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 2j16_1_A DATA FIRST_RESID 56 DATA SEQUENCE YPKGPLLVLP EKIYLYSEPT VKELLPFDVV INVAEEAXXX XXXXXAVEYH DATA SEQUENCE HYRWEHDSQI ALDLPSLTSI IHAATTKREK ILIHXQCGLS RSATLIIAYI DATA SEQUENCE MKYHNLSLRH SYDLLKSRAD KINPSIGLIF QLMEWEVALN AK 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 56 Y HA 0.000 nan 4.550 nan 0.000 0.201 56 Y C 0.000 175.941 175.900 0.068 0.000 1.272 56 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 56 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 57 P HA 0.193 nan 4.420 nan 0.000 0.295 57 P C 0.230 177.598 177.300 0.114 0.000 1.915 57 P CA 1.762 64.948 63.100 0.143 0.000 1.692 57 P CB 0.066 31.939 31.700 0.287 0.000 0.466 58 K N -1.614 118.859 120.400 0.121 0.000 3.351 58 K HA 0.442 4.763 4.320 0.001 0.000 0.110 58 K C -0.220 176.381 176.600 0.001 0.000 0.911 58 K CA 1.166 57.488 56.287 0.058 0.000 0.974 58 K CB -0.477 32.045 32.500 0.038 0.000 0.631 58 K HN 1.441 nan 8.250 nan 0.000 0.348 59 G N 0.965 109.741 108.800 -0.039 0.000 2.661 59 G HA2 -0.072 3.889 3.960 0.001 0.000 0.685 59 G HA3 -0.072 3.889 3.960 0.001 0.000 0.685 59 G C -2.838 171.662 174.900 -0.667 0.000 1.298 59 G CA -0.471 44.413 45.100 -0.360 0.000 0.855 59 G HN 0.319 nan 8.290 nan 0.000 0.560 60 P HA 0.362 nan 4.420 nan 0.000 0.264 60 P C -0.113 177.219 177.300 0.054 0.000 1.183 60 P CA -0.188 62.624 63.100 -0.480 0.000 0.763 60 P CB 0.693 32.321 31.700 -0.121 0.000 0.807 61 L N 4.958 126.277 121.223 0.161 0.000 2.272 61 L HA 0.359 4.699 4.340 0.001 0.000 0.289 61 L C -0.705 176.198 176.870 0.056 0.000 1.032 61 L CA -0.848 54.071 54.840 0.132 0.000 0.810 61 L CB 0.708 42.818 42.059 0.085 0.000 1.205 61 L HN 0.159 nan 8.230 nan 0.000 0.422 62 L N 6.448 127.595 121.223 -0.126 0.000 2.565 62 L HA 0.162 4.502 4.340 0.001 0.000 0.275 62 L C 0.804 177.513 176.870 -0.268 0.000 1.137 62 L CA 0.532 55.035 54.840 -0.562 0.000 0.915 62 L CB 0.770 42.528 42.059 -0.502 0.000 1.232 62 L HN 0.663 nan 8.230 nan 0.000 0.473 63 V N 3.194 122.968 119.914 -0.233 0.000 3.565 63 V HA 0.366 4.486 4.120 0.001 0.000 0.260 63 V C 0.541 176.578 176.094 -0.096 0.000 1.231 63 V CA 0.095 62.327 62.300 -0.114 0.000 1.100 63 V CB -0.423 31.365 31.823 -0.058 0.000 0.807 63 V HN 0.515 nan 8.190 nan 0.000 0.454 64 L N 0.405 121.555 121.223 -0.121 0.000 2.409 64 L HA 0.518 4.858 4.340 0.001 0.000 0.262 64 L C -1.749 175.075 176.870 -0.076 0.000 0.992 64 L CA -1.744 53.059 54.840 -0.062 0.000 0.817 64 L CB 2.787 44.853 42.059 0.012 0.000 1.350 64 L HN -0.190 nan 8.230 nan 0.000 0.411 65 P HA -0.183 nan 4.420 nan 0.000 0.219 65 P C 0.492 177.796 177.300 0.006 0.000 1.146 65 P CA 1.129 64.216 63.100 -0.022 0.000 0.808 65 P CB 0.081 31.778 31.700 -0.004 0.000 0.779 66 E N 1.121 121.348 120.200 0.044 0.000 2.321 66 E HA -0.031 4.319 4.350 0.001 0.000 0.189 66 E C -0.242 176.379 176.600 0.035 0.000 1.125 66 E CA -0.189 56.251 56.400 0.066 0.000 1.005 66 E CB -0.687 29.097 29.700 0.141 0.000 1.140 66 E HN 0.181 nan 8.360 nan 0.000 0.457 67 K N 0.597 120.995 120.400 -0.004 0.000 3.162 67 K HA -0.149 4.172 4.320 0.001 0.000 0.268 67 K C -0.505 176.147 176.600 0.086 0.000 1.062 67 K CA 0.482 56.791 56.287 0.036 0.000 0.769 67 K CB -1.673 30.934 32.500 0.178 0.000 1.274 67 K HN 0.402 nan 8.250 nan 0.000 0.478 68 I N 1.224 121.746 120.570 -0.081 0.000 2.336 68 I HA 0.301 4.471 4.170 0.001 0.000 0.292 68 I C 0.007 176.047 176.117 -0.128 0.000 0.991 68 I CA -0.852 60.431 61.300 -0.028 0.000 1.227 68 I CB 0.696 38.640 38.000 -0.093 0.000 1.366 68 I HN -0.026 nan 8.210 nan 0.000 0.466 69 Y N 5.904 126.222 120.300 0.030 0.000 2.429 69 Y HA 0.570 5.121 4.550 0.001 0.000 0.342 69 Y C -0.415 175.481 175.900 -0.006 0.000 1.004 69 Y CA -0.860 57.264 58.100 0.041 0.000 1.075 69 Y CB 1.916 40.456 38.460 0.133 0.000 1.214 69 Y HN 0.350 nan 8.280 nan 0.000 0.455 70 L N 3.586 124.911 121.223 0.169 0.000 2.334 70 L HA 0.647 4.988 4.340 0.001 0.000 0.276 70 L C -1.591 175.439 176.870 0.266 0.000 1.014 70 L CA -0.825 54.107 54.840 0.153 0.000 0.815 70 L CB 1.218 43.335 42.059 0.097 0.000 1.268 70 L HN 0.651 nan 8.230 nan 0.000 0.428 71 Y N 1.340 121.676 120.300 0.059 0.000 2.955 71 Y HA 0.680 5.230 4.550 0.001 0.000 0.330 71 Y C -1.360 174.580 175.900 0.067 0.000 1.480 71 Y CA -0.744 57.385 58.100 0.048 0.000 1.096 71 Y CB 1.318 39.781 38.460 0.004 0.000 1.828 71 Y HN 0.672 nan 8.280 nan 0.000 0.428 72 S N 0.334 115.716 115.700 -0.531 0.000 2.652 72 S HA 0.561 5.032 