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 1pff_1_A DATA FIRST_RESID 65 DATA SEQUENCE SALEGKIAKL EHAEACAATA SGMGAIAASV WTFLKAGDHL ISDDCLYGCT DATA SEQUENCE HALFEHQLRK FGVEVDFIDM AVPGNIEKHL KPNTRIVYFE TPANPTLKVI DATA SEQUENCE DIEDAVKQAR KQKDILVIVD NTFASPILTN PLDLGVDIVV HSATKYINGH DATA SEQUENCE TDVVAGLVCS RADIIAKVKS QGIKDITGAI ISPHDAWLIT RGTLTLDMRV DATA SEQUENCE KRAAENAQKV AEFLHEHKAV KKVYYPGLPD HPGHEIAKKQ MKMFGSMIAF DATA SEQUENCE DVXDGLEKAK KVLDNCHVVS LAVSLGGPES LIQHPASMTH AGVPKEEREA DATA SEQUENCE AGLTDNLIRL SVGCENVQDI IDDLKQALDL VL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 65 S C 0.000 174.615 174.600 0.024 0.000 1.055 65 S CA 0.000 58.215 58.200 0.025 0.000 1.107 65 S CB 0.000 63.218 63.200 0.030 0.000 0.593 66 A N 0.590 123.428 122.820 0.029 0.000 1.902 66 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 66 A C 2.066 179.663 177.584 0.020 0.000 1.181 66 A CA 1.945 53.998 52.037 0.028 0.000 0.623 66 A CB -1.070 17.954 19.000 0.040 0.000 0.818 66 A HN 1.312 nan 8.150 nan 0.000 0.443 67 L N 0.105 121.342 121.223 0.023 0.000 1.994 67 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 67 L C 2.153 179.023 176.870 0.000 0.000 1.071 67 L CA 2.569 57.414 54.840 0.007 0.000 0.745 67 L CB -0.815 41.251 42.059 0.012 0.000 0.892 67 L HN 0.524 nan 8.230 nan 0.000 0.431 68 E N -0.519 119.687 120.200 0.011 0.000 2.085 68 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 68 E C 2.075 178.680 176.600 0.008 0.000 0.994 68 E CA 1.071 57.478 56.400 0.012 0.000 0.801 68 E CB -0.597 29.116 29.700 0.021 0.000 0.743 68 E HN 0.699 nan 8.360 nan 0.000 0.453 69 G N 1.367 110.173 108.800 0.010 0.000 2.440 69 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.218 69 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.218 69 G C 1.440 176.341 174.900 0.001 0.000 1.154 69 G CA 0.733 45.838 45.100 0.009 0.000 0.767 69 G HN 0.114 nan 8.290 nan 0.000 0.552 70 K N -0.271 120.125 120.400 -0.007 0.000 2.057 70 K HA 0.042 4.360 4.320 -0.002 0.000 0.206 70 K C 2.413 178.991 176.600 -0.036 0.000 1.050 70 K CA 0.693 56.969 56.287 -0.019 0.000 0.935 70 K CB -0.141 32.345 32.500 -0.023 0.000 0.715 70 K HN 0.188 nan 8.250 nan 0.000 0.439 71 I N 1.209 121.753 120.570 -0.043 0.000 2.315 71 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 71 I C 2.470 178.557 176.117 -0.051 0.000 1.117 71 I CA 1.088 62.348 61.300 -0.067 0.000 1.404 71 I CB -1.424 36.534 38.000 -0.070 0.000 1.071 71 I HN 0.075 nan 8.210 nan 0.000 0.419 72 A N 1.039 123.847 122.820 -0.021 0.000 1.908 72 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 72 A C 2.369 179.947 177.584 -0.010 0.000 1.181 72 A CA 1.604 53.637 52.037 -0.007 0.000 0.627 72 A CB -0.503 18.503 19.000 0.011 0.000 0.818 72 A HN 0.362 nan 8.150 nan 0.000 0.445 73 K N -0.557 119.839 120.400 -0.006 0.000 2.097 73 K HA -0.021 4.297 4.320 -0.002 0.000 0.206 73 K C 1.827 178.409 176.600 -0.030 0.000 1.049 73 K CA 1.284 57.579 56.287 0.014 0.000 0.933 73 K CB -0.359 32.151 32.500 0.017 0.000 0.717 73 K HN 0.458 nan 8.250 nan 0.000 0.442 74 L N 0.966 122.137 121.223 -0.086 0.000 2.131 74 L HA -0.154 4.184 4.340 -0.002 0.000 0.210 74 L C 1.896 178.568 176.870 -0.330 0.000 1.092 74 L CA 1.059 55.804 54.840 -0.158 0.000 0.759 74 L CB -0.051 41.929 42.059 -0.131 0.000 0.903 74 L HN 0.147 nan 8.230 nan 0.000 0.435 75 E N -0.999 119.040 120.200 -0.268 0.000 2.474 75 E HA 0.011 4.360 4.350 -0.002 0.000 0.195 75 E C -0.301 176.111 176.600 -0.314 0.000 1.039 75 E CA -0.019 56.202 56.400 -0.297 0.000 0.881 75 E CB 0.144 29.796 29.700 -0.081 0.000 0.970 75 E HN 0.551 nan 8.360 nan 0.000 0.486 76 H N -0.955 118.116 119.070 0.001 0.000 2.791 76 H HA -0.181 4.373 4.556 -0.002 0.000 0.302 76 H C 0.206 175.534 175.328 0.001 0.000 1.198 76 H CA 0.153 56.200 56.048 -0.002 0.000 1.145 76 H CB -1.757 28.001 29.762 -0.005 0.000 1.385 76 H HN 0.202 nan 8.280 nan 0.000 0.409 77 A N 0.459 123.316 122.820 0.062 0.000 2.279 77 A HA 0.328 4.647 4.320 -0.002 0.000 0.303 77 A C 1.282 178.890 177.584 0.041 0.000 1.108 77 A CA -0.317 51.746 52.037 0.043 0.000 0.830 77 A CB 0.806 19.820 19.000 0.024 0.000 1.106 77 A HN 0.489 nan 8.150 nan 0.000 0.493 78 E N -0.020 120.201 120.200 0.034 0.000 2.107 78 E HA 0.152 4.501 4.350 -0.002 0.000 0.191 78 E C 0.630 177.248 176.600 0.029 0.000 0.982 78 E CA 1.203 57.621 56.400 0.030 0.000 0.809 78 E CB 0.053 29.768 29.700 0.025 0.000 0.756 78 E HN 0.739 nan 8.360 nan 0.000 0.459 79 A N -0.361 122.477 122.820 0.030 0.000 2.609 79 A HA 0.567 4.885 4.320 -0.002 0.000 0.291 79 A C -1.595 176.010 177.584 0.035 0.000 1.096 79 A CA -0.683 51.373 52.037 0.032 0.000 0.684 79 A CB 1.948 20.971 19.000 0.037 0.000 1.282 79 A HN 0.192 nan 8.150 nan 0.000 0.412 80 C N 0.425 119.747 119.300 0.036 0.000 2.888 80 C HA 0.896 5.355 4.460 -0.002 0.000 0.308 80 C C -0.448 174.569 174.990 0.044 0.000 1.213 80 C CA 0.440 59.483 59.018 0.040 0.000 1.461 80 C CB 0.766 28.523 27.740 0.029 0.000 1.934 80 C HN 2.018 nan 8.230 nan 0.000 0.474 81 A N 3.535 126.387 122.820 0.054 0.000 2.319 81 A HA 0.847 5.166 4.320 -0.002 0.000 0.310 81 A C -0.073 177.543 177.584 0.054 0.000 1.152 81 A CA 0.165 52.234 52.037 0.054 0.000 0.783 81 A CB 0.914 19.952 19.000 0.063 0.000 1.184 81 A HN 2.052 nan 8.150 nan 0.000 0.474 82 A N 2.300 125.147 122.820 0.045 0.000 2.354 82 A HA 0.776 5.095 4.320 -0.002 0.000 0.269 82 A C 0.668 178.281 177.584 0.048 0.000 1.109 82 A CA 0.421 52.484 52.037 0.043 0.000 0.800 82 A CB 0.162 19.183 19.000 0.034 0.000 1.045 82 A HN 1.662 nan 8.150 nan 0.000 0.489 83 T N -2.280 112.305 114.554 0.052 0.000 2.831 83 T HA 0.639 4.988 4.350 -0.002 0.000 0.287 83 T C 0.885 175.616 174.700 0.052 0.000 1.070 83 T CA -0.000 62.133 62.100 0.055 0.000 1.010 83 T CB 1.313 70.221 68.868 0.067 0.000 1.264 83 T HN 1.235 nan 8.240 nan 0.000 0.532 84 A N 0.601 123.453 122.820 0.053 0.000 2.066 84 A HA 0.451 4.770 4.320 -0.002 0.000 0.218 84 A C 1.215 178.830 177.584 0.052 0.000 1.157 84 A CA 1.086 53.153 52.037 0.050 0.000 0.670 84 A CB -0.991 18.038 19.000 0.047 0.000 0.804 84 A HN 1.749 nan 8.150 nan 0.000 0.453 85 S N -4.885 110.850 115.700 0.058 0.000 2.615 85 S HA 0.491 4.960 4.470 -0.002 0.000 0.268 85 S C 0.926 175.568 174.600 0.070 0.000 1.146 85 S CA 0.119 58.355 58.200 0.060 0.000 0.818 85 S CB 0.657 63.897 63.200 0.068 0.000 1.111 85 S HN 0.771 nan 8.310 nan 0.000 0.465 86 G N 0.751 109.590 108.800 0.065 0.000 2.440 86 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.218 86 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.218 86 G C 1.173 176.139 174.900 0.109 0.000 1.154 86 G CA 1.394 46.539 45.100 0.076 0.000 0.767 86 G HN 0.703 nan 8.290 nan 0.000 0.552 87 M N 1.690 121.366 119.600 0.126 0.000 2.159 87 M HA 0.110 4.589 4.480 -0.002 0.000 0.263 87 M C 2.472 178.845 176.300 0.122 0.000 1.063 87 M CA 1.843 57.219 55.300 0.127 0.000 1.110 87 M CB -0.813 31.864 32.600 0.128 0.000 1.374 87 M HN 0.125 nan 8.290 nan 0.000 0.411 88 G N -0.807 108.060 108.800 0.111 0.000 2.442 88 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.219 88 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.219 88 G C 1.544 176.515 174.900 0.118 0.000 1.141 88 G CA 1.060 46.226 45.100 0.110 0.000 0.763 88 G HN 0.672 nan 8.290 nan 0.000 0.554 89 A N 0.762 123.649 122.820 0.111 0.000 1.873 89 A HA 0.068 4.386 4.320 -0.002 0.000 0.215 89 A C 2.408 180.075 177.584 0.139 0.000 1.186 89 A CA 1.305 53.413 52.037 0.117 0.000 0.616 89 A CB -0.358 18.707 19.000 0.109 0.000 0.823 89 A HN 0.365 nan 8.150 nan 0.000 0.442 90 I N -0.166 120.488 120.570 0.141 0.000 2.142 90 I HA -0.290 3.878 4.170 -0.002 0.000 0.240 90 I C 3.003 179.196 176.117 0.126 0.000 1.078 90 I CA 1.170 62.556 61.300 0.144 0.000 1.343 90 I CB -0.395 37.655 38.000 0.083 0.000 1.046 90 I HN 0.354 nan 8.210 nan 0.000 0.405 91 A N 0.718 123.629 122.820 0.151 0.000 1.877 91 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 91 A C 2.501 180.276 177.584 0.318 0.000 1.186 91 A CA 1.956 54.149 52.037 0.260 0.000 0.620 91 A CB -0.945 18.282 19.000 0.378 0.000 0.822 91 A HN 0.443 nan 8.150 nan 0.000 0.443 92 A N -0.878 122.075 122.820 0.221 0.000 2.067 92 A HA 0.027 4.346 4.320 -0.002 0.000 0.219 92 A C 2.357 180.031 177.584 0.151 0.000 1.158 92 A CA 1.879 54.016 52.037 0.166 0.000 0.661 92 A CB -0.534 18.533 19.000 0.113 0.000 0.801 92 A HN 0.452 nan 8.150 nan 0.000 0.452 93 S N -0.531 115.280 115.700 0.185 0.000 2.336 93 S HA -0.094 4.375 4.470 -0.002 0.000 0.216 93 S C 2.123 176.879 174.600 0.262 0.000 1.032 93 S CA 1.417 59.771 58.200 0.257 0.000 0.973 93 S CB -0.720 62.623 63.200 0.238 0.000 0.888 93 S HN 0.831 nan 8.310 nan 0.000 0.455 94 V N -0.683 119.312 119.914 0.135 0.000 2.307 94 V HA -0.076 4.043 4.120 -0.002 0.000 0.245 94 V C 1.858 177.940 176.094 -0.020 0.000 1.045 94 V CA 1.363 63.667 62.300 0.007 0.000 1.024 94 V CB -1.439 30.281 31.823 -0.172 0.000 0.651 94 V HN 0.618 nan 8.190 nan 0.000 0.449 95 W N 1.134 122.443 121.300 0.015 0.000 2.374 95 W HA -0.069 4.590 4.660 -0.001 0.000 0.288 95 W C 2.796 179.246 176.519 -0.115 0.000 1.218 95 W CA 1.787 59.104 57.345 -0.046 0.000 1.245 95 W CB -0.860 28.562 29.460 -0.064 0.000 1.126 95 W HN 0.161 nan 8.180 nan 0.000 0.545 96 T N -0.101 114.466 114.554 0.022 0.000 2.788 96 T HA -0.191 4.157 4.350 -0.002 0.000 0.268 96 T C 0.934 175.345 174.700 -0.482 0.000 1.044 96 T CA 1.164 63.061 62.100 -0.338 0.000 1.139 96 T CB -0.474 68.004 68.868 -0.649 0.000 0.867 96 T HN 0.054 nan 8.240 nan 0.000 0.454 97 F N 0.187 120.167 119.950 0.050 0.000 2.639 97 F HA 0.459 4.985 4.527 -0.002 0.000 0.302 97 F C 0.415 176.217 175.800 0.002 0.000 1.097 97 F CA -0.434 57.578 58.000 0.020 0.000 1.294 97 F CB 0.277 39.283 39.000 0.009 0.000 1.027 97 F HN -0.018 nan 8.300 nan 0.000 0.550 98 L N 0.750 122.038 121.223 0.108 0.000 2.303 98 L HA 0.616 4.954 4.340 -0.002 0.000 0.266 98 L C -0.627 176.287 176.870 0.073 0.000 1.011 98 L CA -0.962 53.916 54.840 0.063 0.000 0.818 98 L CB 2.414 44.468 42.059 -0.009 0.000 1.326 98 L HN -0.037 nan 8.230 nan 0.000 0.435 99 K N 0.213 120.653 120.400 0.067 0.000 2.555 99 K HA 0.760 5.079 4.320 -0.002 0.000 0.279 99 K C -1.238 175.412 176.600 0.084 0.000 0.986 99 K CA -0.954 55.379 56.287 0.075 0.000 0.880 99 K CB 1.626 34.159 32.500 0.055 0.000 1.474 99 K HN 0.487 nan 8.250 nan 0.000 0.433 100 A N 0.323 123.203 122.820 0.101 0.000 2.567 100 A HA 0.415 4.734 4.320 -0.002 0.000 0.240 100 A C 1.278 178.905 177.584 0.071 0.000 1.053 100 A CA 1.270 53.371 52.037 0.106 0.000 0.755 100 A CB -1.236 17.834 19.000 0.117 0.000 0.978 100 A HN 1.557 nan 8.150 nan 0.000 0.507 101 G N 2.080 110.918 108.800 0.063 0.000 2.213 101 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.236 101 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.236 101 G C -0.000 174.927 174.900 0.046 0.000 0.991 101 G CA 0.340 45.468 45.100 0.047 0.000 0.629 101 G HN 0.799 nan 8.290 nan 0.000 0.517 102 D N -0.078 120.352 120.400 0.049 0.000 2.411 102 D HA 0.560 5.198 4.640 -0.002 0.000 0.251 102 D C 0.186 176.531 176.300 0.075 0.000 1.201 102 D CA -0.005 54.026 54.000 0.050 0.000 0.996 102 D CB 0.601 41.418 40.800 0.028 0.000 1.101 102 D HN 0.379 nan 8.370 nan 0.000 0.504 103 H N -0.009 119.026 119.070 -0.058 0.000 2.679 103 H HA 0.547 5.102 4.556 -0.002 0.000 0.360 103 H C -1.531 173.718 175.328 -0.131 0.000 1.105 103 H CA -0.809 55.185 56.048 -0.090 0.000 1.196 103 H CB 1.496 31.223 29.762 -0.059 0.000 1.636 103 H HN 0.236 nan 8.280 nan 0.000 0.531 104 L N 6.326 127.154 121.223 -0.659 0.000 2.385 104 L HA 0.506 4.845 4.340 -0.002 0.000 0.273 104 L C -1.368 175.018 176.870 -0.807 0.000 0.990 104 L CA -0.718 53.725 54.840 -0.661 0.000 