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 3h6k_1_A DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYSTSYN 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.656 176.600 0.094 0.000 1.382 26 E CA 0.000 56.443 56.400 0.072 0.000 0.976 26 E CB 0.000 29.740 29.700 0.066 0.000 0.812 27 F N 3.416 123.367 119.950 0.002 0.000 2.399 27 F HA 0.400 4.937 4.527 0.016 0.000 0.342 27 F C -0.193 175.609 175.800 0.003 0.000 1.106 27 F CA 0.113 58.112 58.000 -0.000 0.000 1.196 27 F CB 0.492 39.488 39.000 -0.006 0.000 1.163 27 F HN -0.186 nan 8.300 nan 0.000 0.547 28 R N 4.781 124.592 120.500 -1.148 0.000 2.535 28 R HA 0.327 4.676 4.340 0.015 0.000 0.274 28 R C -2.739 172.926 176.300 -1.058 0.000 1.090 28 R CA -1.882 53.730 56.100 -0.813 0.000 0.930 28 R CB 0.994 31.084 30.300 -0.351 0.000 1.223 28 R HN 0.239 nan 8.270 nan 0.000 0.441 29 P HA -0.255 nan 4.420 nan 0.000 0.217 29 P C 0.437 177.625 177.300 -0.186 0.000 1.148 29 P CA 1.282 64.239 63.100 -0.239 0.000 0.834 29 P CB 0.225 31.909 31.700 -0.027 0.000 0.783 30 E N -1.037 119.042 120.200 -0.201 0.000 2.333 30 E HA -0.138 4.221 4.350 0.015 0.000 0.198 30 E C 1.825 178.360 176.600 -0.109 0.000 1.007 30 E CA 0.904 57.232 56.400 -0.120 0.000 0.845 30 E CB -0.752 28.885 29.700 -0.105 0.000 0.766 30 E HN 0.431 nan 8.360 nan 0.000 0.507 31 M N -0.093 119.398 119.600 -0.181 0.000 2.267 31 M HA -0.154 4.335 4.480 0.015 0.000 0.263 31 M C 1.303 177.604 176.300 0.001 0.000 1.063 31 M CA 1.140 56.384 55.300 -0.093 0.000 1.090 31 M CB -0.071 32.462 32.600 -0.111 0.000 1.392 31 M HN 0.034 nan 8.290 nan 0.000 0.422 32 L N -0.651 120.587 121.223 0.025 0.000 2.769 32 L HA 0.177 4.526 4.340 0.015 0.000 0.240 32 L C 0.805 177.699 176.870 0.040 0.000 1.163 32 L CA 0.222 55.101 54.840 0.065 0.000 0.962 32 L CB -0.147 41.983 42.059 0.117 0.000 1.258 32 L HN 0.178 nan 8.230 nan 0.000 0.513 33 Q N 0.311 120.118 119.800 0.012 0.000 2.271 33 Q HA 0.310 4.659 4.340 0.015 0.000 0.273 33 Q C 1.334 177.343 176.000 0.016 0.000 1.051 33 Q CA 0.868 56.670 55.803 -0.002 0.000 0.901 33 Q CB 0.383 29.112 28.738 -0.015 0.000 1.174 33 Q HN 0.416 nan 8.270 nan 0.000 0.385 34 G N 3.378 112.181 108.800 0.005 0.000 2.189 34 G HA2 -0.307 3.662 3.960 0.015 0.000 0.267 34 G HA3 -0.307 3.662 3.960 0.015 0.000 0.267 34 G C -0.107 174.909 174.900 0.193 0.000 0.975 34 G CA 0.545 45.707 45.100 0.102 0.000 0.644 34 G HN 0.538 nan 8.290 nan 0.000 0.537 35 K N 0.846 121.316 120.400 0.117 0.000 2.382 35 K HA 0.503 4.832 4.320 0.015 0.000 0.275 35 K C 0.530 177.223 176.600 0.154 0.000 1.009 35 K CA 0.277 56.632 56.287 0.112 0.000 0.970 35 K CB 0.504 33.051 32.500 0.079 0.000 0.934 35 K HN 0.326 nan 8.250 nan 0.000 0.479 36 K N 1.392 121.862 120.400 0.116 0.000 2.234 36 K HA 0.431 4.760 4.320 0.015 0.000 0.277 36 K C -1.030 175.616 176.600 0.076 0.000 1.038 36 K CA -0.596 55.755 56.287 0.107 0.000 0.888 36 K CB 1.231 33.745 32.500 0.023 0.000 1.091 36 K HN 0.148 nan 8.250 nan 0.000 0.467 37 V N 4.508 124.477 119.914 0.093 0.000 2.760 37 V HA 0.422 4.552 4.120 0.015 0.000 0.309 37 V C -0.512 175.633 176.094 0.086 0.000 1.077 37 V CA -0.873 61.474 62.300 0.078 0.000 0.910 37 V CB 1.865 33.739 31.823 0.084 0.000 1.008 37 V HN 0.663 nan 8.190 nan 0.000 0.424 38 I N 3.887 124.505 120.570 0.080 0.000 2.359 38 I HA 0.548 4.727 4.170 0.015 0.000 0.294 38 I C -0.783 175.410 176.117 0.127 0.000 0.987 38 I CA -0.779 60.600 61.300 0.131 0.000 1.225 38 I CB 2.016 40.102 38.000 0.144 0.000 1.366 38 I HN 0.313 nan 8.210 nan 0.000 0.466 39 V N 4.585 124.587 119.914 0.147 0.000 2.444 39 V HA 0.356 4.485 4.120 0.015 0.000 0.294 39 V C 0.304 176.455 176.094 0.095 0.000 1.022 39 V CA -0.639 61.717 62.300 0.093 0.000 0.850 39 V CB 1.661 33.522 31.823 0.063 0.000 0.992 39 V HN 0.855 nan 8.190 nan 0.000 0.426 40 T N 0.709 115.300 114.554 0.062 0.000 2.902 40 T HA 0.588 4.947 4.350 0.015 0.000 0.280 40 T C 1.022 175.766 174.700 0.073 0.000 0.992 40 T CA 0.256 62.381 62.100 0.040 0.000 1.015 40 T CB 1.441 70.368 68.868 0.099 0.000 1.044 40 T HN 1.990 nan 8.240 nan 0.000 0.520 41 G N 0.303 109.146 108.800 0.071 0.000 2.390 41 G HA2 -0.037 3.932 3.960 0.015 0.000 0.299 41 G HA3 -0.037 3.932 3.960 0.015 0.000 0.299 41 G C 0.643 175.563 174.900 0.033 0.000 1.002 41 G CA 0.161 45.315 45.100 0.091 0.000 0.979 41 G HN 1.545 nan 8.290 nan 0.000 0.513 42 A N -0.275 122.550 122.820 0.009 0.000 2.379 42 A HA 0.581 4.910 4.320 0.015 0.000 0.236 42 A C 2.129 179.677 177.584 -0.060 0.000 1.272 42 A CA 1.359 53.383 52.037 -0.022 0.000 0.886 42 A CB -0.087 18.918 19.000 0.008 0.000 0.962 42 A HN 1.526 nan 8.150 nan 0.000 0.504 43 S N -0.882 114.791 115.700 -0.046 0.000 2.524 43 S HA 0.259 4.738 4.470 0.015 0.000 0.216 43 S C 0.600 175.154 174.600 -0.077 0.000 0.987 43 S CA 0.093 58.255 58.200 -0.062 0.000 0.909 43 S CB 0.112 63.285 63.200 -0.047 0.000 0.781 43 S HN 0.467 nan 8.310 nan 0.000 0.521 44 K N -0.701 119.658 120.400 -0.068 0.000 2.466 44 K HA 0.612 4.941 4.320 0.015 0.000 0.277 44 K C 0.646 177.210 176.600 -0.059 0.000 1.039 44 K CA -0.612 55.639 56.287 -0.060 0.000 0.904 44 K CB 0.463 32.946 32.500 -0.029 0.000 1.506 44 K HN 0.120 nan 8.250 nan 0.000 0.441 45 G N 1.007 109.782 108.800 -0.043 0.000 2.551 45 G HA2 -0.339 3.630 3.960 0.015 0.000 0.383 45 G HA3 -0.339 3.630 3.960 0.015 0.000 0.383 45 G C 0.940 175.815 174.900 -0.042 0.000 1.370 45 G CA 0.850 45.933 45.100 -0.029 0.000 0.940 45 G HN 0.619 nan 8.290 nan 0.000 0.524 46 I N 1.460 122.017 120.570 -0.021 0.000 2.315 46 I HA -0.163 4.016 4.170 0.015 0.000 0.251 46 I C 3.005 179.098 176.117 -0.041 0.000 1.125 46 I CA 1.825 63.109 61.300 -0.026 0.000 1.392 46 I CB -0.700 37.291 38.000 -0.015 0.000 1.065 46 I HN 0.607 nan 8.210 nan 0.000 0.424 47 G N 0.927 109.704 108.800 -0.039 0.000 2.418 47 G HA2 -0.294 3.676 3.960 0.015 0.000 0.217 47 G HA3 -0.294 3.676 3.960 0.015 0.000 0.217 47 G C 1.717 176.549 174.900 -0.113 0.000 1.158 47 G CA 0.991 46.063 45.100 -0.046 0.000 0.771 47 G HN 0.372 nan 8.290 nan 0.000 0.545 48 R N 0.375 120.764 120.500 -0.185 0.000 2.066 48 R HA -0.050 4.300 4.340 0.015 0.000 0.232 48 R C 2.342 178.320 176.300 -0.537 0.000 1.131 48 R CA 1.705 57.561 56.100 -0.407 0.000 0.955 48 R CB -0.323 29.735 30.300 -0.404 0.000 0.851 48 R HN 0.194 nan 8.270 nan 0.000 0.432 49 E N 0.633 120.672 120.200 -0.268 0.000 2.130 49 E HA -0.238 4.121 4.350 0.015 0.000 0.196 49 E C 2.036 178.671 176.600 0.058 0.000 0.998 49 E CA 1.647 57.997 56.400 -0.084 0.000 0.806 49 E CB -0.257 29.454 29.700 0.018 0.000 0.738 49 E HN 0.530 nan 8.360 nan 0.000 0.459 50 M N -0.007 119.605 119.600 0.020 0.000 2.099 50 M HA -0.094 4.395 4.480 0.015 0.000 0.262 50 M C 2.422 178.774 176.300 0.087 0.000 1.067 50 M CA 1.372 56.717 55.300 0.075 0.000 1.124 50 M CB -0.341 32.266 32.600 0.011 0.000 1.353 50 M HN 0.075 nan 8.290 nan 0.000 0.410 51 A N -0.065 122.756 122.820 0.001 0.000 1.908 51 A HA -0.205 4.124 4.320 0.015 0.000 0.218 51 A C 1.821 179.516 177.584 0.184 0.000 1.181 51 A CA 1.576 53.642 52.037 0.049 0.000 0.627 51 A CB -1.052 17.931 19.000 -0.028 0.000 0.818 51 A HN 0.449 nan 8.150 nan 0.000 0.445 52 Y N -0.182 120.147 120.300 0.049 0.000 2.181 52 Y HA -0.182 4.378 4.550 0.016 0.000 0.288 52 Y C 2.624 178.517 175.900 -0.011 0.000 1.146 52 Y CA 0.963 59.075 58.100 0.019 0.000 1.164 52 Y CB -1.147 37.288 38.460 -0.041 0.000 0.982 52 Y HN 0.477 nan 8.280 nan 0.000 0.515 53 H N -0.390 118.801 119.070 0.203 0.000 2.353 53 H HA -0.115 4.450 4.556 0.015 0.000 0.300 53 H C 2.443 177.838 175.328 0.112 0.000 1.090 53 H CA 1.546 57.670 56.048 0.127 0.000 1.327 53 H CB -0.444 29.365 29.762 0.079 0.000 1.383 53 H HN 0.295 nan 8.280 nan 0.000 0.508 54 L N 0.101 121.462 121.223 0.231 0.000 2.042 54 L HA -0.197 4.152 4.340 0.015 0.000 0.210 54 L C 2.931 179.873 176.870 0.119 0.000 1.076 54 L CA 1.021 55.955 54.840 0.156 0.000 0.749 54 L CB -0.520 41.617 42.059 0.130 0.000 0.893 54 L HN 0.220 nan 8.230 nan 0.000 0.432 55 A N 0.351 123.248 122.820 0.128 0.000 1.858 55 A HA -0.239 4.090 4.320 0.015 0.000 0.216 55 A C 2.295 179.905 177.584 0.042 0.000 1.190 55 A CA 1.874 53.960 52.037 0.080 0.000 0.617 55 A CB -0.416 18.650 19.000 0.110 0.000 0.827 55 A HN 0.333 nan 8.150 nan 0.000 0.443 56 K N -0.743 119.690 120.400 0.055 0.000 2.074 56 K HA -0.123 4.206 4.320 0.015 0.000 0.209 56 K C 1.803 178.428 176.600 0.042 0.000 1.048 56 K CA 1.872 58.179 56.287 0.033 0.000 0.926 56 K CB -0.327 32.203 32.500 0.049 0.000 0.713 56 K HN 0.517 nan 8.250 nan 0.000 0.444 57 M N -0.336 119.308 119.600 0.074 0.000 2.659 57 M HA 0.042 4.532 4.480 0.015 0.000 0.243 57 M C 0.722 177.034 176.300 0.021 0.000 1.111 57 M CA 0.791 56.129 55.300 0.064 0.000 1.070 57 M CB 0.366 33.033 32.600 0.111 0.000 1.525 57 M HN 0.460 nan 8.290 nan 0.000 0.517 58 G N 0.941 109.740 108.800 -0.001 0.000 2.149 58 G HA2 -0.162 3.807 3.960 0.015 0.000 0.235 58 G HA3 -0.162 3.807 3.960 0.015 0.000 0.235 58 G C 0.057 174.906 174.900 -0.086 0.000 1.018 58 G CA 0.003 45.074 45.100 -0.049 0.000 0.728 58 G HN 0.689 nan 8.290 nan 0.000 0.508 59 A N 0.186 122.982 122.820 -0.041 0.000 2.304 59 A HA 0.669 4.998 4.320 0.015 0.000 0.271 59 A C 0.471 177.996 177.584 -0.098 0.000 1.091 59 A CA -0.471 51.548 52.037 -0.030 0.000 0.812 59 A CB 0.330 19.362 19.000 0.054 0.000 1.056 59 A HN 0.467 nan 8.150 nan 0.000 0.489 60 H N 0.245 119.345 119.070 0.050 0.000 2.690 60 H HA 0.390 4.955 4.556 0.015 0.000 0.314 60 H C -0.738 174.631 175.328 0.068 0.000 1.069 60 H CA 0.242 56.325 56.048 0.057 0.000 1.436 60 H CB 0.918 30.710 29.762 0.050 0.000 1.462 60 H HN 0.286 nan 8.280 nan 0.000 0.511 61 V N 4.603 124.626 119.914 0.181 0.000 2.656 61 V HA 0.234 4.363 4.120 0.015 0.000 0.307 61 V C -0.226 175.973 176.094 0.176 0.000 1.051 61 V CA -0.765 61.628 62.300 0.154 0.000 0.893 61 V CB 2.472 34.373 31.823 0.129 0.000 0.999 61 V HN 0.445 nan 8.190 nan 0.000 0.426 62 V N 5.185 125.201 119.914 0.170 0.000 2.531 62 V HA 0.672 4.801 4.120 0.015 0.000 0.301 62 V C -0.335 175.912 176.094 0.255 0.000 1.034 62 V CA -0.556 61.865 62.300 0.202 0.000 0.865 62 V CB 2.018 33.911 31.823 0.117 0.000 0.995 62 V HN 0.766 nan 8.190 nan 0.000 0.424 63 V N 1.811 121.899 119.914 0.290 0.000 2.960 63 V HA 0.986 5.115 4.120 0.015 0.000 0.315 63 V C -0.434 175.826 176.094 0.277 0.000 1.087 63 V CA -0.398 62.053 62.300 0.253 0.000 0.982 63 V CB 2.120 34.048 31.823 0.175 0.000 1.039 63 V HN 0.842 nan 8.190 nan 0.000 0.437 64 T N 0.559 115.191 114.554 0.130 0.000 2.843 64 T HA 0.916 5.275 4.350 0.015 0.000 0.302 64 T C -0.694 173.987 174.700 -0.032 0.000 1.232 64 T CA 0.401 62.515 62.100 0.024 0.000 1.009 64 T CB 1.621 70.299 68.868 -0.317 0.000 1.254 64 T HN 2.405 nan 8.240 nan 0.000 0.504 65 A N 1.828 124.620 122.820 -0.047 0.000 2.361 65 A HA 0.561 4.890 4.320 0.015 0.000 0.297 65 A C 0.194 177.720 177.584 -0.096 0.000 1.036 65 A CA -0.479 51.519 52.037 -0.065 0.000 0.589 65 A CB 0.267 19.248 19.000 -0.032 0.000 1.418 65 A HN 0.769 nan 8.150 nan 0.000 0.539 66 R N 0.102 120.545 120.500 -0.095 0.000 2.127 66 R HA 0.167 4.516 4.340 0.015 0.000 0.217 66 R C 0.054 176.305 176.300 -0.082 0.000 1.074 66 R CA 1.237 57.265 56.100 -0.120 0.000 0.991 66 R CB 0.011 30.253 30.300 -0.098 0.000 0.895 66 R HN 0.529 nan 8.270 nan 0.000 0.450 67 S N 1.860 117.523 115.700 -0.062 0.000 2.430 67 S HA 0.099 4.578 4.470 0.015 0.000 0.289 67 S C 0.816 175.363 174.600 -0.088 0.000 1.143 67 S CA -0.552 57.611 58.200 -0.061 0.000 1.067 67 S CB 1.574 64.740 63.200 -0.056 0.000 0.964 67 S HN 0.283 nan 8.310 nan 0.000 0.485 68 K N 2.683 123.032 120.400 -0.085 0.000 2.103 68 K HA -0.042 4.287 4.320 0.015 0.000 0.204 68 K C 0.910 177.338 176.600 -0.287 0.000 1.052 68 K CA 1.057 57.228 56.287 -0.193 0.000 0.945 68 K CB -0.128 32.363 32.500 -0.014 0.000 0.722 68 K HN 0.331 nan 8.250 nan 0.000 0.443 69 E N 1.320 121.431 120.200 -0.148 0.000 2.070 69 E HA -0.193 4.166 4.350 0.015 0.000 0.197 69 E C 2.205 178.725 176.600 -0.134 0.000 1.004 69 E CA 2.627 58.955 56.400 -0.120 0.000 0.805 69 E CB -0.595 29.065 29.700 -0.066 0.000 0.744 69 E HN 0.679 nan 8.360 nan 0.000 0.451 70 T N -1.127 113.355 114.554 -0.119 0.000 2.896 70 T HA -0.010 4.350 4.350 0.015 0.000 0.263 70 T C 1.997 176.623 174.700 -0.124 0.000 1.050 70 T CA 0.602 62.645 62.100 -0.095 0.000 1.140 70 T CB -0.388 68.439 68.868 -0.068 0.000 0.877 70 T HN 0.024 nan 8.240 nan 0.000 0.457 71 L N 0.791 121.895 121.223 -0.198 0.000 2.083 71 L HA -0.129 4.220 4.340 0.015 0.000 0.209 71 L C 3.190 179.881 176.870 -0.298 0.000 1.083 71 L CA 1.494 56.202 54.840 -0.220 0.000 0.752 71 L CB -0.673 41.241 42.059 -0.242 0.000 0.899 71 L HN 0.324 nan 8.230 nan 0.000 0.433 72 Q N 0.023 119.532 119.800 -0.484 0.000 2.045 72 Q HA -0.304 4.045 4.340 0.015 0.000 0.206 72 Q C 2.245 178.204 176.000 -0.069 0.000 0.991 72 Q CA 2.075 57.701 55.803 -0.295 0.000 0.851 72 Q CB -0.261 28.329 28.738 -0.248 0.000 0.911 72 Q HN 0.368 nan 8.270 nan 0.000 0.418 73 K N 0.592 120.963 120.400 -0.050 0.000 2.044 73 K HA -0.200 4.129 4.320 0.015 0.000 0.210 73 K C 1.996 178.661 176.600 0.108 0.000 1.049 73 K CA 1.649 57.953 56.287 0.027 0.000 0.927 73 K CB -0.139 32.370 32.500 0.015 0.000 0.713 73 K HN 0.056 nan 8.250 nan 0.000 0.443 74 V N 0.891 120.865 119.914 0.100 0.000 2.287 74 V HA -0.237 3.892 4.120 0.015 0.000 0.248 74 V C 2.408 178.661 176.094 0.265 0.000 1.053 74 V CA 1.651 64.082 62.300 0.219 0.000 1.027 74 V CB -0.206 31.652 31.823 0.059 0.000 0.646 74 V HN 0.218 nan 8.190 nan 0.000 0.447 75 V N 0.845 120.854 119.914 0.159 0.000 2.332 75 V HA -0.253 3.876 4.120 0.015 0.000 0.248 75 V C 2.757 178.919 176.094 0.113 0.000 1.055 75 V CA 2.444 64.836 62.300 0.153 0.000 1.038 75 V CB -0.619 31.315 31.823 0.186 0.000 0.651 75 V HN 0.805 nan 8.190 nan 0.000 0.450 76 S N -0.808 114.952 115.700 0.101 0.000 2.383 76 S HA -0.293 4.186 4.470 0.015 0.000 0.227 76 S C 1.938 176.562 174.600 0.040 0.000 1.026 76 S CA 1.838 60.071 58.200 0.056 0.000 0.981 76 S CB -0.704 62.525 63.200 0.048 0.000 0.818 76 S HN 0.761 nan 8.310 nan 0.000 0.472 77 H N 0.318 119.390 119.070 0.003 0.000 2.353 77 H HA 0.025 4.590 4.556 0.016 0.000 0.300 77 H C 2.148 177.402 175.328 -0.122 0.000 1.090 77 H CA 1.948 57.928 56.048 -0.114 0.000 1.327 77 H CB -0.698 28.925 29.762 -0.232 0.000 1.383 77 H HN 0.497 nan 8.280 nan 0.000 0.508 78 C N 0.016 119.413 119.300 0.162 0.000 2.411 78 C HA -0.121 4.348 4.460 0.015 0.000 0.279 78 C C 2.784 177.771 174.990 -0.005 0.000 1.288 78 C CA 0.876 59.971 59.018 0.128 0.000 1.764 78 C CB -1.082 26.771 27.740 0.190 0.000 1.974 78 C HN 0.543 nan 8.230 nan 0.000 0.498 79 L N 0.296 121.500 121.223 -0.031 0.000 2.027 79 L HA -0.147 4.202 4.340 0.015 0.000 0.206 79 L C 2.601 179.409 176.870 -0.104 0.000 1.074 79 L CA 1.604 56.407 54.840 -0.062 0.000 0.745 79 L CB -0.751 41.277 42.059 -0.052 0.000 0.898 79 L HN 0.377 nan 8.230 nan 0.000 0.433 80 E N 0.151 120.252 120.200 -0.165 0.000 2.160 80 E HA -0.213 4.146 4.350 0.015 0.000 0.195 80 E C 2.065 178.532 176.600 -0.222 0.000 0.991 80 E CA 0.970 57.240 56.400 -0.216 0.000 0.810 80 E CB -0.103 29.398 29.700 -0.332 0.000 0.742 80 E HN 0.487 nan 8.360 nan 0.000 0.466 81 L N -0.499 120.583 121.223 -0.236 0.000 2.599 81 L HA 0.093 4.442 4.340 0.015 0.000 0.230 81 L C 1.178 177.993 176.870 -0.091 0.000 1.141 81 L CA 0.512 55.247 54.840 -0.176 0.000 0.877 81 L CB -0.110 41.857 42.059 -0.154 0.000 1.009 81 L HN 0.321 nan 8.230 nan 0.000 0.447 82 G N 0.264 109.015 108.800 -0.082 0.000 2.145 82 G HA2 -0.169 3.800 3.960 0.015 0.000 0.176 82 G HA3 -0.169 3.800 3.960 0.015 0.000 0.176 82 G C 0.269 175.136 174.900 -0.054 0.000 1.013 82 G CA -0.149 44.915 45.100 -0.060 0.000 0.689 82 G HN 0.428 nan 8.290 nan 0.000 0.506 83 A N 0.179 122.969 122.820 -0.050 0.000 2.454 83 A HA 0.792 5.121 4.320 0.015 0.000 0.260 83 A C 1.740 179.266 177.584 -0.098 0.000 1.106 83 A CA 0.985 52.991 52.037 -0.052 0.000 0.780 83 A CB 0.549 19.540 19.000 -0.014 0.000 1.044 83 A HN 1.839 nan 8.150 nan 0.000 0.498 84 A N 2.431 125.138 122.820 -0.188 0.000 2.032 84 A HA 0.229 4.558 4.320 0.015 0.000 0.221 84 A C 1.202 178.665 177.584 -0.202 0.000 1.165 84 A CA 1.849 53.693 52.037 -0.321 0.000 0.645 84 A CB -0.518 18.034 19.000 -0.748 0.000 0.807 84 A HN 2.272 nan 8.150 nan 0.000 0.453 85 S N -3.434 112.214 115.700 -0.087 0.000 2.578 85 S HA 0.609 5.088 4.470 0.015 0.000 0.285 85 S C -0.989 173.633 174.600 0.035 0.000 1.126 85 S CA -0.032 58.215 58.200 0.077 0.000 0.878 85 S CB 0.756 64.183 63.200 0.379 0.000 1.091 85 S HN 1.715 nan 8.310 nan 0.000 0.450 86 A N 2.282 125.012 122.820 -0.150 0.000 2.402 86 A HA 0.865 5.194 4.320 0.015 0.000 0.291 86 A C -1.215 176.137 177.584 -0.387 0.000 1.051 86 A CA -0.539 51.426 52.037 -0.121 0.000 0.716 86 A CB 0.825 19.802 19.000 -0.037 0.000 1.223 86 A HN 1.014 nan 8.150 nan 0.000 0.425 87 H N -0.069 119.086 119.070 0.142 0.000 2.996 87 H HA 0.548 5.113 4.556 0.015 0.000 0.368 87 H C -1.086 174.357 175.328 0.192 0.000 1.185 87 H CA -0.425 55.702 56.048 0.130 0.000 1.160 87 H CB 1.683 31.470 29.762 0.040 0.000 1.820 87 H HN 0.800 nan 8.280 nan 0.000 0.547 88 Y N 0.197 120.636 120.300 0.232 0.000 2.496 88 Y HA 0.804 5.363 4.550 0.015 0.000 0.331 88 Y C -1.065 174.970 175.900 0.226 0.000 1.140 88 Y CA -1.228 56.992 58.100 0.202 0.000 1.166 88 Y CB 1.215 39.757 38.460 0.137 0.000 1.249 88 Y HN 0.426 nan 8.280 nan 0.000 0.479 89 I N 2.730 123.496 120.570 0.326 0.000 2.500 89 I HA 0.571 4.750 4.170 0.015 0.000 0.286 89 I C -0.778 175.569 176.117 0.384 0.000 1.063 89 I CA -1.137 60.342 61.300 0.298 0.000 1.062 89 I CB 1.818 40.120 38.000 0.503 0.000 1.223 89 I HN 0.933 nan 8.210 nan 0.000 0.435 90 A N 4.539 127.533 122.820 0.291 0.000 2.303 90 A HA 0.989 5.318 4.320 0.015 0.000 0.317 90 A C 0.125 177.548 177.584 -0.268 0.000 1.149 90 A CA -0.220 51.873 52.037 0.093 0.000 0.822 90 A CB 1.269 20.349 19.000 0.132 0.000 1.131 90 A HN 0.973 nan 8.150 nan 0.000 0.493 91 G N -0.768 107.646 108.800 -0.644 0.000 2.340 91 G HA2 0.474 4.443 3.960 0.015 0.000 0.300 91 G HA3 0.474 4.443 3.960 0.015 0.000 0.300 91 G C -0.834 173.445 174.900 -1.036 0.000 1.488 91 G CA 0.094 44.377 45.100 -1.361 0.000 0.878 91 G HN 1.063 nan 