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 2e6a_1_A DATA FIRST_RESID 0 DATA SEQUENCE MCLKLNLLDH VFANPFMNAA GVLCSTEEDL RCMTASSSGA LVSKSCTSAP DATA SEQUENCE RDGNPEPRYM AFPLGSINSM GLPNLGFDFY LKYASDLHDY SKKPLFLSIS DATA SEQUENCE GLSVEENVAM VRRLAPVAQE KGVLLELNLS CPNVPGKPQV AYDFEAMRTY DATA SEQUENCE LQQVSLAYGL PFGVKMPPYF DIAHFDTAAA VLNEFPLVKF VTCVNSVGNG DATA SEQUENCE LVIDAESESV VIKPKQGFGG LGGKYILPTA LANVNAFYRR CPDKLVFGCG DATA SEQUENCE GVYSGEDAFL HILAGASMVQ VGTALQEEGP GIFTRLEDEL LEIMARKGYR DATA SEQUENCE TLEEFRGRVK TI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.344 176.300 0.073 0.000 1.140 0 M CA 0.000 55.340 55.300 0.067 0.000 0.988 0 M CB 0.000 32.647 32.600 0.079 0.000 1.302 1 C N 2.229 121.574 119.300 0.076 0.000 3.044 1 C HA 0.718 5.178 4.460 -0.000 0.000 0.315 1 C C 0.382 175.424 174.990 0.086 0.000 1.320 1 C CA -0.814 58.252 59.018 0.080 0.000 1.582 1 C CB 1.180 28.961 27.740 0.067 0.000 2.039 1 C HN 1.008 nan 8.230 nan 0.000 0.466 2 L N 0.753 122.030 121.223 0.090 0.000 2.700 2 L HA 0.280 4.620 4.340 -0.000 0.000 0.234 2 L C 1.096 177.997 176.870 0.051 0.000 1.156 2 L CA 0.091 54.977 54.840 0.077 0.000 0.946 2 L CB -0.656 41.463 42.059 0.100 0.000 1.216 2 L HN 0.749 nan 8.230 nan 0.000 0.493 3 K N 2.527 122.964 120.400 0.062 0.000 2.436 3 K HA 0.360 4.680 4.320 -0.000 0.000 0.275 3 K C -0.586 176.051 176.600 0.061 0.000 0.999 3 K CA 0.044 56.373 56.287 0.070 0.000 0.980 3 K CB 0.556 33.096 32.500 0.066 0.000 0.919 3 K HN 0.180 nan 8.250 nan 0.000 0.484 4 L N 0.241 121.522 121.223 0.096 0.000 2.479 4 L HA 0.560 4.900 4.340 -0.000 0.000 0.255 4 L C -1.357 175.632 176.870 0.198 0.000 1.026 4 L CA -1.133 53.763 54.840 0.092 0.000 0.842 4 L CB 2.088 44.152 42.059 0.008 0.000 1.444 4 L HN 0.504 nan 8.230 nan 0.000 0.409 5 N N 1.818 120.619 118.700 0.168 0.000 2.342 5 N HA 0.806 5.546 4.740 -0.000 0.000 0.293 5 N C -1.602 174.048 175.510 0.233 0.000 1.026 5 N CA -0.468 52.717 53.050 0.224 0.000 0.857 5 N CB 2.624 41.186 38.487 0.126 0.000 1.256 5 N HN 0.512 nan 8.380 nan 0.000 0.484 6 L N 1.943 123.393 121.223 0.378 0.000 2.506 6 L HA 0.382 4.722 4.340 -0.000 0.000 0.257 6 L C 0.352 177.476 176.870 0.424 0.000 0.964 6 L CA -0.768 54.263 54.840 0.318 0.000 0.836 6 L CB 2.429 44.600 42.059 0.186 0.000 1.384 6 L HN 0.530 nan 8.230 nan 0.000 0.410 7 L N 2.051 123.464 121.223 0.317 0.000 3.843 7 L HA -0.280 4.060 4.340 -0.000 0.000 0.411 7 L C -0.342 176.734 176.870 0.343 0.000 1.205 7 L CA 0.407 55.450 54.840 0.339 0.000 0.945 7 L CB -1.574 40.731 42.059 0.410 0.000 1.929 7 L HN 0.857 nan 8.230 nan 0.000 0.934 8 D N -1.875 118.642 120.400 0.195 0.000 3.041 8 D HA -0.173 4.467 4.640 -0.000 0.000 0.220 8 D C 0.357 176.552 176.300 -0.175 0.000 1.157 8 D CA 1.435 55.446 54.000 0.019 0.000 0.876 8 D CB -1.024 39.751 40.800 -0.042 0.000 1.107 8 D HN 0.694 nan 8.370 nan 0.000 0.422 9 H N -1.506 117.585 119.070 0.034 0.000 2.797 9 H HA 0.597 5.153 4.556 -0.000 0.000 0.372 9 H C 0.022 175.254 175.328 -0.159 0.000 1.168 9 H CA -0.807 55.156 56.048 -0.142 0.000 1.163 9 H CB 2.066 31.619 29.762 -0.348 0.000 1.778 9 H HN -0.211 nan 8.280 nan 0.000 0.551 10 V N 2.738 122.552 119.914 -0.167 0.000 2.472 10 V HA 0.290 4.410 4.120 -0.000 0.000 0.290 10 V C -0.567 175.333 176.094 -0.324 0.000 1.037 10 V CA -0.474 61.765 62.300 -0.102 0.000 0.908 10 V CB 0.678 32.474 31.823 -0.045 0.000 0.985 10 V HN 0.443 nan 8.190 nan 0.000 0.454 11 F N 1.535 121.507 119.950 0.037 0.000 2.529 11 F HA 0.616 5.143 4.527 -0.000 0.000 0.320 11 F C 1.030 176.832 175.800 0.003 0.000 1.118 11 F CA -0.590 57.418 58.000 0.013 0.000 0.915 11 F CB 2.095 41.082 39.000 -0.023 0.000 1.161 11 F HN 0.530 nan 8.300 nan 0.000 0.445 12 A N 2.779 125.693 122.820 0.158 0.000 2.015 12 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 12 A C 0.272 177.922 177.584 0.110 0.000 1.163 12 A CA 1.655 53.755 52.037 0.105 0.000 0.646 12 A CB -0.844 18.201 19.000 0.076 0.000 0.806 12 A HN 0.901 nan 8.150 nan 0.000 0.448 13 N N -4.021 114.749 118.700 0.115 0.000 3.185 13 N HA 0.310 5.050 4.740 -0.000 0.000 0.238 13 N C -3.049 172.414 175.510 -0.079 0.000 1.451 13 N CA -1.111 51.971 53.050 0.054 0.000 0.888 13 N CB 0.729 39.321 38.487 0.175 0.000 1.413 13 N HN -0.209 nan 8.380 nan 0.000 0.511 14 P HA 0.162 nan 4.420 nan 0.000 0.245 14 P C -0.826 176.134 177.300 -0.566 0.000 1.212 14 P CA 0.407 63.189 63.100 -0.530 0.000 0.774 14 P CB -0.176 31.150 31.700 -0.623 0.000 0.999 15 F N 2.065 121.965 119.950 -0.083 0.000 2.385 15 F HA 0.482 5.009 4.527 -0.000 0.000 0.336 15 F C 1.198 176.921 175.800 -0.128 0.000 1.100 15 F CA -0.553 57.435 58.000 -0.021 0.000 1.116 15 F CB 0.765 39.885 39.000 0.199 0.000 1.166 15 F HN -0.164 nan 8.300 nan 0.000 0.511 16 M N 1.440 121.125 119.600 0.142 0.000 2.721 16 M HA 0.477 4.957 4.480 -0.000 0.000 0.271 16 M C -1.311 175.107 176.300 0.197 0.000 1.259 16 M CA -1.236 54.052 55.300 -0.020 0.000 0.835 16 M CB 2.097 34.635 32.600 -0.104 0.000 1.689 16 M HN 0.506 nan 8.290 nan 0.000 0.470 17 N N 1.230 120.030 118.700 0.167 0.000 2.482 17 N HA 0.403 5.142 4.740 -0.000 0.000 0.260 17 N C -0.604 174.941 175.510 0.059 0.000 1.236 17 N CA -0.134 53.038 53.050 0.204 0.000 0.938 17 N CB 0.865 39.443 38.487 0.152 0.000 1.128 17 N HN 0.839 nan 8.380 nan 0.000 0.448 18 A N 0.740 123.580 122.820 0.033 0.000 2.388 18 A HA 0.524 4.844 4.320 -0.000 0.000 0.257 18 A C 0.621 178.201 177.584 -0.008 0.000 1.095 18 A CA -0.342 51.692 52.037 -0.005 0.000 0.791 18 A CB -0.309 18.685 19.000 -0.010 0.000 1.029 18 A HN 0.994 nan 8.150 nan 0.000 0.489 19 A N 0.958 123.769 122.820 -0.016 0.000 2.565 19 A HA 0.458 4.778 4.320 -0.000 0.000 0.237 19 A C 1.652 179.221 177.584 -0.026 0.000 1.053 19 A CA 0.980 53.005 52.037 -0.020 0.000 0.755 19 A CB -0.666 18.323 19.000 -0.018 0.000 0.980 19 A HN 2.757 nan 8.150 nan 0.000 0.506 20 G N 0.585 109.361 108.800 -0.039 0.000 2.258 20 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.233 20 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.233 20 G C 0.191 175.060 174.900 -0.051 0.000 1.006 20 G CA 0.132 45.206 45.100 -0.043 0.000 0.620 20 G HN 1.566 nan 8.290 nan 0.000 0.511 21 V N 1.836 121.724 119.914 -0.044 0.000 2.370 21 V HA 0.645 4.765 4.120 -0.000 0.000 0.279 21 V C 1.011 177.086 176.094 -0.030 0.000 1.029 21 V CA 0.136 62.400 62.300 -0.060 0.000 0.870 21 V CB 1.333 33.121 31.823 -0.058 0.000 0.984 21 V HN 1.329 nan 8.190 nan 0.000 0.451 22 L N 6.255 127.453 121.223 -0.042 0.000 3.677 22 L HA -0.207 4.133 4.340 -0.000 0.000 0.464 22 L C 0.495 177.366 176.870 0.001 0.000 1.278 22 L CA 1.552 56.384 54.840 -0.014 0.000 0.806 22 L CB -0.815 41.252 42.059 0.012 0.000 1.610 22 L HN 1.086 nan 8.230 nan 0.000 0.867 23 C N -4.481 114.817 119.300 -0.003 0.000 3.905 23 C HA 0.513 4.973 4.460 -0.000 0.000 0.330 23 C C 1.640 176.671 174.990 0.068 0.000 2.776 23 C CA 0.070 59.092 59.018 0.007 0.000 1.565 23 C CB -0.435 27.298 27.740 -0.010 0.000 3.175 23 C HN 0.462 nan 8.230 nan 0.000 0.359 24 S N 1.635 117.381 115.700 0.077 0.000 2.475 24 S HA 0.163 4.633 4.470 -0.000 0.000 0.224 24 S C 1.107 175.803 174.600 0.161 0.000 1.042 24 S CA 1.337 59.635 58.200 0.163 0.000 0.935 24 S CB 0.283 63.520 63.200 0.062 0.000 0.801 24 S HN 0.941 nan 8.310 nan 0.000 0.509 25 T N -0.771 113.801 114.554 0.029 0.000 2.949 25 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 25 T C 0.683 175.404 174.700 0.034 0.000 1.034 25 T CA -0.739 61.299 62.100 -0.103 0.000 1.018 25 T CB 1.917 70.718 68.868 -0.112 0.000 1.135 25 T HN 0.082 nan 8.240 nan 0.000 0.532 26 E N 0.163 120.423 120.200 0.100 0.000 2.085 26 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 26 E C 1.821 178.480 176.600 0.098 0.000 0.994 26 E CA 1.578 58.121 56.400 0.238 0.000 0.801 26 E CB -0.063 29.831 29.700 0.323 0.000 0.743 26 E HN 0.845 nan 8.360 nan 0.000 0.453 27 E N 0.218 120.448 120.200 0.049 0.000 2.058 27 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 27 E C 1.613 178.228 176.600 0.025 0.000 0.997 27 E CA 1.729 58.149 56.400 0.033 0.000 0.801 27 E CB -0.029 29.676 29.700 0.009 0.000 0.746 27 E HN 0.283 nan 8.360 nan 0.000 0.450 28 D N 0.502 120.908 120.400 0.009 0.000 2.104 28 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 28 D C 2.180 178.480 176.300 0.000 0.000 0.994 28 D CA 0.982 54.985 54.000 0.004 0.000 0.830 28 D CB -0.312 40.488 40.800 0.000 0.000 0.959 28 D HN 0.269 nan 8.370 nan 0.000 0.452 29 L N 0.323 121.519 121.223 -0.045 0.000 2.093 29 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 29 L C 2.592 179.485 176.870 0.038 0.000 1.085 29 L CA 0.953 55.720 54.840 -0.121 0.000 0.755 29 L CB -0.210 41.499 42.059 -0.583 0.000 0.904 29 L HN -0.065 nan 8.230 nan 0.000 0.435 30 R N -1.022 119.530 120.500 0.087 0.000 2.092 30 R HA -0.175 4.164 4.340 -0.000 0.000 0.231 30 R C 2.492 178.840 176.300 0.080 0.000 1.119 30 R CA 1.568 57.742 56.100 0.124 0.000 0.970 30 R CB -0.811 29.556 30.300 0.112 0.000 0.864 30 R HN 0.452 nan 8.270 nan 0.000 0.440 31 C N 0.649 119.984 119.300 0.058 0.000 2.436 31 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 31 C C 2.667 177.693 174.990 0.060 0.000 1.241 31 C CA 0.617 59.666 59.018 0.052 0.000 1.721 31 C CB -0.558 27.207 27.740 0.042 0.000 2.043 31 C HN 0.413 nan 8.230 nan 0.000 0.472 32 M N 0.552 120.186 119.600 0.058 0.000 2.149 32 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 32 M C 2.090 178.411 176.300 0.035 0.000 1.064 32 M CA 1.992 57.321 55.300 0.049 0.000 1.102 32 M CB -1.934 30.688 32.600 0.038 0.000 1.369 32 M HN 0.480 nan 8.290 nan 0.000 0.408 33 T N 0.739 115.342 114.554 0.082 0.000 2.821 33 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 33 T C 1.735 176.458 174.700 0.038 0.000 1.046 33 T CA 1.505 63.661 62.100 0.094 0.000 1.139 33 T CB -0.234 68.727 68.868 0.155 0.000 0.871 33 T HN 0.497 nan 8.240 nan 0.000 0.454 34 A N 1.674 124.517 122.820 0.039 0.000 2.119 34 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 34 A C 1.668 179.269 177.584 0.029 0.000 1.152 34 A CA 0.579 52.633 52.037 0.027 0.000 0.708 34 A CB -0.502 18.517 19.000 0.031 0.000 0.805 34 A HN 0.547 nan 8.150 nan 0.000 0.460 35 S N -0.828 114.891 115.700 0.031 0.000 2.606 35 S HA 0.195 4.665 4.470 -0.000 0.000 0.257 35 S C 0.866 175.466 174.600 -0.001 0.000 1.327 35 S CA 0.356 58.583 58.200 0.045 0.000 0.984 35 S CB 0.861 64.110 63.200 0.083 0.000 0.941 35 S HN 0.187 nan 8.310 nan 0.000 0.576 36 S N 0.923 116.642 115.700 0.033 0.000 2.603 36 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 36 S C 0.879 175.439 174.600 -0.068 0.000 0.967 36 S CA 0.304 58.518 58.200 0.023 0.000 0.920 36 S CB -0.702 62.552 63.200 0.090 0.000 0.773 36 S HN 0.934 nan 8.310 nan 0.000 0.529 37 S N 1.065 116.551 115.700 -0.357 0.000 2.563 37 S HA 0.204 4.674 4.470 -0.000 0.000 0.284 37 S C 1.460 175.947 174.600 -0.189 0.000 1.331 37 S CA -0.035 57.793 58.200 -0.621 0.000 1.047 37 S CB 0.965 63.418 63.200 -1.246 0.000 0.859 37 S HN 0.305 nan 8.310 nan 0.000 0.514 38 G N 1.462 110.229 108.800 -0.055 0.000 2.484 38 G HA2 0.438 4.397 3.960 -0.000 0.000 