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 2r19_1_A DATA FIRST_RESID 28 DATA SEQUENCE VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTQGTIKI NADKVVVTRP DATA SEQUENCE GXXQGKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA DATA SEQUENCE YLQQVDSNIK GDKITYLVKE QKMQAFSDKG KRVTTVL 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.112 176.094 0.030 0.000 1.182 28 V CA 0.000 62.316 62.300 0.027 0.000 1.235 28 V CB 0.000 31.836 31.823 0.022 0.000 1.184 29 T N 0.751 115.319 114.554 0.023 0.000 2.788 29 T HA -0.014 4.335 4.350 -0.001 0.000 0.268 29 T C 1.558 176.264 174.700 0.010 0.000 1.044 29 T CA 1.845 63.956 62.100 0.018 0.000 1.139 29 T CB -0.544 68.332 68.868 0.013 0.000 0.867 29 T HN 1.668 nan 8.240 nan 0.000 0.454 30 G N 0.881 109.686 108.800 0.010 0.000 2.848 30 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.208 30 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.208 30 G C 1.054 175.956 174.900 0.003 0.000 1.152 30 G CA 0.283 45.386 45.100 0.005 0.000 0.789 30 G HN 0.417 nan 8.290 nan 0.000 0.531 31 D N 1.070 121.473 120.400 0.005 0.000 2.221 31 D HA -0.141 4.498 4.640 -0.001 0.000 0.204 31 D C 2.861 179.148 176.300 -0.021 0.000 0.982 31 D CA 1.707 55.707 54.000 -0.000 0.000 0.857 31 D CB -0.279 40.526 40.800 0.009 0.000 0.934 31 D HN 0.479 nan 8.370 nan 0.000 0.475 32 T N -1.512 113.023 114.554 -0.032 0.000 2.962 32 T HA -0.115 4.235 4.350 -0.001 0.000 0.270 32 T C 1.118 175.802 174.700 -0.027 0.000 1.088 32 T CA 0.828 62.899 62.100 -0.048 0.000 1.127 32 T CB 0.016 68.854 68.868 -0.051 0.000 0.883 32 T HN -0.083 nan 8.240 nan 0.000 0.493 33 D N 1.018 121.410 120.400 -0.013 0.000 2.340 33 D HA 0.131 4.770 4.640 -0.001 0.000 0.217 33 D C 0.498 176.798 176.300 0.000 0.000 1.081 33 D CA 0.124 54.121 54.000 -0.005 0.000 0.842 33 D CB 0.135 40.933 40.800 -0.002 0.000 0.934 33 D HN 0.444 nan 8.370 nan 0.000 0.511 34 Q N 0.946 120.746 119.800 0.000 0.000 2.227 34 Q HA 0.362 4.701 4.340 -0.001 0.000 0.245 34 Q C -2.278 173.730 176.000 0.013 0.000 0.926 34 Q CA -2.005 53.803 55.803 0.008 0.000 0.895 34 Q CB 0.746 29.490 28.738 0.010 0.000 1.230 34 Q HN -0.013 nan 8.270 nan 0.000 0.450 35 P HA 0.087 nan 4.420 nan 0.000 0.269 35 P C -0.654 176.671 177.300 0.042 0.000 1.215 35 P CA -0.110 63.010 63.100 0.033 0.000 0.780 35 P CB 0.358 32.084 31.700 0.043 0.000 0.898 36 I N 2.307 122.902 120.570 0.040 0.000 2.304 36 I HA 0.198 4.368 4.170 -0.001 0.000 0.291 36 I C 0.596 176.740 176.117 0.045 0.000 1.018 36 I CA -0.108 61.215 61.300 0.038 0.000 1.260 36 I CB 0.020 38.036 38.000 0.027 0.000 1.390 36 I HN 0.351 nan 8.210 nan 0.000 0.475 37 H N 7.458 126.502 119.070 -0.044 0.000 2.504 37 H HA 0.599 5.155 4.556 -0.000 0.000 0.322 37 H C -1.256 173.997 175.328 -0.125 0.000 1.055 37 H CA -0.617 55.395 56.048 -0.059 0.000 1.231 37 H CB 1.130 30.868 29.762 -0.040 0.000 1.417 37 H HN 0.434 nan 8.280 nan 0.000 0.472 38 I N 4.452 124.818 120.570 -0.341 0.000 2.509 38 I HA 0.221 4.390 4.170 -0.001 0.000 0.293 38 I C -0.071 175.863 176.117 -0.304 0.000 1.020 38 I CA -0.479 60.582 61.300 -0.398 0.000 1.088 38 I CB 2.062 39.496 38.000 -0.943 0.000 1.267 38 I HN 0.475 nan 8.210 nan 0.000 0.430 39 E N 4.260 124.373 120.200 -0.144 0.000 2.195 39 E HA 0.778 5.127 4.350 -0.001 0.000 0.271 39 E C -0.931 175.649 176.600 -0.032 0.000 0.923 39 E CA -0.654 55.716 56.400 -0.050 0.000 0.790 39 E CB 2.213 31.934 29.700 0.035 0.000 1.155 39 E HN 0.716 nan 8.360 nan 0.000 0.402 40 S N 1.033 116.751 115.700 0.029 0.000 2.643 40 S HA 0.255 4.725 4.470 -0.001 0.000 0.270 40 S C -0.261 174.385 174.600 0.077 0.000 1.166 40 S CA -0.791 57.457 58.200 0.080 0.000 0.815 40 S CB 1.292 64.602 63.200 0.184 0.000 1.139 40 S HN 0.335 nan 8.310 nan 0.000 0.472 41 D N 1.060 121.506 120.400 0.076 0.000 2.194 41 D HA 0.121 4.760 4.640 -0.001 0.000 0.204 41 D C 0.606 176.942 176.300 0.060 0.000 0.964 41 D CA 1.352 55.386 54.000 0.057 0.000 0.846 41 D CB 0.062 40.891 40.800 0.048 0.000 0.962 41 D HN 0.681 nan 8.370 nan 0.000 0.490 42 Q N 0.061 119.909 119.800 0.080 0.000 2.575 42 Q HA 0.445 4.785 4.340 -0.001 0.000 0.290 42 Q C -1.605 174.451 176.000 0.095 0.000 0.963 42 Q CA -0.860 54.984 55.803 0.069 0.000 0.783 42 Q CB 1.859 30.619 28.738 0.037 0.000 1.467 42 Q HN 0.023 nan 8.270 nan 0.000 0.402 43 Q N -0.615 119.212 119.800 0.045 0.000 2.418 43 Q HA 0.715 5.055 4.340 -0.001 0.000 0.282 43 Q C -1.486 174.448 176.000 -0.110 0.000 1.044 43 Q CA -0.682 55.091 55.803 -0.049 0.000 0.813 43 Q CB 2.116 30.862 28.738 0.013 0.000 1.428 43 Q HN 0.744 nan 8.270 nan 0.000 0.402 44 S N 1.607 117.185 115.700 -0.203 0.000 2.561 44 S HA 0.698 5.168 4.470 -0.001 0.000 0.303 44 S C -1.163 173.315 174.600 -0.204 0.000 1.110 44 S CA -0.796 57.312 58.200 -0.153 0.000 1.034 44 S CB 1.028 64.162 63.200 -0.112 0.000 1.010 44 S HN 0.829 nan 8.310 nan 0.000 0.482 45 L N 3.387 124.528 121.223 -0.136 0.000 2.318 45 L HA 0.504 4.844 4.340 -0.001 0.000 0.277 45 L C -0.887 175.941 176.870 -0.070 0.000 1.008 45 L CA -0.334 54.435 54.840 -0.118 0.000 0.846 45 L CB 0.999 43.009 42.059 -0.081 0.000 1.220 45 L HN 0.820 nan 8.230 nan 0.000 0.423 46 D N 5.772 126.132 120.400 -0.066 0.000 2.393 46 D HA 0.154 4.793 4.640 -0.001 0.000 0.232 46 D C 0.778 177.062 176.300 -0.027 0.000 1.192 46 D CA -0.352 53.623 54.000 -0.041 0.000 0.882 46 D CB 1.245 42.023 40.800 -0.038 0.000 1.038 46 D HN 0.674 nan 8.370 nan 0.000 0.499 47 M N 2.041 121.630 119.600 -0.019 0.000 2.541 47 M HA 0.084 4.564 4.480 -0.001 0.000 0.252 47 M C 1.752 178.049 176.300 -0.006 0.000 1.125 47 M CA 0.133 55.427 55.300 -0.010 0.000 1.091 47 M CB 0.176 32.772 32.600 -0.007 0.000 1.420 47 M HN 0.131 nan 8.290 nan 0.000 0.486 48 Q N 2.138 121.934 119.800 -0.008 0.000 1.969 48 Q HA 0.058 4.397 4.340 -0.001 0.000 0.198 48 Q C 1.876 177.874 176.000 -0.003 0.000 0.978 48 Q CA 2.192 57.992 55.803 -0.005 0.000 0.830 48 Q CB -0.513 28.221 28.738 -0.007 0.000 0.896 48 Q HN 0.562 nan 8.270 nan 0.000 0.431 49 G N -0.549 108.248 108.800 -0.005 0.000 3.327 49 G HA2 0.007 3.966 3.960 -0.001 0.000 0.240 49 G HA3 0.007 3.966 3.960 -0.001 0.000 0.240 49 G C -0.607 174.293 174.900 0.000 0.000 1.222 49 G CA -0.016 45.083 45.100 -0.002 0.000 0.871 49 G HN 0.605 nan 8.290 nan 0.000 0.525 50 N N -1.018 117.682 118.700 0.000 0.000 2.700 50 N HA -0.160 4.580 4.740 -0.001 0.000 0.265 50 N C -0.807 174.707 175.510 0.006 0.000 0.975 50 N CA 0.447 53.500 53.050 0.005 0.000 0.800 50 N CB -0.447 38.047 38.487 0.012 0.000 0.908 50 N HN 0.172 nan 8.380 nan 0.000 0.551 51 V N 0.216 120.124 119.914 -0.010 0.000 2.709 51 V HA 0.594 4.713 4.120 -0.001 0.000 0.308 51 V C 0.039 176.091 176.094 -0.070 0.000 1.062 51 V CA -0.904 61.385 62.300 -0.018 0.000 0.901 51 V CB 2.294 34.107 31.823 -0.015 0.000 1.003 51 V HN -0.018 nan 8.190 nan 0.000 0.425 52 V N 2.336 122.190 119.914 -0.101 0.000 2.487 52 V HA 0.646 4.766 4.120 -0.001 0.000 0.298 52 V C -0.074 175.737 176.094 -0.472 0.000 1.028 52 V CA -0.402 61.708 62.300 -0.317 0.000 0.860 52 V CB 1.885 33.530 31.823 -0.297 0.000 0.991 52 V HN 0.897 nan 8.190 nan 0.000 0.427 53 T N 5.139 119.341 114.554 -0.587 0.000 2.792 53 T HA 0.743 5.093 4.350 -0.001 0.000 0.280 53 T C -0.816 173.525 174.700 -0.597 0.000 0.990 53 T CA -0.106 61.744 62.100 -0.417 0.000 0.960 53 T CB 0.781 69.547 68.868 -0.169 0.000 0.939 53 T HN 0.362 nan 8.240 nan 0.000 0.439 54 F N 1.877 121.855 119.950 0.047 0.000 2.495 54 F HA 0.659 5.186 4.527 -0.000 0.000 0.327 54 F C 0.864 176.692 175.800 0.047 0.000 1.103 54 F CA -0.897 57.128 58.000 0.041 0.000 0.949 54 F CB 2.088 41.116 39.000 0.045 0.000 1.142 54 F HN 0.514 nan 8.300 nan 0.000 0.457 55 T N -1.115 113.559 114.554 0.199 0.000 2.906 55 T HA 0.784 5.133 4.350 -0.001 0.000 0.295 55 T C -0.263 174.505 174.700 0.113 0.000 1.061 55 T CA -0.849 61.331 62.100 0.133 0.000 1.000 55 T CB 1.601 70.513 68.868 0.074 0.000 1.103 55 T HN 1.413 nan 8.240 nan 0.000 0.486 56 G N 2.009 110.865 108.800 0.092 0.000 3.110 56 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.506 56 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.506 56 G C -0.178 174.762 174.900 0.067 0.000 1.077 56 G CA -0.501 44.640 45.100 0.069 0.000 0.960 56 G HN 1.502 nan 8.290 nan 0.000 0.434 57 N N -2.300 116.436 118.700 0.059 0.000 2.699 57 N HA -0.176 4.564 4.740 -0.001 0.000 0.256 57 N C 0.610 176.149 175.510 0.048 0.000 0.993 57 N CA 1.147 54.226 53.050 0.049 0.000 0.759 57 N CB -0.860 37.649 38.487 0.036 0.000 0.906 57 N HN 1.177 nan 8.380 nan 0.000 0.541 58 V N 0.502 120.453 119.914 0.062 0.000 2.572 58 V HA 0.174 4.293 4.120 -0.001 0.000 0.291 58 V C 1.049 177.150 176.094 0.013 0.000 1.039 58 V CA 0.026 62.348 62.300 0.038 0.000 1.055 58 V CB 0.605 32.474 31.823 0.077 0.000 0.969 58 V HN 0.257 nan 8.190 nan 0.000 0.482 59 I N 5.334 125.892 120.570 -0.020 0.000 2.420 59 I HA 0.361 4.530 4.170 -0.001 0.000 0.282 59 I C -0.439 175.655 176.117 -0.038 0.000 1.019 59 I CA -0.533 60.761 61.300 -0.010 0.000 1.130 59 I CB 1.662 39.666 38.000 0.006 0.000 1.262 59 I HN 0.287 nan 8.210 nan 0.000 0.454 60 V N 4.940 124.835 119.914 -0.032 0.000 2.407 60 V HA 0.488 4.608 4.120 -0.001 0.000 0.278 60 V C 0.355 176.461 176.094 0.020 0.000 1.037 60 V CA -0.275 62.000 62.300 -0.041 0.000 0.900 60 V CB 1.593 33.398 31.823 -0.030 0.000 0.983 60 V HN 