 L CA 1.687 56.537 54.840 0.017 0.000 0.770 72 L CB -0.773 41.294 42.059 0.013 0.000 0.914 72 L HN 0.517 nan 8.230 nan 0.000 0.439 73 L N -1.949 119.279 121.223 0.009 0.000 2.156 73 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 73 L C 1.769 178.641 176.870 0.004 0.000 1.095 73 L CA 0.512 55.355 54.840 0.004 0.000 0.770 73 L CB -0.426 41.636 42.059 0.005 0.000 0.914 73 L HN 0.225 nan 8.230 nan 0.000 0.439 74 C N 0.004 119.308 119.300 0.005 0.000 2.379 74 C HA 0.107 4.567 4.460 -0.000 0.000 0.346 74 C C 1.249 176.244 174.990 0.008 0.000 1.305 74 C CA -0.087 58.934 59.018 0.005 0.000 1.657 74 C CB -1.605 26.137 27.740 0.003 0.000 1.739 74 C HN 0.260 nan 8.230 nan 0.000 0.594 75 T N 0.145 114.703 114.554 0.008 0.000 2.945 75 T HA 0.136 4.486 4.350 -0.000 0.000 0.286 75 T C 1.173 175.875 174.700 0.005 0.000 1.025 75 T CA -0.350 61.755 62.100 0.009 0.000 1.039 75 T CB 1.242 70.116 68.868 0.009 0.000 1.068 75 T HN 0.247 nan 8.240 nan 0.000 0.497 76 E N 1.218 121.422 120.200 0.006 0.000 2.118 76 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 76 E C 2.023 178.623 176.600 -0.001 0.000 0.992 76 E CA 1.180 57.582 56.400 0.003 0.000 0.804 76 E CB 0.019 29.722 29.700 0.004 0.000 0.741 76 E HN 0.457 nan 8.360 nan 0.000 0.458 77 R N -0.176 120.322 120.500 -0.004 0.000 2.200 77 R HA -0.032 4.308 4.340 -0.000 0.000 0.208 77 R C 1.289 177.582 176.300 -0.011 0.000 1.033 77 R CA 0.904 56.998 56.100 -0.010 0.000 1.000 77 R CB -0.055 30.236 30.300 -0.015 0.000 0.906 77 R HN 0.213 nan 8.270 nan 0.000 0.462 78 G N 0.348 109.143 108.800 -0.007 0.000 2.309 78 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.286 78 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.286 78 G C -0.021 174.872 174.900 -0.011 0.000 1.002 78 G CA 0.577 45.673 45.100 -0.006 0.000 0.786 78 G HN 0.585 nan 8.290 nan 0.000 0.511 79 A N 0.330 123.139 122.820 -0.019 0.000 2.289 79 A HA 0.761 5.081 4.320 -0.000 0.000 0.298 79 A C 0.021 177.590 177.584 -0.025 0.000 1.208 79 A CA -0.769 51.252 52.037 -0.027 0.000 0.845 79 A CB 1.123 20.098 19.000 -0.043 0.000 1.125 79 A HN 0.156 nan 8.150 nan 0.000 0.517 80 P HA 0.036 nan 4.420 nan 0.000 0.216 80 P C 0.937 178.227 177.300 -0.018 0.000 1.153 80 P CA 1.489 64.586 63.100 -0.006 0.000 0.844 80 P CB -0.127 31.577 31.700 0.005 0.000 0.787 81 G N -0.315 108.465 108.800 -0.034 0.000 2.860 81 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.553 81 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.553 81 G C -0.921 173.969 174.900 -0.017 0.000 1.439 81 G CA -0.242 44.827 45.100 -0.051 0.000 0.879 81 G HN 0.447 nan 8.290 nan 0.000 0.545 82 V N 0.415 120.325 119.914 -0.007 0.000 2.628 82 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 82 V C 0.843 176.933 176.094 -0.007 0.000 1.045 82 V CA 0.192 62.504 62.300 0.020 0.000 0.905 82 V CB 1.859 33.706 