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 1o6c_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKLKVXTVFG TRPEAIKXAP LVLELKKYPE IDSYVTVTAQ HRQXLDQVLD DATA SEQUENCE AFHIKPDFDL NIXKERQTLA EITSNALVRL DELFKDIKPD IVLVHGDTTT DATA SEQUENCE TFAGSLAAFY HQIAVGHVEA GLRTGNKYSP FPEELNRQXT GAIADLHFAP DATA SEQUENCE TGQAKDNLLK ENKKADSIFV TGNTAIDALN TTVRDGYSHP VLDQVGEDKX DATA SEQUENCE ILLTAXXXXX XXXPXENXFK AIRRIVGEFE DVQVVYPVHL NPVVREAAHK DATA SEQUENCE HFGDSDRVHL IEPLEVIDFH NFAAKSHFIL TDSGGVQEEA PSLGKPVLVL DATA SEQUENCE RDTTERPEGV EAGTLKLAGT DEENIYQLAK QLLTDPDEYK KXSQASNPYG DATA SEQUENCE DGEASRRIVE ELLFHYGYRK EQPDSFTG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.736 176.600 0.226 0.000 0.988 2 K CA 0.000 56.378 56.287 0.152 0.000 0.838 2 K CB 0.000 32.569 32.500 0.115 0.000 1.064 3 K N 2.048 122.520 120.400 0.120 0.000 2.276 3 K HA 0.170 4.488 4.320 -0.002 0.000 0.259 3 K C -0.265 176.351 176.600 0.026 0.000 1.001 3 K CA -0.519 55.789 56.287 0.036 0.000 0.927 3 K CB 0.409 32.914 32.500 0.009 0.000 0.969 3 K HN 0.316 nan 8.250 nan 0.000 0.490 4 L N 2.434 123.591 121.223 -0.110 0.000 2.264 4 L HA 0.161 4.500 4.340 -0.002 0.000 0.289 4 L C -0.528 176.297 176.870 -0.075 0.000 1.044 4 L CA 0.163 54.925 54.840 -0.129 0.000 0.807 4 L CB 0.692 42.552 42.059 -0.331 0.000 1.192 4 L HN 0.355 nan 8.230 nan 0.000 0.425 5 K N 4.145 124.534 120.400 -0.018 0.000 2.315 5 K HA 0.375 4.694 4.320 -0.002 0.000 0.291 5 K C -0.766 175.858 176.600 0.039 0.000 1.074 5 K CA -0.209 56.121 56.287 0.071 0.000 0.936 5 K CB 0.619 33.156 32.500 0.062 0.000 1.049 5 K HN 0.469 nan 8.250 nan 0.000 0.471 9 V N 4.112 124.151 119.914 0.209 0.000 2.443 9 V HA 0.898 5.017 4.120 -0.002 0.000 0.293 9 V C -0.902 175.303 176.094 0.185 0.000 1.021 9 V CA -0.737 61.619 62.300 0.093 0.000 0.848 9 V CB 0.761 32.658 31.823 0.123 0.000 0.998 9 V HN 0.917 nan 8.190 nan 0.000 0.424 10 F N 1.356 121.333 119.950 0.046 0.000 2.693 10 F HA 0.904 5.430 4.527 -0.002 0.000 0.309 10 F C 0.260 176.065 175.800 0.009 0.000 1.129 10 F CA -0.692 57.322 58.000 0.023 0.000 0.948 10 F CB 1.833 40.827 39.000 -0.009 0.000 1.315 10 F HN 0.453 nan 8.300 nan 0.000 0.447 11 G N 0.199 109.128 108.800 0.214 0.000 5.070 11 G HA2 0.440 4.399 3.960 -0.002 0.000 0.249 11 G HA3 0.440 4.399 3.960 -0.002 0.000 0.249 11 G C -0.747 174.223 174.900 0.116 0.000 0.931 11 G CA 0.220 45.385 45.100 0.108 0.000 0.753 11 G HN 1.044 nan 8.290 nan 0.000 0.320 12 T N -3.521 111.118 114.554 0.141 0.000 2.864 12 T HA 0.510 4.859 4.350 -0.002 0.000 0.289 12 T C 1.018 175.754 174.700 0.059 0.000 1.082 12 T CA -0.726 61.421 62.100 0.079 0.000 1.009 12 T CB 2.187 71.086 68.868 0.051 0.000 1.234 12 T HN -0.036 nan 8.240 nan 0.000 0.526 13 R N 0.254 120.772 120.500 0.031 0.000 2.090 13 R HA 0.088 4.427 4.340 -0.002 0.000 0.228 13 R C -0.892 175.383 176.300 -0.042 0.000 1.110 13 R CA 1.107 57.211 56.100 0.007 0.000 0.973 13 R CB -1.335 28.974 30.300 0.015 0.000 0.869 13 R HN 0.513 nan 8.270 nan 0.000 0.440 14 P HA -0.095 nan 4.420 nan 0.000 0.219 14 P C 0.466 177.662 177.300 -0.173 0.000 1.150 14 P CA 1.181 64.232 63.100 -0.082 0.000 0.814 14 P CB 0.116 31.789 31.700 -0.046 0.000 0.787 15 E N 0.006 120.102 120.200 -0.174 0.000 2.072 15 E HA -0.099 4.249 4.350 -0.002 0.000 0.191 15 E C 2.171 178.493 176.600 -0.463 0.000 0.985 15 E CA 1.074 57.269 56.400 -0.343 0.000 0.801 15 E CB -0.649 28.979 29.700 -0.119 0.000 0.750 15 E HN 0.113 nan 8.360 nan 0.000 0.452 16 A N 1.345 123.942 122.820 -0.371 0.000 1.873 16 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 16 A C 2.206 179.463 177.584 -0.545 0.000 1.193 16 A CA 1.497 53.187 52.037 -0.578 0.000 0.629 16 A CB -0.729 18.149 19.000 -0.203 0.000 0.826 16 A HN 0.155 nan 8.150 nan 0.000 0.447 17 I N -0.597 119.789 120.570 -0.308 0.000 2.335 17 I HA -0.175 3.994 4.170 -0.002 0.000 0.251 17 I C 1.456 177.417 176.117 -0.260 0.000 1.129 17 I CA 1.293 62.471 61.300 -0.202 0.000 1.402 17 I CB -0.136 37.857 38.000 -0.012 0.000 1.069 17 I HN 0.225 nan 8.210 nan 0.000 0.424 21 P HA -0.102 nan 4.420 nan 0.000 0.218 21 P C 1.602 178.876 177.300 -0.043 0.000 1.148 21 P CA 0.868 63.945 63.100 -0.038 0.000 0.822 21 P CB 0.038 31.736 31.700 -0.004 0.000 0.784 22 L N -0.995 120.167 121.223 -0.102 0.000 2.156 22 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 22 L C 2.047 178.897 176.870 -0.034 0.000 1.095 22 L CA 1.194 55.990 54.840 -0.073 0.000 0.770 22 L CB -0.412 41.592 42.059 -0.092 0.000 0.914 22 L HN -0.133 nan 8.230 nan 0.000 0.439 23 V N 0.318 120.212 119.914 -0.032 0.000 2.407 23 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 23 V C 2.415 178.535 176.094 0.043 0.000 1.055 23 V CA 1.501 63.815 62.300 0.024 0.000 1.049 23 V CB -0.286 31.565 31.823 0.048 0.000 0.662 23 V HN 0.378 nan 8.190 nan 0.000 0.455 24 L N -0.817 120.440 121.223 0.056 0.000 2.027 24 L HA -0.103 4.235 4.340 -0.002 0.000 0.206 24 L C 2.750 179.667 176.870 0.078 0.000 1.074 24 L CA 1.279 56.169 54.840 0.084 0.000 0.745 24 L CB -0.741 41.396 42.059 0.130 0.000 0.898 24 L HN 0.282 nan 8.230 nan 0.000 0.433 25 E N 0.729 120.976 120.200 0.079 0.000 2.038 25 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 25 E C 2.353 179.077 176.600 0.207 0.000 1.000 25 E CA 1.329 57.814 56.400 0.142 0.000 0.803 25 E CB -0.455 29.310 29.700 0.108 0.000 0.750 25 E HN 0.428 nan 8.360 nan 0.000 0.448 26 L N 0.538 121.817 121.223 0.092 0.000 2.051 26 L HA -0.230 4.109 4.340 -0.002 0.000 0.214 26 L C 2.297 179.239 176.870 0.120 0.000 1.076 26 L CA 1.500 56.383 54.840 0.071 0.000 0.758 26 L CB -0.443 41.615 42.059 -0.002 0.000 0.890 26 L HN 0.015 nan 8.230 nan 0.000 0.433 27 K N -0.070 120.375 120.400 0.075 0.000 2.574 27 K HA -0.101 4.218 4.320 -0.002 0.000 0.193 27 K C 1.535 178.155 176.600 0.033 0.000 1.035 27 K CA 0.617 56.927 56.287 0.038 0.000 0.982 27 K CB 0.032 32.540 32.500 0.014 0.000 0.795 27 K HN 0.271 nan 8.250 nan 0.000 0.491 28 K N -0.249 120.190 120.400 0.065 0.000 2.358 28 K HA 0.071 4.390 4.320 -0.002 0.000 0.197 28 K C -0.715 175.712 176.600 -0.289 0.000 1.025 28 K CA 0.108 56.328 56.287 -0.112 0.000 1.104 28 K CB 0.565 32.944 32.500 -0.202 0.000 0.855 28 K HN 0.012 nan 8.250 nan 0.000 0.531 29 Y N 0.818 121.089 120.300 -0.048 0.000 2.338 29 Y HA 0.188 4.737 4.550 -0.002 0.000 0.328 29 Y C -1.768 174.090 175.900 -0.070 0.000 0.965 29 Y CA -2.573 55.494 58.100 -0.056 0.000 1.208 29 Y CB 1.362 39.778 38.460 -0.073 0.000 1.132 29 Y HN -0.048 nan 8.280 nan 0.000 0.469 30 P HA -0.169 nan 4.420 nan 0.000 0.222 30 P C 0.597 177.899 177.300 0.002 0.000 1.147 30 P CA 1.401 64.509 63.100 0.013 0.000 0.790 30 P CB 0.548 32.251 31.700 0.005 0.000 0.780 31 E N -0.183 120.017 120.200 0.001 0.000 2.265 31 E HA -0.040 4.309 4.350 -0.002 0.000 0.196 31 E C 1.153 177.606 176.600 -0.244 0.000 0.996 31 E CA 0.654 56.981 56.400 -0.122 0.000 0.832 31 E CB -0.020 29.568 29.700 -0.187 0.000 0.756 31 E HN 0.414 nan 8.360 nan 0.000 0.491 32 I N 1.314 121.799 120.570 -0.142 0.000 2.493 32 I HA 0.162 4.331 4.170 -0.002 0.000 0.298 32 I C -0.336 175.736 176.117 -0.075 0.000 0.998 32 I CA -0.778 60.433 61.300 -0.148 0.000 1.137 32 I CB 1.638 39.560 38.000 -0.130 0.000 1.310 32 I HN -0.241 nan 8.210 nan 0.000 0.445 33 D N 4.305 124.672 120.400 -0.055 0.000 2.458 33 D HA 0.208 4.847 4.640 -0.002 0.000 0.258 33 D C -0.348 175.923 176.300 -0.048 0.000 1.134 33 D CA -0.232 53.743 54.000 -0.041 0.000 0.915 33 D CB 0.714 41.546 40.800 0.054 0.000 1.028 33 D HN 0.516 nan 8.370 nan 0.000 0.508 34 S N 2.038 117.655 115.700 -0.139 0.000 2.578 34 S HA 0.603 5.072 4.470 -0.002 0.000 0.283 34 S C -0.554 173.870 174.600 -0.295 0.000 1.195 34 S CA -0.624 57.529 58.200 -0.078 0.000 1.050 34 S CB 0.921 64.102 63.200 -0.031 0.000 1.012 34 S HN 0.263 nan 8.310 nan 0.000 0.511 35 Y N 0.516 120.852 120.300 0.060 0.000 2.509 35 Y HA 0.644 5.194 4.550 -0.001 0.000 0.341 35 Y C -0.165 175.786 175.900 0.085 0.000 1.038 35 Y CA -1.090 57.060 58.100 0.083 0.000 1.089 35 Y CB 1.938 40.517 38.460 0.198 0.000 1.241 35 Y HN 0.548 nan 8.280 nan 0.000 0.468 36 V N 1.832 121.848 119.914 0.170 0.000 2.487 36 V HA 0.475 4.594 4.120 -0.002 0.000 0.298 36 V C -0.614 175.505 176.094 0.042 0.000 1.028 36 V CA -0.657 61.697 62.300 0.089 0.000 0.860 36 V CB 1.795 33.650 31.823 0.054 0.000 0.991 36 V HN 0.835 nan 8.190 nan 0.000 0.427 37 T N 4.481 119.009 114.554 -0.044 0.000 2.809 37 T HA 0.535 4.884 4.350 -0.002 0.000 0.284 37 T C -0.393 174.108 174.700 -0.332 0.000 0.992 37 T CA -0.416 61.649 62.100 -0.058 0.000 0.957 37 T CB 1.433 70.332 68.868 0.051 0.000 0.942 37 T HN 0.621 nan 8.240 nan 0.000 0.439 38 V N 1.660 121.402 119.914 -0.287 0.000 2.483 38 V HA 0.749 4.868 4.120 -0.002 0.000 0.295 38 V C 0.835 176.824 176.094 -0.174 0.000 1.035 38 V CA -0.721 61.365 62.300 -0.357 0.000 0.896 38 V CB 1.204 32.869 31.823 -0.264 0.000 0.986 38 V HN 0.938 nan 8.190 nan 0.000 0.447 39 T N 0.262 114.733 114.554 -0.138 0.000 3.174 39 T HA 0.513 4.862 4.350 -0.002 0.000 0.269 39 T C 0.626 175.286 174.700 -0.066 0.000 1.017 39 T CA 0.408 62.456 62.100 -0.087 0.000 0.899 39 T CB 0.027 68.852 68.868 -0.072 0.000 1.077 39 T HN 1.431 nan 8.240 nan 0.000 0.552 40 A N 1.613 124.402 122.820 -0.053 0.000 2.491 40 A HA 0.278 4.597 4.320 -0.002 0.000 0.261 40 A C 1.551 179.075 177.584 -0.101 0.000 1.101 40 A CA -0.306 51.703 52.037 -0.047 0.000 0.772 40 A CB 0.180 19.181 19.000 0.002 0.000 1.043 40 A HN 0.562 nan 8.150 nan 0.000 0.501 41 Q N 1.388 121.071 119.800 -0.195 0.000 2.062 41 Q HA -0.194 4.145 4.340 -0.002 0.000 0.209 41 Q C -0.086 175.713 176.000 -0.335 0.000 0.996 41 Q CA 1.623 57.226 55.803 -0.333 0.000 0.859 41 Q CB -0.127 28.280 28.738 -0.552 0.000 0.920 41 Q HN 0.872 nan 8.270 nan 0.000 0.415 42 H N 0.128 119.201 119.070 0.006 0.000 2.746 42 H HA 0.136 4.691 4.556 -0.002 0.000 0.269 42 H C 0.505 175.840 175.328 0.011 0.000 1.248 42 H CA -0.289 55.764 56.048 0.008 0.000 1.258 42 H CB 1.057 30.825 29.762 0.010 0.000 1.441 42 H HN 0.144 nan 8.280 nan 0.000 0.508 43 R N 2.277 122.829 120.500 0.086 0.000 2.185 43 R HA -0.179 4.160 4.340 -0.002 0.000 0.247 43 R C 0.076 176.416 176.300 0.067 0.000 1.159 43 R CA 1.206 57.340 56.100 0.056 0.000 0.988 43 R CB -0.107 30.213 30.300 0.033 0.000 0.871 43 R HN 0.633 nan 8.270 nan 0.000 0.458 47 D N 1.139 121.582 120.400 0.072 0.000 2.078 47 D HA -0.198 4.441 4.640 -0.002 0.000 0.193 47 D C 1.852 178.194 176.300 0.070 0.000 0.990 47 D CA 1.422 55.459 54.000 0.062 0.000 0.827 47 D CB 0.097 40.923 40.800 0.043 0.000 0.975 47 D HN 0.289 nan 8.370 nan 0.000 0.451 48 Q N 0.449 120.291 119.800 0.071 0.000 2.082 48 Q HA -0.181 4.158 4.340 -0.002 0.000 0.211 48 Q C 2.302 178.373 176.000 0.118 0.000 1.002 48 Q CA 1.542 57.394 55.803 0.082 0.000 0.868 48 Q CB -0.220 28.566 28.738 0.081 0.000 0.931 48 Q HN 0.149 nan 8.270 nan 0.000 0.414 49 V N 1.117 121.112 119.914 0.134 0.000 2.216 49 V HA -0.306 3.813 4.120 -0.002 0.000 0.243 49 V C 2.518 178.768 176.094 0.260 0.000 1.044 49 V CA 1.797 64.219 62.300 0.203 0.000 0.995 49 V CB -0.781 31.115 31.823 0.122 0.000 0.633 49 V HN 0.399 nan 8.190 nan 0.000 0.446 50 L N 0.211 121.542 121.223 0.179 0.000 2.103 50 L HA -0.303 4.036 4.340 -0.002 0.000 0.215 50 L C 2.325 179.286 176.870 0.151 0.000 1.080 50 L CA 1.919 56.864 54.840 0.175 0.000 0.764 50 L CB -0.893 41.243 42.059 0.129 0.000 0.890 50 L HN 0.453 nan 8.230 nan 0.000 0.435 51 D N -0.292 120.157 120.400 0.082 0.000 2.162 51 D HA -0.062 4.577 4.640 -0.002 0.000 0.203 51 D C 2.269 178.543 176.300 -0.043 0.000 0.967 51 D CA 1.277 55.255 54.000 -0.038 0.000 0.840 51 D CB -0.052 40.715 40.800 -0.054 0.000 0.972 51 D HN 0.305 nan 8.370 nan 0.000 0.482 52 A N 0.611 123.477 122.820 0.077 0.000 1.892 52 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 52 A C 1.700 179.266 177.584 -0.031 0.000 1.188 52 A CA 1.174 53.216 52.037 0.008 0.000 0.631 52 A CB -0.947 18.056 19.000 0.005 0.000 0.822 52 A HN 0.193 nan 8.150 nan 0.000 0.447 53 F N -0.831 119.186 119.950 0.112 0.000 2.732 53 F HA 0.166 4.692 4.527 -0.002 