0.218 38 G HA3 0.438 4.397 3.960 -0.000 0.000 0.218 38 G C 0.406 175.420 174.900 0.189 0.000 1.130 38 G CA 0.430 45.588 45.100 0.097 0.000 0.784 38 G HN 1.408 nan 8.290 nan 0.000 0.543 39 A N -1.118 121.764 122.820 0.103 0.000 2.536 39 A HA 0.732 5.052 4.320 -0.000 0.000 0.293 39 A C -1.447 176.182 177.584 0.075 0.000 1.119 39 A CA -0.516 51.638 52.037 0.195 0.000 0.654 39 A CB 0.660 19.971 19.000 0.517 0.000 1.291 39 A HN 0.873 nan 8.150 nan 0.000 0.439 40 L N -1.734 119.572 121.223 0.139 0.000 2.415 40 L HA 0.997 5.337 4.340 -0.000 0.000 0.256 40 L C -1.400 175.571 176.870 0.169 0.000 1.010 40 L CA -1.058 53.831 54.840 0.082 0.000 0.826 40 L CB 1.734 43.811 42.059 0.029 0.000 1.405 40 L HN 1.031 nan 8.230 nan 0.000 0.410 41 V N 1.162 121.136 119.914 0.100 0.000 2.735 41 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 41 V C 0.138 176.255 176.094 0.038 0.000 1.061 41 V CA 0.234 62.608 62.300 0.123 0.000 0.913 41 V CB 2.428 34.289 31.823 0.064 0.000 1.005 41 V HN 1.152 nan 8.190 nan 0.000 0.428 42 S N 4.704 120.418 115.700 0.023 0.000 2.632 42 S HA 0.493 4.963 4.470 -0.000 0.000 0.267 42 S C -0.091 174.417 174.600 -0.153 0.000 1.276 42 S CA -0.489 57.671 58.200 -0.066 0.000 0.998 42 S CB 0.923 64.085 63.200 -0.063 0.000 0.953 42 S HN 0.949 nan 8.310 nan 0.000 0.547 43 K N 1.294 121.544 120.400 -0.251 0.000 2.489 43 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 43 K C -0.251 176.147 176.600 -0.337 0.000 1.000 43 K CA 0.411 56.545 56.287 -0.255 0.000 1.012 43 K CB -0.163 32.213 32.500 -0.206 0.000 0.903 43 K HN 0.570 nan 8.250 nan 0.000 0.485 44 S N 3.439 119.038 115.700 -0.168 0.000 2.544 44 S HA 0.046 4.516 4.470 -0.000 0.000 0.290 44 S C 0.097 174.621 174.600 -0.126 0.000 1.276 44 S CA -0.263 57.864 58.200 -0.121 0.000 1.075 44 S CB -0.875 62.289 63.200 -0.059 0.000 0.849 44 S HN 0.732 nan 8.310 nan 0.000 0.494 45 C N 2.798 122.044 119.300 -0.089 0.000 2.595 45 C HA 0.970 5.430 4.460 -0.000 0.000 0.338 45 C C 0.400 175.442 174.990 0.087 0.000 1.219 45 C CA -0.860 58.175 59.018 0.027 0.000 1.811 45 C CB 0.826 28.645 27.740 0.132 0.000 2.313 45 C HN 0.795 nan 8.230 nan 0.000 0.499 46 T N -1.231 113.406 114.554 0.138 0.000 2.926 46 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 46 T C 0.744 175.530 174.700 0.142 0.000 1.054 46 T CA -0.238 61.917 62.100 0.091 0.000 1.015 46 T CB 1.294 70.201 68.868 0.065 0.000 1.167 46 T HN 0.698 nan 8.240 nan 0.000 0.526 47 S N 0.417 116.158 115.700 0.068 0.000 2.370 47 S HA 0.139 4.609 4.470 -0.000 0.000 0.226 47 S C 1.168 175.855 174.600 0.145 0.000 1.033 47 S CA 1.116 59.372 58.200 0.093 0.000 1.011 47 S CB -0.594 62.615 63.200 0.014 0.000 0.852 47 S HN 1.054 nan 8.310 nan 0.000 0.457 48 A N 1.436 124.319 122.820 0.104 0.000 2.320 48 A HA 0.683 5.003 4.320 -0.000 0.000 0.334 48 A C -2.790 174.857 177.584 0.105 0.000 1.147 48 A CA -2.026 50.069 52.037 0.096 0.000 0.820 48 A CB 0.309 19.345 19.000 0.061 0.000 1.218 48 A HN 0.072 nan 8.150 nan 0.000 0.482 49 P HA 0.252 nan 4.420 nan 0.000 0.268 49 P C -0.661 176.676 177.300 0.062 0.000 1.208 49 P CA 0.264 63.412 63.100 0.081 0.000 0.777 49 P CB 0.393 32.119 31.700 0.044 0.000 0.875 50 R N 1.544 122.081 120.500 0.060 0.000 2.628 50 R HA 0.233 4.573 4.340 -0.000 0.000 0.288 50 R C 0.120 176.439 176.300 0.032 0.000 0.980 50 R CA -0.616 55.510 56.100 0.044 0.000 0.891 50 R CB 1.515 31.843 30.300 0.047 0.000 1.188 50 R HN 0.337 nan 8.270 nan 0.000 0.450 51 D N 1.150 121.564 120.400 0.023 0.000 2.277 51 D HA 0.072 4.712 4.640 -0.000 0.000 0.208 51 D C 1.078 177.389 176.300 0.019 0.000 0.962 51 D CA 1.358 55.368 54.000 0.016 0.000 0.865 51 D CB 0.200 41.008 40.800 0.012 0.000 0.939 51 D HN 0.819 nan 8.370 nan 0.000 0.510 52 G N 0.504 109.318 108.800 0.024 0.000 2.725 52 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 52 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 52 G C -0.229 174.686 174.900 0.025 0.000 1.357 52 G CA -0.638 44.477 45.100 0.025 0.000 0.866 52 G HN 0.143 nan 8.290 nan 0.000 0.548 53 N N 1.504 120.222 118.700 0.030 0.000 2.424 53 N HA 0.535 5.275 4.740 -0.000 0.000 0.257 53 N C -2.201 173.329 175.510 0.032 0.000 1.250 53 N CA -0.839 52.230 53.050 0.032 0.000 0.946 53 N CB 0.141 38.651 38.487 0.039 0.000 1.175 53 N HN 0.413 nan 8.380 nan 0.000 0.477 54 P HA 0.102 nan 4.420 nan 0.000 0.269 54 P C -0.373 176.949 177.300 0.036 0.000 1.209 54 P CA 0.126 63.244 63.100 0.030 0.000 0.776 54 P CB 0.600 32.317 31.700 0.028 0.000 0.876 55 E N 3.104 123.324 120.200 0.033 0.000 2.349 55 E HA 0.244 4.594 4.350 -0.000 0.000 0.265 55 E C -1.848 174.773 176.600 0.036 0.000 1.064 55 E CA -1.725 54.698 56.400 0.038 0.000 0.886 55 E CB -0.071 29.649 29.700 0.034 0.000 1.036 55 E HN 0.436 nan 8.360 nan 0.000 0.413 56 P HA 0.051 nan 4.420 nan 0.000 0.275 56 P C -0.459 176.878 177.300 0.061 0.000 1.227 56 P CA 0.066 63.196 63.100 0.049 0.000 0.781 56 P CB 0.730 32.455 31.700 0.041 0.000 0.906 57 R N 1.412 121.963 120.500 0.086 0.000 2.541 57 R HA 0.223 4.563 4.340 -0.000 0.000 0.332 57 R C -0.753 175.646 176.300 0.164 0.000 0.951 57 R CA -0.409 55.751 56.100 0.101 0.000 1.136 57 R CB 0.298 30.649 30.300 0.086 0.000 1.449 57 R HN 0.439 nan 8.270 nan 0.000 0.531 58 Y N 1.357 121.668 120.300 0.018 0.000 2.470 58 Y HA 0.623 5.173 4.550 -0.000 0.000 0.341 58 Y C -1.531 174.365 175.900 -0.007 0.000 1.021 58 Y CA -1.091 57.018 58.100 0.015 0.000 1.025 58 Y CB 2.091 40.552 38.460 0.001 0.000 1.266 58 Y HN -0.131 nan 8.280 nan 0.000 0.448 59 M N 4.981 124.133 119.600 -0.747 0.000 2.433 59 M HA 0.676 5.156 4.480 -0.000 0.000 0.290 59 M C -1.269 174.451 176.300 -0.967 0.000 1.173 59 M CA -0.661 54.217 55.300 -0.703 0.000 0.905 59 M CB 1.797 34.225 32.600 -0.288 0.000 1.692 59 M HN 0.812 nan 8.290 nan 0.000 0.462 60 A N 2.579 124.837 122.820 -0.937 0.000 2.356 60 A HA 1.016 5.336 4.320 -0.000 0.000 0.323 60 A C -1.532 175.510 177.584 -0.903 0.000 1.119 60 A CA -0.359 51.299 52.037 -0.631 0.000 0.790 60 A CB 1.342 20.210 19.000 -0.219 0.000 1.273 60 A HN 0.678 nan 8.150 nan 0.000 0.452 61 F N -0.227 119.724 119.950 0.001 0.000 2.664 61 F HA 0.523 5.050 4.527 -0.000 0.000 0.317 61 F C -1.718 174.081 175.800 -0.003 0.000 1.108 61 F CA -1.624 56.382 58.000 0.011 0.000 0.957 61 F CB 1.360 40.386 39.000 0.042 0.000 1.365 61 F HN 0.369 nan 8.300 nan 0.000 0.475 62 P HA -0.120 nan 4.420 nan 0.000 0.217 62 P C 1.232 178.485 177.300 -0.079 0.000 1.151 62 P CA 1.593 64.707 63.100 0.023 0.000 0.849 62 P CB 0.228 31.931 31.700 0.004 0.000 0.787 63 L N -3.118 118.016 121.223 -0.148 0.000 2.592 63 L HA 0.340 4.680 4.340 -0.000 0.000 0.227 63 L C 1.242 177.840 176.870 -0.453 0.000 1.127 63 L CA 0.171 54.724 54.840 -0.478 0.000 0.884 63 L CB -0.332 41.192 42.059 -0.893 0.000 1.065 63 L HN 0.136 nan 8.230 nan 0.000 0.457 64 G N -0.283 108.527 108.800 0.017 0.000 2.334 64 G HA2 0.086 4.046 3.960 -0.000 0.000 0.249 64 G HA3 0.086 4.046 3.960 -0.000 0.000 0.249 64 G C -1.262 173.853 174.900 0.358 0.000 1.327 64 G CA 0.009 45.275 45.100 0.277 0.000 0.979 64 G HN 0.102 nan 8.290 nan 0.000 0.471 65 S N -1.301 114.603 115.700 0.340 0.000 2.627 65 S HA 0.834 5.304 4.470 -0.000 0.000 0.283 65 S C -0.920 173.768 174.600 0.146 0.000 1.127 65 S CA -0.479 57.815 58.200 0.156 0.000 0.863 65 S CB 2.213 65.463 63.200 0.084 0.000 1.121 65 S HN 1.606 nan 8.310 nan 0.000 0.479 66 I N 1.808 122.391 120.570 0.021 0.000 2.608 66 I HA 0.675 4.845 4.170 -0.000 0.000 0.295 66 I C -1.749 174.375 176.117 0.011 0.000 1.049 66 I CA -0.693 60.626 61.300 0.031 0.000 1.063 66 I CB 1.833 39.852 38.000 0.031 0.000 1.248 66 I HN 1.070 nan 8.210 nan 0.000 0.424 67 N N 3.261 122.019 118.700 0.096 0.000 2.308 67 N HA 0.391 5.131 4.740 -0.000 0.000 0.283 67 N C -1.667 173.912 175.510 0.115 0.000 1.105 67 N CA -0.657 52.489 53.050 0.159 0.000 0.840 67 N CB 2.201 40.860 38.487 0.287 0.000 1.633 67 N HN 0.266 nan 8.380 nan 0.000 0.476 68 S N 2.382 118.147 115.700 0.109 0.000 2.204 68 S HA 0.227 4.697 4.470 -0.000 0.000 0.178 68 S C 0.633 175.280 174.600 0.077 0.000 1.493 68 S CA -0.668 57.583 58.200 0.085 0.000 1.266 68 S CB -0.251 62.997 63.200 0.081 0.000 1.232 68 S HN 0.604 nan 8.310 nan 0.000 0.406 69 M N 1.267 120.913 119.600 0.077 0.000 2.117 69 M HA 0.138 4.618 4.480 -0.000 0.000 0.262 69 M C 1.831 178.156 176.300 0.042 0.000 1.065 69 M CA 1.675 57.011 55.300 0.059 0.000 1.114 69 M CB -1.755 30.872 32.600 0.045 0.000 1.361 69 M HN 0.856 nan 8.290 nan 0.000 0.408 70 G N 0.753 109.575 108.800 0.036 0.000 2.171 70 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.238 70 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.238 70 G C 0.282 175.196 174.900 0.024 0.000 1.039 70 G CA 0.099 45.216 45.100 0.028 0.000 0.759 70 G HN 0.515 nan 8.290 nan 0.000 0.501 71 L N -1.915 119.319 121.223 0.019 0.000 3.660 71 L HA -0.124 4.216 4.340 -0.000 0.000 0.440 71 L C -1.504 175.383 176.870 0.029 0.000 1.262 71 L CA 0.503 55.354 54.840 0.017 0.000 0.837 71 L CB -1.264 40.804 42.059 0.015 0.000 1.689 71 L HN 0.400 nan 8.230 nan 0.000 0.890 72 P HA 0.203 nan 4.420 nan 0.000 0.271 72 P C -0.601 176.731 177.300 0.054 0.000 1.226 72 P CA 0.268 63.389 63.100 0.034 0.000 0.765 72 P CB 1.074 32.787 31.700 0.022 0.000 0.835 73 N N 1.251 120.003 118.700 0.087 0.000 2.961 73 N HA 0.201 4.941 4.740 -0.000 0.000 0.245 73 N C -0.051 175.566 175.510 0.177 0.000 1.404 73 N CA -0.939 52.221 53.050 0.183 0.000 0.880 73 N CB 0.304 38.919 38.487 0.213 0.000 1.461 73 N HN 0.014 nan 8.380 nan 0.000 0.510 74 L N 0.244 121.592 121.223 0.207 0.000 2.599 74 L HA 0.370 4.710 4.340 -0.000 0.000 0.230 74 L C 0.842 177.752 176.870 0.067 0.000 1.141 74 L CA 0.671 55.479 54.840 -0.054 0.000 0.877 74 L CB -1.215 40.519 42.059 -0.541 0.000 1.009 74 L HN 0.995 nan 8.230 nan 0.000 0.447 75 G N -0.835 108.139 108.800 0.290 0.000 2.712 75 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.686 75 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.686 75 G C -0.120 175.029 174.900 0.414 0.000 1.181 75 G CA -0.246 45.032 45.100 0.297 0.000 0.762 75 G HN 0.008 nan 8.290 nan 0.000 0.641 76 F N 1.214 121.322 119.950 0.262 0.000 2.154 76 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 76 F C 2.176 178.092 175.800 0.192 0.000 1.087 76 F CA 2.647 60.803 58.000 0.260 0.000 1.274 76 F CB -0.001 39.084 39.000 0.142 0.000 1.009 76 F HN 0.508 nan 8.300 nan 0.000 0.485 77 D N 0.018 120.454 120.400 0.060 0.000 2.133 77 D HA -0.262 4.378 4.640 -0.000 0.000 0.195 77 D C 2.054 178.269 176.300 -0.142 0.000 0.997 77 D CA 1.744 55.692 54.000 -0.085 0.000 0.840 77 D CB -0.868 39.956 40.800 0.040 0.000 0.947 77 D HN 0.430 nan 8.370 nan 0.000 0.452 78 F N 0.392 120.213 119.950 -0.214 0.000 2.113 78 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 78 F C 2.015 177.610 175.800 -0.342 0.000 1.103 78 F CA 1.248 59.058 58.000 -0.318 0.000 1.248 78 F CB -0.530 38.179 39.000 -0.484 0.000 0.999 78 F HN -0.083 nan 8.300 nan 0.000 0.475 79 Y N -0.188 119.993 120.300 -0.198 0.000 2.242 79 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 79 Y C 2.226 