31.823 0.041 0.000 0.997 82 V HN 1.526 nan 8.190 nan 0.000 0.436 83 S N 4.167 119.880 115.700 0.020 0.000 2.546 83 S HA 0.164 4.633 4.470 -0.000 0.000 0.290 83 S C 0.703 175.291 174.600 -0.020 0.000 1.290 83 S CA -0.186 58.013 58.200 -0.003 0.000 1.069 83 S CB 1.394 64.733 63.200 0.231 0.000 0.846 83 S HN 0.644 nan 8.310 nan 0.000 0.495 84 V N 2.127 121.994 119.914 -0.079 0.000 2.911 84 V HA 0.216 4.336 4.120 -0.000 0.000 0.237 84 V C 0.536 176.623 176.094 -0.011 0.000 1.156 84 V CA 0.796 63.063 62.300 -0.056 0.000 1.180 84 V CB 0.095 31.864 31.823 -0.090 0.000 0.932 84 V HN 0.703 nan 8.190 nan 0.000 0.483 88 I N 1.700 122.240 120.570 -0.050 0.000 2.569 88 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 88 I C -0.426 175.539 176.117 -0.252 0.000 1.088 88 I CA -0.454 60.723 61.300 -0.205 0.000 1.047 88 I CB 2.367 40.176 38.000 -0.318 0.000 1.237 88 I HN 0.334 nan 8.210 nan 0.000 0.421 89 T N 4.851 119.231 114.554 -0.291 0.000 2.770 89 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 89 T C -0.704 173.833 174.700 -0.271 0.000 0.988 89 T CA -0.328 61.671 62.100 -0.168 0.000 0.957 89 T CB 0.547 69.377 68.868 -0.064 0.000 0.930 89 T HN 0.184 nan 8.240 nan 0.000 0.443 93 P HA 0.554 nan 4.420 nan 0.000 0.272 93 P C -1.010 176.314 177.300 0.039 0.000 1.223 93 P CA -0.357 62.767 63.100 0.040 0.000 0.784 93 P CB 0.497 32.210 31.700 0.021 0.000 0.923 94 A N 0.733 123.579 122.820 0.044 0.000 2.328 94 A HA 0.602 4.922 4.320 -0.000 0.000 0.318 94 A C 0.303 177.911 177.584 0.039 0.000 1.347 94 A CA -0.588 51.472 52.037 0.039 0.000 0.842 94 A CB -0.253 18.772 19.000 0.042 0.000 1.148 94 A HN 0.522 nan 8.150 nan 0.000 0.499 95 K N 1.600 122.019 120.400 0.032 0.000 2.138 95 K HA 0.619 4.939 4.320 -0.000 0.000 0.251 95 K C 0.067 176.690 176.600 0.038 0.000 1.015 95 K CA -0.462 55.844 56.287 0.032 0.000 0.917 95 K CB 0.208 32.722 32.500 0.024 0.000 1.021 95 K HN 1.308 nan 8.250 nan 0.000 0.485 96 L N 1.227 122.474 121.223 0.039 0.000 2.578 96 L HA 0.362 4.702 4.340 -0.000 0.000 0.279 96 L C 1.577 178.468 176.870 0.036 0.000 1.227 96 L CA 2.299 57.165 54.840 0.043 0.000 0.900 96 L CB -0.057 42.022 42.059 0.033 0.000 1.144 96 L HN 1.324 nan 8.230 nan 0.000 0.496 97 G N 2.511 111.337 108.800 0.042 0.000 2.253 97 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 97 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 97 G C 0.386 175.303 174.900 0.028 0.000 0.998 97 G CA 0.297 45.417 45.100 0.032 0.000 0.621 97 G HN 0.796 nan 8.290 nan 0.000 0.524 98 E N 1.509 121.726 120.200 0.029 0.000 2.360 98 E HA 0.332 4.682 4.350 -0.000 0.000 0.269 98 E C -0.658 175.953 176.600 0.017 0.000 1.022 98 E CA -0.398 56.015 56.400 0.021 0.000 0.887 98 E CB 0.299 30.012 29.700 0.022 0.000 0.990 98 E HN 0.316 nan 8.360 nan 0.000 0.426 99 D N 4.734 125.140 120.400 0.010 0.000 2.225 99 D HA 