0.000 0.303 53 F C 0.520 176.458 175.800 0.229 0.000 1.110 53 F CA 0.352 58.440 58.000 0.147 0.000 1.355 53 F CB -0.443 38.603 39.000 0.076 0.000 1.081 53 F HN 0.372 nan 8.300 nan 0.000 0.565 54 H N 0.294 119.455 119.070 0.152 0.000 2.592 54 H HA -0.161 4.394 4.556 -0.002 0.000 0.323 54 H C -0.113 175.282 175.328 0.112 0.000 1.117 54 H CA 0.299 56.406 56.048 0.100 0.000 1.120 54 H CB -1.652 28.144 29.762 0.056 0.000 1.561 54 H HN 0.253 nan 8.280 nan 0.000 0.409 55 I N 1.709 122.397 120.570 0.196 0.000 2.389 55 I HA 0.184 4.353 4.170 -0.002 0.000 0.288 55 I C 0.170 176.343 176.117 0.092 0.000 0.999 55 I CA -0.386 61.003 61.300 0.149 0.000 1.129 55 I CB 1.630 39.734 38.000 0.173 0.000 1.288 55 I HN 0.042 nan 8.210 nan 0.000 0.444 56 K N 7.313 127.744 120.400 0.052 0.000 2.334 56 K HA 0.423 4.742 4.320 -0.002 0.000 0.265 56 K C -2.472 174.117 176.600 -0.018 0.000 1.039 56 K CA -1.725 54.569 56.287 0.013 0.000 0.920 56 K CB 0.783 33.279 32.500 -0.006 0.000 1.160 56 K HN 0.207 nan 8.250 nan 0.000 0.451 57 P HA -0.078 nan 4.420 nan 0.000 0.265 57 P C -0.122 177.094 177.300 -0.140 0.000 1.187 57 P CA 0.142 63.202 63.100 -0.067 0.000 0.766 57 P CB 0.652 32.307 31.700 -0.076 0.000 0.820 58 D N 1.132 121.399 120.400 -0.222 0.000 2.213 58 D HA 0.012 4.651 4.640 -0.002 0.000 0.205 58 D C 0.208 175.985 176.300 -0.871 0.000 0.961 58 D CA 1.401 55.082 54.000 -0.530 0.000 0.853 58 D CB 0.128 40.575 40.800 -0.589 0.000 0.967 58 D HN 0.348 nan 8.370 nan 0.000 0.496 59 F N 0.304 120.256 119.950 0.003 0.000 2.569 59 F HA 0.281 4.807 4.527 -0.001 0.000 0.312 59 F C -0.275 175.484 175.800 -0.068 0.000 1.109 59 F CA -1.175 56.807 58.000 -0.030 0.000 0.919 59 F CB 2.410 41.387 39.000 -0.038 0.000 1.211 59 F HN -0.379 nan 8.300 nan 0.000 0.446 60 D N 4.011 124.477 120.400 0.112 0.000 2.542 60 D HA 0.392 5.031 4.640 -0.002 0.000 0.252 60 D C -1.432 174.870 176.300 0.003 0.000 1.222 60 D CA -0.177 53.833 54.000 0.017 0.000 0.895 60 D CB 1.428 42.227 40.800 -0.000 0.000 1.207 60 D HN 0.468 nan 8.370 nan 0.000 0.558 61 L N 4.061 125.264 121.223 -0.034 0.000 2.294 61 L HA 0.339 4.678 4.340 -0.002 0.000 0.283 61 L C 0.741 177.574 176.870 -0.062 0.000 1.015 61 L CA -0.978 53.829 54.840 -0.055 0.000 0.831 61 L CB 1.245 43.250 42.059 -0.089 0.000 1.217 61 L HN 0.334 nan 8.230 nan 0.000 0.420 62 N N 4.896 123.562 118.700 -0.056 0.000 3.254 62 N HA 0.139 4.878 4.740 -0.002 0.000 0.308 62 N C 0.063 175.523 175.510 -0.084 0.000 1.281 62 N CA -0.184 52.824 53.050 -0.071 0.000 1.212 62 N CB -0.099 38.355 38.487 -0.054 0.000 1.478 62 N HN 0.506 nan 8.380 nan 0.000 0.548 66 E N 2.258 122.466 120.200 0.013 0.000 2.376 66 E HA 0.054 4.403 4.350 -0.002 0.000 0.266 66 E C -0.213 176.405 176.600 0.031 0.000 1.009 66 E CA 0.244 56.667 56.400 0.039 0.000 0.902 66 E CB 0.661 30.404 29.700 0.071 0.000 0.972 66 E HN 0.055 nan 8.360 nan 0.000 0.439 67 R N 1.461 121.980 120.500 0.032 0.000 3.322 67 R HA -0.193 4.146 4.340 -0.002 0.000 0.253 67 R C -0.376 175.938 176.300 0.024 0.000 0.987 67 R CA 0.725 56.842 56.100 0.028 0.000 0.666 67 R CB -1.014 29.302 30.300 0.027 0.000 1.072 67 R HN 0.403 nan 8.270 nan 0.000 0.447 68 Q N -0.689 119.125 119.800 0.023 0.000 2.375 68 Q HA 0.374 4.713 4.340 -0.002 0.000 0.271 68 Q C 0.254 176.270 176.000 0.026 0.000 1.074 68 Q CA -0.397 55.419 55.803 0.021 0.000 0.808 68 Q CB 2.024 30.770 28.738 0.014 0.000 1.327 68 Q HN 0.306 nan 8.270 nan 0.000 0.441 69 T N -1.515 113.056 114.554 0.028 0.000 2.868 69 T HA 0.212 4.561 4.350 -0.002 0.000 0.292 69 T C 1.533 176.252 174.700 0.030 0.000 1.028 69 T CA -0.759 61.363 62.100 0.036 0.000 1.059 69 T CB 0.615 69.506 68.868 0.039 0.000 0.991 69 T HN 0.331 nan 8.240 nan 0.000 0.531 70 L N 1.347 122.588 121.223 0.030 0.000 2.043 70 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 70 L C 3.084 179.969 176.870 0.026 0.000 1.075 70 L CA 2.412 57.258 54.840 0.010 0.000 0.752 70 L CB -2.375 39.672 42.059 -0.021 0.000 0.891 70 L HN 0.998 nan 8.230 nan 0.000 0.432 71 A N -0.247 122.595 122.820 0.036 0.000 1.892 71 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 71 A C 2.245 179.852 177.584 0.038 0.000 1.188 71 A CA 1.966 54.029 52.037 0.043 0.000 0.631 71 A CB -0.474 18.552 19.000 0.044 0.000 0.822 71 A HN 0.542 nan 8.150 nan 0.000 0.447 72 E N -0.464 119.753 120.200 0.030 0.000 2.072 72 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 72 E C 1.935 178.545 176.600 0.017 0.000 0.982 72 E CA 1.103 57.516 56.400 0.022 0.000 0.803 72 E CB -0.287 29.424 29.700 0.018 0.000 0.755 72 E HN 0.704 nan 8.360 nan 0.000 0.453 73 I N 1.119 121.699 120.570 0.017 0.000 2.179 73 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 73 I C 2.423 178.551 176.117 0.018 0.000 1.088 73 I CA 1.211 62.518 61.300 0.011 0.000 1.357 73 I CB -0.533 37.474 38.000 0.011 0.000 1.051 73 I HN 0.077 nan 8.210 nan 0.000 0.409 74 T N -0.239 114.339 114.554 0.040 0.000 2.737 74 T HA -0.224 4.124 4.350 -0.002 0.000 0.269 74 T C 2.069 176.792 174.700 0.038 0.000 1.040 74 T CA 2.016 64.156 62.100 0.066 0.000 1.142 74 T CB -0.266 68.671 68.868 0.115 0.000 0.861 74 T HN 0.467 nan 8.240 nan 0.000 0.456 75 S N 0.873 116.592 115.700 0.032 0.000 2.425 75 S HA -0.038 4.431 4.470 -0.002 0.000 0.225 75 S C 1.944 176.546 174.600 0.003 0.000 1.024 75 S CA 0.552 58.766 58.200 0.023 0.000 0.951 75 S CB -0.255 62.962 63.200 0.028 0.000 0.796 75 S HN 0.328 nan 8.310 nan 0.000 0.498 76 N N 2.303 121.000 118.700 -0.005 0.000 2.106 76 N HA 0.123 4.862 4.740 -0.002 0.000 0.188 76 N C 1.992 177.478 175.510 -0.039 0.000 1.029 76 N CA 1.512 54.550 53.050 -0.021 0.000 0.848 76 N CB -0.981 37.493 38.487 -0.021 0.000 1.007 76 N HN 0.544 nan 8.380 nan 0.000 0.423 77 A N 1.445 124.242 122.820 -0.039 0.000 1.877 77 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 77 A C 2.342 179.875 177.584 -0.085 0.000 1.186 77 A CA 0.848 52.846 52.037 -0.064 0.000 0.620 77 A CB -0.909 18.061 19.000 -0.050 0.000 0.822 77 A HN 0.262 nan 8.150 nan 0.000 0.443 78 L N -0.214 120.970 121.223 -0.064 0.000 1.990 78 L HA -0.217 4.122 4.340 -0.002 0.000 0.213 78 L C 2.555 179.402 176.870 -0.038 0.000 1.072 78 L CA 1.903 56.711 54.840 -0.053 0.000 0.755 78 L CB -0.336 41.719 42.059 -0.007 0.000 0.889 78 L HN 0.275 nan 8.230 nan 0.000 0.432 79 V N -0.018 119.879 119.914 -0.028 0.000 2.332 79 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 79 V C 2.706 178.758 176.094 -0.070 0.000 1.055 79 V CA 1.800 64.083 62.300 -0.029 0.000 1.038 79 V CB -0.741 31.070 31.823 -0.020 0.000 0.651 79 V HN 0.474 nan 8.190 nan 0.000 0.450 80 R N -0.267 120.172 120.500 -0.102 0.000 2.073 80 R HA 0.038 4.377 4.340 -0.002 0.000 0.229 80 R C 2.215 178.366 176.300 -0.248 0.000 1.120 80 R CA 1.118 57.131 56.100 -0.144 0.000 0.967 80 R CB -0.740 29.483 30.300 -0.129 0.000 0.862 80 R HN 0.416 nan 8.270 nan 0.000 0.436 81 L N 1.108 122.145 121.223 -0.310 0.000 2.217 81 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 81 L C 2.222 178.650 176.870 -0.736 0.000 1.107 81 L CA 1.225 55.697 54.840 -0.613 0.000 0.783 81 L CB -0.439 41.304 42.059 -0.526 0.000 0.919 81 L HN 0.147 nan 8.230 nan 0.000 0.442 82 D N 0.565 120.796 120.400 -0.281 0.000 2.078 82 D HA -0.225 4.414 4.640 -0.002 0.000 0.193 82 D C 2.165 178.403 176.300 -0.103 0.000 0.990 82 D CA 1.985 55.968 54.000 -0.027 0.000 0.827 82 D CB 0.145 41.022 40.800 0.128 0.000 0.975 82 D HN 0.251 nan 8.370 nan 0.000 0.451 83 E N 0.307 120.435 120.200 -0.119 0.000 2.086 83 E HA -0.228 4.121 4.350 -0.002 0.000 0.200 83 E C 2.124 178.596 176.600 -0.213 0.000 1.012 83 E CA 1.752 58.077 56.400 -0.125 0.000 0.812 83 E CB -1.337 nan 29.700 nan 0.000 0.743 83 E HN 0.384 nan 8.360 nan 0.000 0.453 84 L N -0.519 120.499 121.223 -0.342 0.000 1.994 84 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 84 L C 2.543 179.208 176.870 -0.342 0.000 1.071 84 L CA 2.146 56.733 54.840 -0.423 0.000 0.745 84 L CB -0.636 41.082 42.059 -0.569 0.000 0.892 84 L HN 0.490 nan 8.230 nan 0.000 0.431 85 F N -0.896 118.845 119.950 -0.347 0.000 2.171 85 F HA -0.248 4.278 4.527 -0.002 0.000 0.300 85 F C 2.702 178.166 175.800 -0.560 0.000 1.090 85 F CA 0.811 58.542 58.000 -0.449 0.000 1.293 85 F CB -0.594 38.120 39.000 -0.476 0.000 1.013 85 F HN -0.054 nan 8.300 nan 0.000 0.486 86 K N 0.220 120.386 120.400 -0.391 0.000 2.044 86 K HA -0.208 4.110 4.320 -0.002 0.000 0.210 86 K C 1.439 177.957 176.600 -0.136 0.000 1.049 86 K CA 2.046 58.200 56.287 -0.220 0.000 0.927 86 K CB -0.703 31.777 32.500 -0.033 0.000 0.713 86 K HN 0.289 nan 8.250 nan 0.000 0.443 87 D N -1.067 119.243 120.400 -0.151 0.000 2.277 87 D HA 0.113 4.752 4.640 -0.002 0.000 0.208 87 D C 1.677 177.878 176.300 -0.166 0.000 0.962 87 D CA 0.995 54.912 54.000 -0.140 0.000 0.865 87 D CB 0.173 40.884 40.800 -0.149 0.000 0.939 87 D HN 0.387 nan 8.370 nan 0.000 0.510 88 I N -0.286 120.161 120.570 -0.205 0.000 3.718 88 I HA -0.019 4.149 4.170 -0.002 0.000 0.297 88 I C -0.015 175.994 176.117 -0.181 0.000 1.220 88 I CA -0.086 61.074 61.300 -0.233 0.000 1.381 88 I CB 0.532 38.298 38.000 -0.391 0.000 1.238 88 I HN -0.345 nan 8.210 nan 0.000 0.448 89 K N 2.016 122.327 120.400 -0.148 0.000 3.974 89 K HA -0.127 4.192 4.320 -0.002 0.000 0.280 89 K C -2.385 174.131 176.600 -0.140 0.000 0.949 89 K CA 0.187 56.391 56.287 -0.138 0.000 0.817 89 K CB -1.579 30.867 32.500 -0.090 0.000 1.535 89 K HN 0.244 nan 8.250 nan 0.000 0.444 90 P HA 0.188 nan 4.420 nan 0.000 0.276 90 P C 0.599 177.836 177.300 -0.105 0.000 1.244 90 P CA -0.326 62.697 63.100 -0.128 0.000 0.801 90 P CB 0.786 32.412 31.700 -0.123 0.000 1.006 91 D N 0.361 120.723 120.400 -0.065 0.000 2.091 91 D HA -0.004 4.634 4.640 -0.002 0.000 0.199 91 D C 0.771 177.055 176.300 -0.027 0.000 0.980 91 D CA 1.423 55.398 54.000 -0.042 0.000 0.831 91 D CB 0.274 41.027 40.800 -0.079 0.000 0.987 91 D HN 0.326 nan 8.370 nan 0.000 0.460 92 I N 0.568 121.107 120.570 -0.052 0.000 2.608 92 I HA 0.222 4.391 4.170 -0.002 0.000 0.295 92 I C -1.336 174.764 176.117 -0.029 0.000 1.049 92 I CA -0.700 60.601 61.300 0.002 0.000 1.063 92 I CB 2.525 40.566 38.000 0.067 0.000 1.248 92 I HN -0.375 nan 8.210 nan 0.000 0.424 93 V N 7.860 127.745 119.914 -0.047 0.000 2.370 93 V HA 0.394 4.513 4.120 -0.002 0.000 0.283 93 V C -0.155 175.972 176.094 0.054 0.000 1.023 93 V CA -0.527 61.751 62.300 -0.037 0.000 0.857 93 V CB 1.574 33.297 31.823 -0.168 0.000 0.985 93 V HN 0.491 nan 8.190 nan 0.000 0.443 94 L N 7.079 128.362 121.223 0.101 0.000 2.272 94 L HA 0.698 5.037 4.340 -0.002 0.000 0.289 94 L C -0.203 176.769 176.870 0.169 0.000 1.032 94 L CA -0.572 54.354 54.840 0.144 0.000 0.810 94 L CB 1.459 43.595 42.059 0.128 0.000 1.205 94 L HN 0.546 nan 8.230 nan 0.000 0.422 95 V N -0.848 119.170 119.914 0.174 0.000 3.074 95 V HA 0.598 4.717 4.120 -0.002 0.000 0.314 95 V C -0.871 175.380 176.094 0.262 0.000 1.117 95 V CA -0.749 61.660 62.300 0.181 0.000 1.014 95 V CB 2.206 34.073 31.823 0.073 0.000 1.057 95 V HN 0.738 nan 8.190 nan 0.000 0.438 96 H N 0.107 119.284 119.070 0.178 0.000 2.572 96 H HA 0.593 5.148 4.556 -0.002 0.000 0.359 96 H C 0.660 176.122 175.328 0.224 0.000 1.134 96 H CA 0.660 56.835 56.048 0.212 0.000 1.187 96 H CB 1.775 31.613 29.762 0.126 0.000 1.597 96 H HN 1.405 nan 8.280 nan 0.000 0.524 97 G N 4.067 112.706 108.800 -0.269 0.000 2.672 97 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.324 97 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.324 97 G C 0.049 175.070 174.900 0.201 0.000 1.286 97 G CA 1.189 46.276 45.100 -0.022 0.000 1.004 97 G HN 0.805 nan 8.290 nan 0.000 0.548 98 D N -0.531 119.957 120.400 0.146 0.000 2.740 98 D HA 0.409 5.047 4.640 -0.002 0.000 0.301 98 D C 0.835 177.184 176.300 0.081 0.000 1.408 98 D CA 0.704 54.766 54.000 0.104 0.000 0.808 98 D CB -0.075 40.764 40.800 0.065 0.000 1.128 98 D HN 0.783 nan 8.370 nan 0.000 0.465 99 T N -3.953 110.666 114.554 0.108 0.000 2.849 99 T HA 0.248 4.597 4.350 -0.002 0.000 0.284 99 T C 1.350 176.102 174.700 0.086 0.000 1.004 99 T CA -0.333 61.816 62.100 0.083 0.000 1.021 99 T CB 1.603 70.525 68.868 