0.841 nan 8.190 nan 0.000 0.459 61 T N 2.264 116.840 114.554 0.036 0.000 2.879 61 T HA 0.631 4.981 4.350 -0.001 0.000 0.290 61 T C -0.866 173.861 174.700 0.045 0.000 0.993 61 T CA -0.710 61.412 62.100 0.037 0.000 0.975 61 T CB 1.671 70.538 68.868 -0.002 0.000 0.981 61 T HN 0.658 nan 8.240 nan 0.000 0.439 62 Q N 2.617 122.442 119.800 0.042 0.000 2.337 62 Q HA 0.503 4.842 4.340 -0.001 0.000 0.260 62 Q C 0.787 176.805 176.000 0.030 0.000 0.982 62 Q CA 0.094 55.916 55.803 0.031 0.000 0.734 62 Q CB 0.674 29.421 28.738 0.014 0.000 1.272 62 Q HN 1.340 nan 8.270 nan 0.000 0.461 63 G N 2.290 111.105 108.800 0.025 0.000 2.596 63 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.304 63 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.304 63 G C 0.561 175.487 174.900 0.042 0.000 1.189 63 G CA 0.784 45.900 45.100 0.026 0.000 0.986 63 G HN 1.002 nan 8.290 nan 0.000 0.548 64 T N -0.633 113.958 114.554 0.061 0.000 3.186 64 T HA 0.622 4.972 4.350 -0.001 0.000 0.257 64 T C 0.826 175.614 174.700 0.148 0.000 1.029 64 T CA 0.330 62.494 62.100 0.107 0.000 0.916 64 T CB -0.307 68.616 68.868 0.091 0.000 1.041 64 T HN 0.606 nan 8.240 nan 0.000 0.562 65 I N 1.931 122.569 120.570 0.113 0.000 2.331 65 I HA 0.423 4.593 4.170 -0.001 0.000 0.292 65 I C -0.140 176.057 176.117 0.132 0.000 0.998 65 I CA -0.820 60.557 61.300 0.129 0.000 1.267 65 I CB 1.267 39.348 38.000 0.134 0.000 1.386 65 I HN 0.053 nan 8.210 nan 0.000 0.476 66 K N 7.252 127.746 120.400 0.156 0.000 2.378 66 K HA 0.713 5.032 4.320 -0.001 0.000 0.252 66 K C -1.224 175.445 176.600 0.116 0.000 0.931 66 K CA -0.716 55.628 56.287 0.095 0.000 0.794 66 K CB 2.779 35.286 32.500 0.013 0.000 1.181 66 K HN 0.372 nan 8.250 nan 0.000 0.425 67 I N 2.061 122.698 120.570 0.111 0.000 2.569 67 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 67 I C -0.970 175.204 176.117 0.095 0.000 1.088 67 I CA -0.667 60.722 61.300 0.148 0.000 1.047 67 I CB 1.973 40.081 38.000 0.179 0.000 1.237 67 I HN 0.644 nan 8.210 nan 0.000 0.421 68 N N 4.292 123.053 118.700 0.101 0.000 2.284 68 N HA 0.828 5.568 4.740 -0.001 0.000 0.300 68 N C -0.868 174.699 175.510 0.095 0.000 1.047 68 N CA -0.380 52.716 53.050 0.077 0.000 0.821 68 N CB 3.258 41.780 38.487 0.058 0.000 1.337 68 N HN 0.787 nan 8.380 nan 0.000 0.482 69 A N 0.933 123.808 122.820 0.092 0.000 2.586 69 A HA 0.319 4.638 4.320 -0.001 0.000 0.290 69 A C -0.346 177.307 177.584 0.115 0.000 1.086 69 A CA -0.570 51.534 52.037 0.112 0.000 0.665 69 A CB 1.034 20.113 19.000 0.133 0.000 1.279 69 A HN 0.511 nan 8.150 nan 0.000 0.423 70 D N 0.034 120.512 120.400 0.129 0.000 2.149 70 D HA 0.037 4.677 4.640 -0.001 0.000 0.201 70 D C 0.442 176.828 176.300 0.143 0.000 0.972 70 D CA 1.528 55.599 54.000 0.118 0.000 0.835 70 D CB 0.322 41.184 40.800 0.104 0.000 0.966 70 D HN 0.492 nan 8.370 nan 0.000 0.476 71 K N 0.215 120.736 120.400 0.201 0.000 2.464 71 K HA 0.471 4.791 4.320 -0.001 0.000 0.253 71 K C -1.758 175.037 176.600 0.324 0.000 0.933 71 K CA -0.535 55.891 56.287 0.231 0.000 0.801 71 K CB 2.562 35.166 32.500 0.173 0.000 1.271 71 K HN -0.304 nan 8.250 nan 0.000 0.430 72 V N 3.359 123.470 119.914 0.329 0.000 2.841 72 V HA 0.486 4.605 4.120 -0.001 0.000 0.310 72 V C -1.127 175.191 176.094 0.373 0.000 1.090 72 V CA -0.876 61.636 62.300 0.353 0.000 0.930 72 V CB 2.100 34.110 31.823 0.312 0.000 1.014 72 V HN 0.565 nan 8.190 nan 0.000 0.425 73 V N 4.531 124.629 119.914 0.308 0.000 2.444 73 V HA 0.605 4.725 4.120 -0.001 0.000 0.294 73 V C -0.477 175.750 176.094 0.222 0.000 1.022 73 V CA -0.675 61.756 62.300 0.218 0.000 0.850 73 V CB 1.879 33.816 31.823 0.191 0.000 0.992 73 V HN 0.651 nan 8.190 nan 0.000 0.426 74 V N 4.513 124.558 119.914 0.219 0.000 2.604 74 V HA 0.791 4.911 4.120 -0.001 0.000 0.305 74 V C -0.288 175.879 176.094 0.121 0.000 1.043 74 V CA 0.250 62.666 62.300 0.194 0.000 0.888 74 V CB 2.401 34.380 31.823 0.260 0.000 0.995 74 V HN 0.948 nan 8.190 nan 0.000 0.429 75 T N 7.401 122.014 114.554 0.097 0.000 2.841 75 T HA 0.541 4.891 4.350 -0.001 0.000 0.285 75 T C -0.458 174.275 174.700 0.055 0.000 0.991 75 T CA -0.505 61.635 62.100 0.068 0.000 0.966 75 T CB 1.019 69.931 68.868 0.072 0.000 0.962 75 T HN 0.729 nan 8.240 nan 0.000 0.438 76 R N 3.158 123.683 120.500 0.042 0.000 2.505 76 R HA 0.269 4.609 4.340 -0.001 0.000 0.284 76 R C -2.808 173.507 176.300 0.024 0.000 1.324 76 R CA -1.889 54.230 56.100 0.030 0.000 1.432 76 R CB 0.637 30.954 30.300 0.029 0.000 1.107 76 R HN 0.312 nan 8.270 nan 0.000 0.587 77 P HA 0.009 nan 4.420 nan 0.000 0.252 77 P C 0.176 177.484 177.300 0.014 0.000 1.183 77 P CA 0.853 63.965 63.100 0.020 0.000 0.973 77 P CB 0.542 32.257 31.700 0.023 