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 3h2b_1_B DATA FIRST_RESID 58 DATA SEQUENCE ATDDVSKAYS SPTFDAEALL GTVISAEDPD RVLIEPWATG VDGVILDVGS DATA SEQUENCE GTGRWTGHLA SLGHQIEGLE PATRLVELAR QTHPSVTFHH GTITDLSDSP DATA SEQUENCE KRWAGLLAWY SLIHXGPGEL PDALVALRXA VEDGGGLLXS FFSGPSLEPX DATA SEQUENCE YHPVATAYRW PLPELAQALE TAGFQVTSSH WDPRFPHAYL TAEASL 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 58 A HA 0.000 nan 4.320 nan 0.000 0.244 58 A C 0.000 177.615 177.584 0.052 0.000 1.274 58 A CA 0.000 52.076 52.037 0.065 0.000 0.836 58 A CB 0.000 19.028 19.000 0.046 0.000 0.831 59 T N 0.755 115.336 114.554 0.046 0.000 2.737 59 T HA -0.158 4.194 4.350 0.004 0.000 0.269 59 T C 1.328 176.049 174.700 0.034 0.000 1.040 59 T CA 2.240 64.363 62.100 0.040 0.000 1.142 59 T CB -0.295 68.590 68.868 0.029 0.000 0.861 59 T HN 0.691 nan 8.240 nan 0.000 0.456 60 D N 1.495 121.912 120.400 0.029 0.000 2.092 60 D HA -0.120 4.523 4.640 0.004 0.000 0.193 60 D C 2.173 178.489 176.300 0.027 0.000 0.994 60 D CA 1.427 55.444 54.000 0.028 0.000 0.828 60 D CB -0.421 40.393 40.800 0.023 0.000 0.963 60 D HN 0.616 nan 8.370 nan 0.000 0.450 61 D N 0.664 121.074 120.400 0.017 0.000 2.183 61 D HA -0.090 4.552 4.640 0.004 0.000 0.203 61 D C 2.190 178.479 176.300 -0.019 0.000 0.969 61 D CA 0.443 54.444 54.000 0.002 0.000 0.842 61 D CB -0.421 40.378 40.800 -0.001 0.000 0.957 61 D HN 0.123 nan 8.370 nan 0.000 0.484 62 V N 1.955 121.859 119.914 -0.017 0.000 2.307 62 V HA -0.245 3.878 4.120 0.004 0.000 0.245 62 V C 3.005 179.142 176.094 0.072 0.000 1.045 62 V CA 2.068 64.339 62.300 -0.049 0.000 1.024 62 V CB -0.588 31.201 31.823 -0.057 0.000 0.651 62 V HN 0.365 nan 8.190 nan 0.000 0.449 63 S N 2.073 117.823 115.700 0.084 0.000 2.368 63 S HA -0.284 4.188 4.470 0.004 0.000 0.225 63 S C 1.929 176.606 174.600 0.128 0.000 1.030 63 S CA 1.733 60.007 58.200 0.125 0.000 0.999 63 S CB -0.529 62.727 63.200 0.093 0.000 0.844 63 S HN 0.808 nan 8.310 nan 0.000 0.459 64 K N 1.855 122.301 120.400 0.076 0.000 2.288 64 K HA 0.335 4.657 4.320 0.004 0.000 0.201 64 K C 2.072 178.695 176.600 0.038 0.000 1.048 64 K CA 0.910 57.236 56.287 0.065 0.000 0.956 64 K CB -0.491 32.035 32.500 0.043 0.000 0.746 64 K HN 0.353 nan 8.250 nan 0.000 0.461 65 A N 0.552 123.361 122.820 -0.018 0.000 1.929 65 A HA -0.054 4.269 4.320 0.004 0.000 0.216 65 A C 1.630 179.104 177.584 -0.183 0.000 1.176 65 A CA 0.872 52.826 52.037 -0.138 0.000 0.628 65 A CB -0.757 18.083 19.000 -0.267 0.000 0.816 65 A HN 0.420 nan 8.150 nan 0.000 0.444 66 Y N 1.036 121.280 120.300 -0.094 0.000 2.439 66 Y HA -0.094 4.458 4.550 0.003 0.000 0.292 66 Y C 2.620 178.639 175.900 0.198 0.000 1.130 66 Y CA 1.391 59.488 58.100 -0.004 0.000 1.254 66 Y CB 0.098 38.572 38.460 0.023 0.000 1.000 66 Y HN 0.437 nan 8.280 nan 0.000 0.554 67 S N -2.119 113.730 115.700 0.249 0.000 2.556 67 S HA 0.091 4.563 4.470 0.004 0.000 0.216 67 S C 0.815 175.504 174.600 0.148 0.000 0.970 67 S CA -0.253 58.059 58.200 0.188 0.000 0.912 67 S CB -0.166 63.111 63.200 0.129 0.000 0.790 67 S HN 0.137 nan 8.310 nan 0.000 0.504 68 S N 3.841 119.631 115.700 0.150 0.000 2.533 68 S HA 0.198 4.671 4.470 0.004 0.000 0.282 68 S C -1.047 173.633 174.600 0.133 0.000 1.304 68 S CA -1.241 57.026 58.200 0.111 0.000 1.063 68 S CB 0.766 64.010 63.200 0.073 0.000 0.881 68 S HN 0.259 nan 8.310 nan 0.000 0.493 69 P HA -0.045 nan 4.420 nan 0.000 0.228 69 P C 0.962 178.300 177.300 0.062 0.000 1.151 69 P CA 0.837 63.972 63.100 0.059 0.000 0.770 69 P CB -0.085 31.637 31.700 0.036 0.000 0.786 70 T N -1.862 112.745 114.554 0.088 0.000 3.129 70 T HA 0.079 4.431 4.350 0.004 0.000 0.251 70 T C -0.275 174.520 174.700 0.159 0.000 1.117 70 T CA -0.404 61.750 62.100 0.089 0.000 1.034 70 T CB -0.805 68.105 68.868 0.070 0.000 0.968 70 T HN -0.104 nan 8.240 nan 0.000 0.526 71 F N 3.816 123.763 119.950 -0.004 0.000 2.552 71 F HA 0.349 4.878 4.527 0.004 0.000 0.369 71 F C -0.854 174.956 175.800 0.018 0.000 1.112 71 F CA -2.339 55.660 58.000 -0.002 0.000 1.129 71 F CB 0.682 39.669 39.000 -0.022 0.000 1.360 71 F HN 0.055 nan 8.300 nan 0.000 0.473 72 D N 4.237 124.417 120.400 -0.367 0.000 2.402 72 D HA 0.190 4.833 4.640 0.004 0.000 0.235 72 D C 1.007 176.925 176.300 -0.636 0.000 1.226 72 D CA -0.064 53.704 54.000 -0.385 0.000 0.918 72 D CB 1.359 42.044 40.800 -0.192 0.000 1.043 72 D HN 0.535 nan 8.370 nan 0.000 0.506 73 A N 3.247 125.598 122.820 -0.781 0.000 2.015 73 A HA -0.198 4.124 4.320 0.004 0.000 0.219 73 A C 1.865 179.303 177.584 -0.243 0.000 1.163 73 A CA 0.968 52.639 52.037 -0.610 0.000 0.646 73 A CB -0.331 18.515 19.000 -0.257 0.000 0.806 73 A HN 0.496 nan 8.150 nan 0.000 0.448 74 E N 0.311 120.396 120.200 -0.192 0.000 2.058 74 E HA -0.117 4.235 4.350 0.004 0.000 0.194 74 E C 2.165 178.705 176.600 -0.100 0.000 0.997 74 E CA 1.639 57.970 56.400 -0.116 0.000 0.801 74 E CB -0.365 29.273 29.700 -0.104 0.000 0.746 74 E HN 0.613 nan 8.360 nan 0.000 0.450 75 A N 0.221 122.969 122.820 -0.120 0.000 1.903 75 A HA 0.029 4.351 4.320 0.004 0.000 0.213 75 A C 2.144 179.686 177.584 -0.070 0.000 1.185 75 A CA 0.634 52.620 52.037 -0.086 0.000 0.628 75 A CB -0.375 18.576 19.000 -0.082 0.000 0.830 75 A HN 0.116 nan 8.150 nan 0.000 0.446 76 L N -1.065 120.096 121.223 -0.102 0.000 2.007 76 L HA -0.091 4.252 4.340 0.004 0.000 0.205 76 L C 2.342 179.228 176.870 0.026 0.000 1.073 76 L CA 0.795 55.614 54.840 -0.033 0.000 0.744 76 L CB -0.550 41.489 42.059 -0.034 0.000 0.898 76 L HN 0.262 nan 8.230 nan 0.000 0.435 77 L N -0.441 120.799 121.223 0.029 0.000 2.179 77 L HA 0.184 4.526 4.340 0.004 0.000 0.208 77 L C 1.007 177.905 176.870 0.047 0.000 1.096 77 L CA 1.010 55.911 54.840 0.103 0.000 0.779 77 L CB -0.971 41.185 42.059 0.162 0.000 0.922 77 L HN 0.384 nan 8.230 nan 0.000 0.443 78 G N -1.402 107.395 108.800 -0.006 0.000 2.705 78 G HA2 -0.180 3.782 3.960 0.004 0.000 0.686 78 G HA3 -0.180 3.782 3.960 0.004 0.000 0.686 78 G C 0.495 175.377 174.900 -0.029 0.000 1.285 78 G CA -0.018 45.064 45.100 -0.030 0.000 0.800 78 G HN 0.223 nan 8.290 nan 0.000 0.611 79 T N -2.626 111.906 114.554 -0.036 0.000 3.023 79 T HA 0.557 4.909 4.350 0.004 0.000 0.253 79 T C 0.779 175.493 174.700 0.024 0.000 1.038 79 T CA 0.906 63.007 62.100 0.001 0.000 0.962 79 T CB 0.762 69.606 68.868 -0.040 0.000 1.018 79 T HN 1.862 nan 8.240 nan 0.000 0.521 80 V N 1.760 121.642 119.914 -0.054 0.000 2.925 80 V HA 0.538 4.660 4.120 0.004 0.000 0.311 80 V C -1.477 174.482 176.094 -0.226 0.000 1.104 80 V CA -1.563 60.686 62.300 -0.085 0.000 0.954 80 V CB 1.906 33.706 31.823 -0.038 0.000 1.022 80 V HN 0.220 nan 8.190 nan 0.000 0.427 81 I N 4.101 124.441 120.570 -0.383 0.000 2.428 81 I HA 0.314 4.487 4.170 0.004 0.000 0.289 81 I C 0.768 176.676 176.117 -0.350 0.000 1.019 81 I CA 0.517 61.460 61.300 -0.596 0.000 1.351 81 I CB 1.317 38.562 38.000 -1.257 0.000 1.412 81 I HN 0.727 nan 8.210 nan 0.000 0.513 82 S N 4.106 119.655 115.700 -0.252 0.000 2.580 82 S HA 0.381 4.854 4.470 0.004 0.000 0.274 82 S C 1.199 175.736 174.600 -0.105 0.000 1.329 82 S CA -0.056 58.066 58.200 -0.130 0.000 1.036 82 S CB 1.174 64.326 63.200 -0.079 0.000 0.919 82 S HN 0.719 nan 8.310 nan 0.000 0.515 83 A N 3.451 126.243 122.820 -0.047 0.000 2.121 83 A HA 0.045 4.367 4.320 0.004 0.000 0.218 83 A C 1.741 179.327 177.584 0.004 0.000 1.154 83 A CA 0.897 52.930 52.037 -0.007 0.000 0.679 83 A CB -0.267 18.740 19.000 0.012 0.000 0.795 83 A HN 0.849 nan 8.150 nan 0.000 0.458 84 E N 0.298 120.494 120.200 -0.005 0.000 2.474 84 E HA -0.007 4.346 4.350 0.004 0.000 0.195 84 E C -0.415 176.195 176.600 0.016 0.000 1.039 84 E CA -0.169 56.235 56.400 0.007 0.000 0.881 84 E CB -0.032 29.669 29.700 0.001 0.000 0.970 84 E HN 0.497 nan 8.360 nan 0.000 0.486 85 D N 2.714 123.122 120.400 0.012 0.000 2.426 85 D HA -0.041 4.602 4.640 0.004 0.000 0.261 85 D C -1.294 175.062 176.300 0.093 0.000 1.245 85 D CA -1.362 52.670 54.000 0.054 0.000 0.917 85 D CB 1.229 42.055 40.800 0.042 0.000 1.123 85 D HN -0.029 nan 8.370 nan 0.000 0.508 86 P HA -0.131 nan 4.420 nan 0.000 0.221 86 P C 0.508 177.852 177.300 0.072 0.000 1.145 86 P CA 0.659 63.797 63.100 0.063 0.000 0.795 86 P CB 0.480 32.203 31.700 0.038 0.000 0.775 87 D N -0.172 120.319 120.400 0.152 0.000 2.312 87 D HA -0.059 4.583 4.640 0.004 0.000 0.211 87 D C 2.127 178.389 176.300 -0.065 0.000 0.964 87 D CA 0.523 54.571 54.000 0.080 0.000 0.877 87 D CB -0.339 40.613 40.800 0.254 0.000 0.924 87 D HN 0.245 nan 8.370 nan 0.000 0.515 88 R N 0.447 121.038 120.500 0.151 0.000 2.083 88 R HA -0.109 4.233 4.340 0.004 0.000 0.237 88 R C 2.399 178.718 176.300 0.033 0.000 1.137 88 R CA 1.415 57.617 56.100 0.170 0.000 0.951 88 R CB -0.520 29.898 30.300 0.198 0.000 0.851 88 R HN 0.225 nan 8.270 nan 0.000 0.434 89 V N -0.933 118.989 119.914 0.013 0.000 2.867 89 V HA -0.127 3.995 4.120 0.004 0.000 0.260 89 V C 1.717 177.779 176.094 -0.055 0.000 1.099 89 V CA 1.535 63.833 62.300 -0.003 0.000 1.122 89 V CB -0.541 31.284 31.823 0.004 0.000 0.708 89 V HN 0.199 nan 8.190 nan 0.000 0.490 90 L N -0.844 120.289 121.223 -0.150 0.000 2.200 90 L HA 0.225 4.567 4.340 0.004 0.000 0.200 90 L C 2.545 179.259 176.870 -0.259 0.000 1.072 90 L CA 0.993 55.697 54.840 -0.227 0.000 0.787 90 L CB -0.285 41.539 42.059 -0.391 0.000 0.957 90 L HN 0.190 nan 8.230 nan 0.000 0.459 91 I N -0.075 120.218 120.570 -0.462 0.000 2.277 91 I HA -0.181 3.991 4.170 0.004 0.000 0.243 91 I C 2.377 178.417 176.117 -0.129 0.000 1.094 91 I CA 1.072 62.071 61.300 -0.502 0.000 1.393 91 I CB -0.168 37.175 38.000 -1.094 0.000 1.078 91 I HN 0.241 nan 8.210 nan 0.000 0.417 92 E N 0.928 121.098 120.200 -0.051 0.000 2.038 92 E HA -0.216 4.136 4.350 0.004 0.000 0.195 92 E C -0.506 176.130 176.600 0.060 0.000 1.000 92 E CA 1.686 58.122 56.400 0.060 0.000 0.803 92 E CB -0.927 28.854 29.700 0.134 0.000 0.750 92 E HN 0.392 nan 8.360 nan 0.000 0.448 93 P HA -0.178 nan 4.420 nan 0.000 0.216 93 P C 0.714 178.056 177.300 0.071 0.000 1.153 93 P CA 0.982 64.122 63.100 0.067 0.000 0.848 93 P CB -0.141 31.600 31.700 0.068 0.000 0.787 94 W N 1.003 122.250 121.300 -0.089 0.000 2.355 94 W HA -0.182 4.480 4.660 0.004 0.000 0.309 94 W C 2.365 178.815 176.519 -0.115 0.000 1.206 94 W CA 2.304 59.595 57.345 -0.091 0.000 1.284 94 W CB -1.009 28.373 29.460 -0.130 0.000 1.145 94 W HN -0.133 nan 8.180 nan 0.000 0.502 95 A N -0.167 122.580 122.820 -0.121 0.000 1.908 95 A HA -0.252 4.070 4.320 0.004 0.000 0.218 95 A C 1.892 179.242 177.584 -0.389 0.000 1.181 95 A CA 2.644 54.388 52.037 -0.488 0.000 0.627 95 A CB -1.476 17.127 19.000 -0.662 0.000 0.818 95 A HN 0.336 nan 8.150 nan 0.000 0.445 96 T N -0.287 114.219 114.554 -0.079 0.000 2.803 96 T HA -0.050 4.303 4.350 0.004 0.000 0.269 96 T C 1.762 176.419 174.700 -0.072 0.000 1.052 96 T CA 1.338 63.495 62.100 0.095 0.000 1.136 96 T CB -0.434 68.491 68.868 0.094 0.000 0.864 96 T HN 0.606 nan 8.240 nan 0.000 0.467 97 G N 0.819 109.498 108.800 -0.202 0.000 2.744 97 G HA2 0.124 4.086 3.960 0.004 0.000 0.211 97 G HA3 0.124 4.086 3.960 0.004 0.000 0.211 97 G C 0.465 175.188 174.900 -0.295 0.000 1.143 97 G CA -0.089 44.877 45.100 -0.223 0.000 0.788 97 G HN 0.414 nan 8.290 nan 0.000 0.534 98 V N 1.309 120.979 119.914 -0.406 0.000 2.408 98 V HA 0.156 4.278 4.120 0.004 0.000 0.267 98 V C -0.373 175.625 176.094 -0.160 0.000 1.047 98 V CA -0.609 61.476 62.300 -0.358 0.000 0.937 98 V CB 1.360 32.874 31.823 -0.516 0.000 0.999 98 V HN 0.211 nan 8.190 nan 0.000 0.472 99 D N 4.306 124.642 120.400 -0.106 0.000 2.563 99 D HA 0.542 5.185 4.640 0.004 0.000 0.222 99 D C 0.425 176.707 176.300 -0.031 0.000 1.145 99 D CA 0.965 54.932 54.000 -0.055 0.000 1.001 99 D CB -0.086 40.687 40.800 -0.045 0.000 1.049 99 D HN 0.839 nan 8.370 nan 0.000 0.515 100 G N -0.007 108.783 108.800 -0.017 0.000 2.350 100 G HA2 0.066 4.028 3.960 0.004 0.000 0.276 100 G HA3 0.066 4.028 3.960 0.004 0.000 0.276 100 G C -1.301 173.626 174.900 0.045 0.000 1.313 100 G CA -0.572 44.533 45.100 0.009 0.000 0.903 100 G HN 0.156 nan 8.290 nan 0.000 0.490 101 V N 1.335 121.302 119.914 0.089 0.000 2.455 101 V HA 0.401 4.523 4.120 0.004 0.000 0.273 101 V C 0.805 177.069 176.094 0.284 0.000 1.045 101 V CA -0.123 62.285 62.300 0.181 0.000 0.976 101 V CB 0.691 32.644 31.823 0.216 0.000 0.993 101 V HN 0.529 nan 8.190 nan 0.000 0.475 102 I N 5.436 126.119 120.570 0.188 0.000 2.472 102 I HA 0.285 4.457 4.170 0.004 0.000 0.290 102 I C -0.156 176.011 176.117 0.084 0.000 1.016 102 I CA -0.269 61.118 61.300 0.146 0.000 1.348 102 I CB 1.266 39.313 38.000 0.078 0.000 1.417 102 I HN 0.352 nan 8.210 nan 0.000 0.521 103 L N 5.805 126.977 121.223 -0.085 0.000 2.319 103 L HA 0.372 4.714 4.340 0.004 0.000 0.281 103 L C -0.972 175.777 176.870 -0.201 0.000 1.005 103 L CA -0.313 54.274 