177.945 175.900 -0.301 0.000 1.137 79 Y CA 1.214 59.161 58.100 -0.254 0.000 1.181 79 Y CB -1.041 37.423 38.460 0.007 0.000 0.989 79 Y HN 0.186 nan 8.280 nan 0.000 0.527 80 L N 0.824 121.824 121.223 -0.372 0.000 2.046 80 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 80 L C 2.390 179.111 176.870 -0.249 0.000 1.077 80 L CA 1.850 56.450 54.840 -0.400 0.000 0.747 80 L CB -0.674 40.930 42.059 -0.759 0.000 0.896 80 L HN 0.132 nan 8.230 nan 0.000 0.432 81 K N -1.824 118.401 120.400 -0.292 0.000 2.057 81 K HA -0.281 4.039 4.320 -0.000 0.000 0.207 81 K C 2.297 178.751 176.600 -0.243 0.000 1.049 81 K CA 1.828 57.976 56.287 -0.231 0.000 0.931 81 K CB -0.483 31.889 32.500 -0.212 0.000 0.714 81 K HN 0.406 nan 8.250 nan 0.000 0.440 82 Y N 0.919 120.927 120.300 -0.487 0.000 2.128 82 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 82 Y C 2.060 177.875 175.900 -0.142 0.000 1.154 82 Y CA 1.939 59.811 58.100 -0.379 0.000 1.149 82 Y CB -0.530 37.608 38.460 -0.536 0.000 0.976 82 Y HN 0.177 nan 8.280 nan 0.000 0.505 83 A N -1.230 121.548 122.820 -0.069 0.000 1.902 83 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 83 A C 2.492 180.118 177.584 0.070 0.000 1.181 83 A CA 2.065 54.118 52.037 0.026 0.000 0.623 83 A CB -1.301 17.769 19.000 0.116 0.000 0.818 83 A HN 0.510 nan 8.150 nan 0.000 0.443 84 S N -1.117 114.571 115.700 -0.019 0.000 2.362 84 S HA -0.085 4.385 4.470 -0.000 0.000 0.221 84 S C 1.363 175.951 174.600 -0.020 0.000 1.032 84 S CA 1.482 59.679 58.200 -0.005 0.000 0.973 84 S CB -0.203 62.974 63.200 -0.037 0.000 0.849 84 S HN 0.568 nan 8.310 nan 0.000 0.465 85 D N -0.048 120.300 120.400 -0.087 0.000 2.455 85 D HA 0.277 4.917 4.640 -0.000 0.000 0.228 85 D C 1.603 177.823 176.300 -0.134 0.000 1.070 85 D CA 0.372 54.319 54.000 -0.088 0.000 0.881 85 D CB 0.124 40.875 40.800 -0.081 0.000 1.087 85 D HN 0.355 nan 8.370 nan 0.000 0.498 86 L N -0.565 120.500 121.223 -0.263 0.000 2.467 86 L HA 0.144 4.484 4.340 -0.000 0.000 0.213 86 L C 1.150 177.727 176.870 -0.488 0.000 1.053 86 L CA -0.071 54.570 54.840 -0.332 0.000 0.847 86 L CB 0.036 41.918 42.059 -0.296 0.000 1.075 86 L HN 0.088 nan 8.230 nan 0.000 0.479 87 H N 1.830 120.362 119.070 -0.897 0.000 2.848 87 H HA -0.028 4.528 4.556 -0.000 0.000 0.341 87 H C -0.836 174.202 175.328 -0.484 0.000 1.060 87 H CA -0.033 55.502 56.048 -0.856 0.000 1.444 87 H CB 1.029 30.158 29.762 -1.055 0.000 1.446 87 H HN -0.026 nan 8.280 nan 0.000 0.583 88 D N 4.845 124.674 120.400 -0.952 0.000 2.441 88 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 88 D C 0.176 176.031 176.300 -0.742 0.000 1.156 88 D CA -0.151 53.488 54.000 -0.602 0.000 0.896 88 D CB -0.236 40.344 40.800 -0.366 0.000 1.028 88 D HN 0.502 nan 8.370 nan 0.000 0.509 89 Y N 1.256 121.372 120.300 -0.306 0.000 2.574 89 Y HA -0.150 4.400 4.550 -0.000 0.000 0.294 89 Y C 2.577 178.420 175.900 -0.094 0.000 1.142 89 Y CA 0.912 58.952 58.100 -0.100 0.000 1.314 89 Y CB -0.035 38.428 38.460 0.006 0.000 0.991 89 Y HN 0.410 nan 8.280 nan 0.000 0.555 90 S N -0.854 114.841 115.700 -0.008 0.000 2.481 90 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 90 S C 1.791 176.365 174.600 -0.044 0.000 0.996 90 S CA 0.448 58.637 58.200 -0.020 0.000 0.942 90 S CB 0.020 63.202 63.200 -0.031 0.000 0.768 90 S HN 0.224 nan 8.310 nan 0.000 0.520 91 K N 1.770 122.115 120.400 -0.092 0.000 2.044 91 K HA 0.186 4.506 4.320 -0.000 0.000 0.204 91 K C 0.716 177.296 176.600 -0.032 0.000 1.045 91 K CA 1.094 57.337 56.287 -0.073 0.000 0.951 91 K CB -0.136 32.296 32.500 -0.115 0.000 0.738 91 K HN 0.784 nan 8.250 nan 0.000 0.443 92 K N -0.297 120.098 120.400 -0.008 0.000 2.625 92 K HA 0.340 4.660 4.320 -0.000 0.000 0.284 92 K C -3.277 173.378 176.600 0.091 0.000 0.984 92 K CA -1.575 54.727 56.287 0.025 0.000 0.865 92 K CB 1.471 34.000 32.500 0.048 0.000 1.468 92 K HN -0.298 nan 8.250 nan 0.000 0.407 93 P HA 0.133 nan 4.420 nan 0.000 0.272 93 P C -1.184 176.074 177.300 -0.070 0.000 1.223 93 P CA -0.585 62.459 63.100 -0.093 0.000 0.784 93 P CB 0.418 31.825 31.700 -0.488 0.000 0.923 94 L N 3.184 124.301 121.223 -0.176 0.000 2.341 94 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 94 L C -1.458 175.294 176.870 -0.197 0.000 1.005 94 L CA -0.395 54.313 54.840 -0.221 0.000 0.818 94 L CB 0.474 42.241 42.059 -0.487 0.000 1.259 94 L HN 0.123 nan 8.230 nan 0.000 0.418 95 F N 5.085 125.047 119.950 0.020 0.000 2.443 95 F HA 0.548 5.075 4.527 -0.000 0.000 0.335 95 F C -0.229 175.619 175.800 0.081 0.000 1.104 95 F CA -0.489 57.567 58.000 0.094 0.000 1.013 95 F CB 1.658 40.731 39.000 0.122 0.000 1.136 95 F HN 0.329 nan 8.300 nan 0.000 0.470 96 L N 2.685 124.075 121.223 0.279 0.000 2.287 96 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 96 L C -0.184 176.790 176.870 0.173 0.000 1.022 96 L CA -0.262 54.693 54.840 0.191 0.000 0.814 96 L CB 1.247 43.420 42.059 0.191 0.000 1.217 96 L HN 0.637 nan 8.230 nan 0.000 0.420 97 S N 5.984 121.738 115.700 0.089 0.000 2.480 97 S HA 0.632 5.102 4.470 -0.000 0.000 0.286 97 S C -0.440 174.167 174.600 0.011 0.000 1.180 97 S CA -0.751 57.481 58.200 0.052 0.000 1.075 97 S CB 0.605 63.813 63.200 0.014 0.000 0.996 97 S HN 0.529 nan 8.310 nan 0.000 0.487 98 I N 1.825 122.397 120.570 0.002 0.000 2.569 98 I HA 0.729 4.899 4.170 -0.000 0.000 0.296 98 I C -0.322 175.775 176.117 -0.033 0.000 1.028 98 I CA -0.530 60.759 61.300 -0.018 0.000 1.082 98 I CB 2.309 40.270 38.000 -0.064 0.000 1.264 98 I HN 0.516 nan 8.210 nan 0.000 0.429 99 S N 4.158 119.842 115.700 -0.026 0.000 2.407 99 S HA 0.500 4.970 4.470 -0.000 0.000 0.166 99 S C 0.171 174.768 174.600 -0.004 0.000 1.445 99 S CA -0.334 57.856 58.200 -0.016 0.000 1.260 99 S CB -0.210 62.978 63.200 -0.021 0.000 1.401 99 S HN 1.119 nan 8.310 nan 0.000 0.379 100 G N 1.175 109.965 108.800 -0.016 0.000 2.559 100 G HA2 0.298 4.258 3.960 -0.000 0.000 0.235 100 G HA3 0.298 4.258 3.960 -0.000 0.000 0.235 100 G C 0.652 175.570 174.900 0.031 0.000 1.266 100 G CA -0.414 44.675 45.100 -0.018 0.000 0.847 100 G HN 0.661 nan 8.290 nan 0.000 0.583 101 L N 0.781 122.016 121.223 0.019 0.000 2.612 101 L HA 0.213 4.553 4.340 -0.000 0.000 0.230 101 L C 1.070 177.977 176.870 0.061 0.000 1.140 101 L CA 0.255 55.118 54.840 0.040 0.000 0.896 101 L CB -0.734 41.337 42.059 0.020 0.000 1.065 101 L HN 0.617 nan 8.230 nan 0.000 0.447 102 S N -3.332 112.386 115.700 0.030 0.000 2.588 102 S HA 0.189 4.659 4.470 -0.000 0.000 0.269 102 S C 0.147 174.583 174.600 -0.273 0.000 1.157 102 S CA -0.480 57.704 58.200 -0.027 0.000 0.824 102 S CB 1.980 65.147 63.200 -0.055 0.000 1.126 102 S HN -0.238 nan 8.310 nan 0.000 0.464 103 V N 1.189 120.754 119.914 -0.581 0.000 2.407 103 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 103 V C 2.151 177.989 176.094 -0.427 0.000 1.055 103 V CA 2.669 64.441 62.300 -0.882 0.000 1.049 103 V CB -1.072 30.213 31.823 -0.896 0.000 0.662 103 V HN 0.940 nan 8.190 nan 0.000 0.455 104 E N 0.148 120.187 120.200 -0.268 0.000 2.077 104 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 104 E C 2.160 178.657 176.600 -0.171 0.000 0.989 104 E CA 1.734 58.026 56.400 -0.180 0.000 0.800 104 E CB -0.263 29.366 29.700 -0.120 0.000 0.746 104 E HN 0.795 nan 8.360 nan 0.000 0.452 105 E N 0.335 120.437 120.200 -0.163 0.000 2.072 105 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 105 E C 1.661 178.140 176.600 -0.200 0.000 0.985 105 E CA 1.012 57.324 56.400 -0.147 0.000 0.801 105 E CB 0.060 29.700 29.700 -0.101 0.000 0.750 105 E HN 0.158 nan 8.360 nan 0.000 0.452 106 N N 0.287 118.855 118.700 -0.221 0.000 2.120 106 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 106 N C 1.947 177.291 175.510 -0.277 0.000 1.024 106 N CA 1.173 54.074 53.050 -0.250 0.000 0.852 106 N CB -0.351 37.996 38.487 -0.233 0.000 1.003 106 N HN 0.068 nan 8.380 nan 0.000 0.424 107 V N 1.821 121.584 119.914 -0.252 0.000 2.332 107 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 107 V C 2.454 178.441 176.094 -0.180 0.000 1.055 107 V CA 1.835 64.013 62.300 -0.204 0.000 1.038 107 V CB -0.957 30.764 31.823 -0.171 0.000 0.651 107 V HN 0.302 nan 8.190 nan 0.000 0.450 108 A N -0.761 121.950 122.820 -0.182 0.000 1.908 108 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 108 A C 2.246 179.679 177.584 -0.251 0.000 1.181 108 A CA 2.389 54.327 52.037 -0.165 0.000 0.627 108 A CB -0.466 18.449 19.000 -0.143 0.000 0.818 108 A HN 0.506 nan 8.150 nan 0.000 0.445 109 M N -0.298 119.049 119.600 -0.422 0.000 2.099 109 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 109 M C 2.243 178.256 176.300 -0.478 0.000 1.067 109 M CA 1.847 56.649 55.300 -0.830 0.000 1.124 109 M CB -0.502 31.471 32.600 -1.044 0.000 1.353 109 M HN 0.470 nan 8.290 nan 0.000 0.410 110 V N -1.558 118.174 119.914 -0.304 0.000 2.626 110 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 110 V C 2.030 178.176 176.094 0.088 0.000 1.067 110 V CA 1.485 63.687 62.300 -0.163 0.000 1.081 110 V CB -0.993 30.622 31.823 -0.346 0.000 0.686 110 V HN 0.398 nan 8.190 nan 0.000 0.468 111 R N 0.318 120.826 120.500 0.015 0.000 2.096 111 R HA -0.025 4.314 4.340 -0.000 0.000 0.235 111 R C 2.585 178.948 176.300 0.106 0.000 1.127 111 R CA 1.836 57.973 56.100 0.062 0.000 0.968 111 R CB -0.311 29.997 30.300 0.012 0.000 0.861 111 R HN 0.506 nan 8.270 nan 0.000 0.440 112 R N -0.053 120.526 120.500 0.132 0.000 2.161 112 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 112 R C 2.064 178.548 176.300 0.305 0.000 1.055 112 R CA 0.365 56.602 56.100 0.229 0.000 0.996 112 R CB -0.133 30.375 30.300 0.348 0.000 0.901 112 R HN 0.068 nan 8.270 nan 0.000 0.456 113 L N 0.809 122.261 121.223 0.381 0.000 2.156 113 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 113 L C 2.132 179.207 176.870 0.342 0.000 1.095 113 L CA 1.557 56.635 54.840 0.397 0.000 0.770 113 L CB -0.600 41.696 42.059 0.394 0.000 0.914 113 L HN 0.102 nan 8.230 nan 0.000 0.439 114 A N 1.051 124.072 122.820 0.334 0.000 1.884 114 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 114 A C 0.048 177.654 177.584 0.036 0.000 1.197 114 A CA 2.330 54.431 52.037 0.106 0.000 0.637 114 A CB -2.324 16.675 19.000 -0.003 0.000 0.827 114 A HN 0.503 nan 8.150 nan 0.000 0.450 115 P HA -0.088 nan 4.420 nan 0.000 0.218 115 P C 1.545 178.858 177.300 0.022 0.000 1.149 115 P CA 1.563 64.676 63.100 0.022 0.000 0.817 115 P CB -0.258 31.459 31.700 0.028 0.000 0.785 116 V N 0.729 120.676 119.914 0.056 0.000 2.453 116 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 116 V C 2.864 178.981 176.094 0.039 0.000 1.048 116 V CA 1.913 64.239 62.300 0.043 0.000 1.049 116 V CB -1.730 30.134 31.823 0.067 0.000 0.672 116 V HN 0.088 nan 8.190 nan 0.000 0.457 117 A N -0.385 122.488 122.820 0.089 0.000 1.908 117 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 117 A C 2.197 179.781 177.584 0.001 0.000 1.181 117 A CA 2.127 54.212 52.037 0.081 0.000 0.627 117 A CB -0.517 18.578 19.000 0.159 0.000 0.818 117 A HN 0.618 nan 8.150 nan 0.000 0.445 118 Q N -1.327 118.457 119.800 -0.027 0.000 2.084 118 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 118 Q C 2.139 178.104 176.000 -0.059 