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 2e6d_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 0.000 176.343 176.300 0.072 0.000 1.140 0 M CA 0.000 55.340 55.300 0.066 0.000 0.988 0 M CB 0.000 32.645 32.600 0.076 0.000 1.302 1 C N 2.275 121.620 119.300 0.074 0.000 2.971 1 C HA 0.698 5.158 4.460 -0.000 0.000 0.310 1 C C 0.531 175.572 174.990 0.084 0.000 1.285 1 C CA -0.861 58.204 59.018 0.078 0.000 1.593 1 C CB 1.180 28.960 27.740 0.066 0.000 2.076 1 C HN 1.009 nan 8.230 nan 0.000 0.472 2 L N 0.695 121.971 121.223 0.089 0.000 2.653 2 L HA 0.200 4.540 4.340 -0.000 0.000 0.231 2 L C 1.225 178.126 176.870 0.051 0.000 1.153 2 L CA 0.191 55.077 54.840 0.078 0.000 0.933 2 L CB -0.638 41.480 42.059 0.098 0.000 1.175 2 L HN 0.675 nan 8.230 nan 0.000 0.473 3 K N 2.425 122.862 120.400 0.061 0.000 2.485 3 K HA 0.294 4.614 4.320 -0.000 0.000 0.277 3 K C -0.399 176.237 176.600 0.059 0.000 0.990 3 K CA 0.364 56.691 56.287 0.067 0.000 0.994 3 K CB 0.763 33.300 32.500 0.062 0.000 0.906 3 K HN 0.160 nan 8.250 nan 0.000 0.488 4 L N -0.136 121.143 121.223 0.093 0.000 2.540 4 L HA 0.507 4.847 4.340 -0.000 0.000 0.256 4 L C -1.184 175.805 176.870 0.199 0.000 1.001 4 L CA -1.058 53.838 54.840 0.093 0.000 0.843 4 L CB 2.062 44.128 42.059 0.011 0.000 1.436 4 L HN 0.426 nan 8.230 nan 0.000 0.410 5 N N 2.034 120.836 118.700 0.169 0.000 2.342 5 N HA 0.823 5.563 4.740 -0.000 0.000 0.293 5 N C -1.631 174.024 175.510 0.242 0.000 1.026 5 N CA -0.505 52.681 53.050 0.225 0.000 0.857 5 N CB 2.628 41.190 38.487 0.125 0.000 1.256 5 N HN 0.511 nan 8.380 nan 0.000 0.484 6 L N 1.953 123.411 121.223 0.391 0.000 2.505 6 L HA 0.367 4.707 4.340 -0.000 0.000 0.259 6 L C 0.249 177.379 176.870 0.434 0.000 0.952 6 L CA -0.750 54.292 54.840 0.336 0.000 0.840 6 L CB 2.401 44.588 42.059 0.214 0.000 1.358 6 L HN 0.533 nan 8.230 nan 0.000 0.409 7 L N 1.583 122.999 121.223 0.322 0.000 3.843 7 L HA -0.255 4.085 4.340 -0.000 0.000 0.411 7 L C 0.257 177.344 176.870 0.361 0.000 1.205 7 L CA 0.781 55.827 54.840 0.344 0.000 0.945 7 L CB -1.472 40.831 42.059 0.406 0.000 1.929 7 L HN 0.968 nan 8.230 nan 0.000 0.934 8 D N -0.753 119.772 120.400 0.209 0.000 2.945 8 D HA -0.191 4.449 4.640 -0.000 0.000 0.225 8 D C 0.225 176.431 176.300 -0.158 0.000 1.158 8 D CA 1.592 55.612 54.000 0.034 0.000 0.805 8 D CB -0.361 40.421 40.800 -0.031 0.000 1.098 8 D HN 0.708 nan 8.370 nan 0.000 0.426 9 H N -1.888 117.192 119.070 0.016 0.000 2.797 9 H HA 0.616 5.172 4.556 -0.000 0.000 0.372 9 H C -0.195 175.010 175.328 -0.206 0.000 1.168 9 H CA -0.916 55.025 56.048 -0.180 