54.840 -0.423 0.000 0.828 103 L CB 1.327 42.704 42.059 -1.137 0.000 1.227 103 L HN 0.550 nan 8.230 nan 0.000 0.415 104 D N 4.263 124.587 120.400 -0.126 0.000 2.393 104 D HA 0.146 4.788 4.640 0.004 0.000 0.232 104 D C -0.331 175.935 176.300 -0.056 0.000 1.192 104 D CA -0.144 53.828 54.000 -0.046 0.000 0.882 104 D CB 0.842 41.662 40.800 0.033 0.000 1.038 104 D HN 0.252 nan 8.370 nan 0.000 0.499 105 V N 3.981 123.842 119.914 -0.088 0.000 2.415 105 V HA 0.407 4.529 4.120 0.004 0.000 0.267 105 V C 1.397 177.471 176.094 -0.034 0.000 1.042 105 V CA 0.267 62.516 62.300 -0.086 0.000 1.000 105 V CB 0.412 32.163 31.823 -0.120 0.000 1.015 105 V HN 0.857 nan 8.190 nan 0.000 0.478 106 G N 4.452 113.249 108.800 -0.004 0.000 2.341 106 G HA2 -0.233 3.729 3.960 0.004 0.000 0.278 106 G HA3 -0.233 3.729 3.960 0.004 0.000 0.278 106 G C 0.769 175.700 174.900 0.053 0.000 1.111 106 G CA 0.293 45.394 45.100 0.002 0.000 0.982 106 G HN 1.114 nan 8.290 nan 0.000 0.502 107 S N -0.734 115.031 115.700 0.108 0.000 2.469 107 S HA 0.279 4.751 4.470 0.004 0.000 0.238 107 S C 2.701 177.395 174.600 0.157 0.000 0.998 107 S CA 1.227 59.537 58.200 0.183 0.000 0.957 107 S CB -0.169 63.215 63.200 0.308 0.000 0.764 107 S HN 2.548 nan 8.310 nan 0.000 0.514 108 G N 2.032 110.881 108.800 0.082 0.000 2.634 108 G HA2 -0.475 3.487 3.960 0.004 0.000 0.318 108 G HA3 -0.475 3.487 3.960 0.004 0.000 0.318 108 G C 1.074 175.985 174.900 0.019 0.000 1.207 108 G CA 1.929 47.062 45.100 0.055 0.000 0.987 108 G HN 1.216 nan 8.290 nan 0.000 0.547 109 T N -0.625 113.958 114.554 0.048 0.000 3.118 109 T HA 0.396 4.749 4.350 0.004 0.000 0.260 109 T C 2.493 177.197 174.700 0.007 0.000 1.139 109 T CA 1.688 63.788 62.100 -0.001 0.000 1.085 109 T CB -0.112 68.773 68.868 0.029 0.000 0.934 109 T HN 2.764 nan 8.240 nan 0.000 0.518 110 G N 2.575 111.415 108.800 0.067 0.000 2.143 110 G HA2 -0.379 3.583 3.960 0.004 0.000 0.249 110 G HA3 -0.379 3.583 3.960 0.004 0.000 0.249 110 G C 0.953 175.901 174.900 0.079 0.000 0.981 110 G CA 0.536 45.739 45.100 0.172 0.000 0.665 110 G HN 0.801 nan 8.290 nan 0.000 0.528 111 R N -1.141 119.414 120.500 0.093 0.000 2.091 111 R HA -0.085 4.257 4.340 0.004 0.000 0.238 111 R C 2.103 178.299 176.300 -0.173 0.000 1.136 111 R CA 1.749 57.823 56.100 -0.043 0.000 0.959 111 R CB -0.571 29.641 30.300 -0.147 0.000 0.856 111 R HN 0.514 nan 8.270 nan 0.000 0.437 112 W N 1.521 122.833 121.300 0.020 0.000 2.518 112 W HA 0.061 4.724 4.660 0.004 0.000 0.273 112 W C 2.300 178.821 176.519 0.004 0.000 1.247 112 W CA 1.259 58.604 57.345 0.000 0.000 1.288 112 W CB 0.009 29.428 29.460 -0.067 0.000 1.107 112 W HN 0.104 nan 8.180 nan 0.000 0.586 113 T N -0.671 113.998 114.554 0.190 0.000 2.708 113 T HA -0.148 4.204 4.350 0.004 0.000 0.266 113 T C 2.042 176.711 174.700 -0.051 0.000 1.037 113 T CA 1.650 63.793 62.100 0.072 0.000 1.146 113 T CB -1.090 67.839 68.868 0.102 0.000 0.865 113 T HN 0.307 nan 8.240 nan 0.000 0.435 114 G N 0.582 109.214 108.800 -0.281 0.000 2.418 114 G HA2 -0.280 3.683 3.960 0.004 0.000 0.217 114 G HA3 -0.280 3.683 3.960 0.004 0.000 0.217 114 G C 1.335 176.214 174.900 -0.035 0.000 1.158 114 G CA 1.171 46.070 45.100 -0.335 0.000 0.771 114 G HN 0.601 nan 8.290 nan 0.000 0.545 115 H N 0.592 119.612 119.070 -0.082 0.000 2.290 115 H HA 0.038 4.596 4.556 0.004 0.000 0.298 115 H C 2.519 177.897 175.328 0.083 0.000 1.087 115 H CA 1.674 57.716 56.048 -0.010 0.000 1.291 115 H CB -0.300 29.412 29.762 -0.084 0.000 1.369 115 H HN 0.264 nan 8.280 nan 0.000 0.492 116 L N -0.498 120.800 121.223 0.126 0.000 2.093 116 L HA -0.088 4.254 4.340 0.004 0.000 0.208 116 L C 2.827 179.775 176.870 0.129 0.000 1.085 116 L CA 0.867 55.791 54.840 0.140 0.000 0.755 116 L CB -0.648 41.491 42.059 0.133 0.000 0.904 116 L HN 0.430 nan 8.230 nan 0.000 0.435 117 A N 0.268 123.122 122.820 0.057 0.000 1.933 117 A HA -0.215 4.107 4.320 0.004 0.000 0.218 117 A C 2.524 180.107 177.584 -0.001 0.000 1.175 117 A CA 1.897 53.952 52.037 0.029 0.000 0.628 117 A CB -0.658 18.339 19.000 -0.005 0.000 0.814 117 A HN 0.513 nan 8.150 nan 0.000 0.444 118 S N -0.237 115.451 115.700 -0.020 0.000 2.447 118 S HA 0.009 4.481 4.470 0.004 0.000 0.233 118 S C 1.356 175.910 174.600 -0.077 0.000 1.006 118 S CA 1.165 59.342 58.200 -0.038 0.000 0.957 118 S CB -0.529 62.651 63.200 -0.033 0.000 0.773 118 S HN 0.429 nan 8.310 nan 0.000 0.507 119 L N 1.159 122.321 121.223 -0.101 0.000 2.653 119 L HA 0.364 4.706 4.340 0.004 0.000 0.232 119 L C 1.705 178.435 176.870 -0.233 0.000 1.169 119 L CA 0.248 55.003 54.840 -0.140 0.000 0.951 119 L CB -0.578 41.412 42.059 -0.114 0.000 1.181 119 L HN 0.599 nan 8.230 nan 0.000 0.460 120 G N -0.994 107.706 108.800 -0.168 0.000 2.176 120 G HA2 -0.232 3.730 3.960 0.004 0.000 0.253 120 G HA3 -0.232 3.730 3.960 0.004 0.000 0.253 120 G C 0.235 175.007 174.900 -0.214 0.000 0.979 120 G CA -0.374 44.612 45.100 -0.190 0.000 0.641 120 G HN 0.417 nan 8.290 nan 0.000 0.530 121 H N 0.750 119.797 119.070 -0.038 0.000 2.582 121 H HA 0.349 4.907 4.556 0.004 0.000 0.345 121 H C 0.622 175.938 175.328 -0.020 0.000 1.104 121 H CA 0.141 56.170 56.048 -0.031 0.000 1.390 121 H CB 0.719 30.466 29.762 -0.025 0.000 1.461 121 H HN 0.414 nan 8.280 nan 0.000 0.551 122 Q N 2.762 122.632 119.800 0.116 0.000 2.337 122 Q HA 0.423 4.766 4.340 0.004 0.000 0.255 122 Q C -0.226 175.831 176.000 0.095 0.000 0.997 122 Q CA 0.106 55.954 55.803 0.076 0.000 0.925 122 Q CB 1.081 29.855 28.738 0.060 0.000 1.212 122 Q HN 0.449 nan 8.270 nan 0.000 0.436 123 I N 1.326 121.938 120.570 0.069 0.000 2.841 123 I HA 0.352 4.524 4.170 0.004 0.000 0.298 123 I C -1.423 174.685 176.117 -0.014 0.000 1.304 123 I CA -0.470 60.862 61.300 0.054 0.000 1.019 123 I CB 2.292 40.313 38.000 0.037 0.000 1.282 123 I HN 0.598 nan 8.210 nan 0.000 0.432 124 E N 3.345 123.536 120.200 -0.015 0.000 2.410 124 E HA 0.688 5.041 4.350 0.004 0.000 0.269 124 E C -0.882 175.616 176.600 -0.169 0.000 0.937 124 E CA -1.071 55.257 56.400 -0.119 0.000 0.793 124 E CB 2.294 32.071 29.700 0.128 0.000 1.314 124 E HN 0.707 nan 8.360 nan 0.000 0.447 125 G N 0.262 108.911 108.800 -0.252 0.000 2.498 125 G HA2 0.615 4.577 3.960 0.004 0.000 0.312 125 G HA3 0.615 4.577 3.960 0.004 0.000 0.312 125 G C -1.740 173.243 174.900 0.140 0.000 1.230 125 G CA -0.497 44.601 45.100 -0.003 0.000 0.968 125 G HN 0.222 nan 8.290 nan 0.000 0.481 126 L N 