4.470 0.001 0.000 0.273 72 S C -0.753 173.532 174.600 -0.525 0.000 1.172 72 S CA 0.026 58.005 58.200 -0.367 0.000 1.009 72 S CB 0.642 63.694 63.200 -0.246 0.000 1.094 72 S HN 1.849 nan 8.310 nan 0.000 0.471 73 E N 0.961 121.011 120.200 -0.250 0.000 2.369 73 E HA -0.093 4.258 4.350 0.001 0.000 0.165 73 E C -2.001 174.420 176.600 -0.299 0.000 1.622 73 E CA 0.944 57.215 56.400 -0.215 0.000 0.660 73 E CB -2.652 26.973 29.700 -0.125 0.000 1.085 73 E HN 0.782 nan 8.360 nan 0.000 0.346 74 P HA 0.484 nan 4.420 nan 0.000 0.274 74 P C 0.602 177.887 177.300 -0.025 0.000 1.256 74 P CA 0.416 63.489 63.100 -0.046 0.000 0.795 74 P CB 1.021 32.720 31.700 -0.002 0.000 1.038 75 T N -4.695 109.888 114.554 0.050 0.000 2.862 75 T HA 0.389 4.739 4.350 0.001 0.000 0.276 75 T C 1.754 176.468 174.700 0.022 0.000 0.974 75 T CA -0.073 62.042 62.100 0.025 0.000 0.966 75 T CB -0.339 68.550 68.868 0.035 0.000 1.072 75 T HN 0.199 nan 8.240 nan 0.000 0.538 76 V N 0.337 120.258 119.914 0.011 0.000 2.490 76 V HA 0.046 4.166 4.120 0.001 0.000 0.250 76 V C 2.970 179.072 176.094 0.015 0.000 1.061 76 V CA 2.801 65.106 62.300 0.008 0.000 1.064 76 V CB -1.998 29.824 31.823 -0.003 0.000 0.670 76 V HN 1.143 nan 8.190 nan 0.000 0.461 77 K N -0.158 120.250 120.400 0.014 0.000 2.155 77 K HA -0.091 4.229 4.320 0.001 0.000 0.203 77 K C 1.900 178.508 176.600 0.013 0.000 1.052 77 K CA 1.340 57.631 56.287 0.006 0.000 0.948 77 K CB -0.542 31.959 32.500 0.002 0.000 0.728 77 K HN 0.802 nan 8.250 nan 0.000 0.448 78 E N -0.227 119.999 120.200 0.044 0.000 2.371 78 E HA 0.151 4.501 4.350 0.001 0.000 0.194 78 E C 1.591 178.286 176.600 0.159 0.000 1.012 78 E CA 0.260 56.703 56.400 0.071 0.000 0.860 78 E CB 0.046 29.818 29.700 0.120 0.000 0.811 78 E HN 0.452 nan 8.360 nan 0.000 0.502 79 L N 0.541 121.847 121.223 0.139 0.000 2.558 79 L HA 0.015 4.355 4.340 0.001 0.000 0.225 79 L C 1.911 178.895 176.870 0.191 0.000 1.128 79 L CA 0.034 55.009 54.840 0.224 0.000 0.868 79 L CB 0.060 42.191 42.059 0.120 0.000 1.006 79 L HN 0.159 nan 8.230 nan 0.000 0.454 80 L N 0.518 121.774 121.223 0.055 0.000 2.046 80 L HA -0.150 4.190 4.340 0.001 0.000 0.208 80 L C -0.124 176.678 176.870 -0.113 0.000 1.077 80 L CA 1.389 56.215 54.840 -0.024 0.000 0.747 80 L CB -1.308 40.722 42.059 -0.049 0.000 0.896 80 L HN 0.297 nan 8.230 nan 0.000 0.432 81 P HA -0.045 nan 4.420 nan 0.000 0.242 81 P C -0.233 176.714 177.300 -0.588 0.000 1.197 81 P CA 0.661 63.458 63.100 -0.505 0.000 0.765 81 P CB 0.008 31.251 31.700 -0.761 0.000 0.936 82 F N 0.081 119.972 119.950 -0.098 0.000 2.397 82 F HA 0.220 4.747 4.527 0.001 0.000 0.331 82 F C 1.546 177.334 175.800 -0.020 0.000 1.090 82 F CA -0.331 57.627 58.000 -0.070 0.000 1.065 82 F CB 0.851 39.817 39.000 -0.057 0.000 1.184 82 F HN -0.230 nan 8.300 nan 0.000 0.499 83 D N 0.644 121.165 120.400 0.200 0.000 2.379 83 D HA 0.108 4.748 4.640 0.001 0.000 0.218 83 D C -0.165 176.218 176.300 0.138 0.000 1.006 83 D CA 1.033 55.107 54.000 0.123 0.000 0.893 83 D CB 0.820 41.670 40.800 0.083 0.000 1.019 83 D HN 0.092 nan 8.370 nan 0.000 0.503 84 V N 1.629 121.644 119.914 0.167 0.000 2.638 84 V HA 0.395 4.516 4.120 0.001 0.000 0.306 84 V C -0.233 175.932 176.094 0.118 0.000 1.052 84 V CA -0.847 61.538 62.300 0.143 0.000 0.885 84 V CB 2.755 34.659 31.823 0.135 0.000 0.999 84 V HN -0.242 nan 8.190 nan 0.000 0.424 85 V N 5.547 125.524 119.914 0.104 0.000 2.487 85 V HA 0.554 4.674 4.120 0.001 0.000 0.298 85 V C -0.462 175.579 176.094 -0.087 0.000 1.028 85 V CA -0.399 61.921 62.300 0.034 0.000 0.860 85 V CB 1.972 33.903 31.823 0.180 0.000 0.991 85 V HN 0.726 nan 8.190 nan 0.000 0.427 86 I N 4.295 124.793 120.570 -0.120 0.000 2.382 86 I HA 0.405 4.576 4.170 0.001 0.000 0.286 86 I C -0.357 175.508 176.117 -0.421 0.000 1.002 86 I CA -0.381 60.798 61.300 -0.202 0.000 1.135 86 I CB 1.604 39.533 38.000 -0.119 0.000 1.288 86 I HN 0.520 nan 8.210 nan 0.000 0.448 87 N N 6.108 124.447 118.700 -0.601 0.000 2.437 87 N HA 0.279 5.019 4.740 0.001 0.000 0.259 87 N C 0.141 175.336 175.510 -0.524 0.000 0.983 87 N CA -0.489 52.043 53.050 -0.863 0.000 0.937 87 N CB 1.830 39.767 38.487 -0.917 0.000 1.122 87 N HN 0.445 nan 8.380 nan 0.000 0.499 88 V N 1.183 120.856 119.914 -0.403 0.000 3.319 88 V HA 0.586 4.706 4.120 0.001 0.000 0.317 88 V C 0.803 176.827 176.094 -0.115 0.000 1.411 88 V CA -0.478 61.672 62.300 -0.250 0.000 1.112 88 V CB -0.535 31.247 31.823 -0.068 0.000 1.031 88 V HN 0.584 nan 8.190 nan 0.000 0.448 89 A N 0.473 123.227 122.820 -0.110 0.000 2.425 89 A HA 0.324 4.645 4.320 0.001 0.000 0.242 89 A C 1.224 178.864 177.584 0.093 0.000 1.077 89 A CA 0.487 52.532 52.037 0.013 0.000 0.781 89 A CB 0.366 19.374 19.000 0.013 0.000 1.020 89 A HN 0.561 nan 8.150 nan 0.000 0.494 90 E N -0.126 120.125 120.200 0.084 0.000 2.204 90 E HA -0.080 4.270 4.350 0.001 0.000 0.194 90 E C 0.449 177.084 176.600 0.059 0.000 0.989 90 E CA 1.014 57.458 56.400 0.073 0.000 0.824 90 E CB 0.171 29.916 29.700 0.075 0.000 0.756 90 E HN 0.696 nan 8.360 nan 0.000 0.477 91 E N -1.041 119.211 120.200 0.088 0.000 2.366 91 E HA 0.564 4.914 4.350 0.001 0.000 0.278 91 E C -1.818 174.860 176.600 0.131 0.000 0.923 91 E CA -0.499 55.944 56.400 0.071 0.000 0.761 91 E CB 1.955 31.681 29.700 0.044 0.000 1.231 91 E HN 0.098 nan 8.360 nan 0.000 0.443 102 V N 1.275 121.230 119.914 0.069 0.000 2.597 102 V HA 0.173 4.293 4.120 0.001 0.000 0.220 102 V C 1.271 177.398 176.094 0.055 0.000 1.134 102 V CA 0.831 63.159 62.300 0.046 0.000 1.159 102 V CB -0.374 31.472 31.823 0.039 0.000 0.788 102 V HN 0.823 nan 8.190 nan 0.000 0.502 103 E N 0.032 120.265 120.200 0.055 0.000 2.366 103 E HA 0.075 4.426 4.350 0.001 0.000 0.266 103 E C -1.600 174.992 176.600 -0.013 0.000 1.015 103 E CA 0.094 56.499 56.400 0.007 0.000 0.906 103 E CB 0.328 30.061 29.700 0.056 0.000 0.979 103 E HN 0.414 nan 8.360 nan 0.000 0.443 104 Y N 4.707 124.804 120.300 -0.338 0.000 2.421 104 Y HA 0.299 4.849 4.550 0.001 0.000 0.339 104 Y C -1.230 174.362 175.900 -0.512 0.000 0.996 104 Y CA -0.690 57.238 58.100 -0.286 0.000 1.046 104 Y CB 1.314 39.700 38.460 -0.122 0.000 1.226 104 Y HN 0.523 nan 8.280 nan 0.000 0.445 105 H N 4.757 123.473 119.070 -0.590 0.000 2.679 105 H HA 0.314 4.871 4.556 0.001 0.000 0.360 105 H C -1.525 173.514 175.328 -0.481 0.000 1.105 105 H CA -0.791 55.057 56.048 -0.333 0.000 1.196 105 H CB 2.090 31.829 29.762 -0.039 0.000 1.636 105 H HN 0.635 nan 8.280 nan 0.000 0.531 106 H N 2.759 121.674 119.070 -0.258 0.000 2.823 106 H HA 0.272 4.828 4.556 0.001 0.000 0.332 106 H C -1.578 173.558 175.328 -0.321 0.000 0.980 106 H CA -0.562 55.340 56.048 -0.243 0.000 1.286 106 H CB 0.413 30.111 29.762 -0.108 0.000 1.541 106 H HN 0.582 nan 8.280 nan 0.000 0.521 107 Y N 2.792 123.002 120.300 -0.149 0.000 2.341 107 Y HA 0.398 4.948 4.550 0.001 0.000 0.338 107 Y C 0.562 176.065 175.900 -0.661 0.000 0.965 107 Y CA -0.835 56.911 58.100 -0.590 0.000 1.108 107 Y CB 1.398 39.194 38.460 -1.106 0.000 1.180 107 Y HN 0.335 nan 8.280 nan 0.000 0.458 108 R N 2.793 123.016 120.500 -0.462 0.000 2.505 108 R HA 0.222 4.563 4.340 0.001 0.000 0.284 108 R C -1.423 174.774 176.300 -0.171 0.000 1.324 108 R CA -1.010 54.925 56.100 -0.276 0.000 1.432 108 R CB -0.113 30.058 30.300 -0.215 0.000 1.107 108 R HN 0.599 nan 8.270 nan 0.000 0.587 109 W N 0.699 122.064 121.300 0.109 0.000 2.345 109 W HA 0.268 4.929 4.660 0.001 0.000 0.308 109 W C 1.396 177.976 176.519 0.102 0.000 1.273 109 W CA -0.467 56.938 57.345 0.099 0.000 1.243 109 W CB 0.021 29.536 29.460 0.090 0.000 1.260 109 W HN 0.779 nan 8.180 nan 0.000 0.509 110 E N 2.317 122.715 120.200 0.329 0.000 2.107 110 E HA -0.114 4.236 4.350 0.001 0.000 0.191 110 E C -0.058 176.721 176.600 0.298 0.000 0.982 110 E CA 1.293 57.869 56.400 0.293 0.000 0.809 110 E CB -0.346 29.550 29.700 0.327 0.000 0.756 110 E HN 0.495 nan 8.360 nan 0.000 0.459 111 H N -0.550 118.603 119.070 0.138 0.000 2.529 111 H HA 0.435 4.992 4.556 0.001 0.000 0.348 111 H C 0.035 175.399 175.328 0.060 0.000 1.152 111 H CA -0.963 55.135 56.048 0.083 0.000 1.202 111 H CB 1.985 31.779 29.762 0.053 0.000 1.562 111 H HN 0.084 nan 8.280 nan 0.000 0.515 112 D N 0.765 121.225 120.400 0.100 0.000 2.178 112 D HA -0.111 4.529 4.640 0.001 0.000 0.202 112 D C 1.436 177.691 176.300 -0.075 0.000 0.974 112 D CA 1.144 55.136 54.000 -0.014 0.000 0.841 112 D CB -0.029 40.761 40.800 -0.017 0.000 0.953 112 D HN 0.405 nan 8.370 nan 0.000 0.478 113 S N 0.449 116.152 115.700 0.005 0.000 2.493 113 S HA -0.143 4.327 4.470 0.001 0.000 0.243 113 S C 1.649 176.207 174.600 -0.072 0.000 0.991 113 S CA 0.653 58.840 58.200 -0.022 0.000 0.957 113 S CB -0.134 63.081 63.200 0.026 0.000 0.756 113 S HN 0.413 nan 8.310 nan 0.000 0.521 114 Q N -0.133 119.608 119.800 -0.100 0.000 2.398 114 Q HA 0.164 4.504 4.340 0.001 0.000 0.204 114 Q C 1.657 177.450 176.000 -0.346 0.000 0.932 114 Q CA 0.323 56.059 55.803 -0.111 0.000 0.916 114 Q CB -0.207 28.578 28.738 0.078 0.000 1.024 114 Q HN 0.447 nan 8.270 nan 0.000 0.504 115 I N 