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 2jhv_1_D DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAA AYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.604 177.584 0.033 0.000 1.274 65 A CA 0.000 52.059 52.037 0.037 0.000 0.836 65 A CB 0.000 19.021 19.000 0.034 0.000 0.831 66 M N 0.500 120.117 119.600 0.028 0.000 2.202 66 M HA 0.128 4.607 4.480 -0.001 0.000 0.262 66 M C -0.045 176.271 176.300 0.028 0.000 1.063 66 M CA 2.137 57.451 55.300 0.025 0.000 1.097 66 M CB -0.500 32.111 32.600 0.019 0.000 1.382 66 M HN 0.542 nan 8.290 nan 0.000 0.413 67 V N 1.286 121.220 119.914 0.033 0.000 2.709 67 V HA 0.486 4.606 4.120 -0.001 0.000 0.308 67 V C -2.296 173.828 176.094 0.051 0.000 1.062 67 V CA -1.782 60.540 62.300 0.037 0.000 0.901 67 V CB 1.440 33.280 31.823 0.029 0.000 1.003 67 V HN 0.139 nan 8.190 nan 0.000 0.425 68 P HA 0.129 nan 4.420 nan 0.000 0.268 68 P C 0.625 177.975 177.300 0.083 0.000 1.208 68 P CA -0.026 63.127 63.100 0.088 0.000 0.777 68 P CB 0.548 32.318 31.700 0.116 0.000 0.875 69 N N 1.118 119.875 118.700 0.095 0.000 2.272 69 N HA -0.083 4.657 4.740 -0.001 0.000 0.185 69 N C -0.276 175.274 175.510 0.066 0.000 1.014 69 N CA 0.944 54.044 53.050 0.083 0.000 0.870 69 N CB 0.024 38.569 38.487 0.097 0.000 0.975 69 N HN 0.139 nan 8.380 nan 0.000 0.433 70 V N 0.926 120.864 119.914 0.040 0.000 2.443 70 V HA 0.362 4.482 4.120 -0.001 0.000 0.293 70 V C -0.808 175.314 176.094 0.047 0.000 1.021 70 V CA -0.886 61.403 62.300 -0.017 0.000 0.848 70 V CB 1.918 33.494 31.823 -0.412 0.000 0.998 70 V HN -0.205 nan 8.190 nan 0.000 0.424 71 V N 5.863 125.818 119.914 0.068 0.000 2.357 71 V HA 0.353 4.473 4.120 -0.001 0.000 0.284 71 V C 0.062 176.171 176.094 0.025 0.000 1.018 71 V CA -0.683 61.646 62.300 0.049 0.000 0.841 71 V CB 1.857 33.696 31.823 0.027 0.000 0.991 71 V HN 0.622 nan 8.190 nan 0.000 0.437 72 V N 5.079 124.977 119.914 -0.025 0.000 2.479 72 V HA 0.144 4.264 4.120 -0.001 0.000 0.281 72 V C 1.454 177.434 176.094 -0.190 0.000 1.031 72 V CA 0.834 63.031 62.300 -0.171 0.000 1.038 72 V CB 0.937 32.589 31.823 -0.285 0.000 0.981 72 V HN 1.078 nan 8.190 nan 0.000 0.478 73 T N 1.073 115.515 114.554 -0.187 0.000 3.018 73 T HA 0.406 4.756 4.350 -0.001 0.000 0.246 73 T C 0.701 175.263 174.700 -0.229 0.000 1.026 73 T CA 0.511 62.508 62.100 -0.171 0.000 1.081 73 T CB 0.605 69.401 68.868 -0.119 0.000 0.970 73 T HN 0.955 nan 8.240 nan 0.000 0.475 74 G N 0.533 109.162 108.800 -0.285 0.000 2.677 74 G HA2 0.613 4.573 3.960 -0.001 0.000 0.291 74 G HA3 0.613 4.573 3.960 -0.001 0.000 0.291 74 G C -2.345 172.339 174.900 -0.360 0.000 1.435 74 G CA -0.941 43.974 45.100 -0.309 0.000 0.826 74 G HN 0.504 nan 8.290 nan 0.000 0.491 75 L N 0.659 121.661 121.223 -0.368 0.000 2.409 75 L HA 0.790 5.130 4.340 -0.001 0.000 0.272 75 L C -0.579 176.119 176.870 -0.287 0.000 0.980 75 L CA -0.396 54.264 54.840 -0.300 0.000 0.826 75 L CB 2.186 44.061 42.059 -0.305 0.000 1.268 75 L HN 0.554 nan 8.230 nan 0.000 0.407 76 T N 5.320 119.727 114.554 -0.245 0.000 2.855 76 T HA 0.493 4.843 4.350 -0.001 0.000 0.281 76 T C -0.296 174.253 174.700 -0.252 0.000 1.007 76 T CA -0.452 61.490 62.100 -0.263 0.000 1.009 76 T CB 1.619 70.370 68.868 -0.195 0.000 0.983 76 T HN 0.428 nan 8.240 nan 0.000 0.455 77 L N 2.999 124.019 121.223 -0.339 0.000 2.261 77 L HA 0.383 4.723 4.340 -0.001 0.000 0.289 77 L C -0.279 176.504 176.870 -0.145 0.000 1.059 77 L CA -0.881 53.843 54.840 -0.193 0.000 0.816 77 L CB 1.030 42.928 42.059 -0.269 0.000 1.191 77 L HN 0.403 nan 8.230 nan 0.000 0.431 78 V N 3.344 123.225 119.914 -0.055 0.000 2.387 78 V HA 0.087 4.206 4.120 -0.001 0.000 0.260 78 V C 0.050 176.156 176.094 0.021 0.000 1.054 78 V CA -0.233 62.040 62.300 -0.045 0.000 0.967 78 V CB 0.892 32.686 31.823 -0.049 0.000 1.036 78 V HN 0.853 nan 8.190 nan 0.000 0.481 79 C N 5.152 124.455 119.300 0.005 0.000 2.571 79 C HA 0.404 4.864 4.460 -0.001 0.000 0.343 79 C C 1.633 176.629 174.990 0.011 0.000 1.082 79 C CA -0.016 59.044 59.018 0.072 0.000 1.339 79 C CB 0.787 28.613 27.740 0.143 0.000 1.893 79 C HN 0.980 nan 8.230 nan 0.000 0.445 80 S N 2.746 118.455 115.700 0.015 0.000 2.442 80 S HA -0.133 4.336 4.470 -0.001 0.000 0.236 80 S C 1.412 175.980 174.600 -0.054 0.000 1.007 80 S CA 1.442 59.626 58.200 -0.026 0.000 0.965 80 S CB -0.319 62.873 63.200 -0.014 0.000 0.773 80 S HN 1.093 nan 8.310 nan 0.000 0.504 81 S N 1.327 117.030 115.700 0.004 0.000 2.593 81 S HA 0.555 5.025 4.470 -0.001 0.000 0.217 81 S C 0.685 174.993 174.600 -0.487 0.000 0.966 81 S CA -0.062 58.115 58.200 -0.039 0.000 0.914 81 S CB -0.337 63.004 63.200 0.235 0.000 0.776 81 S HN 0.678 nan 8.310 nan 0.000 0.523 82 A N 3.021 125.505 122.820 -0.560 0.000 2.409 82 A HA 0.552 4.872 4.320 -0.001 0.000 0.262 82 A C -1.111 176.042 177.584 -0.719 0.000 1.113 82 A CA -1.423 49.978 52.037 -1.060 