0.000 0.990 82 G N 1.638 110.433 108.800 -0.009 0.000 2.479 82 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.220 82 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.220 82 G C 1.380 176.271 174.900 -0.015 0.000 1.115 82 G CA 1.511 46.602 45.100 -0.015 0.000 0.757 82 G HN 0.580 nan 8.290 nan 0.000 0.560 83 K N 0.653 121.050 120.400 -0.005 0.000 2.500 83 K HA 0.393 4.712 4.320 -0.001 0.000 0.206 83 K C 0.526 177.130 176.600 0.007 0.000 1.034 83 K CA 0.179 56.468 56.287 0.003 0.000 1.179 83 K CB -0.283 32.223 32.500 0.010 0.000 0.884 83 K HN 0.574 nan 8.250 nan 0.000 0.493 84 E N 0.422 120.617 120.200 -0.009 0.000 2.413 84 E HA 0.248 4.597 4.350 -0.001 0.000 0.263 84 E C -1.080 175.516 176.600 -0.007 0.000 1.015 84 E CA -0.036 56.360 56.400 -0.007 0.000 0.916 84 E CB 0.782 30.462 29.700 -0.032 0.000 0.947 84 E HN 0.124 nan 8.360 nan 0.000 0.440 85 V N 6.104 126.039 119.914 0.036 0.000 2.638 85 V HA 0.365 4.484 4.120 -0.001 0.000 0.306 85 V C -0.389 175.773 176.094 0.113 0.000 1.052 85 V CA -0.647 61.699 62.300 0.076 0.000 0.885 85 V CB 1.688 33.606 31.823 0.158 0.000 0.999 85 V HN 0.564 nan 8.190 nan 0.000 0.424 86 I N 3.949 124.594 120.570 0.125 0.000 2.389 86 I HA 0.493 4.663 4.170 -0.001 0.000 0.288 86 I C -0.827 175.414 176.117 0.207 0.000 0.999 86 I CA -0.366 61.030 61.300 0.160 0.000 1.129 86 I CB 1.683 39.761 38.000 0.131 0.000 1.288 86 I HN 0.494 nan 8.210 nan 0.000 0.444 87 D N 5.461 125.968 120.400 0.178 0.000 2.391 87 D HA 0.518 5.158 4.640 -0.001 0.000 0.245 87 D C -0.205 176.085 176.300 -0.018 0.000 1.069 87 D CA -0.170 53.863 54.000 0.055 0.000 0.831 87 D CB 2.700 43.534 40.800 0.058 0.000 1.204 87 D HN 0.715 nan 8.370 nan 0.000 0.503 88 G N 1.387 110.059 108.800 -0.213 0.000 2.566 88 G HA2 0.555 4.514 3.960 -0.001 0.000 0.311 88 G HA3 0.555 4.514 3.960 -0.001 0.000 0.311 88 G C -1.563 173.114 174.900 -0.371 0.000 1.322 88 G CA -0.477 44.550 45.100 -0.121 0.000 0.969 88 G HN 0.302 nan 8.290 nan 0.000 0.490 89 Y N 0.406 120.760 120.300 0.089 0.000 2.361 89 Y HA 0.699 5.249 4.550 -0.001 0.000 0.337 89 Y C 0.648 176.591 175.900 0.071 0.000 0.965 89 Y CA -0.501 57.642 58.100 0.071 0.000 1.091 89 Y CB 2.841 41.335 38.460 0.056 0.000 1.182 89 Y HN 0.870 nan 8.280 nan 0.000 0.450 90 G N 0.035 108.947 108.800 0.186 0.000 2.660 90 G HA2 0.475 4.435 3.960 -0.001 0.000 0.290 90 G HA3 0.475 4.435 3.960 -0.001 0.000 0.290 90 G C -0.064 174.902 174.900 0.111 0.000 1.432 90 G CA -0.288 44.892 45.100 0.133 0.000 0.807 90 G HN 0.594 nan 8.290 nan 0.000 0.485 91 K N -0.234 120.215 120.400 0.082 0.000 1.991 91 K HA 0.182 4.501 4.320 -0.001 0.000 0.207 91 K C 0.371 177.006 176.600 0.059 0.000 1.045 91 K CA 2.353 58.678 56.287 0.063 0.000 0.937 91 K CB -1.699 30.825 32.500 0.041 0.000 0.720 91 K HN 0.484 nan 8.250 nan 0.000 0.438 92 P HA 0.271 nan 4.420 nan 0.000 0.228 92 P C -0.063 177.307 177.300 0.116 0.000 1.166 92 P CA 0.549 63.672 63.100 0.039 0.000 0.812 92 P CB 0.165 31.816 31.700 -0.082 0.000 0.857 93 A N 0.762 123.645 122.820 0.104 0.000 1.510 93 A HA 0.012 4.332 4.320 -0.001 0.000 0.308 93 A C 0.516 178.205 177.584 0.175 0.000 1.141 93 A CA 1.033 53.145 52.037 0.125 0.000 1.400 93 A CB -1.794 17.270 19.000 0.107 0.000 0.751 93 A HN 0.470 nan 8.150 nan 0.000 0.167 94 T N 0.793 115.451 114.554 0.173 0.000 2.918 94 T HA 0.778 5.128 4.350 -0.001 0.000 0.286 94 T C -0.496 174.369 174.700 0.276 0.000 1.026 94 T CA -0.182 62.053 62.100 0.225 0.000 1.031 94 T CB 1.729 70.694 68.868 0.162 0.000 1.046 94 T HN 1.691 nan 8.240 nan 0.000 0.479 95 F N 2.155 122.188 119.950 0.138 0.000 2.565 95 F HA 0.729 5.255 4.527 -0.000 0.000 0.313 95 F C -1.927 173.983 175.800 0.184 0.000 1.091 95 F CA -1.545 56.533 58.000 0.131 0.000 0.915 95 F CB 1.913 40.949 39.000 0.061 0.000 1.208 95 F HN 0.828 nan 8.300 nan 0.000 0.453 96 Y N 5.057 124.810 120.300 -0.912 0.000 2.479 96 Y HA 0.515 5.065 4.550 -0.001 0.000 0.338 96 Y C -1.687 173.727 175.900 -0.810 0.000 1.055 96 Y CA -0.451 57.183 58.100 -0.777 0.000 1.023 96 Y CB 1.561 39.845 38.460 -0.294 0.000 1.287 96 Y HN 0.824 nan 8.280 nan 0.000 0.447 97 Q N 6.197 125.205 119.800 -1.319 0.000 2.327 97 Q HA 0.432 4.771 4.340 -0.001 0.000 0.265 97 Q C -1.791 173.810 176.000 -0.665 0.000 0.993 97 Q CA -1.026 54.374 55.803 -0.671 0.000 0.885 97 Q CB 1.857 30.493 28.738 -0.170 0.000 1.379 97 Q HN 0.835 nan 8.270 nan 0.000 0.408 98 M N 2.701 122.075 119.600 -0.376 0.000 2.238 98 M HA 0.253 4.733 4.480 -0.001 0.000 0.347 98 M C -0.907 175.344 176.300 -0.081 0.000 1.173 98 M CA 0.602 55.791 55.300 -0.186 0.000 1.147 98 M CB 0.854 33.444 32.600 -0.018 0.000 1.547 98 M HN 0.574 nan 8.290 nan 0.000 