0.821 104 L CB 1.483 43.166 42.059 -0.628 0.000 1.279 104 L HN 0.573 nan 8.230 nan 0.000 0.412 105 I N 3.875 124.104 120.570 -0.569 0.000 2.354 105 I HA 0.426 4.595 4.170 -0.002 0.000 0.292 105 I C -0.127 175.855 176.117 -0.225 0.000 0.989 105 I CA -0.142 60.927 61.300 -0.385 0.000 1.188 105 I CB 1.837 39.714 38.000 -0.205 0.000 1.342 105 I HN 0.553 nan 8.210 nan 0.000 0.457 106 S N 3.938 119.518 115.700 -0.199 0.000 2.566 106 S HA 0.348 4.816 4.470 -0.002 0.000 0.298 106 S C -0.809 173.920 174.600 0.216 0.000 1.083 106 S CA -0.704 57.559 58.200 0.105 0.000 0.978 106 S CB 1.670 64.982 63.200 0.186 0.000 1.073 106 S HN 0.655 nan 8.310 nan 0.000 0.491 107 D N 0.829 121.433 120.400 0.341 0.000 2.382 107 D HA 0.129 4.768 4.640 -0.002 0.000 0.240 107 D C 0.738 177.258 176.300 0.366 0.000 1.146 107 D CA 0.060 54.225 54.000 0.274 0.000 0.897 107 D CB 0.734 41.690 40.800 0.260 0.000 1.197 107 D HN 0.602 nan 8.370 nan 0.000 0.432 108 D N 0.876 121.424 120.400 0.247 0.000 2.339 108 D HA -0.020 4.619 4.640 -0.002 0.000 0.217 108 D C -0.305 176.055 176.300 0.100 0.000 1.050 108 D CA -0.193 53.935 54.000 0.213 0.000 0.856 108 D CB -0.722 40.158 40.800 0.133 0.000 0.922 108 D HN 0.090 nan 8.370 nan 0.000 0.518 109 C N 1.820 121.195 119.300 0.125 0.000 2.248 109 C HA 0.515 4.974 4.460 -0.002 0.000 0.320 109 C C -0.075 174.997 174.990 0.136 0.000 1.065 109 C CA -0.936 58.126 59.018 0.072 0.000 1.558 109 C CB -1.290 26.481 27.740 0.052 0.000 1.787 109 C HN 0.294 nan 8.230 nan 0.000 0.426 110 L N 2.173 123.468 121.223 0.119 0.000 2.342 110 L HA 0.452 4.790 4.340 -0.002 0.000 0.271 110 L C -0.107 176.863 176.870 0.167 0.000 1.008 110 L CA -0.921 54.030 54.840 0.186 0.000 0.818 110 L CB 1.087 43.277 42.059 0.219 0.000 1.296 110 L HN 0.458 nan 8.230 nan 0.000 0.427 111 Y N 1.278 121.638 120.300 0.100 0.000 2.811 111 Y HA -0.007 4.542 4.550 -0.002 0.000 0.334 111 Y C 1.289 177.234 175.900 0.074 0.000 1.247 111 Y CA 0.343 58.503 58.100 0.099 0.000 1.526 111 Y CB 1.122 39.662 38.460 0.133 0.000 1.284 111 Y HN 0.753 nan 8.280 nan 0.000 0.586 112 G N 3.724 112.348 108.800 -0.293 0.000 2.624 112 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.221 112 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.221 112 G C 1.586 176.240 174.900 -0.411 0.000 1.169 112 G CA 1.360 46.272 45.100 -0.313 0.000 0.771 112 G HN 0.820 nan 8.290 nan 0.000 0.598 113 C N 0.262 119.085 119.300 -0.795 0.000 2.440 113 C HA 0.016 4.475 4.460 -0.002 0.000 0.278 113 C C 3.247 178.065 174.990 -0.286 0.000 1.295 113 C CA 1.464 60.217 59.018 -0.442 0.000 1.738 113 C CB -1.107 26.395 27.740 -0.396 0.000 1.987 113 C HN 0.491 nan 8.230 nan 0.000 0.492 114 T N -0.685 113.684 114.554 -0.310 0.000 2.746 114 T HA -0.231 4.118 4.350 -0.002 0.000 0.267 114 T C 1.595 175.979 174.700 -0.527 0.000 1.039 114 T CA 2.047 63.891 62.100 -0.428 0.000 1.142 114 T CB -0.483 68.207 68.868 -0.296 0.000 0.866 114 T HN 0.712 nan 8.240 nan 0.000 0.444 115 H N 1.233 120.109 119.070 -0.323 0.000 2.353 115 H HA 0.098 4.653 4.556 -0.002 0.000 0.300 115 H C 2.251 177.502 175.328 -0.128 0.000 1.090 115 H CA 1.537 57.463 56.048 -0.203 0.000 1.327 115 H CB -0.414 29.210 29.762 -0.230 0.000 1.383 115 H HN 0.316 nan 8.280 nan 0.000 0.508 116 A N 0.493 123.292 122.820 -0.035 0.000 1.902 116 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 116 A C 2.377 179.997 177.584 0.060 0.000 1.181 116 A CA 1.561 53.642 52.037 0.075 0.000 0.623 116 A CB -0.948 18.134 19.000 0.135 0.000 0.818 116 A HN 0.505 nan 8.150 nan 0.000 0.443 117 L N -1.351 119.856 121.223 -0.027 0.000 2.012 117 L HA -0.125 4.213 4.340 -0.002 0.000 0.210 117 L C 2.137 179.087 176.870 0.133 0.000 1.073 117 L CA 2.119 56.983 54.840 0.039 0.000 0.748 117 L CB -0.659 41.354 42.059 -0.077 0.000 0.891 117 L HN 0.312 nan 8.230 nan 0.000 0.431 118 F N 0.230 120.106 119.950 -0.125 0.000 2.128 118 F HA -0.057 4.468 4.527 -0.002 0.000 0.295 118 F C 2.714 178.456 175.800 -0.096 0.000 1.100 118 F CA 1.394 59.299 58.000 -0.157 0.000 1.260 118 F CB -1.199 37.734 39.000 -0.112 0.000 1.009 118 F HN 0.302 nan 8.300 nan 0.000 0.476 119 E N -0.963 119.293 120.200 0.092 0.000 2.072 119 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 119 E C 2.074 178.547 176.600 -0.211 0.000 0.985 119 E CA 1.232 57.559 56.400 -0.122 0.000 0.801 119 E CB 0.058 29.378 29.700 -0.633 0.000 0.750 119 E HN 0.409 nan 8.360 nan 0.000 0.452 120 H N -1.057 118.060 119.070 0.078 0.000 2.422 120 H HA 0.114 4.668 4.556 -0.002 0.000 0.303 120 H C 2.196 177.576 175.328 0.087 0.000 1.033 120 H CA 0.448 56.535 56.048 0.065 0.000 1.335 120 H CB 0.116 29.910 29.762 0.052 0.000 1.458 120 H HN 0.116 nan 8.280 nan 0.000 0.556 121 Q N 1.004 120.963 119.800 0.264 0.000 2.033 121 Q HA 0.019 4.358 4.340 -0.002 0.000 0.196 121 Q C 2.711 178.954 176.000 0.405 0.000 0.970 121 Q CA 0.480 56.500 55.803 0.362 0.000 0.828 121 Q CB -0.379 28.660 28.738 0.502 0.000 0.895 121 Q HN 0.358 nan 8.270 nan 0.000 0.440 122 L N 0.505 121.824 121.223 0.161 0.000 2.012 122 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 122 L C 2.688 179.629 176.870 0.118 0.000 1.073 122 L CA 1.355 56.213 54.840 0.030 0.000 0.748 122 L CB -0.446 41.482 42.059 -0.218 0.000 0.891 122 L HN 0.205 nan 8.230 nan 0.000 0.431 123 R N 0.624 121.162 120.500 0.063 0.000 2.096 123 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 123 R C 2.269 178.591 176.300 0.037 0.000 1.127 123 R CA 1.662 57.788 56.100 0.043 0.000 0.968 123 R CB -0.244 30.075 30.300 0.032 0.000 0.861 123 R HN 0.488 nan 8.270 nan 0.000 0.440 124 K N -0.525 119.875 120.400 0.000 0.000 2.366 124 K HA -0.048 4.270 4.320 -0.002 0.000 0.198 124 K C 0.531 176.956 176.600 -0.291 0.000 1.044 124 K CA 1.022 57.211 56.287 -0.163 0.000 0.973 124 K CB 0.152 32.496 32.500 -0.260 0.000 0.767 124 K HN 0.036 nan 8.250 nan 0.000 0.475 125 F N 1.331 121.366 119.950 0.142 0.000 2.730 125 F HA 0.349 4.874 4.527 -0.002 0.000 0.295 125 F C 1.137 177.000 175.800 0.104 0.000 1.143 125 F CA -0.160 57.926 58.000 0.144 0.000 1.367 125 F CB 0.728 39.881 39.000 0.254 0.000 0.970 125 F HN 0.318 nan 8.300 nan 0.000 0.514 126 G N 0.268 109.170 108.800 0.170 0.000 2.143 126 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.248 126 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.248 126 G C -0.046 174.909 174.900 0.092 0.000 0.991 126 G CA 0.119 45.287 45.100 0.114 0.000 0.689 126 G HN 0.168 nan 8.290 nan 0.000 0.522 127 V N 0.992 120.958 119.914 0.086 0.000 2.465 127 V HA 0.383 4.501 4.120 -0.002 0.000 0.279 127 V C 0.622 176.716 176.094 0.000 0.000 1.045 127 V CA -0.563 61.752 62.300 0.025 0.000 0.938 127 V CB 1.462 33.263 31.823 -0.036 0.000 0.986 127 V HN 0.427 nan 8.190 nan 0.000 0.467 128 E N 3.450 123.665 120.200 0.025 0.000 2.313 128 E HA 0.519 4.868 4.350 -0.002 0.000 0.276 128 E C -1.098 175.515 176.600 0.020 0.000 1.031 128 E CA -0.418 56.016 56.400 0.056 0.000 0.857 128 E CB 1.812 31.575 29.700 0.106 0.000 1.040 128 E HN 0.427 nan 8.360 nan 0.000 0.408 129 V N 3.303 123.170 119.914 -0.078 0.000 2.577 129 V HA 0.210 4.329 4.120 -0.002 0.000 0.303 129 V C -0.668 175.260 176.094 -0.277 0.000 1.042 129 V CA -0.939 61.167 62.300 -0.323 0.000 0.872 129 V CB 2.032 33.548 31.823 -0.512 0.000 0.998 129 V HN 0.664 nan 8.190 nan 0.000 0.423 130 D N 3.496 123.714 120.400 -0.304 0.000 2.217 130 D HA 0.485 5.124 4.640 -0.002 0.000 0.243 130 D C -0.955 175.098 176.300 -0.411 0.000 1.054 130 D CA -0.065 53.811 54.000 -0.207 0.000 0.838 130 D CB 2.069 42.862 40.800 -0.013 0.000 1.162 130 D HN 0.301 nan 8.370 nan 0.000 0.472 131 F N 2.781 122.707 119.950 -0.039 0.000 2.405 131 F HA 0.400 4.925 4.527 -0.002 0.000 0.355 131 F C 0.829 176.590 175.800 -0.065 0.000 1.121 131 F CA -0.833 57.162 58.000 -0.008 0.000 1.112 131 F CB 0.788 39.834 39.000 0.078 0.000 1.126 131 F HN 0.176 nan 8.300 nan 0.000 0.481 132 I N -1.013 119.591 120.570 0.058 0.000 2.934 132 I HA 0.562 4.730 4.170 -0.002 0.000 0.306 132 I C -1.109 175.016 176.117 0.013 0.000 1.110 132 I CA -1.083 60.182 61.300 -0.059 0.000 1.019 132 I CB 2.133 39.938 38.000 -0.325 0.000 1.227 132 I HN 0.235 nan 8.210 nan 0.000 0.434 133 D N 4.609 125.012 120.400 0.006 0.000 2.374 133 D HA 0.282 4.920 4.640 -0.002 0.000 0.240 133 D C 0.471 176.757 176.300 -0.023 0.000 1.229 133 D CA -0.063 53.941 54.000 0.006 0.000 0.895 133 D CB 0.966 41.772 40.800 0.009 0.000 1.046 133 D HN 0.622 nan 8.370 nan 0.000 0.498 134 M N 2.520 122.089 119.600 -0.051 0.000 2.659 134 M HA 0.047 4.526 4.480 -0.002 0.000 0.243 134 M C 1.549 177.764 176.300 -0.142 0.000 1.111 134 M CA 0.081 55.305 55.300 -0.127 0.000 1.070 134 M CB 0.366 32.822 32.600 -0.240 0.000 1.525 134 M HN 0.420 nan 8.290 nan 0.000 0.517 135 A N 0.040 122.810 122.820 -0.084 0.000 2.218 135 A HA 0.161 4.480 4.320 -0.002 0.000 0.209 135 A C 0.841 178.399 177.584 -0.043 0.000 1.168 135 A CA 0.128 52.126 52.037 -0.066 0.000 0.804 135 A CB 0.004 18.980 19.000 -0.039 0.000 0.834 135 A HN 0.204 nan 8.150 nan 0.000 0.482 136 V N 2.374 122.269 119.914 -0.031 0.000 2.427 136 V HA 0.185 4.304 4.120 -0.002 0.000 0.268 136 V C -2.358 173.727 176.094 -0.015 0.000 1.046 136 V CA -1.566 60.727 62.300 -0.013 0.000 0.970 136 V CB 0.671 32.499 31.823 0.007 0.000 1.001 136 V HN 0.215 nan 8.190 nan 0.000 0.476 137 P HA 0.195 nan 4.420 nan 0.000 0.265 137 P C 1.033 178.331 177.300 -0.003 0.000 1.193 137 P CA 1.271 64.363 63.100 -0.015 0.000 0.765 137 P CB 0.585 32.278 31.700 -0.011 0.000 0.823 138 G N 2.981 111.779 108.800 -0.004 0.000 2.205 138 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.261 138 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.261 138 G C 1.409 176.328 174.900 0.031 0.000 0.980 138 G CA 0.433 45.537 45.100 0.008 0.000 0.632 138 G HN 0.519 nan 8.290 nan 0.000 0.533 139 N N 0.448 119.174 118.700 0.043 0.000 2.188 139 N HA 0.071 4.810 4.740 -0.002 0.000 0.184 139 N C 2.323 177.940 175.510 0.178 0.000 1.018 139 N CA 1.550 54.671 53.050 0.118 0.000 0.858 139 N CB -0.276 38.262 38.487 0.084 0.000 0.989 139 N HN 0.623 nan 8.380 nan 0.000 0.426 140 I N 1.221 121.834 120.570 0.072 0.000 2.163 140 I HA -0.247 3.921 4.170 -0.002 0.000 0.240 140 I C 2.275 178.448 176.117 0.093 0.000 1.081 140 I CA 1.212 62.552 61.300 0.068 0.000 1.353 140 I CB -0.368 37.634 38.000 0.003 0.000 1.054 140 I HN 0.300 nan 8.210 nan 0.000 0.407 141 E N 1.489 121.722 120.200 0.054 0.000 2.153 141 E HA -0.285 4.063 4.350 -0.002 0.000 0.194 141 E C 2.110 178.730 176.600 0.033 0.000 0.988 141 E CA 1.027 57.451 56.400 0.039 0.000 0.811 141 E CB -0.427 29.283 29.700 0.017 0.000 0.746 141 E HN 0.406 nan 8.360 nan 0.000 0.466 142 K N 0.466 120.883 120.400 0.028 0.000 2.152 142 K HA -0.161 4.157 4.320 -0.002 0.000 0.206 142 K C 1.455 177.977 176.600 -0.130 0.000 1.048 142 K CA 1.241 57.495 56.287 -0.054 0.000 0.933 142 K CB -0.076 32.379 32.500 -0.075 0.000 0.721 142 K HN 0.376 nan 8.250 nan 0.000 0.447 143 H N -0.037 119.050 119.070 0.029 0.000 2.529 143 H HA 0.137 4.691 4.556 -0.002 0.000 0.277 143 H C 0.032 175.419 175.328 0.098 0.000 1.004 143 H CA -0.133 55.950 56.048 0.058 0.000 1.167 143 H CB 0.220 30.028 29.762 0.077 0.000 1.445 143 H HN 0.078 nan 8.280 nan 0.000 0.554 144 L N 1.959 123.262 121.223 0.133 0.000 2.453 144 L HA 0.090 4.428 4.340 -0.002 0.000 0.272 144 L C 0.477 177.379 176.870 0.053 0.000 1.182 144 L CA 0.698 55.606 54.840 0.113 0.000 0.858 144 L CB 0.568 42.665 42.059 0.064 0.000 1.120 144 L HN -0.027 nan 8.230 nan 0.000 0.474 145 K N 3.370 123.805 120.400 0.058 0.000 2.400 145 K HA 0.364 4.682 4.320 -0.002 0.000 0.246 145 K C -1.907 174.696 176.600 0.005 0.000 0.995 145 K CA -1.726 54.540 56.287 -0.035 0.000 0.840 145 