8.290 nan 0.000 0.618 92 T N 1.074 115.213 114.554 -0.692 0.000 2.767 92 T HA 0.452 4.811 4.350 0.015 0.000 0.284 92 T C 1.440 176.110 174.700 -0.049 0.000 0.973 92 T CA -0.631 61.309 62.100 -0.265 0.000 0.996 92 T CB 0.616 69.399 68.868 -0.140 0.000 0.927 92 T HN 0.370 nan 8.240 nan 0.000 0.456 93 M N 3.638 123.229 119.600 -0.015 0.000 2.691 93 M HA 0.106 4.595 4.480 0.015 0.000 0.227 93 M C 1.263 177.628 176.300 0.109 0.000 1.120 93 M CA 0.645 55.982 55.300 0.061 0.000 1.034 93 M CB -0.779 31.715 32.600 -0.177 0.000 1.675 93 M HN 0.739 nan 8.290 nan 0.000 0.514 94 E N 0.036 120.286 120.200 0.082 0.000 2.435 94 E HA -0.067 4.292 4.350 0.015 0.000 0.195 94 E C 0.236 176.887 176.600 0.086 0.000 1.029 94 E CA 0.236 56.688 56.400 0.086 0.000 0.865 94 E CB 0.188 29.928 29.700 0.067 0.000 0.833 94 E HN 0.268 nan 8.360 nan 0.000 0.510 95 D N 0.418 120.882 120.400 0.106 0.000 2.427 95 D HA 0.072 4.721 4.640 0.015 0.000 0.226 95 D C 0.823 177.213 176.300 0.150 0.000 1.076 95 D CA -0.288 53.785 54.000 0.121 0.000 0.849 95 D CB 0.857 41.735 40.800 0.128 0.000 1.052 95 D HN -0.165 nan 8.370 nan 0.000 0.515 96 M N 2.099 121.759 119.600 0.100 0.000 2.557 96 M HA -0.047 4.442 4.480 0.015 0.000 0.259 96 M C 1.471 177.810 176.300 0.066 0.000 1.086 96 M CA 0.646 55.991 55.300 0.075 0.000 1.096 96 M CB -0.897 31.731 32.600 0.047 0.000 1.424 96 M HN 0.276 nan 8.290 nan 0.000 0.488 97 T N 0.732 115.338 114.554 0.087 0.000 2.809 97 T HA -0.078 4.281 4.350 0.015 0.000 0.260 97 T C 1.520 176.280 174.700 0.100 0.000 1.039 97 T CA 0.934 63.081 62.100 0.078 0.000 1.141 97 T CB -0.417 68.499 68.868 0.080 0.000 0.869 97 T HN 0.352 nan 8.240 nan 0.000 0.437 98 F N 2.776 122.750 119.950 0.039 0.000 2.095 98 F HA -0.073 4.463 4.527 0.014 0.000 0.298 98 F C 2.411 178.268 175.800 0.096 0.000 1.104 98 F CA 1.092 59.125 58.000 0.055 0.000 1.232 98 F CB -0.815 38.199 39.000 0.023 0.000 0.987 98 F HN 0.139 nan 8.300 nan 0.000 0.475 99 A N 0.007 122.713 122.820 -0.190 0.000 1.908 99 A HA -0.281 4.048 4.320 0.015 0.000 0.218 99 A C 2.291 179.786 177.584 -0.148 0.000 1.181 99 A CA 1.969 53.853 52.037 -0.256 0.000 0.627 99 A CB -1.119 17.873 19.000 -0.013 0.000 0.818 99 A HN 0.643 nan 8.150 nan 0.000 0.445 100 E N -0.714 119.438 120.200 -0.080 0.000 2.216 100 E HA -0.170 4.189 4.350 0.015 0.000 0.192 100 E C 2.035 178.590 176.600 -0.075 0.000 0.988 100 E CA 0.997 57.369 56.400 -0.047 0.000 0.834 100 E CB -0.071 29.619 29.700 -0.016 0.000 0.772 100 E HN 0.787 nan 8.360 nan 0.000 0.479 101 Q N -0.603 119.139 119.800 -0.097 0.000 2.250 101 Q HA -0.039 4.310 4.340 0.015 0.000 0.200 101 Q C 1.871 177.781 176.000 -0.150 0.000 0.941 101 Q CA 0.663 56.413 55.803 -0.089 0.000 0.872 101 Q CB -0.111 28.613 28.738 -0.024 0.000 0.965 101 Q HN 0.311 nan 8.270 nan 0.000 0.480 102 F N 0.885 120.570 119.950 -0.441 0.000 2.192 102 F HA -0.219 4.318 4.527 0.016 0.000 0.301 102 F C 1.677 177.328 175.800 -0.249 0.000 1.079 102 F CA 1.087 58.803 58.000 -0.475 0.000 1.303 102 F CB -0.083 38.314 39.000 -1.004 0.000 1.024 102 F HN -0.199 nan 8.300 nan 0.000 0.494 103 V N 0.465 120.096 119.914 -0.472 0.000 2.488 103 V HA -0.133 3.996 4.120 0.015 0.000 0.246 103 V C 2.766 178.659 176.094 -0.336 0.000 1.046 103 V CA 1.356 63.372 62.300 -0.474 0.000 1.053 103 V CB -1.203 30.518 31.823 -0.171 0.000 0.679 103 V HN 0.504 nan 8.190 nan 0.000 0.458 104 A N -0.563 122.121 122.820 -0.227 0.000 1.845 104 A HA -0.325 4.004 4.320 0.015 0.000 0.215 104 A C 2.228 179.701 177.584 -0.185 0.000 1.195 104 A CA 2.305 54.245 52.037 -0.163 0.000 0.616 104 A CB -0.654 18.280 19.000 -0.110 0.000 0.832 104 A HN 0.553 nan 8.150 nan 0.000 0.443 105 Q N -0.739 118.940 119.800 -0.202 0.000 2.030 105 Q HA -0.183 4.166 4.340 0.015 0.000 0.204 105 Q C 2.292 178.152 176.000 -0.234 0.000 0.986 105 Q CA 1.890 57.583 55.803 -0.183 0.000 0.843 105 Q CB -0.384 28.269 28.738 -0.141 0.000 0.904 105 Q HN 0.623 nan 8.270 nan 0.000 0.420 106 A N 0.388 122.982 122.820 -0.376 0.000 1.873 106 A HA -0.185 4.144 4.320 0.015 0.000 0.218 106 A C 2.283 179.725 177.584 -0.237 0.000 1.193 106 A CA 1.931 53.752 52.037 -0.361 0.000 0.629 106 A CB -1.569 17.044 19.000 -0.644 0.000 0.826 106 A HN 0.624 nan 8.150 nan 0.000 0.447 107 G N -0.734 107.927 108.800 -0.233 0.000 2.440 107 G HA2 -0.295 3.675 3.960 0.015 0.000 0.218 107 G HA3 -0.295 3.675 3.960 0.015 0.000 0.218 107 G C 1.677 176.498 174.900 -0.132 0.000 1.154 107 G CA 1.309 46.315 45.100 -0.157 0.000 0.767 107 G HN 0.585 nan 8.290 nan 0.000 0.552 108 K N -0.463 119.857 120.400 -0.134 0.000 2.057 108 K HA -0.017 4.312 4.320 0.015 0.000 0.206 108 K C 2.415 178.944 176.600 -0.118 0.000 1.050 108 K CA 0.907 57.127 56.287 -0.112 0.000 0.935 108 K CB -0.237 32.201 32.500 -0.103 0.000 0.715 108 K HN 0.245 nan 8.250 nan 0.000 0.439 109 L N 1.292 122.432 121.223 -0.138 0.000 1.970 109 L HA -0.164 4.185 4.340 0.015 0.000 0.212 109 L C 1.965 178.757 176.870 -0.130 0.000 1.071 109 L CA 1.907 56.657 54.840 -0.150 0.000 0.751 109 L CB -0.403 41.544 42.059 -0.186 0.000 0.889 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 M N -1.167 118.360 119.600 -0.122 0.000 2.619 110 M HA 0.150 4.639 4.480 0.015 0.000 0.251 110 M C 1.232 177.425 176.300 -0.179 0.000 1.106 110 M CA 0.832 56.045 55.300 -0.145 0.000 1.086 110 M CB -0.256 32.284 32.600 -0.100 0.000 1.465 110 M HN 0.560 nan 8.290 nan 0.000 0.506 111 G N 1.116 109.835 108.800 -0.134 0.000 2.147 111 G HA2 -0.065 3.904 3.960 0.015 0.000 0.244 111 G HA3 -0.065 3.904 3.960 0.015 0.000 0.244 111 G C 0.288 175.129 174.900 -0.098 0.000 1.005 111 G CA 0.036 45.068 45.100 -0.114 0.000 0.713 111 G HN 0.874 nan 8.290 nan 0.000 0.515 112 G N -1.853 106.890 108.800 -0.095 0.000 2.346 112 G HA2 0.525 4.494 3.960 0.015 0.000 0.294 112 G HA3 0.525 4.494 3.960 0.015 0.000 0.294 112 G C -1.426 173.434 174.900 -0.067 0.000 1.294 112 G CA -0.083 44.972 45.100 -0.074 0.000 0.962 112 G HN 1.747 nan 8.290 nan 0.000 0.508 113 L N -0.368 120.827 121.223 -0.046 0.000 2.565 113 L HA 0.711 5.060 4.340 0.015 0.000 0.261 113 L C -0.367 176.496 176.870 -0.011 0.000 0.932 113 L CA -0.433 54.389 54.840 -0.030 0.000 0.878 113 L CB 2.069 44.103 42.059 -0.041 0.000 1.333 113 L HN 0.657 nan 8.230 nan 0.000 0.409 114 D N 3.499 123.904 120.400 0.008 0.000 2.514 114 D HA 0.208 4.857 4.640 0.015 0.000 0.249 114 D C -0.081 176.232 176.300 0.022 0.000 1.036 114 D CA 0.589 54.599 54.000 0.016 0.000 0.911 114 D CB 0.974 41.792 40.800 0.030 0.000 1.145 114 D HN 0.414 nan 8.370 nan 0.000 0.495 115 M N 1.434 121.051 119.600 0.029 0.000 2.324 115 M HA 0.325 4.815 4.480 0.015 0.000 0.288 115 M C -2.190 174.128 176.300 0.030 0.000 1.097 115 M CA -0.821 54.498 55.300 0.031 0.000 0.928 115 M CB 2.792 35.415 32.600 0.039 0.000 1.648 115 M HN -0.144 nan 8.290 nan 0.000 0.460 116 L N 6.675 127.913 121.223 0.025 0.000 2.319 116 L HA 0.617 4.966 4.340 0.015 0.000 0.281 116 L C -1.760 175.108 176.870 -0.005 0.000 1.005 116 L CA -0.030 54.825 54.840 0.025 0.000 0.828 116 L CB 1.295 43.374 42.059 0.034 0.000 1.227 116 L HN 0.721 nan 8.230 nan 0.000 0.415 117 I N 6.768 127.334 120.570 -0.006 0.000 2.361 117 I HA 0.252 4.431 4.170 0.015 0.000 0.282 117 I C -0.555 175.499 176.117 -0.106 0.000 1.075 117 I CA -0.364 60.907 61.300 -0.048 0.000 1.205 117 I CB 0.719 38.708 38.000 -0.019 0.000 1.406 117 I HN 0.478 nan 8.210 nan 0.000 0.481 118 L N 5.942 127.023 121.223 -0.237 0.000 2.369 118 L HA 0.222 4.571 4.340 0.015 0.000 0.279 118 L C 0.712 177.315 176.870 -0.446 0.000 1.108 118 L CA 0.253 54.776 54.840 -0.528 0.000 0.852 118 L CB 0.227 41.706 42.059 -0.967 0.000 1.169 118 L HN 0.636 nan 8.230 nan 0.000 0.452 119 N N 0.712 119.251 118.700 -0.269 0.000 2.113 119 N HA -0.056 4.693 4.740 0.015 0.000 0.236 119 N C 0.457 176.007 175.510 0.068 0.000 1.263 119 N CA -0.357 52.670 53.050 -0.038 0.000 0.831 119 N CB 0.477 38.961 38.487 -0.005 0.000 1.259 119 N HN 0.671 nan 8.380 nan 0.000 0.469 120 H N 1.243 120.370 119.070 0.095 0.000 2.771 120 H HA 0.329 4.895 4.556 0.016 0.000 0.364 120 H C 0.254 175.734 175.328 0.253 0.000 1.133 120 H CA 0.261 56.395 56.048 0.144 0.000 1.423 120 H CB 0.772 30.590 29.762 0.095 0.000 1.425 120 H HN 0.299 nan 8.280 nan 0.000 0.606 121 I N -1.496 119.220 120.570 0.243 0.000 3.095 121 I HA 0.359 4.538 4.170 0.015 0.000 0.310 121 I C -0.181 176.074 176.117 0.231 0.000 1.196 121 I CA -1.216 60.206 61.300 0.203 0.000 0.985 121 I CB 2.376 40.502 38.000 0.209 0.000 1.250 121 I HN 0.533 nan 8.210 nan 0.000 0.446 122 T N 1.636 116.316 114.554 0.210 0.000 2.899 122 T HA 0.254 4.613 4.350 0.015 0.000 0.295 122 T C 0.120 174.933 174.700 0.188 0.000 1.033 122 T CA -0.188 62.028 62.100 0.193 0.000 1.084 122 T CB 0.024 69.005 68.868 0.189 0.000 0.979 122 T HN 0.648 nan 8.240 nan 0.000 0.532 123 N N 2.869 121.658 118.700 0.149 0.000 2.359 123 N HA 0.148 4.897 4.740 0.015 0.000 0.261 123 N C -0.522 175.074 175.510 0.143 0.000 1.267 123 N CA 0.568 53.686 53.050 0.113 0.000 0.864 123 N CB 0.381 38.910 38.487 0.070 0.000 1.063 123 N HN 0.540 nan 8.380 nan 0.000 0.474 124 T N -0.131 114.488 114.554 0.109 