0.000 0.978 118 Q CA 1.698 57.472 55.803 -0.049 0.000 0.844 118 Q CB -0.105 28.602 28.738 -0.051 0.000 0.898 118 Q HN 0.748 nan 8.270 nan 0.000 0.426 119 E N 0.360 120.524 120.200 -0.060 0.000 2.086 119 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 119 E C 1.339 177.852 176.600 -0.145 0.000 0.975 119 E CA 1.114 57.465 56.400 -0.083 0.000 0.813 119 E CB 0.353 30.015 29.700 -0.063 0.000 0.768 119 E HN -0.024 nan 8.360 nan 0.000 0.457 120 K N -1.475 118.813 120.400 -0.187 0.000 2.370 120 K HA 0.282 4.602 4.320 -0.000 0.000 0.194 120 K C 0.955 177.261 176.600 -0.489 0.000 1.070 120 K CA 0.721 56.756 56.287 -0.420 0.000 0.998 120 K CB 1.017 33.256 32.500 -0.435 0.000 0.911 120 K HN 0.242 nan 8.250 nan 0.000 0.533 121 G N 2.027 110.716 108.800 -0.185 0.000 2.136 121 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 121 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 121 G C 0.193 175.149 174.900 0.094 0.000 0.989 121 G CA 0.377 45.475 45.100 -0.003 0.000 0.682 121 G HN 0.189 nan 8.290 nan 0.000 0.522 122 V N 0.512 120.467 119.914 0.068 0.000 2.763 122 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 122 V C 0.766 176.922 176.094 0.104 0.000 1.059 122 V CA 0.227 62.615 62.300 0.145 0.000 1.138 122 V CB 0.910 32.864 31.823 0.218 0.000 0.940 122 V HN 0.358 nan 8.190 nan 0.000 0.489 123 L N 6.657 127.876 121.223 -0.007 0.000 2.296 123 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 123 L C -0.414 176.645 176.870 0.315 0.000 1.023 123 L CA -0.738 54.156 54.840 0.090 0.000 0.812 123 L CB 1.616 43.489 42.059 -0.309 0.000 1.223 123 L HN 0.605 nan 8.230 nan 0.000 0.421 124 L N 3.730 125.189 121.223 0.392 0.000 2.319 124 L HA 0.283 4.623 4.340 -0.000 0.000 0.280 124 L C -0.049 177.063 176.870 0.403 0.000 1.099 124 L CA 0.446 55.452 54.840 0.276 0.000 0.828 124 L CB 0.858 42.882 42.059 -0.058 0.000 1.150 124 L HN 0.612 nan 8.230 nan 0.000 0.442 125 E N 4.695 125.098 120.200 0.339 0.000 2.114 125 E HA 0.294 4.643 4.350 -0.000 0.000 0.266 125 E C -1.498 175.153 176.600 0.084 0.000 0.896 125 E CA -0.915 55.642 56.400 0.261 0.000 0.750 125 E CB 1.260 31.172 29.700 0.353 0.000 1.121 125 E HN 0.652 nan 8.360 nan 0.000 0.413 126 L N 5.472 126.714 121.223 0.031 0.000 2.278 126 L HA 0.309 4.649 4.340 -0.000 0.000 0.287 126 L C -0.606 176.250 176.870 -0.025 0.000 1.072 126 L CA -0.238 54.591 54.840 -0.018 0.000 0.819 126 L CB 0.713 42.767 42.059 -0.009 0.000 1.176 126 L HN 0.425 nan 8.230 nan 0.000 0.435 127 N N 5.410 124.091 118.700 -0.032 0.000 2.415 127 N HA 0.169 4.909 4.740 -0.000 0.000 0.246 127 N C -0.174 175.288 175.510 -0.079 0.000 1.078 127 N CA 0.012 53.032 53.050 -0.051 0.000 0.942 127 N CB 0.419 38.881 38.487 -0.042 0.000 1.140 127 N HN 0.761 nan 8.380 nan 0.000 0.501 128 L N 2.050 123.202 121.223 -0.119 0.000 2.872 128 L HA 0.186 4.526 4.340 -0.000 0.000 0.245 128 L C 0.574 177.302 176.870 -0.237 0.000 1.211 128 L CA -0.030 54.695 54.840 -0.191 0.000 1.013 128 L CB -0.061 41.885 42.059 -0.189 0.000 1.326 128 L HN 0.534 nan 8.230 nan 0.000 0.525 129 S N -2.871 112.707 115.700 -0.203 0.000 3.053 129 S HA 0.037 4.507 4.470 -0.000 0.000 0.255 129 S C 0.169 174.659 174.600 -0.183 0.000 0.976 129 S CA -0.552 57.495 58.200 -0.254 0.000 1.159 129 S CB -0.448 62.599 63.200 -0.254 0.000 1.110 129 S HN 0.277 nan 8.310 nan 0.000 0.633 130 C N 5.414 124.636 119.300 -0.130 0.000 2.638 130 C HA 0.418 4.878 4.460 -0.000 0.000 0.410 130 C C -1.288 173.654 174.990 -0.080 0.000 1.404 130 C CA -0.931 58.038 59.018 -0.080 0.000 1.651 130 C CB 0.297 28.005 27.740 -0.053 0.000 2.495 130 C HN 0.494 nan 8.230 nan 0.000 0.606 131 P HA 0.170 nan 4.420 nan 0.000 0.266 131 P C 0.147 177.454 177.300 0.011 0.000 1.381 131 P CA 0.562 63.650 63.100 -0.022 0.000 0.940 131 P CB 0.081 31.785 31.700 0.006 0.000 1.435 132 N N -0.721 117.985 118.700 0.009 0.000 2.171 132 N HA 0.094 4.834 4.740 -0.000 0.000 0.212 132 N C -0.118 175.404 175.510 0.021 0.000 1.184 132 N CA 0.097 53.163 53.050 0.028 0.000 0.888 132 N CB 1.208 39.718 38.487 0.038 0.000 1.038 132 N HN -0.027 nan 8.380 nan 0.000 0.517 133 V N 3.551 123.470 119.914 0.007 0.000 2.406 133 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 133 V C -2.100 173.996 176.094 0.003 0.000 1.043 133 V CA -1.576 60.728 62.300 0.007 0.000 0.915 133 V CB 1.237 33.062 31.823 0.004 0.000 0.988 133 V HN -0.072 nan 8.190 nan 0.000 0.466 134 P HA 0.173 nan 4.420 nan 0.000 0.261 134 P C 0.956 178.252 177.300 -0.007 0.000 1.183 134 P CA 1.235 64.333 63.100 -0.003 0.000 0.761 134 P CB 0.460 32.160 31.700 0.000 0.000 0.785 135 G N 2.004 110.795 108.800 -0.015 0.000 2.159 135 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 135 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 135 G C 0.042 174.936 174.900 -0.010 0.000 0.977 135 G CA -0.188 44.903 45.100 -0.014 0.000 0.652 135 G HN 0.516 nan 8.290 nan 0.000 0.531 136 K N 1.379 121.772 120.400 -0.011 0.000 2.530 136 K HA 0.363 4.683 4.320 -0.000 0.000 0.230 136 K C -2.296 174.288 176.600 -0.027 0.000 1.002 136 K CA -1.465 54.814 56.287 -0.013 0.000 1.014 136 K CB 2.340 34.836 32.500 -0.007 0.000 1.286 136 K HN 0.282 nan 8.250 nan 0.000 0.480 137 P HA 0.094 nan 4.420 nan 0.000 0.272 137 P C -0.540 176.711 177.300 -0.082 0.000 1.230 137 P CA -0.426 62.655 63.100 -0.032 0.000 0.788 137 P CB 0.687 32.378 31.700 -0.015 0.000 0.949 138 Q N 0.353 120.084 119.800 -0.116 0.000 2.247 138 Q HA 0.007 4.347 4.340 -0.000 0.000 0.288 138 Q C 1.347 177.183 176.000 -0.274 0.000 1.079 138 Q CA 0.147 55.790 55.803 -0.267 0.000 0.932 138 Q CB -0.024 28.378 28.738 -0.561 0.000 1.133 138 Q HN 0.150 nan 8.270 nan 0.000 0.377 139 V N 2.523 122.253 119.914 -0.308 0.000 2.332 139 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 139 V C 1.650 177.562 176.094 -0.303 0.000 1.055 139 V CA 2.315 64.389 62.300 -0.377 0.000 1.038 139 V CB -0.673 30.748 31.823 -0.669 0.000 0.651 139 V HN 0.951 nan 8.190 nan 0.000 0.450 140 A N -2.138 120.511 122.820 -0.285 0.000 2.252 140 A HA -0.025 4.295 4.320 -0.000 0.000 0.207 140 A C 1.642 179.189 177.584 -0.062 0.000 1.194 140 A CA 0.421 52.386 52.037 -0.120 0.000 0.809 140 A CB -0.534 18.449 19.000 -0.027 0.000 0.814 140 A HN 0.581 nan 8.150 nan 0.000 0.482 141 Y N -0.358 119.797 120.300 -0.242 0.000 2.466 141 Y HA 0.157 4.707 4.550 -0.000 0.000 0.272 141 Y C 0.335 175.926 175.900 -0.514 0.000 1.169 141 Y CA -0.805 57.080 58.100 -0.359 0.000 1.285 141 Y CB 0.188 38.512 38.460 -0.226 0.000 1.078 141 Y HN 0.314 nan 8.280 nan 0.000 0.523 142 D N -0.581 119.655 120.400 -0.274 0.000 2.454 142 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 142 D C 0.316 176.510 176.300 -0.175 0.000 1.129 142 D CA -0.420 53.438 54.000 -0.237 0.000 0.877 142 D CB 0.190 40.926 40.800 -0.106 0.000 1.082 142 D HN -0.093 nan 8.370 nan 0.000 0.537 143 F N 1.761 121.744 119.950 0.056 0.000 2.234 143 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 143 F C 2.271 178.113 175.800 0.070 0.000 1.087 143 F CA 0.548 58.587 58.000 0.064 0.000 1.340 143 F CB -0.282 38.751 39.000 0.055 0.000 1.031 143 F HN 0.373 nan 8.300 nan 0.000 0.500 144 E N 0.738 121.067 120.200 0.214 0.000 2.072 144 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 144 E C 2.247 178.932 176.600 0.140 0.000 0.985 144 E CA 1.303 57.800 56.400 0.162 0.000 0.801 144 E CB -0.518 29.255 29.700 0.121 0.000 0.750 144 E HN 0.205 nan 8.360 nan 0.000 0.452 145 A N 0.816 123.693 122.820 0.095 0.000 1.877 145 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 145 A C 2.380 180.013 177.584 0.080 0.000 1.186 145 A CA 1.954 54.045 52.037 0.090 0.000 0.620 145 A CB -0.725 18.271 19.000 -0.007 0.000 0.822 145 A HN 0.462 nan 8.150 nan 0.000 0.443 146 M N -0.767 118.846 119.600 0.021 0.000 2.080 146 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 146 M C 2.365 178.732 176.300 0.111 0.000 1.068 146 M CA 2.327 57.642 55.300 0.025 0.000 1.109 146 M CB -0.233 32.441 32.600 0.124 0.000 1.342 146 M HN 0.499 nan 8.290 nan 0.000 0.405 147 R N -0.780 119.836 120.500 0.193 0.000 2.091 147 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 147 R C 1.783 178.204 176.300 0.201 0.000 1.136 147 R CA 2.276 58.532 56.100 0.260 0.000 0.959 147 R CB -0.463 30.016 30.300 0.299 0.000 0.856 147 R HN 0.407 nan 8.270 nan 0.000 0.437 148 T N 0.111 114.779 114.554 0.191 0.000 2.708 148 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 148 T C 1.371 176.148 174.700 0.130 0.000 1.037 148 T CA 1.484 63.681 62.100 0.162 0.000 1.146 148 T CB -0.391 68.574 68.868 0.161 0.000 0.865 148 T HN 0.266 nan 8.240 nan 0.000 0.435 149 Y N 1.335 121.603 120.300 -0.053 0.000 2.165 149 Y HA -0.017 4.533 4.550 -0.000 0.000 0.286 149 Y C 2.220 178.016 175.900 -0.174 0.000 1.155 149 Y CA 0.668 58.707 58.100 -0.102 0.000 1.164 149 Y CB -0.661 37.742 38.460 -0.095 0.000 0.978 149 Y HN 0.158 nan 8.280 nan 0.000 0.513 150 L N -0.759 120.393 121.223 -0.118 0.000 2.093 150 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 150 L C 2.371 178.954 176.870 -0.479 0.000 1.085 150 L CA 1.180 55.733 54.840 -0.478 0.000 0.755 150 L CB -0.597 40.777 42.059 -1.141 0.000 0.904 150 L HN 0.257 nan 8.230 nan 0.000 0.435 151 Q N -0.300 119.376 119.800 -0.207 0.000 2.030 151 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 151 Q C 2.297 178.338 176.000 0.067 0.000 0.986 151 Q CA 1.683 57.586 55.803 0.167 0.000 0.843 151 Q CB -0.122 28.765 28.738 0.248 0.000 0.904 151 Q HN 0.553 nan 8.270 nan 0.000 0.420 152 Q N -0.320 119.473 119.800 -0.011 0.000 2.119 152 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 152 Q C 2.239 178.186 176.000 -0.088 0.000 0.972 152 Q CA 1.215 56.987 55.803 -0.052 0.000 0.847 152 Q CB 0.089 28.762 28.738 -0.108 0.000 0.903 152 Q HN 0.220 nan 8.270 nan 0.000 0.433 153 V N 0.464 120.289 119.914 -0.148 0.000 2.358 153 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 153 V C 2.209 178.204 176.094 -0.166 0.000 1.047 153 V CA 1.739 63.889 62.300 -0.250 0.000 1.035 153 V CB -0.446 31.110 31.823 -0.445 0.000 0.658 153 V HN 0.281 nan 8.190 nan 0.000 0.452 154 S N 0.180 115.877 115.700 -0.005 0.000 2.365 154 S HA -0.232 4.237 4.470 -0.000 0.000 0.225 154 S C 1.888 176.577 174.600 0.149 0.000 1.039 154 S CA 2.009 60.337 58.200 0.214 0.000 1.033 154 S CB -0.459 62.949 63.200 0.346 0.000 0.887 154 S HN 0.436 nan 8.310 nan 0.000 0.447 155 L N 1.519 122.801 121.223 0.098 0.000 2.056 155 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 155 L C 2.284 179.182 176.870 0.046 0.000 1.078 155 L CA 1.879 56.762 54.840 0.072 0.000 0.749 155 L CB -0.943 41.150 42.059 0.057 0.000 0.901 155 L HN 0.248 nan 8.230 nan 0.000 0.433 156 A N -2.166 120.667 122.820 0.022 0.000 1.970 156 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 156 A C 2.116 179.745 177.584 0.076 0.000 1.170 156 A CA 1.412 53.460 52.037 0.018 0.000 0.645 156 A CB -0.729 18.253 19.000 -0.030 0.000 0.816 156 A HN 0.572 nan 8.150 nan 0.000 0.447 157 Y N -0.482 119.766 120.300 -0.087 0.000 2.266 157 Y HA 0.315 4.865 4.550 -0.000 0.000 0.294 157 Y C 1.822 177.721 175.900 -0.002 