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 2djx_1_A DATA FIRST_RESID 0 DATA SEQUENCE MCLKLNLLDH VFANPFMNAA GVLCCTEEDL 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 TIE 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 0.000 176.342 176.300 0.070 0.000 1.140 0 M CA 0.000 55.339 55.300 0.065 0.000 0.988 0 M CB 0.000 32.645 32.600 0.075 0.000 1.302 1 C N 2.116 121.459 119.300 0.072 0.000 2.779 1 C HA 0.697 5.157 4.460 -0.000 0.000 0.314 1 C C 0.592 175.632 174.990 0.083 0.000 1.231 1 C CA -0.885 58.178 59.018 0.076 0.000 1.652 1 C CB 1.079 28.857 27.740 0.064 0.000 2.198 1 C HN 0.997 nan 8.230 nan 0.000 0.483 2 L N 1.205 122.481 121.223 0.088 0.000 2.653 2 L HA 0.154 4.494 4.340 -0.000 0.000 0.231 2 L C 1.285 178.189 176.870 0.058 0.000 1.153 2 L CA -0.004 54.884 54.840 0.080 0.000 0.933 2 L CB -0.748 41.372 42.059 0.101 0.000 1.175 2 L HN 0.784 nan 8.230 nan 0.000 0.473 3 K N 2.306 122.746 120.400 0.066 0.000 2.382 3 K HA 0.454 4.774 4.320 -0.000 0.000 0.275 3 K C -0.500 176.139 176.600 0.066 0.000 1.009 3 K CA -0.217 56.115 56.287 0.075 0.000 0.970 3 K CB 1.002 33.546 32.500 0.073 0.000 0.934 3 K HN 0.180 nan 8.250 nan 0.000 0.479 4 L N -1.064 120.219 121.223 0.099 0.000 2.469 4 L HA 0.535 4.875 4.340 -0.000 0.000 0.256 4 L C -1.512 175.476 176.870 0.196 0.000 1.006 4 L CA -1.147 53.746 54.840 0.089 0.000 0.832 4 L CB 2.243 44.301 42.059 -0.002 0.000 1.421 4 L HN 0.622 nan 8.230 nan 0.000 0.410 5 N N 2.182 120.978 118.700 0.160 0.000 2.342 5 N HA 0.789 5.528 4.740 -0.000 0.000 0.293 5 N C -1.578 174.062 175.510 0.217 0.000 1.026 5 N CA -0.441 52.741 53.050 0.220 0.000 0.857 5 N CB 2.508 41.074 38.487 0.131 0.000 1.256 5 N HN 0.519 nan 8.380 nan 0.000 0.484 6 L N 2.038 123.476 121.223 0.358 0.000 2.472 6 L HA 0.389 4.729 4.340 -0.000 0.000 0.260 6 L C 0.372 177.485 176.870 0.405 0.000 0.963 6 L CA -0.788 54.231 54.840 0.298 0.000 0.829 6 L CB 2.385 44.534 42.059 0.150 0.000 1.348 6 L HN 0.513 nan 8.230 nan 0.000 0.408 7 L N 2.168 123.571 121.223 0.301 0.000 3.839 7 L HA -0.280 4.060 4.340 -0.000 0.000 0.416 7 L C -0.243 176.844 176.870 0.361 0.000 1.195 7 L CA 0.405 55.437 54.840 0.321 0.000 0.946 7 L CB -1.574 40.699 42.059 0.355 0.000 1.891 7 L HN 0.852 nan 8.230 nan 0.000 0.963 8 D N -1.605 118.929 120.400 0.224 0.000 3.041 8 D HA -0.174 4.466 4.640 -0.000 0.000 0.220 8 D C 0.389 176.642 176.300 -0.079 0.000 1.157 8 D CA 1.435 55.478 54.000 0.072 0.000 0.876 8 D CB -0.807 39.996 40.800 0.006 0.000 1.107 8 D HN 0.709 nan 8.370 nan 0.000 0.422 9 H N -1.557 117.542 119.070 0.047 0.000 2.797 9 H HA 0.592 5.148 4.556 -0.000 0.000 0.372 9 H C -0.004 175.256 175.328 -0.113 0.000 1.168 9 H CA -0.803 55.178 56.048 -0.111 0.000 1.163 9 H CB 2.166 31.751 29.762 -0.295 0.000 1.778 9 H HN -0.218 nan 8.280 nan 0.000 0.551 10 V N 2.642 122.470 119.914 -0.144 0.000 2.483 10 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 10 V C -0.666 175.254 176.094 -0.290 0.000 1.035 10 V CA -0.555 61.699 62.300 -0.076 0.000 0.896 10 V CB 0.901 32.706 31.823 -0.031 0.000 0.986 10 V HN 0.456 nan 8.190 nan 0.000 0.447 11 F N 1.407 121.381 119.950 0.041 0.000 2.540 11 F HA 0.630 5.157 4.527 -0.000 0.000 0.317 11 F C 1.029 176.835 175.800 0.009 0.000 1.104 11 F CA -0.617 57.394 58.000 0.019 0.000 0.913 11 F CB 2.142 41.134 39.000 -0.013 0.000 1.170 11 F HN 0.529 nan 8.300 nan 0.000 0.450 12 A N 2.629 125.550 122.820 0.168 0.000 2.015 12 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 12 A C 0.309 177.962 177.584 0.114 0.000 1.163 12 A CA 1.678 53.782 52.037 0.112 0.000 0.646 12 A CB -0.798 18.251 19.000 0.082 0.000 0.806 12 A HN 0.899 nan 8.150 nan 0.000 0.448 13 N N -3.847 114.926 118.700 0.121 0.000 3.046 13 N HA 0.337 5.077 4.740 -0.000 0.000 0.243 13 N C -3.027 172.449 175.510 -0.057 0.000 1.452 13 N CA -1.115 51.974 53.050 0.065 0.000 0.882 13 N CB 0.771 39.363 38.487 0.175 0.000 1.425 13 N HN -0.204 nan 8.380 nan 0.000 0.517 14 P HA 0.183 nan 4.420 nan 0.000 0.249 14 P C -0.834 176.155 177.300 -0.519 0.000 1.229 14 P CA 0.362 63.165 63.100 -0.494 0.000 0.788 14 P CB -0.145 31.197 31.700 -0.596 0.000 1.072 15 F N 2.118 122.021 119.950 -0.078 0.000 2.385 15 F HA 0.480 5.007 4.527 -0.000 0.000 0.336 15 F C 1.194 176.918 175.800 -0.126 0.000 1.100 15 F CA -0.534 57.453 58.000 -0.023 0.000 1.116 15 F CB 0.766 39.878 39.000 0.185 0.000 1.166 15 F HN -0.164 nan 8.300 nan 0.000 0.511 16 M N 1.524 121.208 119.600 0.140 0.000 2.721 16 M HA 0.473 4.953 4.480 -0.000 0.000 0.271 16 M C -1.286 175.126 176.300 0.186 0.000 1.259 16 M CA -1.231 54.062 55.300 -0.012 0.000 0.835 16 M CB 2.106 34.654 32.600 -0.086 0.000 1.689 16 M HN 0.515 nan 8.290 nan 0.000 0.470 17 N N 1.256 120.050 118.700 0.157 0.000 2.453 17 N HA 0.389 5.129 4.740 -0.000 0.000 0.253 17 N C -0.646 174.902 175.510 0.064 0.000 1.252 17 N CA -0.117 53.048 53.050 0.191 0.000 0.917 17 N CB 0.851 39.427 38.487 0.149 0.000 1.117 17 N HN 0.840 nan 8.380 nan 0.000 0.442 18 A N 0.649 123.494 122.820 0.042 0.000 2.388 18 A HA 0.534 4.854 4.320 -0.000 0.000 0.257 18 A C 0.593 178.178 177.584 0.001 0.000 1.095 18 A CA -0.390 51.651 52.037 0.006 0.000 0.791 18 A CB -0.276 18.724 19.000 0.000 0.000 1.029 18 A HN 0.988 nan 8.150 nan 0.000 0.489 19 A N 1.201 124.017 122.820 -0.006 0.000 2.565 19 A HA 0.455 4.775 4.320 -0.000 0.000 0.237 19 A C 1.645 179.217 177.584 -0.021 0.000 1.053 19 A CA 0.996 53.025 52.037 -0.014 0.000 0.755 19 A CB -0.677 18.315 19.000 -0.013 0.000 0.980 19 A HN 2.751 nan 8.150 nan 0.000 0.506 20 G N 0.759 109.538 108.800 -0.034 0.000 2.258 20 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.233 20 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.233 20 G C 0.201 175.074 174.900 -0.044 0.000 1.006 20 G CA 0.112 45.189 45.100 -0.038 0.000 0.620 20 G HN 1.549 nan 8.290 nan 0.000 0.511 21 V N 1.888 121.781 119.914 -0.035 0.000 2.370 21 V HA 0.642 4.761 4.120 -0.000 0.000 0.279 21 V C 1.043 177.125 176.094 -0.021 0.000 1.029 21 V CA 0.162 62.433 62.300 -0.048 0.000 0.870 21 V CB 1.344 33.139 31.823 -0.046 0.000 0.984 21 V HN 1.349 nan 8.190 nan 0.000 0.451 22 L N 6.222 127.426 121.223 -0.033 0.000 3.677 22 L HA -0.210 4.130 4.340 -0.000 0.000 0.464 22 L C 0.495 177.369 176.870 0.005 0.000 1.278 22 L CA 1.564 56.400 54.840 -0.007 0.000 0.806 22 L CB -0.777 41.294 42.059 0.019 0.000 1.610 22 L HN 1.082 nan 8.230 nan 0.000 0.867 23 C N -4.097 115.202 119.300 -0.002 0.000 3.823 23 C HA 0.478 4.938 4.460 -0.000 0.000 0.312 23 C C 1.823 176.847 174.990 0.056 0.000 2.628 23 C CA -0.113 58.910 59.018 0.008 0.000 1.581 23 C CB -1.097 26.639 27.740 -0.007 0.000 3.295 23 C HN 0.604 nan 8.230 nan 0.000 0.382 24 C N 1.958 121.295 119.300 0.062 0.000 2.518 24 C HA 0.286 4.746 4.460 -0.000 0.000 0.283 24 C C 1.741 176.800 174.990 0.115 0.000 1.351 24 C CA 1.556 60.653 59.018 0.131 0.000 1.745 24 C CB -0.551 27.214 27.740 0.042 0.000 2.107 24 C HN 0.869 nan 8.230 nan 0.000 0.502 25 T N -1.937 112.620 114.554 0.005 0.000 2.952 25 T HA 0.309 4.659 4.350 -0.000 0.000 0.286 25 T C 0.628 175.346 174.700 0.029 0.000 1.024 25 T CA -0.325 61.714 62.100 -0.102 0.000 1.029 25 T CB 1.601 70.413 68.868 -0.093 0.000 1.094 25 T HN 0.393 nan 8.240 nan 0.000 0.515 26 E N 0.192 120.457 120.200 0.108 0.000 2.085 26 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 26 E C 1.860 178.517 176.600 0.095 0.000 0.994 26 E CA 1.604 58.136 56.400 0.219 0.000 0.801 26 E CB -0.059 29.822 29.700 0.301 0.000 0.743 26 E HN 0.858 nan 8.360 nan 0.000 0.453 27 E N 0.238 120.469 120.200 0.053 0.000 2.058 27 E HA -0.258 4.091 4.350 -0.000 0.000 0.194 27 E C 1.595 178.211 176.600 0.027 0.000 0.997 27 E CA 1.725 58.147 56.400 0.036 0.000 0.801 27 E CB -0.045 29.664 29.700 0.014 0.000 0.746 27 E HN 0.280 nan 8.360 nan 0.000 0.450 28 D N 0.562 120.970 120.400 0.012 0.000 2.104 28 D HA -0.176 4.463 4.640 -0.000 0.000 0.194 28 D C 2.195 178.498 176.300 0.007 0.000 0.994 28 D CA 1.051 55.056 54.000 0.008 0.000 0.830 28 D CB -0.338 40.463 40.800 0.002 0.000 0.959 28 D HN 0.274 nan 8.370 nan 0.000 0.452 29 L N 0.279 121.482 121.223 -0.033 0.000 2.083 29 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 29 L C 2.577 179.478 176.870 0.051 0.000 1.083 29 L CA 1.049 55.834 54.840 -0.092 0.000 0.752 29 L CB -0.227 41.531 42.059 -0.502 0.000 0.899 29 L HN -0.069 nan 8.230 nan 0.000 0.433 30 R N -1.145 119.408 120.500 0.089 0.000 2.115 30 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 30 R C 2.467 178.812 176.300 0.074 0.000 1.111 30 R CA 1.335 57.505 56.100 0.116 0.000 0.976 30 R CB -0.695 29.670 30.300 0.110 0.000 0.870 30 R HN 0.451 nan 8.270 nan 0.000 0.445 31 C N 0.583 119.917 119.300 0.057 0.000 2.453 31 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 31 C C 2.605 177.631 174.990 0.059 0.000 1.262 31 C CA 0.565 59.614 59.018 0.051 0.000 1.718 31 C CB -0.493 27.273 27.740 0.042 0.000 2.031 31 C HN 0.405 nan 8.230 nan 0.000 0.480 32 M N 0.638 120.273 119.600 0.059 0.000 2.149 32 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 32 M C 2.086 178.406 176.300 0.033 0.000 1.064 32 M CA 1.955 57.285 55.300 0.050 0.000 1.102 32 M CB -1.892 30.733 32.600 0.042 0.000 1.369 32 M HN 0.477 nan 8.290 nan 0.000 0.408 33 T N 0.686 115.284 114.554 0.073 0.000 2.821 33 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 33 T C 1.742 176.460 174.700 0.030 0.000 1.046 33 T CA 1.457 63.604 62.100 0.078 0.000 1.139 33 T CB -0.241 68.702 68.868 0.125 0.000 0.871 33 T HN 0.492 nan 8.240 nan 0.000 0.454 34 A N 1.720 124.560 122.820 0.034 0.000 2.119 34 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 34 A C 1.685 179.285 177.584 0.028 0.000 1.153 34 A CA 0.671 52.723 52.037 0.025 0.000 0.692 34 A CB -0.522 18.496 19.000 0.030 0.000 0.799 34 A HN 0.552 nan 8.150 nan 0.000 0.458 35 S N -0.135 115.583 115.700 0.030 0.000 2.617 35 S HA 0.225 4.695 4.470 -0.000 0.000 0.259 35 S C 1.103 175.705 174.600 0.003 0.000 1.301 35 S CA 0.300 58.528 58.200 0.047 0.000 0.984 35 S CB 0.837 64.090 63.200 0.087 0.000 0.954 35 S HN 0.804 nan 8.310 nan 0.000 0.572 36 S N 0.175 115.897 115.700 0.037 0.000 2.603 36 S HA 0.107 4.576 4.470 -0.000 0.000 0.220 36 S C 0.868 175.431 174.600 -0.060 0.000 0.967 36 S CA 0.045 58.259 58.200 0.024 0.000 0.920 36 S CB -1.225 62.026 63.200 0.085 0.000 0.773 36 S HN 1.139 nan 8.310 nan 0.000 0.529 37 S N 0.796 116.299 115.700 -0.329 0.000 2.558 37 S HA 0.342 4.812 4.470 -0.000 0.000 0.287 37 S C 1.370 175.868 174.600 -0.170 0.000 1.321 37 S CA -0.094 57.769 58.200 -0.561 0.000 1.048 37 S CB 0.642 63.139 63.200 -1.171 0.000 0.844 37 S HN 0.410 nan 8.310 nan 0.000 0.512 38 G N 1.564 110.338 108.800 -0.044 0.000 2.484 38 G HA2 0.438 4.398 3.960 -0.000 0.000 0.218 38 G HA3 0.438 4.398 3.960 -0.000 0.000 0.218 38 G C 0.406 175.413 174.900 0.180 0.000 1.130 38 G CA 0.432 45.591 45.100 0.098 0.000 0.784 38 G HN 1.399 nan 8.290 nan 0.000 0.543 39 A N -1.102 121.781 122.820 0.106 0.000 2.557 39 A HA 0.747 5.067 4.320 -0.000 0.000 0.292 39 A C -1.431 176.199 177.584 0.077 