0.000 2.900 124 T HA 0.716 5.075 4.350 0.015 0.000 0.295 124 T C -0.254 174.452 174.700 0.009 0.000 1.044 124 T CA -0.946 61.225 62.100 0.118 0.000 0.995 124 T CB 1.415 70.372 68.868 0.148 0.000 1.072 124 T HN 0.456 nan 8.240 nan 0.000 0.473 125 S N 1.240 116.934 115.700 -0.010 0.000 2.740 125 S HA 0.756 5.236 4.470 0.015 0.000 0.300 125 S C -0.922 173.673 174.600 -0.007 0.000 1.147 125 S CA -1.163 57.021 58.200 -0.028 0.000 0.871 125 S CB 0.873 64.052 63.200 -0.036 0.000 1.173 125 S HN 0.588 nan 8.310 nan 0.000 0.510 126 L N 2.981 124.196 121.223 -0.013 0.000 2.268 126 L HA 0.497 4.847 4.340 0.015 0.000 0.289 126 L C -0.491 176.398 176.870 0.030 0.000 1.064 126 L CA -0.325 54.518 54.840 0.006 0.000 0.824 126 L CB -0.240 41.810 42.059 -0.015 0.000 1.202 126 L HN 0.774 nan 8.230 nan 0.000 0.433 127 N N 4.059 122.804 118.700 0.075 0.000 2.591 127 N HA 0.379 5.129 4.740 0.015 0.000 0.263 127 N C -1.114 174.490 175.510 0.156 0.000 1.308 127 N CA -0.891 52.217 53.050 0.097 0.000 0.837 127 N CB 1.808 40.355 38.487 0.100 0.000 1.548 127 N HN 0.248 nan 8.380 nan 0.000 0.493 128 L N 0.678 121.994 121.223 0.154 0.000 2.416 128 L HA 0.254 4.603 4.340 0.015 0.000 0.272 128 L C 0.486 177.526 176.870 0.283 0.000 1.161 128 L CA -0.665 54.286 54.840 0.186 0.000 0.845 128 L CB -0.006 42.132 42.059 0.132 0.000 1.119 128 L HN 0.505 nan 8.230 nan 0.000 0.464 129 F N 4.471 124.472 119.950 0.086 0.000 2.608 129 F HA -0.033 4.497 4.527 0.005 0.000 0.380 129 F C 1.193 177.010 175.800 0.029 0.000 1.083 129 F CA -0.063 57.931 58.000 -0.010 0.000 1.266 129 F CB -0.034 38.943 39.000 -0.038 0.000 1.076 129 F HN 0.501 nan 8.300 nan 0.000 0.574 130 H N 3.489 122.150 119.070 -0.682 0.000 2.767 130 H HA 0.256 4.819 4.556 0.011 0.000 0.235 130 H C -0.431 174.532 175.328 -0.608 0.000 1.256 130 H CA -0.097 55.667 56.048 -0.473 0.000 0.957 130 H CB -0.218 29.413 29.762 -0.219 0.000 2.117 130 H HN 0.719 nan 8.280 nan 0.000 0.602 131 D N 1.278 120.903 120.400 -1.291 0.000 2.981 131 D HA -0.147 4.503 4.640 0.015 0.000 0.203 131 D C -0.314 175.672 176.300 -0.523 0.000 1.049 131 D CA 1.393 54.960 54.000 -0.722 0.000 1.003 131 D CB -1.332 39.325 40.800 -0.238 0.000 1.085 131 D HN 0.777 nan 8.370 nan 0.000 0.432 132 D N 1.202 121.110 120.400 -0.819 0.000 2.551 132 D HA 0.112 4.761 4.640 0.015 0.000 0.223 132 D C 1.620 177.837 176.300 -0.137 0.000 1.144 132 D CA -0.410 53.358 54.000 -0.387 0.000 1.025 132 D CB -0.453 40.015 40.800 -0.553 0.000 1.085 132 D HN 0.311 nan 8.370 nan 0.000 0.506 133 I N 0.948 121.550 120.570 0.053 0.000 2.361 133 I HA -0.316 3.863 4.170 0.015 0.000 0.251 133 I C 2.190 178.352 176.117 0.074 0.000 1.133 133 I CA 1.104 62.480 61.300 0.128 0.000 1.413 133 I CB -0.462 37.620 38.000 0.135 0.000 1.073 133 I HN 0.412 nan 8.210 nan 0.000 0.424 134 H N -0.582 118.549 119.070 0.102 0.000 2.352 134 H HA -0.257 4.311 4.556 0.019 0.000 0.299 134 H C 2.351 177.767 175.328 0.146 0.000 1.097 134 H CA 2.055 58.165 56.048 0.103 0.000 1.311 134 H CB -0.854 28.963 29.762 0.091 0.000 1.377 134 H HN 0.412 nan 8.280 nan 0.000 0.504 135 H N 0.719 119.477 119.070 -0.521 0.000 2.387 135 H HA -0.079 4.483 4.556 0.011 0.000 0.299 135 H C 1.999 177.294 175.328 -0.055 0.000 1.090 135 H CA 1.421 57.333 56.048 -0.226 0.000 1.332 135 H CB 0.251 29.848 29.762 -0.275 0.000 1.386 135 H HN 0.341 nan 8.280 nan 0.000 0.516 136 V N 1.205 121.031 119.914 -0.147 0.000 2.343 136 V HA -0.238 3.891 4.120 0.015 0.000 0.247 136 V C 2.728 178.755 176.094 -0.111 0.000 1.051 136 V CA 2.144 64.342 62.300 -0.169 0.000 1.036 136 V CB -0.617 31.151 31.823 -0.090 0.000 0.654 136 V HN 0.384 nan 8.190 nan 0.000 0.451 137 R N 0.395 120.876 120.500 -0.032 0.000 2.073 137 R HA -0.144 4.206 4.340 0.015 0.000 0.229 137 R C 2.440 178.754 176.300 0.024 0.000 1.120 137 R CA 1.688 57.793 56.100 0.007 0.000 0.967 137 R CB -0.258 30.070 30.300 0.047 0.000 0.862 137 R HN 0.450 nan 8.270 nan 0.000 0.436 138 K N 0.034 120.463 120.400 0.049 0.000 2.063 138 K HA -0.117 4.212 4.320 0.015 0.000 0.208 138 K C 1.912 178.537 176.600 0.043 0.000 1.048 138 K CA 1.963 58.297 56.287 0.078 0.000 0.928 138 K CB -0.022 32.565 32.500 0.146 0.000 0.713 138 K HN 0.126 nan 8.250 nan 0.000 0.442 139 S N 0.615 116.289 115.700 -0.044 0.000 2.368 139 S HA -0.124 4.355 4.470 0.015 0.000 0.225 139 S C 1.864 176.445 174.600 -0.032 0.000 1.030 139 S CA 1.300 59.460 58.200 -0.067 0.000 0.999 139 S CB -0.124 62.951 63.200 -0.209 0.000 0.844 139 S HN 0.281 nan 8.310 nan 0.000 0.459 140 M N 1.450 121.035 119.600 -0.025 0.000 2.108 140 M HA -0.046 4.443 4.480 0.015 0.000 0.261 140 M C 2.068 178.430 176.300 0.104 0.000 1.066 140 M CA 1.302 56.629 55.300 0.045 0.000 1.107 140 M CB -1.445 31.171 32.600 0.027 0.000 1.356 140 M HN 0.227 nan 8.290 nan 0.000 0.406 141 E N 0.054 120.297 120.200 0.072 0.000 2.038 141 E HA -0.125 4.234 4.350 0.015 0.000 0.195 141 E C 2.341 178.995 176.600 0.089 0.000 1.000 141 E CA 1.346 57.791 56.400 0.075 0.000 0.803 141 E CB -0.432 29.313 29.700 0.075 0.000 0.750 141 E HN 0.333 nan 8.360 nan 0.000 0.448 142 V N 2.043 122.021 119.914 0.106 0.000 2.331 142 V HA -0.163 3.966 4.120 0.015 0.000 0.242 142 V C 1.867 178.030 176.094 0.114 0.000 1.034 142 V CA 1.530 63.941 62.300 0.185 0.000 1.027 142 V CB -0.500 31.443 31.823 0.201 0.000 0.667 142 V HN 0.143 nan 8.190 nan 0.000 0.457 143 N N -0.314 118.362 118.700 -0.040 0.000 2.188 143 N HA -0.111 4.638 4.740 0.015 0.000 0.184 143 N C 1.459 176.602 175.510 -0.612 0.000 1.018 143 N CA 1.630 54.490 53.050 -0.317 0.000 0.858 143 N CB -0.249 38.112 38.487 -0.210 0.000 0.989 143 N HN 0.570 nan 8.380 nan 0.000 0.426 144 F N 0.118 119.837 119.950 -0.384 0.000 2.482 144 F HA 0.343 4.881 4.527 0.020 0.000 0.278 144 F C 1.902 177.621 175.800 -0.135 0.000 0.969 144 F CA 0.013 57.821 58.000 -0.321 0.000 1.223 144 F CB -0.579 38.302 39.000 -0.198 0.000 1.140 144 F HN -0.165 nan 8.300 nan 0.000 0.672 145 L N 0.662 121.656 121.223 -0.383 0.000 2.083 145 L HA -0.181 4.168 4.340 0.015 0.000 0.209 145 L C 2.736 179.473 176.870 -0.221 0.000 1.083 145 L CA 1.648 56.205 54.840 -0.471 0.000 0.752 145 L CB -0.590 41.387 42.059 -0.138 0.000 0.899 145 L HN 0.465 nan 8.230 nan 0.000 0.433 146 S N -1.315 114.389 115.700 0.007 0.000 2.399 146 S HA -0.234 4.245 4.470 0.015 0.000 0.231 146 S C 1.943 176.690 174.600 0.245 0.000 1.022 146 S CA 0.868 59.161 58.200 0.156 0.000 0.983 146 S CB -0.666 62.719 63.200 0.308 0.000 0.803 146 S HN 0.347 nan 8.310 nan 0.000 0.480 147 Y N 1.998 122.285 120.300 -0.022 0.000 2.224 147 Y HA 0.013 4.574 4.550 0.018 0.000 0.289 147 Y C 2.753 178.709 175.900 0.094 0.000 1.146 147 Y CA 0.119 58.254 58.100 0.057 0.000 1.182 147 Y CB -0.984 37.508 38.460 0.054 0.000 0.983 147 Y HN 0.161 nan 8.280 nan 0.000 0.524 148 V N -1.401 118.504 119.914 -0.014 0.000 2.358 148 V HA -0.231 3.898 4.120 0.015 0.000 0.246 148 V C 2.329 178.396 176.094 -0.044 0.000 1.047 148 V CA 1.433 63.620 62.300 -0.188 0.000 1.035 148 V CB -1.000 30.407 31.823 -0.694 0.000 0.658 148 V HN 0.177 nan 8.190 nan 0.000 0.452 149 V N -0.135 119.755 119.914 -0.040 0.000 2.343 149 V HA -0.261 3.868 4.120 0.015 0.000 0.247 149 V C 2.351 178.471 176.094 0.044 0.000 1.051 149 V CA 1.953 64.254 62.300 0.002 0.000 1.036 149 V CB -0.536 31.291 31.823 0.006 0.000 0.654 149 V HN 0.437 nan 8.190 nan 0.000 0.451 150 L N -0.506 120.765 121.223 0.080 0.000 2.042 150 L HA -0.202 4.147 4.340 0.015 0.000 0.210 150 L C 2.626 179.558 176.870 0.103 0.000 1.076 150 L CA 2.018 56.916 54.840 0.096 0.000 0.749 150 L CB -0.877 41.251 42.059 0.114 0.000 0.893 150 L HN 0.356 nan 8.230 nan 0.000 0.432 151 T N -0.709 113.936 114.554 0.151 0.000 2.701 151 T HA -0.155 4.204 4.350 0.015 0.000 0.263 151 T C 2.004 176.785 174.700 0.134 0.000 1.040 151 T CA 1.389 63.605 62.100 0.193 0.000 1.147 151 T CB -0.197 68.868 68.868 0.328 0.000 0.865 151 T HN 0.037 nan 8.240 nan 0.000 0.426 152 V N 1.942 121.918 119.914 0.104 0.000 2.282 152 V HA -0.256 3.873 4.120 0.015 0.000 0.249 152 V C 2.888 179.009 176.094 0.045 0.000 1.057 152 V CA 1.941 64.284 62.300 0.073 0.000 1.032 152 V CB -1.261 30.591 31.823 0.047 0.000 0.645 152 V HN 0.556 nan 8.190 nan 0.000 0.447 153 A N -0.484 122.355 122.820 0.032 0.000 1.978 153 A HA -0.080 4.249 4.320 0.015 0.000 0.220 153 A C 2.224 179.804 177.584 -0.005 0.000 1.170 153 A CA 2.213 54.252 52.037 0.004 0.000 0.636 153 A CB -0.528 18.468 19.000 -0.008 0.000 0.810 153 A HN 0.649 nan 8.150 nan 0.000 0.448 154 A N -1.626 121.203 122.820 0.016 0.000 2.220 154 A HA 0.371 4.700 4.320 0.015 0.000 0.211 154 A C 1.806 179.394 177.584 0.007 0.000 1.176 154 A CA 0.689 52.727 52.037 0.002 0.000 0.834 154 A CB -0.309 18.702 19.000 0.019 0.000 0.868 154 A HN 0.428 nan 8.150 nan 0.000 0.488 155 L N 0.819 122.056 121.223 0.024 0.000 2.042 155 L HA -0.061 4.288 4.340 0.015 0.000 0.210 155 L C -0.831 176.020 176.870 -0.031 0.000 1.076 155 L CA 2.415 57.259 54.840 0.007 0.000 0.749 155 L CB -1.024 41.054 42.059 0.033 0.000 0.893 155 L HN 0.167 nan 8.230 nan 0.000 0.432 156 P HA -0.161 nan 4.420 nan 0.000 0.216 156 P C 2.038 179.314 