0.000 1.127 157 Y CA 0.883 58.936 58.100 -0.077 0.000 1.140 157 Y CB -0.275 38.072 38.460 -0.189 0.000 1.071 157 Y HN 0.475 nan 8.280 nan 0.000 0.525 158 G N 0.896 109.731 108.800 0.058 0.000 2.153 158 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 158 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 158 G C -0.287 174.576 174.900 -0.062 0.000 0.994 158 G CA 0.687 45.790 45.100 0.005 0.000 0.698 158 G HN 0.381 nan 8.290 nan 0.000 0.521 159 L N -0.847 120.302 121.223 -0.124 0.000 2.327 159 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 159 L C -2.359 174.663 176.870 0.254 0.000 1.024 159 L CA -2.790 51.978 54.840 -0.120 0.000 0.825 159 L CB 2.235 43.969 42.059 -0.541 0.000 1.386 159 L HN -0.210 nan 8.230 nan 0.000 0.417 160 P HA 0.161 nan 4.420 nan 0.000 0.268 160 P C -1.294 176.312 177.300 0.510 0.000 1.205 160 P CA 0.251 63.531 63.100 0.298 0.000 0.771 160 P CB 0.244 32.072 31.700 0.214 0.000 0.858 161 F N -0.025 120.030 119.950 0.174 0.000 2.789 161 F HA 0.882 5.409 4.527 -0.000 0.000 0.319 161 F C -0.380 175.204 175.800 -0.360 0.000 1.168 161 F CA -1.030 57.007 58.000 0.063 0.000 0.934 161 F CB 0.880 39.892 39.000 0.020 0.000 1.375 161 F HN 0.402 nan 8.300 nan 0.000 0.480 162 G N -0.264 108.098 108.800 -0.731 0.000 2.730 162 G HA2 0.679 4.639 3.960 -0.000 0.000 0.289 162 G HA3 0.679 4.639 3.960 -0.000 0.000 0.289 162 G C -1.851 172.603 174.900 -0.744 0.000 1.341 162 G CA -0.670 43.347 45.100 -1.805 0.000 0.932 162 G HN 1.495 nan 8.290 nan 0.000 0.481 163 V N -1.912 117.618 119.914 -0.639 0.000 2.638 163 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 163 V C -0.734 175.242 176.094 -0.195 0.000 1.052 163 V CA -1.439 60.704 62.300 -0.262 0.000 0.885 163 V CB 1.608 33.314 31.823 -0.195 0.000 0.999 163 V HN 0.679 nan 8.190 nan 0.000 0.424 164 K N 5.600 125.935 120.400 -0.108 0.000 2.262 164 K HA 0.602 4.922 4.320 -0.000 0.000 0.282 164 K C -0.384 176.143 176.600 -0.122 0.000 1.066 164 K CA -0.329 55.908 56.287 -0.084 0.000 0.901 164 K CB 0.826 33.300 32.500 -0.043 0.000 1.089 164 K HN 0.798 nan 8.250 nan 0.000 0.476 165 M N 6.170 125.682 119.600 -0.147 0.000 2.478 165 M HA 0.421 4.901 4.480 -0.000 0.000 0.327 165 M C -2.192 173.995 176.300 -0.188 0.000 1.187 165 M CA -2.720 52.479 55.300 -0.169 0.000 1.022 165 M CB 1.104 33.564 32.600 -0.234 0.000 1.629 165 M HN 0.488 nan 8.290 nan 0.000 0.461 166 P HA 0.353 nan 4.420 nan 0.000 0.278 166 P C -2.768 174.340 177.300 -0.320 0.000 1.258 166 P CA -1.491 61.392 63.100 -0.362 0.000 0.811 166 P CB -0.391 30.853 31.700 -0.760 0.000 1.063 167 P HA 0.151 nan 4.420 nan 0.000 0.271 167 P C -1.018 176.072 177.300 -0.351 0.000 1.216 167 P CA 0.423 63.414 63.100 -0.181 0.000 0.776 167 P CB 0.211 31.825 31.700 -0.145 0.000 0.881 168 Y N 0.939 121.216 120.300 -0.039 0.000 2.534 168 Y HA 0.458 5.008 4.550 -0.000 0.000 0.329 168 Y C 0.893 176.398 175.900 -0.658 0.000 1.154 168 Y CA -0.463 57.579 58.100 -0.096 0.000 1.192 168 Y CB 1.165 39.720 38.460 0.159 0.000 1.275 168 Y HN 0.220 nan 8.280 nan 0.000 0.491 169 F N -0.592 119.395 119.950 0.061 0.000 2.880 169 F HA 0.231 4.758 4.527 -0.000 0.000 0.328 169 F C -0.499 175.172 175.800 -0.217 0.000 1.146 169 F CA -0.367 57.608 58.000 -0.041 0.000 1.135 169 F CB 0.925 39.939 39.000 0.022 0.000 1.151 169 F HN 0.320 nan 8.300 nan 0.000 0.523 170 D N 0.485 120.668 120.400 -0.361 0.000 2.936 170 D HA 0.278 4.918 4.640 -0.000 0.000 0.238 170 D C 0.896 176.828 176.300 -0.613 0.000 1.248 170 D CA -0.277 53.469 54.000 -0.422 0.000 0.903 170 D CB 1.561 41.985 40.800 -0.626 0.000 1.544 170 D HN -0.148 nan 8.370 nan 0.000 0.543 171 I N 2.555 122.917 120.570 -0.347 0.000 2.264 171 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 171 I C 2.348 178.386 176.117 -0.132 0.000 1.111 171 I CA 1.189 62.401 61.300 -0.147 0.000 1.382 171 I CB -1.553 36.448 38.000 0.003 0.000 1.060 171 I HN 0.526 nan 8.210 nan 0.000 0.418 172 A N 0.136 122.850 122.820 -0.178 0.000 1.933 172 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 172 A C 2.177 179.726 177.584 -0.058 0.000 1.175 172 A CA 1.547 53.515 52.037 -0.115 0.000 0.628 172 A CB -1.116 17.820 19.000 -0.107 0.000 0.814 172 A HN 0.540 nan 8.150 nan 0.000 0.444 173 H N -2.310 116.665 119.070 -0.158 0.000 2.357 173 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 173 H C 1.871 176.988 175.328 -0.353 0.000 1.082 173 H CA 1.086 57.037 56.048 -0.162 0.000 1.342 173 H CB -0.165 29.604 29.762 0.011 0.000 1.389 173 H HN 0.505 nan 8.280 nan 0.000 0.511 174 F N 1.594 121.439 119.950 -0.176 0.000 2.091 174 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 174 F C 2.135 177.679 175.800 -0.427 0.000 1.103 174 F CA 1.087 58.850 58.000 -0.395 0.000 1.228 174 F CB -0.712 38.101 39.000 -0.311 0.000 0.984 174 F HN 0.150 nan 8.300 nan 0.000 0.477 175 D N -0.551 119.798 120.400 -0.085 0.000 2.104 175 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 175 D C 2.310 178.479 176.300 -0.219 0.000 0.994 175 D CA 2.042 55.957 54.000 -0.142 0.000 0.830 175 D CB -0.787 39.953 40.800 -0.099 0.000 0.959 175 D HN 0.208 nan 8.370 nan 0.000 0.452 176 T N 0.511 114.874 114.554 -0.319 0.000 2.770 176 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 176 T C 2.006 176.356 174.700 -0.583 0.000 1.039 176 T CA 1.386 63.172 62.100 -0.522 0.000 1.142 176 T CB -0.270 68.104 68.868 -0.823 0.000 0.868 176 T HN 0.180 nan 8.240 nan 0.000 0.435 177 A N 1.490 123.974 122.820 -0.561 0.000 1.902 177 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 177 A C 2.619 180.261 177.584 0.096 0.000 1.181 177 A CA 1.779 53.727 52.037 -0.148 0.000 0.623 177 A CB -1.067 17.940 19.000 0.012 0.000 0.818 177 A HN 0.495 nan 8.150 nan 0.000 0.443 178 A N -0.235 122.576 122.820 -0.015 0.000 1.930 178 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 178 A C 2.468 180.055 177.584 0.006 0.000 1.175 178 A CA 1.890 53.950 52.037 0.038 0.000 0.627 178 A CB -0.903 17.971 19.000 -0.211 0.000 0.815 178 A HN 1.004 nan 8.150 nan 0.000 0.443 179 A N -0.440 122.337 122.820 -0.073 0.000 1.902 179 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 179 A C 2.222 179.794 177.584 -0.021 0.000 1.181 179 A CA 1.759 53.756 52.037 -0.068 0.000 0.623 179 A CB -0.926 18.009 19.000 -0.109 0.000 0.818 179 A HN 0.367 nan 8.150 nan 0.000 0.443 180 V N 0.247 120.167 119.914 0.009 0.000 2.255 180 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 180 V C 2.581 178.833 176.094 0.263 0.000 1.051 180 V CA 2.061 64.444 62.300 0.139 0.000 1.018 180 V CB -0.864 31.073 31.823 0.191 0.000 0.641 180 V HN 0.581 nan 8.190 nan 0.000 0.445 181 L N 0.303 121.663 121.223 0.229 0.000 2.042 181 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 181 L C 2.291 179.270 176.870 0.182 0.000 1.076 181 L CA 1.536 56.519 54.840 0.239 0.000 0.749 181 L CB -0.751 41.410 42.059 0.171 0.000 0.893 181 L HN 0.392 nan 8.230 nan 0.000 0.432 182 N N 0.093 118.839 118.700 0.077 0.000 2.520 182 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 182 N C 1.442 176.905 175.510 -0.079 0.000 1.068 182 N CA 0.727 53.777 53.050 0.000 0.000 0.911 182 N CB -0.047 38.425 38.487 -0.025 0.000 0.961 182 N HN 0.477 nan 8.380 nan 0.000 0.446 183 E N -0.768 119.332 120.200 -0.167 0.000 2.418 183 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 183 E C -0.509 175.656 176.600 -0.725 0.000 1.026 183 E CA 0.453 56.556 56.400 -0.496 0.000 0.862 183 E CB 0.073 29.331 29.700 -0.737 0.000 0.799 183 E HN 0.233 nan 8.360 nan 0.000 0.518 184 F N 0.854 120.799 119.950 -0.008 0.000 2.434 184 F HA 0.237 4.764 4.527 0.000 0.000 0.367 184 F C -1.673 174.095 175.800 -0.053 0.000 1.093 184 F CA -2.617 55.378 58.000 -0.009 0.000 1.085 184 F CB 1.486 40.489 39.000 0.005 0.000 1.322 184 F HN -0.139 nan 8.300 nan 0.000 0.452 185 P HA -0.111 nan 4.420 nan 0.000 0.223 185 P C 1.462 178.775 177.300 0.022 0.000 1.151 185 P CA 1.171 64.290 63.100 0.031 0.000 0.787 185 P CB 0.519 32.234 31.700 0.025 0.000 0.788 186 L N -0.815 120.444 121.223 0.059 0.000 2.376 186 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 186 L C 0.871 177.552 176.870 -0.314 0.000 1.133 186 L CA 0.335 55.189 54.840 0.023 0.000 0.816 186 L CB -0.401 41.815 42.059 0.263 0.000 0.933 186 L HN -0.232 nan 8.230 nan 0.000 0.449 187 V N 1.759 121.412 119.914 -0.435 0.000 2.381 187 V HA 0.011 4.131 4.120 -0.000 0.000 0.257 187 V C 1.039 176.928 176.094 -0.341 0.000 1.057 187 V CA 0.170 62.067 62.300 -0.672 0.000 1.013 187 V CB 0.529 32.043 31.823 -0.514 0.000 1.069 187 V HN 0.245 nan 8.190 nan 0.000 0.484 188 K N 4.282 124.506 120.400 -0.294 0.000 2.352 188 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 188 K C 0.117 176.723 176.600 0.011 0.000 1.038 188 K CA 0.586 56.840 56.287 -0.055 0.000 1.023 188 K CB 0.419 32.980 32.500 0.102 0.000 0.840 188 K HN 0.676 nan 8.250 nan 0.000 0.519 189 F N -2.092 117.708 119.950 -0.251 0.000 2.613 189 F HA 0.618 5.145 4.527 -0.000 0.000 0.310 189 F C -0.958 174.608 175.800 -0.390 0.000 1.085 189 F CA -1.574 56.184 58.000 -0.403 0.000 0.945 189 F CB 1.294 39.800 39.000 -0.824 0.000 1.298 189 F HN -0.329 nan 8.300 nan 0.000 0.455 190 V N 1.751 121.538 119.914 -0.212 0.000 2.540 190 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 190 V C -0.956 175.068 176.094 -0.116 0.000 1.035 190 V CA -0.151 62.009 62.300 -0.233 0.000 0.873 190 V CB 2.114 33.805 31.823 -0.220 0.000 0.992 190 V HN 1.013 nan 8.190 nan 0.000 0.428 191 T N 6.145 120.648 114.554 -0.084 0.000 2.756 191 T HA 0.429 4.778 4.350 -0.000 0.000 0.290 191 T C -0.571 174.103 174.700 -0.042 0.000 0.985 191 T CA -0.184 61.932 62.100 0.026 0.000 0.955 191 T CB 0.409 69.337 68.868 0.099 0.000 0.930 191 T HN 0.766 nan 8.240 nan 0.000 0.451 192 C N 4.561 123.863 119.300 0.002 0.000 2.322 192 C HA 0.815 5.275 4.460 -0.000 0.000 0.324 192 C C 0.267 175.306 174.990 0.083 0.000 1.249 192 C CA -0.909 58.108 59.018 -0.001 0.000 1.453 192 C CB -0.540 27.209 27.740 0.015 0.000 2.145 192 C HN 0.835 nan 8.230 nan 0.000 0.466 193 V N 1.674 121.633 119.914 0.074 0.000 3.130 193 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 193 V C -0.401 175.705 176.094 0.020 0.000 1.158 193 V CA -0.637 61.680 62.300 0.028 0.000 1.029 193 V CB 1.609 33.461 31.823 0.049 0.000 1.057 193 V HN 0.733 nan 8.190 nan 0.000 0.436 194 N N 1.266 119.956 118.700 -0.017 0.000 2.263 194 N HA 0.196 4.936 4.740 -0.000 0.000 0.239 194 N C 0.484 176.013 175.510 0.032 0.000 1.317 194 N CA 0.631 53.674 53.050 -0.011 0.000 0.909 194 N CB 1.203 39.654 38.487 -0.060 0.000 1.171 194 N HN 1.171 nan 8.380 nan 0.000 0.492 195 S N -0.700 115.027 115.700 0.044 0.000 2.573 195 S HA 0.094 4.564 4.470 -0.000 0.000 0.277 195 S C 0.254 174.916 174.600 0.104 0.000 1.346 195 S CA -0.813 57.438 58.200 0.084 0.000 1.034 195 S CB 0.440 63.690 63.200 0.083 0.000 0.879 195 S HN 0.268 nan 8.310 nan 0.000 0.528 196 V N 3.049 123.050 119.914 0.145 0.000 2.415 196 V HA 0.382 4.502 4.120 -0.000 0.000 0.267 196 V C 1.380 177.559 176.094 0.142 0.000 1.042 196 V CA 0.111 62.531 62.300 0.200 0.000 1.000 196 V CB -0.279 31.686 31.823 0.236 