0.000 1.139 39 A CA -0.547 51.603 52.037 0.188 0.000 0.665 39 A CB 0.751 20.039 19.000 0.481 0.000 1.285 39 A HN 0.871 nan 8.150 nan 0.000 0.433 40 L N -1.736 119.572 121.223 0.143 0.000 2.415 40 L HA 0.992 5.332 4.340 -0.000 0.000 0.256 40 L C -1.404 175.574 176.870 0.180 0.000 1.010 40 L CA -1.053 53.843 54.840 0.093 0.000 0.826 40 L CB 1.767 43.853 42.059 0.045 0.000 1.405 40 L HN 0.944 nan 8.230 nan 0.000 0.410 41 V N 1.321 121.301 119.914 0.111 0.000 2.656 41 V HA 0.660 4.780 4.120 -0.000 0.000 0.307 41 V C 0.150 176.270 176.094 0.044 0.000 1.051 41 V CA 0.184 62.560 62.300 0.126 0.000 0.893 41 V CB 2.395 34.264 31.823 0.076 0.000 0.999 41 V HN 1.130 nan 8.190 nan 0.000 0.426 42 S N 4.857 120.573 115.700 0.026 0.000 2.603 42 S HA 0.466 4.936 4.470 -0.000 0.000 0.268 42 S C -0.100 174.402 174.600 -0.163 0.000 1.317 42 S CA -0.497 57.662 58.200 -0.069 0.000 1.012 42 S CB 0.964 64.126 63.200 -0.064 0.000 0.926 42 S HN 0.940 nan 8.310 nan 0.000 0.539 43 K N 1.622 121.871 120.400 -0.251 0.000 2.524 43 K HA 0.089 4.409 4.320 -0.000 0.000 0.279 43 K C -0.193 176.209 176.600 -0.329 0.000 0.993 43 K CA 0.451 56.588 56.287 -0.250 0.000 1.030 43 K CB -0.190 32.195 32.500 -0.192 0.000 0.891 43 K HN 0.588 nan 8.250 nan 0.000 0.488 44 S N 3.311 118.912 115.700 -0.165 0.000 2.544 44 S HA 0.041 4.511 4.470 -0.000 0.000 0.290 44 S C 0.076 174.603 174.600 -0.122 0.000 1.276 44 S CA -0.209 57.921 58.200 -0.118 0.000 1.075 44 S CB -0.828 62.337 63.200 -0.057 0.000 0.849 44 S HN 0.733 nan 8.310 nan 0.000 0.494 45 C N 2.728 121.981 119.300 -0.079 0.000 2.595 45 C HA 0.971 5.431 4.460 -0.000 0.000 0.338 45 C C 0.345 175.387 174.990 0.087 0.000 1.219 45 C CA -0.855 58.185 59.018 0.038 0.000 1.811 45 C CB 0.851 28.686 27.740 0.159 0.000 2.313 45 C HN 0.807 nan 8.230 nan 0.000 0.499 46 T N -1.154 113.478 114.554 0.131 0.000 2.926 46 T HA 0.457 4.807 4.350 -0.000 0.000 0.289 46 T C 0.735 175.513 174.700 0.130 0.000 1.054 46 T CA -0.244 61.906 62.100 0.084 0.000 1.015 46 T CB 1.297 70.199 68.868 0.058 0.000 1.167 46 T HN 0.696 nan 8.240 nan 0.000 0.526 47 S N 0.397 116.132 115.700 0.058 0.000 2.383 47 S HA 0.158 4.628 4.470 -0.000 0.000 0.229 47 S C 1.138 175.814 174.600 0.128 0.000 1.030 47 S CA 1.050 59.297 58.200 0.078 0.000 1.002 47 S CB -0.558 62.643 63.200 0.001 0.000 0.829 47 S HN 1.055 nan 8.310 nan 0.000 0.467 48 A N 1.394 124.271 122.820 0.094 0.000 2.320 48 A HA 0.691 5.011 4.320 -0.000 0.000 0.334 48 A C -2.838 174.803 177.584 0.094 0.000 1.147 48 A CA -2.081 50.008 52.037 0.087 0.000 0.820 48 A CB 0.377 19.409 19.000 0.054 0.000 1.218 48 A HN 0.051 nan 8.150 nan 0.000 0.482 49 P HA 0.251 nan 4.420 nan 0.000 0.267 49 P C -0.689 176.642 177.300 0.052 0.000 1.200 49 P CA 0.291 63.432 63.100 0.068 0.000 0.772 49 P CB 0.382 32.103 31.700 0.035 0.000 0.855 50 R N 1.739 122.269 120.500 0.050 0.000 2.628 50 R HA 0.231 4.571 4.340 -0.000 0.000 0.288 50 R C 0.138 176.452 176.300 0.025 0.000 0.980 50 R CA -0.621 55.501 56.100 0.036 0.000 0.891 50 R CB 1.473 31.797 30.300 0.040 0.000 1.188 50 R HN 0.322 nan 8.270 nan 0.000 0.450 51 D N 1.136 121.547 120.400 0.017 0.000 2.234 51 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 51 D C 1.092 177.401 176.300 0.015 0.000 0.962 51 D CA 1.477 55.484 54.000 0.011 0.000 0.855 51 D CB 0.135 40.941 40.800 0.009 0.000 0.951 51 D HN 0.812 nan 8.370 nan 0.000 0.500 52 G N 0.268 109.080 108.800 0.019 0.000 2.681 52 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 52 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 52 G C -0.240 174.673 174.900 0.022 0.000 1.353 52 G CA -0.592 44.520 45.100 0.021 0.000 0.872 52 G HN 0.152 nan 8.290 nan 0.000 0.557 53 N N 1.428 120.144 118.700 0.027 0.000 2.424 53 N HA 0.551 5.291 4.740 -0.000 0.000 0.257 53 N C -2.171 173.357 175.510 0.030 0.000 1.250 53 N CA -0.830 52.238 53.050 0.030 0.000 0.946 53 N CB 0.145 38.654 38.487 0.037 0.000 1.175 53 N HN 0.406 nan 8.380 nan 0.000 0.477 54 P HA 0.107 nan 4.420 nan 0.000 0.272 54 P C -0.259 177.061 177.300 0.034 0.000 1.223 54 P CA -0.027 63.090 63.100 0.028 0.000 0.784 54 P CB 0.676 32.391 31.700 0.026 0.000 0.923 55 E N 2.537 122.756 120.200 0.031 0.000 2.349 55 E HA 0.224 4.574 4.350 -0.000 0.000 0.265 55 E C -1.924 174.696 176.600 0.033 0.000 1.064 55 E CA -1.548 54.873 56.400 0.035 0.000 0.886 55 E CB -0.173 29.545 29.700 0.030 0.000 1.036 55 E HN 0.400 nan 8.360 nan 0.000 0.413 56 P HA 0.140 nan 4.420 nan 0.000 0.276 56 P C -0.040 177.296 177.300 0.059 0.000 1.230 56 P CA -0.000 63.128 63.100 0.047 0.000 0.776 56 P CB 0.718 32.441 31.700 0.039 0.000 0.888 57 R N 1.630 122.180 120.500 0.083 0.000 2.531 57 R HA 0.222 4.562 4.340 -0.000 0.000 0.316 57 R C -0.642 175.755 176.300 0.162 0.000 0.955 57 R CA -0.387 55.773 56.100 0.099 0.000 1.120 57 R CB 0.298 30.648 30.300 0.084 0.000 1.361 57 R HN 0.427 nan 8.270 nan 0.000 0.534 58 Y N 1.333 121.646 120.300 0.021 0.000 2.457 58 Y HA 0.610 5.160 4.550 -0.000 0.000 0.343 58 Y C -1.521 174.381 175.900 0.002 0.000 0.994 58 Y CA -1.151 56.961 58.100 0.020 0.000 1.031 58 Y CB 2.091 40.556 38.460 0.008 0.000 1.246 58 Y HN -0.136 nan 8.280 nan 0.000 0.449 59 M N 5.144 124.345 119.600 -0.664 0.000 2.378 59 M HA 0.626 5.106 4.480 -0.000 0.000 0.289 59 M C -1.191 174.607 176.300 -0.837 0.000 1.136 59 M CA -0.680 54.255 55.300 -0.607 0.000 0.917 59 M CB 1.707 34.158 32.600 -0.247 0.000 1.669 59 M HN 0.815 nan 8.290 nan 0.000 0.461 60 A N 2.956 125.291 122.820 -0.809 0.000 2.325 60 A HA 1.005 5.324 4.320 -0.000 0.000 0.333 60 A C -1.409 175.699 177.584 -0.792 0.000 1.155 60 A CA -0.298 51.414 52.037 -0.541 0.000 0.814 60 A CB 1.081 19.970 19.000 -0.185 0.000 1.206 60 A HN 0.684 nan 8.150 nan 0.000 0.482 61 F N 0.054 120.000 119.950 -0.006 0.000 2.664 61 F HA 0.510 5.037 4.527 -0.000 0.000 0.317 61 F C -1.660 174.134 175.800 -0.010 0.000 1.108 61 F CA -1.558 56.445 58.000 0.005 0.000 0.957 61 F CB 1.482 40.505 39.000 0.038 0.000 1.365 61 F HN 0.380 nan 8.300 nan 0.000 0.475 62 P HA -0.113 nan 4.420 nan 0.000 0.216 62 P C 1.243 178.498 177.300 -0.075 0.000 1.153 62 P CA 1.568 64.681 63.100 0.022 0.000 0.858 62 P CB 0.241 31.942 31.700 0.002 0.000 0.789 63 L N -2.866 118.264 121.223 -0.155 0.000 2.592 63 L HA 0.324 4.664 4.340 -0.000 0.000 0.227 63 L C 1.264 177.874 176.870 -0.434 0.000 1.127 63 L CA 0.193 54.749 54.840 -0.474 0.000 0.884 63 L CB -0.423 41.084 42.059 -0.919 0.000 1.065 63 L HN 0.150 nan 8.230 nan 0.000 0.457 64 G N -0.291 108.519 108.800 0.016 0.000 2.291 64 G HA2 0.036 3.996 3.960 -0.000 0.000 0.249 64 G HA3 0.036 3.996 3.960 -0.000 0.000 0.249 64 G C -1.184 173.917 174.900 0.335 0.000 1.340 64 G CA -0.035 45.219 45.100 0.256 0.000 1.017 64 G HN 0.126 nan 8.290 nan 0.000 0.470 65 S N -1.214 114.676 115.700 0.318 0.000 2.595 65 S HA 0.826 5.296 4.470 -0.000 0.000 0.281 65 S C -0.908 173.775 174.600 0.140 0.000 1.117 65 S CA -0.452 57.838 58.200 0.150 0.000 0.873 65 S CB 2.223 65.450 63.200 0.046 0.000 1.108 65 S HN 1.586 nan 8.310 nan 0.000 0.477 66 I N 1.997 122.585 120.570 0.030 0.000 2.545 66 I HA 0.676 4.846 4.170 -0.000 0.000 0.292 66 I C -1.638 174.481 176.117 0.004 0.000 1.040 66 I CA -0.634 60.684 61.300 0.031 0.000 1.068 66 I CB 1.798 39.817 38.000 0.032 0.000 1.251 66 I HN 1.074 nan 8.210 nan 0.000 0.424 67 N N 3.316 122.065 118.700 0.082 0.000 2.396 67 N HA 0.418 5.158 4.740 -0.000 0.000 0.275 67 N C -1.711 173.863 175.510 0.106 0.000 1.218 67 N CA -0.656 52.477 53.050 0.137 0.000 0.812 67 N CB 2.216 40.862 38.487 0.264 0.000 1.592 67 N HN 0.262 nan 8.380 nan 0.000 0.480 68 S N 1.882 117.643 115.700 0.102 0.000 2.235 68 S HA 0.242 4.712 4.470 -0.000 0.000 0.152 68 S C 0.442 175.086 174.600 0.073 0.000 1.649 68 S CA -0.654 57.595 58.200 0.081 0.000 1.277 68 S CB -0.260 62.987 63.200 0.077 0.000 1.299 68 S HN 0.590 nan 8.310 nan 0.000 0.388 69 M N 1.426 121.069 119.600 0.072 0.000 2.117 69 M HA 0.165 4.644 4.480 -0.000 0.000 0.262 69 M C 1.855 178.178 176.300 0.039 0.000 1.065 69 M CA 1.672 57.006 55.300 0.056 0.000 1.114 69 M CB -1.749 30.877 32.600 0.044 0.000 1.361 69 M HN 0.921 nan 8.290 nan 0.000 0.408 70 G N 0.758 109.578 108.800 0.033 0.000 2.171 70 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.238 70 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.238 70 G C 0.308 175.220 174.900 0.020 0.000 1.039 70 G CA 0.131 45.246 45.100 0.025 0.000 0.759 70 G HN 0.517 nan 8.290 nan 0.000 0.501 71 L N -1.874 119.358 121.223 0.016 0.000 3.660 71 L HA -0.126 4.214 4.340 -0.000 0.000 0.440 71 L C -1.434 175.450 176.870 0.023 0.000 1.262 71 L CA 0.509 55.357 54.840 0.014 0.000 0.837 71 L CB -1.237 40.829 42.059 0.012 0.000 1.689 71 L HN 0.404 nan 8.230 nan 0.000 0.890 72 P HA 0.193 nan 4.420 nan 0.000 0.271 72 P C -0.607 176.719 177.300 0.042 0.000 1.226 72 P CA 0.273 63.389 63.100 0.026 0.000 0.765 72 P CB 1.058 32.767 31.700 0.015 0.000 0.835 73 N N 1.182 119.925 118.700 0.071 0.000 2.961 73 N HA 0.194 4.934 4.740 -0.000 0.000 0.245 73 N C 0.005 175.605 175.510 0.151 0.000 1.404 73 N CA -0.939 52.203 53.050 0.154 0.000 0.880 73 N CB 0.302 38.897 38.487 0.180 0.000 1.461 73 N HN 0.017 nan 8.380 nan 0.000 0.510 74 L N 0.277 121.608 121.223 0.181 0.000 2.610 74 L HA 0.346 4.686 4.340 -0.000 0.000 0.232 74 L C 0.851 177.747 176.870 0.043 0.000 1.149 74 L CA 0.717 55.507 54.840 -0.084 0.000 0.872 74 L CB -1.269 40.422 42.059 -0.613 0.000 0.992 74 L HN 0.996 nan 8.230 nan 0.000 0.447 75 G N -0.869 108.088 108.800 0.262 0.000 2.712 75 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.686 75 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.686 75 G C -0.091 175.049 174.900 0.399 0.000 1.181 75 G CA -0.233 45.033 45.100 0.278 0.000 0.762 75 G HN 0.018 nan 8.290 nan 0.000 0.641 76 F N 1.255 121.355 119.950 0.250 0.000 2.120 76 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 76 F C 2.200 178.113 175.800 0.188 0.000 1.095 76 F CA 2.726 60.873 58.000 0.245 0.000 1.249 76 F CB -0.004 39.075 39.000 0.132 0.000 0.995 76 F HN 0.521 nan 8.300 nan 0.000 0.480 77 D N 0.002 120.447 120.400 0.075 0.000 2.133 77 D HA -0.264 4.376 4.640 -0.000 0.000 0.195 77 D C 2.069 178.290 176.300 -0.132 0.000 0.997 77 D CA 1.766 55.722 54.000 -0.073 0.000 0.840 77 D CB -0.901 39.928 40.800 0.049 0.000 0.947 77 D HN 0.428 nan 8.370 nan 0.000 0.452 78 F N 0.460 120.287 119.950 -0.205 0.000 2.102 78 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 78 F C 2.049 177.644 175.800 -0.343 0.000 1.105 78 F CA 1.354 59.165 58.000 -0.315 0.000 1.239 78 F CB -0.513 38.198 39.000 -0.482 0.000 0.991 78 F HN -0.068 nan 8.300 nan 0.000 0.474 79 Y N -0.222 120.014 120.300 -0.106 0.000 2.293 79 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 79 Y C 2.208 177.955 175.900 -0.255 0.000 1.137 79 Y CA 1.156 59.152 58.100 -0.174 0.000 1.202 79 Y CB -1.057 37.429 38.460 0.043 0.000 0.990 79 Y HN 0.184 nan 8.280 nan 0.000 0.537 80 L N 0.832 121.851 121.223 -0.339 0.000 2.017 80 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 80 L C 2.389 179.122 176.870 -0.229 0.000 1.073 80 L CA 1.894 56.507 54.840 -0.379 0.000 0.745 80 L CB -0.646 40.981 42.059 -0.720 0.000 0.894 80 L HN 0.139 nan 8.230 nan 0.000 0.432 81 K N -1.932 118.305 120.400 -0.272 0.000 2.057 81 K HA -0.275 4.045 4.320 -0.000 0.000 0.207 81 K C 2.288 178.747 176.600 -0.234 0.000 1.049 81 K CA 1.754 57.906 56.287 -0.226 0.000 0.931 81 K CB -0.485 31.882 32.500 -0.222 0.000 0.714 81 K HN 0.397 nan 8.250 nan 0.000 0.440 82 Y N 0.847 120.871 120.300 -0.460 0.000 2.128 82 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 82 Y C 2.037 177.859 175.900 -0.130 0.000 1.154 82 Y CA 1.977 59.865 58.100 -0.355 0.000 1.149 82 Y CB -0.520 37.656 38.460 -0.473 0.000 0.976 82 Y HN 0.177 nan 8.280 nan 0.000 0.505 83 A N -0.529 122.262 122.820 -0.048 0.000 1.902 83 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 83 A C 2.416 180.037 177.584 0.062 0.000 1.181 83 A CA 2.302 54.355 52.037 0.028 0.000 0.623 83 A CB -1.231 17.839 19.000 0.117 0.000 0.818 83 A HN 0.607 nan 8.150 nan 0.000 0.443 84 S N -0.826 114.862 115.700 -0.020 0.000 2.406 84 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 84 S C 1.081 175.666 174.600 -0.025 0.000 1.030 84 S CA 1.167 59.362 58.200 -0.008 0.000 0.958 84 S CB -0.129 63.051 63.200 -0.034 0.000 0.811 84 S HN 0.489 nan 8.310 nan 0.000 0.489 85 D N 0.513 120.862 120.400 -0.085 0.000 2.469 85 D HA 0.349 4.988 4.640 -0.000 0.000 0.240 85 D C 1.688 177.908 176.300 -0.133 0.000 1.087 85 D CA 0.299 54.245 54.000 -0.089 0.000 0.876 85 D CB 0.191 40.940 40.800 -0.085 0.000 1.160 85 D HN 0.350 nan 8.370 nan 0.000 0.497 86 L N -0.501 120.566 121.223 -0.259 0.000 2.467 86 L HA 0.142 4.482 4.340 -0.000 0.000 0.213 86 L C 1.159 177.749 176.870 -0.466 0.000 1.053 86 L CA -0.078 54.560 54.840 -0.337 0.000 0.847 86 L CB 0.057 41.925 42.059 -0.318 0.000 1.075 86 L HN 0.088 nan 8.230 nan 0.000 0.479 87 H N 1.812 120.376 119.070 -0.843 0.000 2.848 87 H HA -0.043 4.513 4.556 -0.000 0.000 0.341 87 H C -0.825 174.232 175.328 -0.453 0.000 1.060 87 H CA 0.060 55.632 56.048 -0.793 0.000 1.444 87 H CB 1.010 30.176 29.762 -0.995 0.000 1.446 87 H HN -0.017 nan 8.280 nan 0.000 0.583 88 D N 4.807 124.658 120.400 -0.917 0.000 2.441 88 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 88 D C 0.145 176.059 176.300 -0.643 0.000 1.156 88 D CA -0.146 53.518 54.000 -0.560 0.000 0.896 88 D CB -0.341 40.243 40.800 -0.360 0.000 1.028 88 D HN 0.491 nan 8.370 nan 0.000 0.509 89 Y N 1.192 121.341 120.300 -0.251 0.000 2.639 89 Y HA -0.133 4.417 4.550 -0.000 0.000 0.297 89 Y C 2.556 178.409 175.900 -0.077 0.000 1.151 89 Y CA 0.824 58.885 58.100 -0.065 0.000 1.335 89 Y CB 0.008 38.480 38.460 0.020 0.000 0.994 89 Y HN 0.404 nan 8.280 nan 0.000 0.548 90 S N -0.675 115.029 115.700 0.006 0.000 2.489 90 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 90 S C 1.897 176.473 174.600 -0.040 0.000 0.995 90 S CA 0.837 59.028 58.200 -0.015 0.000 0.934 90 S CB -0.023 63.161 63.200 -0.026 0.000 0.771 90 S HN 0.241 nan 8.310 nan 0.000 0.522 91 K N 2.528 122.878 120.400 -0.084 0.000 2.044 91 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 91 K C 0.445 177.029 176.600 -0.027 0.000 1.045 91 K CA 1.075 57.322 56.287 -0.067 0.000 0.951 91 K CB -0.004 32.435 32.500 -0.101 0.000 0.738 91 K HN 0.711 nan 8.250 nan 0.000 0.443 92 K N -1.419 118.981 120.400 -0.000 0.000 2.625 92 K HA 0.361 4.681 4.320 -0.000 0.000 0.284 92 K C -3.062 173.591 176.600 0.088 0.000 0.984 92 K CA -1.792 54.511 56.287 0.026 0.000 0.865 92 K CB 1.351 33.878 32.500 0.045 0.000 1.468 92 K HN -0.287 nan 8.250 nan 0.000 0.407 93 P HA 0.140 nan 4.420 nan 0.000 0.272 93 P C -1.192 176.060 177.300 -0.079 0.000 1.223 93 P CA -0.600 62.456 63.100 -0.074 0.000 0.784 93 P CB 0.430 31.877 31.700 -0.421 0.000 0.923 94 L N 3.054 124.163 121.223 -0.190 0.000 2.341 94 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 94 L C -1.404 175.339 176.870 -0.212 0.000 1.005 94 L CA -0.361 54.336 54.840 -0.239 0.000 0.818 94 L CB 0.465 42.204 42.059 -0.532 0.000 1.259 94 L HN 0.120 nan 8.230 nan 0.000 0.418 95 F N 5.000 124.962 119.950 0.019 0.000 2.450 95 F HA 0.570 5.097 4.527 -0.000 0.000 0.332 95 F C -0.255 175.592 175.800 0.078 0.000 1.093 95 F CA -0.489 57.565 58.000 0.090 0.000 1.003 95 F CB 1.694 40.766 39.000 0.119 0.000 1.151 95 F HN 0.345 nan 8.300 nan 0.000 0.474 96 L N 2.456 123.844 121.223 0.275 0.000 2.325 96 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 96 L C -0.343 176.624 176.870 0.161 0.000 1.004 96 L CA -0.283 54.666 54.840 0.182 0.000 0.823 96 L CB 1.366 43.532 42.059 0.178 0.000 1.236 96 L HN 0.626 nan 8.230 nan 0.000 0.415 97 S N 5.948 121.695 115.700 0.078 0.000 2.480 97 S HA 0.624 5.094 4.470 -0.000 0.000 0.286 97 S C -0.414 174.189 174.600 0.005 0.000 1.180 97 S CA -0.757 57.469 58.200 0.044 0.000 1.075 97 S CB 0.608 63.813 63.200 0.009 0.000 0.996 97 S HN 0.542 nan 8.310 nan 0.000 0.487 98 I N 1.853 122.424 120.570 0.001 0.000 2.530 98 I HA 0.739 4.909 4.170 -0.000 0.000 0.297 98 I C -0.341 175.757 176.117 -0.032 0.000 1.011 98 I CA -0.536 60.755 61.300 -0.016 0.000 1.107 98 I CB 2.284 40.251 38.000 -0.054 0.000 1.285 98 I HN 0.523 nan 8.210 nan 0.000 0.436 99 S N 4.130 119.815 115.700 -0.025 0.000 2.359 99 S HA 0.505 4.975 4.470 -0.000 0.000 0.148 99 S C 0.111 174.707 174.600 -0.007 0.000 1.610 99 S CA -0.357 57.834 58.200 -0.015 0.000 1.274 99 S CB -0.155 63.034 63.200 -0.018 0.000 1.380 99 S HN 1.123 nan 8.310 nan 0.000 0.380 100 G N 1.353 110.140 108.800 -0.021 0.000 2.554 100 G HA2 0.314 4.274 3.960 -0.000 0.000 0.238 100 G HA3 0.314 4.274 3.960 -0.000 0.000 0.238 100 G C 0.685 175.597 174.900 0.021 0.000 1.259 100 G CA -0.437 44.647 45.100 -0.028 0.000 0.843 100 G HN 0.673 nan 8.290 nan 0.000 0.582 101 L N 0.724 121.952 121.223 0.008 0.000 2.591 101 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 101 L C 1.162 178.061 176.870 0.048 0.000 1.133 101 L CA 0.355 55.213 54.840 0.031 0.000 0.880 101 L CB -0.605 41.461 42.059 0.013 0.000 1.033 101 L HN 0.623 nan 8.230 nan 0.000 0.450 102 S N -3.429 112.274 115.700 0.004 0.000 2.625 102 S HA 0.203 4.673 4.470 -0.000 0.000 0.271 102 S C 0.182 174.591 174.600 -0.318 0.000 1.161 102 S CA -0.472 57.696 58.200 -0.053 0.000 0.820 102 S CB 1.895 65.056 63.200 -0.065 0.000 1.137 102 S HN -0.247 nan 8.310 nan 0.000 0.470 103 V N 1.702 121.276 119.914 -0.566 0.000 2.343 103 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 103 V C 2.636 178.484 176.094 -0.410 0.000 1.051 103 V CA 2.737 64.552 62.300 -0.809 0.000 1.036 103 V CB -1.137 30.246 31.823 -0.734 0.000 0.654 103 V HN 1.000 nan 8.190 nan 0.000 0.451 104 E N -0.258 119.788 120.200 -0.257 0.000 2.110 104 E HA -0.343 4.007 4.350 -0.000 0.000 0.193 104 E C 2.100 178.596 176.600 -0.173 0.000 0.988 104 E CA 1.904 58.198 56.400 -0.176 0.000 0.804 104 E CB -0.551 29.079 29.700 -0.117 0.000 0.745 104 E HN 0.823 nan 8.360 nan 0.000 0.458 105 E N 1.122 121.219 120.200 -0.170 0.000 2.051 105 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 105 E C 2.031 178.505 176.600 -0.210 0.000 0.991 105 E CA 1.186 57.492 56.400 -0.157 0.000 0.799 105 E CB 0.028 29.661 29.700 -0.112 0.000 0.748 105 E HN 0.207 nan 8.360 nan 0.000 0.449 106 N N 0.295 118.853 118.700 -0.237 0.000 2.104 106 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 106 N C 1.939 177.279 175.510 -0.282 0.000 1.024 106 N CA 1.300 54.192 53.050 -0.264 0.000 0.853 106 N CB -0.337 37.990 38.487 -0.266 0.000 1.008 106 N HN 0.084 nan 8.380 nan 0.000 0.424 107 V N 1.750 121.512 119.914 -0.254 0.000 2.343 107 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 107 V C 2.464 178.448 176.094 -0.184 0.000 1.051 107 V CA 1.759 63.936 62.300 -0.204 0.000 1.036 107 V CB -0.959 30.763 31.823 -0.167 0.000 0.654 107 V HN 0.293 nan 8.190 nan 0.000 0.451 108 A N -0.459 122.248 122.820 -0.189 0.000 1.883 108 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 108 A C 2.252 179.671 177.584 -0.276 0.000 1.186 108 A CA 2.482 54.411 52.037 -0.180 0.000 0.624 108 A CB -0.500 18.406 19.000 -0.156 0.000 0.822 108 A HN 0.502 nan 8.150 nan 0.000 0.444 109 M N -0.248 119.083 119.600 -0.448 0.000 2.086 109 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 109 M C 2.253 178.265 176.300 -0.480 0.000 1.067 109 M CA 1.968 56.757 55.300 -0.852 0.000 1.116 109 M CB -0.631 31.366 32.600 -1.006 0.000 1.348 109 M HN 0.486 nan 8.290 nan 0.000 0.407 110 V N -1.439 118.290 119.914 -0.308 0.000 2.626 110 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 110 V C 2.069 178.200 176.094 0.062 0.000 1.067 110 V CA 1.504 63.700 62.300 -0.173 0.000 1.081 110 V CB -0.978 30.636 31.823 -0.349 0.000 0.686 110 V HN 0.396 nan 8.190 nan 0.000 0.468 111 R N 0.333 120.832 120.500 -0.002 0.000 2.105 111 R HA -0.064 4.276 4.340 -0.000 0.000 0.239 111 R C 2.589 178.946 176.300 0.095 0.000 1.135 111 R CA 2.017 58.146 56.100 0.048 0.000 0.967 111 R CB -0.325 29.977 30.300 0.004 0.000 0.861 111 R HN 0.523 nan 8.270 nan 0.000 0.442 112 R N -0.161 120.409 120.500 0.116 0.000 2.173 112 R HA 0.001 4.341 4.340 -0.000 0.000 0.208 112 R C 2.078 178.560 176.300 0.304 0.000 1.035 112 R CA 0.291 56.522 56.100 0.219 0.000 1.004 112 R CB -0.136 30.360 30.300 0.326 0.000 0.917 112 R HN 0.067 nan 8.270 nan 0.000 0.462 113 L N 0.966 122.413 121.223 0.373 0.000 2.093 113 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 113 L C 2.172 179.243 176.870 0.335 0.000 1.085 113 L CA 1.635 56.705 54.840 0.384 0.000 0.755 113 L CB -0.641 41.642 42.059 0.374 0.000 0.904 113 L HN 0.110 nan 8.230 nan 0.000 0.435 114 A N 0.908 123.930 122.820 0.336 0.000 1.884 114 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 114 A C 0.051 177.660 177.584 0.043 0.000 1.197 114 A CA 2.407 54.518 52.037 0.124 0.000 0.637 114 A CB -2.356 16.659 19.000 0.025 0.000 0.827 114 A HN 0.498 nan 8.150 nan 0.000 0.450 115 P HA -0.093 nan 4.420 nan 0.000 0.218 115 P C 1.565 178.879 177.300 0.023 0.000 1.148 115 P CA 1.591 64.706 63.100 0.025 0.000 0.822 115 P CB -0.283 31.435 31.700 0.031 0.000 0.784 116 V N 0.592 120.540 119.914 0.055 0.000 2.453 116 V HA -0.152 3.967 4.120 -0.000 0.000 0.247 116 V C 2.824 178.942 176.094 0.039 0.000 1.048 116 V CA 1.890 64.215 62.300 0.042 0.000 1.049 116 V CB -1.725 30.135 31.823 0.063 0.000 0.672 116 V HN 0.089 nan 8.190 nan 0.000 0.457 117 A N -0.376 122.497 122.820 0.088 0.000 1.883 117 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 117 A C 2.196 179.782 177.584 0.002 0.000 1.186 117 A CA 2.141 54.227 52.037 0.081 0.000 0.624 117 A CB -0.527 18.566 19.000 0.155 0.000 0.822 117 A HN 0.614 nan 8.150 nan 0.000 0.444 118 Q N -1.260 118.524 119.800 -0.027 0.000 2.061 118 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 118 Q C 2.181 178.146 176.000 -0.059 0.000 0.984 118 Q CA 1.840 57.614 55.803 -0.048 0.000 0.846 118 Q CB -0.156 28.553 28.738 -0.050 0.000 0.902 118 Q HN 0.748 nan 8.270 nan 0.000 0.421 119 E N 0.289 120.453 120.200 -0.059 0.000 2.076 119 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 119 E C 1.337 