0.091 0.000 1.013 99 T HN -0.093 nan 8.240 nan 0.000 0.527 100 T N 1.458 116.051 114.554 0.065 0.000 2.708 100 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 100 T C 2.162 176.938 174.700 0.127 0.000 1.037 100 T CA 1.994 64.156 62.100 0.103 0.000 1.146 100 T CB -0.848 68.054 68.868 0.056 0.000 0.865 100 T HN 0.812 nan 8.240 nan 0.000 0.435 101 T N 1.787 116.382 114.554 0.069 0.000 2.759 101 T HA -0.130 4.219 4.350 -0.002 0.000 0.269 101 T C 2.213 176.936 174.700 0.038 0.000 1.042 101 T CA 1.663 63.783 62.100 0.034 0.000 1.140 101 T CB -0.647 68.233 68.868 0.019 0.000 0.864 101 T HN 0.440 nan 8.240 nan 0.000 0.455 102 T N 2.006 116.607 114.554 0.077 0.000 2.652 102 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 102 T C 1.533 176.258 174.700 0.041 0.000 1.039 102 T CA 1.439 63.582 62.100 0.071 0.000 1.153 102 T CB -0.604 68.322 68.868 0.096 0.000 0.863 102 T HN 0.436 nan 8.240 nan 0.000 0.428 103 F N 2.646 122.565 119.950 -0.053 0.000 2.065 103 F HA -0.088 4.438 4.527 -0.002 0.000 0.298 103 F C 2.483 178.250 175.800 -0.056 0.000 1.112 103 F CA 1.174 59.128 58.000 -0.076 0.000 1.212 103 F CB -1.014 37.942 39.000 -0.073 0.000 0.975 103 F HN 0.147 nan 8.300 nan 0.000 0.476 104 A N 0.494 123.061 122.820 -0.422 0.000 1.940 104 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 104 A C 2.497 179.908 177.584 -0.289 0.000 1.176 104 A CA 1.786 53.541 52.037 -0.471 0.000 0.631 104 A CB -1.890 16.997 19.000 -0.189 0.000 0.814 104 A HN 0.587 nan 8.150 nan 0.000 0.446 105 G N -1.131 107.586 108.800 -0.138 0.000 2.422 105 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.218 105 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.218 105 G C 1.749 176.678 174.900 0.048 0.000 1.140 105 G CA 1.208 46.312 45.100 0.007 0.000 0.775 105 G HN 0.493 nan 8.290 nan 0.000 0.545 106 S N 0.008 115.646 115.700 -0.103 0.000 2.383 106 S HA -0.045 4.424 4.470 -0.002 0.000 0.227 106 S C 2.072 176.575 174.600 -0.162 0.000 1.026 106 S CA 0.831 58.964 58.200 -0.112 0.000 0.981 106 S CB -0.129 62.987 63.200 -0.139 0.000 0.818 106 S HN 0.259 nan 8.310 nan 0.000 0.472 107 L N 1.626 122.634 121.223 -0.357 0.000 2.179 107 L HA 0.214 4.553 4.340 -0.002 0.000 0.208 107 L C 2.234 178.877 176.870 -0.379 0.000 1.096 107 L CA 1.342 55.894 54.840 -0.481 0.000 0.779 107 L CB -0.887 40.746 42.059 -0.710 0.000 0.922 107 L HN 0.214 nan 8.230 nan 0.000 0.443 108 A N -0.233 122.533 122.820 -0.091 0.000 1.877 108 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 108 A C 2.462 180.304 177.584 0.429 0.000 1.186 108 A CA 1.721 53.891 52.037 0.222 0.000 0.620 108 A CB -1.192 17.940 19.000 0.220 0.000 0.822 108 A HN 0.522 nan 8.150 nan 0.000 0.443 109 A N -1.251 121.751 122.820 0.303 0.000 1.940 109 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 109 A C 2.052 179.680 177.584 0.074 0.000 1.176 109 A CA 1.689 53.703 52.037 -0.037 0.000 0.631 109 A CB -0.747 18.099 19.000 -0.257 0.000 0.814 109 A HN 0.699 nan 8.150 nan 0.000 0.446 110 F N -0.461 119.428 119.950 -0.103 0.000 2.134 110 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 110 F C 2.095 177.903 175.800 0.013 0.000 1.097 110 F CA 1.659 59.597 58.000 -0.104 0.000 1.264 110 F CB -0.490 38.386 39.000 -0.206 0.000 1.001 110 F HN 0.383 nan 8.300 nan 0.000 0.479 111 Y N -1.375 118.930 120.300 0.008 0.000 2.483 111 Y HA -0.227 4.322 4.550 -0.001 0.000 0.291 111 Y C 1.712 177.391 175.900 -0.369 0.000 1.143 111 Y CA 0.848 58.835 58.100 -0.189 0.000 1.289 111 Y CB -0.333 38.062 38.460 -0.107 0.000 0.983 111 Y HN 0.177 nan 8.280 nan 0.000 0.556 112 H N -0.623 118.474 119.070 0.045 0.000 2.542 112 H HA 0.095 4.650 4.556 -0.002 0.000 0.283 112 H C 0.338 175.611 175.328 -0.091 0.000 1.059 112 H CA 0.091 56.129 56.048 -0.016 0.000 1.162 112 H CB 0.508 30.279 29.762 0.016 0.000 1.539 112 H HN 0.339 nan 8.280 nan 0.000 0.543 113 Q N 0.524 120.267 119.800 -0.095 0.000 2.481 113 Q HA -0.160 4.179 4.340 -0.002 0.000 0.272 113 Q C -0.488 175.485 176.000 -0.045 0.000 1.157 113 Q CA 0.356 56.083 55.803 -0.126 0.000 0.935 113 Q CB -1.267 27.402 28.738 -0.114 0.000 1.338 113 Q HN 0.506 nan 8.270 nan 0.000 0.494 114 I N 0.563 121.106 120.570 -0.046 0.000 2.395 114 I HA 0.395 4.564 4.170 -0.002 0.000 0.289 114 I C 1.006 177.102 176.117 -0.036 0.000 1.023 114 I CA -0.370 60.881 61.300 -0.082 0.000 1.350 114 I CB 1.021 38.870 38.000 -0.252 0.000 1.409 114 I HN 0.221 nan 8.210 nan 0.000 0.507 115 A N 6.580 129.414 122.820 0.025 0.000 2.448 115 A HA 0.458 4.777 4.320 -0.002 0.000 0.239 115 A C -0.213 177.391 177.584 0.033 0.000 1.080 115 A CA -0.114 51.967 52.037 0.073 0.000 0.779 115 A CB 0.426 19.527 19.000 0.169 0.000 1.026 115 A HN 0.503 nan 8.150 nan 0.000 0.499 116 V N 0.624 120.559 119.914 0.036 0.000 2.588 116 V HA 0.646 4.764 4.120 -0.002 0.000 0.304 116 V C 0.580 176.688 176.094 0.023 0.000 1.042 116 V CA -0.003 62.305 62.300 0.013 0.000 0.877 116 V CB 1.952 33.764 31.823 -0.017 0.000 0.996 116 V HN 1.250 nan 8.190 nan 0.000 0.425 117 G N 1.366 110.226 108.800 0.100 0.000 2.422 117 G HA2 0.528 4.487 3.960 -0.002 0.000 0.317 117 G HA3 0.528 4.487 3.960 -0.002 0.000 0.317 117 G C -1.032 174.037 174.900 0.281 0.000 1.210 117 G CA -0.373 44.855 45.100 0.213 0.000 0.930 117 G HN 0.856 nan 8.290 nan 0.000 0.468 118 H N 2.650 121.771 119.070 0.085 0.000 2.581 118 H HA 0.440 4.995 4.556 -0.002 0.000 0.308 118 H C -0.508 174.962 175.328 0.236 0.000 1.040 118 H CA -0.728 55.382 56.048 0.103 0.000 1.231 118 H CB 1.254 31.009 29.762 -0.011 0.000 1.396 118 H HN 0.239 nan 8.280 nan 0.000 0.467 119 V N 5.549 125.709 119.914 0.411 0.000 2.498 119 V HA -0.002 4.117 4.120 -0.002 0.000 0.279 119 V C 0.683 176.707 176.094 -0.117 0.000 1.048 119 V CA -0.153 62.270 62.300 0.206 0.000 0.967 119 V CB 1.073 33.016 31.823 0.200 0.000 0.988 119 V HN 1.060 nan 8.190 nan 0.000 0.473 120 E N 2.055 122.194 120.200 -0.102 0.000 2.298 120 E HA -0.186 4.163 4.350 -0.002 0.000 0.235 120 E C 0.006 176.397 176.600 -0.348 0.000 1.167 120 E CA 0.333 56.608 56.400 -0.208 0.000 0.708 120 E CB -0.720 28.759 29.700 -0.367 0.000 1.236 120 E HN 1.004 nan 8.360 nan 0.000 0.386 121 A N 0.084 122.702 122.820 -0.337 0.000 2.286 121 A HA 0.678 4.996 4.320 -0.002 0.000 0.286 121 A C 1.565 179.031 177.584 -0.197 0.000 1.097 121 A CA 0.605 52.367 52.037 -0.458 0.000 0.821 121 A CB 0.900 19.762 19.000 -0.231 0.000 1.076 121 A HN 1.240 nan 8.150 nan 0.000 0.490 122 G N -0.323 108.385 108.800 -0.152 0.000 2.179 122 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.260 122 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.260 122 G C 0.206 175.070 174.900 -0.061 0.000 0.977 122 G CA 0.296 45.341 45.100 -0.092 0.000 0.641 122 G HN 0.873 nan 8.290 nan 0.000 0.533 123 L N 1.029 122.216 121.223 -0.059 0.000 2.559 123 L HA 0.353 4.691 4.340 -0.002 0.000 0.274 123 L C 0.963 177.819 176.870 -0.024 0.000 1.205 123 L CA 0.188 55.008 54.840 -0.033 0.000 0.907 123 L CB 0.150 42.191 42.059 -0.030 0.000 1.153 123 L HN 0.145 nan 8.230 nan 0.000 0.490 124 R N 1.988 122.477 120.500 -0.018 0.000 2.867 124 R HA 0.705 5.044 4.340 -0.002 0.000 0.268 124 R C -0.835 175.460 176.300 -0.010 0.000 1.014 124 R CA -0.800 55.290 56.100 -0.018 0.000 0.946 124 R CB 2.260 32.546 30.300 -0.025 0.000 1.208 124 R HN 0.452 nan 8.270 nan 0.000 0.477 125 T N -0.666 113.882 114.554 -0.010 0.000 2.993 125 T HA 0.294 4.643 4.350 -0.002 0.000 0.312 125 T C 0.522 175.215 174.700 -0.011 0.000 1.115 125 T CA -0.474 61.623 62.100 -0.004 0.000 1.027 125 T CB 1.760 70.631 68.868 0.005 0.000 1.116 125 T HN 0.706 nan 8.240 nan 0.000 0.464 126 G N 2.056 110.851 108.800 -0.009 0.000 3.061 126 G HA2 0.005 3.964 3.960 -0.002 0.000 0.208 126 G HA3 0.005 3.964 3.960 -0.002 0.000 0.208 126 G C 0.521 175.411 174.900 -0.016 0.000 1.175 126 G CA -0.087 45.003 45.100 -0.016 0.000 0.812 126 G HN 0.505 nan 8.290 nan 0.000 0.523 127 N N 0.878 119.574 118.700 -0.007 0.000 2.485 127 N HA 0.133 4.871 4.740 -0.002 0.000 0.243 127 N C 1.304 176.800 175.510 -0.024 0.000 0.987 127 N CA -0.325 52.727 53.050 0.004 0.000 0.940 127 N CB 1.230 39.739 38.487 0.038 0.000 1.122 127 N HN 0.160 nan 8.380 nan 0.000 0.509 128 K N 2.931 123.268 120.400 -0.105 0.000 2.107 128 K HA -0.208 4.111 4.320 -0.002 0.000 0.211 128 K C 0.050 176.499 176.600 -0.252 0.000 1.049 128 K CA 1.847 57.964 56.287 -0.283 0.000 0.927 128 K CB -0.017 32.143 32.500 -0.567 0.000 0.714 128 K HN 0.588 nan 8.250 nan 0.000 0.452 129 Y N -0.451 119.902 120.300 0.087 0.000 2.751 129 Y HA 0.311 4.860 4.550 -0.002 0.000 0.289 129 Y C -0.399 175.563 175.900 0.103 0.000 1.110 129 Y CA -0.721 57.455 58.100 0.126 0.000 1.251 129 Y CB 1.168 39.600 38.460 -0.047 0.000 1.178 129 Y HN -0.092 nan 8.280 nan 0.000 0.540 130 S N 2.032 117.848 115.700 0.192 0.000 2.481 130 S HA 0.276 4.745 4.470 -0.002 0.000 0.262 130 S C -3.105 171.547 174.600 0.087 0.000 1.061 130 S CA -1.145 57.139 58.200 0.139 0.000 1.039 130 S CB 0.923 64.182 63.200 0.098 0.000 1.170 130 S HN -0.022 nan 8.310 nan 0.000 0.437 131 P HA 0.330 nan 4.420 nan 0.000 0.272 131 P C -1.010 176.403 177.300 0.188 0.000 1.223 131 P CA -0.350 62.822 63.100 0.119 0.000 0.784 131 P CB 0.329 32.073 31.700 0.074 0.000 0.923 132 F N 3.915 123.894 119.950 0.048 0.000 2.477 132 F HA 0.462 4.988 4.527 -0.002 0.000 0.335 132 F C -1.902 173.923 175.800 0.042 0.000 1.130 132 F CA -2.541 55.496 58.000 0.062 0.000 0.948 132 F CB 1.985 41.055 39.000 0.115 0.000 1.154 132 F HN 0.158 nan 8.300 nan 0.000 0.439 133 P HA 0.182 nan 4.420 nan 0.000 0.272 133 P C 0.451 177.626 177.300 -0.208 0.000 1.408 133 P CA 0.240 63.033 63.100 -0.513 0.000 0.996 133 P CB 0.550 31.840 31.700 -0.683 0.000 1.481 134 E N 1.182 121.325 120.200 -0.094 0.000 2.065 134 E HA -0.259 4.090 4.350 -0.002 0.000 0.201 134 E C 1.931 178.506 176.600 -0.041 0.000 1.016 134 E CA 1.830 58.205 56.400 -0.042 0.000 0.818 134 E CB -0.432 29.272 29.700 0.006 0.000 0.749 134 E HN 0.244 nan 8.360 nan 0.000 0.453 135 E N 0.275 120.461 120.200 -0.024 0.000 2.065 135 E HA -0.218 4.130 4.350 -0.002 0.000 0.201 135 E C 1.914 178.470 176.600 -0.072 0.000 1.016 135 E CA 1.205 57.588 56.400 -0.029 0.000 0.818 135 E CB -0.480 29.214 29.700 -0.010 0.000 0.749 135 E HN 0.237 nan 8.360 nan 0.000 0.453 136 L N 0.828 121.981 121.223 -0.117 0.000 2.083 136 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 136 L C 1.743 178.479 176.870 -0.223 0.000 1.083 136 L CA 1.823 56.557 54.840 -0.176 0.000 0.752 136 L CB -0.743 41.184 42.059 -0.221 0.000 0.899 136 L HN 0.137 nan 8.230 nan 0.000 0.433 137 N N 0.274 118.840 118.700 -0.224 0.000 2.069 137 N HA -0.233 4.506 4.740 -0.002 0.000 0.191 137 N C 1.879 177.339 175.510 -0.083 0.000 1.031 137 N CA 1.880 54.796 53.050 -0.224 0.000 0.852 137 N CB -0.365 38.059 38.487 -0.104 0.000 1.018 137 N HN 0.544 nan 8.380 nan 0.000 0.423 138 R N 0.680 121.172 120.500 -0.013 0.000 2.075 138 R HA -0.011 4.328 4.340 -0.002 0.000 0.232 138 R C 1.081 177.427 176.300 0.077 0.000 1.126 138 R CA 0.644 56.801 56.100 0.095 0.000 0.963 138 R CB -0.441 29.908 30.300 0.081 0.000 0.858 138 R HN 0.274 nan 8.270 nan 0.000 0.435 142 G N 1.350 110.245 108.800 0.157 0.000 2.450 142 G HA2 0.061 4.020 3.960 -0.002 0.000 0.220 142 G HA3 0.061 4.020 3.960 -0.002 0.000 0.220 142 G C 1.565 176.576 174.900 0.186 0.000 1.130 142 G CA 1.245 46.500 45.100 0.258 0.000 0.760 142 G HN 0.691 nan 8.290 nan 0.000 0.557 143 A N -0.094 122.762 122.820 0.061 0.000 2.119 143 A HA 0.305 4.624 4.320 -0.002 0.000 0.217 143 A C 2.194 179.750 177.584 -0.047 0.000 1.153 143 A CA 0.733 52.772 52.037 0.003 0.000 0.692 143 A CB -0.114 18.858 19.000 -0.047 0.000 0.799 143 A HN 0.409 nan 8.150 nan 0.000 0.458 144 I N -1.060 119.474 120.570 -0.059 0.000 3.339 144 I HA 0.142 4.311 4.170 -0.002 0.000 0.285 144 I C 1.501 177.591 176.117 -0.045 0.000 1.201 144 I CA 0.158 61.382 61.300 -0.127 0.000 1.434 144 I CB -0.106 37.792 38.000 -0.170 0.000 1.152 144 I HN 0.241 nan 8.210 nan 0.000 0.443 145 A N 1.222 124.007 122.820 -0.058 0.000 2.547 145 A HA -0.082 4.237 4.320 -0.002 0.000 0.233 145 A C 0.295 177.760 177.584 -0.199 0.000 1.067 145 A CA 0.719 52.649 52.037 -0.178 0.000 0.763 145 A CB -0.023 18.768 19.000 -0.349 0.000 1.007 145 A HN 0.366 nan 8.150 nan 0.000 0.506 146 D N -0.604 119.679 120.400 -0.195 0.000 2.431 146 D HA 0.240 4.879 4.640 -0.002 0.000 0.227 146 D C -0.199 175.967 176.300 -0.223 0.000 1.030 146 D CA 0.376 54.307 54.000 -0.115 0.000 0.897 146 D CB 0.142 40.931 40.800 -0.018 0.000 1.058 146 D HN 0.412 nan 8.370 nan 0.000 0.500 147 L N 0.839 121.850 121.223 -0.352 0.000 2.362 147 L HA 0.513 4.852 4.340 -0.002 0.000 0.275 147 L C -1.122 175.341 176.870 -0.678 0.000 0.998 147 L CA -0.855 53.728 54.840 -0.428 0.000 0.820 147 L CB 1.754 43.565 42.059 -0.413 0.000 1.270 147 L HN -0.031 nan 8.230 nan 0.000 0.415 148 H N 2.797 121.605 119.070 -0.437 0.000 2.638 148 H HA 0.375 4.930 4.556 -0.002 0.000 0.317 148 H C -1.087 174.035 175.328 -0.343 0.000 1.006 148 H CA -0.193 55.661 56.048 -0.323 0.000 1.222 148 H CB 0.828 30.453 29.762 -0.228 0.000 1.419 148 H HN 0.324 nan 8.280 nan 0.000 0.489 149 F N 2.351 122.398 119.950 0.161 0.000 2.406 149 F HA 0.419 4.945 4.527 -0.002 0.000 0.358 149 F C 0.770 176.605 175.800 0.060 0.000 1.161 149 F CA -0.779 57.320 58.000 0.165 0.000 1.185 149 F CB 0.464 39.540 39.000 0.127 0.000 1.421 149 F HN 0.549 nan 8.300 nan 0.000 0.576 150 A N 5.205 128.130 122.820 0.175 0.000 2.354 150 A HA 0.456 4.775 4.320 -0.002 0.000 0.269 150 A C -1.697 175.957 177.584 0.117 0.000 1.109 150 A CA -1.401 50.686 52.037 0.084 0.000 0.800 150 A CB 0.598 19.619 19.000 0.035 0.000 1.045 150 A HN 0.424 nan 8.150 nan 0.000 0.489 151 P HA -0.023 nan 4.420 nan 0.000 0.215 151 P C 0.755 178.157 177.300 0.170 0.000 1.157 151 P CA 1.945 65.101 63.100 0.093 0.000 0.859 151 P CB -0.056 31.682 31.700 0.062 0.000 0.786 152 T N -5.751 108.903 114.554 0.167 0.000 2.858 152 T HA 0.606 4.955 4.350 -0.002 0.000 0.285 152 T C 1.396 176.169 174.700 0.122 0.000 1.052 152 T CA -0.217 62.004 62.100 0.202 0.000 1.009 152 T CB 1.056 70.044 68.868 0.201 0.000 1.241 152 T HN -0.005 nan 8.240 nan 0.000 0.542 153 G N -0.921 107.936 108.800 0.094 0.000 2.421 153 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.217 153 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.217 153 G C 1.274 176.187 174.900 0.021 0.000 1.143 153 G CA 0.732 45.856 45.100 0.040 0.000 0.784 153 G HN 0.801 nan 8.290 nan 0.000 0.541 154 Q N 0.133 119.954 119.800 0.035 0.000 2.084 154 Q HA -0.040 4.299 4.340 -0.002 0.000 0.202 154 Q C 2.809 178.812 176.000 0.005 0.000 0.978 154 Q CA 1.426 57.242 55.803 0.021 0.000 0.844 154 Q CB -0.261 28.501 28.738 0.041 0.000 0.898 154 Q HN 0.403 nan 8.270 nan 0.000 0.426 155 A N 1.222 124.052 122.820 0.016 0.000 1.902 155 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 155 A C 2.010 179.567 177.584 -0.044 0.000 1.181 155 A CA 1.772 53.801 52.037 -0.013 0.000 0.623 155 A CB -0.556 18.444 19.000 -0.000 0.000 0.818 155 A HN 0.395 nan 8.150 nan 0.000 0.443 156 K N -0.376 120.004 120.400 -0.034 0.000 2.032 156 K HA -0.225 4.094 4.320 -0.002 0.000 0.209 156 K C 1.464 178.015 176.600 -0.082 0.000 1.048 156 K CA 1.898 58.144 56.287 -0.069 0.000 0.927 156 K CB -0.242 32.229 32.500 -0.047 0.000 0.712 156 K HN 0.400 nan 8.250 nan 0.000 0.441 157 D N 0.590 120.958 120.400 -0.053 0.000 2.104 157 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 157 D C 1.721 177.984 176.300 -0.061 0.000 0.994 157 D CA 1.031 54.999 54.000 -0.052 0.000 0.830 157 D CB -0.553 40.227 40.800 -0.033 0.000 0.959 157 D HN 0.269 nan 8.370 nan 0.000 0.452 158 N N 0.637 119.303 118.700 -0.056 0.000 2.094 158 N HA -0.130 4.609 4.740 -0.002 0.000 0.191 158 N C 2.141 177.596 175.510 -0.091 0.000 1.023 158 N CA 0.540 53.554 53.050 -0.061 0.000 0.857 158 N CB -0.496 37.960 38.487 -0.052 0.000 1.013 158 N HN 0.267 nan 8.380 nan 0.000 0.426 159 L N 0.465 121.613 121.223 -0.124 0.000 2.056 159 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 159 L C 2.193 178.960 176.870 -0.172 0.000 1.078 159 L CA 0.718 55.443 54.840 -0.191 0.000 0.749 159 L CB -0.458 41.424 42.059 -0.296 0.000 0.901 159 L HN 0.079 nan 8.230 nan 0.000 0.433 160 L N -0.435 120.705 121.223 -0.137 0.000 2.046 160 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 160 L C 2.484 179.302 176.870 -0.086 0.000 1.077 160 L CA 1.405 56.179 54.840 -0.111 0.000 0.747 160 L CB -0.624 41.382 42.059 -0.089 0.000 0.896 160 L HN 0.131 nan 8.230 nan 0.000 0.432 161 K N 0.318 120.673 120.400 -0.075 0.000 2.360 161 K HA -0.161 4.158 4.320 -0.002 0.000 0.201 161 K C 0.875 177.439 176.600 -0.060 0.000 1.046 161 K CA 1.173 57.425 56.287 -0.059 0.000 0.940 161 K CB -0.060 32.410 32.500 -0.050 0.000 0.748 161 K HN 0.522 nan 8.250 nan 0.000 0.465 162 E N 0.106 120.261 120.200 -0.075 0.000 2.496 162 E HA 0.056 4.404 4.350 -0.002 0.000 0.200 162 E C -0.387 176.170 176.600 -0.071 0.000 1.016 162 E CA -0.248 56.110 56.400 -0.069 0.000 0.962 162 E CB -0.010 29.645 29.700 -0.075 0.000 1.071 162 E HN 0.215 nan 8.360 nan 0.000 0.457 163 N N 2.041 120.698 118.700 -0.071 0.000 2.776 163 N HA -0.137 4.602 4.740 -0.002 0.000 0.249 163 N C -0.950 174.518 175.510 -0.070 0.000 1.111 163 N CA 0.410 53.424 53.050 -0.061 0.000 0.711 163 N CB -0.343 38.119 38.487 -0.041 0.000 1.065 163 N HN 0.216 nan 8.380 nan 0.000 0.556 164 K N 1.521 121.853 120.400 -0.113 0.000 2.234 164 K HA 0.217 4.536 4.320 -0.002 0.000 0.282 164 K C 0.213 176.745 176.600 -0.113 0.000 1.039 164 K CA -0.402 55.807 56.287 -0.130 0.000 0.928 164 K CB 1.111 33.444 32.500 -0.279 0.000 1.039 164 K HN 0.093 nan 8.250 nan 0.000 0.470 165 K N 0.967 121.326 120.400 -0.068 0.000 2.561 165 K HA -0.125 4.194 4.320 -0.002 0.000 0.280 165 K C 1.084 177.622 176.600 -0.104 0.000 0.975 165 K CA 0.125 56.376 56.287 -0.059 0.000 1.024 165 K CB 0.415 32.902 32.500 -0.021 0.000 0.883 165 K HN 0.749 nan 8.250 nan 0.000 0.496 166 A N 2.671 125.433 122.820 -0.096 0.000 2.016 166 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 166 A C 1.263 178.756 177.584 -0.152 0.000 1.162 166 A CA 1.448 53.407 52.037 -0.129 0.000 0.662 166 A CB -0.282 18.666 19.000 -0.087 0.000 0.812 166 A HN 0.904 nan 8.150 nan 0.000 0.450 167 D N 0.122 120.475 120.400 -0.078 0.000 2.352 167 D HA -0.051 4.588 4.640 -0.002 0.000 0.232 167 D C 1.018 177.292 176.300 -0.045 0.000 1.055 167 D CA 1.140 55.130 54.000 -0.016 0.000 0.891 167 D CB -0.409 40.431 40.800 0.067 0.000 0.897 167 D HN 0.437 nan 8.370 nan 0.000 0.529 168 S N -0.883 114.685 115.700 -0.221 0.000 2.819 168 S HA 0.315 4.784 4.470 -0.002 0.000 0.249 168 S C 0.211 174.407 174.600 -0.674 0.000 1.030 168 S CA -0.755 57.274 58.200 -0.286 0.000 1.052 168 S CB -0.255 62.918 63.200 -0.046 0.000 1.017 168 S HN 0.121 nan 8.310 nan 0.000 0.576 169 I N 2.013 122.028 120.570 -0.924 0.000 2.433 169 I HA 0.565 4.733 4.170 -0.002 0.000 0.292 169 I C -1.457 173.993 176.117 -1.112 0.000 1.001 169 I CA -1.000 59.812 61.300 -0.813 0.000 1.119 169 I CB 1.720 39.486 38.000 -0.390 0.000 1.289 169 I HN 0.113 nan 8.210 nan 0.000 0.438 170 F N 5.113 125.050 119.950 -0.022 0.000 2.507 170 F HA 0.439 4.965 4.527 -0.002 0.000 0.328 170 F C -0.139 175.731 175.800 0.117 0.000 1.136 170 F CA -1.119 56.918 58.000 0.062 0.000 0.930 170 F CB 1.391 40.473 39.000 0.136 0.000 1.166 170 F HN -0.040 nan 8.300 nan 0.000 0.436 171 V N 2.531 122.586 119.914 0.236 0.000 2.387 171 V HA 0.113 4.232 4.120 -0.002 0.000 0.260 171 V C 0.925 177.200 176.094 0.302 0.000 1.054 171 V CA 0.433 62.873 62.300 0.233 0.000 0.967 171 V CB 0.636 32.577 31.823 0.196 0.000 1.036 171 V HN 1.030 nan 8.190 nan 0.000 0.481 172 T N 1.037 115.751 114.554 0.267 0.000 3.014 172 T HA 0.434 4.783 4.350 -0.002 0.000 0.250 172 T C 0.863 175.566 174.700 0.005 0.000 1.060 172 T CA 0.452 62.666 62.100 0.191 0.000 1.040 172 T CB 0.293 69.258 68.868 0.163 0.000 0.971 172 T HN 1.534 nan 8.240 nan 0.000 0.497 173 G N 1.689 110.456 108.800 -0.054 0.000 2.705 173 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 173 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 173 G C -0.756 174.027 174.900 -0.195 0.000 1.285 173 G CA -0.567 44.246 45.100 -0.478 0.000 0.800 173 G HN 0.685 nan 8.290 nan 0.000 0.611 174 N N -0.045 118.571 118.700 -0.141 0.000 2.468 174 N HA 0.328 5.067 4.740 -0.002 0.000 0.265 174 N C 1.973 177.447 175.510 -0.060 0.000 1.199 174 N CA 0.889 53.912 53.050 -0.045 0.000 0.928 174 N CB 1.043 39.526 38.487 -0.006 0.000 1.059 174 N HN 1.113 nan 8.380 nan 0.000 0.467 175 T N 0.905 115.447 114.554 -0.020 0.000 3.072 175 T HA -0.001 4.348 4.350 -0.002 0.000 0.266 175 T C 1.630 176.319 174.700 -0.019 0.000 1.127 175 T CA 0.715 62.798 62.100 -0.030 0.000 1.107 175 T CB -0.288 68.565 68.868 -0.026 0.000 0.910 175 T HN 0.457 nan 8.240 nan 0.000 0.513 176 A N 2.124 124.944 122.820 0.000 0.000 1.978 176 A HA 0.060 4.379 4.320 -0.002 0.000 0.220 176 A C 2.319 179.907 177.584 0.007 0.000 1.170 176 A CA 1.289 53.336 52.037 0.017 0.000 0.636 176 A CB -0.638 18.384 19.000 0.037 0.000 0.810 176 A HN 0.555 nan 8.150 nan 0.000 0.448 177 I N 0.233 120.793 120.570 -0.016 0.000 2.315 177 I HA -0.193 3.975 4.170 -0.002 0.000 0.248 177 I C 1.709 177.805 176.117 -0.035 0.000 1.117 177 I CA 1.658 62.938 61.300 -0.034 0.000 1.404 177 I CB -1.669 36.308 38.000 -0.038 0.000 1.071 177 I HN 0.291 nan 8.210 nan 0.000 0.419 178 D N 1.661 122.047 120.400 -0.022 0.000 2.133 178 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 178 D C 2.339 178.666 176.300 0.046 0.000 0.997 178 D CA 1.752 55.754 54.000 0.002 0.000 0.840 178 D CB -0.081 40.719 40.800 0.000 0.000 0.947 178 D HN 0.332 nan 8.370 nan 0.000 0.452 179 A N 0.484 123.350 122.820 0.077 0.000 1.917 179 A HA -0.212 4.106 4.320 -0.002 0.000 0.219 179 A C 2.195 179.825 177.584 0.077 0.000 1.182 179 A CA 1.221 53.379 52.037 0.202 0.000 0.633 179 A CB -0.947 18.197 19.000 0.240 0.000 0.819 179 A HN 0.266 nan 8.150 nan 0.000 0.448 180 L N -0.216 120.948 121.223 -0.097 0.000 2.081 180 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 180 L C 2.288 179.099 176.870 -0.098 0.000 1.080 180 L CA 1.387 56.105 54.840 -0.204 0.000 0.754 180 L CB -0.840 41.078 42.059 -0.236 0.000 0.893 180 L HN 0.432 nan 8.230 nan 0.000 0.433 181 N N -0.509 118.161 118.700 -0.050 0.000 2.166 181 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 181 N C 1.810 177.283 175.510 -0.061 0.000 1.019 181 N CA 2.006 55.032 53.050 -0.040 0.000 0.856 181 N CB -0.315 38.163 38.487 -0.015 0.000 0.993 181 N HN 0.385 nan 8.380 nan 0.000 0.426 182 T N -0.333 114.172 114.554 -0.083 0.000 2.939 182 T HA -0.048 4.301 4.350 -0.002 0.000 0.254 182 T C 2.175 176.723 174.700 -0.254 0.000 1.041 182 T CA 1.519 63.489 62.100 -0.217 0.000 1.142 182 T CB -0.349 68.241 68.868 -0.464 0.000 0.874 182 T HN 0.475 nan 8.240 nan 0.000 0.452 183 T N 0.808 115.261 114.554 -0.168 0.000 2.812 183 T HA 0.043 4.392 4.350 -0.002 0.000 0.264 183 T C 1.041 175.721 174.700 -0.034 0.000 1.042 183 T CA 0.248 62.305 62.100 -0.071 0.000 1.140 183 T CB -0.867 68.112 68.868 0.185 0.000 0.870 183 T HN 0.109 nan 8.240 nan 0.000 0.445 184 V N 2.709 122.595 119.914 -0.047 0.000 2.521 184 V HA 0.301 4.420 4.120 -0.002 0.000 0.286 184 V C 0.477 176.546 176.094 -0.040 0.000 1.034 184 V CA -0.189 62.077 62.300 -0.058 0.000 1.045 184 V CB 0.233 32.013 31.823 -0.072 0.000 0.974 184 V HN 0.414 nan 8.190 nan 0.000 0.480 185 R N 2.835 123.327 120.500 -0.013 0.000 2.437 185 R HA 0.400 4.739 4.340 -0.002 0.000 0.310 185 R C 1.133 177.460 176.300 0.045 0.000 0.955 185 R CA 0.199 56.320 56.100 0.034 0.000 0.851 185 R CB 1.337 31.701 30.300 0.105 0.000 1.161 185 R HN 0.892 nan 8.270 nan 0.000 0.446 186 D N 2.328 122.740 120.400 0.020 0.000 2.106 186 D HA -0.149 4.490 4.640 -0.002 0.000 0.191 186 D C 1.522 177.841 176.300 0.031 0.000 0.997 186 D CA 1.654 55.662 54.000 0.014 0.000 0.834 186 D CB -0.455 40.346 40.800 0.001 0.000 0.956 186 D HN 0.687 nan 8.370 nan 0.000 0.448 187 G N -1.724 107.097 108.800 0.034 0.000 2.990 187 G HA2 0.225 4.184 3.960 -0.002 0.000 0.206 