0.000 1.015 196 V HN 1.067 nan 8.190 nan 0.000 0.478 197 G N 4.045 112.942 108.800 0.161 0.000 2.491 197 G HA2 0.191 4.151 3.960 -0.000 0.000 0.242 197 G HA3 0.191 4.151 3.960 -0.000 0.000 0.242 197 G C 0.470 175.437 174.900 0.113 0.000 1.266 197 G CA -0.268 44.906 45.100 0.124 0.000 0.844 197 G HN 0.875 nan 8.290 nan 0.000 0.571 198 N N -0.432 118.342 118.700 0.123 0.000 2.740 198 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 198 N C 0.882 176.483 175.510 0.153 0.000 1.062 198 N CA 1.042 54.216 53.050 0.205 0.000 0.704 198 N CB -1.076 37.545 38.487 0.223 0.000 0.968 198 N HN 0.938 nan 8.380 nan 0.000 0.547 199 G N -0.231 108.574 108.800 0.008 0.000 2.616 199 G HA2 0.523 4.483 3.960 -0.000 0.000 0.268 199 G HA3 0.523 4.483 3.960 -0.000 0.000 0.268 199 G C -0.163 174.562 174.900 -0.292 0.000 1.213 199 G CA -0.375 44.643 45.100 -0.136 0.000 0.926 199 G HN 0.238 nan 8.290 nan 0.000 0.523 200 L N 0.476 121.464 121.223 -0.391 0.000 2.482 200 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 200 L C -0.741 175.914 176.870 -0.357 0.000 0.967 200 L CA -0.555 53.980 54.840 -0.508 0.000 0.851 200 L CB 2.141 43.716 42.059 -0.807 0.000 1.242 200 L HN 0.309 nan 8.230 nan 0.000 0.404 201 V N 6.304 126.041 119.914 -0.295 0.000 2.427 201 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 201 V C 0.066 176.022 176.094 -0.229 0.000 1.034 201 V CA -0.321 61.802 62.300 -0.294 0.000 0.893 201 V CB 1.633 33.251 31.823 -0.341 0.000 0.982 201 V HN 0.612 nan 8.190 nan 0.000 0.452 202 I N 3.154 123.593 120.570 -0.219 0.000 2.509 202 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 202 I C -0.717 175.320 176.117 -0.134 0.000 1.020 202 I CA -0.582 60.630 61.300 -0.147 0.000 1.088 202 I CB 2.208 40.133 38.000 -0.125 0.000 1.267 202 I HN 0.564 nan 8.210 nan 0.000 0.430 203 D N 4.112 124.467 120.400 -0.074 0.000 2.313 203 D HA 0.414 5.054 4.640 -0.000 0.000 0.239 203 D C 0.871 177.152 176.300 -0.033 0.000 1.142 203 D CA -0.127 53.849 54.000 -0.041 0.000 0.847 203 D CB 1.835 42.643 40.800 0.013 0.000 1.082 203 D HN 0.623 nan 8.370 nan 0.000 0.480 204 A N 4.266 127.064 122.820 -0.035 0.000 1.933 204 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 204 A C 1.925 179.502 177.584 -0.013 0.000 1.175 204 A CA 1.094 53.115 52.037 -0.027 0.000 0.628 204 A CB -0.347 18.637 19.000 -0.027 0.000 0.814 204 A HN 0.630 nan 8.150 nan 0.000 0.444 205 E N 0.357 120.555 120.200 -0.004 0.000 2.047 205 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 205 E C 2.450 179.051 176.600 0.002 0.000 0.987 205 E CA 1.677 58.078 56.400 0.002 0.000 0.799 205 E CB -0.625 29.080 29.700 0.009 0.000 0.752 205 E HN 0.742 nan 8.360 nan 0.000 0.449 206 S N -0.050 115.653 115.700 0.005 0.000 2.527 206 S HA -0.027 4.442 4.470 -0.000 0.000 0.222 206 S C 0.492 175.092 174.600 -0.000 0.000 0.985 206 S CA 0.474 58.677 58.200 0.006 0.000 0.921 206 S CB -0.152 63.056 63.200 0.012 0.000 0.772 206 S HN 0.262 nan 8.310 nan 0.000 0.529 207 E N 0.247 120.443 120.200 -0.007 0.000 2.586 207 E HA -0.143 4.207 4.350 -0.000 0.000 0.259 207 E C -0.781 175.811 176.600 -0.013 0.000 1.107 207 E CA 0.615 57.007 56.400 -0.013 0.000 0.754 207 E CB -2.091 27.604 29.700 -0.009 0.000 1.335 207 E HN 0.557 nan 8.360 nan 0.000 0.411 208 S N -0.319 115.374 115.700 -0.012 0.000 2.568 208 S HA 0.549 5.019 4.470 -0.000 0.000 0.293 208 S C 0.243 174.832 174.600 -0.018 0.000 1.089 208 S CA -0.512 57.684 58.200 -0.008 0.000 0.945 208 S CB 2.267 65.470 63.200 0.005 0.000 1.077 208 S HN 0.378 nan 8.310 nan 0.000 0.485 209 V N 1.073 120.974 119.914 -0.022 0.000 3.287 209 V HA 0.267 4.387 4.120 -0.000 0.000 0.306 209 V C 1.184 177.278 176.094 0.000 0.000 1.103 209 V CA 0.270 62.549 62.300 -0.035 0.000 1.159 209 V CB 0.241 32.043 31.823 -0.035 0.000 1.036 209 V HN 0.923 nan 8.190 nan 0.000 0.487 210 V N 1.120 121.042 119.914 0.013 0.000 3.661 210 V HA 0.405 4.525 4.120 -0.000 0.000 0.271 210 V C 0.724 176.853 176.094 0.058 0.000 1.315 210 V CA 0.779 63.120 62.300 0.068 0.000 1.072 210 V CB -0.876 31.056 31.823 0.181 0.000 0.830 210 V HN 0.909 nan 8.190 nan 0.000 0.443 211 I N -2.490 118.104 120.570 0.040 0.000 2.693 211 I HA 0.572 4.742 4.170 -0.000 0.000 0.303 211 I C 0.983 177.127 176.117 0.045 0.000 1.025 211 I CA -0.910 60.417 61.300 0.044 0.000 1.086 211 I CB 2.227 40.256 38.000 0.048 0.000 1.268 211 I HN -0.072 nan 8.210 nan 0.000 0.440 212 K N 2.362 122.791 120.400 0.048 0.000 2.098 212 K HA 0.268 4.588 4.320 -0.000 0.000 0.203 212 K C -1.564 175.070 176.600 0.056 0.000 1.051 212 K CA 0.249 56.565 56.287 0.047 0.000 0.957 212 K CB -0.788 31.736 32.500 0.040 0.000 0.738 212 K HN 0.542 nan 8.250 nan 0.000 0.447 213 P HA 0.028 nan 4.420 nan 0.000 0.269 213 P C -1.148 176.205 177.300 0.088 0.000 1.215 213 P CA 0.351 63.489 63.100 0.063 0.000 0.780 213 P CB 0.538 32.274 31.700 0.061 0.000 0.898 214 K N 1.483 121.929 120.400 0.076 0.000 3.071 214 K HA -0.278 4.042 4.320 -0.000 0.000 0.262 214 K C -0.096 176.609 176.600 0.175 0.000 0.977 214 K CA 0.638 56.977 56.287 0.087 0.000 0.721 214 K CB -1.776 30.777 32.500 0.087 0.000 1.293 214 K HN 0.526 nan 8.250 nan 0.000 0.475 215 Q N -2.698 117.189 119.800 0.145 0.000 2.461 215 Q HA -0.311 4.029 4.340 -0.000 0.000 0.264 215 Q C 0.851 177.004 176.000 0.254 0.000 1.085 215 Q CA 0.979 56.896 55.803 0.189 0.000 1.006 215 Q CB -1.657 27.193 28.738 0.188 0.000 1.437 215 Q HN 0.959 nan 8.270 nan 0.000 0.514 216 G N -1.623 107.284 108.800 0.177 0.000 2.194 216 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.236 216 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.236 216 G C -0.169 174.725 174.900 -0.010 0.000 0.987 216 G CA -0.092 45.038 45.100 0.051 0.000 0.635 216 G HN 0.267 nan 8.290 nan 0.000 0.520 217 F N 1.727 121.673 119.950 -0.007 0.000 2.438 217 F HA 0.580 5.107 4.527 -0.000 0.000 0.356 217 F C 1.101 176.901 175.800 0.000 0.000 1.099 217 F CA 0.726 58.720 58.000 -0.011 0.000 1.185 217 F CB 1.584 40.576 39.000 -0.012 0.000 1.115 217 F HN 0.360 nan 8.300 nan 0.000 0.526 218 G N 1.225 110.087 108.800 0.104 0.000 2.660 218 G HA2 0.517 4.477 3.960 -0.000 0.000 0.290 218 G HA3 0.517 4.477 3.960 -0.000 0.000 0.290 218 G C -0.895 174.042 174.900 0.062 0.000 1.432 218 G CA -0.685 44.466 45.100 0.085 0.000 0.807 218 G HN 0.822 nan 8.290 nan 0.000 0.485 219 G N -0.709 108.134 108.800 0.072 0.000 2.403 219 G HA2 0.506 4.466 3.960 -0.000 0.000 0.259 219 G HA3 0.506 4.466 3.960 -0.000 0.000 0.259 219 G C -0.051 174.893 174.900 0.073 0.000 1.244 219 G CA -0.340 44.804 45.100 0.073 0.000 0.849 219 G HN 0.573 nan 8.290 nan 0.000 0.532 220 L N 1.766 123.030 121.223 0.069 0.000 2.307 220 L HA 0.701 5.041 4.340 -0.000 0.000 0.282 220 L C 0.894 177.858 176.870 0.157 0.000 1.051 220 L CA -0.535 54.353 54.840 0.081 0.000 0.804 220 L CB 1.670 43.727 42.059 -0.004 0.000 1.197 220 L HN 0.653 nan 8.230 nan 0.000 0.431 221 G N 0.231 109.160 108.800 0.215 0.000 2.730 221 G HA2 0.739 4.699 3.960 -0.000 0.000 0.289 221 G HA3 0.739 4.699 3.960 -0.000 0.000 0.289 221 G C -0.359 174.728 174.900 0.311 0.000 1.341 221 G CA -0.187 45.051 45.100 0.229 0.000 0.932 221 G HN 0.962 nan 8.290 nan 0.000 0.481 222 G N -0.386 108.582 108.800 0.279 0.000 2.482 222 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.214 222 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.214 222 G C 0.960 176.097 174.900 0.396 0.000 1.271 222 G CA 0.374 45.712 45.100 0.397 0.000 0.944 222 G HN 0.794 nan 8.290 nan 0.000 0.568 223 K N -0.558 119.996 120.400 0.257 0.000 2.152 223 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 223 K C 2.154 178.776 176.600 0.038 0.000 1.048 223 K CA 1.997 58.291 56.287 0.012 0.000 0.933 223 K CB -0.212 32.118 32.500 -0.283 0.000 0.721 223 K HN 0.464 nan 8.250 nan 0.000 0.447 224 Y N 1.117 121.486 120.300 0.115 0.000 2.241 224 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 224 Y C 2.071 178.044 175.900 0.120 0.000 1.166 224 Y CA 1.278 59.435 58.100 0.096 0.000 1.203 224 Y CB -0.421 38.093 38.460 0.090 0.000 0.977 224 Y HN 0.186 nan 8.280 nan 0.000 0.529 225 I N -3.518 117.236 120.570 0.307 0.000 4.082 225 I HA 0.146 4.316 4.170 -0.000 0.000 0.337 225 I C 1.638 177.884 176.117 0.216 0.000 1.352 225 I CA 0.118 61.574 61.300 0.260 0.000 1.097 225 I CB -0.049 38.102 38.000 0.253 0.000 1.048 225 I HN 0.027 nan 8.210 nan 0.000 0.393 226 L N 3.074 124.415 121.223 0.198 0.000 1.989 226 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 226 L C -0.594 176.337 176.870 0.102 0.000 1.071 226 L CA 2.583 57.523 54.840 0.167 0.000 0.749 226 L CB -1.588 40.567 42.059 0.160 0.000 0.890 226 L HN 0.155 nan 8.230 nan 0.000 0.431 227 P HA -0.091 nan 4.420 nan 0.000 0.218 227 P C 1.568 178.928 177.300 0.101 0.000 1.149 227 P CA 1.633 64.782 63.100 0.082 0.000 0.817 227 P CB -0.144 31.614 31.700 0.096 0.000 0.785 228 T N -0.593 114.049 114.554 0.147 0.000 2.708 228 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 228 T C 1.898 176.663 174.700 0.107 0.000 1.037 228 T CA 1.655 63.846 62.100 0.151 0.000 1.146 228 T CB -0.909 68.095 68.868 0.227 0.000 0.865 228 T HN 0.037 nan 8.240 nan 0.000 0.435 229 A N 1.352 124.244 122.820 0.120 0.000 1.877 229 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 229 A C 2.313 179.916 177.584 0.033 0.000 1.186 229 A CA 1.225 53.341 52.037 0.131 0.000 0.620 229 A CB -0.915 18.230 19.000 0.243 0.000 0.822 229 A HN 0.471 nan 8.150 nan 0.000 0.443 230 L N -0.745 120.420 121.223 -0.096 0.000 2.042 230 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 230 L C 3.117 179.946 176.870 -0.069 0.000 1.076 230 L CA 1.145 55.877 54.840 -0.180 0.000 0.749 230 L CB -0.676 41.276 42.059 -0.178 0.000 0.893 230 L HN 0.463 nan 8.230 nan 0.000 0.432 231 A N 0.156 122.973 122.820 -0.004 0.000 1.883 231 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 231 A C 2.122 179.661 177.584 -0.075 0.000 1.186 231 A CA 1.977 54.017 52.037 0.005 0.000 0.624 231 A CB -0.655 18.418 19.000 0.122 0.000 0.822 231 A HN 0.476 nan 8.150 nan 0.000 0.444 232 N N -0.051 118.673 118.700 0.039 0.000 2.142 232 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 232 N C 1.814 177.423 175.510 0.165 0.000 1.023 232 N CA 1.575 54.698 53.050 0.123 0.000 0.852 232 N CB -0.264 38.379 38.487 0.261 0.000 0.998 232 N HN 0.263 nan 8.380 nan 0.000 0.424 233 V N 1.972 121.952 119.914 0.111 0.000 2.282 233 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 233 V C 2.133 178.285 176.094 0.097 0.000 1.057 233 V CA 1.788 64.161 62.300 0.122 0.000 1.032 233 V CB -0.685 31.193 31.823 0.091 0.000 0.645 233 V HN 0.350 nan 8.190 nan 0.000 0.447 234 N N 0.035 118.732 118.700 -0.005 0.000 2.188 234 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 234 N C 1.722 177.204 175.510 -0.047 0.000 1.018 234 N CA 1.425 54.468 53.050 -0.013 0.000 0.858 234 N CB -0.309 38.139 38.487 -0.064 0.000 0.989 234 N HN 0.415 nan 8.380 nan 0.000 0.426 235 A N -0.487 122.181 122.820 -0.253 0.000 1.908 235 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 235 A C 1.915 179.246 177.584 -0.421 0.000 1.181 235 A CA 