177.300 -0.041 0.000 1.153 156 P CA 1.682 64.760 63.100 -0.036 0.000 0.848 156 P CB -0.076 31.606 31.700 -0.030 0.000 0.787 157 M N -1.655 117.921 119.600 -0.039 0.000 2.175 157 M HA -0.111 4.379 4.480 0.015 0.000 0.264 157 M C 2.013 178.290 176.300 -0.038 0.000 1.063 157 M CA 1.676 56.951 55.300 -0.042 0.000 1.119 157 M CB -0.796 31.775 32.600 -0.048 0.000 1.377 157 M HN -0.078 nan 8.290 nan 0.000 0.415 158 L N -0.318 120.884 121.223 -0.035 0.000 2.072 158 L HA -0.177 4.172 4.340 0.015 0.000 0.205 158 L C 2.367 179.204 176.870 -0.055 0.000 1.079 158 L CA 1.195 56.014 54.840 -0.035 0.000 0.752 158 L CB -0.633 41.413 42.059 -0.021 0.000 0.906 158 L HN 0.203 nan 8.230 nan 0.000 0.436 159 K N -0.185 120.168 120.400 -0.077 0.000 2.074 159 K HA -0.292 4.037 4.320 0.015 0.000 0.209 159 K C 2.221 178.784 176.600 -0.062 0.000 1.048 159 K CA 1.717 57.949 56.287 -0.092 0.000 0.926 159 K CB -0.179 32.262 32.500 -0.099 0.000 0.713 159 K HN 0.106 nan 8.250 nan 0.000 0.444 160 Q N 0.704 120.474 119.800 -0.050 0.000 2.170 160 Q HA -0.098 4.251 4.340 0.015 0.000 0.203 160 Q C 1.552 177.533 176.000 -0.033 0.000 0.976 160 Q CA 1.957 57.736 55.803 -0.039 0.000 0.858 160 Q CB 0.082 28.798 28.738 -0.037 0.000 0.907 160 Q HN 0.321 nan 8.270 nan 0.000 0.433 161 S N -1.559 114.122 115.700 -0.031 0.000 2.559 161 S HA 0.180 4.659 4.470 0.015 0.000 0.226 161 S C 0.028 174.617 174.600 -0.018 0.000 1.000 161 S CA -0.067 58.120 58.200 -0.021 0.000 0.948 161 S CB 0.001 63.191 63.200 -0.017 0.000 0.870 161 S HN 0.366 nan 8.310 nan 0.000 0.497 162 N N 2.132 120.815 118.700 -0.028 0.000 2.699 162 N HA -0.117 4.632 4.740 0.015 0.000 0.256 162 N C 0.495 175.997 175.510 -0.013 0.000 0.993 162 N CA 0.957 53.991 53.050 -0.027 0.000 0.759 162 N CB -1.554 36.920 38.487 -0.020 0.000 0.906 162 N HN 0.720 nan 8.380 nan 0.000 0.541 163 G N -1.168 107.624 108.800 -0.013 0.000 2.624 163 G HA2 0.628 4.597 3.960 0.015 0.000 0.217 163 G HA3 0.628 4.597 3.960 0.015 0.000 0.217 163 G C -0.308 174.601 174.900 0.015 0.000 1.506 163 G CA 0.168 45.271 45.100 0.004 0.000 1.072 163 G HN 0.301 nan 8.290 nan 0.000 0.568 164 S N -1.417 114.298 115.700 0.026 0.000 2.537 164 S HA 0.487 4.966 4.470 0.015 0.000 0.271 164 S C -1.077 173.550 174.600 0.046 0.000 1.148 164 S CA -0.435 57.789 58.200 0.040 0.000 0.868 164 S CB 1.708 64.928 63.200 0.033 0.000 1.115 164 S HN 0.495 nan 8.310 nan 0.000 0.461 165 I N 1.797 122.406 120.570 0.066 0.000 2.404 165 I HA 0.589 4.768 4.170 0.015 0.000 0.293 165 I C -1.017 175.095 176.117 -0.009 0.000 0.992 165 I CA -0.959 60.372 61.300 0.051 0.000 1.149 165 I CB 1.772 39.857 38.000 0.142 0.000 1.315 165 I HN 0.291 nan 8.210 nan 0.000 0.446 166 V N 6.717 126.592 119.914 -0.064 0.000 2.444 166 V HA 0.414 4.543 4.120 0.015 0.000 0.294 166 V C -0.224 175.772 176.094 -0.164 0.000 1.022 166 V CA -0.723 61.521 62.300 -0.092 0.000 0.850 166 V CB 1.970 33.754 31.823 -0.065 0.000 0.992 166 V HN 0.397 nan 8.190 nan 0.000 0.426 167 V N 5.367 125.170 119.914 -0.184 0.000 2.417 167 V HA 0.416 4.545 4.120 0.015 0.000 0.291 167 V C -0.070 175.990 176.094 -0.058 0.000 1.024 167 V CA -0.633 61.553 62.300 -0.190 0.000 0.861 167 V CB 1.992 33.607 31.823 -0.346 0.000 0.985 167 V HN 0.633 nan 8.190 nan 0.000 0.436 168 V N 4.580 124.502 119.914 0.013 0.000 2.385 168 V HA 0.471 4.600 4.120 0.015 0.000 0.269 168 V C 0.421 176.556 176.094 0.069 0.000 1.043 168 V CA 0.371 62.693 62.300 0.037 0.000 0.906 168 V CB 1.143 32.987 31.823 0.036 0.000 0.995 168 V HN 0.941 nan 8.190 nan 0.000 0.467 169 S N 3.563 119.292 115.700 0.048 0.000 2.855 169 S HA 0.871 5.350 4.470 0.015 0.000 0.308 169 S C -0.245 174.402 174.600 0.078 0.000 1.077 169 S CA -0.388 57.830 58.200 0.029 0.000 0.896 169 S CB 2.006 65.203 63.200 -0.004 0.000 1.339 169 S HN 0.752 nan 8.310 nan 0.000 0.602 170 S N 0.397 116.142 115.700 0.075 0.000 2.638 170 S HA 0.454 4.933 4.470 0.015 0.000 0.274 170 S C 0.571 175.254 174.600 0.139 0.000 1.157 170 S CA -0.766 57.526 58.200 0.153 0.000 0.826 170 S CB 0.846 64.221 63.200 0.291 0.000 1.139 170 S HN 0.530 nan 8.310 nan 0.000 0.474 171 L N 1.097 122.431 121.223 0.185 0.000 2.081 171 L HA -0.138 4.211 4.340 0.015 0.000 0.212 171 L C 2.473 179.530 176.870 0.311 0.000 1.080 171 L CA 2.330 57.305 54.840 0.226 0.000 0.754 171 L CB -1.546 40.682 42.059 0.281 0.000 0.893 171 L HN 0.964 nan 8.230 nan 0.000 0.433 172 A N -0.653 122.406 122.820 0.397 0.000 2.216 172 A HA 0.024 4.353 4.320 0.015 0.000 0.214 172 A C 2.031 179.804 177.584 0.315 0.000 1.160 172 A CA 1.135 53.449 52.037 0.462 0.000 0.725 172 A CB -0.692 18.642 19.000 0.555 0.000 0.784 172 A HN 0.454 nan 8.150 nan 0.000 0.472 173 G N -1.788 107.054 108.800 0.070 0.000 3.141 173 G HA2 0.227 4.196 3.960 0.015 0.000 0.218 173 G HA3 0.227 4.196 3.960 0.015 0.000 0.218 173 G C 1.131 175.569 174.900 -0.770 0.000 1.170 173 G CA 0.125 45.078 45.100 -0.245 0.000 0.769 173 G HN 0.273 nan 8.290 nan 0.000 0.546 174 K N -0.611 119.507 120.400 -0.470 0.000 2.585 174 K HA 0.218 4.547 4.320 0.015 0.000 0.210 174 K C 0.259 176.791 176.600 -0.113 0.000 1.504 174 K CA 0.440 56.477 56.287 -0.415 0.000 1.029 174 K CB 1.418 33.816 32.500 -0.170 0.000 1.332 174 K HN 0.302 nan 8.250 nan 0.000 0.569 175 V N -2.059 117.893 119.914 0.064 0.000 3.159 175 V HA 0.844 4.974 4.120 0.015 0.000 0.308 175 V C -1.017 175.053 176.094 -0.041 0.000 1.190 175 V CA -1.530 60.778 62.300 0.013 0.000 1.037 175 V CB 1.732 33.436 31.823 -0.199 0.000 1.060 175 V HN 0.002 nan 8.190 nan 0.000 0.437 176 A N 1.597 124.295 122.820 -0.204 0.000 2.289 176 A HA 0.841 5.170 4.320 0.015 0.000 0.298 176 A C -1.093 176.267 177.584 -0.373 0.000 1.208 176 A CA -0.322 51.597 52.037 -0.197 0.000 0.845 176 A CB -0.061 18.852 19.000 -0.145 0.000 1.125 176 A HN 0.913 nan 8.150 nan 0.000 0.517 177 Y N 2.496 122.839 120.300 0.073 0.000 2.499 177 Y HA 0.541 5.095 4.550 0.006 0.000 0.347 177 Y C -1.866 174.064 175.900 0.050 0.000 0.987 177 Y CA -1.991 56.146 58.100 0.061 0.000 1.044 177 Y CB 2.064 40.569 38.460 0.076 0.000 1.245 177 Y HN 0.565 nan 8.280 nan 0.000 0.461 178 P HA 0.226 nan 4.420 nan 0.000 0.277 178 P C -0.146 177.234 177.300 0.134 0.000 1.240 178 P CA -0.161 63.022 63.100 0.138 0.000 0.798 178 P CB 1.295 33.060 31.700 0.109 0.000 0.979 179 M N -1.307 118.365 119.600 0.120 0.000 2.961 179 M HA -0.179 4.310 4.480 0.015 0.000 0.198 179 M C 0.344 176.718 176.300 0.123 0.000 0.610 179 M CA 1.120 56.488 55.300 0.113 0.000 0.755 179 M CB -2.330 30.316 32.600 0.076 0.000 2.707 179 M HN 0.299 nan 8.290 nan 0.000 0.299 180 V N -3.439 116.563 119.914 0.147 0.000 2.841 180 V HA 0.747 4.876 4.120 0.015 0.000 0.363 180 V C 1.337 177.543 176.094 0.187 0.000 1.330 180 V CA 0.305 62.712 62.300 0.178 0.000 1.207 180 V CB 0.169 32.113 31.823 0.202 0.000 1.318 180 V HN 0.339 nan 8.190 nan 0.000 0.603 181 A N 1.775 124.666 122.820 0.118 0.000 1.841 181 A HA 0.060 4.389 4.320 0.015 0.000 0.216 181 A C 2.475 180.034 177.584 -0.042 0.000 1.199 181 A CA 2.626 54.663 52.037 0.001 0.000 0.621 181 A CB -0.993 17.952 19.000 -0.092 0.000 0.835 181 A HN 1.307 nan 8.150 nan 0.000 0.445 182 A N -1.561 121.234 122.820 -0.043 0.000 1.892 182 A HA -0.211 4.119 4.320 0.015 0.000 0.218 182 A C 2.190 179.738 177.584 -0.060 0.000 1.188 182 A CA 2.025 53.983 52.037 -0.132 0.000 0.631 182 A CB -1.026 17.796 19.000 -0.296 0.000 0.822 182 A HN 0.827 nan 8.150 nan 0.000 0.447 183 Y N 1.468 121.726 120.300 -0.069 0.000 2.097 183 Y HA -0.240 4.314 4.550 0.007 0.000 0.282 183 Y C 2.778 178.693 175.900 0.025 0.000 1.152 183 Y CA 2.091 60.184 58.100 -0.011 0.000 1.136 183 Y CB -0.432 38.060 38.460 0.054 0.000 0.975 183 Y HN 0.322 nan 8.280 nan 0.000 0.498 184 S N 0.543 116.323 115.700 0.133 0.000 2.382 184 S HA -0.224 4.255 4.470 0.015 0.000 0.228 184 S C 2.270 176.907 174.600 0.062 0.000 1.027 184 S CA 0.999 59.278 58.200 0.132 0.000 0.991 184 S CB -0.908 62.403 63.200 0.185 0.000 0.823 184 S HN 0.649 nan 8.310 nan 0.000 0.469 185 A N 2.178 124.956 122.820 -0.070 0.000 1.883 185 A HA -0.154 4.175 4.320 0.015 0.000 0.217 185 A C 2.443 179.953 177.584 -0.122 0.000 1.186 185 A CA 2.232 54.187 52.037 -0.137 0.000 0.624 185 A CB -1.169 17.719 19.000 -0.187 0.000 0.822 185 A HN 0.643 nan 8.150 nan 0.000 0.444 186 S N -0.467 115.138 115.700 -0.158 0.000 2.368 186 S HA -0.148 4.331 4.470 0.015 0.000 0.224 186 S C 1.853 176.351 174.600 -0.171 0.000 1.029 186 S CA 1.375 59.469 58.200 -0.177 0.000 0.988 186 S CB -0.255 62.842 63.200 -0.172 0.000 0.838 186 S HN 0.444 nan 8.310 nan 0.000 0.462 187 K N 0.696 120.966 120.400 -0.217 0.000 2.103 187 K HA 0.151 4.480 4.320 0.015 0.000 0.204 187 K C 1.721 178.284 176.600 -0.062 0.000 1.052 187 K CA 0.817 56.992 56.287 -0.187 0.000 0.945 187 K CB -0.824 31.493 32.500 -0.305 0.000 0.722 187 K HN 0.491 nan 8.250 nan 0.000 0.443 188 F N 1.695 121.558 119.950 -0.144 0.000 2.102 188 F HA -0.240 4.303 4.527 0.027 0.000 0.298 188 F C 2.499 178.229 175.800 -0.117 0.000 1.105 188 F CA 1.342 59.281 58.000 -0.103 0.000 1.239 188 F CB -0.457 38.474 39.000 -0.115 0.000 0.991 188 F HN 0.032 nan 8.300 nan 