0.000 1.163 9 H CB 1.790 31.307 29.762 -0.408 0.000 1.778 9 H HN -0.165 nan 8.280 nan 0.000 0.551 10 V N 2.704 122.496 119.914 -0.202 0.000 2.483 10 V HA 0.295 4.415 4.120 -0.000 0.000 0.295 10 V C -0.631 175.276 176.094 -0.312 0.000 1.035 10 V CA -0.500 61.733 62.300 -0.113 0.000 0.896 10 V CB 0.805 32.597 31.823 -0.052 0.000 0.986 10 V HN 0.452 nan 8.190 nan 0.000 0.447 11 F N 1.555 121.529 119.950 0.040 0.000 2.529 11 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 11 F C 1.037 176.839 175.800 0.005 0.000 1.118 11 F CA -0.591 57.419 58.000 0.017 0.000 0.915 11 F CB 2.094 41.084 39.000 -0.018 0.000 1.161 11 F HN 0.531 nan 8.300 nan 0.000 0.445 12 A N 2.749 125.666 122.820 0.162 0.000 2.067 12 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 12 A C 0.288 177.936 177.584 0.108 0.000 1.158 12 A CA 1.693 53.794 52.037 0.107 0.000 0.661 12 A CB -0.859 18.188 19.000 0.079 0.000 0.801 12 A HN 0.901 nan 8.150 nan 0.000 0.452 13 N N -4.029 114.737 118.700 0.109 0.000 3.185 13 N HA 0.295 5.035 4.740 -0.000 0.000 0.238 13 N C -3.018 172.438 175.510 -0.090 0.000 1.451 13 N CA -1.022 52.056 53.050 0.047 0.000 0.888 13 N CB 0.711 39.298 38.487 0.167 0.000 1.413 13 N HN -0.203 nan 8.380 nan 0.000 0.511 14 P HA 0.156 nan 4.420 nan 0.000 0.245 14 P C -0.796 176.160 177.300 -0.573 0.000 1.212 14 P CA 0.409 63.186 63.100 -0.538 0.000 0.774 14 P CB -0.148 31.175 31.700 -0.629 0.000 0.999 15 F N 2.208 122.107 119.950 -0.085 0.000 2.384 15 F HA 0.451 4.978 4.527 -0.000 0.000 0.338 15 F C 1.221 176.937 175.800 -0.141 0.000 1.103 15 F CA -0.482 57.503 58.000 -0.026 0.000 1.157 15 F CB 0.668 39.785 39.000 0.195 0.000 1.167 15 F HN -0.154 nan 8.300 nan 0.000 0.529 16 M N 1.589 121.263 119.600 0.124 0.000 2.721 16 M HA 0.484 4.964 4.480 -0.000 0.000 0.271 16 M C -1.231 175.185 176.300 0.194 0.000 1.259 16 M CA -1.237 54.045 55.300 -0.030 0.000 0.835 16 M CB 2.121 34.646 32.600 -0.125 0.000 1.689 16 M HN 0.508 nan 8.290 nan 0.000 0.470 17 N N 1.185 119.988 118.700 0.172 0.000 2.415 17 N HA 0.398 5.138 4.740 -0.000 0.000 0.248 17 N C -0.623 174.919 175.510 0.052 0.000 1.271 17 N CA -0.175 52.994 53.050 0.198 0.000 0.913 17 N CB 0.750 39.325 38.487 0.146 0.000 1.129 17 N HN 0.830 nan 8.380 nan 0.000 0.444 18 A N 0.427 123.263 122.820 0.026 0.000 2.388 18 A HA 0.538 4.858 4.320 -0.000 0.000 0.257 18 A C 0.634 178.212 177.584 -0.011 0.000 1.095 18 A CA -0.367 51.665 52.037 -0.009 0.000 0.791 18 A CB -0.291 18.701 19.000 -0.012 0.000 1.029 18 A HN 0.989 nan 8.150 nan 0.000 0.489 19 A N 1.036 123.846 122.820 -0.017 0.000 2.555 19 A