1.188 52.895 52.037 -0.549 0.000 0.627 235 A CB -1.012 17.113 19.000 -1.457 0.000 0.818 235 A HN 0.387 nan 8.150 nan 0.000 0.445 236 F N -2.484 117.371 119.950 -0.159 0.000 2.293 236 F HA -0.019 4.508 4.527 -0.000 0.000 0.297 236 F C 2.132 177.930 175.800 -0.003 0.000 1.089 236 F CA 1.165 59.133 58.000 -0.053 0.000 1.377 236 F CB -0.544 38.456 39.000 -0.000 0.000 1.051 236 F HN 0.389 nan 8.300 nan 0.000 0.511 237 Y N 1.242 121.582 120.300 0.066 0.000 2.165 237 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 237 Y C 2.409 178.294 175.900 -0.026 0.000 1.155 237 Y CA 1.627 59.739 58.100 0.019 0.000 1.164 237 Y CB -0.300 38.158 38.460 -0.003 0.000 0.978 237 Y HN -0.119 nan 8.280 nan 0.000 0.513 238 R N -0.516 119.981 120.500 -0.006 0.000 2.115 238 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 238 R C 2.142 178.353 176.300 -0.147 0.000 1.100 238 R CA 1.394 57.437 56.100 -0.094 0.000 0.980 238 R CB -0.109 30.162 30.300 -0.049 0.000 0.875 238 R HN 0.315 nan 8.270 nan 0.000 0.445 239 R N -1.047 119.360 120.500 -0.154 0.000 2.265 239 R HA 0.159 4.499 4.340 -0.000 0.000 0.194 239 R C 0.197 176.434 176.300 -0.105 0.000 0.931 239 R CA 0.173 56.182 56.100 -0.152 0.000 1.032 239 R CB 0.701 30.861 30.300 -0.232 0.000 0.980 239 R HN 0.056 nan 8.270 nan 0.000 0.497 240 C N 2.134 121.384 119.300 -0.082 0.000 2.955 240 C HA 0.283 4.743 4.460 -0.000 0.000 0.262 240 C C -1.404 173.519 174.990 -0.112 0.000 1.279 240 C CA -1.336 57.654 59.018 -0.047 0.000 1.615 240 C CB 0.914 28.683 27.740 0.049 0.000 1.755 240 C HN 0.266 nan 8.230 nan 0.000 0.452 241 P HA -0.066 nan 4.420 nan 0.000 0.223 241 P C 0.480 177.703 177.300 -0.127 0.000 1.151 241 P CA 1.508 64.492 63.100 -0.194 0.000 0.787 241 P CB 0.322 31.927 31.700 -0.160 0.000 0.788 242 D N -0.347 120.007 120.400 -0.077 0.000 2.342 242 D HA 0.122 4.761 4.640 -0.000 0.000 0.221 242 D C 0.564 176.851 176.300 -0.022 0.000 1.101 242 D CA 0.361 54.336 54.000 -0.043 0.000 0.837 242 D CB 0.522 41.302 40.800 -0.034 0.000 0.938 242 D HN 0.326 nan 8.370 nan 0.000 0.508 243 K N 0.164 120.550 120.400 -0.023 0.000 2.350 243 K HA 0.548 4.868 4.320 -0.000 0.000 0.241 243 K C -0.194 176.428 176.600 0.037 0.000 0.994 243 K CA -0.831 55.458 56.287 0.003 0.000 0.839 243 K CB 2.400 34.894 32.500 -0.010 0.000 1.244 243 K HN -0.176 nan 8.250 nan 0.000 0.443 244 L N 1.226 122.493 121.223 0.074 0.000 2.379 244 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 244 L C -0.443 176.496 176.870 0.115 0.000 1.084 244 L CA -1.100 53.820 54.840 0.133 0.000 0.802 244 L CB 1.317 43.492 42.059 0.193 0.000 1.175 244 L HN 0.205 nan 8.230 nan 0.000 0.448 245 V N 2.266 122.308 119.914 0.213 0.000 2.495 245 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 245 V C -0.336 175.977 176.094 0.365 0.000 1.031 245 V CA -0.389 62.035 62.300 0.206 0.000 0.871 245 V CB 1.629 33.599 31.823 0.245 0.000 0.988 245 V HN 0.434 nan 8.190 nan 0.000 0.432 246 F N 2.192 122.155 119.950 0.022 0.000 2.420 246 F HA 0.657 5.184 4.527 -0.000 0.000 0.342 246 F C 0.987 176.760 175.800 -0.045 0.000 1.113 246 F CA -0.882 57.071 58.000 -0.077 0.000 1.059 246 F CB 2.025 40.938 39.000 -0.146 0.000 1.128 246 F HN 0.609 nan 8.300 nan 0.000 0.475 247 G N 1.554 110.408 108.800 0.091 0.000 2.367 247 G HA2 0.451 4.411 3.960 -0.000 0.000 0.314 247 G HA3 0.451 4.411 3.960 -0.000 0.000 0.314 247 G C -1.749 173.057 174.900 -0.158 0.000 1.130 247 G CA -0.347 44.795 45.100 0.070 0.000 0.864 247 G HN 0.798 nan 8.290 nan 0.000 0.486 248 C N 1.209 120.470 119.300 -0.066 0.000 2.642 248 C HA 0.920 5.380 4.460 -0.000 0.000 0.344 248 C C 0.011 175.034 174.990 0.055 0.000 1.110 248 C CA 0.655 59.622 59.018 -0.085 0.000 1.298 248 C CB 0.433 28.165 27.740 -0.013 0.000 1.827 248 C HN 1.898 nan 8.230 nan 0.000 0.467 249 G N 3.436 112.266 108.800 0.050 0.000 2.677 249 G HA2 0.494 4.454 3.960 -0.000 0.000 0.321 249 G HA3 0.494 4.454 3.960 -0.000 0.000 0.321 249 G C 0.494 175.557 174.900 0.272 0.000 1.449 249 G CA 0.494 45.701 45.100 0.179 0.000 1.064 249 G HN 2.475 nan 8.290 nan 0.000 0.627 250 G N -0.601 108.330 108.800 0.217 0.000 2.143 250 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.248 250 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.248 250 G C 0.532 175.632 174.900 0.333 0.000 0.991 250 G CA 0.625 45.912 45.100 0.312 0.000 0.689 250 G HN 1.824 nan 8.290 nan 0.000 0.522 251 V N 0.514 120.515 119.914 0.146 0.000 2.405 251 V HA 0.444 4.564 4.120 -0.000 0.000 0.264 251 V C 0.860 176.946 176.094 -0.013 0.000 1.048 251 V CA 0.243 62.617 62.300 0.122 0.000 0.966 251 V CB 0.551 32.395 31.823 0.035 0.000 1.015 251 V HN 0.331 nan 8.190 nan 0.000 0.477 252 Y N 2.204 122.520 120.300 0.027 0.000 2.432 252 Y HA 0.256 4.806 4.550 -0.000 0.000 0.252 252 Y C 1.220 177.098 175.900 -0.036 0.000 1.097 252 Y CA 0.174 58.261 58.100 -0.021 0.000 1.250 252 Y CB 0.944 39.397 38.460 -0.011 0.000 1.245 252 Y HN 0.712 nan 8.280 nan 0.000 0.522 253 S N -1.982 113.810 115.700 0.153 0.000 2.638 253 S HA 0.549 5.019 4.470 -0.000 0.000 0.274 253 S C 1.049 175.717 174.600 0.114 0.000 1.157 253 S CA -0.299 57.955 58.200 0.090 0.000 0.826 253 S CB 1.115 64.372 63.200 0.095 0.000 1.139 253 S HN 0.132 nan 8.310 nan 0.000 0.474 254 G N 0.193 109.050 108.800 0.095 0.000 2.432 254 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 254 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 254 G C 1.004 176.041 174.900 0.228 0.000 1.135 254 G CA 1.046 46.254 45.100 0.179 0.000 0.767 254 G HN 0.875 nan 8.290 nan 0.000 0.550 255 E N 0.378 120.673 120.200 0.159 0.000 2.077 255 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 255 E C 1.852 178.615 176.600 0.271 0.000 0.989 255 E CA 1.253 57.762 56.400 0.182 0.000 0.800 255 E CB 0.034 29.793 29.700 0.098 0.000 0.746 255 E HN 0.303 nan 8.360 nan 0.000 0.452 256 D N 0.132 120.677 120.400 0.241 0.000 2.117 256 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 256 D C 1.806 178.317 176.300 0.351 0.000 0.982 256 D CA 1.240 55.404 54.000 0.274 0.000 0.828 256 D CB -0.329 40.635 40.800 0.273 0.000 0.967 256 D HN 0.280 nan 8.370 nan 0.000 0.464 257 A N 0.581 123.615 122.820 0.356 0.000 1.933 257 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 257 A C 2.077 179.870 177.584 0.348 0.000 1.175 257 A CA 0.913 53.175 52.037 0.374 0.000 0.628 257 A CB -0.983 18.340 19.000 0.538 0.000 0.814 257 A HN 0.228 nan 8.150 nan 0.000 0.444 258 F N 0.795 120.877 119.950 0.222 0.000 2.095 258 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 258 F C 1.904 177.814 175.800 0.184 0.000 1.104 258 F CA 1.801 59.922 58.000 0.202 0.000 1.232 258 F CB -0.295 38.753 39.000 0.079 0.000 0.987 258 F HN 0.152 nan 8.300 nan 0.000 0.475 259 L N -0.735 120.574 121.223 0.143 0.000 2.046 259 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 259 L C 2.679 179.499 176.870 -0.082 0.000 1.077 259 L CA 1.487 56.317 54.840 -0.017 0.000 0.747 259 L CB -1.179 40.914 42.059 0.056 0.000 0.896 259 L HN 0.235 nan 8.230 nan 0.000 0.432 260 H N -0.003 119.063 119.070 -0.008 0.000 2.352 260 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 260 H C 2.412 177.665 175.328 -0.125 0.000 1.097 260 H CA 1.921 57.946 56.048 -0.039 0.000 1.311 260 H CB 0.077 29.839 29.762 -0.000 0.000 1.377 260 H HN 0.346 nan 8.280 nan 0.000 0.504 261 I N 0.490 121.050 120.570 -0.017 0.000 2.252 261 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 261 I C 2.559 178.504 176.117 -0.285 0.000 1.102 261 I CA 0.618 61.810 61.300 -0.179 0.000 1.385 261 I CB -0.238 37.653 38.000 -0.181 0.000 1.064 261 I HN 0.120 nan 8.210 nan 0.000 0.414 262 L N 0.667 121.735 121.223 -0.257 0.000 2.081 262 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 262 L C 2.688 179.391 176.870 -0.278 0.000 1.080 262 L CA 1.409 56.088 54.840 -0.269 0.000 0.754 262 L CB -0.599 41.261 42.059 -0.332 0.000 0.893 262 L HN 0.286 nan 8.230 nan 0.000 0.433 263 A N -1.106 121.559 122.820 -0.259 0.000 2.119 263 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 263 A C 1.745 179.080 177.584 -0.417 0.000 1.153 263 A CA 1.230 53.116 52.037 -0.252 0.000 0.692 263 A CB -0.195 18.692 19.000 -0.189 0.000 0.799 263 A HN 0.550 nan 8.150 nan 0.000 0.458 264 G N -2.815 105.659 108.800 -0.542 0.000 2.273 264 G HA2 0.257 4.217 3.960 -0.000 0.000 0.162 264 G HA3 0.257 4.217 3.960 -0.000 0.000 0.162 264 G C 0.311 174.999 174.900 -0.353 0.000 1.006 264 G CA -0.023 44.511 45.100 -0.943 0.000 0.704 264 G HN 1.337 nan 8.290 nan 0.000 0.487 265 A N 0.679 123.394 122.820 -0.175 0.000 2.520 265 A HA 0.704 5.024 4.320 -0.000 0.000 0.245 265 A C 1.408 178.918 177.584 -0.122 0.000 1.072 265 A CA 1.345 53.352 52.037 -0.051 0.000 0.761 265 A CB 0.558 19.561 19.000 0.004 0.000 1.004 265 A HN 0.726 nan 8.150 nan 0.000 0.499 266 S N 1.598 117.269 115.700 -0.050 0.000 2.371 266 S HA 0.134 4.604 4.470 -0.000 0.000 0.219 266 S C 0.882 175.241 174.600 -0.402 0.000 1.040 266 S CA 0.565 58.674 58.200 -0.152 0.000 0.958 266 S CB -0.141 63.072 63.200 0.023 0.000 0.860 266 S HN 0.735 nan 8.310 nan 0.000 0.487 267 M N 1.581 120.792 119.600 -0.647 0.000 2.528 267 M HA 0.506 4.986 4.480 -0.000 0.000 0.318 267 M C -0.913 175.056 176.300 -0.551 0.000 1.195 267 M CA -0.460 54.311 55.300 -0.881 0.000 1.000 267 M CB 1.444 33.054 32.600 -1.649 0.000 1.615 267 M HN -0.111 nan 8.290 nan 0.000 0.469 268 V N 2.249 121.882 119.914 -0.469 0.000 2.483 268 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 268 V C -0.444 175.567 176.094 -0.139 0.000 1.027 268 V CA -0.797 61.330 62.300 -0.290 0.000 0.855 268 V CB 1.905 33.584 31.823 -0.240 0.000 0.995 268 V HN 0.786 nan 8.190 nan 0.000 0.424 269 Q N 2.897 122.611 119.800 -0.143 0.000 2.226 269 Q HA 0.773 5.113 4.340 -0.000 0.000 0.256 269 Q C -1.242 174.746 176.000 -0.021 0.000 0.962 269 Q CA -0.814 54.958 55.803 -0.052 0.000 0.887 269 Q CB 2.916 31.606 28.738 -0.080 0.000 1.282 269 Q HN 0.547 nan 8.270 nan 0.000 0.449 270 V N 1.335 121.269 119.914 0.033 0.000 2.443 270 V HA 0.449 4.569 4.120 -0.000 0.000 0.293 270 V C 0.275 176.329 176.094 -0.066 0.000 1.021 270 V CA -0.329 61.941 62.300 -0.049 0.000 0.848 270 V CB 1.153 32.908 31.823 -0.112 0.000 0.998 270 V HN 1.038 nan 8.190 nan 0.000 0.424 271 G N 2.496 111.240 108.800 -0.094 0.000 2.529 271 G HA2 0.079 4.039 3.960 -0.000 0.000 0.220 271 G HA3 0.079 4.039 3.960 -0.000 0.000 0.220 271 G C 1.241 176.082 174.900 -0.099 0.000 1.976 271 G CA 1.033 46.094 45.100 -0.066 0.000 0.789 271 G HN 0.505 nan 8.290 nan 0.000 0.695 272 T N 2.164 116.676 114.554 -0.069 0.000 2.653 272 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 272 T C 2.663 177.257 174.700 -0.176 0.000 1.035 272 T CA 2.276 64.356 62.100 -0.034 0.000 1.154 272 T CB -0.558 68.341 68.868 0.053 0.000 0.862 272 T HN 0.427 nan 8.240 nan 0.000 0.441 273 A N 0.849 123.396 122.820 -0.454 0.000 1.933 273 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 273 A C 2.247 179.654 177.584 -0.294 0.000 1.175 273 A CA 1.361 53.084 52.037 -0.523 0.000 0.628 273 A CB -0.666 17.840 19.000 -0.824 0.000 0.814 273 A HN 0.437 nan 8.150 nan 