187 G HA3 0.225 4.184 3.960 -0.002 0.000 0.206 187 G C 0.385 175.310 174.900 0.042 0.000 1.169 187 G CA 0.091 45.206 45.100 0.025 0.000 0.819 187 G HN 0.624 nan 8.290 nan 0.000 0.517 188 Y N 2.392 122.665 120.300 -0.044 0.000 2.788 188 Y HA 0.279 4.828 4.550 -0.002 0.000 0.341 188 Y C 0.674 176.535 175.900 -0.065 0.000 1.258 188 Y CA 0.320 58.392 58.100 -0.048 0.000 1.503 188 Y CB 0.672 39.098 38.460 -0.056 0.000 1.325 188 Y HN 0.172 nan 8.280 nan 0.000 0.614 189 S N 5.215 120.425 115.700 -0.817 0.000 2.556 189 S HA 0.514 4.983 4.470 -0.002 0.000 0.271 189 S C -1.779 172.487 174.600 -0.557 0.000 1.135 189 S CA -0.840 57.054 58.200 -0.509 0.000 0.858 189 S CB 2.098 65.135 63.200 -0.270 0.000 1.114 189 S HN 0.929 nan 8.310 nan 0.000 0.468 190 H N 0.891 119.752 119.070 -0.347 0.000 3.086 190 H HA 0.358 4.913 4.556 -0.002 0.000 0.353 190 H C -2.784 172.490 175.328 -0.090 0.000 1.134 190 H CA -1.224 54.725 56.048 -0.165 0.000 1.248 190 H CB 2.249 32.007 29.762 -0.006 0.000 1.878 190 H HN 0.409 nan 8.280 nan 0.000 0.527 191 P HA -0.173 nan 4.420 nan 0.000 0.217 191 P C 1.578 178.954 177.300 0.127 0.000 1.151 191 P CA 1.223 64.357 63.100 0.058 0.000 0.849 191 P CB 0.372 32.066 31.700 -0.009 0.000 0.787 192 V N -0.560 119.556 119.914 0.337 0.000 2.343 192 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 192 V C 2.454 178.527 176.094 -0.036 0.000 1.051 192 V CA 1.581 63.916 62.300 0.058 0.000 1.036 192 V CB -1.311 30.562 31.823 0.085 0.000 0.654 192 V HN 0.103 nan 8.190 nan 0.000 0.451 193 L N -0.160 121.058 121.223 -0.008 0.000 2.191 193 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 193 L C 2.326 179.160 176.870 -0.060 0.000 1.103 193 L CA 1.247 56.039 54.840 -0.080 0.000 0.769 193 L CB -0.709 41.252 42.059 -0.164 0.000 0.908 193 L HN 0.387 nan 8.230 nan 0.000 0.438 194 D N -0.023 120.350 120.400 -0.046 0.000 2.085 194 D HA -0.177 4.462 4.640 -0.002 0.000 0.199 194 D C 2.193 178.466 176.300 -0.046 0.000 0.981 194 D CA 1.056 55.029 54.000 -0.045 0.000 0.834 194 D CB -0.275 40.500 40.800 -0.041 0.000 0.992 194 D HN 0.317 nan 8.370 nan 0.000 0.457 195 Q N 0.280 120.038 119.800 -0.069 0.000 2.217 195 Q HA -0.121 4.218 4.340 -0.002 0.000 0.209 195 Q C 2.221 178.200 176.000 -0.035 0.000 0.988 195 Q CA 0.840 56.597 55.803 -0.077 0.000 0.878 195 Q CB 0.052 28.676 28.738 -0.190 0.000 0.909 195 Q HN 0.144 nan 8.270 nan 0.000 0.424 196 V N -0.605 119.287 119.914 -0.037 0.000 2.719 196 V HA -0.060 4.059 4.120 -0.002 0.000 0.252 196 V C 1.533 177.629 176.094 0.004 0.000 1.065 196 V CA 1.129 63.443 62.300 0.024 0.000 1.086 196 V CB -0.953 30.882 31.823 0.020 0.000 0.700 196 V HN 0.669 nan 8.190 nan 0.000 0.467 197 G N 0.995 109.784 108.800 -0.018 0.000 2.629 197 G HA2 -0.392 3.566 3.960 -0.002 0.000 0.313 197 G HA3 -0.392 3.566 3.960 -0.002 0.000 0.313 197 G C 0.494 175.377 174.900 -0.027 0.000 1.217 197 G CA 0.788 45.875 45.100 -0.021 0.000 0.994 197 G HN 0.501 nan 8.290 nan 0.000 0.549 198 E N 1.463 121.648 120.200 -0.025 0.000 2.548 198 E HA 0.302 4.651 4.350 -0.002 0.000 0.206 198 E C -0.512 176.062 176.600 -0.043 0.000 1.005 198 E CA 0.024 56.402 56.400 -0.037 0.000 0.951 198 E CB 0.300 29.978 29.700 -0.036 0.000 1.035 198 E HN 0.553 nan 8.360 nan 0.000 0.470 199 D N 1.836 122.220 120.400 -0.027 0.000 2.414 199 D HA 0.035 4.674 4.640 -0.002 0.000 0.242 199 D C 0.214 176.484 176.300 -0.051 0.000 1.129 199 D CA 0.214 54.200 54.000 -0.024 0.000 0.885 199 D CB 0.836 41.640 40.800 0.006 0.000 1.198 199 D HN -0.119 nan 8.370 nan 0.000 0.437 203 L N 6.726 127.862 121.223 -0.144 0.000 2.298 203 L HA 0.656 4.995 4.340 -0.002 0.000 0.284 203 L C -1.294 175.588 176.870 0.020 0.000 1.013 203 L CA -0.399 54.431 54.840 -0.017 0.000 0.824 203 L CB 1.390 43.460 42.059 0.019 0.000 1.221 203 L HN 0.532 nan 8.230 nan 0.000 0.418 204 L N 4.873 126.101 121.223 0.009 0.000 2.307 204 L HA 0.693 5.032 4.340 -0.002 0.000 0.282 204 L C -0.564 176.329 176.870 0.038 0.000 1.051 204 L CA 0.489 55.300 54.840 -0.048 0.000 0.804 204 L CB 1.698 43.596 42.059 -0.267 0.000 1.197 204 L HN 0.695 nan 8.230 nan 0.000 0.431 205 T N 5.330 119.909 114.554 0.042 0.000 2.985 205 T HA 0.796 5.145 4.350 -0.002 0.000 0.315 205 T C -0.374 174.362 174.700 0.060 0.000 1.001 205 T CA -0.159 61.996 62.100 0.092 0.000 1.016 205 T CB 1.126 70.039 68.868 0.075 0.000 0.993 205 T HN 0.879 nan 8.240 nan 0.000 0.454 221 K N 1.207 121.583 120.400 -0.041 0.000 2.026 221 K HA -0.009 4.310 4.320 -0.002 0.000 0.208 221 K C 2.092 178.761 176.600 0.114 0.000 1.048 221 K CA 1.557 57.847 56.287 0.006 0.000 0.929 221 K CB -0.283 32.178 32.500 -0.066 0.000 0.713 221 K HN 0.184 nan 8.250 nan 0.000 0.439 222 A N 1.622 124.521 122.820 0.131 0.000 1.873 222 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 222 A C 2.168 179.905 177.584 0.255 0.000 1.193 222 A CA 1.619 53.780 52.037 0.207 0.000 0.629 222 A CB -0.761 18.356 19.000 0.195 0.000 0.826 222 A HN 0.215 nan 8.150 nan 0.000 0.447 223 I N -0.938 119.770 120.570 0.230 0.000 2.163 223 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 223 I C 2.735 178.968 176.117 0.193 0.000 1.085 223 I CA 1.802 63.216 61.300 0.191 0.000 1.347 223 I CB -0.331 37.766 38.000 0.160 0.000 1.044 223 I HN 0.449 nan 8.210 nan 0.000 0.408 224 R N 1.263 121.909 120.500 0.243 0.000 2.103 224 R HA -0.260 4.079 4.340 -0.002 0.000 0.234 224 R C 2.426 178.835 176.300 0.182 0.000 1.132 224 R CA 2.010 58.241 56.100 0.219 0.000 0.925 224 R CB -0.322 30.130 30.300 0.253 0.000 0.842 224 R HN 0.170 nan 8.270 nan 0.000 0.430 225 R N 0.353 120.953 120.500 0.168 0.000 2.179 225 R HA -0.204 4.135 4.340 -0.002 0.000 0.238 225 R C 2.457 178.941 176.300 0.307 0.000 1.119 225 R CA 2.658 58.847 56.100 0.149 0.000 0.915 225 R CB -0.782 29.507 30.300 -0.018 0.000 0.870 225 R HN 0.358 nan 8.270 nan 0.000 0.432 226 I N 0.217 121.048 120.570 0.435 0.000 2.113 226 I HA -0.349 3.820 4.170 -0.002 0.000 0.242 226 I C 2.213 178.540 176.117 0.350 0.000 1.064 226 I CA 1.640 63.205 61.300 0.441 0.000 1.320 226 I CB -0.423 37.733 38.000 0.259 0.000 1.028 226 I HN 0.083 nan 8.210 nan 0.000 0.406 227 V N 0.954 120.993 119.914 0.209 0.000 2.568 227 V HA -0.242 3.877 4.120 -0.002 0.000 0.253 227 V C 2.423 178.615 176.094 0.163 0.000 1.072 227 V CA 2.068 64.455 62.300 0.144 0.000 1.084 227 V CB -1.400 30.454 31.823 0.052 0.000 0.676 227 V HN 0.620 nan 8.190 nan 0.000 0.469 228 G N -0.520 108.383 108.800 0.172 0.000 2.404 228 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.213 228 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.213 228 G C 1.430 176.401 174.900 0.119 0.000 1.189 228 G CA 0.563 45.738 45.100 0.126 0.000 0.796 228 G HN 0.498 nan 8.290 nan 0.000 0.532 229 E N -0.502 119.812 120.200 0.190 0.000 2.153 229 E HA 0.004 4.353 4.350 -0.002 0.000 0.194 229 E C -0.265 176.196 176.600 -0.233 0.000 0.988 229 E CA 0.617 57.026 56.400 0.014 0.000 0.811 229 E CB -0.069 29.704 29.700 0.121 0.000 0.746 229 E HN 0.410 nan 8.360 nan 0.000 0.466 230 F N -1.433 118.568 119.950 0.085 0.000 2.507 230 F HA 0.390 4.916 4.527 -0.002 0.000 0.328 230 F C 1.047 176.875 175.800 0.046 0.000 1.136 230 F CA -0.505 57.534 58.000 0.065 0.000 0.930 230 F CB 1.460 40.505 39.000 0.074 0.000 1.166 230 F HN -0.127 nan 8.300 nan 0.000 0.436 231 E N 0.371 120.667 120.200 0.161 0.000 2.474 231 E HA 0.028 4.376 4.350 -0.002 0.000 0.194 231 E C 0.557 177.213 176.600 0.092 0.000 1.041 231 E CA 0.729 57.189 56.400 0.100 0.000 0.874 231 E CB -0.247 29.486 29.700 0.054 0.000 0.914 231 E HN 0.538 nan 8.360 nan 0.000 0.498 232 D N -0.409 120.063 120.400 0.120 0.000 2.358 232 D HA 0.195 4.833 4.640 -0.002 0.000 0.224 232 D C -0.619 175.720 176.300 0.065 0.000 1.123 232 D CA 0.117 54.164 54.000 0.078 0.000 0.833 232 D CB 0.939 41.782 40.800 0.073 0.000 0.946 232 D HN 0.244 nan 8.370 nan 0.000 0.505 233 V N 1.113 121.075 119.914 0.080 0.000 2.448 233 V HA 0.299 4.417 4.120 -0.002 0.000 0.295 233 V C -0.195 175.901 176.094 0.003 0.000 1.025 233 V CA -0.633 61.688 62.300 0.035 0.000 0.859 233 V CB 2.289 34.134 31.823 0.037 0.000 0.988 233 V HN -0.100 nan 8.190 nan 0.000 0.431 234 Q N 2.777 122.563 119.800 -0.023 0.000 2.348 234 Q HA 0.736 5.075 4.340 -0.002 0.000 0.271 234 Q C -1.461 174.484 176.000 -0.092 0.000 1.067 234 Q CA -0.759 55.017 55.803 -0.046 0.000 0.839 234 Q CB 2.972 31.741 28.738 0.052 0.000 1.354 234 Q HN 0.543 nan 8.270 nan 0.000 0.447 235 V N 1.843 121.652 119.914 -0.175 0.000 2.495 235 V HA 0.437 4.556 4.120 -0.002 0.000 0.298 235 V C -0.560 175.460 176.094 -0.124 0.000 1.031 235 V CA -0.751 61.441 62.300 -0.179 0.000 0.871 235 V CB 1.829 33.492 31.823 -0.267 0.000 0.988 235 V HN 0.490 nan 8.190 nan 0.000 0.432 236 V N 4.977 124.884 119.914 -0.012 0.000 2.384 236 V HA 0.416 4.535 4.120 -0.002 0.000 0.287 236 V C -1.111 175.041 176.094 0.096 0.000 1.020 236 V CA -0.662 61.687 62.300 0.083 0.000 0.850 236 V CB 1.605 33.520 31.823 0.153 0.000 0.987 236 V HN 0.758 nan 8.190 nan 0.000 0.436 237 Y N 8.108 128.366 120.300 -0.069 0.000 2.426 237 Y HA 0.573 5.121 4.550 -0.002 0.000 0.325 237 Y C -2.844 173.049 175.900 -0.012 0.000 0.989 237 Y CA -3.646 54.431 58.100 -0.037 0.000 1.284 237 Y CB 2.362 40.786 38.460 -0.061 0.000 1.104 237 Y HN 0.481 nan 8.280 nan 0.000 0.481 238 P HA 0.233 nan 4.420 nan 0.000 0.277 238 P C -1.079 176.190 177.300 -0.051 0.000 1.354 238 P CA 0.284 63.391 63.100 0.012 0.000 0.891 238 P CB 0.530 32.237 31.700 0.012 0.000 1.058 239 V N 1.033 120.806 119.914 -0.234 0.000 3.001 239 V HA 0.487 4.606 4.120 -0.002 0.000 0.314 239 V C -0.378 175.682 176.094 -0.057 0.000 1.099 239 V CA -1.184 60.994 62.300 -0.203 0.000 0.989 239 V CB 1.913 33.476 31.823 -0.434 0.000 1.040 239 V HN 0.370 nan 8.190 nan 0.000 0.434 240 H N 3.284 122.312 119.070 -0.071 0.000 2.761 240 H HA 0.519 5.074 4.556 -0.002 0.000 0.284 240 H C -0.141 175.166 175.328 -0.035 0.000 1.105 240 H CA -0.639 55.385 56.048 -0.039 0.000 1.352 240 H CB 0.343 30.095 29.762 -0.017 0.000 1.423 240 H HN 0.591 nan 8.280 nan 0.000 0.464 241 L N 3.950 125.012 121.223 -0.269 0.000 2.558 241 L HA -0.079 4.260 4.340 -0.002 0.000 0.301 241 L C 0.533 177.330 176.870 -0.122 0.000 1.267 241 L CA 0.887 55.624 54.840 -0.171 0.000 0.854 241 L CB -0.683 41.281 42.059 -0.158 0.000 1.103 241 L HN 1.000 nan 8.230 nan 0.000 0.522 242 N N 0.724 119.405 118.700 -0.032 0.000 3.046 242 N HA 0.406 5.145 4.740 -0.002 0.000 0.243 242 N C -2.671 172.848 175.510 0.016 0.000 1.452 242 N CA -1.272 51.782 53.050 0.007 0.000 0.882 242 N CB 0.836 39.354 38.487 0.051 0.000 1.425 242 N HN 0.052 nan 8.380 nan 0.000 0.517 243 P HA -0.100 nan 4.420 nan 0.000 0.214 243 P C 1.352 178.665 177.300 0.021 0.000 1.163 243 P CA 1.038 64.148 63.100 0.017 0.000 0.883 243 P CB 0.180 31.888 31.700 0.014 0.000 0.788 244 V N 0.070 119.997 119.914 0.022 0.000 2.214 244 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 244 V C 2.619 178.734 176.094 0.034 0.000 1.047 244 V CA 2.079 64.390 62.300 0.017 0.000 0.998 244 V CB -1.417 30.409 31.823 0.006 0.000 0.633 244 V HN -0.091 nan 8.190 nan 0.000 0.446 245 V N 0.433 120.380 119.914 0.056 0.000 2.277 245 V HA -0.389 3.730 4.120 -0.002 0.000 0.253 245 V C 2.572 178.753 176.094 0.145 0.000 1.067 245 V CA 2.699 65.076 62.300 0.127 0.000 1.047 245 V CB -0.988 30.924 31.823 0.147 0.000 0.649 245 V HN 0.569 nan 8.190 nan 0.000 0.447 246 R N 0.350 120.899 120.500 0.083 0.000 2.115 246 R HA -0.275 4.064 4.340 -0.002 0.000 0.239 246 R C 2.367 178.708 176.300 0.069 0.000 1.133 246 R CA 2.837 58.977 56.100 0.066 0.000 0.935 246 R CB -0.479 29.840 30.300 0.032 0.000 0.853 246 R HN 0.632 nan 8.270 nan 0.000 0.433 247 E N 0.286 120.515 120.200 0.049 0.000 2.047 247 E HA -0.054 4.294 4.350 -0.002 0.000 0.191 247 E C 1.971 178.597 176.600 0.043 0.000 0.987 247 E CA 1.214 57.632 56.400 0.031 0.000 0.799 247 E CB -0.880 28.828 29.700 0.012 0.000 0.752 247 E HN 0.682 nan 8.360 nan 0.000 0.449 248 A N 0.966 123.828 122.820 0.070 0.000 1.927 248 A HA 0.094 4.413 4.320 -0.002 0.000 0.220 248 A C 2.776 180.506 177.584 