177.851 176.600 -0.143 0.000 0.979 119 E CA 1.135 57.485 56.400 -0.083 0.000 0.807 119 E CB 0.337 29.998 29.700 -0.064 0.000 0.761 119 E HN -0.001 nan 8.360 nan 0.000 0.454 120 K N -1.642 118.652 120.400 -0.178 0.000 2.370 120 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 120 K C 1.014 177.345 176.600 -0.448 0.000 1.070 120 K CA 0.722 56.778 56.287 -0.385 0.000 0.998 120 K CB 1.036 33.302 32.500 -0.391 0.000 0.911 120 K HN 0.232 nan 8.250 nan 0.000 0.533 121 G N 1.982 110.679 108.800 -0.172 0.000 2.141 121 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 121 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 121 G C 0.201 175.167 174.900 0.110 0.000 0.982 121 G CA 0.378 45.473 45.100 -0.008 0.000 0.662 121 G HN 0.191 nan 8.290 nan 0.000 0.527 122 V N 0.692 120.659 119.914 0.088 0.000 2.788 122 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 122 V C 0.755 176.909 176.094 0.101 0.000 1.069 122 V CA 0.249 62.639 62.300 0.149 0.000 1.173 122 V CB 0.862 32.810 31.823 0.208 0.000 0.925 122 V HN 0.354 nan 8.190 nan 0.000 0.492 123 L N 6.856 128.067 121.223 -0.021 0.000 2.296 123 L HA 0.457 4.796 4.340 -0.000 0.000 0.286 123 L C -0.355 176.702 176.870 0.312 0.000 1.023 123 L CA -0.721 54.163 54.840 0.074 0.000 0.812 123 L CB 1.596 43.469 42.059 -0.309 0.000 1.223 123 L HN 0.617 nan 8.230 nan 0.000 0.421 124 L N 3.795 125.252 121.223 0.390 0.000 2.360 124 L HA 0.250 4.590 4.340 -0.000 0.000 0.276 124 L C 0.018 177.135 176.870 0.412 0.000 1.121 124 L CA 0.475 55.490 54.840 0.291 0.000 0.845 124 L CB 0.791 42.848 42.059 -0.003 0.000 1.143 124 L HN 0.603 nan 8.230 nan 0.000 0.452 125 E N 4.745 125.150 120.200 0.341 0.000 2.114 125 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 125 E C -1.451 175.195 176.600 0.076 0.000 0.896 125 E CA -0.894 55.654 56.400 0.246 0.000 0.750 125 E CB 1.176 31.066 29.700 0.316 0.000 1.121 125 E HN 0.654 nan 8.360 nan 0.000 0.413 126 L N 5.465 126.702 121.223 0.022 0.000 2.278 126 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 126 L C -0.600 176.254 176.870 -0.027 0.000 1.072 126 L CA -0.262 54.565 54.840 -0.023 0.000 0.819 126 L CB 0.756 42.800 42.059 -0.024 0.000 1.176 126 L HN 0.416 nan 8.230 nan 0.000 0.435 127 N N 5.479 124.161 118.700 -0.031 0.000 2.415 127 N HA 0.169 4.909 4.740 -0.000 0.000 0.246 127 N C -0.264 175.207 175.510 -0.065 0.000 1.078 127 N CA 0.019 53.041 53.050 -0.047 0.000 0.942 127 N CB 0.381 38.845 38.487 -0.039 0.000 1.140 127 N HN 0.765 nan 8.380 nan 0.000 0.501 128 L N 2.155 123.315 121.223 -0.105 0.000 2.928 128 L HA 0.193 4.533 4.340 -0.000 0.000 0.246 128 L C 0.518 177.254 176.870 -0.223 0.000 1.239 128 L CA -0.044 54.695 54.840 -0.168 0.000 1.035 128 L CB -0.101 41.855 42.059 -0.172 0.000 1.360 128 L HN 0.544 nan 8.230 nan 0.000 0.529 129 S N -3.003 112.579 115.700 -0.195 0.000 3.067 129 S HA 0.028 4.498 4.470 -0.000 0.000 0.253 129 S C 0.147 174.635 174.600 -0.187 0.000 0.942 129 S CA -0.538 57.511 58.200 -0.251 0.000 1.197 129 S CB -0.456 62.593 63.200 -0.252 0.000 1.143 129 S HN 0.274 nan 8.310 nan 0.000 0.638 130 C N 5.357 124.578 119.300 -0.131 0.000 2.638 130 C HA 0.435 4.895 4.460 -0.000 0.000 0.410 130 C C -1.314 173.623 174.990 -0.087 0.000 1.404 130 C CA -0.851 58.117 59.018 -0.083 0.000 1.651 130 C CB 0.305 28.014 27.740 -0.053 0.000 2.495 130 C HN 0.503 nan 8.230 nan 0.000 0.606 131 P HA 0.177 nan 4.420 nan 0.000 0.272 131 P C 0.187 177.486 177.300 -0.001 0.000 1.408 131 P CA 0.528 63.606 63.100 -0.037 0.000 0.996 131 P CB 0.077 31.770 31.700 -0.013 0.000 1.481 132 N N -0.709 117.992 118.700 0.001 0.000 2.181 132 N HA 0.087 4.827 4.740 -0.000 0.000 0.207 132 N C -0.034 175.485 175.510 0.015 0.000 1.182 132 N CA 0.136 53.199 53.050 0.021 0.000 0.893 132 N CB 1.159 39.666 38.487 0.033 0.000 1.032 132 N HN -0.025 nan 8.380 nan 0.000 0.513 133 V N 3.799 123.715 119.914 0.003 0.000 2.408 133 V HA 0.242 4.362 4.120 -0.000 0.000 0.267 133 V C -2.073 174.020 176.094 -0.001 0.000 1.047 133 V CA -1.462 60.840 62.300 0.003 0.000 0.937 133 V CB 1.000 32.823 31.823 0.000 0.000 0.999 133 V HN -0.065 nan 8.190 nan 0.000 0.472 134 P HA 0.166 nan 4.420 nan 0.000 0.261 134 P C 0.985 178.279 177.300 -0.009 0.000 1.183 134 P CA 1.283 64.380 63.100 -0.005 0.000 0.761 134 P CB 0.468 32.168 31.700 -0.000 0.000 0.785 135 G N 1.999 110.789 108.800 -0.017 0.000 2.162 135 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 135 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 135 G C 0.032 174.923 174.900 -0.014 0.000 0.976 135 G CA -0.169 44.921 45.100 -0.017 0.000 0.655 135 G HN 0.535 nan 8.290 nan 0.000 0.533 136 K N 1.337 121.727 120.400 -0.016 0.000 2.530 136 K HA 0.350 4.670 4.320 -0.000 0.000 0.230 136 K C -2.411 174.169 176.600 -0.033 0.000 1.002 136 K CA -1.392 54.884 56.287 -0.019 0.000 1.014 136 K CB 2.512 35.005 32.500 -0.012 0.000 1.286 136 K HN 0.255 nan 8.250 nan 0.000 0.480 137 P HA 0.098 nan 4.420 nan 0.000 0.272 137 P C -0.582 176.663 177.300 -0.092 0.000 1.223 137 P CA -0.448 62.627 63.100 -0.042 0.000 0.784 137 P CB 0.653 32.340 31.700 -0.021 0.000 0.923 138 Q N 0.463 120.182 119.800 -0.135 0.000 2.339 138 Q HA -0.018 4.322 4.340 -0.000 0.000 0.308 138 Q C 1.350 177.176 176.000 -0.290 0.000 1.097 138 Q CA 0.205 55.833 55.803 -0.292 0.000 1.007 138 Q CB -0.236 28.129 28.738 -0.621 0.000 1.051 138 Q HN 0.155 nan 8.270 nan 0.000 0.381 139 V N 2.472 122.203 119.914 -0.306 0.000 2.324 139 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 139 V C 1.649 177.552 176.094 -0.319 0.000 1.060 139 V CA 2.323 64.402 62.300 -0.368 0.000 1.042 139 V CB -0.691 30.773 31.823 -0.598 0.000 0.650 139 V HN 0.943 nan 8.190 nan 0.000 0.450 140 A N -2.217 120.424 122.820 -0.298 0.000 2.259 140 A HA 0.013 4.333 4.320 -0.000 0.000 0.208 140 A C 1.648 179.170 177.584 -0.103 0.000 1.201 140 A CA 0.283 52.227 52.037 -0.155 0.000 0.824 140 A CB -0.498 18.474 19.000 -0.047 0.000 0.838 140 A HN 0.565 nan 8.150 nan 0.000 0.485 141 Y N -0.246 119.884 120.300 -0.283 0.000 2.490 141 Y HA 0.144 4.694 4.550 -0.000 0.000 0.281 141 Y C 0.335 175.905 175.900 -0.549 0.000 1.174 141 Y CA -0.707 57.163 58.100 -0.383 0.000 1.295 141 Y CB 0.157 38.479 38.460 -0.229 0.000 1.062 141 Y HN 0.312 nan 8.280 nan 0.000 0.522 142 D N -0.635 119.568 120.400 -0.328 0.000 2.454 142 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 142 D C 0.270 176.428 176.300 -0.237 0.000 1.129 142 D CA -0.437 53.399 54.000 -0.272 0.000 0.877 142 D CB 0.193 40.915 40.800 -0.131 0.000 1.082 142 D HN -0.091 nan 8.370 nan 0.000 0.537 143 F N 1.731 121.706 119.950 0.041 0.000 2.293 143 F HA -0.029 4.497 4.527 -0.000 0.000 0.300 143 F C 2.251 178.083 175.800 0.054 0.000 1.086 143 F CA 0.513 58.543 58.000 0.049 0.000 1.375 143 F CB -0.157 38.870 39.000 0.044 0.000 1.045 143 F HN 0.369 nan 8.300 nan 0.000 0.516 144 E N 0.571 120.883 120.200 0.187 0.000 2.107 144 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 144 E C 2.272 178.943 176.600 0.117 0.000 0.982 144 E CA 1.139 57.625 56.400 0.144 0.000 0.809 144 E CB -0.470 29.297 29.700 0.111 0.000 0.756 144 E HN 0.190 nan 8.360 nan 0.000 0.459 145 A N 0.819 123.677 122.820 0.064 0.000 1.902 145 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 145 A C 2.341 179.933 177.584 0.012 0.000 1.181 145 A CA 1.913 53.977 52.037 0.045 0.000 0.623 145 A CB -0.699 18.266 19.000 -0.059 0.000 0.818 145 A HN 0.447 nan 8.150 nan 0.000 0.443 146 M N -0.815 118.764 119.600 -0.035 0.000 2.082 146 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 146 M C 2.360 178.711 176.300 0.085 0.000 1.069 146 M CA 2.329 57.617 55.300 -0.019 0.000 1.102 146 M CB -0.231 32.419 32.600 0.084 0.000 1.336 146 M HN 0.485 nan 8.290 nan 0.000 0.404 147 R N -0.786 119.815 120.500 0.169 0.000 2.081 147 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 147 R C 1.813 178.231 176.300 0.197 0.000 1.131 147 R CA 2.242 58.484 56.100 0.236 0.000 0.960 147 R CB -0.431 30.032 30.300 0.272 0.000 0.856 147 R HN 0.428 nan 8.270 nan 0.000 0.436 148 T N 0.175 114.842 114.554 0.187 0.000 2.708 148 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 148 T C 1.401 176.196 174.700 0.158 0.000 1.037 148 T CA 1.446 63.649 62.100 0.172 0.000 1.146 148 T CB -0.409 68.562 68.868 0.171 0.000 0.865 148 T HN 0.255 nan 8.240 nan 0.000 0.435 149 Y N 1.418 121.691 120.300 -0.045 0.000 2.128 149 Y HA -0.047 4.502 4.550 -0.000 0.000 0.284 149 Y C 2.229 178.037 175.900 -0.154 0.000 1.154 149 Y CA 0.586 58.631 58.100 -0.091 0.000 1.149 149 Y CB -0.778 37.629 38.460 -0.090 0.000 0.976 149 Y HN 0.169 nan 8.280 nan 0.000 0.505 150 L N -0.810 120.359 121.223 -0.091 0.000 2.109 150 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 150 L C 2.378 179.001 176.870 -0.412 0.000 1.086 150 L CA 1.129 55.706 54.840 -0.438 0.000 0.760 150 L CB -0.606 40.808 42.059 -1.075 0.000 0.910 150 L HN 0.237 nan 8.230 nan 0.000 0.437 151 Q N -0.485 119.241 119.800 -0.124 0.000 2.030 151 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 151 Q C 2.369 178.420 176.000 0.086 0.000 0.986 151 Q CA 1.430 57.351 55.803 0.197 0.000 0.843 151 Q CB -0.080 28.811 28.738 0.255 0.000 0.904 151 Q HN 0.449 nan 8.270 nan 0.000 0.420 152 Q N -0.164 119.642 119.800 0.010 0.000 2.079 152 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 152 Q C 2.314 178.271 176.000 -0.071 0.000 0.974 152 Q CA 1.039 56.821 55.803 -0.035 0.000 0.840 152 Q CB -0.308 28.376 28.738 -0.089 0.000 0.898 152 Q HN 0.251 nan 8.270 nan 0.000 0.430 153 V N 0.885 120.721 119.914 -0.129 0.000 2.343 153 V HA -0.235 3.884 4.120 -0.000 0.000 0.247 153 V C 2.368 178.382 176.094 -0.134 0.000 1.051 153 V CA 1.856 64.023 62.300 -0.222 0.000 1.036 153 V CB -0.645 30.939 31.823 -0.398 0.000 0.654 153 V HN 0.279 nan 8.190 nan 0.000 0.451 154 S N -0.030 115.682 115.700 0.020 0.000 2.359 154 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 154 S C 1.873 176.567 174.600 0.156 0.000 1.035 154 S CA 1.918 60.246 58.200 0.214 0.000 1.018 154 S CB -0.432 62.970 63.200 0.337 0.000 0.876 154 S HN 0.441 nan 8.310 nan 0.000 0.448 155 L N 1.553 122.839 121.223 0.105 0.000 2.056 155 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 155 L C 2.281 179.183 176.870 0.053 0.000 1.078 155 L CA 1.858 56.744 54.840 0.078 0.000 0.749 155 L CB -0.915 41.181 42.059 0.062 0.000 0.901 155 L HN 0.247 nan 8.230 nan 0.000 0.433 156 A N -2.162 120.677 122.820 0.032 0.000 2.016 156 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 156 A C 2.108 179.742 177.584 0.083 0.000 1.162 156 A CA 1.435 53.487 52.037 0.026 0.000 0.662 156 A CB -0.724 18.263 19.000 -0.023 0.000 0.812 156 A HN 0.575 nan 8.150 nan 0.000 0.450 157 Y N -0.527 119.728 120.300 -0.075 0.000 2.266 157 Y HA 0.315 4.865 4.550 -0.000 0.000 0.294 157 Y C 1.840 177.742 175.900 0.003 0.000 1.127 157 Y CA 0.856 58.916 58.100 -0.067 0.000 1.140 157 Y CB -0.276 38.081 38.460 -0.173 0.000 1.071 157 Y HN 0.470 nan 8.280 nan 0.000 0.525 158 G N 0.911 109.743 108.800 0.053 0.000 2.166 158 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 