0.254 4.894 4.640 -0.000 0.000 0.248 99 D C 0.238 176.536 176.300 -0.003 0.000 1.096 99 D CA -0.172 53.830 54.000 0.003 0.000 0.863 99 D CB 1.052 41.853 40.800 0.002 0.000 1.156 99 D HN 0.402 nan 8.370 nan 0.000 0.450 100 I N -1.872 118.690 120.570 -0.014 0.000 2.910 100 I HA 0.680 4.850 4.170 -0.000 0.000 0.310 100 I C -0.820 175.284 176.117 -0.022 0.000 1.043 100 I CA -1.021 60.270 61.300 -0.016 0.000 1.053 100 I CB 2.014 40.002 38.000 -0.022 0.000 1.242 100 I HN -0.065 nan 8.210 nan 0.000 0.452 101 V N 4.011 123.913 119.914 -0.019 0.000 2.588 101 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 101 V C -0.505 175.573 176.094 -0.027 0.000 1.042 101 V CA -0.335 61.951 62.300 -0.023 0.000 0.877 101 V CB 1.691 33.505 31.823 -0.016 0.000 0.996 101 V HN 0.507 nan 8.190 nan 0.000 0.425 102 I N 3.581 124.129 120.570 -0.035 0.000 2.355 102 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 102 I C 0.195 176.281 176.117 -0.051 0.000 0.999 102 I CA 0.159 61.435 61.300 -0.039 0.000 1.163 102 I CB 1.909 39.884 38.000 -0.042 0.000 1.316 102 I HN 0.530 nan 8.210 nan 0.000 0.454 103 T N 5.618 120.139 114.554 -0.056 0.000 2.791 103 T HA 0.760 5.110 4.350 -0.000 0.000 0.288 103 T C -0.165 174.460 174.700 -0.125 0.000 0.999 103 T CA -0.619 61.419 62.100 -0.104 0.000 0.952 103 T CB 1.254 70.065 68.868 -0.095 0.000 0.938 103 T HN 0.607 nan 8.240 nan 0.000 0.444 104 A N 3.594 126.316 122.820 -0.163 0.000 2.317 104 A HA 0.720 5.040 4.320 -0.000 0.000 0.327 104 A C -0.653 176.807 177.584 -0.207 0.000 1.178 104 A CA -0.695 51.275 52.037 -0.112 0.000 0.817 104 A CB 0.673 19.647 19.000 -0.044 0.000 1.189 104 A HN 0.858 nan 8.150 nan 0.000 0.489 105 H N 1.204 120.291 119.070 0.029 0.000 2.600 105 H HA 0.377 4.933 4.556 -0.000 0.000 0.357 105 H C -1.031 174.325 175.328 0.046 0.000 1.106 105 H CA -0.474 55.592 56.048 0.031 0.000 1.193 105 H CB 2.003 31.781 29.762 0.027 0.000 1.594 105 H HN 0.369 nan 8.280 nan 0.000 0.526 106 V N 5.476 125.496 119.914 0.178 0.000 2.408 106 V HA 0.035 4.155 4.120 -0.000 0.000 0.267 106 V C 1.491 177.664 176.094 0.133 0.000 1.047 106 V CA 0.029 62.407 62.300 0.131 0.000 0.937 106 V CB 0.704 32.582 31.823 0.091 0.000 0.999 106 V HN 0.656 nan 8.190 nan 0.000 0.472 107 L N 3.410 124.716 121.223 0.139 0.000 2.249 107 L HA 0.252 4.592 4.340 -0.000 0.000 0.207 107 L C 0.764 177.693 176.870 0.098 0.000 1.090 107 L CA 0.611 55.509 54.840 0.097 0.000 0.802 107 L CB 0.001 42.111 42.059 0.085 0.000 0.947 107 L HN 0.636 nan 8.230 nan 0.000 0.453 108 K N 0.526 121.028 120.400 0.170 0.000 2.622 108 K HA 0.225 4.545 4.320 -0.000 0.000 0.263 108 K C -1.832 174.917 176.600 0.247 0.000 0.947 108 K CA -0.494 55.902 56.287 0.180 0.000 0.885 108 K CB 1.033 33.626 32.500 0.154 0.000 1.362 108 K HN 0.088 nan 8.250 nan 0.000 0.413 109 Q N 2.479 122.365 119.800 0.144 0.000 