0.000 0.444 274 L N -0.598 120.456 121.223 -0.282 0.000 2.109 274 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 274 L C 2.377 179.154 176.870 -0.154 0.000 1.086 274 L CA 2.605 57.294 54.840 -0.251 0.000 0.760 274 L CB -0.684 41.234 42.059 -0.235 0.000 0.910 274 L HN 0.434 nan 8.230 nan 0.000 0.437 275 Q N -0.262 119.461 119.800 -0.128 0.000 2.124 275 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 275 Q C 1.995 177.953 176.000 -0.070 0.000 0.977 275 Q CA 1.904 57.634 55.803 -0.122 0.000 0.850 275 Q CB -0.120 28.516 28.738 -0.170 0.000 0.901 275 Q HN 0.552 nan 8.270 nan 0.000 0.429 276 E N -0.168 120.010 120.200 -0.036 0.000 2.086 276 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 276 E C 1.525 178.109 176.600 -0.027 0.000 0.975 276 E CA 1.095 57.496 56.400 0.002 0.000 0.813 276 E CB -0.004 29.725 29.700 0.049 0.000 0.768 276 E HN 0.632 nan 8.360 nan 0.000 0.457 277 E N 0.052 120.212 120.200 -0.065 0.000 2.307 277 E HA 0.138 4.488 4.350 -0.000 0.000 0.195 277 E C 0.488 177.041 176.600 -0.079 0.000 0.975 277 E CA 0.625 56.983 56.400 -0.070 0.000 0.878 277 E CB 0.418 30.060 29.700 -0.096 0.000 0.845 277 E HN 0.170 nan 8.360 nan 0.000 0.488 278 G N 0.962 109.705 108.800 -0.095 0.000 2.756 278 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.678 278 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.678 278 G C -1.979 172.862 174.900 -0.097 0.000 1.349 278 G CA -0.254 44.801 45.100 -0.074 0.000 0.847 278 G HN 0.091 nan 8.290 nan 0.000 0.548 279 P HA -0.008 nan 4.420 nan 0.000 0.230 279 P C 1.864 179.208 177.300 0.074 0.000 1.158 279 P CA 1.661 64.813 63.100 0.086 0.000 0.769 279 P CB -0.302 31.498 31.700 0.167 0.000 0.807 280 G N 0.999 109.798 108.800 -0.002 0.000 2.462 280 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 280 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 280 G C 1.492 176.344 174.900 -0.079 0.000 1.121 280 G CA 0.192 45.284 45.100 -0.014 0.000 0.758 280 G HN 0.313 nan 8.290 nan 0.000 0.559 281 I N -0.584 119.861 120.570 -0.208 0.000 2.399 281 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 281 I C 2.155 178.042 176.117 -0.383 0.000 1.146 281 I CA 1.065 62.162 61.300 -0.337 0.000 1.412 281 I CB -0.044 37.665 38.000 -0.485 0.000 1.076 281 I HN 0.164 nan 8.210 nan 0.000 0.432 282 F N 0.816 120.677 119.950 -0.148 0.000 2.186 282 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 282 F C 2.829 178.529 175.800 -0.167 0.000 1.090 282 F CA 1.757 59.640 58.000 -0.196 0.000 1.307 282 F CB -1.283 37.665 39.000 -0.086 0.000 1.019 282 F HN 0.210 nan 8.300 nan 0.000 0.489 283 T N -1.591 113.004 114.554 0.068 0.000 2.821 283 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 283 T C 2.134 176.823 174.700 -0.018 0.000 1.046 283 T CA 1.204 63.325 62.100 0.036 0.000 1.139 283 T CB -0.461 68.430 68.868 0.039 0.000 0.871 283 T HN 0.251 nan 8.240 nan 0.000 0.454 284 R N 0.731 121.191 120.500 -0.066 0.000 2.075 284 R HA 0.113 4.453 4.340 -0.000 0.000 0.232 284 R C 2.532 178.764 176.300 -0.114 0.000 1.126 284 R CA 1.039 57.093 56.100 -0.077 0.000 0.963 284 R CB -0.492 29.756 30.300 -0.086 0.000 0.858 284 R HN 0.431 nan 8.270 nan 0.000 0.435 285 L N 1.230 122.305 121.223 -0.247 0.000 2.046 285 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 285 L C 2.633 179.376 176.870 -0.211 0.000 1.077 285 L CA 1.825 56.429 54.840 -0.392 0.000 0.747 285 L CB -0.667 40.798 42.059 -0.991 0.000 0.896 285 L HN 0.423 nan 8.230 nan 0.000 0.432 286 E N -0.076 120.058 120.200 -0.110 0.000 2.072 286 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 286 E C 1.342 178.024 176.600 0.137 0.000 0.985 286 E CA 1.479 57.989 56.400 0.183 0.000 0.801 286 E CB -0.339 29.488 29.700 0.213 0.000 0.750 286 E HN 0.409 nan 8.360 nan 0.000 0.452 287 D N 1.466 121.904 120.400 0.063 0.000 2.104 287 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 287 D C 1.903 178.235 176.300 0.053 0.000 0.994 287 D CA 1.352 55.383 54.000 0.052 0.000 0.830 287 D CB -0.191 40.624 40.800 0.024 0.000 0.959 287 D HN 0.378 nan 8.370 nan 0.000 0.452 288 E N -0.232 119.992 120.200 0.041 0.000 2.072 288 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 288 E C 2.034 178.680 176.600 0.076 0.000 0.985 288 E CA 0.245 56.669 56.400 0.040 0.000 0.801 288 E CB -0.039 29.676 29.700 0.025 0.000 0.750 288 E HN 0.092 nan 8.360 nan 0.000 0.452 289 L N 0.940 122.258 121.223 0.158 0.000 2.056 289 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 289 L C 1.991 178.958 176.870 0.163 0.000 1.078 289 L CA 1.450 56.424 54.840 0.223 0.000 0.749 289 L CB -0.278 42.020 42.059 0.399 0.000 0.901 289 L HN 0.115 nan 8.230 nan 0.000 0.433 290 L N -0.699 120.614 121.223 0.150 0.000 2.083 290 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 290 L C 2.553 179.461 176.870 0.063 0.000 1.083 290 L CA 1.386 56.296 54.840 0.116 0.000 0.752 290 L CB -0.444 41.679 42.059 0.107 0.000 0.899 290 L HN 0.325 nan 8.230 nan 0.000 0.433 291 E N 0.677 120.898 120.200 0.036 0.000 2.047 291 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 291 E C 2.069 178.639 176.600 -0.049 0.000 0.987 291 E CA 1.306 57.704 56.400 -0.003 0.000 0.799 291 E CB -0.113 29.582 29.700 -0.009 0.000 0.752 291 E HN 0.395 nan 8.360 nan 0.000 0.449 292 I N -0.158 120.361 120.570 -0.085 0.000 2.252 292 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 292 I C 2.407 178.395 176.117 -0.215 0.000 1.102 292 I CA 1.029 62.196 61.300 -0.222 0.000 1.385 292 I CB -0.246 37.522 38.000 -0.386 0.000 1.064 292 I HN 0.190 nan 8.210 nan 0.000 0.414 293 M N 0.255 119.809 119.600 -0.076 0.000 2.117 293 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 293 M C 2.567 178.886 176.300 0.031 0.000 1.065 293 M CA 2.018 57.352 55.300 0.058 0.000 1.114 293 M CB -0.484 32.233 32.600 0.195 0.000 1.361 293 M HN 0.335 nan 8.290 nan 0.000 0.408 294 A N 0.199 123.026 122.820 0.011 0.000 1.877 294 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 294 A C 2.167 179.719 177.584 -0.053 0.000 1.186 294 A CA 1.889 53.923 52.037 -0.005 0.000 0.620 294 A CB -0.779 18.223 19.000 0.003 0.000 0.822 294 A HN 0.462 nan 8.150 nan 0.000 0.443 295 R N -0.186 120.264 120.500 -0.082 0.000 2.096 295 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 295 R C 1.627 177.841 176.300 -0.144 0.000 1.127 295 R CA 1.823 57.860 56.100 -0.105 0.000 0.968 295 R CB -0.162 30.066 30.300 -0.120 0.000 0.861 295 R HN 0.497 nan 8.270 nan 0.000 0.440 296 K N -1.328 118.953 120.400 -0.199 0.000 2.426 296 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 296 K C 0.649 177.009 176.600 -0.401 0.000 1.028 296 K CA 0.544 56.642 56.287 -0.315 0.000 1.047 296 K CB 0.733 32.995 32.500 -0.397 0.000 0.821 296 K HN 0.434 nan 8.250 nan 0.000 0.513 297 G N 1.235 109.894 108.800 -0.234 0.000 2.147 297 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 297 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 297 G C -0.569 174.257 174.900 -0.123 0.000 1.005 297 G CA -0.166 44.836 45.100 -0.164 0.000 0.713 297 G HN 0.175 nan 8.290 nan 0.000 0.515 298 Y N -0.246 120.080 120.300 0.042 0.000 2.316 298 Y HA 0.555 5.105 4.550 -0.000 0.000 0.331 298 Y C 1.766 177.740 175.900 0.124 0.000 1.083 298 Y CA -0.837 57.333 58.100 0.117 0.000 1.206 298 Y CB 0.957 39.519 38.460 0.169 0.000 1.195 298 Y HN 0.116 nan 8.280 nan 0.000 0.497 299 R N 0.272 120.957 120.500 0.308 0.000 2.254 299 R HA 0.114 4.454 4.340 -0.000 0.000 0.193 299 R C 0.095 176.507 176.300 0.187 0.000 0.929 299 R CA 0.735 56.954 56.100 0.198 0.000 1.038 299 R CB 0.450 30.833 30.300 0.138 0.000 1.009 299 R HN 0.726 nan 8.270 nan 0.000 0.512 300 T N -3.392 111.288 114.554 0.209 0.000 2.883 300 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 300 T C 0.878 175.624 174.700 0.076 0.000 1.117 300 T CA -0.841 61.331 62.100 0.120 0.000 1.006 300 T CB 1.792 70.696 68.868 0.061 0.000 1.191 300 T HN -0.112 nan 8.240 nan 0.000 0.508 301 L N 0.404 121.578 121.223 -0.081 0.000 2.156 301 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 301 L C 2.877 179.394 176.870 -0.589 0.000 1.095 301 L CA 1.105 55.678 54.840 -0.447 0.000 0.770 301 L CB -0.506 41.338 42.059 -0.360 0.000 0.914 301 L HN 0.803 nan 8.230 nan 0.000 0.439 302 E N 0.362 120.398 120.200 -0.273 0.000 2.209 302 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 302 E C 1.937 178.432 176.600 -0.176 0.000 0.993 302 E CA 0.957 57.237 56.400 -0.201 0.000 0.819 302 E CB 0.052 29.703 29.700 -0.080 0.000 0.745 302 E HN 0.526 nan 8.360 nan 0.000 0.477 303 E N -0.587 119.541 120.200 -0.120 0.000 2.204 303 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 303 E C 1.366 177.928 176.600 -0.063 0.000 0.990 303 E CA 1.194 57.598 56.400 0.008 0.000 0.821 303 E CB 0.041 29.864 29.700 0.205 0.000 0.750 303 E HN 0.378 nan 8.360 nan 0.000 0.477 304 F N -1.431 118.282 119.950 -0.395 0.000 2.817 304 F HA 0.339 4.866 4.527 -0.000 0.000 0.333 304 F C 0.544 176.144 175.800 -0.334 0.000 1.085 304 F CA -0.797 56.931 58.000 -0.453 0.000 1.170 304 F CB -0.075 38.413 39.000 -0.854 0.000 1.066 304 F HN -0.344 nan 8.300 nan 0.000 0.564 305 R N 1.951 122.047 120.500 -0.673 0.000 2.502 305 R HA 0.327 4.667 4.340 -0.000 0.000 0.292 305 R C 1.319 177.397 176.300 -0.370 0.000 0.998 305 R CA 1.380 57.154 56.100 -0.544 0.000 1.056 305 R CB -0.132 29.899 30.300 -0.448 0.000 0.939 305 R HN 0.755 nan 8.270 nan 0.000 0.411 306 G N 4.153 112.653 108.800 -0.499 0.000 2.162 306 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 306 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 306 G C 0.538 175.322 174.900 -0.193 0.000 0.976 306 G CA 0.189 44.921 45.100 -0.613 0.000 0.655 306 G HN 0.604 nan 8.290 nan 0.000 0.533 307 R N 0.034 120.456 120.500 -0.131 0.000 2.480 307 R HA 0.288 4.628 4.340 -0.000 0.000 0.277 307 R C 1.133 177.426 176.300 -0.011 0.000 1.008 307 R CA 0.036 56.121 56.100 -0.023 0.000 1.090 307 R CB -0.401 29.913 30.300 0.024 0.000 1.234 307 R HN 0.564 nan 8.270 nan 0.000 0.549 308 V N 2.267 122.147 119.914 -0.058 0.000 2.644 308 V HA -0.117 4.003 4.120 -0.000 0.000 0.305 308 V C 0.224 176.321 176.094 0.005 0.000 1.053 308 V CA 0.412 62.691 62.300 -0.034 0.000 1.186 308 V CB 0.216 32.001 31.823 -0.063 0.000 0.895 308 V HN 0.236 nan 8.190 nan 0.000 0.490 309 K N 5.042 125.456 120.400 0.024 0.000 2.174 309 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 309 K C 0.218 176.833 176.600 0.025 0.000 1.015 309 K CA -0.176 56.130 56.287 0.032 0.000 0.933 309 K CB 1.207 33.733 32.500 0.044 0.000 1.025 309 K HN 0.892 nan 8.250 nan 0.000 0.463 310 T N -0.639 113.929 114.554 0.024 0.000 2.936 310 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 310 T C 0.520 175.233 174.700 0.023 0.000 1.003 310 T CA -0.891 61.221 62.100 0.021 0.000 1.005 310 T CB 0.790 69.670 68.868 0.019 0.000 1.097 310 T HN 0.335 nan 8.240 nan 0.000 0.532 311 I N 0.000 120.583 120.570 0.021 0.000 2.984 311 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 311 I CA 0.000 61.312 61.300 0.020 0.000 1.566 311 I CB 0.000 38.012 38.000 0.020 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494