0.000 0.474 189 A N 0.384 123.179 122.820 -0.042 0.000 1.903 189 A HA -0.245 4.084 4.320 0.015 0.000 0.219 189 A C 2.223 179.778 177.584 -0.049 0.000 1.191 189 A CA 1.973 53.806 52.037 -0.340 0.000 0.638 189 A CB -1.255 17.194 19.000 -0.918 0.000 0.823 189 A HN 0.422 nan 8.150 nan 0.000 0.451 190 L N -0.756 120.569 121.223 0.169 0.000 2.012 190 L HA -0.229 4.120 4.340 0.015 0.000 0.210 190 L C 2.541 179.663 176.870 0.421 0.000 1.073 190 L CA 1.784 56.911 54.840 0.477 0.000 0.748 190 L CB -0.621 41.588 42.059 0.249 0.000 0.891 190 L HN 0.466 nan 8.230 nan 0.000 0.431 191 D N 0.051 120.552 120.400 0.169 0.000 2.097 191 D HA -0.153 4.496 4.640 0.015 0.000 0.195 191 D C 2.077 178.456 176.300 0.132 0.000 0.989 191 D CA 1.627 55.689 54.000 0.103 0.000 0.827 191 D CB -0.182 40.580 40.800 -0.063 0.000 0.966 191 D HN 0.228 nan 8.370 nan 0.000 0.456 192 G N -0.762 108.108 108.800 0.116 0.000 2.418 192 G HA2 -0.249 3.720 3.960 0.015 0.000 0.217 192 G HA3 -0.249 3.720 3.960 0.015 0.000 0.217 192 G C 1.659 176.634 174.900 0.125 0.000 1.158 192 G CA 0.674 45.830 45.100 0.094 0.000 0.771 192 G HN 0.375 nan 8.290 nan 0.000 0.545 193 F N 0.366 120.373 119.950 0.095 0.000 2.074 193 F HA 0.148 4.683 4.527 0.014 0.000 0.293 193 F C 2.288 178.060 175.800 -0.047 0.000 1.116 193 F CA 1.218 59.252 58.000 0.056 0.000 1.212 193 F CB -0.086 39.043 39.000 0.215 0.000 0.998 193 F HN 0.096 nan 8.300 nan 0.000 0.471 194 F N 0.242 120.289 119.950 0.161 0.000 2.293 194 F HA -0.133 4.402 4.527 0.013 0.000 0.300 194 F C 2.554 178.290 175.800 -0.108 0.000 1.086 194 F CA 1.333 59.336 58.000 0.005 0.000 1.375 194 F CB -0.718 38.385 39.000 0.172 0.000 1.045 194 F HN -0.074 nan 8.300 nan 0.000 0.516 195 S N -1.017 114.731 115.700 0.080 0.000 2.371 195 S HA -0.182 4.297 4.470 0.015 0.000 0.224 195 S C 2.257 176.793 174.600 -0.106 0.000 1.029 195 S CA 1.169 59.370 58.200 0.001 0.000 0.978 195 S CB -0.488 62.725 63.200 0.021 0.000 0.833 195 S HN 0.381 nan 8.310 nan 0.000 0.466 196 S N 2.316 117.916 115.700 -0.167 0.000 2.353 196 S HA -0.123 4.356 4.470 0.015 0.000 0.222 196 S C 2.013 176.402 174.600 -0.352 0.000 1.035 196 S CA 1.570 59.631 58.200 -0.232 0.000 1.025 196 S CB -0.650 62.405 63.200 -0.242 0.000 0.902 196 S HN 0.624 nan 8.310 nan 0.000 0.440 197 I N -0.362 119.872 120.570 -0.561 0.000 2.361 197 I HA -0.077 4.103 4.170 0.015 0.000 0.251 197 I C 2.539 178.240 176.117 -0.694 0.000 1.133 197 I CA 1.481 62.355 61.300 -0.711 0.000 1.413 197 I CB -0.533 36.910 38.000 -0.927 0.000 1.073 197 I HN 0.236 nan 8.210 nan 0.000 0.424 198 R N 1.660 121.926 120.500 -0.390 0.000 2.083 198 R HA -0.162 4.188 4.340 0.015 0.000 0.237 198 R C 2.252 178.460 176.300 -0.153 0.000 1.137 198 R CA 1.538 57.515 56.100 -0.205 0.000 0.951 198 R CB -0.071 30.199 30.300 -0.050 0.000 0.851 198 R HN 0.334 nan 8.270 nan 0.000 0.434 199 K N 1.010 121.320 120.400 -0.151 0.000 2.032 199 K HA -0.183 4.146 4.320 0.015 0.000 0.209 199 K C 1.938 178.474 176.600 -0.106 0.000 1.048 199 K CA 1.833 58.057 56.287 -0.106 0.000 0.927 199 K CB -0.439 32.001 32.500 -0.100 0.000 0.712 199 K HN 0.448 nan 8.250 nan 0.000 0.441 200 E N -0.238 119.853 120.200 -0.182 0.000 2.130 200 E HA -0.205 4.154 4.350 0.015 0.000 0.196 200 E C 2.020 178.632 176.600 0.020 0.000 0.998 200 E CA 1.267 57.587 56.400 -0.133 0.000 0.806 200 E CB -0.241 29.321 29.700 -0.230 0.000 0.738 200 E HN 0.314 nan 8.360 nan 0.000 0.459 201 Y N 0.912 121.185 120.300 -0.045 0.000 2.286 201 Y HA -0.065 4.495 4.550 0.016 0.000 0.293 201 Y C 2.653 178.537 175.900 -0.026 0.000 1.124 201 Y CA 0.401 58.483 58.100 -0.029 0.000 1.178 201 Y CB -0.760 37.690 38.460 -0.017 0.000 1.010 201 Y HN -0.065 nan 8.280 nan 0.000 0.536 202 S N 0.239 116.016 115.700 0.129 0.000 2.369 202 S HA -0.231 4.248 4.470 0.015 0.000 0.225 202 S C 2.304 176.925 174.600 0.035 0.000 1.043 202 S CA 2.251 60.483 58.200 0.054 0.000 1.074 202 S CB -1.119 62.085 63.200 0.007 0.000 0.962 202 S HN 0.444 nan 8.310 nan 0.000 0.433 203 V N 0.994 120.923 119.914 0.025 0.000 2.591 203 V HA 0.067 4.196 4.120 0.015 0.000 0.249 203 V C 1.694 177.800 176.094 0.020 0.000 1.053 203 V CA 1.553 63.857 62.300 0.007 0.000 1.068 203 V CB -0.786 31.030 31.823 -0.011 0.000 0.689 203 V HN 0.540 nan 8.190 nan 0.000 0.462 204 S N -0.623 115.107 115.700 0.050 0.000 2.660 204 S HA 0.288 4.767 4.470 0.015 0.000 0.227 204 S C 0.847 175.466 174.600 0.032 0.000 0.948 204 S CA -0.066 58.161 58.200 0.046 0.000 0.948 204 S CB -0.438 62.806 63.200 0.073 0.000 0.779 204 S HN 0.615 nan 8.310 nan 0.000 0.487 205 R N 0.121 120.638 120.500 0.029 0.000 3.387 205 R HA -0.113 4.236 4.340 0.015 0.000 0.254 205 R C -0.827 175.462 176.300 -0.018 0.000 1.006 205 R CA 0.590 56.695 56.100 0.008 0.000 0.677 205 R CB -2.579 27.719 30.300 -0.002 0.000 1.063 205 R HN 0.416 nan 8.270 nan 0.000 0.453 206 V N 1.310 121.206 119.914 -0.030 0.000 2.408 206 V HA 0.072 4.201 4.120 0.015 0.000 0.267 206 V C 0.944 176.956 176.094 -0.137 0.000 1.047 206 V CA -0.319 61.886 62.300 -0.158 0.000 0.937 206 V CB 1.379 32.949 31.823 -0.422 0.000 0.999 206 V HN 0.277 nan 8.190 nan 0.000 0.472 207 N N 5.292 123.925 118.700 -0.110 0.000 3.259 207 N HA 0.112 4.861 4.740 0.015 0.000 0.308 207 N C -0.820 174.650 175.510 -0.066 0.000 1.334 207 N CA 0.135 53.148 53.050 -0.060 0.000 1.202 207 N CB 0.181 38.645 38.487 -0.038 0.000 1.485 207 N HN 0.403 nan 8.380 nan 0.000 0.549 208 V N 1.396 121.257 119.914 -0.089 0.000 2.376 208 V HA 0.285 4.414 4.120 0.015 0.000 0.287 208 V C 0.111 176.248 176.094 0.072 0.000 1.015 208 V CA -0.957 61.316 62.300 -0.045 0.000 0.834 208 V CB 1.175 32.914 31.823 -0.139 0.000 1.001 208 V HN 0.504 nan 8.190 nan 0.000 0.428 209 S N 6.540 122.281 115.700 0.068 0.000 2.576 209 S HA 0.622 5.102 4.470 0.015 0.000 0.276 209 S C -0.466 174.204 174.600 0.116 0.000 1.339 209 S CA -0.315 57.937 58.200 0.087 0.000 1.039 209 S CB 0.716 63.947 63.200 0.051 0.000 0.902 209 S HN 0.517 nan 8.310 nan 0.000 0.516 210 I N 2.065 122.704 120.570 0.116 0.000 2.436 210 I HA 0.320 4.499 4.170 0.015 0.000 0.289 210 I C -0.494 175.653 176.117 0.051 0.000 1.010 210 I CA -0.469 60.900 61.300 0.115 0.000 1.098 210 I CB 2.344 40.451 38.000 0.179 0.000 1.266 210 I HN 0.637 nan 8.210 nan 0.000 0.434 211 T N 6.813 121.373 114.554 0.010 0.000 2.809 211 T HA 0.441 4.800 4.350 0.015 0.000 0.284 211 T C -0.700 173.972 174.700 -0.048 0.000 0.992 211 T CA -0.379 61.706 62.100 -0.025 0.000 0.957 211 T CB 1.483 70.326 68.868 -0.040 0.000 0.942 211 T HN 0.207 nan 8.240 nan 0.000 0.439 212 L N 4.061 125.263 121.223 -0.036 0.000 2.295 212 L HA 0.634 4.983 4.340 0.015 0.000 0.285 212 L C -0.864 175.990 176.870 -0.028 0.000 1.035 212 L CA -0.494 54.328 54.840 -0.030 0.000 0.806 212 L CB 0.408 42.471 42.059 0.008 0.000 1.214 212 L HN 0.759 nan 8.230 nan 0.000 0.426 213 C N 4.849 124.142 119.300 -0.011 0.000 2.281 213 C HA 0.563 5.032 4.460 0.015 0.000 0.323 213 C C 0.008 175.043 174.990 0.075 0.000 1.270 213 C CA -1.192 57.834 59.018 0.013 0.000 1.559 213 C CB 0.553 28.287 27.740 -0.010 0.000 2.239 213 C HN 0.530 nan 8.230 nan 0.000 0.488 214 V N 5.590 125.597 119.914 0.154 0.000 2.288 214 V HA 0.308 4.437 4.120 0.015 0.000 0.266 214 V C -0.020 176.194 176.094 0.199 0.000 1.048 214 V CA 0.034 62.443 62.300 0.183 0.000 0.842 214 V CB 0.152 32.127 31.823 0.254 0.000 1.064 214 V HN 0.716 nan 8.190 nan 0.000 0.472 215 L N 4.273 125.595 121.223 0.166 0.000 2.295 215 L HA 0.718 5.067 4.340 0.015 0.000 0.285 215 L C 1.181 178.145 176.870 0.157 0.000 1.035 215 L CA -0.272 54.682 54.840 0.190 0.000 0.806 215 L CB 1.260 43.422 42.059 0.171 0.000 1.214 215 L HN 0.633 nan 8.230 nan 0.000 0.426 216 G N 2.063 110.945 108.800 0.137 0.000 2.468 216 G HA2 0.273 4.242 3.960 0.015 0.000 0.264 216 G HA3 0.273 4.242 3.960 0.015 0.000 0.264 216 G C -0.427 174.515 174.900 0.071 0.000 1.460 216 G CA -0.666 44.482 45.100 0.081 0.000 1.060 216 G HN 0.450 nan 8.290 nan 0.000 0.543 217 L N 0.129 121.365 121.223 0.023 0.000 2.453 217 L HA 0.357 4.706 4.340 0.015 0.000 0.272 217 L C -0.326 176.576 176.870 0.053 0.000 1.182 217 L CA 0.104 54.953 54.840 0.014 0.000 0.858 217 L CB 0.296 42.340 42.059 -0.026 0.000 1.120 217 L HN 0.186 nan 8.230 nan 0.000 0.474 218 I N 3.333 123.937 120.570 0.055 0.000 2.689 218 I HA 0.247 4.427 4.170 0.015 0.000 0.299 218 I C -0.281 175.860 176.117 0.041 0.000 1.059 218 I CA -0.662 60.683 61.300 0.076 0.000 1.055 218 I CB 1.677 39.731 38.000 0.090 0.000 1.243 218 I HN 0.622 nan 8.210 nan 0.000 0.425 219 D N 1.373 121.799 120.400 0.043 0.000 2.841 219 D HA -0.014 4.635 4.640 0.015 0.000 0.244 219 D C 0.633 176.942 176.300 0.016 0.000 1.228 219 D CA -0.273 53.741 54.000 0.024 0.000 0.872 219 D CB -0.756 40.060 40.800 0.027 0.000 1.082 219 D HN 0.570 nan 8.370 nan 0.000 0.457 220 T N -2.146 112.417 114.554 0.014 0.000 2.919 220 T HA 0.031 4.390 4.350 0.015 0.000 0.302 220 T C 1.454 176.154 174.700 -0.001 0.000 1.031 220 T CA -0.742 61.361 62.100 0.006 0.000 1.127 220 T CB 1.441 70.313 68.868 0.007 0.000 0.952 220 T HN 0.138 nan 8.240 nan 0.000 0.540 221 E N 2.725 122.923 120.200 -0.004 0.000 2.114 221 E HA -0.218 4.142 4.350 0.015 0.000 0.199 221 E C 1.693 178.288 176.600 -0.009 0.000 1.008 221 E CA 2.028 58.425 56.400 -0.006 0.000 0.810 221 E CB -1.675 28.021 29.700 -0.008 0.000 0.739 221 E HN 0.817 nan 8.360 nan 0.000 0.456 222 T N 1.242 115.792 114.554 -0.007 0.000 2.896 222 T HA 0.158 4.517 4.350 0.015 0.000 0.263 222 T C 2.111 176.799 174.700 -0.019 0.000 1.050 222 T CA 1.287 63.381 62.100 -0.009 0.000 1.140 222 T CB -0.254 68.614 68.868 -0.001 0.000 0.877 222 T HN 0.404 nan 8.240 nan 0.000 0.457 223 A N 2.386 125.195 122.820 -0.019 0.000 1.877 223 A HA -0.071 4.258 4.320 0.015 0.000 0.216 223 A C 2.299 179.863 177.584 -0.032 0.000 1.186 223 A CA 1.424 53.441 52.037 -0.033 0.000 0.620 223 A CB -0.633 18.355 19.000 -0.021 0.000 0.822 223 A HN 0.277 nan 8.150 nan 0.000 0.443 224 M N -0.375 119.212 119.600 -0.021 0.000 2.213 224 M HA -0.076 4.413 4.480 0.015 0.000 0.263 224 M C 1.818 178.105 176.300 -0.022 0.000 1.062 224 M CA 1.318 56.607 55.300 -0.019 0.000 1.105 224 M CB -1.058 31.535 32.600 -0.012 0.000 1.385 224 M HN 0.275 nan 8.290 nan 0.000 0.417 225 K N -0.261 120.127 120.400 -0.021 0.000 2.228 225 K HA 0.097 4.426 4.320 0.015 0.000 0.202 225 K C 1.980 178.565 176.600 -0.026 0.000 1.051 225 K CA 1.096 57.370 56.287 -0.020 0.000 0.960 225 K CB -0.048 32.441 32.500 -0.017 0.000 0.743 225 K HN 0.293 nan 8.250 nan 0.000 0.458 226 A N 1.181 123.981 122.820 -0.033 0.000 1.874 226 A HA 0.038 4.367 4.320 0.015 0.000 0.214 226 A C 1.725 179.284 177.584 -0.043 0.000 1.189 226 A CA 1.300 53.312 52.037 -0.041 0.000 0.615 226 A CB -0.387 18.579 19.000 -0.056 0.000 0.830 226 A HN 0.115 nan 8.150 nan 0.000 0.443 227 V N -0.449 119.438 119.914 -0.046 0.000 2.135 227 V HA 0.613 4.742 4.120 0.015 0.000 0.287 227 V C 0.266 176.338 176.094 -0.037 0.000 1.607 227 V CA 0.905 63.176 62.300 -0.048 0.000 1.585 227 V CB -1.673 30.115 31.823 -0.059 0.000 1.470 227 V HN 1.041 nan 8.190 nan 0.000 0.513 228 S N 0.529 116.211 115.700 -0.030 0.000 2.714 228 S HA 0.572 5.051 4.470 0.015 0.000 0.284 228 S C 0.373 174.960 174.600 -0.021 0.000 1.019 228 S CA 0.025 58.211 58.200 -0.024 0.000 0.856 228 S CB 0.006 63.192 63.200 -0.022 0.000 1.075 228 S HN 1.476 nan 8.310 nan 0.000 0.455 229 G N 0.708 109.497 108.800 -0.018 0.000 3.379 229 G HA2 0.550 4.520 3.960 0.015 0.000 0.253 229 G HA3 0.550 4.520 3.960 0.015 0.000 0.253 229 G C 1.416 176.306 174.900 -0.016 0.000 1.262 229 G CA 1.197 46.287 45.100 -0.017 0.000 0.959 229 G HN 1.870 nan 8.290 nan 0.000 0.524 230 I N -0.443 120.117 120.570 -0.018 0.000 2.053 230 I HA 0.299 4.479 4.170 0.015 0.000 0.236 230 I C 1.709 177.817 176.117 -0.015 0.000 1.038 230 I CA 2.545 63.836 61.300 -0.015 0.000 1.304 230 I CB -1.077 36.914 38.000 -0.016 0.000 1.023 230 I HN 0.481 nan 8.210 nan 0.000 0.395 231 V N -2.584 117.317 119.914 -0.022 0.000 3.703 231 V HA 0.912 5.041 4.120 0.015 0.000 0.306 231 V C 0.160 176.237 176.094 -0.029 0.000 1.407 231 V CA 0.449 62.736 62.300 -0.023 0.000 0.974 231 V CB 0.957 32.765 31.823 -0.025 0.000 1.188 231 V HN 2.415 nan 8.190 nan 0.000 0.477 232 H N -2.461 116.589 119.070 -0.034 0.000 2.998 232 H HA 0.762 5.328 4.556 0.015 0.000 0.293 232 H C -0.793 174.512 175.328 -0.039 0.000 1.248 232 H CA 0.486 56.512 56.048 -0.037 0.000 1.691 232 H CB -0.570 29.174 29.762 -0.030 0.000 2.267 232 H HN 2.618 nan 8.280 nan 0.000 0.448 233 M N 0.810 120.383 119.600 -0.045 0.000 2.826 233 M HA 0.907 5.396 4.480 0.015 0.000 0.288 233 M C 0.611 176.885 176.300 -0.043 0.000 1.141 233 M CA -0.400 54.873 55.300 -0.046 0.000 0.816 233 M CB 0.606 33.174 32.600 -0.052 0.000 1.704 233 M HN 1.359 nan 8.290 nan 0.000 0.497 234 Q N 1.634 121.405 119.800 -0.048 0.000 2.286 234 Q HA 0.626 4.975 4.340 0.015 0.000 0.267 234 Q C -0.347 175.634 176.000 -0.032 0.000 1.028 234 Q CA 0.536 56.313 55.803 -0.043 0.000 0.901 234 Q CB 0.439 29.142 28.738 -0.058 0.000 1.183 234 Q HN 1.242 nan 8.270 nan 0.000 0.392 235 A N 4.036 126.846 122.820 -0.016 0.000 2.276 235 A HA 0.703 5.032 4.320 0.015 0.000 0.300 235 A C -0.116 177.484 177.584 0.026 0.000 1.235 235 A CA -0.052 51.988 52.037 0.005 0.000 0.867 235 A CB 0.267 19.272 19.000 0.007 0.000 1.137 235 A HN 0.957 nan 8.150 nan 0.000 0.527 236 A N 4.492 127.344 122.820 0.053 0.000 2.346 236 A HA 0.650 4.979 4.320 0.015 0.000 0.252 236 A C -2.319 175.361 177.584 0.160 0.000 1.089 236 A CA -1.247 50.859 52.037 0.114 0.000 0.797 236 A CB -0.194 18.906 19.000 0.167 0.000 1.047 236 A HN 0.641 nan 8.150 nan 0.000 0.494 237 P HA 0.218 nan 4.420 nan 0.000 0.288 237 P C -0.086 177.272 177.300 0.096 0.000 1.267 237 P CA -0.520 62.651 63.100 0.119 0.000 0.815 237 P CB 1.267 33.029 31.700 0.103 0.000 0.989 238 K N 3.119 123.552 120.400 0.055 0.000 2.211 238 K HA -0.115 4.214 4.320 0.015 0.000 0.203 238 K C 1.104 177.709 176.600 0.008 0.000 1.050 238 K CA 1.163 57.460 56.287 0.016 0.000 0.945 238 K CB -0.214 32.296 32.500 0.016 0.000 0.732 238 K HN 0.360 nan 8.250 nan 0.000 0.451 239 E N 1.718 121.951 120.200 0.055 0.000 2.072 239 E HA -0.174 4.185 4.350 0.015 0.000 0.190 239 E C 1.509 178.170 176.600 0.101 0.000 0.982 239 E CA 1.014 57.495 56.400 0.136 0.000 0.803 239 E CB -0.193 29.593 29.700 0.143 0.000 0.755 239 E HN 0.293 nan 8.360 nan 0.000 0.453 240 E N 1.179 121.389 120.200 0.016 0.000 2.017 240 E HA -0.127 4.232 4.350 0.015 0.000 0.193 240 E C 2.213 178.572 176.600 -0.402 0.000 0.997 240 E CA 1.238 57.589 56.400 -0.081 0.000 0.804 240 E CB -1.033 28.725 29.700 0.097 0.000 0.757 240 E HN 0.363 nan 8.360 nan 0.000 0.448 241 C N 0.595 119.524 119.300 -0.618 0.000 2.376 241 C HA -0.259 4.210 4.460 0.015 0.000 0.275 241 C C 2.759 177.464 174.990 -0.475 0.000 1.200 241 C CA 1.797 60.264 59.018 -0.918 0.000 1.756 241 C CB -1.239 26.217 27.740 -0.474 0.000 2.050 241 C HN 0.505 nan 8.230 nan 0.000 0.460 242 A N -0.103 122.566 122.820 -0.251 0.000 1.892 242 A HA -0.185 4.144 4.320 0.015 0.000 0.218 242 A C 2.117 179.539 177.584 -0.270 0.000 1.188 242 A CA 2.152 54.096 52.037 -0.155 0.000 0.631 242 A CB -0.950 18.064 19.000 0.023 0.000 0.822 242 A HN 0.733 nan 8.150 nan 0.000 0.447 243 L N -0.477 120.484 121.223 -0.435 0.000 2.093 243 L HA -0.110 4.239 4.340 0.015 0.000 0.208 243 L C 2.131 178.742 176.870 -0.430 0.000 1.085 243 L CA 2.266 56.749 54.840 -0.594 0.000 0.755 243 L CB -0.570 41.055 42.059 -0.724 0.000 0.904 243 L HN 0.342 nan 8.230 nan 0.000 0.435 244 E N 0.052 120.023 120.200 -0.381 0.000 2.110 244 E HA -0.196 4.163 4.350 0.015 0.000 0.193 244 E C 2.347 178.788 176.600 -0.265 0.000 0.988 244 E CA 1.643 57.861 56.400 -0.302 0.000 0.804 244 E CB -0.331 29.217 29.700 -0.253 0.000 0.745 244 E HN 0.608 nan 8.360 nan 0.000 0.458 245 I N 0.843 121.261 120.570 -0.253 0.000 2.142 245 I HA -0.281 3.898 4.170 0.015 0.000 0.240 245 I C 2.418 178.429 176.117 -0.176 0.000 1.078 245 I CA 1.030 62.223 61.300 -0.178 0.000 1.343 245 I CB -0.296 37.619 38.000 -0.142 0.000 1.046 245 I HN 0.038 nan 8.210 nan 0.000 0.405 246 I N 0.463 120.911 120.570 -0.204 0.000 2.208 246 I HA -0.321 3.858 4.170 0.015 0.000 0.245 246 I C 2.567 178.522 176.117 -0.269 0.000 1.097 246 I CA 1.488 62.681 61.300 -0.178 0.000 1.363 246 I CB -0.465 37.444 38.000 -0.153 0.000 1.051 246 I HN 0.175 nan 8.210 nan 0.000 0.413 247 K N 0.839 120.944 120.400 -0.493 0.000 2.002 247 K HA -0.140 4.189 4.320 0.015 0.000 0.209 247 K C 2.247 178.658 176.600 -0.315 0.000 1.048 247 K CA 1.618 57.471 56.287 -0.723 0.000 0.930 247 K CB -0.699 31.309 32.500 -0.820 0.000 0.714 247 K HN 0.448 nan 8.250 nan 0.000 0.438 248 G N 0.759 109.423 108.800 -0.226 0.000 2.547 248 G HA2 -0.299 3.670 3.960 0.015 0.000 0.221 248 G HA3 -0.299 3.670 3.960 0.015 0.000 0.221 248 G C 1.531 176.379 174.900 -0.088 0.000 1.140 248 G CA 1.437 46.456 45.100 -0.136 0.000 0.760 248 G HN 0.467 nan 8.290 nan 0.000 0.583 249 G N 0.795 109.544 108.800 -0.084 0.000 2.394 249 G HA2 0.134 4.103 3.960 0.015 0.000 0.215 249 G HA3 0.134 4.103 3.960 0.015 0.000 0.215 249 G C 2.082 176.989 174.900 0.010 0.000 1.165 249 G CA 1.381 46.461 45.100 -0.034 0.000 0.784 249 G HN 0.678 nan 8.290 nan 0.000 0.535 250 A N 0.805 123.646 122.820 0.035 0.000 1.892 250 A HA 0.036 4.365 4.320 0.015 0.000 0.218 250 A C 2.224 179.879 177.584 0.117 0.000 1.188 250 A CA 1.224 53.343 52.037 0.137 0.000 0.631 250 A CB -0.466 18.751 19.000 0.362 0.000 0.822 250 A HN 0.345 nan 8.150 nan 0.000 0.447 251 L N -1.450 119.828 121.223 0.092 0.000 2.627 251 L HA 0.063 4.412 4.340 0.015 0.000 0.233 251 L C 0.559 177.450 176.870 0.036 0.000 1.144 251 L CA 0.161 55.046 54.840 0.075 0.000 0.892 251 L CB -0.286 41.814 42.059 0.068 0.000 1.039 251 L HN 0.431 nan 8.230 nan 0.000 0.442 252 R N -0.502 120.014 120.500 0.026 0.000 3.758 252 R HA -0.206 4.144 4.340 0.015 0.000 0.299 252 R C -0.120 176.184 176.300 0.007 0.000 1.182 252 R CA 0.443 56.555 56.100 0.020 0.000 0.809 252 R CB -2.109 28.208 30.300 0.028 0.000 1.249 252 R HN 0.547 nan 8.270 nan 0.000 0.497 253 Q N 0.686 120.478 119.800 -0.014 0.000 2.373 253 Q HA 0.081 4.430 4.340 0.015 0.000 0.255 253 Q C 0.883 176.861 176.000 -0.037 