158 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 158 G C -0.236 174.623 174.900 -0.069 0.000 0.986 158 G CA 0.709 45.810 45.100 0.001 0.000 0.683 158 G HN 0.377 nan 8.290 nan 0.000 0.527 159 L N 0.191 121.324 121.223 -0.150 0.000 2.327 159 L HA 0.583 4.923 4.340 -0.000 0.000 0.258 159 L C -2.006 174.994 176.870 0.217 0.000 1.024 159 L CA -2.749 52.000 54.840 -0.151 0.000 0.825 159 L CB 2.361 44.073 42.059 -0.577 0.000 1.386 159 L HN -0.161 nan 8.230 nan 0.000 0.417 160 P HA 0.134 nan 4.420 nan 0.000 0.268 160 P C -1.284 176.329 177.300 0.523 0.000 1.205 160 P CA 0.330 63.609 63.100 0.297 0.000 0.771 160 P CB 0.336 32.166 31.700 0.217 0.000 0.858 161 F N -0.517 119.541 119.950 0.180 0.000 2.789 161 F HA 0.839 5.366 4.527 -0.000 0.000 0.319 161 F C -0.659 174.956 175.800 -0.309 0.000 1.168 161 F CA -1.078 56.975 58.000 0.089 0.000 0.934 161 F CB 0.883 39.917 39.000 0.058 0.000 1.375 161 F HN 0.456 nan 8.300 nan 0.000 0.480 162 G N -0.040 108.370 108.800 -0.651 0.000 2.630 162 G HA2 0.656 4.616 3.960 -0.000 0.000 0.296 162 G HA3 0.656 4.616 3.960 -0.000 0.000 0.296 162 G C -2.296 172.167 174.900 -0.727 0.000 1.285 162 G CA -1.218 42.854 45.100 -1.714 0.000 0.958 162 G HN 0.726 nan 8.290 nan 0.000 0.479 163 V N 0.348 119.875 119.914 -0.645 0.000 2.531 163 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 163 V C -0.375 175.588 176.094 -0.218 0.000 1.034 163 V CA -1.034 61.099 62.300 -0.278 0.000 0.865 163 V CB 1.726 33.424 31.823 -0.208 0.000 0.995 163 V HN 0.743 nan 8.190 nan 0.000 0.424 164 K N 5.541 125.866 120.400 -0.124 0.000 2.285 164 K HA 0.509 4.829 4.320 -0.000 0.000 0.286 164 K C -0.417 176.109 176.600 -0.125 0.000 1.072 164 K CA -0.078 56.154 56.287 -0.093 0.000 0.913 164 K CB 0.442 32.913 32.500 -0.049 0.000 1.067 164 K HN 0.498 nan 8.250 nan 0.000 0.479 165 M N 6.232 125.744 119.600 -0.147 0.000 2.478 165 M HA 0.410 4.890 4.480 -0.000 0.000 0.327 165 M C -2.190 173.997 176.300 -0.188 0.000 1.187 165 M CA -2.710 52.487 55.300 -0.171 0.000 1.022 165 M CB 1.098 33.562 32.600 -0.227 0.000 1.629 165 M HN 0.493 nan 8.290 nan 0.000 0.461 166 P HA 0.346 nan 4.420 nan 0.000 0.279 166 P C -2.767 174.338 177.300 -0.325 0.000 1.252 166 P CA -1.465 61.418 63.100 -0.361 0.000 0.811 166 P CB -0.342 30.915 31.700 -0.738 0.000 1.035 167 P HA 0.159 nan 4.420 nan 0.000 0.276 167 P C -1.020 176.065 177.300 -0.359 0.000 1.230 167 P CA 0.403 63.393 63.100 -0.183 0.000 0.776 167 P CB 0.189 31.808 31.700 -0.135 0.000 0.888 168 Y N 0.992 121.250 120.300 -0.070 0.000 2.534 168 Y HA 0.458 5.008 4.550 -0.000 0.000 0.329 168 Y C 0.899 176.376 175.900 -0.705 0.000 1.154 168 Y CA -0.499 57.504 58.100 -0.161 0.000 1.192 168 Y CB 1.148 39.667 38.460 0.099 0.000 1.275 168 Y HN 0.221 nan 8.280 nan 0.000 0.491 169 F N -0.527 119.444 119.950 0.034 0.000 2.825 169 F HA 0.235 4.761 4.527 -0.000 0.000 0.322 169 F C -0.474 175.195 175.800 -0.218 0.000 1.127 169 F CA -0.352 57.614 58.000 -0.057 0.000 1.164 169 F CB 0.945 39.951 39.000 0.010 0.000 1.101 169 F HN 0.326 nan 8.300 nan 0.000 0.529 170 D N 0.546 120.730 120.400 -0.360 0.000 2.970 170 D HA 0.257 4.897 4.640 -0.000 0.000 0.230 170 D C 0.881 176.839 176.300 -0.571 0.000 1.276 170 D CA -0.258 53.510 54.000 -0.387 0.000 0.910 170 D CB 1.474 41.973 40.800 -0.502 0.000 1.590 170 D HN -0.141 nan 8.370 nan 0.000 0.551 171 I N 2.571 122.946 120.570 -0.325 0.000 2.208 171 I HA -0.203 3.966 4.170 -0.000 0.000 0.245 171 I C 2.366 178.408 176.117 -0.124 0.000 1.097 171 I CA 1.315 62.535 61.300 -0.135 0.000 1.363 171 I CB -1.521 36.476 38.000 -0.006 0.000 1.051 171 I HN 0.530 nan 8.210 nan 0.000 0.413 172 A N 0.063 122.781 122.820 -0.171 0.000 1.933 172 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 172 A C 2.174 179.713 177.584 -0.075 0.000 1.175 172 A CA 1.545 53.509 52.037 -0.123 0.000 0.628 172 A CB -1.138 17.790 19.000 -0.121 0.000 0.814 172 A HN 0.541 nan 8.150 nan 0.000 0.444 173 H N -2.334 116.635 119.070 -0.168 0.000 2.357 173 H HA -0.093 4.462 4.556 -0.000 0.000 0.301 173 H C 1.852 176.973 175.328 -0.345 0.000 1.082 173 H CA 1.123 57.061 56.048 -0.184 0.000 1.342 173 H CB -0.152 29.584 29.762 -0.043 0.000 1.389 173 H HN 0.513 nan 8.280 nan 0.000 0.511 174 F N 1.502 121.340 119.950 -0.185 0.000 2.095 174 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 174 F C 2.133 177.694 175.800 -0.397 0.000 1.104 174 F CA 1.072 58.840 58.000 -0.385 0.000 1.232 174 F CB -0.663 38.142 39.000 -0.326 0.000 0.987 174 F HN 0.148 nan 8.300 nan 0.000 0.475 175 D N -0.530 119.828 120.400 -0.071 0.000 2.097 175 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 175 D C 2.311 178.496 176.300 -0.191 0.000 0.989 175 D CA 2.031 55.956 54.000 -0.126 0.000 0.827 175 D CB -0.788 39.956 40.800 -0.093 0.000 0.966 175 D HN 0.200 nan 8.370 nan 0.000 0.456 176 T N 0.624 115.006 114.554 -0.286 0.000 2.737 176 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 176 T C 2.019 176.423 174.700 -0.492 0.000 1.038 176 T CA 1.486 63.301 62.100 -0.475 0.000 1.144 176 T CB -0.319 68.065 68.868 -0.807 0.000 0.866 176 T HN 0.184 nan 8.240 nan 0.000 0.434 177 A N 1.489 124.046 122.820 -0.437 0.000 1.902 177 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 177 A C 2.625 180.306 177.584 0.162 0.000 1.181 177 A CA 1.824 53.844 52.037 -0.028 0.000 0.623 177 A CB -1.077 18.007 19.000 0.141 0.000 0.818 177 A HN 0.504 nan 8.150 nan 0.000 0.443 178 A N -0.280 122.591 122.820 0.084 0.000 1.930 178 A HA 0.229 4.548 4.320 -0.000 0.000 0.217 178 A C 2.470 180.082 177.584 0.047 0.000 1.175 178 A CA 1.847 53.955 52.037 0.119 0.000 0.627 178 A CB -0.906 18.027 19.000 -0.112 0.000 0.815 178 A HN 1.010 nan 8.150 nan 0.000 0.443 179 A N -0.386 122.414 122.820 -0.033 0.000 1.902 179 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 179 A C 2.216 179.802 177.584 0.003 0.000 1.181 179 A CA 1.763 53.776 52.037 -0.040 0.000 0.623 179 A CB -0.944 18.006 19.000 -0.083 0.000 0.818 179 A HN 0.370 nan 8.150 nan 0.000 0.443 180 V N 0.216 120.154 119.914 0.039 0.000 2.255 180 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 180 V C 2.579 178.836 176.094 0.272 0.000 1.051 180 V CA 2.121 64.516 62.300 0.159 0.000 1.018 180 V CB -0.868 31.081 31.823 0.209 0.000 0.641 180 V HN 0.586 nan 8.190 nan 0.000 0.445 181 L N 0.279 121.642 121.223 0.233 0.000 2.079 181 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 181 L C 2.282 179.265 176.870 0.188 0.000 1.081 181 L CA 1.501 56.482 54.840 0.236 0.000 0.752 181 L CB -0.716 41.439 42.059 0.160 0.000 0.896 181 L HN 0.395 nan 8.230 nan 0.000 0.433 182 N N 0.056 118.809 118.700 0.088 0.000 2.512 182 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 182 N C 1.422 176.893 175.510 -0.065 0.000 1.073 182 N CA 0.700 53.757 53.050 0.012 0.000 0.911 182 N CB -0.025 38.455 38.487 -0.013 0.000 0.964 182 N HN 0.473 nan 8.380 nan 0.000 0.447 183 E N -0.744 119.368 120.200 -0.147 0.000 2.418 183 E HA -0.019 4.331 4.350 -0.000 0.000 0.197 183 E C -0.516 175.668 176.600 -0.692 0.000 1.026 183 E CA 0.467 56.586 56.400 -0.469 0.000 0.862 183 E CB 0.080 29.362 29.700 -0.697 0.000 0.799 183 E HN 0.225 nan 8.360 nan 0.000 0.518 184 F N 0.771 120.716 119.950 -0.009 0.000 2.430 184 F HA 0.235 4.762 4.527 -0.000 0.000 0.362 184 F C -1.655 174.114 175.800 -0.052 0.000 1.103 184 F CA -2.575 55.418 58.000 -0.012 0.000 1.045 184 F CB 1.516 40.513 39.000 -0.004 0.000 1.276 184 F HN -0.143 nan 8.300 nan 0.000 0.444 185 P HA -0.125 nan 4.420 nan 0.000 0.222 185 P C 1.450 178.764 177.300 0.024 0.000 1.147 185 P CA 1.233 64.353 63.100 0.034 0.000 0.790 185 P CB 0.518 32.234 31.700 0.028 0.000 0.780 186 L N -0.870 120.386 121.223 0.054 0.000 2.376 186 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 186 L C 0.896 177.590 176.870 -0.294 0.000 1.133 186 L CA 0.295 55.146 54.840 0.018 0.000 0.816 186 L CB -0.397 41.804 42.059 0.238 0.000 0.933 186 L HN -0.236 nan 8.230 nan 0.000 0.449 187 V N 1.803 121.467 119.914 -0.416 0.000 2.381 187 V HA 0.017 4.137 4.120 -0.000 0.000 0.257 187 V C 1.018 176.920 176.094 -0.321 0.000 1.057 187 V CA 0.165 62.081 62.300 -0.640 0.000 1.013 187 V CB 0.547 32.065 31.823 -0.508 0.000 1.069 187 V HN 0.251 nan 8.190 nan 0.000 0.484 188 K N 4.323 124.560 120.400 -0.270 0.000 2.334 188 K HA 0.230 4.550 4.320 -0.000 0.000 0.195 188 K C 0.120 176.737 176.600 0.027 0.000 1.045 188 K CA 0.578 56.840 56.287 -0.041 0.000 1.004 188 K CB 0.457 33.020 32.500 0.105 0.000 0.837 188 K HN 0.668 nan 8.250 nan 0.000 0.510 189 F N -1.679 118.125 119.950 -0.243 0.000 2.613 189 F HA 0.620 5.147 4.527 -0.000 0.000 0.310 189 F C -0.927 174.649 175.800 -0.373 0.000 1.085 189 F CA -1.511 56.256 58.000 -0.388 0.000 0.945 189 F CB 1.281 39.802 39.000 -0.799 0.000 1.298 189 F HN -0.376 nan 8.300 nan 0.000 0.455 190 V N 1.734 121.524 119.914 -0.206 0.000 2.483 190 V HA 0.455 4.575 4.120 -0.000 0.000 0.297 190 V C -0.585 175.440 176.094 -0.115 0.000 1.027 190 V CA -0.564 61.598 62.300 -0.230 0.000 0.855 190 V CB 1.663 33.371 31.823 -0.192 0.000 0.995 190 V HN 0.944 nan 8.190 nan 0.000 0.424 191 T N 4.144 118.642 114.554 -0.094 0.000 2.733 191 T HA 0.346 4.696 4.350 -0.000 0.000 0.294 191 T C -0.257 174.424 174.700 -0.032 0.000 0.956 191 T CA -0.163 61.955 62.100 0.029 0.000 0.987 191 T CB 0.348 69.276 68.868 0.100 0.000 0.920 191 T HN 0.718 nan 8.240 nan 0.000 0.470 192 C N 4.698 124.007 119.300 0.014 0.000 2.301 192 C HA 0.804 5.264 4.460 -0.000 0.000 0.323 192 C C 0.325 175.371 174.990 0.092 0.000 1.265 192 C CA -0.952 58.075 59.018 0.015 0.000 1.503 192 C CB -0.643 27.118 27.740 0.034 0.000 2.195 192 C HN 0.831 nan 8.230 nan 0.000 0.477 193 V N 1.598 121.559 119.914 0.079 0.000 3.078 193 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 193 V C -0.455 175.652 176.094 0.021 0.000 1.138 193 V CA -0.622 61.698 62.300 0.032 0.000 1.007 193 V CB 1.634 33.488 31.823 0.051 0.000 1.045 193 V HN 0.721 nan 8.190 nan 0.000 0.432 194 N N 0.909 119.599 118.700 -0.017 0.000 2.263 194 N HA 0.234 4.974 4.740 -0.000 0.000 0.239 194 N C 0.388 175.913 175.510 0.025 0.000 1.317 194 N CA 0.198 53.241 53.050 -0.013 0.000 0.909 194 N CB 1.036 39.486 38.487 -0.062 0.000 1.171 194 N HN 0.940 nan 8.380 nan 0.000 0.492 195 S N -0.244 115.479 115.700 0.038 0.000 2.563 195 S HA 0.024 4.494 4.470 -0.000 0.000 0.284 195 S C 0.023 174.682 174.600 0.098 0.000 1.331 195 S CA -0.533 57.713 58.200 0.076 0.000 1.047 195 S CB 0.455 63.699 63.200 0.073 0.000 0.859 195 S HN 0.302 nan 8.310 nan 0.000 0.514 196 V N 3.213 123.212 119.914 0.142 0.000 2.421 196 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 196 V C 1.230 177.406 176.094 0.136 0.000 1.031 196 V CA -0.194 62.223 62.300 0.196 0.000 1.032 196 V CB -0.233 31.726 31.823 0.227 0.000 1.009 196 V HN 0.968 nan 8.190 nan 0.000 0.477 197 G N 3.985 112.877 108.800 0.153 0.000 2.483 197 G HA2 0.215 4.175 3.960 -0.000 0.000 0.248 197 G HA3 0.215 4.175 3.960 -0.000 0.000 0.248 197 G C 0.453 175.416 174.900 0.104 0.000 1.248 197 G CA -0.300 44.868 45.100 