K CB 1.880 34.255 32.500 -0.208 0.000 1.293 145 K HN 0.093 nan 8.250 nan 0.000 0.445 146 P HA -0.179 nan 4.420 nan 0.000 0.217 146 P C 0.402 177.712 177.300 0.018 0.000 1.148 146 P CA 1.392 64.492 63.100 0.001 0.000 0.828 146 P CB 0.116 31.810 31.700 -0.010 0.000 0.783 147 N N -2.343 116.370 118.700 0.022 0.000 2.268 147 N HA 0.009 4.748 4.740 -0.002 0.000 0.204 147 N C -0.362 175.209 175.510 0.102 0.000 1.124 147 N CA 0.235 53.314 53.050 0.048 0.000 0.838 147 N CB -1.007 37.501 38.487 0.036 0.000 0.994 147 N HN -0.083 nan 8.380 nan 0.000 0.489 148 T N 1.599 116.236 114.554 0.139 0.000 2.853 148 T HA 0.174 4.523 4.350 -0.002 0.000 0.298 148 T C 1.048 175.774 174.700 0.043 0.000 0.978 148 T CA -0.157 62.035 62.100 0.153 0.000 1.152 148 T CB 1.370 70.354 68.868 0.194 0.000 0.914 148 T HN 0.159 nan 8.240 nan 0.000 0.539 149 R N 2.049 122.542 120.500 -0.011 0.000 2.342 149 R HA 0.391 4.729 4.340 -0.002 0.000 0.204 149 R C 0.213 176.485 176.300 -0.047 0.000 0.882 149 R CA 0.288 56.379 56.100 -0.016 0.000 1.041 149 R CB 0.661 30.964 30.300 0.006 0.000 1.188 149 R HN 0.531 nan 8.270 nan 0.000 0.598 150 I N 0.935 121.450 120.570 -0.093 0.000 2.656 150 I HA 0.273 4.442 4.170 -0.002 0.000 0.292 150 I C -0.989 175.069 176.117 -0.100 0.000 1.144 150 I CA -1.000 60.246 61.300 -0.090 0.000 1.038 150 I CB 3.270 41.204 38.000 -0.109 0.000 1.244 150 I HN -0.371 nan 8.210 nan 0.000 0.420 151 V N 5.939 125.842 119.914 -0.018 0.000 2.409 151 V HA 0.376 4.494 4.120 -0.002 0.000 0.291 151 V C -1.248 174.935 176.094 0.149 0.000 1.020 151 V CA -0.642 61.688 62.300 0.050 0.000 0.848 151 V CB 1.618 33.493 31.823 0.087 0.000 0.990 151 V HN 0.519 nan 8.190 nan 0.000 0.430 152 Y N 7.308 127.651 120.300 0.072 0.000 2.391 152 Y HA 0.818 5.367 4.550 -0.002 0.000 0.341 152 Y C -0.806 175.286 175.900 0.320 0.000 0.965 152 Y CA -1.395 56.776 58.100 0.118 0.000 1.067 152 Y CB 1.762 40.291 38.460 0.115 0.000 1.199 152 Y HN 0.640 nan 8.280 nan 0.000 0.450 153 F N 1.465 121.147 119.950 -0.448 0.000 2.741 153 F HA 0.694 5.220 4.527 -0.002 0.000 0.313 153 F C -1.902 173.692 175.800 -0.344 0.000 1.153 153 F CA -1.298 56.574 58.000 -0.213 0.000 0.931 153 F CB 1.310 40.281 39.000 -0.047 0.000 1.335 153 F HN 0.398 nan 8.300 nan 0.000 0.460 154 E N 0.204 120.455 120.200 0.084 0.000 2.212 154 E HA 0.608 4.957 4.350 -0.002 0.000 0.268 154 E C -1.343 175.386 176.600 0.216 0.000 0.902 154 E CA -1.228 55.200 56.400 0.046 0.000 0.779 154 E CB 2.406 32.189 29.700 0.138 0.000 1.172 154 E HN 0.726 nan 8.360 nan 0.000 0.409 155 T N 1.909 116.557 114.554 0.156 0.000 2.993 155 T HA 0.385 4.734 4.350 -0.002 0.000 0.312 155 T C -2.780 171.990 174.700 0.116 0.000 1.115 155 T CA -1.983 60.220 62.100 0.171 0.000 1.027 155 T CB 1.304 70.314 68.868 0.237 0.000 1.116 155 T HN 0.153 nan 8.240 nan 0.000 0.464 156 P HA 0.475 nan 4.420 nan 0.000 0.272 156 P C -0.855 176.500 177.300 0.090 0.000 1.223 156 P CA -0.387 62.769 63.100 0.093 0.000 0.784 156 P CB 0.423 32.152 31.700 0.048 0.000 0.923 157 A N 2.205 125.077 122.820 0.087 0.000 2.272 157 A HA 0.229 4.548 4.320 -0.002 0.000 0.275 157 A C 1.182 178.769 177.584 0.004 0.000 1.096 157 A CA -0.242 51.842 52.037 0.079 0.000 0.822 157 A CB -0.156 18.900 19.000 0.093 0.000 1.088 157 A HN 0.671 nan 8.150 nan 0.000 0.495 158 N N 0.107 118.810 118.700 0.006 0.000 2.135 158 N HA -0.022 4.716 4.740 -0.002 0.000 0.186 158 N C -1.490 173.955 175.510 -0.107 0.000 1.027 158 N CA 1.431 54.449 53.050 -0.053 0.000 0.849 158 N CB -1.182 37.344 38.487 0.066 0.000 1.002 158 N HN 0.449 nan 8.380 nan 0.000 0.425 159 P HA 0.024 nan 4.420 nan 0.000 0.214 159 P C 0.732 177.920 177.300 -0.187 0.000 1.167 159 P CA 1.581 64.581 63.100 -0.167 0.000 0.882 159 P CB -0.140 31.436 31.700 -0.207 0.000 0.777 160 T N -3.342 111.090 114.554 -0.204 0.000 3.182 160 T HA 0.304 4.652 4.350 -0.002 0.000 0.277 160 T C 0.356 175.065 174.700 0.015 0.000 1.013 160 T CA -0.475 61.452 62.100 -0.288 0.000 0.900 160 T CB -0.429 68.034 68.868 -0.674 0.000 1.098 160 T HN -0.192 nan 8.240 nan 0.000 0.543 161 L N 0.008 121.255 121.223 0.040 0.000 3.865 161 L HA -0.137 4.201 4.340 -0.002 0.000 0.408 161 L C 0.514 177.526 176.870 0.237 0.000 1.209 161 L CA 0.563 55.470 54.840 0.112 0.000 0.940 161 L CB -2.375 39.748 42.059 0.106 0.000 1.971 161 L HN 0.623 nan 8.230 nan 0.000 0.899 162 K N 0.329 120.816 120.400 0.145 0.000 2.524 162 K HA 0.247 4.565 4.320 -0.002 0.000 0.279 162 K C 0.079 176.766 176.600 0.145 0.000 0.993 162 K CA -0.038 56.326 56.287 0.129 0.000 1.030 162 K CB 0.717 33.243 32.500 0.043 0.000 0.891 162 K HN 0.087 nan 8.250 nan 0.000 0.488 163 V N 6.722 126.727 119.914 0.152 0.000 2.394 163 V HA 0.326 4.445 4.120 -0.002 0.000 0.282 163 V C 0.085 176.210 176.094 0.052 0.000 1.031 163 V CA -0.672 61.700 62.300 0.120 0.000 0.881 163 V CB 1.186 33.098 31.823 0.148 0.000 0.982 163 V HN 0.622 nan 8.190 nan 0.000 0.451 164 I N 3.530 124.123 120.570 0.039 0.000 2.377 164 I HA 0.310 4.479 4.170 -0.002 0.000 0.293 164 I C 0.100 176.193 176.117 -0.040 0.000 0.987 164 I CA -0.495 60.759 61.300 -0.077 0.000 1.185 164 I CB 1.598 39.439 38.000 -0.265 0.000 1.341 164 I HN 0.510 nan 8.210 nan 0.000 0.455 165 D N 6.758 127.114 120.400 -0.074 0.000 2.346 165 D HA 0.104 4.743 4.640 -0.002 0.000 0.267 165 D C 1.039 177.330 176.300 -0.016 0.000 1.320 165 D CA 0.383 54.365 54.000 -0.029 0.000 0.951 165 D CB 0.751 41.531 40.800 -0.034 0.000 1.079 165 D HN 0.415 nan 8.370 nan 0.000 0.509 166 I N 2.916 123.538 120.570 0.087 0.000 2.142 166 I HA -0.244 3.924 4.170 -0.002 0.000 0.240 166 I C 2.310 178.497 176.117 0.118 0.000 1.078 166 I CA 0.908 62.330 61.300 0.202 0.000 1.343 166 I CB -0.127 37.984 38.000 0.185 0.000 1.046 166 I HN 0.482 nan 8.210 nan 0.000 0.405 167 E N 1.029 121.266 120.200 0.060 0.000 2.085 167 E HA -0.328 4.020 4.350 -0.002 0.000 0.194 167 E C 1.722 178.336 176.600 0.024 0.000 0.994 167 E CA 2.065 58.487 56.400 0.037 0.000 0.801 167 E CB -0.030 29.682 29.700 0.020 0.000 0.743 167 E HN 0.444 nan 8.360 nan 0.000 0.453 168 D N -0.636 119.767 120.400 0.006 0.000 2.149 168 D HA -0.069 4.570 4.640 -0.002 0.000 0.201 168 D C 1.828 178.115 176.300 -0.022 0.000 0.972 168 D CA 1.369 55.362 54.000 -0.012 0.000 0.835 168 D CB -0.104 40.680 40.800 -0.026 0.000 0.966 168 D HN 0.287 nan 8.370 nan 0.000 0.476 169 A N -0.090 122.704 122.820 -0.042 0.000 1.908 169 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 169 A C 2.452 180.058 177.584 0.036 0.000 1.181 169 A CA 1.633 53.635 52.037 -0.059 0.000 0.627 169 A CB -0.923 17.956 19.000 -0.202 0.000 0.818 169 A HN 0.213 nan 8.150 nan 0.000 0.445 170 V N 0.191 120.148 119.914 0.072 0.000 2.295 170 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 170 V C 2.466 178.578 176.094 0.030 0.000 1.049 170 V CA 2.400 64.736 62.300 0.060 0.000 1.024 170 V CB -0.708 31.147 31.823 0.053 0.000 0.648 170 V HN 0.544 nan 8.190 nan 0.000 0.447 171 K N -0.449 119.963 120.400 0.019 0.000 2.103 171 K HA -0.234 4.084 4.320 -0.002 0.000 0.207 171 K C 2.307 178.912 176.600 0.008 0.000 1.048 171 K CA 1.669 57.962 56.287 0.010 0.000 0.930 171 K CB -0.215 32.288 32.500 0.005 0.000 0.716 171 K HN 0.560 nan 8.250 nan 0.000 0.444 172 Q N -0.023 119.781 119.800 0.006 0.000 2.050 172 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 172 Q C 2.192 178.202 176.000 0.016 0.000 0.980 172 Q CA 1.442 57.250 55.803 0.007 0.000 0.840 172 Q CB -0.170 28.568 28.738 -0.000 0.000 0.898 172 Q HN 0.337 nan 8.270 nan 0.000 0.424 173 A N 1.058 123.891 122.820 0.023 0.000 1.972 173 A HA -0.150 4.168 4.320 -0.002 0.000 0.219 173 A C 1.806 179.400 177.584 0.017 0.000 1.169 173 A CA 1.016 53.068 52.037 0.026 0.000 0.635 173 A CB -0.219 18.802 19.000 0.035 0.000 0.810 173 A HN 0.117 nan 8.150 nan 0.000 0.446 174 R N 0.118 120.626 120.500 0.013 0.000 2.339 174 R HA 0.039 4.377 4.340 -0.002 0.000 0.199 174 R C 0.775 177.079 176.300 0.007 0.000 1.018 174 R CA 0.323 56.428 56.100 0.008 0.000 1.036 174 R CB -0.289 30.015 30.300 0.006 0.000 0.899 174 R HN 0.419 nan 8.270 nan 0.000 0.473 175 K N 0.703 121.108 120.400 0.009 0.000 2.574 175 K HA -0.041 4.277 4.320 -0.002 0.000 0.193 175 K C 0.478 177.083 176.600 0.008 0.000 1.035 175 K CA 0.424 56.715 56.287 0.008 0.000 0.982 175 K CB 0.180 32.685 32.500 0.008 0.000 0.795 175 K HN 0.274 nan 8.250 nan 0.000 0.491 176 Q N -0.017 119.789 119.800 0.010 0.000 2.377 176 Q HA 0.234 4.573 4.340 -0.002 0.000 0.279 176 Q C -1.246 174.758 176.000 0.006 0.000 1.049 176 Q CA -0.621 55.188 55.803 0.010 0.000 0.825 176 Q CB 2.143 30.891 28.738 0.016 0.000 1.401 176 Q HN -0.117 nan 8.270 nan 0.000 0.404 177 K N 1.576 121.979 120.400 0.004 0.000 2.219 177 K HA 0.087 4.406 4.320 -0.002 0.000 0.258 177 K C -0.782 175.818 176.600 -0.001 0.000 1.008 177 K CA 0.034 56.322 56.287 0.000 0.000 0.928 177 K CB 0.401 32.902 32.500 0.001 0.000 0.983 177 K HN 0.684 nan 8.250 nan 0.000 0.484 178 D N 0.673 121.068 120.400 -0.009 0.000 2.746 178 D HA -0.200 4.439 4.640 -0.002 0.000 0.236 178 D C -0.633 175.654 176.300 -0.022 0.000 1.129 178 D CA 0.995 54.984 54.000 -0.017 0.000 0.691 178 D CB -1.317 39.479 40.800 -0.006 0.000 1.077 178 D HN 0.365 nan 8.370 nan 0.000 0.432 179 I N 0.471 121.026 120.570 -0.024 0.000 2.359 179 I HA 0.244 4.413 4.170 -0.002 0.000 0.294 179 I C 0.817 176.901 176.117 -0.055 0.000 0.987 179 I CA -0.835 60.448 61.300 -0.029 0.000 1.225 179 I CB 1.351 39.346 38.000 -0.009 0.000 1.366 179 I HN -0.171 nan 8.210 nan 0.000 0.466 180 L N 6.867 128.041 121.223 -0.081 0.000 2.260 180 L HA 0.335 4.674 4.340 -0.002 0.000 0.289 180 L C -0.417 176.416 176.870 -0.063 0.000 1.057 180 L CA -0.624 54.148 54.840 -0.114 0.000 0.811 180 L CB 1.128 43.064 42.059 -0.205 0.000 1.184 180 L HN 0.304 nan 8.230 nan 0.000 0.429 181 V N 5.732 125.615 119.914 -0.052 0.000 2.406 181 V HA 0.373 4.492 4.120 -0.002 0.000 0.272 181 V C 0.227 176.263 176.094 -0.097 0.000 1.043 181 V CA -0.186 62.096 62.300 -0.030 0.000 0.915 181 V CB 1.292 33.123 31.823 0.013 0.000 0.988 181 V HN 0.497 nan 8.190 nan 0.000 0.466 182 I N 5.260 125.749 120.570 -0.134 0.000 2.436 182 I HA 0.546 4.715 4.170 -0.002 0.000 0.289 182 I C -0.742 175.043 176.117 -0.554 0.000 1.010 182 I CA -0.737 60.448 61.300 -0.191 0.000 1.098 182 I CB 2.163 40.201 38.000 0.064 0.000 1.266 182 I HN 0.268 nan 8.210 nan 0.000 0.434 183 V N 4.259 123.830 119.914 -0.572 0.000 2.540 183 V HA 0.265 4.384 4.120 -0.002 0.000 0.302 183 V C -0.560 175.213 176.094 -0.536 0.000 1.035 183 V CA -0.601 61.220 62.300 -0.799 0.000 0.873 183 V CB 2.202 33.572 31.823 -0.755 0.000 0.992 183 V HN 0.650 nan 8.190 nan 0.000 0.428 184 D N 3.558 123.642 120.400 -0.526 0.000 2.365 184 D HA 0.113 4.752 4.640 -0.002 0.000 0.237 184 D C 0.376 176.521 176.300 -0.258 0.000 1.190 184 D CA 0.092 53.922 54.000 -0.282 0.000 0.867 184 D CB 0.784 41.534 40.800 -0.084 0.000 1.050 184 D HN 0.516 nan 8.370 nan 0.000 0.491 185 N N 2.356 120.823 118.700 -0.388 0.000 2.279 185 N HA 0.049 4.787 4.740 -0.002 0.000 0.226 185 N C 0.948 176.345 175.510 -0.188 0.000 1.126 185 N CA -0.043 52.821 53.050 -0.311 0.000 0.846 185 N CB 0.360 38.620 38.487 -0.378 0.000 1.050 185 N HN 0.242 nan 8.380 nan 0.000 0.502 186 T N -0.405 114.064 114.554 -0.140 0.000 2.635 186 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 186 T C 1.107 175.778 174.700 -0.048 0.000 1.040 186 T CA 1.474 63.542 62.100 -0.053 0.000 1.156 186 T CB -0.313 68.402 68.868 -0.255 0.000 0.863 186 T HN 0.251 nan 8.240 nan 0.000 0.430 187 F N 1.062 121.077 119.950 0.108 0.000 2.293 187 F HA 0.243 4.769 4.527 -0.002 0.000 0.297 187 F C 2.524 178.248 175.800 -0.127 0.000 1.089 187 F CA 0.461 58.527 58.000 0.111 0.000 1.377 