1.363 121.523 120.570 -0.683 0.000 2.194 115 I HA -0.319 3.851 4.170 0.001 0.000 0.246 115 I C 2.350 178.197 176.117 -0.450 0.000 1.093 115 I CA 1.445 62.190 61.300 -0.925 0.000 1.355 115 I CB -0.485 36.941 38.000 -0.956 0.000 1.046 115 I HN 0.146 nan 8.210 nan 0.000 0.413 116 A N 0.120 122.774 122.820 -0.277 0.000 1.958 116 A HA -0.219 4.101 4.320 0.001 0.000 0.221 116 A C 2.272 179.812 177.584 -0.073 0.000 1.178 116 A CA 1.822 53.769 52.037 -0.149 0.000 0.642 116 A CB -1.019 17.949 19.000 -0.053 0.000 0.816 116 A HN 0.464 nan 8.150 nan 0.000 0.453 117 L N -0.905 120.295 121.223 -0.038 0.000 2.313 117 L HA -0.061 4.280 4.340 0.001 0.000 0.214 117 L C 1.030 177.940 176.870 0.066 0.000 1.119 117 L CA 0.850 55.714 54.840 0.039 0.000 0.809 117 L CB -0.180 41.918 42.059 0.065 0.000 0.933 117 L HN 0.249 nan 8.230 nan 0.000 0.449 118 D N -0.671 119.750 120.400 0.036 0.000 2.349 118 D HA 0.082 4.723 4.640 0.001 0.000 0.214 118 D C 2.158 178.412 176.300 -0.078 0.000 1.063 118 D CA 0.244 54.297 54.000 0.087 0.000 0.847 118 D CB 0.552 41.520 40.800 0.280 0.000 0.933 118 D HN 0.273 nan 8.370 nan 0.000 0.513 119 L N 0.920 122.018 121.223 -0.208 0.000 2.056 119 L HA -0.066 4.274 4.340 0.001 0.000 0.207 119 L C -0.478 176.240 176.870 -0.254 0.000 1.078 119 L CA 1.279 55.836 54.840 -0.472 0.000 0.749 119 L CB -1.329 40.088 42.059 -1.069 0.000 0.901 119 L HN -0.006 nan 8.230 nan 0.000 0.433 120 P HA -0.105 nan 4.420 nan 0.000 0.215 120 P C 1.782 179.190 177.300 0.180 0.000 1.157 120 P CA 1.315 64.576 63.100 0.268 0.000 0.863 120 P CB 0.126 31.982 31.700 0.260 0.000 0.787 121 S N -0.651 115.121 115.700 0.120 0.000 2.348 121 S HA -0.099 4.372 4.470 0.001 0.000 0.221 121 S C 1.881 176.514 174.600 0.054 0.000 1.033 121 S CA 1.120 59.387 58.200 0.112 0.000 1.010 121 S CB -1.212 62.078 63.200 0.150 0.000 0.891 121 S HN 0.070 nan 8.310 nan 0.000 0.442 122 L N 1.208 122.414 121.223 -0.029 0.000 2.046 122 L HA -0.138 4.202 4.340 0.001 0.000 0.208 122 L C 2.905 179.762 176.870 -0.022 0.000 1.077 122 L CA 1.634 56.402 54.840 -0.121 0.000 0.747 122 L CB -1.028 40.888 42.059 -0.238 0.000 0.896 122 L HN 0.495 nan 8.230 nan 0.000 0.432 123 T N -4.910 109.698 114.554 0.090 0.000 2.904 123 T HA -0.147 4.204 4.350 0.001 0.000 0.267 123 T C 2.045 176.963 174.700 0.362 0.000 1.059 123 T CA 1.131 63.422 62.100 0.319 0.000 1.137 123 T CB -0.202 68.966 68.868 0.500 0.000 0.879 123 T HN 0.206 nan 8.240 nan 0.000 0.467 124 S N 1.043 116.918 115.700 0.292 0.000 2.368 124 S HA -0.021 4.450 4.470 0.001 0.000 0.225 124 S C 1.993 176.655 174.600 0.102 0.000 1.030 124 S CA 0.962 59.303 58.200 0.234 0.000 0.999 124 S CB -0.658 62.670 63.200 0.213 0.000 0.844 124 S HN 0.590 nan 8.310 nan 0.000 0.459 125 I N 1.149 121.733 120.570 0.022 0.000 2.179 125 I HA -0.185 3.985 4.170 0.001 0.000 0.242 125 I C 2.178 178.252 176.117 -0.071 0.000 1.088 125 I CA 1.387 62.646 61.300 -0.069 0.000 1.357 125 I CB -0.410 37.428 38.000 -0.269 0.000 1.051 125 I HN 0.333 nan 8.210 nan 0.000 0.409 126 I N 0.079 120.591 120.570 -0.097 0.000 2.163 126 I HA -0.363 3.808 4.170 0.001 0.000 0.243 126 I C 2.698 178.691 176.117 -0.206 0.000 1.085 126 I CA 1.827 63.001 61.300 -0.210 0.000 1.347 126 I CB -0.678 37.087 38.000 -0.392 0.000 1.044 126 I HN 0.307 nan 8.210 nan 0.000 0.408 127 H N 1.174 120.120 119.070 -0.208 0.000 2.387 127 H HA -0.089 4.467 4.556 0.001 0.000 0.299 127 H C 2.153 177.393 175.328 -0.147 0.000 1.090 127 H CA 1.604 57.507 56.048 -0.242 0.000 1.332 127 H CB -0.003 29.244 29.762 -0.858 0.000 1.386 127 H HN 0.282 nan 8.280 nan 0.000 0.516 128 A N 0.788 123.525 122.820 -0.138 0.000 1.972 128 A HA -0.077 4.243 4.320 0.001 0.000 0.219 128 A C 2.577 180.090 177.584 -0.117 0.000 1.169 128 A CA 1.581 53.548 52.037 -0.118 0.000 0.635 128 A CB -1.248 17.754 19.000 0.003 0.000 0.810 128 A HN 0.642 nan 8.150 nan 0.000 0.446 129 A N -0.227 122.535 122.820 -0.097 0.000 1.873 129 A HA -0.092 4.228 4.320 0.001 0.000 0.215 129 A C 2.488 180.025 177.584 -0.078 0.000 1.186 129 A CA 2.503 54.506 52.037 -0.057 0.000 0.616 129 A CB -1.402 17.577 19.000 -0.035 0.000 0.823 129 A HN 0.794 nan 8.150 nan 0.000 0.442 130 T N -3.380 111.096 114.554 -0.129 0.000 2.821 130 T HA -0.133 4.217 4.350 0.001 0.000 0.267 130 T C 1.794 176.424 174.700 -0.117 0.000 1.046 130 T CA 2.157 64.201 62.100 -0.094 0.000 1.139 130 T CB -1.021 67.817 68.868 -0.051 0.000 0.871 130 T HN 0.285 nan 8.240 nan 0.000 0.454 131 T N 1.945 116.362 114.554 -0.228 0.000 