0.243 0.000 1.185 248 A CA 2.974 55.078 52.037 0.112 0.000 0.639 248 A CB -0.732 18.262 19.000 -0.009 0.000 0.820 248 A HN 1.077 nan 8.150 nan 0.000 0.451 249 A N -1.851 121.099 122.820 0.216 0.000 1.970 249 A HA 0.157 4.476 4.320 -0.002 0.000 0.216 249 A C 2.124 179.713 177.584 0.009 0.000 1.170 249 A CA 1.830 53.856 52.037 -0.018 0.000 0.645 249 A CB -1.252 17.860 19.000 0.186 0.000 0.816 249 A HN 1.021 nan 8.150 nan 0.000 0.447 250 H N -0.617 118.482 119.070 0.048 0.000 2.423 250 H HA -0.037 4.518 4.556 -0.002 0.000 0.297 250 H C 2.328 177.646 175.328 -0.018 0.000 1.075 250 H CA 2.073 58.142 56.048 0.035 0.000 1.342 250 H CB -0.384 29.393 29.762 0.026 0.000 1.395 250 H HN 0.496 nan 8.280 nan 0.000 0.530 251 K N -0.409 119.934 120.400 -0.094 0.000 1.967 251 K HA -0.067 4.252 4.320 -0.002 0.000 0.212 251 K C 2.041 178.488 176.600 -0.256 0.000 1.044 251 K CA 1.255 57.395 56.287 -0.244 0.000 0.942 251 K CB -0.697 31.518 32.500 -0.476 0.000 0.726 251 K HN 0.934 nan 8.250 nan 0.000 0.440 252 H N -0.748 118.306 119.070 -0.027 0.000 2.284 252 H HA 0.130 4.685 4.556 -0.002 0.000 0.304 252 H C 2.364 177.757 175.328 0.108 0.000 1.069 252 H CA 1.784 57.832 56.048 0.000 0.000 1.327 252 H CB -0.567 29.168 29.762 -0.045 0.000 1.387 252 H HN 0.289 nan 8.280 nan 0.000 0.498 253 F N 1.001 121.045 119.950 0.156 0.000 2.186 253 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 253 F C 2.507 178.321 175.800 0.024 0.000 1.090 253 F CA 0.175 58.192 58.000 0.028 0.000 1.307 253 F CB -0.481 38.482 39.000 -0.061 0.000 1.019 253 F HN 0.305 nan 8.300 nan 0.000 0.489 254 G N 0.956 109.871 108.800 0.192 0.000 2.812 254 G HA2 -0.500 3.459 3.960 -0.002 0.000 0.366 254 G HA3 -0.500 3.459 3.960 -0.002 0.000 0.366 254 G C 0.484 175.441 174.900 0.096 0.000 1.183 254 G CA 1.329 46.492 45.100 0.105 0.000 1.076 254 G HN 0.514 nan 8.290 nan 0.000 0.750 255 D N 0.100 120.547 120.400 0.079 0.000 2.943 255 D HA 0.798 5.436 4.640 -0.002 0.000 0.347 255 D C 0.388 176.718 176.300 0.050 0.000 1.305 255 D CA 1.234 55.268 54.000 0.057 0.000 0.870 255 D CB -0.107 40.719 40.800 0.043 0.000 1.081 255 D HN 1.314 nan 8.370 nan 0.000 0.492 256 S N -0.315 115.414 115.700 0.048 0.000 2.420 256 S HA 0.535 5.004 4.470 -0.002 0.000 0.313 256 S C 1.144 175.727 174.600 -0.029 0.000 1.079 256 S CA 0.306 58.512 58.200 0.011 0.000 1.104 256 S CB 0.092 63.293 63.200 0.001 0.000 0.969 256 S HN 0.553 nan 8.310 nan 0.000 0.471 257 D N 1.821 122.215 120.400 -0.009 0.000 2.371 257 D HA -0.004 4.635 4.640 -0.002 0.000 0.221 257 D C 1.405 177.684 176.300 -0.036 0.000 0.986 257 D CA 0.656 54.662 54.000 0.009 0.000 0.899 257 D CB -0.213 40.612 40.800 0.041 0.000 0.902 257 D HN 0.657 nan 8.370 nan 0.000 0.530 258 R N -0.507 119.914 120.500 -0.133 0.000 2.466 258 R HA 0.285 4.624 4.340 -0.002 0.000 0.279 258 R C -0.649 175.323 176.300 -0.547 0.000 0.976 258 R CA -0.013 55.938 56.100 -0.249 0.000 1.081 258 R CB 1.267 31.512 30.300 -0.092 0.000 1.215 258 R HN 0.306 nan 8.270 nan 0.000 0.546 259 V N 2.211 121.733 119.914 -0.652 0.000 2.407 259 V HA 0.248 4.367 4.120 -0.002 0.000 0.291 259 V C -0.494 175.197 176.094 -0.671 0.000 1.018 259 V CA -0.944 60.940 62.300 -0.694 0.000 0.842 259 V CB 1.582 32.965 31.823 -0.735 0.000 0.996 259 V HN 0.246 nan 8.190 nan 0.000 0.426 260 H N 5.221 124.197 119.070 -0.157 0.000 2.595 260 H HA 0.451 5.006 4.556 -0.002 0.000 0.313 260 H C -0.532 174.756 175.328 -0.068 0.000 1.023 260 H CA -0.624 55.377 56.048 -0.079 0.000 1.218 260 H CB 1.906 31.654 29.762 -0.024 0.000 1.403 260 H HN 0.436 nan 8.280 nan 0.000 0.477 261 L N 5.815 127.053 121.223 0.024 0.000 2.315 261 L HA 0.312 4.651 4.340 -0.002 0.000 0.283 261 L C 0.813 177.677 176.870 -0.011 0.000 1.089 261 L CA -0.090 54.733 54.840 -0.029 0.000 0.833 261 L CB 0.239 42.276 42.059 -0.038 0.000 1.170 261 L HN 0.557 nan 8.230 nan 0.000 0.442 262 I N 1.004 121.553 120.570 -0.034 0.000 3.294 262 I HA 0.489 4.658 4.170 -0.002 0.000 0.311 262 I C -0.005 176.088 176.117 -0.040 0.000 1.111 262 I CA -0.996 60.294 61.300 -0.016 0.000 0.976 262 I CB 1.950 39.938 38.000 -0.020 0.000 1.260 262 I HN 0.521 nan 8.210 nan 0.000 0.474 263 E N 2.135 122.337 120.200 0.003 0.000 2.415 263 E HA 0.187 4.536 4.350 -0.002 0.000 0.262 263 E C -2.549 174.050 176.600 -0.002 0.000 1.038 263 E CA -1.586 54.823 56.400 0.016 0.000 0.921 263 E CB -0.510 29.227 29.700 0.062 0.000 0.950 263 E HN 0.389 nan 8.360 nan 0.000 0.438 264 P HA -0.035 nan 4.420 nan 0.000 0.261 264 P C -0.347 176.961 177.300 0.014 0.000 1.173 264 P CA 0.541 63.654 63.100 0.021 0.000 0.760 264 P CB 0.267 31.996 31.700 0.048 0.000 0.783 265 L N 3.228 124.450 121.223 -0.003 0.000 2.312 265 L HA 0.254 4.593 4.340 -0.002 0.000 0.281 265 L C 1.202 178.091 176.870 0.031 0.000 1.070 265 L CA -0.770 54.082 54.840 0.020 0.000 0.805 265 L CB 0.479 42.552 42.059 0.023 0.000 1.174 265 L HN 0.251 nan 8.230 nan 0.000 0.434 266 E N 1.696 121.930 120.200 0.058 0.000 2.383 266 E HA 0.027 4.375 4.350 -0.002 0.000 0.264 266 E C 1.091 177.706 176.600 0.025 0.000 1.050 266 E CA -0.122 56.301 56.400 0.039 0.000 0.896 266 E CB 1.483 31.221 29.700 0.063 0.000 0.982 266 E HN 0.340 nan 8.360 nan 0.000 0.424 267 V N 3.497 123.386 119.914 -0.041 0.000 2.250 267 V HA -0.322 3.797 4.120 -0.002 0.000 0.250 267 V C 2.231 178.176 176.094 -0.249 0.000 1.060 267 V CA 1.600 63.803 62.300 -0.163 0.000 1.030 267 V CB -0.448 31.260 31.823 -0.192 0.000 0.643 267 V HN 0.645 nan 8.190 nan 0.000 0.445 268 I N 0.124 120.648 120.570 -0.077 0.000 2.145 268 I HA -0.278 3.891 4.170 -0.002 0.000 0.244 268 I C 2.295 178.424 176.117 0.020 0.000 1.075 268 I CA 2.023 63.333 61.300 0.018 0.000 1.332 268 I CB -1.333 36.729 38.000 0.102 0.000 1.033 268 I HN 0.431 nan 8.210 nan 0.000 0.410 269 D N -0.278 120.174 120.400 0.087 0.000 2.224 269 D HA -0.169 4.470 4.640 -0.002 0.000 0.205 269 D C 2.066 178.463 176.300 0.162 0.000 0.965 269 D CA 0.820 54.919 54.000 0.164 0.000 0.852 269 D CB -0.151 40.824 40.800 0.292 0.000 0.947 269 D HN 0.293 nan 8.370 nan 0.000 0.494 270 F N 1.164 121.092 119.950 -0.037 0.000 2.259 270 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 270 F C 2.172 178.014 175.800 0.069 0.000 1.088 270 F CA 1.323 59.309 58.000 -0.023 0.000 1.358 270 F CB -0.200 38.746 39.000 -0.091 0.000 1.040 270 F HN 0.027 nan 8.300 nan 0.000 0.505 271 H N -0.557 118.511 119.070 -0.003 0.000 2.353 271 H HA -0.154 4.401 4.556 -0.002 0.000 0.300 271 H C 1.962 177.161 175.328 -0.215 0.000 1.090 271 H CA 1.207 57.202 56.048 -0.089 0.000 1.327 271 H CB -0.069 29.686 29.762 -0.012 0.000 1.383 271 H HN 0.286 nan 8.280 nan 0.000 0.508 272 N N 0.428 119.020 118.700 -0.180 0.000 2.106 272 N HA -0.130 4.609 4.740 -0.002 0.000 0.188 272 N C 1.663 176.982 175.510 -0.317 0.000 1.029 272 N CA 1.026 53.815 53.050 -0.435 0.000 0.848 272 N CB -0.313 37.397 38.487 -1.295 0.000 1.007 272 N HN 0.187 nan 8.380 nan 0.000 0.423 273 F N 1.921 121.656 119.950 -0.357 0.000 2.134 273 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 273 F C 2.561 178.182 175.800 -0.299 0.000 1.097 273 F CA 1.040 58.884 58.000 -0.259 0.000 1.264 273 F CB -0.787 38.068 39.000 -0.243 0.000 1.001 273 F HN 0.015 nan 8.300 nan 0.000 0.479 274 A N 0.243 122.895 122.820 -0.281 0.000 1.873 274 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 274 A C 2.428 179.942 177.584 -0.117 0.000 1.193 274 A CA 2.262 54.133 52.037 -0.276 0.000 0.629 274 A CB -1.500 17.281 19.000 -0.365 0.000 0.826 274 A HN 0.332 nan 8.150 nan 0.000 0.447 275 A N -0.820 121.932 122.820 -0.113 0.000 2.032 275 A HA -0.178 4.141 4.320 -0.002 0.000 0.221 275 A C 2.013 179.563 177.584 -0.056 0.000 1.165 275 A CA 1.993 53.987 52.037 -0.072 0.000 0.645 275 A CB -0.371 18.579 19.000 -0.083 0.000 0.807 275 A HN 0.589 nan 8.150 nan 0.000 0.453 276 K N 0.258 120.611 120.400 -0.079 0.000 2.367 276 K HA 0.078 4.396 4.320 -0.002 0.000 0.194 276 K C 0.860 177.440 176.600 -0.032 0.000 1.027 276 K CA 0.439 56.685 56.287 -0.067 0.000 1.075 276 K CB 0.270 32.698 32.500 -0.121 0.000 0.845 276 K HN 0.593 nan 8.250 nan 0.000 0.529 277 S N -0.502 115.191 115.700 -0.013 0.000 2.634 277 S HA 0.036 4.505 4.470 -0.002 0.000 0.261 277 S C 0.869 175.539 174.600 0.116 0.000 1.271 277 S CA -0.367 57.844 58.200 0.018 0.000 0.985 277 S CB 1.003 64.199 63.200 -0.006 0.000 0.968 277 S HN 0.179 nan 8.310 nan 0.000 0.568 278 H N 0.264 119.325 119.070 -0.015 0.000 2.361 278 H HA 0.341 4.896 4.556 -0.002 0.000 0.308 278 H C 0.217 175.724 175.328 0.299 0.000 1.053 278 H CA 0.713 56.838 56.048 0.128 0.000 1.377 278 H CB -0.009 29.788 29.762 0.059 0.000 1.434 278 H HN 0.692 nan 8.280 nan 0.000 0.548 279 F N -1.397 118.621 119.950 0.114 0.000 2.726 279 F HA 0.646 5.172 4.527 -0.002 0.000 0.324 279 F C -1.461 174.347 175.800 0.013 0.000 1.140 279 F CA -1.600 56.393 58.000 -0.013 0.000 0.964 279 F CB 1.384 40.313 39.000 -0.117 0.000 1.399 279 F HN -0.231 nan 8.300 nan 0.000 0.491 280 I N 1.820 122.547 120.570 0.262 0.000 2.619 280 I HA 0.386 4.555 4.170 -0.002 0.000 0.292 280 I C -1.664 174.577 176.117 0.206 0.000 1.100 280 I CA -0.790 60.607 61.300 0.161 0.000 1.043 280 I CB 2.155 40.247 38.000 0.154 0.000 1.239 280 I HN 0.378 nan 8.210 nan 0.000 0.420 281 L N 5.098 126.411 121.223 0.149 0.000 2.276 281 L HA 0.642 4.981 4.340 -0.002 0.000 0.286 281 L C 0.162 177.083 176.870 0.085 0.000 1.024 281 L CA 0.239 55.150 54.840 0.118 0.000 0.826 281 L CB 1.286 43.406 42.059 0.101 0.000 1.211 281 L HN 0.636 nan 8.230 nan 0.000 0.422 282 T N 0.265 114.867 114.554 0.079 0.000 2.693 282 T HA 0.571 4.920 4.350 -0.002 0.000 0.278 282 T C -0.696 174.027 174.700 0.038 0.000 0.994 282 T CA -0.221 61.916 62.100 0.062 0.000 1.033 282 T CB 1.366 70.282 68.868 0.080 0.000 1.342 282 T HN 0.723 nan 8.240 nan 0.000 0.538 283 D N -0.413 120.001 120.400 0.023 0.000 2.583 283 D HA 0.132 4.771 4.640 -0.002 0.000 0.282 283 D C -0.116 176.185 176.300 0.002 0.000 1.485 283 D CA -0.224 53.785 54.000 0.015 0.000 0.834 283 D CB -0.383 40.425 40.800 0.014 0.000 1.258 283 D HN 0.321 nan 8.370 nan 0.000 0.470 284 S N -0.101 115.595 115.700 -0.008 0.000 2.499 284 S HA 0.531 5.000 4.470 -0.002 0.000 0.279 284 S C 1.443 176.029 174.600 -0.023 0.000 1.219 284 S CA 0.165 58.346 58.200 -0.032 0.000 1.062 284 S CB 1.337 64.487 63.200 -0.082 0.000 0.978 284 S HN 0.206 nan 8.310 nan 0.000 0.489 285 G N 3.695 112.475 108.800 -0.033 0.000 2.448 285 G HA2 0.038 3.997 3.960 -0.002 0.000 0.218 285 G HA3 0.038 3.997 3.960 -0.002 0.000 0.218 285 G C 1.231 176.100 174.900 -0.052 0.000 1.135 285 G CA 0.554 45.627 45.100 -0.045 0.000 0.784 285 G HN 0.881 nan 8.290 nan 0.000 0.543 286 G N 0.995 109.768 108.800 -0.045 0.000 2.484 286 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.215 286 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.215 286 G C 1.756 176.675 174.900 0.030 0.000 1.219 286 G CA 1.454 46.538 45.100 -0.026 0.000 0.791 286 G HN 0.286 nan 8.290 nan 0.000 0.550 287 V N 0.716 120.653 119.914 0.039 0.000 2.568 287 V HA -0.250 3.868 4.120 -0.002 0.000 0.253 287 V C 2.731 178.904 176.094 0.132 0.000 1.072 287 V CA 2.133 64.530 62.300 0.161 0.000 1.084 287 V CB -0.708 31.235 31.823 0.200 0.000 0.676 287 V HN 0.432 nan 8.190 nan 0.000 0.469 288 Q N -0.379 119.465 119.800 0.072 0.000 2.297 288 Q HA -0.125 4.214 4.340 -0.002 0.000 0.204 288 Q C 2.058 178.121 176.000 0.105 0.000 0.962 288 Q CA 1.147 56.998 55.803 0.081 0.000 0.879 288 Q CB 0.017 28.786 28.738 0.053 0.000 0.947 288 Q HN 0.745 nan 8.270 nan 0.000 0.462 289 E N -0.151 120.072 120.200 0.039 0.000 2.364 289 E HA -0.048 4.301 4.350 -0.002 0.000 0.196 289 E C 1.075 177.753 176.600 0.130 0.000 0.990 289 E CA 0.455 56.893 56.400 0.063 0.000 0.886 289 E CB 0.442 30.036 29.700 -0.176 0.000 0.866 289 E HN 0.405 nan 8.360 nan 0.000 0.493 290 E N 1.015 121.285 120.200 0.116 0.000 2.228 290 E HA 0.157 4.506 4.350 -0.002 0.000 0.197 290 E C 2.125 178.785 176.600 0.099 0.000 0.909 290 E CA 0.478 56.940 56.400 0.103 0.000 0.911 290 E CB -0.033 29.743 29.700 0.127 0.000 0.887 290 E