2.263 109 Q HA 0.675 5.015 4.340 -0.000 0.000 0.266 109 Q C -0.727 175.308 176.000 0.059 0.000 1.002 109 Q CA -1.006 54.845 55.803 0.080 0.000 0.790 109 Q CB 2.136 30.886 28.738 0.020 0.000 1.272 109 Q HN 0.660 nan 8.270 nan 0.000 0.435 110 G N 1.456 110.287 108.800 0.051 0.000 2.849 110 G HA2 0.473 4.433 3.960 -0.000 0.000 0.174 110 G HA3 0.473 4.433 3.960 -0.000 0.000 0.174 110 G C 0.651 175.548 174.900 -0.006 0.000 1.370 110 G CA 0.039 45.161 45.100 0.037 0.000 1.040 110 G HN 0.681 nan 8.290 nan 0.000 0.582 111 K N -1.257 119.138 120.400 -0.008 0.000 2.062 111 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 111 K C 2.455 179.010 176.600 -0.075 0.000 1.051 111 K CA 2.541 58.808 56.287 -0.032 0.000 0.941 111 K CB -1.162 31.327 32.500 -0.018 0.000 0.719 111 K HN 0.828 nan 8.250 nan 0.000 0.440 112 T N -3.141 111.367 114.554 -0.077 0.000 2.964 112 T HA 0.382 4.732 4.350 -0.000 0.000 0.249 112 T C 0.535 175.136 174.700 -0.165 0.000 1.000 112 T CA -0.308 61.695 62.100 -0.161 0.000 0.992 112 T CB 0.035 68.853 68.868 -0.084 0.000 1.087 112 T HN 0.164 nan 8.240 nan 0.000 0.489 113 L N 1.990 123.142 121.223 -0.119 0.000 2.322 113 L HA 0.828 5.168 4.340 -0.000 0.000 0.281 113 L C -0.381 176.243 176.870 -0.409 0.000 1.014 113 L CA -1.291 53.386 54.840 -0.271 0.000 0.815 113 L CB 1.796 43.690 42.059 -0.276 0.000 1.247 113 L HN 0.252 nan 8.230 nan 0.000 0.421 114 A N 3.249 125.740 122.820 -0.547 0.000 2.355 114 A HA 0.860 5.180 4.320 -0.000 0.000 0.317 114 A C -1.276 175.944 177.584 -0.608 0.000 1.094 114 A CA -0.334 51.459 52.037 -0.408 0.000 0.764 114 A CB 0.801 19.677 19.000 -0.207 0.000 1.230 114 A HN 0.511 nan 8.150 nan 0.000 0.448 115 F N 1.248 121.192 119.950 -0.010 0.000 2.493 115 F HA 0.622 5.149 4.527 -0.000 0.000 0.329 115 F C 0.803 176.619 175.800 0.027 0.000 1.126 115 F CA -0.213 57.787 58.000 -0.000 0.000 0.937 115 F CB 2.725 41.727 39.000 0.004 0.000 1.146 115 F HN 0.660 nan 8.300 nan 0.000 0.442 116 T N -1.186 113.494 114.554 0.210 0.000 2.907 116 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 116 T C -0.848 173.956 174.700 0.173 0.000 1.066 116 T CA -0.963 61.243 62.100 0.177 0.000 1.012 116 T CB 1.936 70.899 68.868 0.158 0.000 1.184 116 T HN 0.535 nan 8.240 nan 0.000 0.522 117 S N -0.151 115.641 115.700 0.153 0.000 2.541 117 S HA 0.716 5.186 4.470 -0.000 0.000 0.280 117 S C -1.657 173.008 174.600 0.109 0.000 1.112 117 S CA -0.598 57.676 58.200 0.123 0.000 0.925 117 S CB 1.355 64.623 63.200 0.112 0.000 1.067 117 S HN 0.847 nan 8.310 nan 0.000 0.479 118 V N 3.802 123.753 119.914 0.062 0.000 2.623 118 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 118 V C -1.478 174.620 176.094 0.008 0.000 1.054 118 V CA -0.867 61.449 62.300 0.027 0.000 0.882 118 V CB 2.099 33.919 31.823 -0.004 0.000 1.002 118 V HN 0.856 nan 8.190 nan 0.000 0.424 119 D N 4.390 