2.788 131 T HA -0.021 4.330 4.350 0.001 0.000 0.268 131 T C 1.727 176.377 174.700 -0.083 0.000 1.044 131 T CA 1.223 63.212 62.100 -0.185 0.000 1.139 131 T CB -0.258 68.448 68.868 -0.270 0.000 0.867 131 T HN 0.538 nan 8.240 nan 0.000 0.454 132 K N 0.589 120.949 120.400 -0.066 0.000 2.487 132 K HA 0.188 4.509 4.320 0.001 0.000 0.192 132 K C 0.334 176.928 176.600 -0.011 0.000 1.027 132 K CA -0.055 56.217 56.287 -0.025 0.000 1.054 132 K CB 0.142 32.636 32.500 -0.010 0.000 0.824 132 K HN 0.191 nan 8.250 nan 0.000 0.510 133 R N 1.520 122.011 120.500 -0.015 0.000 3.416 133 R HA -0.181 4.159 4.340 0.001 0.000 0.263 133 R C -0.960 175.353 176.300 0.022 0.000 1.053 133 R CA 0.696 56.799 56.100 0.006 0.000 0.705 133 R CB -1.628 28.677 30.300 0.008 0.000 1.124 133 R HN 0.415 nan 8.270 nan 0.000 0.444 134 E N 0.502 120.718 120.200 0.028 0.000 2.222 134 E HA 0.274 4.625 4.350 0.001 0.000 0.272 134 E C -0.380 176.280 176.600 0.100 0.000 0.982 134 E CA -0.923 55.508 56.400 0.052 0.000 0.842 134 E CB 1.256 30.986 29.700 0.050 0.000 1.144 134 E HN 0.018 nan 8.360 nan 0.000 0.397 135 K N 1.979 122.457 120.400 0.131 0.000 2.312 135 K HA 0.243 4.563 4.320 0.001 0.000 0.287 135 K C -0.455 176.361 176.600 0.360 0.000 1.062 135 K CA -0.230 56.209 56.287 0.254 0.000 0.934 135 K CB 0.471 33.024 32.500 0.089 0.000 1.027 135 K HN 0.310 nan 8.250 nan 0.000 0.478 136 I N 4.062 124.846 120.570 0.356 0.000 2.406 136 I HA 0.281 4.452 4.170 0.001 0.000 0.290 136 I C -1.542 174.631 176.117 0.092 0.000 0.999 136 I CA -0.969 60.444 61.300 0.189 0.000 1.124 136 I CB 1.126 39.161 38.000 0.058 0.000 1.289 136 I HN 0.453 nan 8.210 nan 0.000 0.441 137 L N 8.684 129.773 121.223 -0.223 0.000 2.313 137 L HA 0.680 5.021 4.340 0.001 0.000 0.283 137 L C -1.347 175.434 176.870 -0.149 0.000 1.013 137 L CA -0.094 54.478 54.840 -0.446 0.000 0.816 137 L CB 1.218 42.518 42.059 -1.265 0.000 1.236 137 L HN 0.583 nan 8.230 nan 0.000 0.419 138 I N 5.489 126.027 120.570 -0.052 0.000 2.389 138 I HA 0.469 4.640 4.170 0.001 0.000 0.288 138 I C -0.600 175.549 176.117 0.053 0.000 0.999 138 I CA -0.417 60.862 61.300 -0.035 0.000 1.129 138 I CB 1.241 39.216 38.000 -0.041 0.000 1.288 138 I HN 0.832 nan 8.210 nan 0.000 0.444 142 C N -0.269 119.035 119.300 0.007 0.000 2.558 142 C HA 0.827 5.288 4.460 0.001 0.000 0.288 142 C C 1.889 176.873 174.990 -0.010 0.000 1.338 142 C CA 1.576 60.586 59.018 -0.012 0.000 1.760 142 C CB 0.338 28.071 27.740 -0.011 0.000 2.159 142 C HN 2.117 nan 8.230 nan 0.000 0.518 143 G N -1.642 107.165 108.800 0.012 0.000 3.914 143 G HA2 0.088 4.048 3.960 0.001 0.000 0.187 143 G HA3 0.088 4.048 3.960 0.001 0.000 0.187 143 G C 0.554 175.475 174.900 0.034 0.000 0.927 143 G CA 0.472 45.587 45.100 0.024 0.000 0.893 143 G HN 0.623 nan 8.290 nan 0.000 0.354 144 L N 1.001 122.246 121.223 0.038 0.000 3.970 144 L HA -0.247 4.093 4.340 0.001 0.000 0.425 144 L C 1.517 178.414 176.870 0.046 0.000 1.162 144 L CA 1.343 56.208 54.840 0.042 0.000 0.968 144 L CB -2.211 39.871 42.059 0.039 0.000 1.896 144 L HN 0.450 nan 8.230 nan 0.000 1.006 145 S N -1.161 114.568 115.700 0.048 0.000 2.655 145 S HA 0.093 4.564 4.470 0.001 0.000 0.231 145 S C 1.710 176.331 174.600 0.034 0.000 1.044 145 S CA 0.514 58.740 58.200 0.043 0.000 0.910 145 S CB 0.322 63.545 63.200 0.038 0.000 0.833 145 S HN 0.427 nan 8.310 nan 0.000 0.581 146 R N 1.993 122.524 120.500 0.052 0.000 2.090 146 R HA 0.013 4.354 4.340 0.001 0.000 0.228 146 R C 2.613 178.946 176.300 0.056 0.000 1.110 146 R CA 1.590 57.721 56.100 0.052 0.000 0.973 146 R CB -0.343 30.078 30.300 0.202 0.000 0.869 146 R HN 0.480 nan 8.270 nan 0.000 0.440 147 S N 0.464 116.206 115.700 0.070 0.000 2.383 147 S HA -0.034 4.437 4.470 0.001 0.000 0.227 147 S C 2.212 176.829 174.600 0.029 0.000 1.026 147 S CA 0.794 59.021 58.200 0.045 0.000 0.981 147 S CB -0.191 63.033 63.200 0.039 0.000 0.818 147 S HN 0.338 nan 8.310 nan 0.000 0.472 148 A N 2.087 124.927 122.820 0.034 0.000 1.898 148 A HA -0.015 4.305 4.320 0.001 0.000 0.216 148 A C 2.414 180.019 177.584 0.035 0.000 1.181 148 A CA 1.969 54.028 52.037 0.036 0.000 0.620 148 A CB -1.676 17.351 19.000 0.045 0.000 0.819 148 A HN 0.527 nan 8.150 nan 0.000 0.442 149 T N 0.372 114.933 114.554 0.012 0.000 2.720 149 T HA -0.184 4.166 4.350 0.001 0.000 0.268 149 T C 1.831 176.492 174.700 -0.065 0.000 1.037 149 T CA 1.657 63.739 62.100 -0.030 0.000 1.144 149 T CB -0.419 68.395 68.868 -0.090 0.000 0.864 149 T HN 0.343 nan 8.240 nan 0.000 0.444 150 L N 1.032 