0.000 0.790 82 A CB 0.208 18.893 19.000 -0.523 0.000 1.046 82 A HN 0.238 nan 8.150 nan 0.000 0.496 83 P HA 0.129 nan 4.420 nan 0.000 0.229 83 P C 0.693 177.844 177.300 -0.247 0.000 1.160 83 P CA 1.327 64.171 63.100 -0.427 0.000 0.777 83 P CB 0.326 31.807 31.700 -0.366 0.000 0.814 84 G N -0.224 108.445 108.800 -0.218 0.000 2.866 84 G HA2 0.551 4.511 3.960 -0.001 0.000 0.289 84 G HA3 0.551 4.511 3.960 -0.001 0.000 0.289 84 G C -3.028 171.799 174.900 -0.121 0.000 1.396 84 G CA -1.276 43.749 45.100 -0.124 0.000 0.848 84 G HN -0.203 nan 8.290 nan 0.000 0.515 85 P HA 0.365 nan 4.420 nan 0.000 0.274 85 P C -0.843 176.389 177.300 -0.113 0.000 1.231 85 P CA -0.191 62.850 63.100 -0.098 0.000 0.790 85 P CB 1.482 33.144 31.700 -0.064 0.000 0.951 86 L N 2.117 123.194 121.223 -0.244 0.000 2.488 86 L HA 0.331 4.670 4.340 -0.001 0.000 0.250 86 L C 0.371 176.872 176.870 -0.616 0.000 1.280 86 L CA -0.187 54.303 54.840 -0.583 0.000 0.929 86 L CB 0.397 41.980 42.059 -0.793 0.000 1.200 86 L HN 0.424 nan 8.230 nan 0.000 0.495 87 E N 2.306 122.403 120.200 -0.172 0.000 2.317 87 E HA 0.673 5.023 4.350 -0.001 0.000 0.270 87 E C -1.180 175.460 176.600 0.067 0.000 0.885 87 E CA -0.988 55.359 56.400 -0.088 0.000 0.760 87 E CB 2.805 32.439 29.700 -0.109 0.000 1.227 87 E HN 0.194 nan 8.360 nan 0.000 0.434 88 L N 1.724 122.863 121.223 -0.139 0.000 2.296 88 L HA 0.341 4.680 4.340 -0.001 0.000 0.286 88 L C -0.434 176.280 176.870 -0.258 0.000 1.023 88 L CA -1.034 53.573 54.840 -0.389 0.000 0.812 88 L CB 1.397 42.930 42.059 -0.877 0.000 1.223 88 L HN 0.593 nan 8.230 nan 0.000 0.421 89 D N 3.921 124.280 120.400 -0.068 0.000 2.411 89 D HA 0.202 4.842 4.640 -0.001 0.000 0.225 89 D C 0.634 176.943 176.300 0.016 0.000 1.156 89 D CA -0.143 53.836 54.000 -0.034 0.000 0.874 89 D CB 1.088 41.903 40.800 0.025 0.000 1.034 89 D HN 0.415 nan 8.370 nan 0.000 0.502 90 L N 2.806 123.949 121.223 -0.134 0.000 2.599 90 L HA 0.015 4.354 4.340 -0.001 0.000 0.230 90 L C 2.229 179.056 176.870 -0.072 0.000 1.141 90 L CA 0.581 55.335 54.840 -0.143 0.000 0.877 90 L CB -0.271 41.504 42.059 -0.473 0.000 1.009 90 L HN 0.423 nan 8.230 nan 0.000 0.447 91 T N -3.343 111.180 114.554 -0.052 0.000 3.043 91 T HA 0.090 4.440 4.350 -0.001 0.000 0.263 91 T C 1.272 175.968 174.700 -0.007 0.000 1.094 91 T CA 0.424 62.507 62.100 -0.029 0.000 1.127 91 T CB -0.108 68.738 68.868 -0.036 0.000 0.905 91 T HN 0.257 nan 8.240 nan 0.000 0.490 92 G N 0.917 109.724 108.800 0.012 0.000 2.514 92 G HA2 0.292 4.252 3.960 -0.001 0.000 0.245 92 G HA3 0.292 4.252 3.960 -0.001 0.000 0.245 92 G C -0.756 174.129 174.900 -0.025 0.000 1.488 92 G CA -0.398 44.704 45.100 0.004 0.000 1.063 92 G HN 0.367 nan 8.290 nan 0.000 0.557 93 D N -0.296 120.059 120.400 -0.074 0.000 2.295 93 D HA 0.183 4.823 4.640 -0.001 0.000 0.248 93 D C 1.602 177.710 176.300 -0.320 0.000 1.154 93 D CA -0.300 53.619 54.000 -0.134 0.000 0.857 93 D CB 1.272 42.002 40.800 -0.115 0.000 1.117 93 D HN 0.135 nan 8.370 nan 0.000 0.468 94 L N 2.863 123.919 121.223 -0.280 0.000 2.291 94 L HA -0.040 4.299 4.340 -0.001 0.000 0.214 94 L C 1.982 178.458 176.870 -0.657 0.000 1.120 94 L CA 0.517 55.074 54.840 -0.472 0.000 0.799 94 L CB -0.078 41.982 42.059 0.002 0.000 0.925 94 L HN 0.399 nan 8.230 nan 0.000 0.446 95 E N -0.090 119.894 120.200 -0.359 0.000 2.274 95 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 95 E C 2.256 178.683 176.600 -0.287 0.000 0.996 95 E CA 0.461 56.717 56.400 -0.239 0.000 0.840 95 E CB 0.055 29.681 29.700 -0.124 0.000 0.772 95 E HN 0.309 nan 8.360 nan 0.000 0.491 96 S N 0.786 116.234 115.700 -0.419 0.000 2.389 96 S HA -0.211 4.259 4.470 -0.001 0.000 0.229 96 S C 1.539 176.021 174.600 -0.197 0.000 1.048 96 S CA 1.968 59.979 58.200 -0.315 0.000 1.117 96 S CB -0.453 62.538 63.200 -0.347 0.000 1.020 96 S HN 0.445 nan 8.310 nan 0.000 0.430 97 F N 0.559 120.522 119.950 0.021 0.000 2.804 97 F HA 0.394 4.920 4.527 -0.001 0.000 0.303 97 F C 1.630 177.453 175.800 0.039 0.000 1.154 97 F CA -0.221 57.783 58.000 0.007 0.000 1.401 97 F CB -0.326 38.660 39.000 -0.024 0.000 1.106 97 F HN -0.021 nan 8.300 nan 0.000 0.568 98 K N 0.603 121.075 120.400 0.120 0.000 2.217 98 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 98 K C 1.135 177.778 176.600 0.073 0.000 1.051 98 K CA 0.677 57.031 56.287 0.112 0.000 0.952 98 K CB 0.051 32.580 32.500 0.048 0.000 0.736 98 K HN 0.018 nan 8.250 nan 0.000 0.453 99 K N 1.170 121.599 120.400 0.049 0.000 2.493 99 K HA 0.160 4.480 4.320 -0.001 0.000 0.207 99 K C -0.107 176.521 176.600 0.046 0.000 1.033 99 K CA 0.247 56.555 56.287 0.036 0.000 1.161 99 K CB 0.633 33.142 32.500 0.016 0.000 0.873 99 K HN 0.250 nan 8.250 nan 0.000 0.491 100 Q N -0.936 118.904 119.800 0.066 0.000 2.528 100 Q HA 0.512 4.851 4.340 -0.001 0.000 0.289 100 Q C -0.949 175.061 176.000 0.017 0.000 1.091 100 Q