187 F CB -0.665 38.413 39.000 0.130 0.000 1.051 187 F HN 0.118 nan 8.300 nan 0.000 0.511 188 A N -0.265 122.590 122.820 0.058 0.000 1.872 188 A HA 0.074 4.393 4.320 -0.002 0.000 0.214 188 A C 1.081 178.588 177.584 -0.128 0.000 1.187 188 A CA 1.082 53.087 52.037 -0.052 0.000 0.614 188 A CB -0.936 18.052 19.000 -0.021 0.000 0.826 188 A HN 0.539 nan 8.150 nan 0.000 0.442 189 S N -3.046 112.634 115.700 -0.033 0.000 3.661 189 S HA -0.072 4.396 4.470 -0.002 0.000 0.772 189 S C -1.993 172.616 174.600 0.016 0.000 1.194 189 S CA 0.284 58.492 58.200 0.013 0.000 1.148 189 S CB -1.738 61.380 63.200 -0.138 0.000 0.564 189 S HN 0.113 nan 8.310 nan 0.000 0.482 190 P HA 0.055 nan 4.420 nan 0.000 0.225 190 P C 1.619 178.869 177.300 -0.084 0.000 1.148 190 P CA 0.940 64.006 63.100 -0.058 0.000 0.779 190 P CB -0.089 31.536 31.700 -0.125 0.000 0.780 191 I N -1.461 119.060 120.570 -0.082 0.000 2.394 191 I HA -0.135 4.033 4.170 -0.002 0.000 0.251 191 I C 2.036 178.109 176.117 -0.073 0.000 1.136 191 I CA 1.587 62.843 61.300 -0.074 0.000 1.425 191 I CB -1.176 36.780 38.000 -0.073 0.000 1.079 191 I HN 0.055 nan 8.210 nan 0.000 0.425 192 L N -1.076 120.096 121.223 -0.085 0.000 2.500 192 L HA 0.137 4.475 4.340 -0.002 0.000 0.219 192 L C 0.260 177.079 176.870 -0.085 0.000 1.057 192 L CA 0.531 55.311 54.840 -0.099 0.000 0.854 192 L CB 0.071 42.056 42.059 -0.122 0.000 1.078 192 L HN 0.061 nan 8.230 nan 0.000 0.480 193 T N 0.010 114.527 114.554 -0.062 0.000 2.916 193 T HA 0.322 4.671 4.350 -0.002 0.000 0.298 193 T C -0.770 173.910 174.700 -0.034 0.000 1.031 193 T CA -0.436 61.638 62.100 -0.044 0.000 0.993 193 T CB 1.806 70.650 68.868 -0.039 0.000 1.045 193 T HN 0.005 nan 8.240 nan 0.000 0.454 194 N N 3.387 122.077 118.700 -0.017 0.000 2.776 194 N HA 0.286 5.025 4.740 -0.002 0.000 0.245 194 N C -2.202 173.309 175.510 0.003 0.000 1.121 194 N CA -1.625 51.414 53.050 -0.017 0.000 0.852 194 N CB 1.643 40.137 38.487 0.012 0.000 1.142 194 N HN 0.280 nan 8.380 nan 0.000 0.514 195 P HA -0.156 nan 4.420 nan 0.000 0.218 195 P C 1.058 178.348 177.300 -0.016 0.000 1.148 195 P CA 0.916 63.996 63.100 -0.034 0.000 0.822 195 P CB 0.383 32.023 31.700 -0.100 0.000 0.784 196 L N -0.740 120.478 121.223 -0.008 0.000 2.131 196 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 196 L C 1.742 178.633 176.870 0.035 0.000 1.092 196 L CA 1.545 56.391 54.840 0.009 0.000 0.759 196 L CB -1.100 40.971 42.059 0.020 0.000 0.903 196 L HN -0.033 nan 8.230 nan 0.000 0.435 197 D N 0.233 120.673 120.400 0.066 0.000 2.218 197 D HA -0.125 4.514 4.640 -0.002 0.000 0.204 197 D C 1.862 178.179 176.300 0.029 0.000 0.976 197 D CA 1.077 55.114 54.000 0.062 0.000 0.853 197 D CB -0.035 40.818 40.800 0.089 0.000 0.939 197 D HN 0.299 nan 8.370 nan 0.000 0.481 198 L N -1.198 120.040 121.223 0.025 0.000 2.653 198 L HA 0.319 4.658 4.340 -0.002 0.000 0.231 198 L C 1.372 178.253 176.870 0.019 0.000 1.153 198 L CA 0.141 54.994 54.840 0.021 0.000 0.933 198 L CB 0.159 42.235 42.059 0.028 0.000 1.175 198 L HN 0.159 nan 8.230 nan 0.000 0.473 199 G N -0.342 108.465 108.800 0.012 0.000 2.176 199 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.232 199 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.232 199 G C 0.320 175.219 174.900 -0.003 0.000 0.986 199 G CA -0.089 45.014 45.100 0.006 0.000 0.643 199 G HN 0.068 nan 8.290 nan 0.000 0.522 200 V N 1.578 121.486 119.914 -0.010 0.000 2.788 200 V HA 0.128 4.247 4.120 -0.002 0.000 0.307 200 V C 1.459 177.523 176.094 -0.051 0.000 1.069 200 V CA 1.035 63.311 62.300 -0.041 0.000 1.173 200 V CB 1.073 32.846 31.823 -0.083 0.000 0.925 200 V HN 0.354 nan 8.190 nan 0.000 0.492 201 D N 2.772 123.130 120.400 -0.069 0.000 2.201 201 D HA 0.171 4.810 4.640 -0.002 0.000 0.209 201 D C 0.355 176.608 176.300 -0.079 0.000 0.961 201 D CA 1.280 55.232 54.000 -0.079 0.000 0.861 201 D CB 0.611 41.344 40.800 -0.112 0.000 0.997 201 D HN 0.399 nan 8.370 nan 0.000 0.486 202 I N 1.134 121.652 120.570 -0.086 0.000 2.533 202 I HA 0.215 4.384 4.170 -0.002 0.000 0.290 202 I C -0.831 175.233 176.117 -0.089 0.000 1.056 202 I CA -0.773 60.492 61.300 -0.060 0.000 1.057 202 I CB 3.155 41.137 38.000 -0.029 0.000 1.240 202 I HN -0.367 nan 8.210 nan 0.000 0.423 203 V N 6.150 126.021 119.914 -0.072 0.000 2.459 203 V HA 0.515 4.633 4.120 -0.002 0.000 0.295 203 V C -0.155 175.881 176.094 -0.097 0.000 1.029 203 V CA -0.667 61.554 62.300 -0.133 0.000 0.874 203 V CB 2.163 33.913 31.823 -0.121 0.000 0.985 203 V HN 0.524 nan 8.190 nan 0.000 0.438 204 V N 1.906 121.718 119.914 -0.170 0.000 2.815 204 V HA 0.733 4.852 4.120 -0.002 0.000 0.314 204 V C -0.750 175.175 176.094 -0.282 0.000 1.064 204 V CA -0.442 61.803 62.300 -0.090 0.000 0.952 204 V CB 2.098 33.947 31.823 0.043 0.000 1.020 204 V HN 0.877 nan 8.190 nan 0.000 0.439 205 H N 1.399 120.469 119.070 -0.000 0.000 2.851 205 H HA 0.502 5.057 4.556 -0.002 0.000 0.372 205 H C -0.784 174.527 175.328 -0.028 0.000 1.158 205 H CA -0.404 55.627 56.048 -0.029 0.000 1.159 205 H CB 2.284 32.023 29.762 -0.038 0.000 1.757 205 H HN 0.849 nan 8.280 nan 0.000 0.546 206 S N 1.234 116.965 115.700 0.052 0.000 2.411 206 S HA 0.323 4.792 4.470 -0.002 0.000 0.294 206 S C 1.126 175.714 174.600 -0.020 0.000 1.115 206 S CA -0.108 58.086 58.200 -0.009 0.000 1.071 206 S CB 0.400 63.538 63.200 -0.103 0.000 0.967 206 S HN 0.731 nan 8.310 nan 0.000 0.488 207 A N 4.653 127.467 122.820 -0.011 0.000 2.121 207 A HA 0.024 4.343 4.320 -0.002 0.000 0.218 207 A C 2.061 179.600 177.584 -0.075 0.000 1.154 207 A CA 1.740 53.751 52.037 -0.044 0.000 0.679 207 A CB -1.054 17.923 19.000 -0.037 0.000 0.795 207 A HN 0.819 nan 8.150 nan 0.000 0.458 208 T N 0.577 115.078 114.554 -0.090 0.000 2.684 208 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 208 T C 1.923 176.505 174.700 -0.198 0.000 1.036 208 T CA 1.695 63.724 62.100 -0.118 0.000 1.148 208 T CB -0.143 68.660 68.868 -0.108 0.000 0.863 208 T HN 0.535 nan 8.240 nan 0.000 0.436 209 K N -0.009 120.220 120.400 -0.286 0.000 2.007 209 K HA -0.013 4.306 4.320 -0.002 0.000 0.206 209 K C 1.707 177.872 176.600 -0.725 0.000 1.047 209 K CA 1.532 57.491 56.287 -0.548 0.000 0.937 209 K CB -0.235 31.843 32.500 -0.705 0.000 0.718 209 K HN 0.484 nan 8.250 nan 0.000 0.438 210 Y N -0.671 119.555 120.300 -0.123 0.000 2.652 210 Y HA 0.236 4.785 4.550 -0.002 0.000 0.274 210 Y C 2.095 177.940 175.900 -0.091 0.000 1.148 210 Y CA -0.413 57.636 58.100 -0.086 0.000 1.219 210 Y CB 0.066 38.483 38.460 -0.071 0.000 1.337 210 Y HN -0.180 nan 8.280 nan 0.000 0.490 211 I N 0.491 121.072 120.570 0.018 0.000 2.202 211 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 211 I C 0.793 176.875 176.117 -0.059 0.000 1.091 211 I CA 0.892 62.162 61.300 -0.050 0.000 1.368 211 I CB -0.321 37.607 38.000 -0.119 0.000 1.058 211 I HN 0.143 nan 8.210 nan 0.000 0.410 212 N N 1.307 119.968 118.700 -0.066 0.000 2.492 212 N HA 0.041 4.779 4.740 -0.002 0.000 0.260 212 N C 0.872 176.353 175.510 -0.049 0.000 1.215 212 N CA 0.504 53.514 53.050 -0.066 0.000 0.923 212 N CB 1.310 39.762 38.487 -0.058 0.000 1.092 212 N HN 0.153 nan 8.380 nan 0.000 0.448 213 G N 0.654 109.430 108.800 -0.040 0.000 2.920 213 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.208 213 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.208 213 G C 0.237 175.174 174.900 0.061 0.000 1.159 213 G CA 0.631 45.725 45.100 -0.009 0.000 0.784 213 G HN 0.750 nan 8.290 nan 0.000 0.535 214 H N -1.601 117.423 119.070 -0.076 0.000 3.393 214 H HA 0.442 4.997 4.556 -0.002 0.000 0.302 214 H C 0.688 175.976 175.328 -0.066 0.000 1.650 214 H CA 0.252 56.264 56.048 -0.061 0.000 1.208 214 H CB 1.071 30.803 29.762 -0.050 0.000 1.770 214 H HN -0.066 nan 8.280 nan 0.000 0.662 215 T N -1.773 112.496 114.554 -0.475 0.000 3.182 215 T HA 0.110 4.458 4.350 -0.002 0.000 0.277 215 T C 0.027 174.695 174.700 -0.054 0.000 1.013 215 T CA 0.160 62.104 62.100 -0.261 0.000 0.900 215 T CB -0.136 68.533 68.868 -0.331 0.000 1.098 215 T HN 0.570 nan 8.240 nan 0.000 0.543 216 D N 0.654 121.135 120.400 0.136 0.000 2.363 216 D HA 0.166 4.804 4.640 -0.002 0.000 0.214 216 D C 0.122 176.482 176.300 0.100 0.000 1.093 216 D CA -0.263 53.837 54.000 0.166 0.000 0.837 216 D CB 0.187 41.153 40.800 0.277 0.000 0.948 216 D HN 0.319 nan 8.370 nan 0.000 0.507 217 V N 0.711 120.661 119.914 0.059 0.000 2.680 217 V HA 0.382 4.501 4.120 -0.002 0.000 0.309 217 V C -0.349 175.757 176.094 0.021 0.000 1.052 217 V CA -0.977 61.350 62.300 0.046 0.000 0.908 217 V CB 2.511 34.351 31.823 0.028 0.000 1.001 217 V HN -0.040 nan 8.190 nan 0.000 0.431 218 V N 3.089 123.022 119.914 0.032 0.000 2.384 218 V HA 0.971 5.090 4.120 -0.002 0.000 0.287 218 V C 0.114 176.226 176.094 0.030 0.000 1.020 218 V CA -0.252 62.062 62.300 0.025 0.000 0.850 218 V CB 1.026 32.869 31.823 0.034 0.000 0.987 218 V HN 1.135 nan 8.190 nan 0.000 0.436 219 A N 3.386 126.219 122.820 0.021 0.000 2.597 219 A HA 0.959 5.278 4.320 -0.002 0.000 0.292 219 A C -0.370 177.231 177.584 0.028 0.000 1.057 219 A CA -0.023 52.030 52.037 0.026 0.000 0.674 219 A CB 1.698 20.709 19.000 0.017 0.000 1.278 219 A HN 1.321 nan 8.150 nan 0.000 0.416 220 G N -0.683 108.143 108.800 0.043 0.000 2.658 220 G HA2 0.723 4.681 3.960 -0.002 0.000 0.292 220 G HA3 0.723 4.681 3.960 -0.002 0.000 0.292 220 G C -1.584 173.357 174.900 0.068 0.000 1.320 220 G CA -0.716 44.421 45.100 0.062 0.000 0.933 220 G HN 0.906 nan 8.290 nan 0.000 0.476 221 L N -0.209 121.074 121.223 0.101 0.000 2.445 221 L HA 0.600 4.939 4.340 -0.002 0.000 0.262 221 L C -0.863 176.084 176.870 0.128 0.000 0.974 221 L CA -1.038 53.862 54.840 0.101 0.000 0.822 221 L CB 2.639 44.746 42.059 0.081 0.000 1.339 221 L HN 0.297 nan 8.230 nan 0.000 0.409 222 V N 0.910 120.885 119.914 0.102 0.000 2.487 222 V HA 0.487 4.605 4.120 -0.002 0.000 0.298 222 V C -0.661 175.483 176.094 0.083 0.000 1.028 222 V CA -0.532 61.827 62.300 0.097 0.000 0.860 222 V CB 1.771 33.656 31.823 0.103 0.000 0.991 222 V HN 0.827 nan 8.190 nan 0.000 0.427 223 C N 3.581 122.924 119.300 0.071 0.000 2.408 223 C HA 0.923 5.382 4.460 -0.002 0.000 0.321 223 C C 0.488 175.497 174.990 0.031 0.000 1.245 223 C CA -0.230 58.818 59.018 0.051 0.000 1.523 223 C CB 1.036 28.806 27.740 0.051 0.000 2.178 223 C HN 0.991 nan 8.230 nan 0.000 0.488 224 S N 0.957 116.676 115.700 0.031 0.000 2.694 224 S HA 0.486 4.954 4.470 -0.002 0.000 0.273 224 S C -1.281 173.331 174.600 0.020 0.000 1.180 224 S CA -0.769 57.441 58.200 0.016 0.000 0.864 224 S CB 0.773 63.981 63.200 0.014 0.000 1.198 224 S HN 0.782 nan 8.310 nan 0.000 0.499 225 R N 0.676 121.182 120.500 0.009 0.000 2.734 225 R HA 0.365 4.704 4.340 -0.002 0.000 0.266 225 R C 1.481 177.800 176.300 0.031 0.000 1.044 225 R CA 0.477 56.586 56.100 0.015 0.000 1.128 225 R CB -0.018 30.283 30.300 0.002 0.000 1.010 225 R HN 0.678 nan 8.270 nan 0.000 0.461 226 A N 2.362 125.201 122.820 0.032 0.000 1.917 226 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 226 A C 1.708 179.322 177.584 0.051 0.000 1.182 226 A CA 2.094 54.154 52.037 0.039 0.000 0.633 226 A CB -0.545 18.474 19.000 0.031 0.000 0.819 226 A HN 0.933 nan 8.150 nan 0.000 0.448 227 D N 0.178 120.608 120.400 0.049 0.000 2.144 227 D HA -0.137 4.502 4.640 -0.002 0.000 0.200 227 D C 1.753 178.119 176.300 0.110 0.000 0.978 227 D CA 1.351 55.390 54.000 0.065 0.000 0.833 227 D CB -0.697 40.134 40.800 0.052 0.000 0.961 227 D HN 0.512 nan 8.370 nan 0.000 0.470 228 I N 0.336 120.970 120.570 0.108 0.000 2.142 228 I HA -0.224 3.944 4.170 -0.002 0.000 0.240 228 I C 2.361 178.621 176.117 0.237 0.000 1.078 228 I CA 0.636 62.055 61.300 0.199 0.000 1.343 228 I CB -0.148 37.875 38.000 0.039 0.000 1.046 228 I HN -0.041 nan 8.210 nan 0.000 0.405 229 I N 1.116 121.769 