0.455 99 Q N 2.042 121.815 119.800 -0.045 0.000 2.240 99 Q HA 0.271 4.611 4.340 -0.001 0.000 0.260 99 Q C 0.310 176.316 176.000 0.010 0.000 1.018 99 Q CA -0.489 55.317 55.803 0.005 0.000 0.898 99 Q CB 0.869 29.622 28.738 0.026 0.000 1.301 99 Q HN 0.664 nan 8.270 nan 0.000 0.469 100 D N 0.611 121.022 120.400 0.019 0.000 2.178 100 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 100 D C 0.769 177.078 176.300 0.014 0.000 0.980 100 D CA 1.168 55.178 54.000 0.016 0.000 0.842 100 D CB -0.037 40.773 40.800 0.017 0.000 0.948 100 D HN 0.575 nan 8.370 nan 0.000 0.472 101 N N -0.634 118.074 118.700 0.014 0.000 2.362 101 N HA 0.182 4.922 4.740 -0.001 0.000 0.211 101 N C 1.188 176.704 175.510 0.010 0.000 1.170 101 N CA 0.590 53.648 53.050 0.012 0.000 0.828 101 N CB 0.240 38.734 38.487 0.013 0.000 1.034 101 N HN 0.046 nan 8.380 nan 0.000 0.475 102 G N -0.334 108.472 108.800 0.010 0.000 2.175 102 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.265 102 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.265 102 G C -0.253 174.652 174.900 0.008 0.000 0.979 102 G CA 0.403 45.509 45.100 0.011 0.000 0.663 102 G HN 0.504 nan 8.290 nan 0.000 0.533 103 K N 1.619 122.019 120.400 -0.001 0.000 2.240 103 K HA 0.453 4.773 4.320 -0.001 0.000 0.271 103 K C -2.402 174.172 176.600 -0.044 0.000 1.018 103 K CA -1.897 54.384 56.287 -0.010 0.000 0.874 103 K CB 2.174 34.669 32.500 -0.008 0.000 1.098 103 K HN 0.087 nan 8.250 nan 0.000 0.458 104 P HA 0.088 nan 4.420 nan 0.000 0.284 104 P C -0.539 176.639 177.300 -0.204 0.000 1.253 104 P CA -0.490 62.486 63.100 -0.206 0.000 0.800 104 P CB 1.029 32.646 31.700 -0.138 0.000 0.961 105 V N 3.451 123.195 119.914 -0.284 0.000 2.439 105 V HA 0.325 4.445 4.120 -0.001 0.000 0.282 105 V C 0.526 176.454 176.094 -0.277 0.000 1.039 105 V CA -0.168 62.029 62.300 -0.172 0.000 0.913 105 V CB 0.552 32.429 31.823 0.091 0.000 0.983 105 V HN 0.545 nan 8.190 nan 0.000 0.460 106 E N 2.712 122.854 120.200 -0.097 0.000 2.340 106 E HA 0.823 5.173 4.350 -0.001 0.000 0.273 106 E C -0.183 176.477 176.600 0.101 0.000 0.891 106 E CA -0.818 55.591 56.400 0.015 0.000 0.757 106 E CB 2.791 32.567 29.700 0.127 0.000 1.231 106 E HN 0.879 nan 8.360 nan 0.000 0.439 107 G N 1.345 110.283 108.800 0.230 0.000 2.523 107 G HA2 0.461 4.420 3.960 -0.001 0.000 0.291 107 G HA3 0.461 4.420 3.960 -0.001 0.000 0.291 107 G C -1.704 173.362 174.900 0.276 0.000 1.450 107 G CA -0.714 44.490 45.100 0.174 0.000 0.790 107 G HN 0.647 nan 8.290 nan 0.000 0.496 108 H N -1.355 117.843 119.070 0.214 0.000 3.016 108 H HA 0.886 5.441 4.556 -0.001 0.000 0.362 108 H C -0.640 174.761 175.328 0.122 0.000 1.233 108 H CA -0.646 55.500 56.048 0.163 0.000 1.124 108 H CB 1.685 31.535 29.762 0.147 0.000 1.850 108 H HN 1.709 nan 8.280 nan 0.000 0.549 109 A N 0.755 123.709 122.820 0.223 0.000 2.540 109 A HA 0.400 4.719 4.320 -0.001 0.000 0.291 109 A C 0.144 177.802 177.584 0.122 0.000 1.083 109 A CA -0.089 52.029 52.037 0.136 0.000 0.650 109 A CB 0.895 19.920 19.000 0.042 0.000 1.292 109 A HN 0.587 nan 8.150 nan 0.000 0.435 110 S N -0.814 114.943 115.700 0.095 0.000 2.387 110 S HA 0.071 4.541 4.470 -0.001 0.000 0.226 110 S C 0.868 175.508 174.600 0.067 0.000 1.026 110 S CA 1.687 59.944 58.200 0.095 0.000 0.972 110 S CB -0.020 63.238 63.200 0.096 0.000 0.814 110 S HN 1.002 nan 8.310 nan 0.000 0.477 111 Q N 0.487 120.289 119.800 0.002 0.000 2.356 111 Q HA 0.664 5.003 4.340 -0.001 0.000 0.270 111 Q C -1.292 174.625 176.000 -0.138 0.000 1.058 111 Q CA -0.703 55.015 55.803 -0.142 0.000 0.802 111 Q CB 1.758 30.428 28.738 -0.114 0.000 1.303 111 Q HN 0.459 nan 8.270 nan 0.000 0.444 112 M N 3.701 123.180 119.600 -0.202 0.000 2.267 112 M HA 0.443 4.922 4.480 -0.001 0.000 0.289 112 M C -1.943 174.311 176.300 -0.077 0.000 1.043 112 M CA -0.376 54.851 55.300 -0.121 0.000 0.928 112 M CB 2.068 34.636 32.600 -0.054 0.000 1.613 112 M HN 1.063 nan 8.290 nan 0.000 0.450 113 H N 4.526 123.477 119.070 -0.198 0.000 2.744 113 H HA 0.355 4.910 4.556 -0.001 0.000 0.339 113 H C -2.413 172.845 175.328 -0.115 0.000 1.004 113 H CA -0.439 55.532 56.048 -0.128 0.000 1.257 113 H CB 1.514 31.207 29.762 -0.115 0.000 1.552 113 H HN 0.692 nan 8.280 nan 0.000 0.522 114 Y N 4.730 124.838 120.300 -0.321 0.000 2.338 114 Y HA 0.204 4.754 4.550 -0.001 0.000 0.328 114 Y C -0.780 174.938 175.900 -0.304 0.000 0.965 114 Y CA -1.231 56.671 58.100 -0.330 0.000 1.208 114 Y CB 1.177 39.538 38.460 -0.166 0.000 1.132 114 Y HN 0.641 nan 8.280 nan 0.000 0.469 115 E N 6.910 127.175 120.200 0.110 0.000 1.993 115 E HA 0.129 4.478 4.350 -0.001 0.000 0.271 115 E C 0.366 177.027 176.600 0.103 0.000 1.008 115 E CA -0.210 56.215 