HA 0.455 4.775 4.320 -0.000 0.000 0.233 19 A C 1.685 179.253 177.584 -0.027 0.000 1.060 19 A CA 0.986 53.010 52.037 -0.022 0.000 0.759 19 A CB -0.610 18.379 19.000 -0.018 0.000 0.995 19 A HN 2.765 nan 8.150 nan 0.000 0.506 20 G N 0.153 108.929 108.800 -0.041 0.000 2.268 20 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.240 20 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.240 20 G C 0.204 175.074 174.900 -0.051 0.000 1.010 20 G CA 0.220 45.294 45.100 -0.042 0.000 0.618 20 G HN 1.613 nan 8.290 nan 0.000 0.516 21 V N 1.674 121.562 119.914 -0.044 0.000 2.370 21 V HA 0.658 4.778 4.120 -0.000 0.000 0.283 21 V C 0.948 177.022 176.094 -0.034 0.000 1.023 21 V CA 0.095 62.358 62.300 -0.062 0.000 0.857 21 V CB 1.380 33.166 31.823 -0.061 0.000 0.985 21 V HN 1.347 nan 8.190 nan 0.000 0.443 22 L N 6.216 127.412 121.223 -0.045 0.000 3.660 22 L HA -0.207 4.133 4.340 -0.000 0.000 0.440 22 L C 0.498 177.367 176.870 -0.002 0.000 1.262 22 L CA 1.576 56.406 54.840 -0.017 0.000 0.837 22 L CB -0.836 41.229 42.059 0.010 0.000 1.689 22 L HN 1.090 nan 8.230 nan 0.000 0.890 23 C N -4.568 114.728 119.300 -0.007 0.000 3.823 23 C HA 0.516 4.976 4.460 -0.000 0.000 0.312 23 C C 1.671 176.699 174.990 0.064 0.000 2.628 23 C CA 0.081 59.102 59.018 0.004 0.000 1.581 23 C CB -0.416 27.316 27.740 -0.014 0.000 3.295 23 C HN 0.463 nan 8.230 nan 0.000 0.382 24 S N 1.704 117.448 115.700 0.073 0.000 2.441 24 S HA 0.163 4.632 4.470 -0.000 0.000 0.224 24 S C 1.109 175.800 174.600 0.152 0.000 1.043 24 S CA 1.388 59.684 58.200 0.160 0.000 0.948 24 S CB 0.251 63.486 63.200 0.057 0.000 0.810 24 S HN 0.938 nan 8.310 nan 0.000 0.504 25 T N -0.773 113.787 114.554 0.009 0.000 2.940 25 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 25 T C 0.669 175.375 174.700 0.010 0.000 1.045 25 T CA -0.743 61.269 62.100 -0.147 0.000 1.018 25 T CB 1.926 70.714 68.868 -0.134 0.000 1.151 25 T HN 0.082 nan 8.240 nan 0.000 0.529 26 E N 0.128 120.378 120.200 0.083 0.000 2.085 26 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 26 E C 1.842 178.499 176.600 0.095 0.000 0.994 26 E CA 1.516 58.061 56.400 0.241 0.000 0.801 26 E CB -0.060 29.829 29.700 0.315 0.000 0.743 26 E HN 0.830 nan 8.360 nan 0.000 0.453 27 E N 0.220 120.447 120.200 0.045 0.000 2.058 27 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 27 E C 1.543 178.156 176.600 0.021 0.000 0.997 27 E CA 1.656 58.075 56.400 0.030 0.000 0.801 27 E CB -0.033 29.671 29.700 0.006 0.000 0.746 27 E HN 0.291 nan 8.360 nan 0.000 0.450 28 D N 0.533 120.936 120.400 0.003 0.000 2.097 28 