0.114 0.000 0.838 197 G HN 0.866 nan 8.290 nan 0.000 0.566 198 N N -0.462 118.307 118.700 0.115 0.000 2.738 198 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 198 N C 0.875 176.490 175.510 0.175 0.000 1.047 198 N CA 1.041 54.206 53.050 0.192 0.000 0.707 198 N CB -1.042 37.554 38.487 0.181 0.000 0.937 198 N HN 0.932 nan 8.380 nan 0.000 0.545 199 G N -0.284 108.539 108.800 0.040 0.000 2.616 199 G HA2 0.545 4.505 3.960 -0.000 0.000 0.268 199 G HA3 0.545 4.505 3.960 -0.000 0.000 0.268 199 G C -0.194 174.575 174.900 -0.219 0.000 1.213 199 G CA -0.382 44.665 45.100 -0.089 0.000 0.926 199 G HN 0.230 nan 8.290 nan 0.000 0.523 200 L N 0.302 121.329 121.223 -0.326 0.000 2.482 200 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 200 L C -0.735 175.936 176.870 -0.331 0.000 0.967 200 L CA -0.505 54.066 54.840 -0.449 0.000 0.851 200 L CB 2.074 43.704 42.059 -0.715 0.000 1.242 200 L HN 0.300 nan 8.230 nan 0.000 0.404 201 V N 6.277 126.023 119.914 -0.281 0.000 2.427 201 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 201 V C 0.067 176.033 176.094 -0.214 0.000 1.034 201 V CA -0.307 61.824 62.300 -0.283 0.000 0.893 201 V CB 1.626 33.241 31.823 -0.347 0.000 0.982 201 V HN 0.597 nan 8.190 nan 0.000 0.452 202 I N 3.149 123.599 120.570 -0.200 0.000 2.509 202 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 202 I C -0.673 175.381 176.117 -0.105 0.000 1.020 202 I CA -0.603 60.619 61.300 -0.130 0.000 1.088 202 I CB 2.191 40.121 38.000 -0.117 0.000 1.267 202 I HN 0.544 nan 8.210 nan 0.000 0.430 203 D N 4.104 124.474 120.400 -0.050 0.000 2.316 203 D HA 0.396 5.036 4.640 -0.000 0.000 0.245 203 D C 0.917 177.205 176.300 -0.019 0.000 1.171 203 D CA -0.055 53.935 54.000 -0.016 0.000 0.856 203 D CB 1.785 42.601 40.800 0.027 0.000 1.090 203 D HN 0.628 nan 8.370 nan 0.000 0.476 204 A N 4.299 127.106 122.820 -0.022 0.000 1.908 204 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 204 A C 1.960 179.540 177.584 -0.007 0.000 1.181 204 A CA 1.102 53.128 52.037 -0.018 0.000 0.627 204 A CB -0.472 18.517 19.000 -0.019 0.000 0.818 204 A HN 0.703 nan 8.150 nan 0.000 0.445 205 E N 0.601 120.801 120.200 0.001 0.000 2.028 205 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 205 E C 2.288 178.890 176.600 0.004 0.000 0.988 205 E CA 1.833 58.235 56.400 0.004 0.000 0.799 205 E CB -0.250 29.456 29.700 0.011 0.000 0.755 205 E HN 0.653 nan 8.360 nan 0.000 0.447 206 S N -0.340 115.364 115.700 0.006 0.000 2.528 206 S HA 0.007 4.477 4.470 -0.000 0.000 0.219 206 S C 0.483 175.083 174.600 0.000 0.000 0.985 206 S CA 0.683 58.886 58.200 0.006 0.000 0.914 206 S CB -0.108 63.099 63.200 0.011 0.000 0.776 206 S HN 0.345 nan 8.310 nan 0.000 0.526 207 E N 0.196 120.393 120.200 -0.005 0.000 2.791 207 E HA -0.165 4.185 4.350 -0.000 0.000 0.271 207 E C -0.282 176.310 176.600 -0.013 0.000 1.044 207 E CA 0.720 57.113 56.400 -0.012 0.000 0.814 207 E CB -1.975 27.720 29.700 -0.009 0.000 1.400 207 E HN 0.506 nan 8.360 nan 0.000 0.423 208 S N -0.037 115.656 115.700 -0.011 0.000 2.542 208 S HA 0.584 5.054 4.470 -0.000 0.000 0.293 208 S C 0.149 174.737 174.600 -0.020 0.000 1.089 208 S CA -0.376 57.818 58.200 -0.010 0.000 0.961 208 S CB 1.705 64.906 63.200 0.002 0.000 1.062 208 S HN 0.520 nan 8.310 nan 0.000 0.483 209 V N 3.268 123.165 119.914 -0.028 0.000 3.139 209 V HA 0.312 4.432 4.120 -0.000 0.000 0.307 209 V C 1.345 177.435 176.094 -0.006 0.000 1.095 209 V CA 0.570 62.844 62.300 -0.044 0.000 1.160 209 V CB 0.617 32.406 31.823 -0.056 0.000 1.003 209 V HN 1.098 nan 8.190 nan 0.000 0.489 210 V N 1.573 121.492 119.914 0.008 0.000 3.644 210 V HA 0.392 4.512 4.120 -0.000 0.000 0.267 210 V C 0.729 176.853 176.094 0.051 0.000 1.277 210 V CA 0.841 63.178 62.300 0.061 0.000 1.096 210 V CB -0.923 31.001 31.823 0.169 0.000 0.828 210 V HN 0.920 nan 8.190 nan 0.000 0.446 211 I N -2.547 118.043 120.570 0.033 0.000 2.740 211 I HA 0.563 4.732 4.170 -0.000 0.000 0.303 211 I C 0.981 177.121 176.117 0.039 0.000 1.044 211 I CA -0.909 60.414 61.300 0.038 0.000 1.064 211 I CB 2.218 40.245 38.000 0.044 0.000 1.249 211 I HN -0.058 nan 8.210 nan 0.000 0.433 212 K N 2.812 123.238 120.400 0.043 0.000 2.044 212 K HA 0.251 4.571 4.320 -0.000 0.000 0.204 212 K C -1.491 175.140 176.600 0.052 0.000 1.049 212 K CA 0.345 56.658 56.287 0.043 0.000 0.945 212 K CB -0.868 31.655 32.500 0.037 0.000 0.724 212 K HN 0.561 nan 8.250 nan 0.000 0.440 213 P HA 0.028 nan 4.420 nan 0.000 0.269 213 P C -1.111 176.240 177.300 0.086 0.000 1.215 213 P CA 0.363 63.500 63.100 0.061 0.000 0.780 213 P CB 0.544 32.279 31.700 0.058 0.000 0.898 214 K N 1.112 121.559 120.400 0.079 0.000 3.035 214 K HA -0.275 4.045 4.320 -0.000 0.000 0.262 214 K C -0.125 176.594 176.600 0.197 0.000 1.024 214 K CA 0.676 57.023 56.287 0.100 0.000 0.748 214 K CB -1.736 30.824 32.500 0.100 0.000 1.247 214 K HN 0.544 nan 8.250 nan 0.000 0.482 215 Q N -2.756 117.139 119.800 0.159 0.000 2.480 215 Q HA -0.307 4.033 4.340 -0.000 0.000 0.265 215 Q C 0.807 176.942 176.000 0.225 0.000 1.072 215 Q CA 0.994 56.915 55.803 0.196 0.000 1.018 215 Q CB -1.705 27.163 28.738 0.217 0.000 1.433 215 Q HN 0.936 nan 8.270 nan 0.000 0.513 216 G N -1.589 107.300 108.800 0.149 0.000 2.176 216 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.232 216 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.232 216 G C -0.149 174.726 174.900 -0.041 0.000 0.986 216 G CA -0.050 45.061 45.100 0.018 0.000 0.643 216 G HN 0.281 nan 8.290 nan 0.000 0.522 217 F N 1.659 121.605 119.950 -0.007 0.000 2.438 217 F HA 0.575 5.102 4.527 -0.000 0.000 0.356 217 F C 1.110 176.909 175.800 -0.002 0.000 1.099 217 F CA 0.766 58.758 58.000 -0.012 0.000 1.185 217 F CB 1.595 40.587 39.000 -0.013 0.000 1.115 217 F HN 0.351 nan 8.300 nan 0.000 0.526 218 G N 1.193 110.063 108.800 0.116 0.000 2.660 218 G HA2 0.521 4.481 3.960 -0.000 0.000 0.290 218 G HA3 0.521 4.481 3.960 -0.000 0.000 0.290 218 G C -0.914 174.025 174.900 0.064 0.000 1.432 218 G CA -0.715 44.436 45.100 0.085 0.000 0.807 218 G HN 0.829 nan 8.290 nan 0.000 0.485 219 G N -0.714 108.128 108.800 0.070 0.000 2.403 219 G HA2 0.510 4.470 3.960 -0.000 0.000 0.259 219 G HA3 0.510 4.470 3.960 -0.000 0.000 0.259 219 G C -0.102 174.841 174.900 0.071 0.000 1.244 219 G CA -0.341 44.801 45.100 0.070 0.000 0.849 219 G HN 0.571 nan 8.290 nan 0.000 0.532 220 L N 1.764 123.028 121.223 0.068 0.000 2.307 220 L HA 0.721 5.061 4.340 -0.000 0.000 0.282 220 L C 0.856 177.815 176.870 0.149 0.000 1.051 220 L CA -0.548 54.341 54.840 0.081 0.000 0.804 220 L CB 1.764 43.824 42.059 0.002 0.000 1.197 220 L HN 0.661 nan 8.230 nan 0.000 0.431 221 G N 0.255 109.177 108.800 0.203 0.000 2.733 221 G HA2 0.739 4.699 3.960 -0.000 0.000 0.288 221 G HA3 0.739 4.699 3.960 -0.000 0.000 0.288 221 G C -0.385 174.689 174.900 0.289 0.000 1.373 221 G CA -0.183 45.047 45.100 0.217 0.000 0.895 221 G HN 0.961 nan 8.290 nan 0.000 0.479 222 G N -0.184 108.769 108.800 0.254 0.000 2.482 222 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.214 222 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.214 222 G C 0.991 176.122 174.900 0.385 0.000 1.271 222 G CA 0.361 45.672 45.100 0.352 0.000 0.944 222 G HN 0.767 nan 8.290 nan 0.000 0.568 223 K N -0.517 120.063 120.400 0.299 0.000 2.160 223 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 223 K C 2.136 178.773 176.600 0.062 0.000 1.047 223 K CA 2.271 58.589 56.287 0.051 0.000 0.930 223 K CB -0.382 31.979 32.500 -0.233 0.000 0.720 223 K HN 0.546 nan 8.250 nan 0.000 0.450 224 Y N 1.184 121.557 120.300 0.122 0.000 2.241 224 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 224 Y C 2.148 178.119 175.900 0.119 0.000 1.166 224 Y CA 1.285 59.443 58.100 0.097 0.000 1.203 224 Y CB -0.520 37.992 38.460 0.086 0.000 0.977 224 Y HN 0.178 nan 8.280 nan 0.000 0.529 225 I N -3.702 117.049 120.570 0.301 0.000 4.082 225 I HA 0.156 4.326 4.170 -0.000 0.000 0.337 225 I C 1.596 177.840 176.117 0.213 0.000 1.352 225 I CA 0.098 61.550 61.300 0.253 0.000 1.097 225 I CB -0.033 38.113 38.000 0.244 0.000 1.048 225 I HN 0.016 nan 8.210 nan 0.000 0.393 226 L N 2.996 124.338 121.223 0.198 0.000 1.989 226 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 226 L C -0.548 176.388 176.870 0.110 0.000 1.071 226 L CA 2.522 57.465 54.840 0.171 0.000 0.749 226 L CB -1.596 40.565 42.059 0.169 0.000 0.890 226 L HN 0.141 nan 8.230 nan 0.000 0.431 227 P HA -0.117 nan 4.420 nan 0.000 0.216 227 P C 1.581 178.945 177.300 0.107 0.000 1.150 227 P CA 1.792 64.946 63.100 0.090 0.000 0.837 227 P CB -0.167 31.594 31.700 0.101 0.000 0.786 228 T N -0.761 113.884 114.554 0.151 0.000 2.777 228 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 228 T C 1.885 176.653 174.700 0.114 0.000 1.040 228 T CA 1.608 63.804 62.100 0.159 0.000 1.141 228 T CB -0.876 68.132 68.868 0.234 0.000 0.868 228 T HN 0.045 nan 8.240 nan 0.000 0.444 229 A N 1.325 124.218 122.820 0.122 0.000 1.877 229 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 229 A C 2.299 179.901 177.584 0.030 0.000 1.186 229 A CA 1.176 53.290 52.037 0.128 0.000 0.620 229 A CB -0.889 18.248 19.000 0.228 0.000 0.822 229 A HN 0.468 nan 8.150 nan 0.000 0.443 230 L N -0.682 120.486 121.223 -0.091 0.000 2.042 230 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 230 L C 3.100 179.932 176.870 -0.063 0.000 1.076 230 L CA 1.119 55.852 54.840 -0.178 0.000 0.749 230 L CB -0.643 41.311 42.059 -0.175 0.000 0.893 230 L HN 0.455 nan 8.230 nan 0.000 0.432 231 A N 0.124 122.947 122.820 0.004 0.000 1.877 231 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 231 A C 2.130 179.687 177.584 -0.045 0.000 1.186 231 A CA 1.936 53.985 52.037 0.020 0.000 0.620 231 A CB -0.636 18.442 19.000 0.131 0.000 0.822 231 A HN 0.473 nan 8.150 nan 0.000 0.443 232 N N -0.014 118.722 118.700 0.060 0.000 2.106 232 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 232 N C 1.823 177.432 175.510 0.164 0.000 1.029 232 N CA 1.607 54.740 53.050 0.139 0.000 0.848 232 N CB -0.281 38.369 38.487 0.272 0.000 1.007 232 N HN 0.262 nan 8.380 nan 0.000 0.423 233 V N 2.016 121.999 119.914 0.115 0.000 2.252 233 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 233 V C 2.146 178.295 176.094 0.092 0.000 1.056 233 V CA 1.809 64.181 62.300 0.120 0.000 1.022 233 V CB -0.726 31.147 31.823 0.084 0.000 0.641 233 V HN 0.347 nan 8.190 nan 0.000 0.445 234 N N 0.061 118.758 118.700 -0.006 0.000 2.142 234 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 234 N C 1.732 177.209 175.510 -0.056 0.000 1.023 234 N CA 1.520 54.561 53.050 -0.014 0.000 0.852 234 N CB -0.342 38.110 38.487 -0.058 0.000 0.998 234 N HN 0.427 nan 8.380 nan 0.000 0.424 235 A N -0.499 122.164 122.820 -0.261 0.000 1.883 235 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 235 A C 1.933 179.249 177.584 -0.447 0.000 1.186 235 A CA 1.236 52.934 52.037 -0.565 0.000 0.624 235 A CB -1.029 17.081 19.000 -1.483 0.000 0.822 235 A HN 0.387 nan 8.150 nan 0.000 0.444 236 F N -2.471 117.379 119.950 -0.167 0.000 2.293 236 F HA -0.010 4.517 4.527 -0.000 0.000 0.297 236 F C 2.118 177.915 