120.570 0.138 0.000 2.361 229 I HA -0.261 3.907 4.170 -0.002 0.000 0.251 229 I C 2.857 179.031 176.117 0.095 0.000 1.133 229 I CA 1.533 62.902 61.300 0.115 0.000 1.413 229 I CB -1.662 36.384 38.000 0.077 0.000 1.073 229 I HN 0.188 nan 8.210 nan 0.000 0.424 230 A N 0.939 123.810 122.820 0.085 0.000 1.892 230 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 230 A C 2.396 180.013 177.584 0.054 0.000 1.188 230 A CA 1.845 53.919 52.037 0.062 0.000 0.631 230 A CB -0.516 18.517 19.000 0.056 0.000 0.822 230 A HN 0.385 nan 8.150 nan 0.000 0.447 231 K N -0.668 119.779 120.400 0.079 0.000 2.103 231 K HA 0.000 4.319 4.320 -0.002 0.000 0.204 231 K C 1.894 178.468 176.600 -0.044 0.000 1.052 231 K CA 1.141 57.433 56.287 0.008 0.000 0.945 231 K CB -0.325 32.180 32.500 0.009 0.000 0.722 231 K HN 0.306 nan 8.250 nan 0.000 0.443 232 V N 2.155 122.093 119.914 0.041 0.000 2.332 232 V HA -0.293 3.825 4.120 -0.002 0.000 0.248 232 V C 2.115 178.223 176.094 0.024 0.000 1.055 232 V CA 1.807 64.132 62.300 0.042 0.000 1.038 232 V CB -0.377 31.528 31.823 0.136 0.000 0.651 232 V HN 0.305 nan 8.190 nan 0.000 0.450 233 K N 0.572 120.991 120.400 0.033 0.000 2.007 233 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 233 K C 2.415 179.017 176.600 0.004 0.000 1.047 233 K CA 1.745 58.046 56.287 0.023 0.000 0.937 233 K CB -0.368 32.150 32.500 0.029 0.000 0.718 233 K HN 0.616 nan 8.250 nan 0.000 0.438 234 S N 0.577 116.275 115.700 -0.004 0.000 2.436 234 S HA -0.081 4.388 4.470 -0.002 0.000 0.228 234 S C 1.849 176.429 174.600 -0.033 0.000 1.014 234 S CA 0.668 58.859 58.200 -0.014 0.000 0.950 234 S CB 0.017 63.212 63.200 -0.009 0.000 0.784 234 S HN 0.269 nan 8.310 nan 0.000 0.504 235 Q N 0.591 120.359 119.800 -0.053 0.000 2.525 235 Q HA 0.276 4.615 4.340 -0.002 0.000 0.203 235 Q C 2.519 178.477 176.000 -0.071 0.000 0.947 235 Q CA 0.547 56.303 55.803 -0.078 0.000 0.881 235 Q CB -0.749 27.917 28.738 -0.121 0.000 1.049 235 Q HN 0.573 nan 8.270 nan 0.000 0.600 236 G N 1.476 110.234 108.800 -0.069 0.000 2.476 236 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 236 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 236 G C 1.405 176.305 174.900 -0.000 0.000 1.164 236 G CA 0.959 46.045 45.100 -0.023 0.000 0.768 236 G HN 0.152 nan 8.290 nan 0.000 0.560 237 I N -0.289 120.283 120.570 0.003 0.000 2.364 237 I HA 0.031 4.199 4.170 -0.002 0.000 0.241 237 I C 2.761 178.872 176.117 -0.010 0.000 1.082 237 I CA 0.798 62.103 61.300 0.009 0.000 1.401 237 I CB -0.112 37.901 38.000 0.022 0.000 1.126 237 I HN 0.019 nan 8.210 nan 0.000 0.429 238 K N 0.498 120.889 120.400 -0.016 0.000 2.097 238 K HA -0.142 4.176 4.320 -0.002 0.000 0.205 238 K C 1.321 177.899 176.600 -0.037 0.000 1.050 238 K CA 1.437 57.711 56.287 -0.021 0.000 0.938 238 K CB 0.001 32.490 32.500 -0.018 0.000 0.718 238 K HN 0.286 nan 8.250 nan 0.000 0.442 239 D N -0.084 120.285 120.400 -0.051 0.000 2.490 239 D HA 0.068 4.707 4.640 -0.002 0.000 0.244 239 D C 1.948 178.187 176.300 -0.100 0.000 0.979 239 D CA 0.635 54.592 54.000 -0.071 0.000 0.924 239 D CB 0.052 40.807 40.800 -0.076 0.000 1.075 239 D HN 0.041 nan 8.370 nan 0.000 0.488 240 I N 0.837 121.341 120.570 -0.110 0.000 2.296 240 I HA -0.136 4.032 4.170 -0.002 0.000 0.242 240 I C 2.349 178.356 176.117 -0.184 0.000 1.087 240 I CA 1.530 62.723 61.300 -0.178 0.000 1.393 240 I CB -0.064 37.836 38.000 -0.166 0.000 1.093 240 I HN 0.057 nan 8.210 nan 0.000 0.421 241 T N -2.741 111.756 114.554 -0.096 0.000 3.034 241 T HA 0.230 4.579 4.350 -0.002 0.000 0.248 241 T C 1.700 176.378 174.700 -0.036 0.000 1.040 241 T CA 0.507 62.573 62.100 -0.058 0.000 1.107 241 T CB 0.251 69.131 68.868 0.021 0.000 0.932 241 T HN 0.443 nan 8.240 nan 0.000 0.474 242 G N 1.924 110.707 108.800 -0.029 0.000 2.233 242 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.270 242 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.270 242 G C 0.435 175.339 174.900 0.006 0.000 1.011 242 G CA 0.106 45.197 45.100 -0.014 0.000 0.762 242 G HN 1.321 nan 8.290 nan 0.000 0.511 243 A N 0.242 123.074 122.820 0.019 0.000 3.063 243 A HA 0.642 4.961 4.320 -0.002 0.000 0.263 243 A C 0.834 178.440 177.584 0.037 0.000 1.736 243 A CA -0.187 51.871 52.037 0.035 0.000 1.408 243 A CB -0.295 18.737 19.000 0.053 0.000 1.108 243 A HN 0.608 nan 8.150 nan 0.000 0.621 244 I N 0.925 121.513 120.570 0.030 0.000 2.474 244 I HA 0.172 4.341 4.170 -0.002 0.000 0.287 244 I C 0.584 176.724 176.117 0.039 0.000 1.048 244 I CA -0.231 61.088 61.300 0.031 0.000 1.383 244 I CB 1.136 39.151 38.000 0.024 0.000 1.412 244 I HN 0.444 nan 8.210 nan 0.000 0.531 245 I N 4.649 125.244 120.570 0.043 0.000 2.634 245 I HA 0.014 4.183 4.170 -0.002 0.000 0.284 245 I C 0.863 177.014 176.117 0.056 0.000 1.124 245 I CA 0.332 61.662 61.300 0.049 0.000 1.417 245 I CB 1.068 39.096 38.000 0.048 0.000 1.396 245 I HN 0.639 nan 8.210 nan 0.000 0.571 246 S N 8.584 124.325 115.700 0.069 0.000 2.531 246 S HA 0.245 4.714 4.470 -0.002 0.000 0.279 246 S C -1.235 173.430 174.600 0.108 0.000 1.305 246 S CA -1.159 57.094 58.200 0.089 0.000 1.058 246 S CB 0.951 64.217 63.200 0.111 0.000 0.899 246 S HN 0.527 nan 8.310 nan 0.000 0.493 247 P HA -0.154 nan 4.420 nan 0.000 0.219 247 P C 1.006 178.412 177.300 0.176 0.000 1.146 247 P CA 1.403 64.570 63.100 0.111 0.000 0.808 247 P CB -0.097 31.648 31.700 0.076 0.000 0.779 248 H N 0.302 119.444 119.070 0.121 0.000 2.363 248 H HA -0.082 4.473 4.556 -0.002 0.000 0.301 248 H C 1.521 176.991 175.328 0.237 0.000 1.074 248 H CA 1.971 58.143 56.048 0.206 0.000 1.354 248 H CB -0.345 29.506 29.762 0.148 0.000 1.397 248 H HN -0.087 nan 8.280 nan 0.000 0.516 249 D N 0.158 120.675 120.400 0.196 0.000 2.117 249 D HA -0.110 4.528 4.640 -0.002 0.000 0.197 249 D C 2.222 178.541 176.300 0.031 0.000 0.987 249 D CA 1.364 55.419 54.000 0.092 0.000 0.829 249 D CB -0.623 40.239 40.800 0.103 0.000 0.961 249 D HN 0.539 nan 8.370 nan 0.000 0.460 250 A N 0.194 123.057 122.820 0.071 0.000 1.908 250 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 250 A C 2.129 179.752 177.584 0.066 0.000 1.181 250 A CA 1.620 53.692 52.037 0.058 0.000 0.627 250 A CB -1.254 17.792 19.000 0.077 0.000 0.818 250 A HN 0.460 nan 8.150 nan 0.000 0.445 251 W N 0.661 121.905 121.300 -0.094 0.000 2.355 251 W HA -0.139 4.520 4.660 -0.002 0.000 0.309 251 W C 1.720 178.159 176.519 -0.133 0.000 1.206 251 W CA 1.770 59.048 57.345 -0.113 0.000 1.284 251 W CB -0.580 28.797 29.460 -0.138 0.000 1.145 251 W HN 0.231 nan 8.180 nan 0.000 0.502 252 L N 0.440 121.375 121.223 -0.481 0.000 2.042 252 L HA -0.290 4.048 4.340 -0.002 0.000 0.210 252 L C 2.439 179.093 176.870 -0.361 0.000 1.076 252 L CA 1.146 55.617 54.840 -0.615 0.000 0.749 252 L CB -0.945 40.872 42.059 -0.405 0.000 0.893 252 L HN 0.037 nan 8.230 nan 0.000 0.432 253 I N -0.474 119.974 120.570 -0.204 0.000 2.226 253 I HA -0.235 3.933 4.170 -0.002 0.000 0.245 253 I C 2.556 178.586 176.117 -0.144 0.000 1.100 253 I CA 1.582 62.800 61.300 -0.138 0.000 1.374 253 I CB -1.595 36.358 38.000 -0.078 0.000 1.057 253 I HN 0.250 nan 8.210 nan 0.000 0.413 254 T N 1.241 115.712 114.554 -0.139 0.000 2.720 254 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 254 T C 2.037 176.646 174.700 -0.152 0.000 1.037 254 T CA 1.219 63.255 62.100 -0.108 0.000 1.144 254 T CB -0.086 68.757 68.868 -0.041 0.000 0.864 254 T HN 0.176 nan 8.240 nan 0.000 0.444 255 R N 0.781 121.117 120.500 -0.273 0.000 2.092 255 R HA 0.092 4.431 4.340 -0.002 0.000 0.231 255 R C 2.810 178.996 176.300 -0.190 0.000 1.119 255 R CA 1.166 57.103 56.100 -0.270 0.000 0.970 255 R CB -1.436 28.586 30.300 -0.463 0.000 0.864 255 R HN 0.500 nan 8.270 nan 0.000 0.440 256 G N 0.864 109.552 108.800 -0.187 0.000 2.475 256 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.220 256 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.220 256 G C 1.434 176.281 174.900 -0.089 0.000 1.125 256 G CA 1.633 46.659 45.100 -0.124 0.000 0.755 256 G HN 0.489 nan 8.290 nan 0.000 0.565 257 T N -0.364 114.136 114.554 -0.091 0.000 2.929 257 T HA 0.041 4.390 4.350 -0.002 0.000 0.271 257 T C 2.305 176.971 174.700 -0.057 0.000 1.085 257 T CA 0.878 62.935 62.100 -0.072 0.000 1.125 257 T CB -0.235 68.591 68.868 -0.070 0.000 0.874 257 T HN 0.230 nan 8.240 nan 0.000 0.494 258 L N 1.707 122.894 121.223 -0.060 0.000 2.376 258 L HA 0.069 4.407 4.340 -0.002 0.000 0.219 258 L C 2.638 179.487 176.870 -0.036 0.000 1.133 258 L CA 1.380 56.193 54.840 -0.045 0.000 0.816 258 L CB -0.557 41.472 42.059 -0.049 0.000 0.933 258 L HN 0.545 nan 8.230 nan 0.000 0.449 259 T N -4.614 109.918 114.554 -0.038 0.000 3.040 259 T HA 0.102 4.451 4.350 -0.002 0.000 0.266 259 T C 1.385 176.078 174.700 -0.012 0.000 1.005 259 T CA -0.286 61.801 62.100 -0.022 0.000 0.906 259 T CB 0.205 69.059 68.868 -0.022 0.000 1.082 259 T HN 0.059 nan 8.240 nan 0.000 0.531 260 L N 2.425 123.636 121.223 -0.021 0.000 2.017 260 L HA 0.050 4.389 4.340 -0.002 0.000 0.208 260 L C 1.993 178.858 176.870 -0.007 0.000 1.073 260 L CA 2.320 57.153 54.840 -0.011 0.000 0.745 260 L CB -0.887 41.151 42.059 -0.034 0.000 0.894 260 L HN 0.315 nan 8.230 nan 0.000 0.432 261 D N -1.047 119.342 120.400 -0.017 0.000 2.116 261 D HA -0.317 4.322 4.640 -0.002 0.000 0.193 261 D C 2.299 178.596 176.300 -0.004 0.000 0.998 261 D CA 2.227 56.218 54.000 -0.016 0.000 0.836 261 D CB -0.188 40.602 40.800 -0.017 0.000 0.951 261 D HN 0.470 nan 8.370 nan 0.000 0.449 262 M N -0.131 119.469 119.600 0.001 0.000 2.065 262 M HA -0.198 4.281 4.480 -0.002 0.000 0.259 262 M C 2.221 178.535 176.300 0.023 0.000 1.069 262 M CA 1.557 56.862 55.300 0.009 0.000 1.110 262 M CB -0.062 32.542 32.600 0.006 0.000 1.328 262 M HN -0.020 nan 8.290 nan 0.000 0.405 263 R N -0.682 119.837 120.500 0.033 0.000 2.075 263 R HA -0.080 4.259 4.340 -0.002 0.000 0.232 263 R C 2.111 178.464 176.300 0.088 0.000 1.126 263 R CA 1.452 57.589 56.100 0.063 0.000 0.963 263 R CB -0.408 29.936 30.300 0.074 0.000 0.858 263 R HN 0.321 nan 8.270 nan 0.000 0.435 264 V N 1.420 121.369 119.914 0.059 0.000 2.358 264 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 264 V C 2.056 178.152 176.094 0.004 0.000 1.047 264 V CA 1.730 64.035 62.300 0.009 0.000 1.035 264 V CB -0.289 31.491 31.823 -0.072 0.000 0.658 264 V HN 0.303 nan 8.190 nan 0.000 0.452 265 K N -0.244 120.160 120.400 0.006 0.000 2.062 265 K HA -0.162 4.157 4.320 -0.002 0.000 0.205 265 K C 2.371 178.991 176.600 0.033 0.000 1.051 265 K CA 1.254 57.548 56.287 0.011 0.000 0.941 265 K CB -0.207 32.294 32.500 0.002 0.000 0.719 265 K HN 0.151 nan 8.250 nan 0.000 0.440 266 R N 1.421 121.943 120.500 0.037 0.000 2.081 266 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 266 R C 2.050 178.385 176.300 0.058 0.000 1.131 266 R CA 1.674 57.800 56.100 0.042 0.000 0.960 266 R CB -0.608 29.713 30.300 0.036 0.000 0.856 266 R HN 0.212 nan 8.270 nan 0.000 0.436 267 A N 0.174 123.041 122.820 0.079 0.000 1.902 267 A HA -0.076 4.242 4.320 -0.002 0.000 0.217 267 A C 2.371 180.020 177.584 0.108 0.000 1.181 267 A CA 1.848 53.949 52.037 0.107 0.000 0.623 267 A CB -1.097 18.007 19.000 0.173 0.000 0.818 267 A HN 0.494 nan 8.150 nan 0.000 0.443 268 A N -0.540 122.342 122.820 0.104 0.000 1.898 268 A HA -0.153 4.165 4.320 -0.002 0.000 0.216 268 A C 1.934 179.607 177.584 0.148 0.000 1.181 268 A CA 1.727 53.852 52.037 0.146 0.000 0.620 268 A CB -0.528 18.537 19.000 0.108 0.000 0.819 268 A HN 0.621 nan 8.150 nan 0.000 0.442 269 E N -0.106 120.153 120.200 0.098 0.000 2.058 269 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 269 E C 1.892 178.528 176.600 0.060 0.000 0.997 269 E CA 1.397 57.848 56.400 0.084 0.000 0.801 269 E CB -0.142 29.592 29.700 0.057 0.000 0.746 269 E HN 0.558 nan 8.360 nan 