124.797 120.400 0.011 0.000 2.217 119 D HA 0.531 5.171 4.640 -0.000 0.000 0.243 119 D C -0.607 175.684 176.300 -0.015 0.000 1.054 119 D CA -0.313 53.687 54.000 0.001 0.000 0.838 119 D CB 2.103 42.918 40.800 0.025 0.000 1.162 119 D HN 0.191 nan 8.370 nan 0.000 0.472 120 L N 2.636 123.845 121.223 -0.023 0.000 2.272 120 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 120 L C 0.606 177.471 176.870 -0.009 0.000 1.032 120 L CA -0.304 54.524 54.840 -0.020 0.000 0.810 120 L CB 0.883 42.929 42.059 -0.021 0.000 1.205 120 L HN 0.484 nan 8.230 nan 0.000 0.422 121 T N -0.524 114.027 114.554 -0.006 0.000 2.906 121 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 121 T C -0.184 174.517 174.700 0.001 0.000 1.075 121 T CA -0.890 61.210 62.100 0.000 0.000 1.005 121 T CB 2.362 71.231 68.868 0.002 0.000 1.136 121 T HN 0.398 nan 8.240 nan 0.000 0.498 122 N N 1.317 120.020 118.700 0.005 0.000 2.442 122 N HA 0.089 4.829 4.740 -0.000 0.000 0.265 122 N C 1.005 176.517 175.510 0.004 0.000 1.138 122 N CA -0.185 52.868 53.050 0.006 0.000 0.956 122 N CB 1.465 39.957 38.487 0.009 0.000 1.067 122 N HN 0.883 nan 8.380 nan 0.000 0.474 123 K N 3.682 124.083 120.400 0.001 0.000 2.044 123 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 123 K C 1.515 178.116 176.600 0.003 0.000 1.049 123 K CA 1.778 58.065 56.287 0.000 0.000 0.927 123 K CB -0.100 32.399 32.500 -0.001 0.000 0.713 123 K HN 0.625 nan 8.250 nan 0.000 0.443 124 A N 0.271 123.094 122.820 0.004 0.000 1.873 124 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 124 A C 2.212 179.800 177.584 0.005 0.000 1.186 124 A CA 2.267 54.307 52.037 0.005 0.000 0.616 124 A CB -0.947 18.056 19.000 0.006 0.000 0.823 124 A HN 0.648 nan 8.150 nan 0.000 0.442 125 T N -5.124 109.434 114.554 0.006 0.000 3.044 125 T HA 0.388 4.738 4.350 -0.000 0.000 0.255 125 T C 1.548 176.252 174.700 0.006 0.000 1.073 125 T CA 1.237 63.341 62.100 0.006 0.000 1.125 125 T CB 0.046 68.918 68.868 0.007 0.000 0.908 125 T HN 1.752 nan 8.240 nan 0.000 0.480 126 G N 1.566 110.370 108.800 0.006 0.000 2.179 126 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 126 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 126 G C 0.075 174.980 174.900 0.008 0.000 0.977 126 G CA 0.015 45.119 45.100 0.007 0.000 0.641 126 G HN 0.597 nan 8.290 nan 0.000 0.533 127 K N 0.082 120.487 120.400 0.008 0.000 2.382 127 K HA 0.351 4.671 4.320 -0.000 0.000 0.275 127 K C 0.585 177.190 176.600 0.009 0.000 1.009 127 K CA -0.707 55.586 56.287 0.009 0.000 0.970 127 K CB 1.231 33.737 32.500 0.010 0.000 0.934 127 K HN 0.193 nan 8.250 nan 0.000 0.479 128 L N 3.825 125.053 121.223 0.009 0.000 2.455 128 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 128 L C 1.276 178.152 176.870 0.010 0.000 1.174 128 L CA 0.774 55.618 54.840 0.006 0.000 0.869 128 L CB 0.235 42.296 42.059 0.004 0.000 