56.400 0.040 0.000 0.814 115 E CB 1.023 30.747 29.700 0.039 0.000 1.098 115 E HN 0.632 nan 8.360 nan 0.000 0.407 116 L N 2.152 123.312 121.223 -0.105 0.000 2.265 116 L HA -0.167 4.173 4.340 -0.001 0.000 0.215 116 L C 2.251 179.100 176.870 -0.035 0.000 1.117 116 L CA 1.401 56.135 54.840 -0.176 0.000 0.782 116 L CB -0.501 41.373 42.059 -0.308 0.000 0.914 116 L HN 0.581 nan 8.230 nan 0.000 0.441 117 A N -0.005 122.810 122.820 -0.010 0.000 1.933 117 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 117 A C 2.319 179.912 177.584 0.015 0.000 1.175 117 A CA 2.087 54.125 52.037 0.001 0.000 0.628 117 A CB -0.558 18.445 19.000 0.005 0.000 0.814 117 A HN 0.352 nan 8.150 nan 0.000 0.444 118 K N 0.068 120.493 120.400 0.041 0.000 2.455 118 K HA 0.275 4.595 4.320 -0.001 0.000 0.206 118 K C -0.009 176.641 176.600 0.083 0.000 1.027 118 K CA 0.334 56.641 56.287 0.032 0.000 1.113 118 K CB -0.722 31.776 32.500 -0.003 0.000 0.850 118 K HN 0.490 nan 8.250 nan 0.000 0.503 119 D N 0.128 120.596 120.400 0.113 0.000 2.829 119 D HA -0.189 4.451 4.640 -0.001 0.000 0.219 119 D C -0.655 175.723 176.300 0.131 0.000 1.239 119 D CA 1.050 55.141 54.000 0.151 0.000 0.685 119 D CB -1.058 39.772 40.800 0.050 0.000 0.950 119 D HN 0.516 nan 8.370 nan 0.000 0.398 120 F N 0.500 120.420 119.950 -0.050 0.000 2.557 120 F HA 0.404 4.930 4.527 -0.001 0.000 0.316 120 F C -1.008 174.578 175.800 -0.358 0.000 1.141 120 F CA -0.824 57.047 58.000 -0.214 0.000 0.922 120 F CB 1.581 40.505 39.000 -0.126 0.000 1.194 120 F HN -0.183 nan 8.300 nan 0.000 0.443 121 V N 5.997 125.300 119.914 -1.018 0.000 2.555 121 V HA 0.712 4.831 4.120 -0.001 0.000 0.302 121 V C -0.879 174.647 176.094 -0.947 0.000 1.038 121 V CA -0.919 60.762 62.300 -1.032 0.000 0.887 121 V CB 1.666 32.822 31.823 -1.112 0.000 0.991 121 V HN 0.573 nan 8.190 nan 0.000 0.434 122 V N 5.636 125.148 119.914 -0.670 0.000 2.483 122 V HA 0.522 4.642 4.120 -0.001 0.000 0.297 122 V C -0.551 175.402 176.094 -0.236 0.000 1.027 122 V CA -0.458 61.595 62.300 -0.412 0.000 0.855 122 V CB 1.736 33.397 31.823 -0.270 0.000 0.995 122 V HN 0.673 nan 8.190 nan 0.000 0.424 123 L N 4.214 125.333 121.223 -0.174 0.000 2.305 123 L HA 0.722 5.061 4.340 -0.001 0.000 0.284 123 L C -0.052 176.789 176.870 -0.049 0.000 1.013 123 L CA -0.110 54.662 54.840 -0.112 0.000 0.819 123 L CB 2.060 44.048 42.059 -0.119 0.000 1.227 123 L HN 0.611 nan 8.230 nan 0.000 0.417 124 T N 1.172 115.709 114.554 -0.028 0.000 2.863 124 T HA 0.698 5.047 4.350 -0.001 0.000 0.285 124 T C -0.023 174.694 174.700 0.028 0.000 1.009 124 T CA -0.491 61.611 62.100 0.003 0.000 0.989 124 T CB 1.841 70.709 68.868 -0.000 0.000 1.004 124 T HN 0.941 nan 8.240 nan 0.000 0.455 125 G N 2.980 111.806 108.800 0.042 0.000 3.313 125 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.563 125 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.563 125 G C -0.049 174.894 174.900 0.071 0.000 1.037 125 G CA -0.371 44.763 45.100 0.057 0.000 0.848 125 G HN 1.073 nan 8.290 nan 0.000 0.416 126 N N -1.664 117.078 118.700 0.071 0.000 2.725 126 N HA -0.152 4.587 4.740 -0.001 0.000 0.251 126 N C 0.820 176.379 175.510 0.083 0.000 1.031 126 N CA 0.463 53.565 53.050 0.088 0.000 0.720 126 N CB -0.545 38.009 38.487 0.112 0.000 0.930 126 N HN 1.877 nan 8.380 nan 0.000 0.543 127 A N 0.670 123.515 122.820 0.041 0.000 2.388 127 A HA 0.491 4.811 4.320 -0.001 0.000 0.257 127 A C -0.405 177.156 177.584 -0.038 0.000 1.095 127 A CA 0.088 52.116 52.037 -0.014 0.000 0.791 127 A CB 0.440 19.427 19.000 -0.022 0.000 1.029 127 A HN 0.444 nan 8.150 nan 0.000 0.489 128 Y N 1.110 121.192 120.300 -0.363 0.000 2.504 128 Y HA 0.619 5.168 4.550 -0.001 0.000 0.344 128 Y C -1.537 174.187 175.900 -0.294 0.000 1.023 128 Y CA -1.058 56.811 58.100 -0.386 0.000 1.020 128 Y CB 1.805 39.886 38.460 -0.632 0.000 1.282 128 Y HN 0.730 nan 8.280 nan 0.000 0.454 129 L N 5.897 126.548 121.223 -0.953 0.000 2.513 129 L HA 0.504 4.843 4.340 -0.001 0.000 0.261 129 L C -1.797 174.586 176.870 -0.811 0.000 0.945 129 L CA -0.224 54.209 54.840 -0.677 0.000 0.848 129 L CB 2.299 44.086 42.059 -0.454 0.000 1.334 129 L HN 0.801 nan 8.230 nan 0.000 0.407 130 Q N 2.841 122.328 119.800 -0.523 0.000 2.416 130 Q HA 0.600 4.939 4.340 -0.001 0.000 0.281 130 Q C -1.563 174.305 176.000 -0.221 0.000 1.067 130 Q CA -0.908 54.683 55.803 -0.355 0.000 0.809 130 Q CB 2.227 30.840 28.738 -0.209 0.000 1.418 130 Q HN 0.564 nan 8.270 nan 0.000 0.411 131 Q N 2.529 122.223 119.800 -0.177 0.000 2.616 131 Q HA 0.405 4.745 4.340 -0.001 0.000 0.250 131 Q C -0.493 175.467 176.000 -0.066 0.000 0.991 131 Q CA -0.285 55.446 55.803 -0.120 0.000 0.707 131 Q CB 1.050 29.707 28.738 -0.135 0.000 1.247 131 Q HN 0.790 nan 8.270 nan 0.000 0.491 132 V N 1.632 121.527 119.914 -0.032 0.000 0.686 132 V HA -0.508 3.612 4.120 -0.001 0.000 0.092 132 V C 1.380 177.470 176.094 -0.006 0.000 0.856 132 V CA 2.264 64.560 62.300 -0.007 0.000 3.113 132 V CB -1.437 30.383 31.823 -0.005 0.000 0.236 132 V HN 0.989 nan 8.190 nan 0.000 0.173 133 D N 0.657 121.051 120.400 -0.012 0.000 2.234 133 D HA 0.053 4.692 4.640 -0.001 0.000 0.205 133 D C 1.007 177.294 176.300 -0.021 0.000 0.962 133 D CA 1.255 55.250 54.000 -0.008 0.000 0.855 133 D CB -0.160 40.636 40.800 -0.007 0.000 0.951 133 D HN 0.535 nan 8.370 nan 0.000 0.500 134 S N 0.231 115.904 115.700 -0.045 0.000 2.601 134 S HA 0.511 4.980 4.470 -0.001 0.000 0.271 134 S C -0.003 174.529 174.600 -0.114 0.000 1.305 134 S CA -0.563 57.593 58.200 -0.073 0.000 1.022 134 S CB 0.762 63.910 63.200 -0.087 0.000 0.940 134 S HN 0.620 nan 8.310 nan 0.000 0.525 135 N N 0.636 119.254 118.700 -0.137 0.000 3.227 135 N HA 0.619 5.358 4.740 -0.001 0.000 0.241 135 N C -1.609 173.774 175.510 -0.211 0.000 1.480 135 N CA -0.756 52.156 53.050 -0.231 0.000 0.886 135 N CB 0.633 39.010 38.487 -0.184 0.000 1.406 135 N HN 0.558 nan 8.380 nan 0.000 0.514 136 I N -2.266 118.121 120.570 -0.305 0.000 2.908 136 I HA 0.746 4.916 4.170 -0.001 0.000 0.300 136 I C -1.544 174.465 176.117 -0.180 0.000 1.385 136 I CA -0.455 60.725 61.300 -0.201 0.000 1.004 136 I CB 1.888 39.764 38.000 -0.208 0.000 1.309 136 I HN 1.048 nan 8.210 nan 0.000 0.449 137 K N 3.123 123.493 120.400 -0.050 0.000 2.469 137 K HA 0.967 5.287 4.320 -0.001 0.000 0.254 137 K C -0.735 175.867 176.600 0.002 0.000 0.939 137 K CA -0.110 56.194 56.287 0.029 0.000 0.812 137 K CB 1.847 34.431 32.500 0.140 0.000 1.301 137 K HN 1.219 nan 8.250 nan 0.000 0.433 138 G N -0.318 108.493 108.800 0.019 0.000 2.441 138 G HA2 0.384 4.343 3.960 -0.001 0.000 0.294 138 G HA3 0.384 4.343 3.960 -0.001 0.000 0.294 138 G C -0.597 174.334 174.900 0.052 0.000 1.393 138 G CA -0.049 45.070 45.100 0.032 0.000 0.796 138 G HN 0.455 nan 8.290 nan 0.000 0.494 139 D N -0.520 119.922 120.400 0.071 0.000 2.269 139 D HA 0.012 4.652 4.640 -0.001 0.000 0.208 139 D C 0.627 176.972 176.300 0.076 0.000 0.963 139 D CA 1.139 55.181 54.000 0.070 0.000 0.864 139 D CB 0.651 41.493 40.800 0.070 0.000 0.936 139 D HN 0.286 nan 8.370 nan 0.000 0.505 140 K N 0.963 121.435 120.400 0.120 0.000 2.581 140 K HA 0.236 4.556 4.320 -0.001 0.000 0.249 140 K C -1.664 175.069 176.600 0.221 0.000 0.966 140 K CA -0.495 55.870 56.287 0.130 0.000 0.811 140 K CB 1.828 34.384 32.500 0.094 0.000 1.223 140 K HN -0.229 nan 8.250 nan 0.000 0.438 141 I N 2.783 123.410 120.570 0.095 0.000 2.412 141 I HA 0.326 4.495 4.170 -0.001 0.000 0.296 141 I C 0.204 176.343 176.117 0.037 0.000 0.987 141 I CA -0.580 60.754 61.300 0.056 0.000 1.180 141 I CB 1.609 39.563 38.000 -0.076 0.000 1.340 141 I HN 0.533 nan 8.210 nan 0.000 0.455 142 T N 6.401 121.028 114.554 0.121 0.000 2.829 142 T HA 0.504 4.854 4.350 -0.001 0.000 0.280 142 T C -1.248 173.514 174.700 0.103 0.000 0.999 142 T CA -0.417 61.733 62.100 0.082 0.000 0.983 142 T CB 1.317 70.416 68.868 0.384 0.000 0.968 142 T HN 0.506 nan 8.240 nan 0.000 0.446 143 Y N 4.020 124.191 120.300 -0.215 0.000 2.301 143 Y HA 0.487 5.036 4.550 -0.001 0.000 0.325 143 Y C -1.487 174.370 175.900 -0.071 0.000 1.103 143 Y CA -1.195 56.809 58.100 -0.159 0.000 1.182 143 Y CB 0.702 38.996 38.460 -0.278 0.000 1.139 143 Y HN 0.456 nan 8.280 nan 0.000 0.443 144 L N 7.505 128.789 121.223 0.102 0.000 2.295 144 L HA 0.204 4.543 4.340 -0.001 0.000 0.288 144 L C 0.869 177.574 176.870 -0.276 0.000 1.079 144 L CA -0.502 54.337 54.840 -0.001 0.000 0.830 144 L CB 1.077 43.199 42.059 0.105 0.000 1.200 144 L HN 0.660 nan 8.230 nan 0.000 0.438 145 V N 2.284 121.894 119.914 -0.508 0.000 2.358 145 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 145 V C 2.172 178.179 176.094 -0.145 0.000 1.047 145 V CA 1.387 63.363 62.300 -0.541 0.000 1.035 145 V CB -0.489 31.084 31.823 -0.417 0.000 0.658 145 V HN 0.739 nan 8.190 nan 0.000 0.452 146 K N 0.424 120.780 120.400 -0.074 0.000 2.098 146 K HA -0.009 4.310 4.320 -0.001 0.000 0.203 146 K C 1.966 178.568 176.600 0.004 0.000 1.051 146 K CA 0.914 57.191 56.287 -0.017 0.000 0.957 146 K CB -0.364 32.131 32.500 -0.008 0.000 0.738 146 K HN 0.531 nan 8.250 nan 0.000 0.447 147 E N 1.271 121.474 120.200 0.006 0.000 2.409 147 E HA -0.101 4.249 4.350 -0.001 0.000 0.198 147 E C -0.422 176.208 176.600 0.050 0.000 1.024 147 E CA 0.004 56.418 56.400 0.024 0.000 0.861 147 E CB -0.088 29.625 29.700 0.022 0.000 0.788 147 E HN 0.245 nan 8.360 nan 0.000 0.521 148 Q N -1.072 118.775 119.800 0.078 