0.000 0.450 270 N N 0.307 119.033 118.700 0.044 0.000 2.104 270 N HA -0.166 4.572 4.740 -0.002 0.000 0.190 270 N C 1.568 177.069 175.510 -0.015 0.000 1.024 270 N CA 1.371 54.431 53.050 0.016 0.000 0.853 270 N CB -0.460 38.039 38.487 0.021 0.000 1.008 270 N HN 0.172 nan 8.380 nan 0.000 0.424 271 A N 0.630 123.443 122.820 -0.013 0.000 1.902 271 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 271 A C 2.219 179.583 177.584 -0.366 0.000 1.181 271 A CA 1.636 53.578 52.037 -0.159 0.000 0.623 271 A CB -0.691 18.267 19.000 -0.070 0.000 0.818 271 A HN 0.265 nan 8.150 nan 0.000 0.443 272 Q N 0.175 119.908 119.800 -0.111 0.000 2.077 272 Q HA -0.199 4.139 4.340 -0.002 0.000 0.206 272 Q C 1.951 177.908 176.000 -0.070 0.000 0.989 272 Q CA 2.169 57.962 55.803 -0.017 0.000 0.853 272 Q CB -0.166 28.686 28.738 0.190 0.000 0.907 272 Q HN 0.531 nan 8.270 nan 0.000 0.418 273 K N -0.613 119.768 120.400 -0.032 0.000 2.025 273 K HA -0.057 4.262 4.320 -0.002 0.000 0.207 273 K C 2.148 178.748 176.600 0.001 0.000 1.049 273 K CA 1.321 57.603 56.287 -0.007 0.000 0.933 273 K CB -0.641 31.859 32.500 -0.001 0.000 0.714 273 K HN 0.170 nan 8.250 nan 0.000 0.438 274 V N 1.842 121.732 119.914 -0.040 0.000 2.295 274 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 274 V C 2.544 178.636 176.094 -0.003 0.000 1.049 274 V CA 2.012 64.319 62.300 0.012 0.000 1.024 274 V CB -0.876 30.926 31.823 -0.035 0.000 0.648 274 V HN 0.299 nan 8.190 nan 0.000 0.447 275 A N -0.347 122.357 122.820 -0.192 0.000 1.908 275 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 275 A C 2.175 179.711 177.584 -0.080 0.000 1.181 275 A CA 2.100 54.007 52.037 -0.217 0.000 0.627 275 A CB -0.508 18.206 19.000 -0.476 0.000 0.818 275 A HN 0.645 nan 8.150 nan 0.000 0.445 276 E N -1.388 118.787 120.200 -0.041 0.000 2.106 276 E HA -0.149 4.199 4.350 -0.002 0.000 0.192 276 E C 1.742 178.381 176.600 0.065 0.000 0.984 276 E CA 1.248 57.656 56.400 0.013 0.000 0.806 276 E CB -0.286 29.421 29.700 0.012 0.000 0.750 276 E HN 0.768 nan 8.360 nan 0.000 0.458 277 F N 1.495 121.420 119.950 -0.043 0.000 2.102 277 F HA -0.169 4.356 4.527 -0.002 0.000 0.298 277 F C 1.790 177.567 175.800 -0.038 0.000 1.105 277 F CA 1.304 59.285 58.000 -0.033 0.000 1.239 277 F CB -0.230 38.740 39.000 -0.049 0.000 0.991 277 F HN -0.105 nan 8.300 nan 0.000 0.474 278 L N -0.343 120.579 121.223 -0.502 0.000 2.093 278 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 278 L C 2.554 179.194 176.870 -0.385 0.000 1.085 278 L CA 1.637 56.072 54.840 -0.674 0.000 0.755 278 L CB -1.108 40.620 42.059 -0.552 0.000 0.904 278 L HN 0.245 nan 8.230 nan 0.000 0.435 279 H N 0.428 119.327 119.070 -0.284 0.000 2.422 279 H HA -0.171 4.384 4.556 -0.002 0.000 0.298 279 H C 1.939 177.162 175.328 -0.174 0.000 1.098 279 H CA 1.743 57.678 56.048 -0.187 0.000 1.315 279 H CB 0.219 29.905 29.762 -0.127 0.000 1.382 279 H HN 0.352 nan 8.280 nan 0.000 0.523 280 E N -1.286 118.803 120.200 -0.185 0.000 2.452 280 E HA -0.018 4.330 4.350 -0.002 0.000 0.197 280 E C -0.118 176.342 176.600 -0.233 0.000 1.022 280 E CA -0.112 56.170 56.400 -0.196 0.000 0.890 280 E CB 0.265 29.914 29.700 -0.085 0.000 0.918 280 E HN 0.516 nan 8.360 nan 0.000 0.496 281 H N 1.349 120.168 119.070 -0.418 0.000 2.722 281 H HA 0.041 4.595 4.556 -0.002 0.000 0.328 281 H C 1.142 176.318 175.328 -0.254 0.000 1.067 281 H CA -0.190 55.626 56.048 -0.386 0.000 1.447 281 H CB 0.706 30.094 29.762 -0.624 0.000 1.469 281 H HN -0.207 nan 8.280 nan 0.000 0.544 282 K N 3.749 123.963 120.400 -0.310 0.000 2.103 282 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 282 K C 1.846 178.462 176.600 0.028 0.000 1.048 282 K CA 1.201 57.407 56.287 -0.136 0.000 0.930 282 K CB -0.359 32.038 32.500 -0.171 0.000 0.716 282 K HN 0.670 nan 8.250 nan 0.000 0.444 283 A N 1.246 124.223 122.820 0.262 0.000 2.119 283 A HA 0.029 4.347 4.320 -0.002 0.000 0.217 283 A C 1.012 178.658 177.584 0.103 0.000 1.153 283 A CA 0.234 52.382 52.037 0.185 0.000 0.692 283 A CB 0.037 19.165 19.000 0.213 0.000 0.799 283 A HN 0.027 nan 8.150 nan 0.000 0.458 284 V N 1.603 121.551 119.914 0.057 0.000 2.465 284 V HA 0.184 4.303 4.120 -0.002 0.000 0.279 284 V C 0.541 176.634 176.094 -0.002 0.000 1.045 284 V CA -0.673 61.630 62.300 0.005 0.000 0.938 284 V CB 1.318 33.018 31.823 -0.204 0.000 0.986 284 V HN 0.343 nan 8.190 nan 0.000 0.467 285 K N 2.995 123.426 120.400 0.052 0.000 2.849 285 K HA 0.244 4.562 4.320 -0.002 0.000 0.175 285 K C 0.415 176.989 176.600 -0.043 0.000 1.113 285 K CA -0.176 56.113 56.287 0.004 0.000 1.286 285 K CB -0.118 32.404 32.500 0.036 0.000 1.776 285 K HN 0.411 nan 8.250 nan 0.000 0.472 286 K N 1.865 122.231 120.400 -0.057 0.000 2.276 286 K HA 0.197 4.516 4.320 -0.002 0.000 0.283 286 K C -1.003 175.408 176.600 -0.315 0.000 1.044 286 K CA -0.111 56.049 56.287 -0.212 0.000 0.944 286 K CB 0.780 33.113 32.500 -0.279 0.000 1.012 286 K HN 0.040 nan 8.250 nan 0.000 0.472 287 V N 6.057 125.819 119.914 -0.254 0.000 2.427 287 V HA 0.311 4.430 4.120 -0.002 0.000 0.286 287 V C -0.898 175.055 176.094 -0.236 0.000 1.034 287 V CA -0.665 61.557 62.300 -0.131 0.000 0.893 287 V CB 0.731 32.575 31.823 0.035 0.000 0.982 287 V HN 0.617 nan 8.190 nan 0.000 0.452 288 Y N 5.133 125.593 120.300 0.267 0.000 2.491 288 Y HA 0.610 5.159 4.550 -0.002 0.000 0.334 288 Y C -0.562 175.491 175.900 0.256 0.000 0.969 288 Y CA -0.526 57.763 58.100 0.313 0.000 1.241 288 Y CB 0.838 39.448 38.460 0.250 0.000 1.105 288 Y HN 0.638 nan 8.280 nan 0.000 0.503 289 Y N 5.371 125.685 120.300 0.023 0.000 2.358 289 Y HA 0.364 4.913 4.550 -0.002 0.000 0.324 289 Y C -2.520 173.058 175.900 -0.536 0.000 1.123 289 Y CA -3.074 54.906 58.100 -0.200 0.000 1.067 289 Y CB 2.366 40.782 38.460 -0.074 0.000 1.230 289 Y HN 0.221 nan 8.280 nan 0.000 0.429 290 P HA -0.087 nan 4.420 nan 0.000 0.218 290 P C 1.317 178.161 177.300 -0.759 0.000 1.146 290 P CA 2.251 64.853 63.100 -0.830 0.000 0.813 290 P CB 0.290 31.754 31.700 -0.394 0.000 0.778 291 G N -1.235 106.821 108.800 -1.240 0.000 2.650 291 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.214 291 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.214 291 G C 0.395 174.914 174.900 -0.634 0.000 1.136 291 G CA -0.046 44.234 45.100 -1.365 0.000 0.789 291 G HN 0.223 nan 8.290 nan 0.000 0.536 292 L N 0.718 121.712 121.223 -0.382 0.000 2.319 292 L HA 0.216 4.554 4.340 -0.002 0.000 0.280 292 L C -1.336 175.180 176.870 -0.590 0.000 1.099 292 L CA -1.796 52.809 54.840 -0.393 0.000 0.828 292 L CB 1.852 43.763 42.059 -0.246 0.000 1.150 292 L HN -0.080 nan 8.230 nan 0.000 0.442 293 P HA -0.142 nan 4.420 nan 0.000 0.221 293 P C 0.548 177.698 177.300 -0.250 0.000 1.145 293 P CA 0.984 63.703 63.100 -0.635 0.000 0.795 293 P CB 0.223 31.681 31.700 -0.404 0.000 0.775 294 D N -2.867 117.414 120.400 -0.198 0.000 2.347 294 D HA -0.070 4.569 4.640 -0.002 0.000 0.215 294 D C 0.515 176.812 176.300 -0.005 0.000 0.976 294 D CA 0.598 54.554 54.000 -0.072 0.000 0.884 294 D CB -0.789 39.989 40.800 -0.037 0.000 0.915 294 D HN 0.292 nan 8.370 nan 0.000 0.526 295 H N 0.245 119.263 119.070 -0.088 0.000 2.767 295 H HA 0.096 4.651 4.556 -0.002 0.000 0.316 295 H C -1.477 173.871 175.328 0.033 0.000 1.059 295 H CA -1.329 54.714 56.048 -0.008 0.000 1.461 295 H CB 1.451 31.203 29.762 -0.017 0.000 1.475 295 H HN -0.172 nan 8.280 nan 0.000 0.531 296 P HA -0.110 nan 4.420 nan 0.000 0.216 296 P C 1.147 178.468 177.300 0.035 0.000 1.150 296 P CA 1.716 64.779 63.100 -0.061 0.000 0.843 296 P CB 0.202 31.832 31.700 -0.116 0.000 0.787 297 G N -1.819 107.039 108.800 0.097 0.000 3.124 297 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.212 297 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.212 297 G C 1.201 176.225 174.900 0.206 0.000 1.181 297 G CA 0.095 45.297 45.100 0.170 0.000 0.803 297 G HN 0.304 nan 8.290 nan 0.000 0.529 298 H N 1.067 120.214 119.070 0.129 0.000 2.319 298 H HA -0.091 4.463 4.556 -0.002 0.000 0.299 298 H C 2.267 177.647 175.328 0.086 0.000 1.092 298 H CA 2.174 58.252 56.048 0.050 0.000 1.302 298 H CB 0.134 29.874 29.762 -0.037 0.000 1.373 298 H HN 0.447 nan 8.280 nan 0.000 0.497 299 E N -0.215 119.968 120.200 -0.028 0.000 2.106 299 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 299 E C 2.361 178.933 176.600 -0.046 0.000 0.984 299 E CA 1.211 57.568 56.400 -0.072 0.000 0.806 299 E CB 0.019 29.730 29.700 0.018 0.000 0.750 299 E HN 0.550 nan 8.360 nan 0.000 0.458 300 I N 1.090 121.659 120.570 -0.001 0.000 2.252 300 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 300 I C 2.529 178.652 176.117 0.010 0.000 1.102 300 I CA 0.893 62.198 61.300 0.008 0.000 1.385 300 I CB -0.284 37.731 38.000 0.024 0.000 1.064 300 I HN 0.090 nan 8.210 nan 0.000 0.414 301 A N 0.546 123.390 122.820 0.040 0.000 1.908 301 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 301 A C 2.386 179.984 177.584 0.022 0.000 1.181 301 A CA 1.775 53.859 52.037 0.079 0.000 0.627 301 A CB -0.559 18.574 19.000 0.220 0.000 0.818 301 A HN 0.316 nan 8.150 nan 0.000 0.445 302 K N 0.324 120.739 120.400 0.025 0.000 2.152 302 K HA -0.212 4.107 4.320 -0.002 0.000 0.206 302 K C 1.976 178.527 176.600 -0.081 0.000 1.048 302 K CA 1.837 58.101 56.287 -0.039 0.000 0.933 302 K CB -0.142 32.306 32.500 -0.086 0.000 0.721 302 K HN 0.718 nan 8.250 nan 0.000 0.447 303 K N -0.096 120.271 120.400 -0.055 0.000 2.361 303 K HA -0.105 4.214 4.320 -0.002 0.000 0.196 303 K C 1.600 178.172 176.600 -0.047 0.000 1.039 303 K CA 0.912 57.173 56.287 -0.044 0.000 1.001 303 K CB 0.134 32.619 32.500 -0.024 0.000 0.795 303 K HN 0.231 nan 8.250 nan 0.000 0.495 304 Q N 0.368 120.136 119.800 -0.053 0.000 2.189 304 Q HA 0.277 4.616 4.340 -0.002 0.000 0.223 304 Q C -0.079 175.873 176.000 -0.079 0.000 0.828 304 Q CA -0.283 55.493 55.803 -0.044 0.000 0.967 304 Q CB 0.398 29.131 28.738 -0.008 0.000 1.139 304 Q HN 0.175 nan 8.270 nan 0.000 0.497 305 M N 1.147 120.655 119.600 -0.152 0.000 2.259 305 M HA 0.391 4.870 4.480 -0.002 0.000 0.304 305 M C -0.057 176.045 176.300 -0.329 0.000 1.019 305 M CA -0.510 54.653 55.300 -0.229 0.000 0.922 305 M CB 2.327 34.757 32.600 -0.283 0.000 1.600 305 M HN -0.073 nan 8.290 nan 0.000 0.433 306 K N 1.950 122.205 120.400 -0.242 0.000 2.148 306 K HA 0.108 4.426 4.320 -0.002 0.000 0.204 306 K C 0.275 176.686 176.600 -0.315 0.000 1.050 306 K CA 1.186 57.339 56.287 -0.224 0.000 0.942 306 K CB 0.246 32.669 32.500 -0.128 0.000 0.724 306 K HN 0.611 nan 8.250 nan 0.000 0.446 307 M N -1.583 117.800 119.600 -0.362 0.000 2.716 307 M HA 0.250 4.729 4.480 -0.002 0.000 0.278 307 M C -0.593 175.430 176.300 -0.461 0.000 1.281 307 M CA -0.660 54.402 55.300 -0.397 0.000 0.814 307 M CB 1.464 33.999 32.600 -0.107 0.000 1.719 307 M HN -0.193 nan 8.290 nan 0.000 0.457 308 F N 0.752 120.696 119.950 -0.011 0.000 2.645 308 F HA 0.434 4.959 4.527 -0.002 0.000 0.300 308 F C 1.274 177.004 175.800 -0.117 0.000 1.115 308 F CA 0.385 58.296 58.000 -0.149 0.000 1.355 308 F CB -0.136 38.652 39.000 -0.352 0.000 1.026 308 F HN 0.816 nan 8.300 nan 0.000 0.536 309 G N 0.725 109.597 108.800 0.120 0.000 2.796 309 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.571 309 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.571 309 G C 0.478 175.557 174.900 0.299 0.000 1.370 309 G CA -0.224 44.953 45.100 0.128 0.000 0.856 309 G HN 0.433 nan 8.290 nan 0.000 0.538 310 S N -1.045 114.811 115.700 0.261 0.000 2.629 310 S HA 0.465 4.934 4.470 -0.002 0.000 0.236 310 S C 0.802 175.585 174.600 0.305 0.000 1.010 310 S CA -0.007 58.369 58.200 0.294 0.000 0.981 310 S CB 0.313 63.681 63.200 0.280 0.000 0.919 310 S HN 0.626 nan 8.310 nan 0.000 0.514 311 M N 2.317 122.108 119.600 0.319 0.000 2.180 311 M HA 0.530 5.009 4.480 -0.002 0.000 