0.000 0.980 253 Q CA -0.144 55.640 55.803 -0.032 0.000 0.882 253 Q CB 0.654 29.354 28.738 -0.064 0.000 1.249 253 Q HN 0.245 nan 8.270 nan 0.000 0.438 254 E N 1.200 121.379 120.200 -0.034 0.000 2.072 254 E HA -0.105 4.254 4.350 0.015 0.000 0.190 254 E C -0.223 176.344 176.600 -0.054 0.000 0.982 254 E CA 0.975 57.362 56.400 -0.023 0.000 0.803 254 E CB 0.309 30.008 29.700 -0.002 0.000 0.755 254 E HN 0.539 nan 8.360 nan 0.000 0.453 255 E N 0.349 120.473 120.200 -0.127 0.000 2.317 255 E HA 0.455 4.814 4.350 0.015 0.000 0.270 255 E C -1.303 175.054 176.600 -0.405 0.000 0.885 255 E CA -0.557 55.707 56.400 -0.227 0.000 0.760 255 E CB 3.168 32.740 29.700 -0.212 0.000 1.227 255 E HN -0.180 nan 8.360 nan 0.000 0.434 256 V N 2.598 122.294 119.914 -0.363 0.000 2.531 256 V HA 0.354 4.483 4.120 0.015 0.000 0.301 256 V C -1.292 174.662 176.094 -0.233 0.000 1.034 256 V CA -0.770 61.339 62.300 -0.319 0.000 0.865 256 V CB 0.867 32.607 31.823 -0.137 0.000 0.995 256 V HN 0.571 nan 8.190 nan 0.000 0.424 257 Y N 3.891 124.228 120.300 0.062 0.000 2.360 257 Y HA 0.669 5.230 4.550 0.017 0.000 0.337 257 Y C -0.699 175.290 175.900 0.149 0.000 1.039 257 Y CA -0.883 57.265 58.100 0.080 0.000 1.109 257 Y CB 1.883 40.372 38.460 0.048 0.000 1.201 257 Y HN 0.645 nan 8.280 nan 0.000 0.458 258 Y N 2.514 122.912 120.300 0.162 0.000 2.307 258 Y HA 0.367 4.926 4.550 0.014 0.000 0.323 258 Y C -1.658 174.287 175.900 0.076 0.000 1.100 258 Y CA -0.886 57.267 58.100 0.089 0.000 1.140 258 Y CB 1.388 39.873 38.460 0.041 0.000 1.159 258 Y HN 0.793 nan 8.280 nan 0.000 0.436 259 D N 1.322 121.499 120.400 -0.372 0.000 2.559 259 D HA 0.426 5.075 4.640 0.015 0.000 0.250 259 D C 0.236 176.312 176.300 -0.373 0.000 1.135 259 D CA -0.362 53.484 54.000 -0.255 0.000 0.955 259 D CB 2.372 43.123 40.800 -0.082 0.000 1.442 259 D HN 0.354 nan 8.370 nan 0.000 0.471 260 S N -0.405 115.170 115.700 -0.207 0.000 2.368 260 S HA -0.042 4.437 4.470 0.015 0.000 0.225 260 S C 0.921 175.430 174.600 -0.152 0.000 1.030 260 S CA 0.591 58.688 58.200 -0.171 0.000 0.999 260 S CB -0.167 62.973 63.200 -0.100 0.000 0.844 260 S HN 0.424 nan 8.310 nan 0.000 0.459 261 S N 1.111 116.740 115.700 -0.119 0.000 2.499 261 S HA 0.314 4.793 4.470 0.015 0.000 0.279 261 S C 0.637 175.221 174.600 -0.026 0.000 1.219 261 S CA -0.777 57.361 58.200 -0.104 0.000 1.062 261 S CB 1.099 64.240 63.200 -0.100 0.000 0.978 261 S HN 0.244 nan 8.310 nan 0.000 0.489 262 L N 6.172 127.406 121.223 0.019 0.000 2.291 262 L HA 0.236 4.586 4.340 0.015 0.000 0.214 262 L C 1.287 178.322 176.870 0.275 0.000 1.120 262 L CA 1.542 56.458 54.840 0.127 0.000 0.799 262 L CB -0.682 41.468 42.059 0.151 0.000 0.925 262 L HN 0.771 nan 8.230 nan 0.000 0.446 263 W N 0.109 121.392 121.300 -0.029 0.000 2.388 263 W HA -0.012 4.654 4.660 0.011 0.000 0.294 263 W C 2.571 179.071 176.519 -0.032 0.000 1.212 263 W CA 1.342 58.672 57.345 -0.025 0.000 1.271 263 W CB -1.600 27.849 29.460 -0.018 0.000 1.126 263 W HN 0.086 nan 8.180 nan 0.000 0.535 264 T N -0.208 114.462 114.554 0.194 0.000 2.701 264 T HA -0.204 4.155 4.350 0.015 0.000 0.263 264 T C 2.003 176.716 174.700 0.023 0.000 1.040 264 T CA 2.796 64.948 62.100 0.087 0.000 1.147 264 T CB -0.799 68.099 68.868 0.051 0.000 0.865 264 T HN 0.273 nan 8.240 nan 0.000 0.426 265 T N 1.533 116.101 114.554 0.023 0.000 2.699 265 T HA -0.129 4.230 4.350 0.015 0.000 0.268 265 T C 1.934 176.607 174.700 -0.045 0.000 1.036 265 T CA 0.931 63.028 62.100 -0.006 0.000 1.147 265 T CB -0.658 68.248 68.868 0.064 0.000 0.862 265 T HN 0.065 nan 8.240 nan 0.000 0.446 266 L N 0.835 122.064 121.223 0.011 0.000 2.043 266 L HA 0.124 4.473 4.340 0.015 0.000 0.212 266 L C 2.532 179.361 176.870 -0.067 0.000 1.075 266 L CA 1.494 56.326 54.840 -0.013 0.000 0.752 266 L CB -0.926 41.127 42.059 -0.010 0.000 0.891 266 L HN 0.388 nan 8.230 nan 0.000 0.432 267 L N -1.847 119.337 121.223 -0.066 0.000 2.554 267 L HA -0.048 4.301 4.340 0.015 0.000 0.226 267 L C 2.177 178.963 176.870 -0.140 0.000 1.137 267 L CA 0.168 54.962 54.840 -0.078 0.000 0.863 267 L CB -0.213 41.827 42.059 -0.031 0.000 0.985 267 L HN 0.198 nan 8.230 nan 0.000 0.451 268 I N -0.736 119.678 120.570 -0.261 0.000 2.286 268 I HA -0.153 4.026 4.170 0.015 0.000 0.245 268 I C 1.726 177.592 176.117 -0.419 0.000 1.104 268 I CA 0.418 61.473 61.300 -0.409 0.000 1.397 268 I CB -0.138 37.410 38.000 -0.754 0.000 1.072 268 I HN 0.186 nan 8.210 nan 0.000 0.417 269 R N 2.327 122.571 120.500 -0.428 0.000 2.697 269 R HA -0.079 4.270 4.340 0.015 0.000 0.265 269 R C -0.062 176.200 176.300 -0.063 0.000 1.009 269 R CA 0.488 56.505 56.100 -0.139 0.000 1.099 269 R CB 0.241 30.555 30.300 0.023 0.000 0.965 269 R HN 0.107 nan 8.270 nan 0.000 0.428 270 N N 4.190 122.891 118.700 0.001 0.000 2.664 270 N HA 0.243 4.992 4.740 0.015 0.000 0.257 270 N C -2.411 173.110 175.510 0.019 0.000 1.108 270 N CA -2.020 51.029 53.050 -0.001 0.000 0.822 270 N CB 1.821 40.306 38.487 -0.004 0.000 1.199 270 N HN 0.336 nan 8.380 nan 0.000 0.529 271 P HA 0.042 nan 4.420 nan 0.000 0.220 271 P C 1.077 178.382 177.300 0.009 0.000 1.152 271 P CA 0.747 63.855 63.100 0.013 0.000 0.812 271 P CB 0.518 32.218 31.700 -0.000 0.000 0.792 272 S N 0.093 115.795 115.700 0.003 0.000 2.359 272 S HA -0.210 4.269 4.470 0.015 0.000 0.224 272 S C 2.052 176.661 174.600 0.016 0.000 1.035 272 S CA 1.434 59.636 58.200 0.003 0.000 1.018 272 S CB -0.717 62.483 63.200 -0.001 0.000 0.876 272 S HN 0.182 nan 8.310 nan 0.000 0.448 273 R N 1.749 122.261 120.500 0.021 0.000 2.083 273 R HA -0.084 4.265 4.340 0.015 0.000 0.237 273 R C 2.021 178.349 176.300 0.048 0.000 1.137 273 R CA 1.501 57.620 56.100 0.031 0.000 0.951 273 R CB -0.208 30.108 30.300 0.028 0.000 0.851 273 R HN 0.266 nan 8.270 nan 0.000 0.434 274 K N 0.142 120.575 120.400 0.054 0.000 2.152 274 K HA -0.157 4.172 4.320 0.015 0.000 0.206 274 K C 2.085 178.751 176.600 0.110 0.000 1.048 274 K CA 1.756 58.092 56.287 0.082 0.000 0.933 274 K CB -0.168 32.378 32.500 0.076 0.000 0.721 274 K HN 0.353 nan 8.250 nan 0.000 0.447 275 I N 0.418 121.025 120.570 0.062 0.000 2.333 275 I HA -0.218 3.962 4.170 0.015 0.000 0.246 275 I C 2.000 178.170 176.117 0.087 0.000 1.106 275 I CA 0.481 61.809 61.300 0.047 0.000 1.411 275 I CB -0.131 37.859 38.000 -0.017 0.000 1.082 275 I HN 0.005 nan 8.210 nan 0.000 0.420 276 L N 0.784 122.044 121.223 0.062 0.000 2.191 276 L HA -0.184 4.165 4.340 0.015 0.000 0.212 276 L C 2.345 179.260 176.870 0.074 0.000 1.103 276 L CA 1.803 56.678 54.840 0.057 0.000 0.769 276 L CB -0.927 41.153 42.059 0.035 0.000 0.908 276 L HN 0.301 nan 8.230 nan 0.000 0.438 277 E N -2.140 118.113 120.200 0.088 0.000 2.170 277 E HA -0.170 4.189 4.350 0.015 0.000 0.191 277 E C 2.074 178.736 176.600 0.103 0.000 0.981 277 E CA 0.613 57.056 56.400 0.072 0.000 0.830 277 E CB -0.137 29.596 29.700 0.055 0.000 0.775 277 E HN 0.428 nan 8.360 nan 0.000 0.470 278 F N 1.654 121.603 119.950 -0.001 0.000 2.163 278 F HA -0.092 4.443 4.527 0.014 0.000 0.297 278 F C 2.182 177.981 175.800 -0.001 0.000 1.094 278 F CA 0.618 58.618 58.000 0.000 0.000 1.290 278 F CB 0.138 39.140 39.000 0.002 0.000 1.017 278 F HN -0.041 nan 8.300 nan 0.000 0.483 279 L N 0.048 121.491 121.223 0.366 0.000 1.989 279 L HA -0.221 4.128 4.340 0.015 0.000 0.211 279 L C 2.514 179.460 176.870 0.126 0.000 1.071 279 L CA 2.223 57.199 54.840 0.226 0.000 0.749 279 L CB -1.283 40.846 42.059 0.116 0.000 0.890 279 L HN 0.287 nan 8.230 nan 0.000 0.431 280 Y N -0.961 119.387 120.300 0.080 0.000 2.477 280 Y HA 0.076 4.635 4.550 0.015 0.000 0.303 280 Y C 2.479 178.384 175.900 0.007 0.000 1.202 280 Y CA 0.899 59.021 58.100 0.036 0.000 1.282 280 Y CB -0.849 37.626 38.460 0.025 0.000 1.071 280 Y HN 0.509 nan 8.280 nan 0.000 0.510 281 S N 0.138 115.834 115.700 -0.008 0.000 2.357 281 S HA 0.030 4.509 4.470 0.015 0.000 0.221 281 S C 1.696 176.257 174.600 -0.064 0.000 1.031 281 S CA 1.586 59.740 58.200 -0.076 0.000 0.982 281 S CB -0.720 62.358 63.200 -0.204 0.000 0.853 281 S HN 0.949 nan 8.310 nan 0.000 0.458 282 T N -0.003 114.526 114.554 -0.042 0.000 3.579 282 T HA 0.661 5.020 4.350 0.015 0.000 0.328 282 T C 0.173 174.871 174.700 -0.004 0.000 1.481 282 T CA 0.216 62.302 62.100 -0.023 0.000 1.144 282 T CB -0.508 68.355 68.868 -0.009 0.000 1.205 282 T HN 0.422 nan 8.240 nan 0.000 0.812 283 S N -0.409 115.285 115.700 -0.009 0.000 3.093 283 S HA 0.606 5.085 4.470 0.015 0.000 0.251 283 S C 0.402 174.999 174.600 -0.005 0.000 0.905 283 S CA 0.319 58.518 58.200 -0.001 0.000 1.124 283 S CB -0.646 62.557 63.200 0.004 0.000 1.124 283 S HN 1.105 nan 8.310 nan 0.000 0.574 284 Y N -0.570 119.725 120.300 -0.008 0.000 2.327 284 Y HA 0.814 5.373 4.550 0.015 0.000 0.133 284 Y C 0.282 176.174 175.900 -0.015 0.000 1.844 284 Y CA 0.495 58.588 58.100 -0.011 0.000 1.543 284 Y CB -0.449 38.007 38.460 -0.007 0.000 1.194 284 Y HN 0.974 nan 8.280 nan 0.000 0.291 285 N N 0.000 118.693 118.700 -0.012 0.000 1.763 285 N HA 0.000 4.749 4.740 0.015 0.000 0.220 285 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 285 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 285 N HN 0.000 nan 8.380 nan 0.000 0.667