CA -0.829 55.002 55.803 0.047 0.000 0.797 100 Q CB 2.521 31.295 28.738 0.060 0.000 1.466 100 Q HN -0.094 nan 8.270 nan 0.000 0.436 101 S N 0.191 115.876 115.700 -0.024 0.000 2.543 101 S HA 0.612 5.082 4.470 -0.001 0.000 0.271 101 S C -1.763 172.841 174.600 0.006 0.000 1.148 101 S CA -0.563 57.636 58.200 -0.002 0.000 0.914 101 S CB 0.607 63.850 63.200 0.072 0.000 1.096 101 S HN 0.382 nan 8.310 nan 0.000 0.471 102 F N 2.662 122.737 119.950 0.210 0.000 2.410 102 F HA 0.456 4.982 4.527 -0.001 0.000 0.348 102 F C 0.440 176.328 175.800 0.147 0.000 1.106 102 F CA -0.831 57.273 58.000 0.173 0.000 1.163 102 F CB 1.060 40.175 39.000 0.192 0.000 1.129 102 F HN 0.187 nan 8.300 nan 0.000 0.516 103 V N 5.446 125.583 119.914 0.372 0.000 2.407 103 V HA 0.359 4.479 4.120 -0.001 0.000 0.278 103 V C 0.031 176.263 176.094 0.230 0.000 1.037 103 V CA -0.651 61.795 62.300 0.244 0.000 0.900 103 V CB 1.282 33.238 31.823 0.221 0.000 0.983 103 V HN 0.522 nan 8.190 nan 0.000 0.459 104 L N 4.467 125.714 121.223 0.039 0.000 2.346 104 L HA 0.540 4.880 4.340 -0.001 0.000 0.276 104 L C 0.196 176.775 176.870 -0.486 0.000 1.006 104 L CA -0.699 54.051 54.840 -0.151 0.000 0.817 104 L CB 1.944 43.921 42.059 -0.137 0.000 1.272 104 L HN 0.541 nan 8.230 nan 0.000 0.421 105 K N 3.458 123.179 120.400 -1.133 0.000 2.379 105 K HA 0.083 4.402 4.320 -0.001 0.000 0.284 105 K C 0.027 176.376 176.600 -0.419 0.000 1.044 105 K CA -0.356 55.382 56.287 -0.915 0.000 0.974 105 K CB 0.611 32.295 32.500 -1.361 0.000 0.962 105 K HN 0.636 nan 8.250 nan 0.000 0.474 106 E N 3.036 123.087 120.200 -0.248 0.000 2.568 106 E HA -0.070 4.280 4.350 -0.001 0.000 0.262 106 E C 0.645 177.193 176.600 -0.087 0.000 0.961 106 E CA 0.533 56.861 56.400 -0.120 0.000 0.945 106 E CB 0.157 29.814 29.700 -0.071 0.000 0.924 106 E HN 0.859 nan 8.360 nan 0.000 0.467 107 G N 1.800 110.586 108.800 -0.024 0.000 2.253 107 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.251 107 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.251 107 G C 0.398 175.326 174.900 0.047 0.000 0.998 107 G CA 0.120 45.227 45.100 0.012 0.000 0.621 107 G HN 1.245 nan 8.290 nan 0.000 0.524 108 V N -0.940 119.005 119.914 0.051 0.000 2.715 108 V HA 0.665 4.784 4.120 -0.001 0.000 0.299 108 V C 0.458 176.673 176.094 0.201 0.000 1.054 108 V CA -0.631 61.746 62.300 0.128 0.000 1.077 108 V CB 1.401 33.335 31.823 0.184 0.000 0.972 108 V HN 0.361 nan 8.190 nan 0.000 0.484 109 E N 3.130 123.429 120.200 0.166 0.000 2.349 109 E HA 0.579 4.929 4.350 -0.001 0.000 0.265 109 E C -1.128 175.596 176.600 0.206 0.000 1.064 109 E CA -0.239 56.234 56.400 0.122 0.000 0.886 109 E CB 1.308 31.032 29.700 0.041 0.000 1.036 109 E HN 0.905 nan 8.360 nan 0.000 0.413 110 Y N -1.095 119.225 120.300 0.032 0.000 2.604 110 Y HA 0.549 5.099 4.550 -0.001 0.000 0.331 110 Y C -1.115 174.787 175.900 0.004 0.000 1.158 110 Y CA -1.261 56.852 58.100 0.023 0.000 1.056 110 Y CB 0.969 39.455 38.460 0.044 0.000 1.330 110 Y HN 0.297 nan 8.280 nan 0.000 0.457 111 R N 1.916 122.442 120.500 0.043 0.000 2.892 111 R HA 0.763 5.102 4.340 -0.001 0.000 0.265 111 R C -1.431 174.919 176.300 0.082 0.000 1.025 111 R CA -1.198 54.884 56.100 -0.030 0.000 0.982 111 R CB 2.731 32.974 30.300 -0.095 0.000 1.185 111 R HN 0.752 nan 8.270 nan 0.000 0.484 112 I N 1.286 121.872 120.570 0.026 0.000 2.377 112 I HA 0.303 4.473 4.170 -0.001 0.000 0.293 112 I C -0.180 175.863 176.117 -0.123 0.000 0.987 112 I CA -0.412 60.892 61.300 0.008 0.000 1.185 112 I CB 1.543 39.619 38.000 0.126 0.000 1.341 112 I HN 0.276 nan 8.210 nan 0.000 0.455 113 K N 7.101 127.425 120.400 -0.128 0.000 2.323 113 K HA 0.560 4.880 4.320 -0.001 0.000 0.259 113 K C -1.322 175.203 176.600 -0.125 0.000 0.947 113 K CA -0.617 55.590 56.287 -0.133 0.000 0.819 113 K CB 1.199 33.624 32.500 -0.124 0.000 1.109 113 K HN 0.439 nan 8.250 nan 0.000 0.429 114 I N 3.086 123.618 120.570 -0.064 0.000 2.362 114 I HA 0.243 4.412 4.170 -0.001 0.000 0.289 114 I C -0.183 175.949 176.117 0.024 0.000 0.994 114 I CA -0.558 60.692 61.300 -0.083 0.000 1.158 114 I CB 1.335 39.271 38.000 -0.106 0.000 1.315 114 I HN 0.539 nan 8.210 nan 0.000 0.451 115 S N 6.936 122.594 115.700 -0.071 0.000 2.565 115 S HA 0.872 5.342 4.470 -0.001 0.000 0.290 115 S C -0.590 174.004 174.600 -0.011 0.000 1.150 115 S CA -0.488 57.677 58.200 -0.058 0.000 1.058 115 S CB 1.664 64.787 63.200 -0.128 0.000 1.032 115 S HN 0.501 nan 8.310 nan 0.000 0.510 116 F N -0.449 119.396 119.950 -0.176 0.000 2.708 116 F HA 0.625 5.151 4.527 -0.001 0.000 0.309 116 F C -1.133 174.637 175.800 -0.051 0.000 1.120 116 F CA -1.344 56.551 58.000 -0.174 0.000 0.978 116 F CB 1.048 39.881 39.000 -0.278 0.000 1.283 116 F HN 0.583 nan 8.300 nan 0.000 0.439 117 R N 2.042 122.569 120.500 0.045 0.000 2.589 117 R HA 0.893 5.232 4.340 -0.001 0.000 0.293 117 R C -2.054 174.342 176.300 