1.130 128 L HN 0.632 nan 8.230 nan 0.000 0.474 129 I N 2.943 123.517 120.570 0.008 0.000 2.947 129 I HA 0.288 4.458 4.170 -0.000 0.000 0.263 129 I C 0.622 176.748 176.117 0.015 0.000 1.130 129 I CA 0.589 61.901 61.300 0.021 0.000 1.448 129 I CB 0.200 38.215 38.000 0.024 0.000 1.222 129 I HN 0.713 nan 8.210 nan 0.000 0.453 130 A N 0.168 122.970 122.820 -0.029 0.000 2.586 130 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 130 A C -1.429 176.091 177.584 -0.107 0.000 1.086 130 A CA -0.373 51.598 52.037 -0.110 0.000 0.665 130 A CB 1.730 20.603 19.000 -0.212 0.000 1.279 130 A HN 0.116 nan 8.150 nan 0.000 0.423 131 Q N 0.330 120.042 119.800 -0.146 0.000 2.268 131 Q HA 0.564 4.903 4.340 -0.000 0.000 0.266 131 Q C -0.749 175.183 176.000 -0.112 0.000 1.006 131 Q CA -0.404 55.345 55.803 -0.090 0.000 0.824 131 Q CB 2.091 30.800 28.738 -0.048 0.000 1.306 131 Q HN 1.467 nan 8.270 nan 0.000 0.424 132 G N 2.605 111.361 108.800 -0.074 0.000 2.495 132 G HA2 0.693 4.653 3.960 -0.000 0.000 0.318 132 G HA3 0.693 4.653 3.960 -0.000 0.000 0.318 132 G C -1.309 173.599 174.900 0.013 0.000 1.257 132 G CA -0.639 44.426 45.100 -0.057 0.000 0.962 132 G HN 0.508 nan 8.290 nan 0.000 0.483 133 R N 0.154 120.683 120.500 0.048 0.000 2.664 133 R HA 0.657 4.997 4.340 -0.000 0.000 0.286 133 R C -1.062 175.353 176.300 0.191 0.000 0.967 133 R CA -0.916 55.250 56.100 0.111 0.000 0.933 133 R CB 1.669 32.026 30.300 0.096 0.000 1.146 133 R HN 0.627 nan 8.270 nan 0.000 0.468 134 H N -0.267 118.849 119.070 0.076 0.000 2.934 134 H HA 0.402 4.958 4.556 0.000 0.000 0.340 134 H C -1.304 174.062 175.328 0.064 0.000 1.008 134 H CA -0.403 55.680 56.048 0.058 0.000 1.317 134 H CB 1.557 31.340 29.762 0.035 0.000 1.670 134 H HN 0.511 nan 8.280 nan 0.000 0.516 135 T N 6.179 120.643 114.554 -0.151 0.000 2.758 135 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 135 T C -0.423 174.000 174.700 -0.462 0.000 0.981 135 T CA -0.752 61.188 62.100 -0.266 0.000 0.965 135 T CB 0.370 69.195 68.868 -0.072 0.000 0.927 135 T HN 0.435 nan 8.240 nan 0.000 0.448 136 K N 1.873 121.986 120.400 -0.477 0.000 2.267 136 K HA 0.425 4.745 4.320 -0.000 0.000 0.246 136 K C -0.923 175.555 176.600 -0.202 0.000 0.954 136 K CA -1.051 55.030 56.287 -0.343 0.000 0.824 136 K CB 1.787 34.101 32.500 -0.310 0.000 1.167 136 K HN 0.517 nan 8.250 nan 0.000 0.431 137 H N 2.059 121.007 119.070 -0.204 0.000 2.519 137 H HA 0.340 4.896 4.556 -0.000 0.000 0.316 137 H C -0.672 174.588 175.328 -0.113 0.000 1.065 137 H CA -0.324 55.634 56.048 -0.150 0.000 1.264 137 H CB 0.390 30.090 29.762 -0.104 0.000 1.413 137 H HN 0.378 nan 8.280 nan 0.000 0.465 138 L N 0.000 120.978 121.223 -0.408 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.659 54.840 -0.301 0.000 0.813 138 L CB 0.000 41.934 42.059 -0.208 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502