HN 0.088 nan 8.360 nan 0.000 0.481 291 A N 2.747 125.653 122.820 0.144 0.000 1.903 291 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 291 A C -0.268 177.358 177.584 0.071 0.000 1.191 291 A CA 1.779 53.884 52.037 0.114 0.000 0.638 291 A CB -1.697 17.394 19.000 0.152 0.000 0.823 291 A HN 0.116 nan 8.150 nan 0.000 0.451 292 P HA -0.146 nan 4.420 nan 0.000 0.216 292 P C 1.670 178.996 177.300 0.044 0.000 1.154 292 P CA 1.841 64.974 63.100 0.055 0.000 0.865 292 P CB -0.203 31.543 31.700 0.077 0.000 0.789 293 S N -1.290 114.438 115.700 0.047 0.000 2.440 293 S HA -0.074 4.394 4.470 -0.002 0.000 0.238 293 S C 1.504 176.110 174.600 0.009 0.000 1.010 293 S CA 0.854 59.070 58.200 0.027 0.000 0.972 293 S CB -0.862 62.346 63.200 0.014 0.000 0.774 293 S HN 0.140 nan 8.310 nan 0.000 0.501 294 L N 0.015 121.242 121.223 0.007 0.000 2.592 294 L HA 0.223 4.561 4.340 -0.002 0.000 0.227 294 L C 1.590 178.473 176.870 0.022 0.000 1.127 294 L CA 0.386 55.227 54.840 0.000 0.000 0.884 294 L CB -0.244 41.808 42.059 -0.012 0.000 1.065 294 L HN 0.448 nan 8.230 nan 0.000 0.457 295 G N 0.321 109.137 108.800 0.026 0.000 2.143 295 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.248 295 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.248 295 G C 0.067 174.985 174.900 0.031 0.000 0.991 295 G CA -0.142 44.978 45.100 0.032 0.000 0.689 295 G HN 0.180 nan 8.290 nan 0.000 0.522 296 K N 1.073 121.490 120.400 0.028 0.000 2.263 296 K HA 0.434 4.753 4.320 -0.002 0.000 0.272 296 K C -2.357 174.225 176.600 -0.029 0.000 1.033 296 K CA -2.115 54.189 56.287 0.027 0.000 0.884 296 K CB 1.581 34.119 32.500 0.065 0.000 1.107 296 K HN 0.061 nan 8.250 nan 0.000 0.460 297 P HA -0.079 nan 4.420 nan 0.000 0.266 297 P C -0.512 176.762 177.300 -0.043 0.000 1.180 297 P CA -0.001 62.988 63.100 -0.185 0.000 0.765 297 P CB 0.446 31.891 31.700 -0.425 0.000 0.806 298 V N 4.220 124.116 119.914 -0.031 0.000 2.483 298 V HA 0.260 4.379 4.120 -0.002 0.000 0.297 298 V C 0.122 176.222 176.094 0.010 0.000 1.027 298 V CA -0.498 61.823 62.300 0.034 0.000 0.855 298 V CB 1.591 33.452 31.823 0.063 0.000 0.995 298 V HN 0.342 nan 8.190 nan 0.000 0.424 299 L N 5.447 126.693 121.223 0.038 0.000 2.302 299 L HA 0.397 4.735 4.340 -0.002 0.000 0.285 299 L C -0.248 176.644 176.870 0.036 0.000 1.090 299 L CA -0.508 54.339 54.840 0.012 0.000 0.866 299 L CB 1.283 43.350 42.059 0.014 0.000 1.244 299 L HN 0.425 nan 8.230 nan 0.000 0.435 300 V N 5.387 125.316 119.914 0.024 0.000 2.439 300 V HA 0.055 4.174 4.120 -0.002 0.000 0.271 300 V C 0.711 176.818 176.094 0.022 0.000 1.040 300 V CA -0.210 62.107 62.300 0.029 0.000 1.002 300 V CB 0.915 32.754 31.823 0.028 0.000 1.000 300 V HN 0.541 nan 8.190 nan 0.000 0.477 301 L N 6.263 127.501 121.223 0.025 0.000 2.423 301 L HA 0.579 4.918 4.340 -0.002 0.000 0.249 301 L C 0.638 177.516 176.870 0.013 0.000 1.276 301 L CA 0.266 55.118 54.840 0.019 0.000 1.199 301 L CB -0.794 41.277 42.059 0.021 0.000 1.407 301 L HN 0.872 nan 8.230 nan 0.000 0.410 302 R N -0.205 120.302 120.500 0.012 0.000 2.733 302 R HA 0.393 4.732 4.340 -0.002 0.000 0.272 302 R C -0.422 175.883 176.300 0.008 0.000 1.029 302 R CA -0.599 55.506 56.100 0.009 0.000 0.888 302 R CB 0.593 nan 30.300 nan 0.000 1.251 302 R HN 0.216 nan 8.270 nan 0.000 0.464 303 D N 0.069 120.473 120.400 0.007 0.000 2.380 303 D HA 0.168 4.807 4.640 -0.002 0.000 0.212 303 D C 0.474 176.779 176.300 0.007 0.000 1.021 303 D CA 2.001 56.004 54.000 0.006 0.000 0.884 303 D CB 1.201 42.003 40.800 0.004 0.000 1.001 303 D HN 0.898 nan 8.370 nan 0.000 0.506 304 T N 0.314 114.873 114.554 0.008 0.000 2.770 304 T HA 0.398 4.747 4.350 -0.002 0.000 0.283 304 T C 0.059 174.767 174.700 0.014 0.000 0.988 304 T CA -0.416 61.690 62.100 0.010 0.000 0.957 304 T CB 1.432 70.306 68.868 0.009 0.000 0.930 304 T HN -0.242 nan 8.240 nan 0.000 0.443 305 T N 1.328 115.893 114.554 0.018 0.000 2.882 305 T HA 0.552 4.901 4.350 -0.002 0.000 0.287 305 T C 1.295 176.011 174.700 0.026 0.000 1.014 305 T CA 0.810 62.925 62.100 0.024 0.000 1.049 305 T CB 0.596 69.484 68.868 0.033 0.000 1.001 305 T HN 0.742 nan 8.240 nan 0.000 0.525 306 E N 2.507 122.723 120.200 0.026 0.000 2.473 306 E HA 0.187 4.536 4.350 -0.002 0.000 0.204 306 E C 0.739 177.358 176.600 0.032 0.000 0.994 306 E CA -0.005 56.407 56.400 0.020 0.000 0.945 306 E CB 0.278 nan 29.700 nan 0.000 0.990 306 E HN 0.488 nan 8.360 nan 0.000 0.493 307 R N 0.913 121.449 120.500 0.061 0.000 2.664 307 R HA 0.260 4.599 4.340 -0.002 0.000 0.281 307 R C -2.254 174.149 176.300 0.172 0.000 1.383 307 R CA -2.400 53.786 56.100 0.143 0.000 1.563 307 R CB 0.924 31.318 30.300 0.156 0.000 1.131 307 R HN 0.164 nan 8.270 nan 0.000 0.599 308 P HA -0.150 nan 4.420 nan 0.000 0.215 308 P C 0.605 177.951 177.300 0.076 0.000 1.153 308 P CA 1.215 64.365 63.100 0.083 0.000 0.853 308 P CB 0.516 32.252 31.700 0.060 0.000 0.788 309 E N -0.089 120.171 120.200 0.101 0.000 2.097 309 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 309 E C 2.387 178.946 176.600 -0.068 0.000 1.000 309 E CA 1.781 58.172 56.400 -0.014 0.000 0.804 309 E CB -1.524 28.109 29.700 -0.112 0.000 0.740 309 E HN 0.293 nan 8.360 nan 0.000 0.454 310 G N 0.515 109.329 108.800 0.024 0.000 2.446 310 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 310 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 310 G C 1.749 176.661 174.900 0.021 0.000 1.168 310 G CA 1.045 46.170 45.100 0.041 0.000 0.771 310 G HN 0.209 nan 8.290 nan 0.000 0.551 311 V N 0.962 120.897 119.914 0.035 0.000 2.407 311 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 311 V C 2.808 178.897 176.094 -0.009 0.000 1.055 311 V CA 1.978 64.285 62.300 0.011 0.000 1.049 311 V CB -0.313 31.520 31.823 0.016 0.000 0.662 311 V HN 0.328 nan 8.190 nan 0.000 0.455 312 E N 0.802 120.994 120.200 -0.014 0.000 2.072 312 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 312 E C 2.344 178.921 176.600 -0.039 0.000 0.985 312 E CA 1.502 57.887 56.400 -0.026 0.000 0.801 312 E CB -0.610 29.072 29.700 -0.029 0.000 0.750 312 E HN 0.571 nan 8.360 nan 0.000 0.452 313 A N 0.263 123.051 122.820 -0.053 0.000 2.121 313 A HA 0.125 4.444 4.320 -0.002 0.000 0.218 313 A C 1.779 179.337 177.584 -0.044 0.000 1.154 313 A CA 1.508 53.510 52.037 -0.059 0.000 0.679 313 A CB -0.432 18.516 19.000 -0.087 0.000 0.795 313 A HN 0.341 nan 8.150 nan 0.000 0.458 314 G N -2.675 106.103 108.800 -0.037 0.000 2.132 314 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.228 314 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.228 314 G C 0.731 175.605 174.900 -0.043 0.000 1.000 314 G CA 0.926 46.002 45.100 -0.040 0.000 0.693 314 G HN 0.410 nan 8.290 nan 0.000 0.515 315 T N -0.250 114.287 114.554 -0.028 0.000 2.976 315 T HA 0.417 4.766 4.350 -0.002 0.000 0.257 315 T C 1.202 175.900 174.700 -0.004 0.000 1.051 315 T CA 1.321 63.413 62.100 -0.013 0.000 1.141 315 T CB -0.017 68.858 68.868 0.011 0.000 0.881 315 T HN 0.408 nan 8.240 nan 0.000 0.461 316 L N 0.129 121.357 121.223 0.008 0.000 2.271 316 L HA 0.662 5.000 4.340 -0.002 0.000 0.265 316 L C -0.460 176.402 176.870 -0.014 0.000 1.013 316 L CA -1.138 53.709 54.840 0.012 0.000 0.820 316 L CB 1.629 43.718 42.059 0.048 0.000 1.352 316 L HN -0.222 nan 8.230 nan 0.000 0.443 317 K N 1.130 121.519 120.400 -0.017 0.000 2.581 317 K HA 0.414 4.733 4.320 -0.002 0.000 0.249 317 K C -1.824 174.766 176.600 -0.017 0.000 0.966 317 K CA -0.750 55.518 56.287 -0.030 0.000 0.811 317 K CB 1.696 34.157 32.500 -0.065 0.000 1.223 317 K HN 0.274 nan 8.250 nan 0.000 0.438 318 L N 3.262 124.479 121.223 -0.010 0.000 2.361 318 L HA 0.254 4.593 4.340 -0.002 0.000 0.278 318 L C 0.937 177.802 176.870 -0.008 0.000 1.113 318 L CA 0.610 55.449 54.840 -0.002 0.000 0.849 318 L CB 0.983 43.043 42.059 0.002 0.000 1.155 318 L HN 0.869 nan 8.230 nan 0.000 0.452 319 A N 2.604 125.423 122.820 -0.003 0.000 2.431 319 A HA 0.577 4.896 4.320 -0.002 0.000 0.239 319 A C 1.142 178.730 177.584 0.007 0.000 1.230 319 A CA 0.299 52.335 52.037 -0.003 0.000 0.928 319 A CB -0.504 18.494 19.000 -0.003 0.000 1.006 319 A HN 0.938 nan 8.150 nan 0.000 0.520 320 G N -1.269 107.535 108.800 0.007 0.000 2.633 320 G HA2 0.024 3.983 3.960 -0.002 0.000 0.263 320 G HA3 0.024 3.983 3.960 -0.002 0.000 0.263 320 G C 0.882 175.788 174.900 0.010 0.000 1.310 320 G CA 0.489 45.593 45.100 0.008 0.000 0.914 320 G HN 1.342 nan 8.290 nan 0.000 0.569 321 T N -1.341 113.217 114.554 0.007 0.000 2.971 321 T HA 0.471 4.820 4.350 -0.002 0.000 0.252 321 T C 0.850 175.553 174.700 0.005 0.000 1.022 321 T CA 1.176 63.277 62.100 0.003 0.000 0.980 321 T CB 0.052 68.916 68.868 -0.006 0.000 1.044 321 T HN 0.691 nan 8.240 nan 0.000 0.501 322 D N 1.678 122.084 120.400 0.011 0.000 2.472 322 D HA 0.115 4.754 4.640 -0.002 0.000 0.237 322 D C 1.306 177.623 176.300 0.029 0.000 1.141 322 D CA 0.021 54.030 54.000 0.015 0.000 0.875 322 D CB 1.024 41.836 40.800 0.019 0.000 1.192 322 D HN 0.569 nan 8.370 nan 0.000 0.450 323 E N 1.657 121.874 120.200 0.028 0.000 2.031 323 E HA -0.275 4.074 4.350 -0.002 0.000 0.193 323 E C 1.374 178.029 176.600 0.091 0.000 0.994 323 E CA 1.108 57.536 56.400 0.047 0.000 0.800 323 E CB 0.118 29.831 29.700 0.023 0.000 0.752 323 E HN 0.447 nan 8.360 nan 0.000 0.447 324 E N 0.742 120.991 120.200 0.081 0.000 2.077 324 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 324 E C 1.808 178.503 176.600 0.159 0.000 0.989 324 E CA 1.817 58.294 56.400 0.127 0.000 0.800 324 E CB -0.340 29.410 29.700 0.082 0.000 0.746 324 E HN 0.322 nan 8.360 nan 0.000 0.452 325 N N -0.416 118.340 118.700 0.094 0.000 2.084 325 N HA -0.114 4.625 4.740 -0.002 0.000 0.190 325 N C 1.712 177.258 175.510 0.059 0.000 1.030 325 N CA 1.906 54.995 53.050 0.065 0.000 0.849 325 N CB -0.139 38.370 38.487 0.036 0.000 1.012 325 N HN 0.225 nan 8.380 nan 0.000 0.423 326 I N -0.444 120.170 120.570 0.073 0.000 2.264 326 I HA -0.304 3.865 4.170 -0.002 0.000 0.248 326 I C 1.905 178.074 176.117 0.086 0.000 1.111 326 I CA 1.119 62.460 61.300 0.068 0.000 1.382 326 I CB -0.488 37.563 38.000 0.085 0.000 1.060 326 I HN 0.302 nan 8.210 nan 0.000 0.418 327 Y N 1.810 122.134 120.300 0.040 0.000 2.145 327 Y HA -0.265 4.284 4.550 -0.002 0.000 0.286 327 Y C 2.632 178.558 175.900 0.042 0.000 1.145 327 Y CA 1.684 59.818 58.100 0.056 0.000 1.148 327 Y CB -0.262 38.238 38.460 0.067 0.000 0.981 327 Y HN 0.168 nan 8.280 nan 0.000 0.507 328 Q N -0.228 119.515 119.800 -0.094 0.000 2.096 328 Q HA -0.104 4.235 4.340 -0.002 0.000 0.197 328 Q C 2.420 178.308 176.000 -0.187 0.000 0.964 328 Q CA 1.311 57.009 55.803 -0.175 0.000 0.838 328 Q CB -0.133 28.614 28.738 0.016 0.000 0.906 328 Q HN 0.508 nan 8.270 nan 0.000 0.444 329 L N 0.441 121.586 121.223 -0.130 0.000 1.970 329 L HA -0.256 4.082 4.340 -0.002 0.000 0.212 329 L C 2.572 179.276 176.870 -0.276 0.000 1.071 329 L CA 1.369 56.109 54.840 -0.166 0.000 0.751 329 L CB -0.776 41.212 42.059 -0.118 0.000 0.889 329 L HN 0.216 nan 8.230 nan 0.000 0.432 330 A N 0.001 122.668 122.820 -0.255 0.000 1.859 330 A HA -0.315 4.004 4.320 -0.002 0.000 0.217 330 A C 2.369 179.740 177.584 -0.356 0.000 1.198 330 A CA 2.330 54.183 52.037 -0.306 0.000 0.629 330 A CB -0.730 18.274 19.000 0.008 0.000 0.830 330 A HN 0.370 nan 8.150 nan 0.000 0.446 331 K N -0.614 119.558 120.400 -0.381 0.000 2.089 331 K HA -0.305 4.014 4.320 -0.002 0.000 0.210 331 K C 2.348 178.784 176.600 -0.273 0.000 1.048 331 K CA 2.102 58.141 56.287 -0.412 0.000 0.926 331 K CB -0.259 31.910 32.500 -0.551 0.000 0.714 331 K HN 0.682 nan 8.250 nan 0.000 0.448 332 Q N 0.561 120.218 119.800 -0.239 0.000 2.077 332 Q HA -0.194 4.145 4.340 -0.002 0.000 0.206 332 Q C 2.234 178.130 176.000 -0.175 0.000 0.989 332 Q CA 1.778 57.483 55.803 -0.164 0.000 0.853 332 Q CB -0.142 28.503 28.738 -0.156 0.000 0.907 332 Q HN 0.420 nan 8.270 nan 0.000 0.418 333 L N 0.176 121.213 121.223 -0.311 0.000 2.191 333 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 333 L C 2.127 178.918 176.870 -0.133 0.000 1.103 333 L CA 0.648 55.294 54.840 -0.324 0.000 0.769 333 L CB -0.121 41.394 42.059 -0.906 0.000 0.908 