0.358 311 M C -0.560 175.906 176.300 0.277 0.000 1.233 311 M CA -0.322 55.108 55.300 0.217 0.000 1.114 311 M CB 0.578 33.199 32.600 0.034 0.000 1.594 311 M HN 0.240 nan 8.290 nan 0.000 0.467 312 I N 1.686 122.387 120.570 0.218 0.000 2.689 312 I HA 0.747 4.916 4.170 -0.002 0.000 0.299 312 I C -0.375 175.898 176.117 0.259 0.000 1.059 312 I CA -0.795 60.667 61.300 0.270 0.000 1.055 312 I CB 2.316 40.424 38.000 0.181 0.000 1.243 312 I HN 0.738 nan 8.210 nan 0.000 0.425 313 A N 4.839 127.858 122.820 0.332 0.000 2.423 313 A HA 0.984 5.302 4.320 -0.002 0.000 0.304 313 A C -1.264 176.650 177.584 0.550 0.000 1.104 313 A CA -0.414 51.808 52.037 0.308 0.000 0.757 313 A CB 1.532 20.628 19.000 0.161 0.000 1.313 313 A HN 0.651 nan 8.150 nan 0.000 0.423 314 F N -0.820 119.295 119.950 0.274 0.000 2.665 314 F HA 0.639 5.165 4.527 -0.002 0.000 0.308 314 F C -1.440 174.482 175.800 0.202 0.000 1.112 314 F CA -1.222 56.903 58.000 0.207 0.000 0.972 314 F CB 1.020 40.057 39.000 0.061 0.000 1.295 314 F HN 0.344 nan 8.300 nan 0.000 0.440 315 D N 2.619 123.205 120.400 0.310 0.000 2.264 315 D HA 0.491 5.130 4.640 -0.002 0.000 0.250 315 D C 0.163 176.591 176.300 0.213 0.000 1.113 315 D CA -0.035 54.081 54.000 0.193 0.000 0.871 315 D CB 2.123 43.038 40.800 0.193 0.000 1.167 315 D HN 0.666 nan 8.370 nan 0.000 0.447 319 G N 0.956 109.775 108.800 0.031 0.000 2.662 319 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.686 319 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.686 319 G C 0.706 175.606 174.900 0.000 0.000 1.271 319 G CA -0.288 44.825 45.100 0.021 0.000 0.816 319 G HN 0.605 nan 8.290 nan 0.000 0.608 320 L N 0.098 121.319 121.223 -0.003 0.000 2.042 320 L HA 0.003 4.341 4.340 -0.002 0.000 0.210 320 L C 2.664 179.435 176.870 -0.165 0.000 1.076 320 L CA 2.832 57.622 54.840 -0.084 0.000 0.749 320 L CB -0.221 41.836 42.059 -0.005 0.000 0.893 320 L HN 0.773 nan 8.230 nan 0.000 0.432 321 E N 0.046 120.196 120.200 -0.082 0.000 2.110 321 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 321 E C 2.140 178.697 176.600 -0.070 0.000 0.988 321 E CA 1.240 57.596 56.400 -0.073 0.000 0.804 321 E CB -0.056 29.622 29.700 -0.036 0.000 0.745 321 E HN 0.424 nan 8.360 nan 0.000 0.458 322 K N 0.081 120.451 120.400 -0.051 0.000 2.057 322 K HA -0.042 4.277 4.320 -0.002 0.000 0.206 322 K C 2.170 178.742 176.600 -0.048 0.000 1.050 322 K CA 1.028 57.298 56.287 -0.028 0.000 0.935 322 K CB -0.164 32.337 32.500 0.002 0.000 0.715 322 K HN 0.115 nan 8.250 nan 0.000 0.439 323 A N 2.136 124.893 122.820 -0.105 0.000 1.883 323 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 323 A C 2.008 179.486 177.584 -0.176 0.000 1.186 323 A CA 1.473 53.416 52.037 -0.157 0.000 0.624 323 A CB -0.274 18.545 19.000 -0.303 0.000 0.822 323 A HN 0.106 nan 8.150 nan 0.000 0.444 324 K N -0.294 119.972 120.400 -0.222 0.000 2.063 324 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 324 K C 2.126 178.679 176.600 -0.078 0.000 1.048 324 K CA 1.721 57.916 56.287 -0.152 0.000 0.928 324 K CB -0.270 32.148 32.500 -0.136 0.000 0.713 324 K HN 0.578 nan 8.250 nan 0.000 0.442 325 K N 0.889 121.255 120.400 -0.057 0.000 2.057 325 K HA -0.103 4.215 4.320 -0.002 0.000 0.207 325 K C 2.094 178.686 176.600 -0.013 0.000 1.049 325 K CA 0.958 57.230 56.287 -0.026 0.000 0.931 325 K CB 0.048 32.541 32.500 -0.011 0.000 0.714 325 K HN -0.132 nan 8.250 nan 0.000 0.440 326 V N 1.911 121.822 119.914 -0.004 0.000 2.255 326 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 326 V C 2.337 178.435 176.094 0.007 0.000 1.051 326 V CA 1.692 64.005 62.300 0.023 0.000 1.018 326 V CB -0.378 31.482 31.823 0.062 0.000 0.641 326 V HN 0.374 nan 8.190 nan 0.000 0.445 327 L N -0.239 120.977 121.223 -0.012 0.000 2.131 327 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 327 L C 2.226 179.064 176.870 -0.054 0.000 1.092 327 L CA 1.469 56.296 54.840 -0.021 0.000 0.759 327 L CB -0.871 41.176 42.059 -0.020 0.000 0.903 327 L HN 0.395 nan 8.230 nan 0.000 0.435 328 D N 0.028 120.395 120.400 -0.055 0.000 2.309 328 D HA -0.122 4.517 4.640 -0.002 0.000 0.212 328 D C 1.386 177.614 176.300 -0.121 0.000 0.968 328 D CA 0.884 54.842 54.000 -0.070 0.000 0.882 328 D CB -0.017 40.758 40.800 -0.041 0.000 0.918 328 D HN 0.351 nan 8.370 nan 0.000 0.503 329 N N -0.314 118.321 118.700 -0.109 0.000 2.204 329 N HA 0.040 4.779 4.740 -0.002 0.000 0.219 329 N C -0.549 174.832 175.510 -0.216 0.000 1.151 329 N CA -0.106 52.865 53.050 -0.132 0.000 0.867 329 N CB 0.842 39.351 38.487 0.037 0.000 1.043 329 N HN 0.038 nan 8.380 nan 0.000 0.516 330 C N 0.747 119.908 119.300 -0.232 0.000 2.435 330 C HA 0.305 4.764 4.460 -0.002 0.000 0.375 330 C C 1.581 176.382 174.990 -0.316 0.000 1.281 330 C CA -0.479 58.452 59.018 -0.146 0.000 1.963 330 C CB -0.004 27.714 27.740 -0.037 0.000 2.490 330 C HN 0.472 nan 8.230 nan 0.000 0.557 331 H N 0.945 120.025 119.070 0.017 0.000 2.247 331 H HA 0.054 4.608 4.556 -0.002 0.000 0.267 331 H C 1.895 177.229 175.328 0.010 0.000 0.952 331 H CA 0.686 56.741 56.048 0.012 0.000 1.250 331 H CB -0.298 29.468 29.762 0.008 0.000 1.441 331 H HN 0.418 nan 8.280 nan 0.000 0.553 332 V N 2.026 122.028 119.914 0.146 0.000 2.358 332 V HA -0.096 4.023 4.120 -0.002 0.000 0.246 332 V C 1.073 177.197 176.094 0.049 0.000 1.047 332 V CA 0.849 63.193 62.300 0.073 0.000 1.035 332 V CB -0.161 31.691 31.823 0.047 0.000 0.658 332 V HN 0.008 nan 8.190 nan 0.000 0.452 333 V N 1.603 121.546 119.914 0.048 0.000 2.427 333 V HA 0.217 4.336 4.120 -0.002 0.000 0.268 333 V C 0.297 176.407 176.094 0.025 0.000 1.046 333 V CA 0.021 62.345 62.300 0.039 0.000 0.970 333 V CB 0.672 32.526 31.823 0.052 0.000 1.001 333 V HN 0.373 nan 8.190 nan 0.000 0.476 334 S N 5.719 121.431 115.700 0.019 0.000 2.578 334 S HA 0.641 5.110 4.470 -0.002 0.000 0.283 334 S C -0.151 174.454 174.600 0.008 0.000 1.195 334 S CA -0.717 57.487 58.200 0.007 0.000 1.050 334 S CB 1.287 64.491 63.200 0.006 0.000 1.012 334 S HN 0.510 nan 8.310 nan 0.000 0.511 335 L N 2.005 123.228 121.223 0.000 0.000 2.456 335 L HA 0.534 4.873 4.340 -0.002 0.000 0.272 335 L C 0.335 177.210 176.870 0.010 0.000 1.189 335 L CA -0.165 54.680 54.840 0.007 0.000 0.846 335 L CB 0.177 42.237 42.059 0.001 0.000 1.111 335 L HN 0.790 nan 8.230 nan 0.000 0.475 336 A N 1.823 124.653 122.820 0.017 0.000 2.566 336 A HA 0.500 4.818 4.320 -0.002 0.000 0.297 336 A C 0.151 177.751 177.584 0.027 0.000 1.059 336 A CA -0.331 51.715 52.037 0.015 0.000 0.691 336 A CB 1.502 20.506 19.000 0.007 0.000 1.282 336 A HN 0.559 nan 8.150 nan 0.000 0.401 337 V N -1.061 118.870 119.914 0.027 0.000 2.878 337 V HA 0.204 4.323 4.120 -0.002 0.000 0.250 337 V C 0.587 176.712 176.094 0.052 0.000 1.075 337 V CA 1.424 63.748 62.300 0.040 0.000 1.096 337 V CB -0.238 31.605 31.823 0.034 0.000 0.724 337 V HN 0.667 nan 8.190 nan 0.000 0.467 338 S N 1.943 117.664 115.700 0.035 0.000 2.530 338 S HA 0.738 5.207 4.470 -0.002 0.000 0.322 338 S C -0.434 174.175 174.600 0.016 0.000 1.085 338 S CA -0.490 57.730 58.200 0.033 0.000 1.096 338 S CB 1.509 64.718 63.200 0.015 0.000 0.988 338 S HN 0.345 nan 8.310 nan 0.000 0.466 339 L N 2.256 123.506 121.223 0.044 0.000 2.454 339 L HA 0.850 5.189 4.340 -0.002 0.000 0.256 339 L C 0.928 177.805 176.870 0.012 0.000 1.136 339 L CA -0.396 54.473 54.840 0.050 0.000 0.804 339 L CB 0.495 42.613 42.059 0.099 0.000 1.181 339 L HN 0.917 nan 8.230 nan 0.000 0.469 340 G N -0.470 108.312 108.800 -0.030 0.000 2.619 340 G HA2 0.415 4.374 3.960 -0.002 0.000 0.686 340 G HA3 0.415 4.374 3.960 -0.002 0.000 0.686 340 G C -0.345 174.401 174.900 -0.257 0.000 1.256 340 G CA -0.326 44.630 45.100 -0.240 0.000 0.826 340 G HN 1.384 nan 8.290 nan 0.000 0.619 341 G N -0.336 108.241 108.800 -0.372 0.000 2.541 341 G HA2 0.431 4.390 3.960 -0.002 0.000 0.686 341 G HA3 0.431 4.390 3.960 -0.002 0.000 0.686 341 G C -1.357 173.468 174.900 -0.125 0.000 1.286 341 G CA 0.557 45.517 45.100 -0.233 0.000 0.894 341 G HN 1.369 nan 8.290 nan 0.000 0.575 342 P HA 0.168 nan 4.420 nan 0.000 0.249 342 P C 0.230 177.533 177.300 0.005 0.000 1.229 342 P CA 0.760 63.859 63.100 -0.002 0.000 0.788 342 P CB 0.350 32.056 31.700 0.011 0.000 1.072 343 E N -0.188 120.001 120.200 -0.019 0.000 2.202 343 E HA 0.349 4.697 4.350 -0.002 0.000 0.272 343 E C -0.316 176.287 176.600 0.006 0.000 0.951 343 E CA -0.796 55.601 56.400 -0.004 0.000 0.813 343 E CB 1.394 31.083 29.700 -0.017 0.000 1.151 343 E HN -0.114 nan 8.360 nan 0.000 0.398 344 S N 2.162 117.875 115.700 0.022 0.000 2.510 344 S HA 0.218 4.687 4.470 -0.002 0.000 0.279 344 S C -0.074 174.545 174.600 0.031 0.000 1.284 344 S CA -0.155 58.066 58.200 0.036 0.000 1.059 344 S CB 0.011 63.235 63.200 0.039 0.000 0.901 344 S HN 0.254 nan 8.310 nan 0.000 0.491 345 L N 3.718 124.965 121.223 0.039 0.000 2.354 345 L HA 0.728 5.067 4.340 -0.002 0.000 0.264 345 L C -0.487 176.415 176.870 0.053 0.000 1.008 345 L CA -0.694 54.167 54.840 0.034 0.000 0.819 345 L CB 1.752 43.820 42.059 0.016 0.000 1.339 345 L HN 0.542 nan 8.230 nan 0.000 0.420 346 I N 1.460 122.058 120.570 0.047 0.000 2.894 346 I HA 0.449 4.617 4.170 -0.002 0.000 0.302 346 I C -1.612 174.528 176.117 0.038 0.000 1.188 346 I CA -0.075 61.258 61.300 0.054 0.000 1.014 346 I CB 2.395 40.439 38.000 0.074 0.000 1.242 346 I HN 0.847 nan 8.210 nan 0.000 0.430 347 Q N 4.060 123.878 119.800 0.030 0.000 2.522 347 Q HA 0.386 4.725 4.340 -0.002 0.000 0.285 347 Q C -1.838 174.186 176.000 0.041 0.000 0.982 347 Q CA -0.962 54.864 55.803 0.038 0.000 0.805 347 Q CB 1.949 30.709 28.738 0.036 0.000 1.457 347 Q HN 0.712 nan 8.270 nan 0.000 0.394 348 H N 1.481 120.527 119.070 -0.039 0.000 2.725 348 H HA 0.376 4.931 4.556 -0.002 0.000 0.283 348 H C -2.300 173.014 175.328 -0.024 0.000 1.110 348 H CA -1.950 54.063 56.048 -0.058 0.000 1.289 348 H CB 1.673 31.402 29.762 -0.054 0.000 1.400 348 H HN 0.444 nan 8.280 nan 0.000 0.493 349 P HA -0.189 nan 4.420 nan 0.000 0.216 349 P C 1.231 178.442 177.300 -0.147 0.000 1.153 349 P CA 2.048 65.064 63.100 -0.140 0.000 0.858 349 P CB 0.159 31.741 31.700 -0.196 0.000 0.789 350 A N -0.301 122.283 122.820 -0.392 0.000 2.070 350 A HA -0.158 4.160 4.320 -0.002 0.000 0.220 350 A C 2.218 179.806 177.584 0.006 0.000 1.159 350 A CA 2.246 54.171 52.037 -0.187 0.000 0.656 350 A CB -1.246 17.624 19.000 -0.216 0.000 0.800 350 A HN 0.382 nan 8.150 nan 0.000 0.453 351 S N -2.443 113.326 115.700 0.114 0.000 2.506 351 S HA 0.231 4.700 4.470 -0.002 0.000 0.219 351 S C 1.707 176.373 174.600 0.111 0.000 1.031 351 S CA 0.604 58.911 58.200 0.178 0.000 0.911 351 S CB -0.167 63.201 63.200 0.280 0.000 0.812 351 S HN 0.410 nan 8.310 nan 0.000 0.497 352 M N 1.598 121.257 119.600 0.099 0.000 2.657 352 M HA 0.141 4.620 4.480 -0.002 0.000 0.262 352 M C 2.030 178.360 176.300 0.050 0.000 1.213 352 M CA 1.433 56.775 55.300 0.070 0.000 1.182 352 M CB 0.309 32.954 32.600 0.074 0.000 1.303 352 M HN 0.620 nan 8.290 nan 0.000 0.501 353 T N -4.658 109.937 114.554 0.068 0.000 2.987 353 T HA 0.146 4.494 4.350 -0.002 0.000 0.248 353 T C 1.238 175.894 174.700 -0.074 0.000 0.997 353 T CA 0.126 62.243 62.100 0.029 0.000 1.013 353 T CB -0.152 68.776 68.868 0.101 0.000 1.077 353 T HN 0.307 nan 8.240 nan 0.000 0.483 354 H N 0.560 119.608 119.070 -0.037 0.000 2.528 354 H HA 0.603 5.158 4.556 -0.002 0.000 0.282 354 H C 2.025 177.331 175.328 -0.037 0.000 1.097 354 H CA 0.206 56.226 56.048 -0.047 0.000 1.121 354 H CB 0.548 30.265 29.762 -0.073 0.000 1.590 354 H HN 0.472 nan 8.280 nan 0.000 0.553 355 A N 0.751 123.604 122.820 0.055 0.000 2.032 355 A HA -0.128 4.191 4.320 -0.002 0.000 0.221 355 A C 2.550 180.146 177.584 0.019 0.000 1.165 355 A CA 1.668 53.727 52.037 0.037 0.000 0.645 355 A CB -0.706 18.312 19.000 0.031 0.000 0.807 