122.216 121.223 -0.065 0.000 2.017 150 L HA 0.070 4.410 4.340 0.001 0.000 0.208 150 L C 2.131 179.006 176.870 0.008 0.000 1.073 150 L CA 1.498 56.292 54.840 -0.076 0.000 0.745 150 L CB -0.777 41.254 42.059 -0.047 0.000 0.894 150 L HN 0.279 nan 8.230 nan 0.000 0.432 151 I N -0.828 119.768 120.570 0.043 0.000 2.226 151 I HA -0.304 3.867 4.170 0.001 0.000 0.245 151 I C 2.406 178.639 176.117 0.192 0.000 1.100 151 I CA 1.435 62.802 61.300 0.111 0.000 1.374 151 I CB -0.243 37.797 38.000 0.066 0.000 1.057 151 I HN 0.240 nan 8.210 nan 0.000 0.413 152 I N 0.740 121.386 120.570 0.127 0.000 2.179 152 I HA -0.280 3.891 4.170 0.001 0.000 0.242 152 I C 2.795 179.015 176.117 0.172 0.000 1.088 152 I CA 1.362 62.750 61.300 0.147 0.000 1.357 152 I CB -0.468 37.610 38.000 0.130 0.000 1.051 152 I HN 0.166 nan 8.210 nan 0.000 0.409 153 A N 0.175 123.042 122.820 0.079 0.000 1.940 153 A HA -0.304 4.017 4.320 0.001 0.000 0.219 153 A C 2.305 180.068 177.584 0.298 0.000 1.176 153 A CA 1.836 53.888 52.037 0.025 0.000 0.631 153 A CB -1.094 17.597 19.000 -0.514 0.000 0.814 153 A HN 0.583 nan 8.150 nan 0.000 0.446 154 Y N 0.442 120.846 120.300 0.173 0.000 2.145 154 Y HA -0.181 4.370 4.550 0.001 0.000 0.286 154 Y C 1.942 178.065 175.900 0.373 0.000 1.145 154 Y CA 1.847 60.131 58.100 0.307 0.000 1.148 154 Y CB -0.286 38.295 38.460 0.201 0.000 0.981 154 Y HN 0.265 nan 8.280 nan 0.000 0.507 155 I N -0.174 120.520 120.570 0.208 0.000 2.226 155 I HA -0.360 3.811 4.170 0.001 0.000 0.245 155 I C 2.487 178.678 176.117 0.124 0.000 1.100 155 I CA 1.715 63.114 61.300 0.165 0.000 1.374 155 I CB -0.412 37.717 38.000 0.216 0.000 1.057 155 I HN 0.308 nan 8.210 nan 0.000 0.413 156 M N 0.321 120.021 119.600 0.167 0.000 2.073 156 M HA -0.280 4.201 4.480 0.001 0.000 0.258 156 M C 2.436 178.748 176.300 0.020 0.000 1.070 156 M CA 2.002 57.384 55.300 0.136 0.000 1.103 156 M CB -0.417 32.329 32.600 0.243 0.000 1.321 156 M HN 0.114 nan 8.290 nan 0.000 0.405 157 K N -0.346 120.070 120.400 0.026 0.000 2.007 157 K HA -0.136 4.184 4.320 0.001 0.000 0.206 157 K C 1.474 177.804 176.600 -0.451 0.000 1.047 157 K CA 1.451 57.582 56.287 -0.259 0.000 0.937 157 K CB -0.045 32.316 32.500 -0.232 0.000 0.718 157 K HN 0.254 nan 8.250 nan 0.000 0.438 158 Y N -0.842 119.269 120.300 -0.315 0.000 2.511 158 Y HA 0.060 4.610 4.550 0.001 0.000 0.279 158 Y C 1.211 176.793 175.900 -0.529 0.000 1.157 158 Y CA 0.442 58.260 58.100 -0.471 0.000 1.300 158 Y CB 0.543 38.611 38.460 -0.653 0.000 1.052 158 Y HN 0.202 nan 8.280 nan 0.000 0.529 159 H N -1.083 117.934 119.070 -0.088 0.000 2.785 159 H HA 0.130 4.686 4.556 0.001 0.000 0.268 159 H C 0.221 175.520 175.328 -0.049 0.000 1.153 159 H CA -0.155 55.867 56.048 -0.043 0.000 1.111 159 H CB 0.059 29.805 29.762 -0.026 0.000 1.633 159 H HN 0.168 nan 8.280 nan 0.000 0.576 160 N N 1.477 120.168 118.700 -0.014 0.000 2.689 160 N HA -0.206 4.534 4.740 0.001 0.000 0.263 160 N C -1.202 174.316 175.510 0.013 0.000 0.987 160 N CA 0.272 53.299 53.050 -0.038 0.000 0.782 160 N CB -1.290 37.162 38.487 -0.058 0.000 0.903 160 N HN 0.385 nan 8.380 nan 0.000 0.547 161 L N 0.193 121.444 121.223 0.046 0.000 2.333 161 L HA 0.519 4.859 4.340 0.001 0.000 0.269 161 L C 0.830 177.754 176.870 0.091 0.000 1.010 161 L CA -0.908 53.982 54.840 0.083 0.000 0.818 161 L CB 1.705 43.827 42.059 0.105 0.000 1.306 161 L HN 0.386 nan 8.230 nan 0.000 0.430 162 S N 0.751 116.529 115.700 0.130 0.000 2.596 162 S HA 0.064 4.534 4.470 0.001 0.000 0.260 162 S C 0.833 175.478 174.600 0.076 0.000 1.336 162 S CA -0.493 57.751 58.200 0.073 0.000 0.993 162 S CB 0.791 64.014 63.200 0.037 0.000 0.923 162 S HN 0.572 nan 8.310 nan 0.000 0.567 163 L N 1.246 122.492 121.223 0.039 0.000 2.046 163 L HA -0.036 4.304 4.340 0.001 0.000 0.208 163 L C 2.947 179.848 176.870 0.051 0.000 1.077 163 L CA 2.162 57.033 54.840 0.052 0.000 0.747 163 L CB -1.413 40.652 42.059 0.009 0.000 0.896 163 L HN 0.802 nan 8.230 nan 0.000 0.432 164 R N -1.434 119.047 120.500 -0.031 0.000 2.083 164 R HA -0.181 4.159 4.340 0.001 0.000 0.237 164 R C 2.445 178.754 176.300 0.015 0.000 1.137 164 R CA 1.897 57.959 56.100 -0.062 0.000 0.951 164 R CB -1.229 28.945 30.300 -0.209 0.000 0.851 164 R HN 0.731 nan 8.270 nan 0.000 0.434 165 H N -0.058 119.052 119.070 0.066 0.000 2.357 165 H HA 0.104 4.661 4.556 0.001 0.000 0.301 165 H C 2.488 177.851 175.328 0.059 0.000 1.082 165 H CA 2.017 58.096 56.048 0.052 0.000 1.342 165 H CB -0.569 29.210 29.762 0.028 0.000 1.389 165 H HN 0.357 nan 8.280 