0.357 121.662 121.223 0.136 0.000 2.404 126 L HA 0.820 5.162 4.340 0.004 0.000 0.272 126 L C -1.143 175.810 176.870 0.138 0.000 0.980 126 L CA -0.738 54.185 54.840 0.138 0.000 0.836 126 L CB 2.156 44.210 42.059 -0.010 0.000 1.238 126 L HN 0.527 nan 8.230 nan 0.000 0.408 127 E N 6.787 127.098 120.200 0.184 0.000 2.287 127 E HA 0.517 4.870 4.350 0.004 0.000 0.274 127 E C -2.585 174.147 176.600 0.221 0.000 0.896 127 E CA -1.830 54.658 56.400 0.146 0.000 0.788 127 E CB 2.255 32.023 29.700 0.114 0.000 1.244 127 E HN 0.349 nan 8.360 nan 0.000 0.408 128 P HA 0.061 nan 4.420 nan 0.000 0.224 128 P C 0.084 177.549 177.300 0.276 0.000 1.157 128 P CA 0.186 63.410 63.100 0.207 0.000 0.799 128 P CB 0.230 31.982 31.700 0.088 0.000 0.809 129 A N 0.781 123.700 122.820 0.165 0.000 2.473 129 A HA 0.194 4.516 4.320 0.004 0.000 0.282 129 A C 1.514 179.136 177.584 0.062 0.000 1.163 129 A CA 0.264 52.386 52.037 0.143 0.000 0.827 129 A CB -0.791 18.296 19.000 0.146 0.000 1.098 129 A HN 0.094 nan 8.150 nan 0.000 0.515 130 T N 2.035 116.619 114.554 0.050 0.000 2.624 130 T HA -0.241 4.111 4.350 0.004 0.000 0.268 130 T C 2.078 176.698 174.700 -0.133 0.000 1.041 130 T CA 1.999 63.992 62.100 -0.179 0.000 1.159 130 T CB -0.201 68.640 68.868 -0.045 0.000 0.863 130 T HN 0.741 nan 8.240 nan 0.000 0.434 131 R N 0.371 120.854 120.500 -0.028 0.000 2.105 131 R HA -0.032 4.310 4.340 0.004 0.000 0.239 131 R C 2.393 178.672 176.300 -0.036 0.000 1.135 131 R CA 1.104 57.192 56.100 -0.020 0.000 0.967 131 R CB -0.350 29.968 30.300 0.029 0.000 0.861 131 R HN 0.408 nan 8.270 nan 0.000 0.442 132 L N -0.637 120.579 121.223 -0.010 0.000 2.044 132 L HA -0.117 4.225 4.340 0.004 0.000 0.205 132 L C 2.469 179.266 176.870 -0.122 0.000 1.075 132 L CA 0.732 55.556 54.840 -0.028 0.000 0.747 132 L CB -0.583 41.502 42.059 0.043 0.000 0.903 132 L HN 0.106 nan 8.230 nan 0.000 0.435 133 V N 0.365 120.198 119.914 -0.135 0.000 2.343 133 V HA -0.272 3.850 4.120 0.004 0.000 0.247 133 V C 2.395 178.357 176.094 -0.220 0.000 1.051 133 V CA 1.954 64.140 62.300 -0.190 0.000 1.036 133 V CB -0.189 31.560 31.823 -0.123 0.000 0.654 133 V HN 0.487 nan 8.190 nan 0.000 0.451 134 E N -0.274 119.821 120.200 -0.175 0.000 2.077 134 E HA -0.253 4.100 4.350 0.004 0.000 0.193 134 E C 2.110 178.631 176.600 -0.132 0.000 0.989 134 E CA 1.566 57.889 56.400 -0.128 0.000 0.800 134 E CB -0.306 29.333 29.700 -0.102 0.000 0.746 134 E HN 0.566 nan 8.360 nan 0.000 0.452 135 L N 1.204 122.345 121.223 -0.138 0.000 2.042 135 L HA -0.143 4.200 4.340 0.004 0.000 0.210 135 L C 2.283 179.038 176.870 -0.190 0.000 1.076 135 L CA 2.054 56.814 54.840 -0.133 0.000 0.749 135 L CB -0.488 41.507 42.059 -0.107 0.000 0.893 135 L HN 0.034 nan 8.230 nan 0.000 0.432 136 A N -0.326 122.310 122.820 -0.307 0.000 1.933 136 A HA -0.207 4.116 4.320 0.004 0.000 0.218 136 A C 2.398 179.734 177.584 -0.414 0.000 1.175 136 A CA 1.786 53.521 52.037 -0.504 0.000 0.628 136 A CB -0.548 17.776 19.000 -1.126 0.000 0.814 136 A HN 0.552 nan 8.150 nan 0.000 0.444 137 R N -0.236 120.095 120.500 -0.281 0.000 2.075 137 R HA -0.176 4.166 4.340 0.004 0.000 0.232 137 R C 2.553 178.868 176.300 0.025 0.000 1.126 137 R CA 1.658 57.776 56.100 0.029 0.000 0.963 137 R CB -0.390 29.946 30.300 0.061 0.000 0.858 137 R HN 0.914 nan 8.270 nan 0.000 0.435 138 Q N -0.119 119.651 119.800 -0.050 0.000 2.167 138 Q HA -0.065 4.278 4.340 0.004 0.000 0.202 138 Q C 1.386 177.332 176.000 -0.091 0.000 0.970 138 Q CA 1.803 57.575 55.803 -0.051 0.000 0.855 138 Q CB -0.234 28.466 28.738 -0.063 0.000 0.911 138 Q HN 0.053 nan 8.270 nan 0.000 0.438 139 T N 0.375 114.823 114.554 -0.175 0.000 2.857 139 T HA -0.050 4.303 4.350 0.004 0.000 0.266 139 T C 0.212 174.617 174.700 -0.492 0.000 1.048 139 T CA 1.045 62.926 62.100 -0.365 0.000 1.139 139 T CB -0.038 68.520 68.868 -0.517 0.000 0.874 139 T HN 0.446 nan 8.240 nan 0.000 0.455 140 H N 0.778 119.902 119.070 0.090 0.000 2.348 140 H HA 0.223 4.782 4.556 0.004 0.000 0.232 140 H C -1.904 173.537 175.328 0.188 0.000 1.419 140 H CA -2.012 54.138 56.048 0.170 0.000 1.416 140 H CB 0.913 30.863 29.762 0.314 0.000 1.510 140 H HN 0.247 nan 8.280 nan 0.000 0.507 141 P HA -0.141 nan 4.420 nan 0.000 0.221 141 P C 1.347 178.715 177.300 0.113 0.000 1.145 141 P CA 1.007 64.179 63.100 0.120 0.000 0.795 141 P CB 0.330 32.066 31.700 0.061 0.000 0.775 142 S N -1.810 113.959 115.700 0.114 0.000 2.575 142 S HA 0.131 4.603 4.470 0.004 0.000 0.215 142 S C 0.679 175.303 174.600 0.040 0.000 0.966 142 S CA -0.351 57.890 58.200 0.068 0.000 0.911 142 S CB -0.605 62.628 63.200 0.056 0.000 0.780 142 S HN -0.113 nan 8.310 nan 0.000 0.514 143 V N 2.213 122.163 119.914 0.060 0.000 2.483 143 V HA 0.406 4.529 4.120 0.004 0.000 0.295 143 V C 0.082 176.026 176.094 -0.250 0.000 1.035 143 V CA -0.669 61.556 62.300 -0.125 0.000 0.896 143 V CB 1.520 33.210 31.823 -0.221 0.000 0.986 143 V HN 0.275 nan 8.190 nan 0.000 0.447 144 T N 5.528 119.876 114.554 -0.344 0.000 2.749 144 T HA 0.528 4.880 4.350 0.004 0.000 0.295 144 T C -0.666 173.658 174.700 -0.627 0.000 0.936 144 T CA 0.333 62.233 62.100 -0.335 0.000 1.060 144 T CB -0.180 68.549 68.868 -0.231 0.000 0.904 144 T HN 0.330 nan 8.240 nan 0.000 0.500 145 F N 2.988 122.827 119.950 -0.186 0.000 2.449 145 F HA 0.319 4.848 4.527 0.004 0.000 0.342 145 F C 0.760 176.451 175.800 -0.183 0.000 1.127 145 F CA -1.027 56.885 58.000 -0.146 0.000 0.975 145 F CB 1.189 40.173 39.000 -0.026 0.000 1.146 145 F HN 0.505 nan 8.300 nan 0.000 0.444 146 H N 2.138 121.355 119.070 0.244 0.000 2.517 146 H HA 0.117 4.676 4.556 0.004 0.000 0.317 146 H C -0.421 175.053 175.328 0.244 0.000 1.080 146 H CA -0.245 55.928 56.048 0.209 0.000 1.301 146 H CB 1.038 30.896 29.762 0.160 0.000 1.425 146 H HN 0.699 nan 8.280 nan 0.000 0.471 147 H N 2.417 121.617 119.070 0.217 0.000 2.846 147 H HA 0.418 4.977 4.556 0.004 0.000 0.278 147 H C -0.118 175.284 175.328 0.125 0.000 1.117 147 H CA -0.380 55.755 56.048 0.144 0.000 1.406 147 H CB 0.018 29.846 29.762 0.110 0.000 1.445 147 H HN 0.937 nan 8.280 nan 0.000 0.469 148 G N 2.877 111.743 108.800 0.109 0.000 2.349 148 G HA2 0.164 4.126 3.960 0.004 0.000 0.294 148 G HA3 0.164 4.126 3.960 0.004 0.000 0.294 148 G C -0.863 174.049 174.900 0.020 0.000 1.380 148 G CA -0.353 44.730 45.100 -0.028 0.000 0.811 148 G HN 0.581 nan 8.290 nan 0.000 0.519 149 T N -1.755 112.795 114.554 -0.007 0.000 2.937 149 T HA 0.603 4.955 4.350 0.004 0.000 0.283 149 T C 1.582 176.277 174.700 -0.007 0.000 1.012 149 T CA -0.512 61.587 62.100 -0.001 0.000 0.997 149 T CB 1.491 70.356 68.868 -0.005 0.000 1.136 149 T HN 0.409 nan 8.240 nan 0.000 0.551 150 I N 1.114 121.675 120.570 -0.016 0.000 2.208 150 I HA -0.208 3.964 4.170 0.004 0.000 0.245 150 I C 3.069 179.182 176.117 -0.006 0.000 1.097 150 I CA 2.025 63.312 61.300 -0.023 0.000 1.363 150 I CB -0.695 37.285 38.000 -0.034 0.000 1.051 150 I HN 0.970 nan 8.210 nan 0.000 0.413 151 T N -2.269 112.282 114.554 -0.004 0.000 2.833 151 T HA -0.185 4.167 4.350 0.004 0.000 0.269 151 T C 1.451 176.156 174.700 0.007 0.000 1.054 151 T CA 1.429 63.530 62.100 0.002 0.000 1.135 151 T CB -0.457 68.410 68.868 -0.001 0.000 0.869 151 T HN 0.213 nan 8.240 nan 0.000 0.466 152 D N 1.358 121.760 120.400 0.004 0.000 2.263 152 D HA 0.030 4.673 4.640 0.004 0.000 0.208 152 D C 1.972 178.286 176.300 0.024 0.000 0.971 152 D CA 0.479 54.484 54.000 0.007 0.000 0.867 152 D CB -0.389 40.410 40.800 -0.003 0.000 0.929 152 D HN 0.410 nan 8.370 nan 0.000 0.492 153 L N 0.851 122.094 121.223 0.034 0.000 2.131 153 L HA -0.165 4.177 4.340 0.004 0.000 0.210 153 L C 2.320 179.233 176.870 0.072 0.000 1.092 153 L CA 1.240 56.125 54.840 0.075 0.000 0.759 153 L CB -0.480 41.627 42.059 0.080 0.000 0.903 153 L HN 0.067 nan 8.230 nan 0.000 0.435 154 S N -1.895 113.830 115.700 0.043 0.000 2.515 154 S HA -0.112 4.360 4.470 0.004 0.000 0.231 154 S C 1.278 175.890 174.600 0.021 0.000 0.987 154 S CA 0.714 58.933 58.200 0.031 0.000 0.936 154 S CB -0.259 62.952 63.200 0.019 0.000 0.766 154 S HN 0.383 nan 8.310 nan 0.000 0.528 155 D N 1.213 121.626 120.400 0.021 0.000 2.349 155 D HA 0.201 4.843 4.640 0.004 0.000 0.215 155 D C 0.443 176.749 176.300 0.011 0.000 1.016 155 D CA 0.370 54.378 54.000 0.013 0.000 0.870 155 D CB 0.434 41.240 40.800 0.011 0.000 0.917 155 D HN 0.428 nan 8.370 nan 0.000 0.524 156 S N 0.265 115.976 115.700 0.019 0.000 2.568 156 S HA 0.386 4.859 4.470 0.004 0.000 0.293 156 S C -2.090 172.506 174.600 -0.007 0.000 1.089 156 S CA -1.400 56.803 58.200 0.004 0.000 0.945 156 S CB 2.147 65.352 63.200 0.008 0.000 1.077 156 S HN -0.205 nan 8.310 nan 0.000 0.485 157 P HA 0.090 nan 4.420 nan 0.000 0.245 157 P C -0.397 176.840 177.300 -0.105 0.000 1.212 157 P CA 0.004 63.072 63.100 -0.054 0.000 0.774 157 P CB 0.101 31.767 31.700 -0.056 0.000 0.999 158 K N 1.636 121.942 120.400 -0.156 0.000 2.527 158 K HA 0.068 4.390 4.320 0.004 0.000 0.278 158 K C 0.499 176.875 176.600 -0.372 0.000 0.981 158 K CA 0.661 56.718 56.287 -0.384 0.000 1.009 158 K CB 0.610 32.788 32.500 -0.536 0.000 0.895 158 K HN 0.224 nan 8.250 nan 0.000 0.493 159 R N 1.793 121.970 120.500 -0.538 0.000 2.564 159 R HA 0.321 4.664 4.340 0.004 0.000 0.284 159 R C -0.628 175.478 176.300 -0.323 0.000 1.031 159 R CA -0.651 55.314 56.100 -0.224 0.000 0.904 159 R CB 1.668 31.914 30.300 -0.090 0.000 1.199 159 R HN 0.552 nan 8.270 nan 0.000 0.443 160 W N 0.480 121.792 121.300 0.021 0.000 2.576 160 W HA 0.381 5.043 4.660 0.003 0.000 0.360 160 W C 0.813 177.351 176.519 0.031 0.000 1.109 160 W CA -0.596 56.767 57.345 0.029 0.000 1.237 160 W CB 1.577 31.066 29.460 0.048 0.000 1.369 160 W HN 0.688 nan 8.180 nan 0.000 0.609 161 A N 1.025 123.989 122.820 0.240 0.000 2.016 161 A HA 0.330 4.653 4.320 0.004 0.000 0.217 161 A C 0.739 178.399 177.584 0.127 0.000 1.162 161 A CA 1.337 53.449 52.037 0.123 0.000 0.662 161 A CB -0.334 18.698 19.000 0.053 0.000 0.812 161 A HN 0.556 nan 8.150 nan 0.000 0.450 162 G N -1.587 107.324 108.800 0.185 0.000 2.692 162 G HA2 0.545 4.507 3.960 0.004 0.000 0.291 162 G HA3 0.545 4.507 3.960 0.004 0.000 0.291 162 G C -1.543 173.544 174.900 0.312 0.000 1.423 162 G CA -0.641 44.588 45.100 0.215 0.000 0.843 162 G HN 0.186 nan 8.290 nan 0.000 0.486 163 L N 0.642 122.106 121.223 0.402 0.000 2.381 163 L HA 0.558 4.900 4.340 0.004 0.000 0.274 163 L C -1.094 175.803 176.870 0.045 0.000 0.988 163 L CA -0.905 54.044 54.840 0.182 0.000 0.824 163 L CB 2.194 44.291 42.059 0.063 0.000 1.263 163 L HN 0.414 nan 8.230 nan 0.000 0.410 164 L N 3.720 124.903 121.223 -0.067 0.000 2.294 164 L HA 0.764 5.106 4.340 0.004 0.000 0.283 164 L C -0.245 176.509 176.870 -0.194 0.000 1.015 164 L CA -0.126 54.530 54.840 -0.306 0.000 0.831 164 L CB 1.408 43.320 42.059 -0.245 0.000 1.217 164 L HN 0.651 nan 8.230 nan 0.000 0.420 165 A N 5.985 128.682 122.820 -0.205 0.000 2.664 165 A HA 0.275 4.597 4.320 0.004 0.000 0.338 165 A C -1.032 176.496 177.584 -0.095 0.000 1.280 165 A CA -0.464 51.487 52.037 -0.143 0.000 0.809 165 A CB -0.070 18.808 19.000 -0.205 0.000 1.114 165 A HN 0.830 nan 8.150 nan 0.000 0.479 166 W N 3.425 124.535 121.300 -0.318 0.000 2.360 166 W HA 0.347 5.010 4.660 0.004 0.000 0.344 166 W C -0.581 175.828 176.519 -0.184 0.000 1.025 166 W CA -0.048 57.072 57.345 -0.374 0.000 1.480 166 W CB 0.053 29.305 29.460 -0.347 0.000 1.350 166 W HN 0.873 nan 8.180 nan 0.000 0.382 167 Y N 1.142 121.222 120.300 -0.366 0.000 4.324 167 Y HA -0.396 4.156 4.550 0.004 0.000 0.224 167 Y C 1.870 177.627 175.900 -0.238 0.000 1.113 167 Y CA 1.187 59.059 58.100 -0.378 0.000 1.887 167 Y CB -1.671 36.578 38.460 -0.351 0.000 1.602 167 Y HN 0.397 nan 8.280 nan 0.000 0.654 168 S N -1.448 114.198 115.700 -0.090 0.000 2.548 168 S HA 0.192 4.664 4.470 0.004 0.000 0.215 168 S C 0.969 175.512 174.600 -0.094 0.000 0.976 168 S CA 0.319 58.475 58.200 -0.073 0.000 0.908 168 S CB 0.122 63.285 63.200 -0.061 0.000 0.781 168 S HN 0.538 nan 8.310 nan 0.000 0.519 169 L N 1.692 122.819 121.223 -0.159 0.000 2.728 169 L HA 0.440 4.782 4.340 0.004 0.000 0.238 169 L C 1.813 178.588 176.870 -0.158 0.000 1.143 169 L CA -0.034 54.706 54.840 -0.166 0.000 0.937 169 L CB -0.240 41.664 42.059 -0.259 0.000 1.225 169 L HN 0.361 nan 8.230 nan 0.000 0.507 170 I N -3.089 117.340 120.570 -0.234 0.000 2.916 170 I HA -0.090 4.082 4.170 0.004 0.000 0.267 170 I C 0.867 176.864 176.117 -0.200 0.000 1.263 170 I CA 0.726 61.842 61.300 -0.306 0.000 1.471 170 I CB -0.466 37.134 38.000 -0.666 0.000 1.089 170 I HN 0.225 nan 8.210 nan 0.000 0.468 174 P HA -0.022 nan 4.420 nan 0.000 0.221 174 P C 1.492 178.817 177.300 0.042 0.000 1.145 174 P CA 1.748 64.876 63.100 0.046 0.000 0.795 174 P CB 0.034 31.645 31.700 -0.148 0.000 0.775 175 G N -0.744 108.040 108.800 -0.026 0.000 3.042 175 