333 L HN 0.279 nan 8.230 nan 0.000 0.438 334 L N -1.717 119.416 121.223 -0.150 0.000 2.127 334 L HA -0.068 4.271 4.340 -0.002 0.000 0.203 334 L C 2.673 179.543 176.870 0.001 0.000 1.080 334 L CA 1.562 56.373 54.840 -0.049 0.000 0.768 334 L CB -1.078 40.826 42.059 -0.258 0.000 0.924 334 L HN 0.300 nan 8.230 nan 0.000 0.444 335 T N -3.548 111.007 114.554 0.002 0.000 2.781 335 T HA -0.076 4.273 4.350 -0.002 0.000 0.252 335 T C 1.003 175.732 174.700 0.048 0.000 1.039 335 T CA 0.340 62.490 62.100 0.084 0.000 1.147 335 T CB -0.371 68.571 68.868 0.122 0.000 0.865 335 T HN 0.081 nan 8.240 nan 0.000 0.423 336 D N 3.515 123.928 120.400 0.022 0.000 2.344 336 D HA 0.232 4.871 4.640 -0.002 0.000 0.253 336 D C -1.757 174.568 176.300 0.042 0.000 1.255 336 D CA -2.365 51.649 54.000 0.024 0.000 0.894 336 D CB 1.521 42.324 40.800 0.005 0.000 1.067 336 D HN 0.116 nan 8.370 nan 0.000 0.492 337 P HA -0.030 nan 4.420 nan 0.000 0.219 337 P C 0.941 178.290 177.300 0.082 0.000 1.150 337 P CA 1.288 64.416 63.100 0.046 0.000 0.814 337 P CB 0.124 31.833 31.700 0.014 0.000 0.787 338 D N 0.384 120.815 120.400 0.052 0.000 2.078 338 D HA -0.222 4.417 4.640 -0.002 0.000 0.193 338 D C 1.951 178.281 176.300 0.049 0.000 0.990 338 D CA 1.224 55.251 54.000 0.045 0.000 0.827 338 D CB -1.209 nan 40.800 nan 0.000 0.975 338 D HN 0.076 nan 8.370 nan 0.000 0.451 339 E N -0.654 119.564 120.200 0.030 0.000 2.068 339 E HA -0.218 4.130 4.350 -0.002 0.000 0.207 339 E C 1.975 178.579 176.600 0.006 0.000 1.032 339 E CA 1.662 58.061 56.400 -0.001 0.000 0.839 339 E CB -0.845 28.840 29.700 -0.026 0.000 0.758 339 E HN 0.751 nan 8.360 nan 0.000 0.457 340 Y N 1.448 121.697 120.300 -0.085 0.000 2.014 340 Y HA -0.332 4.217 4.550 -0.002 0.000 0.272 340 Y C 2.723 178.596 175.900 -0.045 0.000 1.164 340 Y CA 2.910 60.956 58.100 -0.090 0.000 1.114 340 Y CB -0.316 38.097 38.460 -0.079 0.000 0.961 340 Y HN 0.019 nan 8.280 nan 0.000 0.489 341 K N 1.104 121.686 120.400 0.304 0.000 2.059 341 K HA -0.264 4.055 4.320 -0.002 0.000 0.212 341 K C 1.349 177.984 176.600 0.059 0.000 1.050 341 K CA 1.760 58.163 56.287 0.193 0.000 0.927 341 K CB -0.664 31.911 32.500 0.125 0.000 0.714 341 K HN 0.292 nan 8.250 nan 0.000 0.447 345 Q N 1.045 120.842 119.800 -0.005 0.000 2.171 345 Q HA 0.530 4.869 4.340 -0.002 0.000 0.218 345 Q C 0.379 176.378 176.000 -0.001 0.000 0.822 345 Q CA 0.216 56.026 55.803 0.012 0.000 0.987 345 Q CB 1.485 30.238 28.738 0.025 0.000 1.144 345 Q HN 0.549 nan 8.270 nan 0.000 0.494 346 A N 0.641 123.451 122.820 -0.016 0.000 2.346 346 A HA 0.395 4.714 4.320 -0.002 0.000 0.252 346 A C 0.088 177.666 177.584 -0.009 0.000 1.089 346 A CA -0.164 51.861 52.037 -0.019 0.000 0.797 346 A CB 0.686 19.667 19.000 -0.032 0.000 1.047 346 A HN 0.109 nan 8.150 nan 0.000 0.494 347 S N 1.291 116.984 115.700 -0.013 0.000 2.489 347 S HA 0.163 4.632 4.470 -0.002 0.000 0.277 347 S C 0.302 174.902 174.600 0.000 0.000 1.230 347 S CA -0.497 57.703 58.200 0.000 0.000 1.053 347 S CB 0.126 63.321 63.200 -0.008 0.000 0.955 347 S HN 0.679 nan 8.310 nan 0.000 0.488 348 N N 4.328 123.049 118.700 0.035 0.000 2.416 348 N HA 0.126 4.865 4.740 -0.002 0.000 0.271 348 N C -1.779 173.755 175.510 0.041 0.000 1.245 348 N CA -1.810 51.264 53.050 0.041 0.000 0.940 348 N CB 0.930 39.467 38.487 0.083 0.000 1.175 348 N HN 0.225 nan 8.380 nan 0.000 0.483 349 P HA -0.119 nan 4.420 nan 0.000 0.219 349 P C 0.317 177.559 177.300 -0.097 0.000 1.146 349 P CA 1.405 64.357 63.100 -0.248 0.000 0.808 349 P CB -0.027 31.256 31.700 -0.694 0.000 0.779 350 Y N -1.322 119.090 120.300 0.187 0.000 2.490 350 Y HA 0.369 4.918 4.550 -0.002 0.000 0.281 350 Y C 1.465 177.293 175.900 -0.120 0.000 1.174 350 Y CA 0.070 58.229 58.100 0.097 0.000 1.295 350 Y CB 0.184 38.670 38.460 0.045 0.000 1.062 350 Y HN -0.056 nan 8.280 nan 0.000 0.522 351 G N 0.337 109.062 108.800 -0.125 0.000 2.350 351 G HA2 0.151 4.110 3.960 -0.002 0.000 0.304 351 G HA3 0.151 4.110 3.960 -0.002 0.000 0.304 351 G C -1.814 172.964 174.900 -0.204 0.000 1.421 351 G CA -0.531 44.134 45.100 -0.725 0.000 0.934 351 G HN 0.106 nan 8.290 nan 0.000 0.632 352 D N -1.563 118.727 120.400 -0.183 0.000 2.804 352 D HA 0.460 5.099 4.640 -0.002 0.000 0.308 352 D C 1.382 177.673 176.300 -0.016 0.000 1.371 352 D CA 0.531 54.542 54.000 0.018 0.000 0.823 352 D CB 0.268 41.168 40.800 0.167 0.000 1.126 352 D HN 2.004 nan 8.370 nan 0.000 0.467 353 G N 0.602 109.369 108.800 -0.055 0.000 2.187 353 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.261 353 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.261 353 G C 0.626 175.513 174.900 -0.021 0.000 1.000 353 G CA 0.442 45.522 45.100 -0.033 0.000 0.718 353 G HN 0.411 nan 8.290 nan 0.000 0.519 354 E N -1.034 119.146 120.200 -0.033 0.000 2.562 354 E HA 0.397 4.746 4.350 -0.002 0.000 0.214 354 E C 2.288 178.874 176.600 -0.023 0.000 0.979 354 E CA 0.577 56.975 56.400 -0.004 0.000 1.002 354 E CB 0.093 29.817 29.700 0.039 0.000 1.048 354 E HN 0.577 nan 8.360 nan 0.000 0.488 355 A N 1.573 124.351 122.820 -0.069 0.000 1.873 355 A HA -0.230 4.088 4.320 -0.002 0.000 0.218 355 A C 2.397 179.938 177.584 -0.071 0.000 1.193 355 A CA 2.235 54.228 52.037 -0.074 0.000 0.629 355 A CB -0.558 18.385 19.000 -0.096 0.000 0.826 355 A HN 0.227 nan 8.150 nan 0.000 0.447 356 S N -0.432 115.228 115.700 -0.066 0.000 2.359 356 S HA -0.228 4.241 4.470 -0.002 0.000 0.224 356 S C 2.065 176.619 174.600 -0.077 0.000 1.035 356 S CA 1.364 59.514 58.200 -0.083 0.000 1.018 356 S CB -0.476 62.698 63.200 -0.043 0.000 0.876 356 S HN 0.629 nan 8.310 nan 0.000 0.448 357 R N 1.409 121.898 120.500 -0.019 0.000 2.091 357 R HA -0.045 4.294 4.340 -0.002 0.000 0.238 357 R C 2.499 178.787 176.300 -0.020 0.000 1.136 357 R CA 1.182 57.293 56.100 0.018 0.000 0.959 357 R CB -0.187 30.149 30.300 0.060 0.000 0.856 357 R HN 0.354 nan 8.270 nan 0.000 0.437 358 R N 0.178 120.668 120.500 -0.018 0.000 2.091 358 R HA -0.123 4.216 4.340 -0.002 0.000 0.238 358 R C 2.405 178.659 176.300 -0.075 0.000 1.136 358 R CA 1.718 57.812 56.100 -0.010 0.000 0.959 358 R CB -0.435 29.893 30.300 0.045 0.000 0.856 358 R HN 0.323 nan 8.270 nan 0.000 0.437 359 I N 0.325 120.788 120.570 -0.178 0.000 2.163 359 I HA -0.268 3.901 4.170 -0.002 0.000 0.243 359 I C 2.255 178.162 176.117 -0.349 0.000 1.085 359 I CA 1.295 62.324 61.300 -0.453 0.000 1.347 359 I CB -0.247 37.335 38.000 -0.696 0.000 1.044 359 I HN -0.017 nan 8.210 nan 0.000 0.408 360 V N 0.423 120.173 119.914 -0.273 0.000 2.488 360 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 360 V C 2.254 178.185 176.094 -0.272 0.000 1.046 360 V CA 1.457 63.569 62.300 -0.314 0.000 1.053 360 V CB -0.615 30.935 31.823 -0.456 0.000 0.679 360 V HN 0.405 nan 8.190 nan 0.000 0.458 361 E N -0.172 119.924 120.200 -0.172 0.000 2.153 361 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 361 E C 2.239 178.845 176.600 0.011 0.000 0.988 361 E CA 0.996 57.362 56.400 -0.056 0.000 0.811 361 E CB -0.096 29.610 29.700 0.011 0.000 0.746 361 E HN 0.524 nan 8.360 nan 0.000 0.466 362 E N 0.973 121.139 120.200 -0.057 0.000 2.038 362 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 362 E C 2.285 178.956 176.600 0.118 0.000 1.000 362 E CA 0.879 57.223 56.400 -0.093 0.000 0.803 362 E CB -0.324 29.197 29.700 -0.300 0.000 0.750 362 E HN 0.305 nan 8.360 nan 0.000 0.448 363 L N 0.421 121.731 121.223 0.144 0.000 2.042 363 L HA -0.197 4.141 4.340 -0.002 0.000 0.210 363 L C 2.630 179.721 176.870 0.369 0.000 1.076 363 L CA 0.949 55.965 54.840 0.293 0.000 0.749 363 L CB -0.534 41.600 42.059 0.126 0.000 0.893 363 L HN 0.119 nan 8.230 nan 0.000 0.432 364 L N -1.530 119.802 121.223 0.182 0.000 2.191 364 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 364 L C 2.483 179.566 176.870 0.355 0.000 1.103 364 L CA 1.095 56.081 54.840 0.244 0.000 0.769 364 L CB -0.480 41.629 42.059 0.084 0.000 0.908 364 L HN 0.201 nan 8.230 nan 0.000 0.438 365 F N 0.136 120.189 119.950 0.172 0.000 2.149 365 F HA -0.169 4.357 4.527 -0.002 0.000 0.294 365 F C 2.662 178.559 175.800 0.162 0.000 1.095 365 F CA 1.502 59.587 58.000 0.141 0.000 1.276 365 F CB -0.219 38.830 39.000 0.080 0.000 1.023 365 F HN 0.023 nan 8.300 nan 0.000 0.480 366 H N -1.096 118.121 119.070 0.244 0.000 2.387 366 H HA -0.204 4.351 4.556 -0.002 0.000 0.299 366 H C 0.966 176.204 175.328 -0.151 0.000 1.099 366 H CA 2.331 58.409 56.048 0.051 0.000 1.315 366 H CB -0.425 29.396 29.762 0.098 0.000 1.380 366 H HN 0.365 nan 8.280 nan 0.000 0.513 367 Y N -0.905 119.450 120.300 0.092 0.000 2.532 367 Y HA 0.252 4.801 4.550 -0.002 0.000 0.283 367 Y C 1.702 177.474 175.900 -0.213 0.000 1.181 367 Y CA 0.279 58.384 58.100 0.008 0.000 1.256 367 Y CB 0.430 39.061 38.460 0.284 0.000 1.112 367 Y HN 0.414 nan 8.280 nan 0.000 0.521 368 G N -1.017 107.683 108.800 -0.167 0.000 2.143 368 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.249 368 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.249 368 G C 0.628 175.364 174.900 -0.273 0.000 0.981 368 G CA 0.515 45.443 45.100 -0.286 0.000 0.665 368 G HN 0.516 nan 8.290 nan 0.000 0.528 369 Y N -0.001 120.306 120.300 0.013 0.000 2.420 369 Y HA 0.306 4.855 4.550 -0.002 0.000 0.292 369 Y C 2.096 178.022 175.900 0.043 0.000 1.119 369 Y CA 1.182 59.305 58.100 0.038 0.000 1.229 369 Y CB 0.276 38.772 38.460 0.061 0.000 1.026 369 Y HN 0.254 nan 8.280 nan 0.000 0.554 370 R N -1.013 119.587 120.500 0.167 0.000 2.795 370 R HA 0.479 4.818 4.340 -0.002 0.000 0.275 370 R C 0.955 177.326 176.300 0.118 0.000 0.981 370 R CA 0.062 56.262 56.100 0.165 0.000 0.917 370 R CB 1.335 31.778 30.300 0.239 0.000 1.202 370 R HN -0.116 nan 8.270 nan 0.000 0.469 371 K N 1.129 121.621 120.400 0.153 0.000 2.314 371 K HA 0.055 4.374 4.320 -0.002 0.000 0.198 371 K C 0.267 177.112 176.600 0.408 0.000 1.045 371 K CA 1.077 57.465 56.287 0.168 0.000 0.988 371 K CB -0.153 32.412 32.500 0.110 0.000 0.783 371 K HN 0.619 nan 8.250 nan 0.000 0.484 372 E N 0.468 120.896 120.200 0.380 0.000 2.227 372 E HA 0.442 4.791 4.350 -0.002 0.000 0.268 372 E C -0.639 176.055 176.600 0.157 0.000 0.990 372 E CA -0.734 55.817 56.400 0.252 0.000 0.856 372 E CB 1.356 31.140 29.700 0.141 0.000 1.159 372 E HN 0.449 nan 8.360 nan 0.000 0.401 373 Q N 0.973 120.686 119.800 -0.144 0.000 2.348 373 Q HA 0.504 4.843 4.340 -0.002 0.000 0.271 373 Q C -2.255 173.678 176.000 -0.110 0.000 1.067 373 Q CA -2.304 53.309 55.803 -0.316 0.000 0.839 373 Q CB 1.186 29.564 28.738 -0.600 0.000 1.354 373 Q HN 0.386 nan 8.270 nan 0.000 0.447 374 P HA -0.011 nan 4.420 nan 0.000 0.274 374 P C -0.808 176.498 177.300 0.010 0.000 1.231 374 P CA -0.365 62.730 63.100 -0.008 0.000 0.790 374 P CB 0.433 32.135 31.700 0.003 0.000 0.951 375 D N 0.380 120.801 120.400 0.034 0.000 2.488 375 D HA -0.016 4.623 4.640 -0.002 0.000 0.238 375 D C 0.087 176.436 176.300 0.081 0.000 1.138 375 D CA -0.051 53.977 54.000 0.047 0.000 0.873 375 D CB 0.457 41.288 40.800 0.052 0.000 1.183 375 D HN 0.330 nan 8.370 nan 0.000 0.458 376 S N 2.247 117.997 115.700 0.084 0.000 2.592 376 S HA 0.228 4.697 4.470 -0.002 0.000 0.271 376 S C -0.223 174.473 174.600 0.160 0.000 1.326 376 S CA -1.012 57.271 58.200 0.139 0.000 1.024 376 S CB 0.618 63.890 63.200 0.121 0.000 0.921 376 S HN 0.433 nan 8.310 nan 0.000 0.527 377 F N 3.390 123.377 119.950 0.062 0.000 2.502 377 F HA 0.308 4.834 4.527 -0.002 0.000 0.371 377 F C 1.195 177.013 175.800 0.031 0.000 1.083 377 F CA 0.182 58.209 58.000 0.046 0.000 1.174 377 F CB 0.263 39.297 39.000 0.057 0.000 1.096 377 F HN 0.783 nan 8.300 nan 0.000 0.545 378 T N 4.704 118.884 114.554 -0.625 0.000 2.815 378 T HA 0.310 4.659 4.350 -0.002 0.000 0.244 378 T C 0.941 175.052 174.700 -0.980 0.000 1.040 378 T CA 0.965 62.718 62.100 -0.579 0.000 1.176 378 T CB -0.965 67.726 68.868 -0.294 0.000 0.880 378 T HN 1.090 nan 8.240 nan 0.000 0.414 379 G N 0.000 108.187 108.800 -1.021 0.000 5.446 379 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 379 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 379 G CA 0.000 44.689 45.100 -0.685 0.000 0.502 379 G HN 0.000 nan 8.290 nan 0.000 0.925