nan 0.000 0.511 166 S N 0.510 116.330 115.700 0.201 0.000 2.353 166 S HA -0.205 4.265 4.470 0.001 0.000 0.222 166 S C 2.080 176.764 174.600 0.140 0.000 1.035 166 S CA 1.391 59.683 58.200 0.152 0.000 1.025 166 S CB -0.661 62.635 63.200 0.160 0.000 0.902 166 S HN 0.489 nan 8.310 nan 0.000 0.440 167 Y N 2.668 122.995 120.300 0.044 0.000 2.128 167 Y HA -0.237 4.313 4.550 0.001 0.000 0.284 167 Y C 1.952 177.867 175.900 0.024 0.000 1.154 167 Y CA 1.922 60.036 58.100 0.023 0.000 1.149 167 Y CB -0.531 37.927 38.460 -0.004 0.000 0.976 167 Y HN 0.151 nan 8.280 nan 0.000 0.505 168 D N 0.165 120.615 120.400 0.084 0.000 2.117 168 D HA -0.192 4.448 4.640 0.001 0.000 0.197 168 D C 2.348 178.611 176.300 -0.061 0.000 0.987 168 D CA 1.533 55.534 54.000 0.002 0.000 0.829 168 D CB -0.400 40.470 40.800 0.117 0.000 0.961 168 D HN 0.416 nan 8.370 nan 0.000 0.460 169 L N -0.052 121.163 121.223 -0.014 0.000 2.017 169 L HA -0.169 4.171 4.340 0.001 0.000 0.208 169 L C 2.413 179.240 176.870 -0.073 0.000 1.073 169 L CA 0.584 55.405 54.840 -0.031 0.000 0.745 169 L CB -0.351 41.700 42.059 -0.013 0.000 0.894 169 L HN 0.103 nan 8.230 nan 0.000 0.432 170 L N 0.283 121.448 121.223 -0.096 0.000 2.027 170 L HA -0.200 4.140 4.340 0.001 0.000 0.206 170 L C 2.536 179.298 176.870 -0.179 0.000 1.074 170 L CA 1.763 56.536 54.840 -0.113 0.000 0.745 170 L CB -0.568 41.438 42.059 -0.088 0.000 0.898 170 L HN 0.054 nan 8.230 nan 0.000 0.433 171 K N -0.465 119.735 120.400 -0.334 0.000 2.044 171 K HA -0.152 4.169 4.320 0.001 0.000 0.210 171 K C 2.142 178.640 176.600 -0.170 0.000 1.049 171 K CA 2.022 58.098 56.287 -0.352 0.000 0.927 171 K CB -0.694 31.457 32.500 -0.582 0.000 0.713 171 K HN 0.351 nan 8.250 nan 0.000 0.443 172 S N -0.144 115.479 115.700 -0.128 0.000 2.419 172 S HA -0.155 4.315 4.470 0.001 0.000 0.235 172 S C 1.882 176.449 174.600 -0.055 0.000 1.019 172 S CA 1.614 59.772 58.200 -0.069 0.000 0.982 172 S CB -0.273 62.898 63.200 -0.049 0.000 0.789 172 S HN 0.293 nan 8.310 nan 0.000 0.490 173 R N 1.189 121.651 120.500 -0.063 0.000 2.146 173 R HA 0.341 4.682 4.340 0.001 0.000 0.206 173 R C 0.323 176.600 176.300 -0.038 0.000 1.049 173 R CA 0.935 57.007 56.100 -0.047 0.000 1.029 173 R CB -0.051 30.218 30.300 -0.051 0.000 0.949 173 R HN 0.161 nan 8.270 nan 0.000 0.471 174 A N 0.839 123.630 122.820 -0.049 0.000 2.786 174 A HA 0.255 4.575 4.320 0.001 0.000 0.346 174 A C -0.206 177.352 177.584 -0.043 0.000 1.265 174 A CA -0.464 51.555 52.037 -0.029 0.000 0.858 174 A CB 0.382 19.372 19.000 -0.017 0.000 1.118 174 A HN 0.307 nan 8.150 nan 0.000 0.482 175 D N 1.426 121.809 120.400 -0.030 0.000 2.182 175 D HA -0.159 4.481 4.640 0.001 0.000 0.201 175 D C 1.348 177.641 176.300 -0.012 0.000 0.986 175 D CA 1.568 55.551 54.000 -0.027 0.000 0.847 175 D CB 0.258 41.051 40.800 -0.011 0.000 0.942 175 D HN 0.454 nan 8.370 nan 0.000 0.467 176 K N -0.056 120.346 120.400 0.002 0.000 2.487 176 K HA 0.172 4.492 4.320 0.001 0.000 0.192 176 K C 0.378 176.991 176.600 0.022 0.000 1.027 176 K CA -0.081 56.215 56.287 0.016 0.000 1.054 176 K CB -0.277 32.237 32.500 0.024 0.000 0.824 176 K HN 0.442 nan 8.250 nan 0.000 0.510 177 I N 0.673 121.249 120.570 0.010 0.000 2.648 177 I HA 0.098 4.268 4.170 0.001 0.000 0.284 177 I C -0.421 175.736 176.117 0.066 0.000 1.153 177 I CA -0.288 61.028 61.300 0.027 0.000 1.426 177 I CB 0.495 38.496 38.000 0.001 0.000 1.381 177 I HN 0.062 nan 8.210 nan 0.000 0.571 178 N N 6.555 125.300 118.700 0.075 0.000 2.621 178 N HA 0.412 5.152 4.740 0.001 0.000 0.271 178 N C -3.104 172.451 175.510 0.076 0.000 1.181 178 N CA -1.544 51.565 53.050 0.098 0.000 0.805 178 N CB 1.351 39.884 38.487 0.076 0.000 1.351 178 N HN 0.411 nan 8.380 nan 0.000 0.539 179 P HA 0.076 nan 4.420 nan 0.000 0.269 179 P C 0.416 177.731 177.300 0.024 0.000 1.215 179 P CA 0.045 63.174 63.100 0.048 0.000 0.780 179 P CB 0.674 32.404 31.700 0.051 0.000 0.898 180 S N 1.167 116.876 115.700 0.015 0.000 2.600 180 S HA 0.154 4.625 4.470 0.001 0.000 0.265 180 S C 1.507 176.113 174.600 0.010 0.000 1.325 180 S CA -0.507 57.702 58.200 0.015 0.000 1.002 180 S CB -0.105 63.107 63.200 0.020 0.000 0.921 180 S HN 0.353 nan 8.310 nan 0.000 0.554 181 I N 1.471 122.060 120.570 0.031 0.000 2.361 181 I HA -0.058 4.112 4.170 0.001 0.000 0.251 181 I C 2.682 178.913 176.117 0.191 0.000 1.133 181 I CA 1.298 62.635 61.300 0.062 0.000 1.413 181 I CB -1.155 36.920 38.000 0.124 0.000 1.073 181 I HN 0.928 nan 8.210 nan 0.000 0.424 182 G N 1.398 110.287 108.800 