G HA2 -0.038 3.925 3.960 0.004 0.000 0.212 175 G HA3 -0.038 3.925 3.960 0.004 0.000 0.212 175 G C 1.274 176.171 174.900 -0.005 0.000 1.166 175 G CA 0.111 45.205 45.100 -0.010 0.000 0.767 175 G HN 0.340 nan 8.290 nan 0.000 0.546 176 E N -1.101 119.095 120.200 -0.006 0.000 2.571 176 E HA 0.118 4.471 4.350 0.004 0.000 0.204 176 E C 1.932 178.513 176.600 -0.031 0.000 0.851 176 E CA -0.355 56.038 56.400 -0.013 0.000 1.358 176 E CB 0.017 29.710 29.700 -0.012 0.000 1.327 176 E HN 0.105 nan 8.360 nan 0.000 0.665 177 L N 2.009 123.208 121.223 -0.040 0.000 2.042 177 L HA -0.036 4.306 4.340 0.004 0.000 0.210 177 L C -1.232 175.551 176.870 -0.146 0.000 1.076 177 L CA 2.084 56.827 54.840 -0.160 0.000 0.749 177 L CB -0.883 40.949 42.059 -0.379 0.000 0.893 177 L HN 0.087 nan 8.230 nan 0.000 0.432 178 P HA -0.184 nan 4.420 nan 0.000 0.215 178 P C 1.072 178.348 177.300 -0.039 0.000 1.163 178 P CA 1.963 65.034 63.100 -0.049 0.000 0.894 178 P CB -0.120 31.581 31.700 0.002 0.000 0.791 179 D N -1.234 119.150 120.400 -0.027 0.000 2.218 179 D HA -0.097 4.545 4.640 0.004 0.000 0.204 179 D C 1.894 178.180 176.300 -0.022 0.000 0.976 179 D CA 1.362 55.351 54.000 -0.018 0.000 0.853 179 D CB -0.394 40.399 40.800 -0.012 0.000 0.939 179 D HN 0.107 nan 8.370 nan 0.000 0.481 180 A N 0.875 123.669 122.820 -0.044 0.000 1.897 180 A HA -0.077 4.246 4.320 0.004 0.000 0.215 180 A C 2.393 179.956 177.584 -0.036 0.000 1.181 180 A CA 0.626 52.633 52.037 -0.049 0.000 0.620 180 A CB -0.648 18.302 19.000 -0.084 0.000 0.821 180 A HN 0.163 nan 8.150 nan 0.000 0.443 181 L N -0.423 120.768 121.223 -0.052 0.000 2.083 181 L HA -0.157 4.186 4.340 0.004 0.000 0.209 181 L C 2.499 179.437 176.870 0.114 0.000 1.083 181 L CA 1.006 55.857 54.840 0.018 0.000 0.752 181 L CB -0.671 41.369 42.059 -0.031 0.000 0.899 181 L HN 0.237 nan 8.230 nan 0.000 0.433 182 V N 0.238 120.176 119.914 0.040 0.000 2.295 182 V HA -0.288 3.834 4.120 0.004 0.000 0.246 182 V C 2.790 178.901 176.094 0.029 0.000 1.049 182 V CA 1.858 64.170 62.300 0.020 0.000 1.024 182 V CB -0.855 30.966 31.823 -0.003 0.000 0.648 182 V HN 0.480 nan 8.190 nan 0.000 0.447 183 A N -0.450 122.389 122.820 0.030 0.000 1.902 183 A HA -0.171 4.152 4.320 0.004 0.000 0.217 183 A C 2.133 179.761 177.584 0.072 0.000 1.181 183 A CA 1.747 53.806 52.037 0.037 0.000 0.623 183 A CB -0.570 18.443 19.000 0.022 0.000 0.818 183 A HN 0.403 nan 8.150 nan 0.000 0.443 184 L N -0.342 120.941 121.223 0.100 0.000 2.012 184 L HA -0.053 4.289 4.340 0.004 0.000 0.210 184 L C 1.688 178.717 176.870 0.265 0.000 1.073 184 L CA 1.486 56.426 54.840 0.166 0.000 0.748 184 L CB -0.962 41.186 42.059 0.148 0.000 0.891 184 L HN 0.495 nan 8.230 nan 0.000 0.431 188 V N 1.332 121.381 119.914 0.225 0.000 2.769 188 V HA 0.531 4.653 4.120 0.004 0.000 0.312 188 V C -0.395 175.768 176.094 0.116 0.000 1.061 188 V CA -0.696 61.740 62.300 0.226 0.000 0.931 188 V CB 1.761 33.749 31.823 0.276 0.000 1.010 188 V HN 0.472 nan 8.190 nan 0.000 0.433 189 E N 3.176 123.436 120.200 0.099 0.000 2.418 189 E HA 0.103 4.455 4.350 0.004 0.000 0.261 189 E C -0.854 175.762 176.600 0.027 0.000 1.070 189 E CA -0.275 56.149 56.400 0.039 0.000 0.931 189 E CB 0.341 30.058 29.700 0.028 0.000 0.954 189 E HN 0.615 nan 8.360 nan 0.000 0.439 190 D N 0.800 121.198 120.400 -0.003 0.000 2.493 190 D HA 0.120 4.762 4.640 0.004 0.000 0.240 190 D C 1.158 177.460 176.300 0.003 0.000 1.142 190 D CA 1.282 55.271 54.000 -0.018 0.000 0.872 190 D CB 0.816 41.600 40.800 -0.027 0.000 1.173 190 D HN 0.726 nan 8.370 nan 0.000 0.467 191 G N 1.626 110.432 108.800 0.011 0.000 2.179 191 G HA2 -0.199 3.763 3.960 0.004 0.000 0.260 191 G HA3 -0.199 3.763 3.960 0.004 0.000 0.260 191 G C 0.791 175.729 174.900 0.064 0.000 0.977 191 G CA 0.172 45.291 45.100 0.032 0.000 0.641 191 G HN 0.836 nan 8.290 nan 0.000 0.533 192 G N 0.070 108.920 108.800 0.083 0.000 2.636 192 G HA2 0.631 4.594 3.960 0.004 0.000 0.246 192 G HA3 0.631 4.594 3.960 0.004 0.000 0.246 192 G C 0.648 175.666 174.900 0.197 0.000 1.216 192 G CA 0.512 45.684 45.100 0.119 0.000 0.854 192 G HN 1.242 nan 8.290 nan 0.000 0.572 193 G N -1.320 107.604 108.800 0.206 0.000 2.461 193 G HA2 0.580 4.542 3.960 0.004 0.000 0.329 193 G HA3 0.580 4.542 3.960 0.004 0.000 0.329 193 G C -1.337 173.832 174.900 0.448 0.000 1.170 193 G CA -0.520 44.776 45.100 0.325 0.000 0.935 193 G HN 0.877 nan 8.290 nan 0.000 0.492 194 L N 0.712 122.140 121.223 0.341 0.000 2.438 194 L HA 0.791 5.133 4.340 0.004 0.000 0.270 194 L C -1.154 175.606 176.870 -0.183 0.000 0.972 194 L CA -0.774 54.086 54.840 0.034 0.000 0.831 194 L CB 1.870 43.714 42.059 -0.358 0.000 1.273 194 L HN 0.558 nan 8.230 nan 0.000 0.405 198 F N -1.251 118.369 119.950 -0.550 0.000 3.306 198 F HA 0.913 5.442 4.527 0.004 0.000 0.326 198 F C -2.306 173.425 175.800 -0.115 0.000 1.169 198 F CA -1.886 55.877 58.000 -0.394 0.000 0.883 198 F CB 0.201 39.010 39.000 -0.317 0.000 1.505 198 F HN 0.488 nan 8.300 nan 0.000 0.504 199 F N 1.283 121.272 119.950 0.066 0.000 2.458 199 F HA 0.753 5.282 4.527 0.004 0.000 0.336 199 F C 0.391 176.201 175.800 0.016 0.000 1.114 199 F CA -1.131 56.827 58.000 -0.069 0.000 0.987 199 F CB 1.494 40.485 39.000 -0.014 0.000 1.130 199 F HN 0.676 nan 8.300 nan 0.000 0.458 200 S N 0.938 116.602 115.700 -0.060 0.000 2.751 200 S HA 0.981 5.454 4.470 0.004 0.000 0.310 200 S C -0.283 174.128 174.600 -0.315 0.000 1.128 200 S CA 0.004 58.021 58.200 -0.306 0.000 0.931 200 S CB 1.861 64.465 63.200 -0.992 0.000 1.177 200 S HN 1.108 nan 8.310 nan 0.000 0.530 201 G N 0.463 108.983 108.800 -0.466 0.000 2.322 201 G HA2 0.344 4.306 3.960 0.004 0.000 0.295 201 G HA3 0.344 4.306 3.960 0.004 0.000 0.295 201 G C -2.797 172.056 174.900 -0.077 0.000 1.369 201 G CA -0.445 44.592 45.100 -0.106 0.000 0.821 201 G HN 0.421 nan 8.290 nan 0.000 0.536 202 P HA 0.123 nan 4.420 nan 0.000 0.225 202 P C 0.500 177.805 177.300 0.009 0.000 1.156 202 P CA 0.773 63.915 63.100 0.070 0.000 0.787 202 P CB 0.379 32.142 31.700 0.104 0.000 0.802 203 S N -0.492 115.201 115.700 -0.013 0.000 2.569 203 S HA 0.399 4.872 4.470 0.004 0.000 0.280 203 S C -0.673 173.873 174.600 -0.090 0.000 1.111 203 S CA -0.717 57.456 58.200 -0.046 0.000 0.887 203 S CB 1.786 64.968 63.200 -0.030 0.000 1.095 203 S HN -0.012 nan 8.310 nan 0.000 0.476 204 L N 3.743 124.870 121.223 -0.159 0.000 2.363 204 L HA 0.370 4.712 4.340 