0.159 0.000 0.963 117 R CA -1.091 55.015 56.100 0.009 0.000 0.905 117 R CB 2.132 32.396 30.300 -0.059 0.000 1.144 117 R HN 0.565 nan 8.270 nan 0.000 0.459 118 V N 3.277 123.309 119.914 0.197 0.000 2.384 118 V HA 0.180 4.299 4.120 -0.001 0.000 0.287 118 V C -0.029 176.145 176.094 0.134 0.000 1.020 118 V CA -0.763 61.670 62.300 0.221 0.000 0.850 118 V CB 1.368 33.394 31.823 0.339 0.000 0.987 118 V HN 0.871 nan 8.190 nan 0.000 0.436 119 N N 2.997 121.754 118.700 0.095 0.000 2.439 119 N HA 0.165 4.905 4.740 -0.001 0.000 0.176 119 N C 1.432 176.979 175.510 0.063 0.000 1.029 119 N CA 0.648 53.736 53.050 0.062 0.000 0.886 119 N CB 0.695 39.210 38.487 0.048 0.000 1.057 119 N HN 0.556 nan 8.380 nan 0.000 0.437 120 R N -0.487 120.057 120.500 0.073 0.000 2.650 120 R HA 0.293 4.633 4.340 -0.001 0.000 0.212 120 R C -0.270 176.072 176.300 0.070 0.000 0.904 120 R CA 0.104 56.241 56.100 0.063 0.000 1.021 120 R CB 1.343 31.676 30.300 0.054 0.000 1.519 120 R HN 0.052 nan 8.270 nan 0.000 0.639 121 E N 0.634 120.883 120.200 0.082 0.000 2.317 121 E HA 0.278 4.628 4.350 -0.001 0.000 0.270 121 E C -1.208 175.452 176.600 0.098 0.000 0.885 121 E CA -0.876 55.573 56.400 0.081 0.000 0.760 121 E CB 2.853 32.597 29.700 0.073 0.000 1.227 121 E HN -0.093 nan 8.360 nan 0.000 0.434 122 I N 1.934 122.558 120.570 0.090 0.000 2.815 122 I HA -0.056 4.114 4.170 -0.001 0.000 0.291 122 I C -0.457 175.718 176.117 0.097 0.000 1.209 122 I CA 0.672 62.029 61.300 0.095 0.000 1.431 122 I CB 0.470 38.512 38.000 0.070 0.000 1.351 122 I HN 0.174 nan 8.210 nan 0.000 0.585 123 V N 6.188 126.171 119.914 0.114 0.000 2.769 123 V HA 0.683 4.802 4.120 -0.001 0.000 0.312 123 V C -0.422 175.727 176.094 0.092 0.000 1.061 123 V CA -0.375 61.993 62.300 0.113 0.000 0.931 123 V CB 2.262 34.160 31.823 0.125 0.000 1.010 123 V HN 0.876 nan 8.190 nan 0.000 0.433 124 S N 1.278 117.017 115.700 0.066 0.000 2.599 124 S HA 0.787 5.257 4.470 -0.001 0.000 0.287 124 S C 0.410 175.018 174.600 0.014 0.000 1.105 124 S CA -0.101 58.120 58.200 0.035 0.000 0.899 124 S CB 1.801 65.009 63.200 0.014 0.000 1.100 124 S HN 2.297 nan 8.310 nan 0.000 0.482 125 G N 0.425 109.220 108.800 -0.009 0.000 2.160 125 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 125 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 125 G C -0.130 174.724 174.900 -0.077 0.000 1.022 125 G CA 0.264 45.342 45.100 -0.037 0.000 0.741 125 G HN 0.912 nan 8.290 nan 0.000 0.508 126 M N 0.155 119.709 119.600 -0.076 0.000 2.251 126 M HA 0.476 4.956 4.480 -0.001 0.000 0.343 126 M C 0.483 176.579 176.300 -0.340 0.000 1.245 126 M CA 1.034 56.182 55.300 -0.253 0.000 1.061 126 M CB 0.448 32.871 32.600 -0.294 0.000 1.723 126 M HN 0.215 nan 8.290 nan 0.000 0.449 127 K N 3.162 123.271 120.400 -0.484 0.000 2.535 127 K HA 0.244 4.564 4.320 -0.001 0.000 0.251 127 K C -2.216 174.200 176.600 -0.306 0.000 0.942 127 K CA -0.746 55.353 56.287 -0.312 0.000 0.798 127 K CB 1.489 33.873 32.500 -0.194 0.000 1.267 127 K HN 0.623 nan 8.250 nan 0.000 0.434 128 Y N 5.292 125.481 120.300 -0.185 0.000 2.331 128 Y HA 0.482 5.032 4.550 -0.001 0.000 0.338 128 Y C -1.092 174.912 175.900 0.174 0.000 0.976 128 Y CA -0.922 57.248 58.100 0.118 0.000 1.137 128 Y CB 0.655 39.309 38.460 0.324 0.000 1.172 128 Y HN 0.434 nan 8.280 nan 0.000 0.478 129 I N 6.603 126.982 120.570 -0.318 0.000 2.378 129 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 129 I C -0.638 175.120 176.117 -0.599 0.000 0.992 129 I CA -0.611 60.445 61.300 -0.407 0.000 1.154 129 I CB 1.543 39.396 38.000 -0.246 0.000 1.315 129 I HN 0.500 nan 8.210 nan 0.000 0.448 130 Q N 5.283 124.781 119.800 -0.504 0.000 2.316 130 Q HA 0.462 4.801 4.340 -0.001 0.000 0.264 130 Q C -1.154 174.660 176.000 -0.311 0.000 0.987 130 Q CA -0.754 54.861 55.803 -0.314 0.000 0.852 130 Q CB 2.411 31.099 28.738 -0.084 0.000 1.287 130 Q HN 0.543 nan 8.270 nan 0.000 0.448 131 H N 1.618 120.623 119.070 -0.109 0.000 2.587 131 H HA 0.317 4.873 4.556 -0.001 0.000 0.325 131 H C -0.679 174.580 175.328 -0.115 0.000 1.012 131 H CA -0.346 55.623 56.048 -0.131 0.000 1.213 131 H CB 1.651 31.385 29.762 -0.048 0.000 1.431 131 H HN 0.486 nan 8.280 nan 0.000 0.492 132 T N 3.891 118.376 114.554 -0.115 0.000 2.867 132 T HA 0.412 4.761 4.350 -0.001 0.000 0.282 132 T C -0.566 174.012 174.700 -0.202 0.000 1.000 132 T CA -0.496 61.575 62.100 -0.049 0.000 1.042 132 T CB 0.707 69.574 68.868 -0.001 0.000 0.973 132 T HN 0.328 nan 8.240 nan 0.000 0.465 133 Y N 0.855 121.165 120.300 0.016 0.000 2.477 133 Y HA 0.571 5.121 4.550 -0.001 0.000 0.347 133 Y C 0.462 176.344 175.900 -0.030 0.000 0.981 133 Y CA -1.263 56.833 58.100 -0.006 0.000 1.033 133 Y CB 1.777 40.218 38.460 -0.031 0.000 1.245 133 Y HN 0.350 nan 8.280 nan 0.000 0.455 134 R N 1.609 122.150 120.500 0.069 0.000 2.494 134 R HA 0.416 4.755 4.340 -0.001 0.000 0.305 