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 28 D C 2.176 178.474 176.300 -0.003 0.000 0.989 28 D CA 0.934 54.934 54.000 0.000 0.000 0.827 28 D CB -0.263 40.534 40.800 -0.005 0.000 0.966 28 D HN 0.272 nan 8.370 nan 0.000 0.456 29 L N 0.294 121.488 121.223 -0.048 0.000 2.093 29 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 29 L C 2.620 179.509 176.870 0.032 0.000 1.085 29 L CA 0.837 55.600 54.840 -0.128 0.000 0.755 29 L CB -0.170 41.534 42.059 -0.591 0.000 0.904 29 L HN -0.074 nan 8.230 nan 0.000 0.435 30 R N -0.962 119.587 120.500 0.083 0.000 2.081 30 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 30 R C 2.498 178.846 176.300 0.081 0.000 1.131 30 R CA 1.683 57.857 56.100 0.124 0.000 0.960 30 R CB -0.825 29.542 30.300 0.112 0.000 0.856 30 R HN 0.455 nan 8.270 nan 0.000 0.436 31 C N 0.696 120.030 119.300 0.058 0.000 2.436 31 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 31 C C 2.712 177.738 174.990 0.060 0.000 1.241 31 C CA 0.700 59.749 59.018 0.051 0.000 1.721 31 C CB -0.619 27.146 27.740 0.040 0.000 2.043 31 C HN 0.421 nan 8.230 nan 0.000 0.472 32 M N 0.538 120.173 119.600 0.058 0.000 2.108 32 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 32 M C 2.086 178.407 176.300 0.035 0.000 1.066 32 M CA 2.125 57.454 55.300 0.048 0.000 1.107 32 M CB -2.009 30.613 32.600 0.036 0.000 1.356 32 M HN 0.491 nan 8.290 nan 0.000 0.406 33 T N 0.735 115.339 114.554 0.083 0.000 2.788 33 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 33 T C 1.753 176.479 174.700 0.044 0.000 1.044 33 T CA 1.541 63.701 62.100 0.100 0.000 1.139 33 T CB -0.270 68.697 68.868 0.165 0.000 0.867 33 T HN 0.505 nan 8.240 nan 0.000 0.454 34 A N 1.723 124.569 122.820 0.043 0.000 2.119 34 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 34 A C 1.706 179.308 177.584 0.031 0.000 1.153 34 A CA 0.668 52.723 52.037 0.031 0.000 0.692 34 A CB -0.546 18.474 19.000 0.034 0.000 0.799 34 A HN 0.563 nan 8.150 nan 0.000 0.458 35 S N -0.011 115.709 115.700 0.033 0.000 2.617 35 S HA 0.204 4.674 4.470 -0.000 0.000 0.255 35 S C 1.021 175.624 174.600 0.004 0.000 1.318 35 S CA 0.324 58.553 58.200 0.048 0.000 0.978 35 S CB 0.682 63.936 63.200 0.090 0.000 0.961 35 S HN 0.850 nan 8.310 nan 0.000 0.582 36 S N -0.213 115.508 115.700 0.036 0.000 2.634 36 S HA 0.175 4.645 4.470 -0.000 0.000 0.221 36 S C 0.736 175.299 174.600 -0.061 0.000 0.952 36 S CA -0.043 58.171 58.200 0.024 0.000 0.930 36 S CB -1.188 62.061 63.200 0.082 0.000 0.780 36 S HN 1.095 nan 8.310 nan 0.000 0.498 37 S N 0.605 116.090 115.700 -0.358 0.000 2.566 37 S HA 0.380 4.850 4.470 -0.000 0.000 