0.004 0.000 0.286 204 L C -0.077 176.683 176.870 -0.183 0.000 1.106 204 L CA 0.322 54.982 54.840 -0.299 0.000 0.859 204 L CB -0.456 41.302 42.059 -0.503 0.000 1.223 204 L HN 0.825 nan 8.230 nan 0.000 0.446 205 E N 5.869 126.018 120.200 -0.085 0.000 2.433 205 E HA 0.615 4.967 4.350 0.004 0.000 0.278 205 E C -2.975 173.643 176.600 0.029 0.000 0.976 205 E CA -2.103 54.295 56.400 -0.004 0.000 0.793 205 E CB 1.929 31.616 29.700 -0.021 0.000 1.311 205 E HN 0.147 nan 8.360 nan 0.000 0.460 209 H N 7.393 125.928 119.070 -0.892 0.000 2.954 209 H HA 0.366 4.925 4.556 0.004 0.000 0.361 209 H C -2.467 172.357 175.328 -0.840 0.000 1.122 209 H CA -1.810 53.900 56.048 -0.563 0.000 1.217 209 H CB 3.344 33.036 29.762 -0.116 0.000 1.776 209 H HN 0.516 nan 8.280 nan 0.000 0.533 210 P HA -0.140 nan 4.420 nan 0.000 0.217 210 P C 1.136 178.274 177.300 -0.271 0.000 1.148 210 P CA 0.882 63.751 63.100 -0.385 0.000 0.828 210 P CB 0.742 32.297 31.700 -0.242 0.000 0.783 211 V N -0.768 119.056 119.914 -0.149 0.000 2.436 211 V HA 0.299 4.421 4.120 0.004 0.000 0.240 211 V C 1.341 177.214 176.094 -0.368 0.000 1.040 211 V CA 1.426 63.459 62.300 -0.446 0.000 1.052 211 V CB -0.709 30.529 31.823 -0.975 0.000 0.707 211 V HN 0.245 nan 8.190 nan 0.000 0.469 212 A N -1.253 121.442 122.820 -0.207 0.000 2.612 212 A HA 0.579 4.901 4.320 0.004 0.000 0.293 212 A C -0.248 177.322 177.584 -0.023 0.000 1.075 212 A CA -0.401 51.489 52.037 -0.245 0.000 0.680 212 A CB 0.649 19.359 19.000 -0.483 0.000 1.279 212 A HN 0.055 nan 8.150 nan 0.000 0.411 213 T N 1.631 116.171 114.554 -0.023 0.000 2.905 213 T HA 0.424 4.776 4.350 0.004 0.000 0.299 213 T C 0.631 175.375 174.700 0.074 0.000 1.024 213 T CA 1.206 63.288 62.100 -0.030 0.000 1.151 213 T CB 0.245 69.049 68.868 -0.105 0.000 0.987 213 T HN 1.411 nan 8.240 nan 0.000 0.535 214 A N 3.013 125.805 122.820 -0.046 0.000 2.309 214 A HA 0.831 5.153 4.320 0.004 0.000 0.317 214 A C -1.390 176.087 177.584 -0.178 0.000 1.134 214 A CA -0.754 51.269 52.037 -0.024 0.000 0.866 214 A CB 1.000 20.080 19.000 0.132 0.000 1.329 214 A HN 0.790 nan 8.150 nan 0.000 0.477 215 Y N -0.432 119.984 120.300 0.194 0.000 2.477 215 Y HA 0.529 5.081 4.550 0.003 0.000 0.347 215 Y C 0.326 176.389 175.900 0.272 0.000 0.981 215 Y CA -0.522 57.687 58.100 0.182 0.000 1.033 215 Y CB 2.043 40.615 38.460 0.187 0.000 1.245 215 Y HN 0.620 nan 8.280 nan 0.000 0.455 216 R N 1.746 122.409 120.500 0.272 0.000 2.265 216 R HA 0.307 4.649 4.340 0.004 0.000 0.319 216 R C -1.748 174.620 176.300 0.114 0.000 1.006 216 R CA -0.554 55.684 56.100 0.230 0.000 0.880 216 R CB 1.099 31.456 30.300 0.095 0.000 1.077 216 R HN 0.636 nan 8.270 nan 0.000 0.454 217 W N 4.585 125.950 121.300 0.108 0.000 2.362 217 W HA 0.343 5.005 4.660 0.003 0.000 0.316 217 W C -2.166 174.331 176.519 -0.035 0.000 1.024 217 W CA -2.129 55.231 57.345 0.024 0.000 1.270 217 W CB 1.533 30.971 29.460 -0.037 0.000 1.273 217 W HN 0.386 nan 8.180 nan 0.000 0.424 218 P HA -0.048 nan 4.420 nan 0.000 0.272 218 P C 0.915 178.239 177.300 0.041 0.000 1.223 218 P CA -0.243 62.839 63.100 -0.030 0.000 0.784 218 P CB 0.914 32.591 31.700 -0.037 0.000 0.923 219 L N 6.027 127.241 121.223 -0.015 0.000 2.013 219 L HA -0.112 4.230 4.340 0.004 0.000 0.212 219 L C -0.938 175.946 176.870 0.023 0.000 1.073 219 L CA 2.704 57.556 54.840 0.021 0.000 0.753 219 L CB -2.136 39.941 42.059 0.029 0.000 0.890 219 L HN 0.411 nan 8.230 nan 0.000 0.432 220 P HA -0.176 nan 4.420 nan 0.000 0.214 220 P C 1.349 178.677 177.300 0.047 0.000 1.163 220 P CA 1.594 64.712 63.100 0.029 0.000 0.889 220 P CB 0.049 31.764 31.700 0.025 0.000 0.790 221 E N -0.987 119.262 120.200 0.082 0.000 2.077 221 E HA -0.151 4.201 4.350 0.004 0.000 0.193 221 E C 1.882 178.621 176.600 0.232 0.000 0.989 221 E CA 0.792 57.287 56.400 0.158 0.000 0.800 221 E CB -1.069 28.718 29.700 0.146 0.000 0.746 221 E HN 0.083 nan 8.360 nan 0.000 0.452 222 L N 0.419 121.763 121.223 0.203 0.000 2.027 222 L HA -0.040 4.302 4.340 0.004 0.000 0.206 222 L C 2.064 178.841 176.870 -0.155 0.000 1.074 222 L CA 2.032 56.817 54.840 -0.092 0.000 0.745 222 L CB -0.783 41.086 42.059 -0.317 0.000 0.898 222 L HN 0.110 nan 8.230 nan 0.000 0.433 223 A N -1.033 121.735 122.820 -0.087 0.000 1.933 223 A HA -0.266 4.056 4.320 0.004 0.000 0.218 223 A C 2.262 179.826 177.584 -0.035 0.000 1.175 223 A CA 1.759 53.754 52.037 -0.070 0.000 0.628 223 A CB -0.676 18.303 19.000 -0.034 0.000 0.814 223 A HN 0.585 nan 8.150 nan 0.000 0.444 224 Q N -0.088 119.708 119.800 -0.007 0.000 2.079 224 Q HA 0.031 4.374 4.340 0.004 0.000 0.200 224 Q C 2.046 178.046 176.000 0.000 0.000 0.974 224 Q CA 2.043 57.851 55.803 0.008 0.000 0.840 224 Q CB -0.674 28.080 28.738 0.026 0.000 0.898 224 Q HN 0.532 nan 8.270 nan 0.000 0.430 225 A N 0.147 122.960 122.820 -0.012 0.000 1.902 225 A HA -0.143 4.179 4.320 0.004 0.000 0.217 225 A C 2.144 179.696 177.584 -0.053 0.000 1.181 225 A CA 1.448 53.460 52.037 -0.042 0.000 0.623 225 A CB -0.785 18.141 19.000 -0.123 0.000 0.818 225 A HN 0.448 nan 8.150 nan 0.000 0.443 226 L N -0.891 120.289 121.223 -0.071 0.000 2.017 226 L HA -0.201 4.142 4.340 0.004 0.000 0.208 226 L C 2.671 179.595 176.870 0.090 0.000 1.073 226 L CA 1.706 56.553 54.840 0.012 0.000 0.745 226 L CB -0.508 41.517 42.059 -0.057 0.000 0.894 226 L HN 0.464 nan 8.230 nan 0.000 0.432 227 E N -0.657 119.565 120.200 0.038 0.000 2.051 227 E HA -0.207 4.145 4.350 0.004 0.000 0.192 227 E C 2.080 178.685 176.600 0.009 0.000 0.991 227 E CA 1.820 58.237 56.400 0.029 0.000 0.799 227 E CB -0.090 29.619 29.700 0.015 0.000 0.748 227 E HN 0.439 nan 8.360 nan 0.000 0.449 228 T N 0.600 115.157 114.554 0.005 0.000 2.788 228 T HA -0.144 4.208 4.350 0.004 0.000 0.268 228 T C 1.828 176.519 174.700 -0.014 0.000 1.044 228 T CA 1.193 63.290 62.100 -0.005 0.000 1.139 228 T CB -0.120 68.747 68.868 -0.001 0.000 0.867 228 T HN 0.223 nan 8.240 nan 0.000 0.454 229 A N 0.202 123.023 122.820 0.003 0.000 2.119 229 A HA 0.472 4.794 4.320 0.004 0.000 0.216 229 A C 1.870 179.394 177.584 -0.100 0.000 1.152 229 A CA 1.087 53.122 52.037 -0.003 0.000 0.708 229 A CB -0.464 18.588 19.000 0.085 0.000 0.805 229 A HN 0.766 nan 8.150 nan 0.000 0.460 230 G N -2.764 105.967 108.800 -0.114 0.000 2.148 230 G HA2 -0.116 3.847 3.960 0.004 0.000 0.157 230 G HA3 -0.116 3.847 3.960 0.004 0.000 0.157 230 G C -0.274 174.401 174.900 -0.375 0.000 