175.800 -0.004 0.000 1.089 236 F CA 1.100 59.066 58.000 -0.058 0.000 1.377 236 F CB -0.543 38.456 39.000 -0.002 0.000 1.051 236 F HN 0.398 nan 8.300 nan 0.000 0.511 237 Y N 1.244 121.582 120.300 0.064 0.000 2.181 237 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 237 Y C 2.459 178.345 175.900 -0.024 0.000 1.146 237 Y CA 1.595 59.707 58.100 0.019 0.000 1.164 237 Y CB -0.319 38.140 38.460 -0.003 0.000 0.982 237 Y HN -0.131 nan 8.280 nan 0.000 0.515 238 R N -0.325 120.164 120.500 -0.018 0.000 2.075 238 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 238 R C 2.258 178.467 176.300 -0.151 0.000 1.126 238 R CA 1.804 57.841 56.100 -0.106 0.000 0.963 238 R CB -0.224 30.039 30.300 -0.063 0.000 0.858 238 R HN 0.318 nan 8.270 nan 0.000 0.435 239 R N -0.838 119.571 120.500 -0.151 0.000 2.246 239 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 239 R C 0.380 176.625 176.300 -0.091 0.000 0.984 239 R CA 0.294 56.309 56.100 -0.142 0.000 1.015 239 R CB 0.492 30.663 30.300 -0.215 0.000 0.930 239 R HN 0.110 nan 8.270 nan 0.000 0.475 240 C N 2.013 121.273 119.300 -0.066 0.000 2.842 240 C HA 0.282 4.742 4.460 -0.000 0.000 0.311 240 C C -1.409 173.517 174.990 -0.107 0.000 1.312 240 C CA -1.351 57.645 59.018 -0.037 0.000 1.651 240 C CB 0.702 28.476 27.740 0.057 0.000 1.826 240 C HN 0.272 nan 8.230 nan 0.000 0.491 241 P HA -0.082 nan 4.420 nan 0.000 0.225 241 P C 0.530 177.750 177.300 -0.132 0.000 1.148 241 P CA 1.524 64.501 63.100 -0.203 0.000 0.779 241 P CB 0.288 31.885 31.700 -0.171 0.000 0.780 242 D N -0.437 119.916 120.400 -0.079 0.000 2.340 242 D HA 0.115 4.755 4.640 -0.000 0.000 0.217 242 D C 0.598 176.885 176.300 -0.022 0.000 1.081 242 D CA 0.359 54.332 54.000 -0.044 0.000 0.842 242 D CB 0.586 41.365 40.800 -0.034 0.000 0.934 242 D HN 0.328 nan 8.370 nan 0.000 0.511 243 K N 0.174 120.561 120.400 -0.022 0.000 2.306 243 K HA 0.535 4.854 4.320 -0.000 0.000 0.236 243 K C -0.118 176.506 176.600 0.040 0.000 1.013 243 K CA -0.830 55.460 56.287 0.006 0.000 0.857 243 K CB 2.340 34.837 32.500 -0.006 0.000 1.214 243 K HN -0.177 nan 8.250 nan 0.000 0.449 244 L N 1.307 122.577 121.223 0.079 0.000 2.375 244 L HA 0.412 4.752 4.340 -0.000 0.000 0.271 244 L C -0.436 176.515 176.870 0.135 0.000 1.107 244 L CA -1.034 53.890 54.840 0.141 0.000 0.806 244 L CB 1.253 43.429 42.059 0.194 0.000 1.146 244 L HN 0.209 nan 8.230 nan 0.000 0.447 245 V N 2.492 122.541 119.914 0.225 0.000 2.495 245 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 245 V C -0.344 175.973 176.094 0.372 0.000 1.031 245 V CA -0.396 62.038 62.300 0.223 0.000 0.871 245 V CB 1.651 33.623 31.823 0.248 0.000 0.988 245 V HN 0.433 nan 8.190 nan 0.000 0.432 246 F N 2.305 122.275 119.950 0.034 0.000 2.420 246 F HA 0.643 5.170 4.527 -0.000 0.000 0.342 246 F C 1.027 176.808 175.800 -0.031 0.000 1.113 246 F CA -0.863 57.102 58.000 -0.058 0.000 1.059 246 F CB 1.947 40.880 39.000 -0.111 0.000 1.128 246 F HN 0.613 nan 8.300 nan 0.000 0.475 247 G N 1.673 110.530 108.800 0.095 0.000 2.377 247 G HA2 0.437 4.397 3.960 -0.000 0.000 0.299 247 G HA3 0.437 4.397 3.960 -0.000 0.000 0.299 247 G C -1.694 173.130 174.900 -0.127 0.000 1.150 247 G CA -0.322 44.824 45.100 0.077 0.000 0.847 247 G HN 0.797 nan 8.290 nan 0.000 0.501 248 C N 1.146 120.423 119.300 -0.038 0.000 2.752 248 C HA 0.903 5.363 4.460 -0.000 0.000 0.360 248 C C -0.002 175.028 174.990 0.067 0.000 1.081 248 C CA 0.655 59.638 59.018 -0.058 0.000 1.272 248 C CB 0.404 28.145 27.740 0.001 0.000 1.754 248 C HN 1.924 nan 8.230 nan 0.000 0.483 249 G N 3.479 112.311 108.800 0.054 0.000 2.944 249 G HA2 0.492 4.452 3.960 -0.000 0.000 0.471 249 G HA3 0.492 4.452 3.960 -0.000 0.000 0.471 249 G C 0.501 175.549 174.900 0.247 0.000 1.388 249 G CA 0.494 45.693 45.100 0.165 0.000 1.087 249 G HN 2.491 nan 8.290 nan 0.000 0.596 250 G N -0.623 108.291 108.800 0.190 0.000 2.153 250 G HA2 0.014 3.974 3.960 -0.000 0.000 0.252 250 G HA3 0.014 3.974 3.960 -0.000 0.000 0.252 250 G C 0.519 175.590 174.900 0.286 0.000 0.994 250 G CA 0.650 45.914 45.100 0.274 0.000 0.698 250 G HN 1.825 nan 8.290 nan 0.000 0.521 251 V N 0.368 120.346 119.914 0.106 0.000 2.408 251 V HA 0.467 4.587 4.120 -0.000 0.000 0.267 251 V C 0.893 176.954 176.094 -0.055 0.000 1.047 251 V CA 0.182 62.539 62.300 0.095 0.000 0.937 251 V CB 0.675 32.513 31.823 0.025 0.000 0.999 251 V HN 0.325 nan 8.190 nan 0.000 0.472 252 Y N 2.103 122.421 120.300 0.029 0.000 2.452 252 Y HA 0.240 4.790 4.550 -0.000 0.000 0.262 252 Y C 1.270 177.151 175.900 -0.032 0.000 1.089 252 Y CA 0.225 58.315 58.100 -0.017 0.000 1.262 252 Y CB 0.855 39.310 38.460 -0.008 0.000 1.236 252 Y HN 0.696 nan 8.280 nan 0.000 0.512 253 S N -1.574 114.222 115.700 0.159 0.000 2.618 253 S HA 0.556 5.026 4.470 -0.000 0.000 0.277 253 S C 1.116 175.791 174.600 0.125 0.000 1.138 253 S CA -0.271 57.987 58.200 0.098 0.000 0.844 253 S CB 1.261 64.520 63.200 0.099 0.000 1.127 253 S HN 0.187 nan 8.310 nan 0.000 0.474 254 G N 0.368 109.231 108.800 0.105 0.000 2.442 254 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 254 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 254 G C 1.026 176.061 174.900 0.226 0.000 1.141 254 G CA 1.147 46.360 45.100 0.188 0.000 0.763 254 G HN 0.894 nan 8.290 nan 0.000 0.554 255 E N 0.360 120.655 120.200 0.158 0.000 2.077 255 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 255 E C 1.879 178.639 176.600 0.267 0.000 0.989 255 E CA 1.281 57.787 56.400 0.176 0.000 0.800 255 E CB -0.001 29.754 29.700 0.093 0.000 0.746 255 E HN 0.316 nan 8.360 nan 0.000 0.452 256 D N 0.189 120.732 120.400 0.238 0.000 2.117 256 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 256 D C 1.825 178.329 176.300 0.339 0.000 0.987 256 D CA 1.282 55.445 54.000 0.271 0.000 0.829 256 D CB -0.344 40.617 40.800 0.269 0.000 0.961 256 D HN 0.298 nan 8.370 nan 0.000 0.460 257 A N 0.660 123.684 122.820 0.341 0.000 1.902 257 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 257 A C 2.100 179.877 177.584 0.321 0.000 1.181 257 A CA 0.998 53.241 52.037 0.343 0.000 0.623 257 A CB -1.044 18.246 19.000 0.484 0.000 0.818 257 A HN 0.237 nan 8.150 nan 0.000 0.443 258 F N 0.796 120.870 119.950 0.206 0.000 2.126 258 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 258 F C 1.890 177.796 175.800 0.176 0.000 1.096 258 F CA 1.893 60.007 58.000 0.189 0.000 1.255 258 F CB -0.278 38.764 39.000 0.069 0.000 0.997 258 F HN 0.157 nan 8.300 nan 0.000 0.479 259 L N -0.762 120.554 121.223 0.155 0.000 2.046 259 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 259 L C 2.677 179.506 176.870 -0.068 0.000 1.077 259 L CA 1.435 56.276 54.840 0.002 0.000 0.747 259 L CB -1.184 40.921 42.059 0.077 0.000 0.896 259 L HN 0.228 nan 8.230 nan 0.000 0.432 260 H N 0.071 119.135 119.070 -0.009 0.000 2.319 260 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 260 H C 2.415 177.666 175.328 -0.129 0.000 1.092 260 H CA 2.012 58.034 56.048 -0.043 0.000 1.302 260 H CB 0.040 29.799 29.762 -0.005 0.000 1.373 260 H HN 0.345 nan 8.280 nan 0.000 0.497 261 I N 0.146 120.701 120.570 -0.025 0.000 2.252 261 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 261 I C 2.557 178.499 176.117 -0.292 0.000 1.102 261 I CA 0.474 61.662 61.300 -0.187 0.000 1.385 261 I CB -0.164 37.725 38.000 -0.185 0.000 1.064 261 I HN 0.084 nan 8.210 nan 0.000 0.414 262 L N 1.164 122.230 121.223 -0.262 0.000 2.079 262 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 262 L C 2.477 179.182 176.870 -0.276 0.000 1.081 262 L CA 2.013 56.688 54.840 -0.275 0.000 0.752 262 L CB -0.611 41.228 42.059 -0.367 0.000 0.896 262 L HN 0.214 nan 8.230 nan 0.000 0.433 263 A N -1.764 120.902 122.820 -0.256 0.000 2.119 263 A HA 0.326 4.646 4.320 -0.000 0.000 0.217 263 A C 1.783 179.117 177.584 -0.417 0.000 1.153 263 A CA 1.049 52.935 52.037 -0.251 0.000 0.692 263 A CB -0.490 18.398 19.000 -0.187 0.000 0.799 263 A HN 0.686 nan 8.150 nan 0.000 0.458 264 G N -2.905 105.561 108.800 -0.556 0.000 2.370 264 G HA2 0.270 4.229 3.960 -0.000 0.000 0.174 264 G HA3 0.270 4.229 3.960 -0.000 0.000 0.174 264 G C 0.307 174.986 174.900 -0.369 0.000 1.002 264 G CA -0.013 44.513 45.100 -0.956 0.000 0.730 264 G HN 1.301 nan 8.290 nan 0.000 0.497 265 A N 0.709 123.417 122.820 -0.187 0.000 2.477 265 A HA 0.741 5.061 4.320 -0.000 0.000 0.246 265 A C 1.371 178.875 177.584 -0.135 0.000 1.078 265 A CA 1.275 53.275 52.037 -0.063 0.000 0.770 265 A CB 0.646 19.643 19.000 -0.004 0.000 1.011 265 A HN 0.669 nan 8.150 nan 0.000 0.494 266 S N 1.565 117.223 115.700 -0.069 0.000 2.339 266 S HA 0.137 4.606 4.470 -0.000 0.000 0.213 266 S C 0.909 175.261 174.600 -0.413 0.000 1.033 266 S CA 0.536 58.633 58.200 -0.171 0.000 0.950 266 S CB -0.182 63.014 63.200 -0.005 0.000 0.893 266 S HN 0.732 nan 8.310 nan 0.000 0.492 267 M N 1.756 120.947 119.600 -0.682 0.000 2.444 267 M HA 0.477 4.957 4.480 -0.000 0.000 0.319 267 M C -0.862 175.101 176.300 -0.561 0.000 1.183 267 M CA -0.371 54.398 55.300 -0.885 0.000 1.032 267 M CB 1.258 32.897 32.600 -1.603 0.000 1.569 267 M HN -0.067 nan 8.290 nan 0.000 0.468 268 V N 2.426 122.059 119.914 -0.468 0.000 2.443 268 V HA 0.348 4.468 4.120 -0.000 0.000 0.293 268 V C -0.374 175.639 176.094 -0.135 0.000 1.021 268 V CA -0.825 61.300 62.300 -0.291 0.000 0.848 268 V CB 1.726 33.393 31.823 -0.261 0.000 0.998 268 V HN 0.780 nan 8.190 nan 0.000 0.424 269 Q N 3.006 122.728 119.800 -0.131 0.000 2.235 269 Q HA 0.765 5.105 4.340 -0.000 0.000 0.256 269 Q C -1.178 174.817 176.000 -0.008 0.000 0.951 269 Q CA -0.800 54.979 55.803 -0.040 0.000 0.890 269 Q CB 2.863 31.564 28.738 -0.062 0.000 1.279 269 Q HN 0.549 nan 8.270 nan 0.000 0.444 270 V N 1.324 121.265 119.914 0.046 0.000 2.443 270 V HA 0.451 4.570 4.120 -0.000 0.000 0.293 270 V C 0.288 176.353 176.094 -0.049 0.000 1.021 270 V CA -0.347 61.934 62.300 -0.031 0.000 0.848 270 V CB 1.151 32.925 31.823 -0.082 0.000 0.998 270 V HN 1.040 nan 8.190 nan 0.000 0.424 271 G N 2.465 111.216 108.800 -0.081 0.000 2.529 271 G HA2 0.079 4.038 3.960 -0.000 0.000 0.220 271 G HA3 0.079 4.038 3.960 -0.000 0.000 0.220 271 G C 1.233 176.084 174.900 -0.082 0.000 1.976 271 G CA 1.033 46.101 45.100 -0.054 0.000 0.789 271 G HN 0.505 nan 8.290 nan 0.000 0.695 272 T N 2.160 116.680 114.554 -0.058 0.000 2.653 272 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 272 T C 2.672 177.288 174.700 -0.139 0.000 1.035 272 T CA 2.279 64.366 62.100 -0.021 0.000 1.154 272 T CB -0.562 68.333 68.868 0.045 0.000 0.862 272 T HN 0.426 nan 8.240 nan 0.000 0.441 273 A N 0.906 123.492 122.820 -0.390 0.000 1.933 273 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 273 A C 2.250 179.685 177.584 -0.248 0.000 1.175 273 A CA 1.408 53.186 52.037 -0.431 0.000 0.628 273 A CB -0.724 17.840 19.000 -0.727 0.000 0.814 273 A HN 0.426 nan 8.150 nan 0.000 0.444 274 L N -0.464 120.610 121.223 -0.249 0.000 2.056 274 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 274 L C 2.437 179.229 176.870 -0.131 0.000 1.078 274 L CA 2.701 57.408 54.840 -0.222 0.000 0.749 274 L CB -0.782 41.157 42.059 -0.200 0.000 0.901 