0.000 2.443 148 Q HA -0.215 4.125 4.340 -0.001 0.000 0.337 148 Q C -0.480 175.601 176.000 0.135 0.000 1.401 148 Q CA 0.946 56.835 55.803 0.144 0.000 0.943 148 Q CB -1.811 26.981 28.738 0.090 0.000 1.177 148 Q HN 0.238 nan 8.270 nan 0.000 0.394 149 K N 0.596 121.102 120.400 0.177 0.000 2.535 149 K HA 0.741 5.061 4.320 -0.001 0.000 0.250 149 K C -0.789 175.917 176.600 0.177 0.000 0.948 149 K CA -0.411 55.948 56.287 0.120 0.000 0.796 149 K CB 1.521 34.070 32.500 0.082 0.000 1.216 149 K HN 0.208 nan 8.250 nan 0.000 0.432 150 M N 1.568 121.212 119.600 0.073 0.000 2.537 150 M HA 0.511 4.991 4.480 -0.001 0.000 0.324 150 M C -0.363 175.921 176.300 -0.026 0.000 1.187 150 M CA -0.709 54.604 55.300 0.022 0.000 0.993 150 M CB 2.293 34.810 32.600 -0.139 0.000 1.666 150 M HN 0.684 nan 8.290 nan 0.000 0.461 151 Q N 0.997 120.775 119.800 -0.038 0.000 2.289 151 Q HA 0.736 5.075 4.340 -0.001 0.000 0.270 151 Q C -1.575 174.251 176.000 -0.290 0.000 1.038 151 Q CA -0.811 54.877 55.803 -0.192 0.000 0.812 151 Q CB 2.677 31.331 28.738 -0.141 0.000 1.300 151 Q HN 0.803 nan 8.270 nan 0.000 0.427 152 A N 2.519 125.062 122.820 -0.461 0.000 2.342 152 A HA 0.884 5.204 4.320 -0.001 0.000 0.323 152 A C -1.364 175.898 177.584 -0.537 0.000 1.125 152 A CA -0.349 51.490 52.037 -0.331 0.000 0.785 152 A CB 0.628 19.525 19.000 -0.171 0.000 1.221 152 A HN 0.560 nan 8.150 nan 0.000 0.463 153 F N 0.716 120.662 119.950 -0.007 0.000 2.593 153 F HA 0.685 5.211 4.527 -0.001 0.000 0.320 153 F C 0.746 176.548 175.800 0.003 0.000 1.060 153 F CA -0.421 57.581 58.000 0.002 0.000 0.940 153 F CB 2.483 41.489 39.000 0.009 0.000 1.268 153 F HN 0.589 nan 8.300 nan 0.000 0.475 154 S N -0.339 115.481 115.700 0.200 0.000 2.536 154 S HA 0.509 4.979 4.470 -0.001 0.000 0.298 154 S C -0.595 174.065 174.600 0.100 0.000 1.083 154 S CA -0.933 57.336 58.200 0.114 0.000 0.995 154 S CB 2.044 65.285 63.200 0.069 0.000 1.058 154 S HN 0.492 nan 8.310 nan 0.000 0.488 155 D N 1.778 122.221 120.400 0.070 0.000 1.794 155 D HA 0.158 4.798 4.640 -0.001 0.000 0.292 155 D C 1.941 178.266 176.300 0.043 0.000 1.061 155 D CA 0.828 54.858 54.000 0.050 0.000 0.940 155 D CB -0.369 40.455 40.800 0.040 0.000 1.238 155 D HN 0.763 nan 8.370 nan 0.000 0.432 156 K N 0.571 120.991 120.400 0.033 0.000 2.574 156 K HA 0.140 4.460 4.320 -0.001 0.000 0.193 156 K C 1.082 177.699 176.600 0.028 0.000 1.035 156 K CA 1.175 57.479 56.287 0.028 0.000 0.982 156 K CB -0.832 31.682 32.500 0.023 0.000 0.795 156 K HN 0.353 nan 8.250 nan 0.000 0.491 157 G N -0.883 107.936 108.800 0.033 0.000 3.075 157 G HA2 0.577 4.537 3.960 -0.001 0.000 0.156 157 G HA3 0.577 4.537 3.960 -0.001 0.000 0.156 157 G C -0.218 174.700 174.900 0.030 0.000 1.403 157 G CA 0.416 45.533 45.100 0.029 0.000 1.033 157 G HN 0.843 nan 8.290 nan 0.000 0.589 158 K N -1.825 118.591 120.400 0.026 0.000 2.542 158 K HA 0.838 5.158 4.320 -0.001 0.000 0.259 158 K C -0.221 176.389 176.600 0.016 0.000 0.932 158 K CA 0.158 56.457 56.287 0.020 0.000 0.820 158 K CB 0.384 32.892 32.500 0.014 0.000 1.345 158 K HN 1.326 nan 8.250 nan 0.000 0.432 159 R N -0.212 120.291 120.500 0.005 0.000 2.615 159 R HA 0.889 5.228 4.340 -0.001 0.000 0.270 159 R C 0.112 176.407 176.300 -0.009 0.000 1.081 159 R CA 0.128 56.223 56.100 -0.008 0.000 1.154 159 R CB 1.017 31.295 30.300 -0.038 0.000 1.063 159 R HN 1.913 nan 8.270 nan 0.000 0.519 160 V N 1.475 121.385 119.914 -0.008 0.000 2.823 160 V HA 0.688 4.808 4.120 -0.001 0.000 0.296 160 V C -0.572 175.520 176.094 -0.003 0.000 1.250 160 V CA 0.510 62.807 62.300 -0.004 0.000 0.939 160 V CB 2.293 34.118 31.823 0.003 0.000 1.062 160 V HN 1.567 nan 8.190 nan 0.000 0.433 161 T N 2.101 116.651 114.554 -0.007 0.000 2.864 161 T HA 0.789 5.139 4.350 -0.001 0.000 0.289 161 T C -0.530 174.169 174.700 -0.002 0.000 1.082 161 T CA -0.736 61.362 62.100 -0.003 0.000 1.009 161 T CB 2.228 71.088 68.868 -0.013 0.000 1.234 161 T HN 0.721 nan 8.240 nan 0.000 0.526 162 T N 1.417 115.972 114.554 0.001 0.000 2.879 162 T HA 0.624 4.974 4.350 -0.001 0.000 0.290 162 T C -0.367 174.332 174.700 -0.001 0.000 0.993 162 T CA -0.656 61.444 62.100 0.000 0.000 0.975 162 T CB 1.200 70.070 68.868 0.004 0.000 0.981 162 T HN 1.060 nan 8.240 nan 0.000 0.439 163 V N 3.599 123.511 119.914 -0.004 0.000 2.581 163 V HA 0.709 4.829 4.120 -0.001 0.000 0.303 163 V C -0.165 175.927 176.094 -0.003 0.000 1.041 163 V CA -0.883 61.415 62.300 -0.005 0.000 0.907 163 V CB 0.987 32.805 31.823 -0.008 0.000 0.994 163 V HN 0.789 nan 8.190 nan 0.000 0.442 164 L N 0.000 121.222 121.223 -0.002 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 164 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502