1.012 230 G CA -0.204 44.748 45.100 -0.246 0.000 0.677 230 G HN 0.255 nan 8.290 nan 0.000 0.506 231 F N 0.690 120.619 119.950 -0.035 0.000 2.532 231 F HA 0.685 5.214 4.527 0.004 0.000 0.321 231 F C 0.429 176.210 175.800 -0.032 0.000 1.089 231 F CA -0.689 57.291 58.000 -0.033 0.000 0.926 231 F CB 2.023 40.990 39.000 -0.055 0.000 1.168 231 F HN 0.035 nan 8.300 nan 0.000 0.459 232 Q N 2.068 121.990 119.800 0.203 0.000 2.331 232 Q HA 0.496 4.838 4.340 0.004 0.000 0.267 232 Q C -1.109 174.945 176.000 0.090 0.000 1.006 232 Q CA -1.023 54.843 55.803 0.104 0.000 0.818 232 Q CB 2.800 31.580 28.738 0.070 0.000 1.276 232 Q HN 0.367 nan 8.270 nan 0.000 0.450 233 V N 2.682 122.623 119.914 0.044 0.000 2.485 233 V HA -0.023 4.099 4.120 0.004 0.000 0.287 233 V C 1.284 177.399 176.094 0.035 0.000 1.022 233 V CA 0.855 63.167 62.300 0.020 0.000 1.067 233 V CB 0.611 32.427 31.823 -0.011 0.000 0.967 233 V HN 1.009 nan 8.190 nan 0.000 0.479 234 T N -0.083 114.502 114.554 0.053 0.000 3.015 234 T HA 0.209 4.562 4.350 0.004 0.000 0.250 234 T C 0.574 175.307 174.700 0.057 0.000 1.057 234 T CA 0.453 62.592 62.100 0.064 0.000 1.066 234 T CB 0.276 69.201 68.868 0.095 0.000 0.959 234 T HN 0.854 nan 8.240 nan 0.000 0.488 235 S N 0.645 116.373 115.700 0.047 0.000 2.558 235 S HA 0.629 5.101 4.470 0.004 0.000 0.277 235 S C -1.152 173.426 174.600 -0.038 0.000 1.143 235 S CA -0.325 57.883 58.200 0.014 0.000 0.865 235 S CB 1.624 64.903 63.200 0.132 0.000 1.102 235 S HN 0.952 nan 8.310 nan 0.000 0.454 236 S N 0.976 116.537 115.700 -0.233 0.000 2.570 236 S HA 0.857 5.330 4.470 0.004 0.000 0.270 236 S C -1.648 172.565 174.600 -0.645 0.000 1.149 236 S CA -0.806 57.247 58.200 -0.245 0.000 0.837 236 S CB 1.232 64.376 63.200 -0.093 0.000 1.124 236 S HN 1.027 nan 8.310 nan 0.000 0.465 237 H N -0.583 118.274 119.070 -0.354 0.000 3.038 237 H HA 0.738 5.297 4.556 0.004 0.000 0.362 237 H C -1.812 173.453 175.328 -0.104 0.000 1.167 237 H CA -0.252 55.605 56.048 -0.319 0.000 1.197 237 H CB 1.511 30.896 29.762 -0.629 0.000 1.840 237 H HN 0.824 nan 8.280 nan 0.000 0.540 238 W N 2.899 124.176 121.300 -0.038 0.000 3.953 238 W HA 0.295 4.957 4.660 0.004 0.000 0.286 238 W C -2.030 174.532 176.519 0.072 0.000 1.256 238 W CA -0.593 56.754 57.345 0.004 0.000 1.244 238 W CB 1.494 30.941 29.460 -0.021 0.000 1.262 238 W HN 0.532 nan 8.180 nan 0.000 0.522 239 D N 7.684 127.841 120.400 -0.406 0.000 2.392 239 D HA 0.317 4.959 4.640 0.004 0.000 0.228 239 D C -1.112 174.556 176.300 -1.054 0.000 1.074 239 D CA -2.064 51.659 54.000 -0.462 0.000 0.838 239 D CB 2.570 43.370 40.800 -0.000 0.000 1.067 239 D HN 0.194 nan 8.370 nan 0.000 0.511 240 P HA -0.169 nan 4.420 nan 0.000 0.221 240 P C 0.897 177.837 177.300 -0.599 0.000 1.141 240 P CA 0.755 63.088 63.100 -1.279 0.000 0.794 240 P CB 0.364 31.608 31.700 -0.759 0.000 0.764 241 R N -1.636 118.528 120.500 -0.559 0.000 2.276 241 R HA 0.125 4.467 4.340 0.004 0.000 0.203 241 R C 0.330 176.122 176.300 -0.846 0.000 1.017 241 R CA 0.579 56.269 56.100 -0.683 0.000 1.010 241 R CB -0.126 29.655 30.300 -0.866 0.000 0.900 241 R HN 0.275 nan 8.270 nan 0.000 0.469 242 F N -0.475 119.452 119.950 -0.039 0.000 2.588 242 F HA 0.310 4.839 4.527 0.004 0.000 0.310 242 F C -1.651 174.353 175.800 0.341 0.000 1.082 242 F CA -2.818 55.262 58.000 0.133 0.000 0.929 242 F CB 1.730 40.827 39.000 0.161 0.000 1.254 242 F HN -0.302 nan 8.300 nan 0.000 0.455 243 P HA -0.074 nan 4.420 nan 0.000 0.222 243 P C -0.163 177.390 177.300 0.421 0.000 1.153 243 P CA 0.905 64.241 63.100 0.393 0.000 0.798 243 P CB -0.090 31.574 31.700 -0.060 0.000 0.796 244 H N 1.189 120.520 119.070 0.435 0.000 3.125 244 H HA 0.342 4.900 4.556 0.004 0.000 0.310 244 H C 0.672 176.189 175.328 0.315 0.000 0.980 244 H CA 0.801 57.100 56.048 0.418 0.000 1.422 244 H CB -0.129 29.824 29.762 0.319 0.000 1.432 244 H HN 0.230 nan 8.280 nan 0.000 0.577 245 A N 2.936 125.765 122.820 0.015 0.000 2.609 245 A HA 0.684 5.006 4.320 0.004 0.000 0.291 245 A C -1.664 175.647 177.584 -0.454 0.000 1.096 245 A CA -0.863 51.006 52.037 -0.281 0.000 0.684 245 A CB 1.409 19.891 19.000 -0.863 0.000 1.282 245 A HN 0.708 nan 8.150 nan 0.000 0.412 246 Y N -1.323 118.833 120.300 -0.240 0.000 2.638 246 Y HA 0.811 5.363 4.550 0.004 0.000 0.335 246 Y C -1.282 174.748 175.900 0.217 0.000 1.155 246 Y CA -1.570 56.511 58.100 -0.032 0.000 1.046 246 Y CB 0.899 39.306 38.460 -0.088 0.000 1.303 246 Y HN 1.334 nan 8.280 nan 0.000 0.460 247 L N -0.864 120.529 121.223 0.283 0.000 2.720 247 L HA 0.981 5.324 4.340 0.004 0.000 0.261 247 L C -0.880 176.042 176.870 0.086 0.000 1.046 247 L CA -0.738 54.190 54.840 0.146 0.000 0.886 247 L CB 1.762 43.869 42.059 0.080 0.000 1.493 247 L HN 0.969 nan 8.230 nan 0.000 0.407 248 T N -1.516 113.080 114.554 0.071 0.000 2.887 248 T HA 1.008 5.360 4.350 0.004 0.000 0.288 248 T C -0.360 174.361 174.700 0.036 0.000 1.021 248 T CA -0.079 62.054 62.100 0.054 0.000 1.000 248 T CB 1.744 70.717 68.868 0.174 0.000 1.034 248 T HN 1.488 nan 8.240 nan 0.000 0.467 249 A N 1.241 124.081 122.820 0.033 0.000 2.566 249 A HA 0.818 5.140 4.320 0.004 0.000 0.292 249 A C -1.081 176.615 177.584 0.188 0.000 1.112 249 A CA -0.927 51.148 52.037 0.062 0.000 0.707 249 A CB 1.760 20.721 19.000 -0.066 0.000 1.302 249 A HN 0.965 nan 8.150 nan 0.000 0.409 250 E N 0.764 121.111 120.200 0.246 0.000 2.199 250 E HA 0.590 4.942 4.350 0.004 0.000 0.265 250 E C -0.235 176.537 176.600 0.287 0.000 0.882 250 E CA -0.807 55.743 56.400 0.250 0.000 0.759 250 E CB 1.717 31.503 29.700 0.145 0.000 1.148 250 E HN 1.020 nan 8.360 nan 0.000 0.412 251 A N 3.286 126.255 122.820 0.248 0.000 2.522 251 A HA 0.276 4.599 4.320 0.004 0.000 0.256 251 A C 0.082 177.613 177.584 -0.088 0.000 1.086 251 A CA 0.465 52.457 52.037 -0.076 0.000 0.763 251 A CB 0.465 19.426 19.000 -0.065 0.000 1.024 251 A HN 0.506 nan 8.150 nan 0.000 0.502 252 S N 1.578 117.180 115.700 -0.163 0.000 3.132 252 S HA 0.692 5.164 4.470 0.004 0.000 0.322 252 S C -0.135 174.392 174.600 -0.122 0.000 1.124 252 S CA -0.573 57.571 58.200 -0.093 0.000 0.906 252 S CB 0.001 63.179 63.200 -0.037 0.000 1.349 252 S HN 0.587 nan 8.310 nan 0.000 0.686 253 L N 0.000 121.176 121.223 -0.078 0.000 2.949 253 L HA 0.000 4.342 4.340 0.004 0.000 0.249 253 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 253 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502