134 R C -0.630 175.662 176.300 -0.013 0.000 0.959 134 R CA -1.174 54.894 56.100 -0.053 0.000 0.864 134 R CB 1.571 31.756 30.300 -0.192 0.000 1.159 134 R HN 0.679 nan 8.270 nan 0.000 0.446 135 K N 1.284 121.665 120.400 -0.032 0.000 3.177 135 K HA -0.273 4.046 4.320 -0.001 0.000 0.266 135 K C 0.611 177.215 176.600 0.007 0.000 0.937 135 K CA 0.772 57.046 56.287 -0.022 0.000 0.702 135 K CB -1.419 31.061 32.500 -0.033 0.000 1.365 135 K HN 1.222 nan 8.250 nan 0.000 0.466 136 G N -1.746 107.071 108.800 0.028 0.000 2.179 136 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 136 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 136 G C 0.076 175.069 174.900 0.154 0.000 0.977 136 G CA 0.092 45.215 45.100 0.038 0.000 0.641 136 G HN 0.316 nan 8.290 nan 0.000 0.533 137 V N 0.429 120.457 119.914 0.191 0.000 2.540 137 V HA 0.521 4.641 4.120 -0.001 0.000 0.302 137 V C 0.475 176.626 176.094 0.095 0.000 1.035 137 V CA -1.090 61.297 62.300 0.144 0.000 0.873 137 V CB 1.909 33.757 31.823 0.041 0.000 0.992 137 V HN 0.357 nan 8.190 nan 0.000 0.428 138 K N 3.772 124.128 120.400 -0.074 0.000 2.383 138 K HA 0.312 4.631 4.320 -0.001 0.000 0.286 138 K C 0.784 177.237 176.600 -0.244 0.000 1.051 138 K CA -0.123 55.874 56.287 -0.484 0.000 0.974 138 K CB 0.507 32.696 32.500 -0.518 0.000 0.968 138 K HN 0.797 nan 8.250 nan 0.000 0.475 139 I N -0.410 120.027 120.570 -0.221 0.000 4.070 139 I HA 0.371 4.541 4.170 -0.001 0.000 0.328 139 I C -0.369 175.692 176.117 -0.093 0.000 1.298 139 I CA -0.332 60.907 61.300 -0.101 0.000 1.173 139 I CB 0.520 38.505 38.000 -0.025 0.000 1.051 139 I HN 0.426 nan 8.210 nan 0.000 0.409 140 D N 1.200 121.514 120.400 -0.143 0.000 2.769 140 D HA 0.332 4.972 4.640 -0.001 0.000 0.219 140 D C -1.421 174.788 176.300 -0.152 0.000 1.245 140 D CA -0.551 53.381 54.000 -0.114 0.000 0.801 140 D CB 1.907 42.664 40.800 -0.072 0.000 1.598 140 D HN 0.133 nan 8.370 nan 0.000 0.485 141 K N 2.286 122.591 120.400 -0.159 0.000 2.413 141 K HA 0.675 4.994 4.320 -0.001 0.000 0.257 141 K C -1.487 174.955 176.600 -0.263 0.000 0.946 141 K CA -0.441 55.686 56.287 -0.268 0.000 0.823 141 K CB 1.536 33.897 32.500 -0.232 0.000 1.109 141 K HN 0.439 nan 8.250 nan 0.000 0.427 142 T N 3.083 117.445 114.554 -0.320 0.000 2.879 142 T HA 0.312 4.662 4.350 -0.001 0.000 0.290 142 T C -1.413 173.012 174.700 -0.457 0.000 0.993 142 T CA -0.882 61.001 62.100 -0.362 0.000 0.975 142 T CB 1.334 70.017 68.868 -0.308 0.000 0.981 142 T HN 0.478 nan 8.240 nan 0.000 0.439 143 D N 1.499 121.616 120.400 -0.472 0.000 2.252 143 D HA 0.484 5.123 4.640 -0.001 0.000 0.245 143 D C -1.020 175.000 176.300 -0.467 0.000 1.009 143 D CA -0.294 53.492 54.000 -0.356 0.000 0.870 143 D CB 1.345 42.012 40.800 -0.222 0.000 1.251 143 D HN 0.441 nan 8.370 nan 0.000 0.460 144 Y N 0.563 120.873 120.300 0.016 0.000 2.338 144 Y HA 0.278 4.827 4.550 -0.001 0.000 0.333 144 Y C 0.285 176.154 175.900 -0.053 0.000 0.968 144 Y CA -0.942 57.218 58.100 0.099 0.000 1.123 144 Y CB 1.591 40.255 38.460 0.340 0.000 1.165 144 Y HN 0.094 nan 8.280 nan 0.000 0.452 145 M N 4.048 123.698 119.600 0.083 0.000 2.194 145 M HA 0.115 4.595 4.480 -0.001 0.000 0.347 145 M C 0.344 176.563 176.300 -0.136 0.000 1.439 145 M CA 0.282 55.565 55.300 -0.028 0.000 1.131 145 M CB 0.953 33.557 32.600 0.008 0.000 1.733 145 M HN 0.741 nan 8.290 nan 0.000 0.467 146 V N 3.436 123.166 119.914 -0.305 0.000 2.575 146 V HA 0.365 4.484 4.120 -0.001 0.000 0.242 146 V C 1.205 177.361 176.094 0.102 0.000 1.045 146 V CA 1.121 63.208 62.300 -0.355 0.000 1.065 146 V CB -0.355 31.152 31.823 -0.527 0.000 0.717 146 V HN 1.065 nan 8.190 nan 0.000 0.467 147 G N -0.188 108.652 108.800 0.066 0.000 2.318 147 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.367 147 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.367 147 G C -0.645 174.272 174.900 0.029 0.000 1.260 147 G CA -0.202 44.910 45.100 0.021 0.000 1.055 147 G HN 0.267 nan 8.290 nan 0.000 0.484 148 S N -0.239 115.347 115.700 -0.190 0.000 2.475 148 S HA 0.798 5.268 4.470 -0.001 0.000 0.298 148 S C -1.279 173.058 174.600 -0.438 0.000 1.119 148 S CA -0.270 57.844 58.200 -0.144 0.000 1.085 148 S CB 1.252 64.392 63.200 -0.099 0.000 1.028 148 S HN 0.566 nan 8.310 nan 0.000 0.489 149 Y N 0.133 120.397 120.300 -0.060 0.000 2.492 149 Y HA 0.619 5.169 4.550 -0.001 0.000 0.346 149 Y C 0.650 176.546 175.900 -0.007 0.000 0.997 149 Y CA -0.886 57.134 58.100 -0.134 0.000 1.025 149 Y CB 1.900 40.200 38.460 -0.267 0.000 1.263 149 Y HN 0.793 nan 8.280 nan 0.000 0.454 150 G N 1.939 110.846 108.800 0.179 0.000 2.491 150 G HA2 0.614 4.573 3.960 -0.001 0.000 0.327 150 G HA3 0.614 4.573 3.960 -0.001 0.000 0.327 150 G C -2.912 172.175 174.900 0.312 0.000 1.189 150 G CA -1.992 43.233 45.100 0.208 0.000 0.956 150 G HN 0.313 nan 8.290 nan 0.000 0.491 151 P HA 0.300 nan 4.420 nan 0.000 