274 L HN 0.465 nan 8.230 nan 0.000 0.433 275 Q N -0.323 119.414 119.800 -0.104 0.000 2.135 275 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 275 Q C 2.000 177.968 176.000 -0.053 0.000 0.981 275 Q CA 2.023 57.767 55.803 -0.098 0.000 0.856 275 Q CB -0.131 28.525 28.738 -0.137 0.000 0.902 275 Q HN 0.568 nan 8.270 nan 0.000 0.425 276 E N -0.133 120.055 120.200 -0.020 0.000 2.086 276 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 276 E C 1.650 178.239 176.600 -0.017 0.000 0.975 276 E CA 1.114 57.521 56.400 0.012 0.000 0.813 276 E CB -0.115 29.619 29.700 0.057 0.000 0.768 276 E HN 0.623 nan 8.360 nan 0.000 0.457 277 E N 0.231 120.401 120.200 -0.050 0.000 2.250 277 E HA 0.101 4.451 4.350 -0.000 0.000 0.192 277 E C 0.504 177.062 176.600 -0.070 0.000 0.986 277 E CA 0.629 56.993 56.400 -0.060 0.000 0.849 277 E CB 0.340 29.990 29.700 -0.084 0.000 0.797 277 E HN 0.190 nan 8.360 nan 0.000 0.482 278 G N 0.832 109.582 108.800 -0.083 0.000 2.796 278 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.571 278 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.571 278 G C -1.953 172.894 174.900 -0.087 0.000 1.370 278 G CA -0.242 44.820 45.100 -0.064 0.000 0.856 278 G HN 0.104 nan 8.290 nan 0.000 0.538 279 P HA 0.000 nan 4.420 nan 0.000 0.230 279 P C 1.878 179.219 177.300 0.069 0.000 1.158 279 P CA 1.657 64.805 63.100 0.080 0.000 0.769 279 P CB -0.312 31.484 31.700 0.160 0.000 0.807 280 G N 1.056 109.855 108.800 -0.002 0.000 2.485 280 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 280 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 280 G C 1.497 176.348 174.900 -0.082 0.000 1.115 280 G CA 0.275 45.365 45.100 -0.016 0.000 0.751 280 G HN 0.314 nan 8.290 nan 0.000 0.567 281 I N -0.540 119.904 120.570 -0.210 0.000 2.315 281 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 281 I C 2.202 178.091 176.117 -0.381 0.000 1.125 281 I CA 1.154 62.250 61.300 -0.341 0.000 1.392 281 I CB -0.047 37.660 38.000 -0.488 0.000 1.065 281 I HN 0.176 nan 8.210 nan 0.000 0.424 282 F N 0.774 120.638 119.950 -0.143 0.000 2.234 282 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 282 F C 2.799 178.504 175.800 -0.158 0.000 1.087 282 F CA 1.725 59.610 58.000 -0.191 0.000 1.340 282 F CB -1.319 37.627 39.000 -0.090 0.000 1.031 282 F HN 0.212 nan 8.300 nan 0.000 0.500 283 T N -1.593 113.001 114.554 0.066 0.000 2.821 283 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 283 T C 2.125 176.817 174.700 -0.013 0.000 1.046 283 T CA 1.168 63.290 62.100 0.037 0.000 1.139 283 T CB -0.475 68.416 68.868 0.037 0.000 0.871 283 T HN 0.240 nan 8.240 nan 0.000 0.454 284 R N 0.785 121.250 120.500 -0.059 0.000 2.073 284 R HA 0.077 4.417 4.340 -0.000 0.000 0.234 284 R C 2.548 178.787 176.300 -0.102 0.000 1.134 284 R CA 1.153 57.210 56.100 -0.070 0.000 0.952 284 R CB -0.547 29.704 30.300 -0.082 0.000 0.850 284 R HN 0.428 nan 8.270 nan 0.000 0.433 285 L N 0.553 121.639 121.223 -0.228 0.000 2.042 285 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 285 L C 2.357 179.130 176.870 -0.162 0.000 1.076 285 L CA 1.742 56.366 54.840 -0.360 0.000 0.749 285 L CB -0.444 41.042 42.059 -0.956 0.000 0.893 285 L HN 0.308 nan 8.230 nan 0.000 0.432 286 E N -0.010 120.144 120.200 -0.076 0.000 2.058 286 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 286 E C 1.846 178.525 176.600 0.132 0.000 0.997 286 E CA 1.503 58.006 56.400 0.171 0.000 0.801 286 E CB -0.098 29.701 29.700 0.165 0.000 0.746 286 E HN 0.431 nan 8.360 nan 0.000 0.450 287 D N 0.620 121.060 120.400 0.066 0.000 2.123 287 D HA -0.157 4.482 4.640 -0.000 0.000 0.196 287 D C 1.769 178.101 176.300 0.053 0.000 0.992 287 D CA 1.070 55.102 54.000 0.053 0.000 0.833 287 D CB -0.174 40.643 40.800 0.027 0.000 0.954 287 D HN 0.247 nan 8.370 nan 0.000 0.455 288 E N -0.231 119.996 120.200 0.045 0.000 2.072 288 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 288 E C 2.041 178.687 176.600 0.077 0.000 0.985 288 E CA 0.285 56.711 56.400 0.044 0.000 0.801 288 E CB -0.051 29.667 29.700 0.030 0.000 0.750 288 E HN 0.105 nan 8.360 nan 0.000 0.452 289 L N 0.945 122.260 121.223 0.154 0.000 2.056 289 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 289 L C 2.018 178.981 176.870 0.154 0.000 1.078 289 L CA 1.439 56.405 54.840 0.210 0.000 0.749 289 L CB -0.296 41.984 42.059 0.368 0.000 0.901 289 L HN 0.101 nan 8.230 nan 0.000 0.433 290 L N -0.493 120.815 121.223 0.142 0.000 2.083 290 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 290 L C 2.676 179.583 176.870 0.061 0.000 1.083 290 L CA 1.419 56.325 54.840 0.111 0.000 0.752 290 L CB -0.716 41.405 42.059 0.103 0.000 0.899 290 L HN 0.394 nan 8.230 nan 0.000 0.433 291 E N 0.915 121.137 120.200 0.036 0.000 2.077 291 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 291 E C 2.221 178.796 176.600 -0.042 0.000 0.989 291 E CA 1.513 57.912 56.400 -0.001 0.000 0.800 291 E CB -0.070 29.626 29.700 -0.007 0.000 0.746 291 E HN 0.511 nan 8.360 nan 0.000 0.452 292 I N 0.426 120.953 120.570 -0.071 0.000 2.179 292 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 292 I C 2.794 178.804 176.117 -0.178 0.000 1.088 292 I CA 0.987 62.171 61.300 -0.193 0.000 1.357 292 I CB -0.261 37.543 38.000 -0.327 0.000 1.051 292 I HN 0.119 nan 8.210 nan 0.000 0.409 293 M N 0.279 119.846 119.600 -0.054 0.000 2.108 293 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 293 M C 2.552 178.870 176.300 0.030 0.000 1.066 293 M CA 2.162 57.498 55.300 0.061 0.000 1.107 293 M CB -0.567 32.141 32.600 0.180 0.000 1.356 293 M HN 0.344 nan 8.290 nan 0.000 0.406 294 A N 0.063 122.889 122.820 0.010 0.000 1.877 294 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 294 A C 2.192 179.745 177.584 -0.052 0.000 1.186 294 A CA 1.736 53.769 52.037 -0.006 0.000 0.620 294 A CB -0.767 18.234 19.000 0.002 0.000 0.822 294 A HN 0.452 nan 8.150 nan 0.000 0.443 295 R N -0.174 120.280 120.500 -0.077 0.000 2.105 295 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 295 R C 1.553 177.770 176.300 -0.139 0.000 1.135 295 R CA 1.821 57.861 56.100 -0.100 0.000 0.967 295 R CB -0.154 30.078 30.300 -0.112 0.000 0.861 295 R HN 0.494 nan 8.270 nan 0.000 0.442 296 K N -1.427 118.859 120.400 -0.191 0.000 2.393 296 K HA 0.109 4.429 4.320 -0.000 0.000 0.193 296 K C 0.580 176.934 176.600 -0.410 0.000 1.026 296 K CA 0.537 56.639 56.287 -0.309 0.000 1.064 296 K CB 0.797 33.072 32.500 -0.375 0.000 0.833 296 K HN 0.413 nan 8.250 nan 0.000 0.521 297 G N 1.372 110.027 108.800 -0.243 0.000 2.182 297 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 297 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 297 G C -0.715 174.101 174.900 -0.140 0.000 1.042 297 G CA -0.204 44.789 45.100 -0.177 0.000 0.775 297 G HN 0.179 nan 8.290 nan 0.000 0.501 298 Y N -0.145 120.183 120.300 0.047 0.000 2.341 298 Y HA 0.532 5.082 4.550 -0.000 0.000 0.340 298 Y C 1.698 177.673 175.900 0.126 0.000 0.997 298 Y CA -1.157 57.014 58.100 0.118 0.000 1.149 298 Y CB 1.058 39.621 38.460 0.172 0.000 1.171 298 Y HN 0.131 nan 8.280 nan 0.000 0.494 299 R N 0.576 121.248 120.500 0.286 0.000 2.173 299 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 299 R C 0.248 176.656 176.300 0.180 0.000 1.035 299 R CA 1.030 57.242 56.100 0.186 0.000 1.004 299 R CB 0.273 30.652 30.300 0.132 0.000 0.917 299 R HN 0.718 nan 8.270 nan 0.000 0.462 300 T N -3.800 110.876 114.554 0.205 0.000 2.883 300 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 300 T C 0.903 175.661 174.700 0.097 0.000 1.117 300 T CA -0.849 61.327 62.100 0.126 0.000 1.006 300 T CB 1.663 70.569 68.868 0.064 0.000 1.191 300 T HN -0.119 nan 8.240 nan 0.000 0.508 301 L N 0.400 121.597 121.223 -0.044 0.000 2.093 301 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 301 L C 2.911 179.461 176.870 -0.534 0.000 1.085 301 L CA 1.282 55.902 54.840 -0.366 0.000 0.755 301 L CB -0.543 41.328 42.059 -0.313 0.000 0.904 301 L HN 0.813 nan 8.230 nan 0.000 0.435 302 E N 0.286 120.333 120.200 -0.254 0.000 2.209 302 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 302 E C 1.951 178.445 176.600 -0.177 0.000 0.993 302 E CA 0.992 57.274 56.400 -0.196 0.000 0.819 302 E CB 0.044 29.697 29.700 -0.079 0.000 0.745 302 E HN 0.537 nan 8.360 nan 0.000 0.477 303 E N -0.635 119.494 120.200 -0.119 0.000 2.268 303 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 303 E C 1.330 177.872 176.600 -0.097 0.000 0.995 303 E CA 1.046 57.443 56.400 -0.004 0.000 0.836 303 E CB 0.041 29.862 29.700 0.201 0.000 0.763 303 E HN 0.400 nan 8.360 nan 0.000 0.491 304 F N -1.328 118.372 119.950 -0.417 0.000 2.817 304 F HA 0.331 4.858 4.527 -0.000 0.000 0.333 304 F C 0.540 176.133 175.800 -0.345 0.000 1.085 304 F CA -0.814 56.894 58.000 -0.486 0.000 1.170 304 F CB -0.029 38.427 39.000 -0.908 0.000 1.066 304 F HN -0.344 nan 8.300 nan 0.000 0.564 305 R N 1.955 122.045 120.500 -0.682 0.000 2.458 305 R HA 0.348 4.688 4.340 -0.000 0.000 0.303 305 R C 1.276 177.357 176.300 -0.364 0.000 1.013 305 R CA 1.334 57.105 56.100 -0.548 0.000 1.026 305 R CB -0.087 29.934 30.300 -0.465 0.000 0.948 305 R HN 0.753 nan 8.270 nan 0.000 0.417 306 G N 4.154 112.662 108.800 -0.487 0.000 2.162 306 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 306 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 306 G C 0.531 175.330 174.900 -0.168 0.000 0.976 306 G CA 0.118 44.884 45.100 -0.556 0.000 0.655 306 G HN 0.594 nan 8.290 nan 0.000 0.533 307 R N -0.005 120.420 120.500 -0.126 0.000 2.426 307 R HA 0.289 4.629 4.340 -0.000 0.000 0.263 307 R C 1.139 177.434 176.300 -0.009 0.000 0.961 307 R CA 0.011 56.097 56.100 -0.023 0.000 1.086 307 R CB -0.394 29.916 30.300 0.018 0.000 1.186 307 R HN 0.561 nan 8.270 nan 0.000 0.537 308 V N 2.321 122.205 119.914 -0.050 0.000 2.644 308 V HA -0.102 4.018 4.120 -0.000 0.000 0.305 308 V C 0.164 176.263 176.094 0.008 0.000 1.053 308 V CA 0.367 62.651 62.300 -0.028 0.000 1.186 308 V CB 0.225 32.014 31.823 -0.057 0.000 0.895 308 V HN 0.230 nan 8.190 nan 0.000 0.490 309 K N 5.200 125.616 120.400 0.026 0.000 2.172 309 K HA 0.466 4.786 4.320 -0.000 0.000 0.276 309 K C 0.200 176.816 176.600 0.026 0.000 1.013 309 K CA -0.258 56.049 56.287 0.033 0.000 0.913 309 K CB 1.282 33.809 32.500 0.044 0.000 1.055 309 K HN 0.870 nan 8.250 nan 0.000 0.461 310 T N -0.987 113.582 114.554 0.024 0.000 2.912 310 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 310 T C 0.394 175.107 174.700 0.023 0.000 0.989 310 T CA -0.915 61.198 62.100 0.022 0.000 0.995 310 T CB 0.633 69.512 68.868 0.019 0.000 1.077 310 T HN 0.352 nan 8.240 nan 0.000 0.531 311 I N 2.223 122.805 120.570 0.021 0.000 2.325 311 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 311 I C 0.449 176.576 176.117 0.017 0.000 1.019 311 I CA -0.954 60.358 61.300 0.020 0.000 1.302 311 I CB 0.850 38.861 38.000 0.020 0.000 1.401 311 I HN 0.680 nan 8.210 nan 0.000 0.485 312 E N 0.000 120.210 120.200 0.017 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.409 56.400 0.015 0.000 0.976 312 E CB 0.000 29.709 29.700 0.015 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440