355 A HN 0.459 nan 8.150 nan 0.000 0.453 356 G N -1.179 107.621 108.800 0.000 0.000 2.712 356 G HA2 0.298 4.257 3.960 -0.002 0.000 0.212 356 G HA3 0.298 4.257 3.960 -0.002 0.000 0.212 356 G C 0.414 175.312 174.900 -0.003 0.000 1.142 356 G CA 0.580 45.674 45.100 -0.009 0.000 0.789 356 G HN 0.286 nan 8.290 nan 0.000 0.535 357 V N 2.029 121.950 119.914 0.012 0.000 2.498 357 V HA 0.239 4.358 4.120 -0.002 0.000 0.279 357 V C -1.965 174.138 176.094 0.015 0.000 1.048 357 V CA -1.897 60.415 62.300 0.021 0.000 0.967 357 V CB 1.436 33.294 31.823 0.058 0.000 0.988 357 V HN -0.005 nan 8.190 nan 0.000 0.473 358 P HA 0.010 nan 4.420 nan 0.000 0.262 358 P C 0.836 178.134 177.300 -0.004 0.000 1.182 358 P CA 0.135 63.237 63.100 0.002 0.000 0.761 358 P CB 0.551 32.252 31.700 0.002 0.000 0.795 359 K N 3.456 123.854 120.400 -0.004 0.000 2.034 359 K HA -0.262 4.057 4.320 -0.002 0.000 0.214 359 K C 1.370 177.957 176.600 -0.022 0.000 1.051 359 K CA 1.899 58.179 56.287 -0.011 0.000 0.931 359 K CB -0.071 32.427 32.500 -0.004 0.000 0.715 359 K HN 0.466 nan 8.250 nan 0.000 0.446 360 E N -0.005 120.185 120.200 -0.017 0.000 2.204 360 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 360 E C 1.932 178.513 176.600 -0.031 0.000 0.990 360 E CA 1.058 57.446 56.400 -0.021 0.000 0.821 360 E CB 0.039 29.732 29.700 -0.012 0.000 0.750 360 E HN 0.460 nan 8.360 nan 0.000 0.477 361 E N 0.724 120.906 120.200 -0.030 0.000 2.107 361 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 361 E C 2.136 178.692 176.600 -0.073 0.000 0.982 361 E CA 0.356 56.730 56.400 -0.043 0.000 0.809 361 E CB -0.021 29.664 29.700 -0.025 0.000 0.756 361 E HN 0.206 nan 8.360 nan 0.000 0.459 362 R N 1.073 121.533 120.500 -0.068 0.000 2.083 362 R HA -0.158 4.181 4.340 -0.002 0.000 0.237 362 R C 2.204 178.429 176.300 -0.125 0.000 1.137 362 R CA 1.424 57.459 56.100 -0.109 0.000 0.951 362 R CB -0.197 30.044 30.300 -0.099 0.000 0.851 362 R HN 0.236 nan 8.270 nan 0.000 0.434 363 E N 0.467 120.613 120.200 -0.090 0.000 2.072 363 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 363 E C 2.054 178.607 176.600 -0.078 0.000 0.985 363 E CA 0.966 57.318 56.400 -0.080 0.000 0.801 363 E CB -0.095 29.574 29.700 -0.052 0.000 0.750 363 E HN 0.347 nan 8.360 nan 0.000 0.452 364 A N 1.353 124.130 122.820 -0.071 0.000 1.978 364 A HA -0.096 4.223 4.320 -0.002 0.000 0.220 364 A C 2.231 179.760 177.584 -0.091 0.000 1.170 364 A CA 1.620 53.617 52.037 -0.065 0.000 0.636 364 A CB -0.417 18.551 19.000 -0.053 0.000 0.810 364 A HN 0.264 nan 8.150 nan 0.000 0.448 365 A N -1.921 120.821 122.820 -0.131 0.000 2.278 365 A HA 0.442 4.761 4.320 -0.002 0.000 0.212 365 A C 1.596 179.083 177.584 -0.163 0.000 1.213 365 A CA 1.041 52.973 52.037 -0.174 0.000 0.840 365 A CB -0.927 17.919 19.000 -0.257 0.000 0.866 365 A HN 1.884 nan 8.150 nan 0.000 0.489 366 G N -1.627 107.089 108.800 -0.140 0.000 2.141 366 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.242 366 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.242 366 G C -0.133 174.656 174.900 -0.185 0.000 0.982 366 G CA 0.270 45.283 45.100 -0.146 0.000 0.662 366 G HN 0.996 nan 8.290 nan 0.000 0.527 367 L N 2.550 123.655 121.223 -0.197 0.000 2.294 367 L HA 0.783 5.122 4.340 -0.002 0.000 0.283 367 L C 0.705 177.468 176.870 -0.180 0.000 1.015 367 L CA 0.164 54.864 54.840 -0.234 0.000 0.831 367 L CB 1.234 43.093 42.059 -0.333 0.000 1.217 367 L HN 0.472 nan 8.230 nan 0.000 0.420 368 T N -0.506 113.955 114.554 -0.154 0.000 2.936 368 T HA 0.378 4.727 4.350 -0.002 0.000 0.282 368 T C 0.502 175.143 174.700 -0.100 0.000 1.003 368 T CA -0.603 61.439 62.100 -0.097 0.000 1.005 368 T CB 1.076 69.914 68.868 -0.050 0.000 1.097 368 T HN 0.489 nan 8.240 nan 0.000 0.532 369 D N -0.091 120.293 120.400 -0.027 0.000 2.363 369 D HA 0.059 4.698 4.640 -0.002 0.000 0.226 369 D C 1.439 177.843 176.300 0.173 0.000 1.020 369 D CA 0.565 54.601 54.000 0.060 0.000 0.892 369 D CB -0.315 40.537 40.800 0.086 0.000 0.900 369 D HN 0.639 nan 8.370 nan 0.000 0.531 370 N N -0.376 118.370 118.700 0.077 0.000 2.416 370 N HA 0.000 4.739 4.740 -0.002 0.000 0.177 370 N C 0.266 175.815 175.510 0.066 0.000 1.036 370 N CA -0.178 52.925 53.050 0.088 0.000 0.901 370 N CB 0.458 38.985 38.487 0.067 0.000 0.976 370 N HN 0.044 nan 8.380 nan 0.000 0.444 371 L N 1.821 123.030 121.223 -0.023 0.000 2.319 371 L HA 0.331 4.669 4.340 -0.002 0.000 0.280 371 L C -0.784 175.986 176.870 -0.165 0.000 1.099 371 L CA 0.061 54.835 54.840 -0.111 0.000 0.828 371 L CB 0.505 42.462 42.059 -0.171 0.000 1.150 371 L HN -0.007 nan 8.230 nan 0.000 0.442 372 I N 5.403 125.787 120.570 -0.310 0.000 2.441 372 I HA 0.452 4.621 4.170 -0.002 0.000 0.295 372 I C -0.104 175.811 176.117 -0.336 0.000 0.994 372 I CA -0.671 60.396 61.300 -0.387 0.000 1.144 372 I CB 1.385 38.934 38.000 -0.750 0.000 1.314 372 I HN 0.524 nan 8.210 nan 0.000 0.445 373 R N 5.186 125.592 120.500 -0.158 0.000 2.393 373 R HA 0.637 4.976 4.340 -0.002 0.000 0.310 373 R C -1.364 174.947 176.300 0.018 0.000 0.968 373 R CA -0.912 55.154 56.100 -0.057 0.000 0.867 373 R CB 2.057 32.326 30.300 -0.051 0.000 1.124 373 R HN 0.337 nan 8.270 nan 0.000 0.450 374 L N 1.665 122.946 121.223 0.097 0.000 2.376 374 L HA 0.376 4.714 4.340 -0.002 0.000 0.275 374 L C -0.777 176.171 176.870 0.131 0.000 0.987 374 L CA -0.048 54.878 54.840 0.144 0.000 0.828 374 L CB 2.139 44.351 42.059 0.256 0.000 1.249 374 L HN 0.505 nan 8.230 nan 0.000 0.409 375 S N 4.668 120.437 115.700 0.116 0.000 2.423 375 S HA 0.566 5.034 4.470 -0.002 0.000 0.317 375 S C -0.466 174.209 174.600 0.125 0.000 1.065 375 S CA -0.571 57.713 58.200 0.141 0.000 1.111 375 S CB 0.279 63.554 63.200 0.125 0.000 0.968 375 S HN 0.496 nan 8.310 nan 0.000 0.474 376 V N 5.706 125.704 119.914 0.141 0.000 2.555 376 V HA 0.492 4.611 4.120 -0.002 0.000 0.286 376 V C 1.366 177.527 176.094 0.112 0.000 1.044 376 V CA 0.068 62.430 62.300 0.104 0.000 1.026 376 V CB 0.810 32.678 31.823 0.075 0.000 0.981 376 V HN 0.929 nan 8.190 nan 0.000 0.480 377 G N 2.318 111.162 108.800 0.075 0.000 2.606 377 G HA2 0.277 4.236 3.960 -0.002 0.000 0.262 377 G HA3 0.277 4.236 3.960 -0.002 0.000 0.262 377 G C 0.474 175.409 174.900 0.059 0.000 1.394 377 G CA -0.215 44.925 45.100 0.066 0.000 1.044 377 G HN 0.723 nan 8.290 nan 0.000 0.553 378 C N 0.148 119.476 119.300 0.048 0.000 2.780 378 C HA 0.318 4.776 4.460 -0.002 0.000 0.287 378 C C 0.874 175.879 174.990 0.026 0.000 1.288 378 C CA -0.566 58.476 59.018 0.041 0.000 1.713 378 C CB -1.780 25.985 27.740 0.042 0.000 1.955 378 C HN 0.624 nan 8.230 nan 0.000 0.613 379 E N 1.813 122.026 120.200 0.021 0.000 2.428 379 E HA 0.011 4.359 4.350 -0.002 0.000 0.257 379 E C 0.534 177.137 176.600 0.004 0.000 1.197 379 E CA 0.089 56.496 56.400 0.011 0.000 0.974 379 E CB 0.269 29.974 29.700 0.008 0.000 0.976 379 E HN 0.240 nan 8.360 nan 0.000 0.463 380 N N 1.055 119.753 118.700 -0.002 0.000 2.365 380 N HA -0.116 4.623 4.740 -0.002 0.000 0.265 380 N C 0.723 176.220 175.510 -0.022 0.000 1.288 380 N CA 0.177 53.221 53.050 -0.010 0.000 0.869 380 N CB 0.965 39.444 38.487 -0.014 0.000 1.071 380 N HN 0.387 nan 8.380 nan 0.000 0.480 381 V N 3.726 123.625 119.914 -0.024 0.000 2.469 381 V HA -0.236 3.883 4.120 -0.002 0.000 0.251 381 V C 2.219 178.268 176.094 -0.074 0.000 1.064 381 V CA 1.968 64.243 62.300 -0.040 0.000 1.066 381 V CB -0.332 31.472 31.823 -0.031 0.000 0.667 381 V HN 0.719 nan 8.190 nan 0.000 0.461 382 Q N 0.175 119.934 119.800 -0.068 0.000 2.124 382 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 382 Q C 1.818 177.759 176.000 -0.099 0.000 0.977 382 Q CA 2.273 58.022 55.803 -0.090 0.000 0.850 382 Q CB -0.515 28.186 28.738 -0.063 0.000 0.901 382 Q HN 0.714 nan 8.270 nan 0.000 0.429 383 D N -0.462 119.897 120.400 -0.067 0.000 2.144 383 D HA -0.130 4.508 4.640 -0.002 0.000 0.199 383 D C 1.865 178.126 176.300 -0.065 0.000 0.984 383 D CA 1.110 55.076 54.000 -0.056 0.000 0.834 383 D CB -0.126 40.656 40.800 -0.031 0.000 0.955 383 D HN 0.362 nan 8.370 nan 0.000 0.465 384 I N 0.595 121.123 120.570 -0.071 0.000 2.202 384 I HA -0.213 3.955 4.170 -0.002 0.000 0.242 384 I C 2.440 178.467 176.117 -0.151 0.000 1.091 384 I CA 0.746 62.003 61.300 -0.071 0.000 1.368 384 I CB -0.187 37.783 38.000 -0.050 0.000 1.058 384 I HN -0.067 nan 8.210 nan 0.000 0.410 385 I N 0.761 121.177 120.570 -0.257 0.000 2.226 385 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 385 I C 2.115 177.953 176.117 -0.466 0.000 1.100 385 I CA 1.375 62.341 61.300 -0.557 0.000 1.374 385 I CB -0.514 37.108 38.000 -0.631 0.000 1.057 385 I HN 0.235 nan 8.210 nan 0.000 0.413 386 D N 0.675 120.923 120.400 -0.253 0.000 2.116 386 D HA -0.240 4.399 4.640 -0.002 0.000 0.193 386 D C 1.775 178.025 176.300 -0.082 0.000 0.998 386 D CA 1.513 55.425 54.000 -0.146 0.000 0.836 386 D CB -0.440 40.305 40.800 -0.092 0.000 0.951 386 D HN 0.305 nan 8.370 nan 0.000 0.449 387 D N 0.026 120.393 120.400 -0.055 0.000 2.097 387 D HA -0.097 4.542 4.640 -0.002 0.000 0.195 387 D C 2.249 178.575 176.300 0.043 0.000 0.989 387 D CA 0.705 54.721 54.000 0.027 0.000 0.827 387 D CB -0.235 40.592 40.800 0.046 0.000 0.966 387 D HN 0.154 nan 8.370 nan 0.000 0.456 388 L N 0.032 121.255 121.223 -0.000 0.000 2.093 388 L HA -0.091 4.247 4.340 -0.002 0.000 0.208 388 L C 2.639 179.573 176.870 0.107 0.000 1.085 388 L CA 0.925 55.805 54.840 0.066 0.000 0.755 388 L CB -0.421 41.708 42.059 0.117 0.000 0.904 388 L HN 0.047 nan 8.230 nan 0.000 0.435 389 K N -0.075 120.386 120.400 0.101 0.000 2.026 389 K HA -0.258 4.061 4.320 -0.002 0.000 0.208 389 K C 2.269 178.969 176.600 0.168 0.000 1.048 389 K CA 1.483 57.921 56.287 0.253 0.000 0.929 389 K CB -0.093 32.506 32.500 0.165 0.000 0.713 389 K HN 0.210 nan 8.250 nan 0.000 0.439 390 Q N 0.614 120.474 119.800 0.099 0.000 2.096 390 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 390 Q C 1.825 177.885 176.000 0.099 0.000 0.982 390 Q CA 1.910 57.769 55.803 0.093 0.000 0.850 390 Q CB -0.197 28.583 28.738 0.071 0.000 0.901 390 Q HN 0.399 nan 8.270 nan 0.000 0.422 391 A N 0.814 123.691 122.820 0.094 0.000 1.873 391 A HA -0.119 4.200 4.320 -0.002 0.000 0.215 391 A C 2.317 179.934 177.584 0.055 0.000 1.186 391 A CA 1.314 53.398 52.037 0.077 0.000 0.616 391 A CB -0.746 18.296 19.000 0.071 0.000 0.823 391 A HN 0.407 nan 8.150 nan 0.000 0.442 392 L N -0.470 120.759 121.223 0.010 0.000 2.093 392 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 392 L C 1.908 178.835 176.870 0.094 0.000 1.085 392 L CA 1.205 56.003 54.840 -0.069 0.000 0.755 392 L CB -0.597 41.157 42.059 -0.507 0.000 0.904 392 L HN 0.261 nan 8.230 nan 0.000 0.435 393 D N 0.188 120.696 120.400 0.181 0.000 2.221 393 D HA -0.154 4.484 4.640 -0.002 0.000 0.204 393 D C 2.281 178.653 176.300 0.121 0.000 0.982 393 D CA 1.118 55.245 54.000 0.212 0.000 0.857 393 D CB -0.081 40.825 40.800 0.177 0.000 0.934 393 D HN 0.302 nan 8.370 nan 0.000 0.475 394 L N -0.167 121.111 121.223 0.091 0.000 2.376 394 L HA -0.046 4.292 4.340 -0.002 0.000 0.219 394 L C 1.925 178.828 176.870 0.055 0.000 1.133 394 L CA 0.294 55.172 54.840 0.064 0.000 0.816 394 L CB 0.187 42.280 42.059 0.056 0.000 0.933 394 L HN -0.093 nan 8.230 nan 0.000 0.449 395 V N -0.161 119.791 119.914 0.065 0.000 3.542 395 V HA 0.090 4.208 4.120 -0.002 0.000 0.296 395 V C 1.134 177.263 176.094 0.058 0.000 1.364 395 V CA -0.035 62.297 62.300 0.053 0.000 1.118 395 V CB 0.330 32.182 31.823 0.048 0.000 0.972 395 V HN 0.083 nan 8.190 nan 0.000 0.430 396 L N 0.000 121.265 121.223 0.071 0.000 2.949 396 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 396 L CA 0.000 54.872 54.840 0.053 0.000 0.813 396 L CB 0.000 42.090 42.059 0.051 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502