0.275 151 P C -0.631 176.745 177.300 0.126 0.000 1.228 151 P CA -0.080 63.127 63.100 0.178 0.000 0.786 151 P CB 1.303 33.070 31.700 0.112 0.000 0.927 152 R N 0.412 120.946 120.500 0.056 0.000 2.753 152 R HA 0.559 4.898 4.340 -0.001 0.000 0.272 152 R C -0.032 176.205 176.300 -0.105 0.000 1.034 152 R CA -0.668 55.409 56.100 -0.039 0.000 0.869 152 R CB -0.083 30.162 30.300 -0.092 0.000 1.264 152 R HN 0.216 nan 8.270 nan 0.000 0.481 153 A N 1.531 124.286 122.820 -0.107 0.000 1.873 153 A HA 0.249 4.569 4.320 -0.001 0.000 0.215 153 A C 1.106 178.591 177.584 -0.165 0.000 1.186 153 A CA 1.408 53.381 52.037 -0.107 0.000 0.616 153 A CB -0.704 18.249 19.000 -0.077 0.000 0.823 153 A HN 0.862 nan 8.150 nan 0.000 0.442 154 A N -0.383 122.302 122.820 -0.225 0.000 2.354 154 A HA 0.615 4.935 4.320 -0.001 0.000 0.269 154 A C 0.647 177.990 177.584 -0.402 0.000 1.109 154 A CA 0.008 51.891 52.037 -0.257 0.000 0.800 154 A CB -0.122 18.743 19.000 -0.225 0.000 1.045 154 A HN 1.378 nan 8.150 nan 0.000 0.489 155 A N 1.448 124.070 122.820 -0.329 0.000 2.520 155 A HA 0.463 4.782 4.320 -0.001 0.000 0.235 155 A C -0.436 176.849 177.584 -0.498 0.000 1.065 155 A CA 0.340 52.148 52.037 -0.382 0.000 0.764 155 A CB -0.253 18.596 19.000 -0.252 0.000 1.002 155 A HN 0.688 nan 8.150 nan 0.000 0.502 156 Y N 0.172 120.097 120.300 -0.626 0.000 2.432 156 Y HA 0.484 5.034 4.550 -0.001 0.000 0.322 156 Y C 0.736 176.278 175.900 -0.597 0.000 1.246 156 Y CA -0.249 57.458 58.100 -0.655 0.000 1.268 156 Y CB 1.227 39.066 38.460 -1.036 0.000 1.276 156 Y HN 0.632 nan 8.280 nan 0.000 0.499 157 E N 1.752 121.913 120.200 -0.064 0.000 2.275 157 E HA 0.277 4.626 4.350 -0.001 0.000 0.270 157 E C -1.897 174.846 176.600 0.238 0.000 0.882 157 E CA -0.761 55.668 56.400 0.047 0.000 0.758 157 E CB 2.769 32.462 29.700 -0.012 0.000 1.195 157 E HN 0.443 nan 8.360 nan 0.000 0.419 158 F N 3.063 123.121 119.950 0.179 0.000 2.482 158 F HA 0.510 5.037 4.527 -0.001 0.000 0.331 158 F C -1.649 174.188 175.800 0.062 0.000 1.115 158 F CA -0.773 57.342 58.000 0.192 0.000 0.955 158 F CB 0.882 40.067 39.000 0.308 0.000 1.136 158 F HN 0.361 nan 8.300 nan 0.000 0.452 159 L N 5.386 126.005 121.223 -1.006 0.000 2.341 159 L HA 0.453 4.792 4.340 -0.001 0.000 0.278 159 L C 0.264 176.491 176.870 -1.072 0.000 1.005 159 L CA -0.850 53.519 54.840 -0.786 0.000 0.818 159 L CB 2.247 44.077 42.059 -0.383 0.000 1.259 159 L HN 0.820 nan 8.230 nan 0.000 0.418 160 T N 0.557 114.715 114.554 -0.659 0.000 2.766 160 T HA 0.382 4.732 4.350 -0.001 0.000 0.295 160 T C -2.434 172.124 174.700 -0.236 0.000 1.024 160 T CA -1.294 60.545 62.100 -0.436 0.000 1.018 160 T CB 0.694 69.324 68.868 -0.397 0.000 1.002 160 T HN 0.215 nan 8.240 nan 0.000 0.532 161 P HA 0.290 nan 4.420 nan 0.000 0.274 161 P C -0.558 176.684 177.300 -0.097 0.000 1.237 161 P CA -0.728 62.344 63.100 -0.047 0.000 0.793 161 P CB 0.327 32.054 31.700 0.044 0.000 0.977 162 V N 2.523 122.375 119.914 -0.102 0.000 2.617 162 V HA 0.024 4.144 4.120 -0.001 0.000 0.304 162 V C 0.906 176.877 176.094 -0.205 0.000 1.040 162 V CA 0.692 62.900 62.300 -0.154 0.000 1.149 162 V CB -0.619 31.143 31.823 -0.102 0.000 0.914 162 V HN 0.639 nan 8.190 nan 0.000 0.487 163 E N 3.903 123.855 120.200 -0.413 0.000 2.378 163 E HA 0.650 4.999 4.350 -0.001 0.000 0.265 163 E C -1.023 175.305 176.600 -0.453 0.000 0.932 163 E CA -1.062 55.072 56.400 -0.442 0.000 0.795 163 E CB 2.700 32.138 29.700 -0.437 0.000 1.296 163 E HN 0.627 nan 8.360 nan 0.000 0.438 164 E N -0.074 120.027 120.200 -0.164 0.000 2.222 164 E HA 0.533 4.883 4.350 -0.001 0.000 0.267 164 E C -1.109 175.628 176.600 0.229 0.000 0.884 164 E CA -0.902 55.522 56.400 0.041 0.000 0.764 164 E CB 2.004 31.720 29.700 0.026 0.000 1.169 164 E HN 0.635 nan 8.360 nan 0.000 0.413 165 A N 4.994 128.015 122.820 0.335 0.000 2.477 165 A HA 0.333 4.652 4.320 -0.001 0.000 0.246 165 A C -2.175 175.453 177.584 0.074 0.000 1.078 165 A CA -0.939 51.213 52.037 0.191 0.000 0.770 165 A CB -0.116 18.910 19.000 0.043 0.000 1.011 165 A HN 0.389 nan 8.150 nan 0.000 0.494 166 P HA 0.427 nan 4.420 nan 0.000 0.277 166 P C -0.758 176.559 177.300 0.027 0.000 1.271 166 P CA -0.406 62.717 63.100 0.037 0.000 0.795 166 P CB 0.800 32.529 31.700 0.049 0.000 1.101 167 K N -1.032 119.386 120.400 0.029 0.000 2.435 167 K HA 0.645 4.965 4.320 -0.001 0.000 0.251 167 K C -0.620 175.993 176.600 0.021 0.000 0.954 167 K CA -0.154 56.142 56.287 0.015 0.000 0.820 167 K CB 1.589 34.095 32.500 0.011 0.000 1.292 167 K HN 0.906 nan 8.250 nan 0.000 0.436 168 G N 1.795 110.603 108.800 0.012 0.000 2.603 168 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 168 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 168 G C 0.263 175.172 174.900 0.015 0.000 1.286 168 G CA -0.121 44.986 45.100 0.012 0.000 0.871 168 G HN 0.607 nan 8.290 nan 0.000 0.568 169 M N -0.121 119.485 119.600 0.010 0.000 2.117 169 M HA -0.068 4.411 4.480 -0.001 0.000 0.262 169 M C 2.386 178.692 176.300 0.010 0.000 1.065 169 M CA 1.759 57.064 55.300 0.007 0.000 1.114 169 M CB -0.516 32.086 32.600 0.003 0.000 1.361 169 M HN 0.543 nan 8.290 nan 0.000 0.408 170 L N 0.404 121.635 121.223 0.013 0.000 2.017 170 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 170 L C 2.786 179.670 176.870 0.024 0.000 1.073 170 L CA 2.171 57.017 54.840 0.010 0.000 0.745 170 L CB -2.262 39.804 42.059 0.012 0.000 0.894 170 L HN 0.365 nan 8.230 nan 0.000 0.432 171 A N -0.999 121.860 122.820 0.065 0.000 2.067 171 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 171 A C 1.597 179.295 177.584 0.189 0.000 1.156 171 A CA 0.134 52.264 52.037 0.154 0.000 0.683 171 A CB -0.258 18.821 19.000 0.131 0.000 0.808 171 A HN 0.241 nan 8.150 nan 0.000 0.455 172 R N -0.917 119.639 120.500 0.093 0.000 2.738 172 R HA 0.413 4.753 4.340 -0.001 0.000 0.268 172 R C 0.884 177.216 176.300 0.053 0.000 1.062 172 R CA 1.072 57.220 56.100 0.080 0.000 1.158 172 R CB 0.161 30.479 30.300 0.030 0.000 1.046 172 R HN 0.640 nan 8.270 nan 0.000 0.493 173 G N 0.452 109.290 108.800 0.062 0.000 2.428 173 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.202 173 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.202 173 G C -1.073 173.853 174.900 0.044 0.000 1.247 173 G CA -0.621 44.487 45.100 0.013 0.000 1.020 173 G HN 0.560 nan 8.290 nan 0.000 0.529 174 S N -0.370 115.296 115.700 -0.058 0.000 2.616 174 S HA 0.796 5.265 4.470 -0.001 0.000 0.277 174 S C -1.087 173.412 174.600 -0.167 0.000 1.234 174 S CA -0.056 58.138 58.200 -0.011 0.000 1.028 174 S CB 1.117 64.302 63.200 -0.026 0.000 0.988 174 S HN 0.599 nan 8.310 nan 0.000 0.522 175 Y N 0.248 120.538 120.300 -0.016 0.000 2.534 175 Y HA 0.514 5.064 4.550 -0.000 0.000 0.345 175 Y C 0.052 175.915 175.900 -0.062 0.000 1.031 175 Y CA -0.906 57.176 58.100 -0.029 0.000 1.022 175 Y CB 1.897 40.326 38.460 -0.052 0.000 1.292 175 Y HN 0.664 nan 8.280 nan 0.000 0.459 176 S N 3.468 119.224 115.700 0.093 0.000 2.521 176 S HA 0.856 5.326 4.470 -0.001 0.000 0.295 176 S C -1.469 173.125 174.600 -0.011 0.000 1.098 176 S CA -0.663 57.530 58.200 -0.011 0.000 0.999 176 S CB 0.938 64.124 63.200 -0.024 0.000 1.034 176 S HN 0.496 nan 8.310 nan 0.000 0.483 177 I N 2.523 122.946 120.570 -0.244 0.000 2.436 177 I HA 0.440 4.609 4.170 -0.001 0.000 0.289 177 I C -0.350 175.635 176.117 -0.221 0.000 1.010 177 I CA -0.704 60.390 61.300 -0.343 0.000 1.098 177 I CB 1.971 39.312 38.000 -1.100 0.000 1.266 177 I HN 0.669 nan 8.210 nan 0.000 0.434 178 K N 4.377 124.780 120.400 0.005 0.000 2.240 178 K HA 0.553 4.873 4.320 -0.001 0.000 0.271 178 K C -0.485 176.089 176.600 -0.043 0.000 1.018 178 K CA -0.358 55.931 56.287 0.004 0.000 0.874 178 K CB 2.111 34.666 32.500 0.092 0.000 1.098 178 K HN 0.491 nan 8.250 nan 0.000 0.458 179 S N 2.142 117.679 115.700 -0.272 0.000 2.568 179 S HA 0.598 5.068 4.470 -0.001 0.000 0.302 179 S C -0.722 173.561 174.600 -0.528 0.000 1.082 179 S CA -0.814 57.086 58.200 -0.499 0.000 1.009 179 S CB 1.319 63.947 63.200 -0.952 0.000 1.069 179 S HN 0.428 nan 8.310 nan 0.000 0.500 180 R N 0.927 121.283 120.500 -0.240 0.000 2.584 180 R HA 0.506 4.846 4.340 -0.001 0.000 0.276 180 R C -1.897 174.614 176.300 0.352 0.000 1.046 180 R CA -0.355 55.792 56.100 0.079 0.000 0.906 180 R CB 1.317 31.664 30.300 0.079 0.000 1.215 180 R HN 0.609 nan 8.270 nan 0.000 0.449 181 F N 1.236 121.384 119.950 0.331 0.000 2.482 181 F HA 0.711 5.237 4.527 -0.001 0.000 0.331 181 F C 0.061 175.989 175.800 0.213 0.000 1.115 181 F CA 0.010 58.199 58.000 0.316 0.000 0.955 181 F CB 1.994 41.235 39.000 0.401 0.000 1.136 181 F HN 0.456 nan 8.300 nan 0.000 0.452 182 T N 2.682 117.154 114.554 -0.136 0.000 2.618 182 T HA 0.529 4.879 4.350 -0.001 0.000 0.293 182 T C -1.842 172.757 174.700 -0.168 0.000 1.093 182 T CA -0.270 61.750 62.100 -0.132 0.000 1.061 182 T CB 1.333 70.138 68.868 -0.104 0.000 1.498 182 T HN 0.771 nan 8.240 nan 0.000 0.494 183 D N -0.873 119.445 120.400 -0.137 0.000 2.946 183 D HA 0.275 4.914 4.640 -0.001 0.000 0.337 183 D C -0.094 176.169 176.300 -0.062 0.000 1.332 183 D CA -0.152 53.806 54.000 -0.069 0.000 0.935 183 D CB -0.278 40.573 40.800 0.085 0.000 1.440 183 D HN 0.540 nan 8.370 nan 0.000 0.540 184 D N -1.197 119.185 120.400 -0.030 0.000 2.317 184 D HA -0.004 4.636 4.640 -0.001 0.000 0.211 184 D C 0.531 176.815 176.300 -0.025 0.000 0.966 184 D CA 0.504 54.486 54.000 -0.030 0.000 0.876 184 D CB -0.225 40.561 40.800 -0.023 0.000 0.927 184 D HN 0.241 nan 8.370 nan 0.000 0.519 185 D N 0.949 121.337 120.400 -0.021 0.000 2.363 185 D HA -0.047 4.593 4.640 -0.001 0.000 0.220 185 D C 0.424 176.694 176.300 -0.050 0.000 0.994 185 D CA 0.315 54.301 54.000 -0.024 0.000 0.890 185 D CB 0.049 40.845 40.800 -0.007 0.000 