0.150 0.000 2.446 182 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 182 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 182 G C 1.675 176.635 174.900 0.100 0.000 1.168 182 G CA 0.688 45.871 45.100 0.139 0.000 0.771 182 G HN 0.303 nan 8.290 nan 0.000 0.551 183 L N 0.373 121.613 121.223 0.029 0.000 2.156 183 L HA 0.020 4.361 4.340 0.001 0.000 0.208 183 L C 2.741 179.597 176.870 -0.024 0.000 1.095 183 L CA 0.137 54.964 54.840 -0.022 0.000 0.770 183 L CB -0.310 41.721 42.059 -0.047 0.000 0.914 183 L HN 0.102 nan 8.230 nan 0.000 0.439 184 I N -0.514 120.027 120.570 -0.049 0.000 2.226 184 I HA -0.266 3.905 4.170 0.001 0.000 0.245 184 I C 2.508 178.534 176.117 -0.151 0.000 1.100 184 I CA 1.809 63.022 61.300 -0.145 0.000 1.374 184 I CB -0.968 36.869 38.000 -0.272 0.000 1.057 184 I HN 0.142 nan 8.210 nan 0.000 0.413 185 F N 1.162 121.089 119.950 -0.038 0.000 2.171 185 F HA -0.228 4.299 4.527 0.001 0.000 0.300 185 F C 2.769 178.562 175.800 -0.012 0.000 1.090 185 F CA 1.345 59.331 58.000 -0.025 0.000 1.293 185 F CB -0.711 38.274 39.000 -0.025 0.000 1.013 185 F HN 0.104 nan 8.300 nan 0.000 0.486 186 Q N 0.207 120.093 119.800 0.144 0.000 2.096 186 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 186 Q C 2.153 178.201 176.000 0.080 0.000 0.982 186 Q CA 1.477 57.320 55.803 0.066 0.000 0.850 186 Q CB -0.335 28.386 28.738 -0.027 0.000 0.901 186 Q HN 0.425 nan 8.270 nan 0.000 0.422 187 L N -0.819 120.436 121.223 0.053 0.000 2.156 187 L HA -0.130 4.210 4.340 0.001 0.000 0.208 187 L C 2.275 179.232 176.870 0.145 0.000 1.095 187 L CA 0.736 55.639 54.840 0.106 0.000 0.770 187 L CB -0.276 41.811 42.059 0.046 0.000 0.914 187 L HN 0.354 nan 8.230 nan 0.000 0.439 188 M N -0.661 118.983 119.600 0.073 0.000 2.086 188 M HA -0.237 4.243 4.480 0.001 0.000 0.261 188 M C 2.204 178.562 176.300 0.097 0.000 1.067 188 M CA 1.706 57.041 55.300 0.059 0.000 1.116 188 M CB -0.342 32.279 32.600 0.035 0.000 1.348 188 M HN 0.187 nan 8.290 nan 0.000 0.407 189 E N -0.083 120.197 120.200 0.133 0.000 2.058 189 E HA -0.267 4.084 4.350 0.001 0.000 0.194 189 E C 1.863 178.556 176.600 0.155 0.000 0.997 189 E CA 1.562 58.038 56.400 0.126 0.000 0.801 189 E CB -0.235 29.542 29.700 0.128 0.000 0.746 189 E HN 0.636 nan 8.360 nan 0.000 0.450 190 W N 1.595 122.885 121.300 -0.016 0.000 2.321 190 W HA -0.260 4.401 4.660 0.001 0.000 0.306 190 W C 1.893 178.392 176.519 -0.034 0.000 1.217 190 W CA 1.732 59.060 57.345 -0.028 0.000 1.257 190 W CB -0.079 29.363 29.460 -0.029 0.000 1.145 190 W HN 0.197 nan 8.180 nan 0.000 0.509 191 E N -0.015 120.185 120.200 -0.001 0.000 2.077 191 E HA -0.218 4.133 4.350 0.001 0.000 0.193 191 E C 2.093 178.602 176.600 -0.152 0.000 0.989 191 E CA 1.944 58.271 56.400 -0.122 0.000 0.800 191 E CB -0.330 29.353 29.700 -0.028 0.000 0.746 191 E HN 0.052 nan 8.360 nan 0.000 0.452 192 V N 1.100 120.965 119.914 -0.082 0.000 2.343 192 V HA -0.280 3.840 4.120 0.001 0.000 0.247 192 V C 2.381 178.402 176.094 -0.123 0.000 1.051 192 V CA 1.846 64.100 62.300 -0.077 0.000 1.036 192 V CB -0.748 31.059 31.823 -0.028 0.000 0.654 192 V HN 0.447 nan 8.190 nan 0.000 0.451 193 A N -0.719 122.009 122.820 -0.153 0.000 2.070 193 A HA -0.085 4.235 4.320 0.001 0.000 0.220 193 A C 2.174 179.560 177.584 -0.329 0.000 1.159 193 A CA 1.443 53.358 52.037 -0.204 0.000 0.656 193 A CB -0.411 18.485 19.000 -0.173 0.000 0.800 193 A HN 0.536 nan 8.150 nan 0.000 0.453 194 L N -0.693 120.273 121.223 -0.428 0.000 2.209 194 L HA -0.045 4.296 4.340 0.001 0.000 0.207 194 L C 1.632 178.341 176.870 -0.268 0.000 1.094 194 L CA 0.630 55.204 54.840 -0.444 0.000 0.790 194 L CB -0.297 41.436 42.059 -0.544 0.000 0.932 194 L HN 0.320 nan 8.230 nan 0.000 0.447 195 N N 0.131 118.711 118.700 -0.201 0.000 2.422 195 N HA 0.032 4.772 4.740 0.001 0.000 0.181 195 N C 1.666 177.110 175.510 -0.110 0.000 1.080 195 N CA 0.889 53.857 53.050 -0.137 0.000 0.893 195 N CB 0.189 38.613 38.487 -0.105 0.000 0.973 195 N HN 0.174 nan 8.380 nan 0.000 0.456 196 A N 0.249 123.000 122.820 -0.115 0.000 2.168 196 A HA 0.322 4.642 4.320 0.001 0.000 0.215 196 A C 1.126 178.659 177.584 -0.085 0.000 1.152 196 A CA 1.493 53.478 52.037 -0.087 0.000 0.716 196 A CB -0.145 18.807 19.000 -0.080 0.000 0.794 196 A HN 0.361 nan 8.150 nan 0.000 0.465 197 K N 0.000 120.339 120.400 -0.102 0.000 2.780 197 K HA 0.000 4.320 4.320 0.001 0.000 0.191 197 K CA 0.000 nan 56.287 nan 0.000 0.838 197 K CB 0.000 nan 32.500 nan 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543