0.906 185 D HN 0.268 nan 8.370 nan 0.000 0.530 186 K N -0.593 119.762 120.400 -0.075 0.000 3.230 186 K HA -0.121 4.199 4.320 -0.001 0.000 0.285 186 K C -0.366 176.160 176.600 -0.123 0.000 1.196 186 K CA 0.430 56.666 56.287 -0.086 0.000 0.838 186 K CB -2.953 29.517 32.500 -0.051 0.000 1.262 186 K HN 0.127 nan 8.250 nan 0.000 0.492 187 T N 2.131 116.560 114.554 -0.208 0.000 2.853 187 T HA 0.025 4.375 4.350 -0.001 0.000 0.298 187 T C 0.324 174.789 174.700 -0.392 0.000 0.978 187 T CA -0.102 61.814 62.100 -0.306 0.000 1.152 187 T CB 0.821 69.440 68.868 -0.415 0.000 0.914 187 T HN 0.099 nan 8.240 nan 0.000 0.539 188 D N 1.949 122.245 120.400 -0.173 0.000 2.498 188 D HA 0.002 4.641 4.640 -0.001 0.000 0.229 188 D C 1.172 177.502 176.300 0.051 0.000 1.188 188 D CA -0.060 53.915 54.000 -0.041 0.000 1.028 188 D CB 0.058 40.876 40.800 0.030 0.000 1.087 188 D HN 0.511 nan 8.370 nan 0.000 0.510 189 H N 2.090 121.272 119.070 0.187 0.000 2.395 189 H HA 0.138 4.694 4.556 -0.001 0.000 0.299 189 H C 0.318 175.793 175.328 0.244 0.000 1.070 189 H CA 0.646 56.823 56.048 0.215 0.000 1.356 189 H CB 0.334 30.268 29.762 0.287 0.000 1.401 189 H HN 0.306 nan 8.280 nan 0.000 0.524 190 L N -0.597 120.906 121.223 0.468 0.000 2.612 190 L HA 0.326 4.666 4.340 -0.001 0.000 0.256 190 L C -1.180 176.048 176.870 0.598 0.000 0.949 190 L CA -0.320 54.787 54.840 0.445 0.000 0.867 190 L CB 2.293 44.567 42.059 0.358 0.000 1.417 190 L HN -0.182 nan 8.230 nan 0.000 0.414 191 S N 2.357 118.371 115.700 0.522 0.000 2.526 191 S HA 0.904 5.374 4.470 -0.001 0.000 0.293 191 S C -1.864 173.076 174.600 0.566 0.000 1.092 191 S CA -0.361 58.096 58.200 0.428 0.000 0.980 191 S CB 1.522 64.858 63.200 0.226 0.000 1.048 191 S HN 0.697 nan 8.310 nan 0.000 0.483 192 W N 1.355 122.818 121.300 0.271 0.000 3.275 192 W HA 0.724 5.383 4.660 -0.000 0.000 0.306 192 W C -1.592 175.157 176.519 0.384 0.000 1.259 192 W CA -0.698 56.840 57.345 0.322 0.000 1.194 192 W CB 0.454 30.135 29.460 0.368 0.000 1.375 192 W HN 0.592 nan 8.180 nan 0.000 0.564 193 E N 3.043 123.538 120.200 0.491 0.000 2.227 193 E HA 0.677 5.027 4.350 -0.001 0.000 0.268 193 E C -0.770 176.219 176.600 0.648 0.000 0.907 193 E CA -0.720 55.902 56.400 0.369 0.000 0.786 193 E CB 1.736 31.542 29.700 0.178 0.000 1.191 193 E HN 0.586 nan 8.360 nan 0.000 0.411 194 W N 1.790 123.214 121.300 0.207 0.000 2.959 194 W HA 0.541 5.200 4.660 -0.000 0.000 0.358 194 W C -1.489 175.088 176.519 0.096 0.000 1.228 194 W CA -0.832 56.611 57.345 0.164 0.000 1.183 194 W CB 0.369 29.902 29.460 0.122 0.000 1.467 194 W HN 0.357 nan 8.180 nan 0.000 0.578 195 N N 0.850 119.703 118.700 0.256 0.000 2.284 195 N HA 0.662 5.402 4.740 -0.001 0.000 0.289 195 N C -2.033 173.581 175.510 0.172 0.000 1.179 195 N CA -0.569 52.531 53.050 0.083 0.000 0.774 195 N CB 2.871 41.406 38.487 0.081 0.000 1.548 195 N HN 0.344 nan 8.380 nan 0.000 0.473 196 L N 0.831 122.134 121.223 0.134 0.000 2.431 196 L HA 0.566 4.906 4.340 -0.001 0.000 0.266 196 L C -0.906 176.082 176.870 0.196 0.000 0.978 196 L CA -0.193 54.769 54.840 0.202 0.000 0.822 196 L CB 1.876 43.984 42.059 0.081 0.000 1.310 196 L HN 0.545 nan 8.230 nan 0.000 0.409 197 T N 5.442 120.103 114.554 0.179 0.000 2.840 197 T HA 0.579 4.929 4.350 -0.001 0.000 0.287 197 T C -0.554 174.210 174.700 0.106 0.000 0.991 197 T CA -0.363 61.829 62.100 0.153 0.000 0.964 197 T CB 1.276 70.212 68.868 0.114 0.000 0.954 197 T HN 0.229 nan 8.240 nan 0.000 0.438 198 I N 3.829 124.468 120.570 0.114 0.000 2.304 198 I HA 0.432 4.602 4.170 -0.001 0.000 0.291 198 I C 0.498 176.617 176.117 0.002 0.000 1.018 198 I CA -0.808 60.509 61.300 0.029 0.000 1.260 198 I CB 0.588 38.629 38.000 0.068 0.000 1.390 198 I HN 0.519 nan 8.210 nan 0.000 0.475 199 K N 4.956 125.313 120.400 -0.071 0.000 2.313 199 K HA 0.497 4.817 4.320 -0.001 0.000 0.235 199 K C 0.858 177.387 176.600 -0.118 0.000 1.035 199 K CA -0.963 55.283 56.287 -0.069 0.000 0.868 199 K CB 2.214 34.683 32.500 -0.051 0.000 1.232 199 K HN 0.242 nan 8.250 nan 0.000 0.459 200 K N 0.713 121.064 120.400 -0.082 0.000 2.026 200 K HA -0.067 4.253 4.320 -0.001 0.000 0.208 200 K C -0.039 176.479 176.600 -0.136 0.000 1.048 200 K CA 1.488 57.723 56.287 -0.087 0.000 0.929 200 K CB 0.030 32.505 32.500 -0.041 0.000 0.713 200 K HN 0.524 nan 8.250 nan 0.000 0.439 201 D N -1.670 118.659 120.400 -0.118 0.000 2.493 201 D HA 0.185 4.824 4.640 -0.001 0.000 0.239 201 D C -0.216 176.013 176.300 -0.119 0.000 1.049 201 D CA -0.616 53.321 54.000 -0.104 0.000 1.008 201 D CB 0.384 41.194 40.800 0.017 0.000 1.398 201 D HN -0.086 nan 8.370 nan 0.000 0.513 202 W N 0.000 121.317 121.300 0.029 0.000 2.388 202 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 202 W CA 0.000 57.364 57.345 0.031 0.000 1.226 202 W CB 0.000 29.475 29.460 0.025 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535