0.280 37 S C 1.371 175.861 174.600 -0.183 0.000 1.343 37 S CA -0.044 57.788 58.200 -0.613 0.000 1.036 37 S CB 0.687 63.123 63.200 -1.275 0.000 0.866 37 S HN 0.421 nan 8.310 nan 0.000 0.526 38 G N 1.391 110.158 108.800 -0.056 0.000 2.511 38 G HA2 0.450 4.409 3.960 -0.000 0.000 0.217 38 G HA3 0.450 4.409 3.960 -0.000 0.000 0.217 38 G C 0.401 175.410 174.900 0.182 0.000 1.133 38 G CA 0.419 45.573 45.100 0.090 0.000 0.792 38 G HN 1.388 nan 8.290 nan 0.000 0.539 39 A N -1.090 121.789 122.820 0.098 0.000 2.557 39 A HA 0.744 5.064 4.320 -0.000 0.000 0.292 39 A C -1.410 176.215 177.584 0.068 0.000 1.139 39 A CA -0.519 51.635 52.037 0.195 0.000 0.665 39 A CB 0.677 19.989 19.000 0.520 0.000 1.285 39 A HN 0.851 nan 8.150 nan 0.000 0.433 40 L N -1.842 119.464 121.223 0.140 0.000 2.409 40 L HA 1.001 5.341 4.340 -0.000 0.000 0.255 40 L C -1.415 175.554 176.870 0.164 0.000 1.027 40 L CA -1.070 53.817 54.840 0.078 0.000 0.834 40 L CB 1.723 43.799 42.059 0.028 0.000 1.426 40 L HN 0.998 nan 8.230 nan 0.000 0.411 41 V N 1.100 121.068 119.914 0.089 0.000 2.709 41 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 41 V C 0.131 176.247 176.094 0.037 0.000 1.062 41 V CA 0.230 62.599 62.300 0.115 0.000 0.901 41 V CB 2.415 34.271 31.823 0.055 0.000 1.003 41 V HN 1.153 nan 8.190 nan 0.000 0.425 42 S N 4.822 120.537 115.700 0.026 0.000 2.614 42 S HA 0.488 4.958 4.470 -0.000 0.000 0.265 42 S C -0.087 174.417 174.600 -0.160 0.000 1.303 42 S CA -0.453 57.711 58.200 -0.060 0.000 1.000 42 S CB 0.935 64.116 63.200 -0.033 0.000 0.935 42 S HN 0.948 nan 8.310 nan 0.000 0.551 43 K N 1.220 121.456 120.400 -0.273 0.000 2.448 43 K HA 0.147 4.467 4.320 -0.000 0.000 0.278 43 K C -0.225 176.157 176.600 -0.364 0.000 1.009 43 K CA 0.346 56.468 56.287 -0.276 0.000 0.995 43 K CB -0.039 32.326 32.500 -0.225 0.000 0.917 43 K HN 0.567 nan 8.250 nan 0.000 0.481 44 S N 3.355 118.947 115.700 -0.179 0.000 2.546 44 S HA 0.037 4.506 4.470 -0.000 0.000 0.290 44 S C 0.063 174.587 174.600 -0.126 0.000 1.262 44 S CA -0.264 57.862 58.200 -0.124 0.000 1.083 44 S CB -0.967 62.198 63.200 -0.059 0.000 0.859 44 S HN 0.718 nan 8.310 nan 0.000 0.495 45 C N 2.958 122.207 119.300 -0.084 0.000 2.505 45 C HA 0.973 5.433 4.460 -0.000 0.000 0.358 45 C C 0.427 175.472 174.990 0.092 0.000 1.226 45 C CA -0.864 58.176 59.018 0.037 0.000 1.900 45 C CB 0.819 28.654 27.740 0.159 0.000 2.306 45 C HN 0.780 nan 8.230 nan 0.000 0.512 46 T N -1.292 113.347 114.554 0.142 0.000 2.926 46 T HA 0.459 4.809 4.350 -0.000 0.000 0.289 46 T C 0.768 175.554 174.700 0.144 0.000 1.054 46 T CA -0.212 61.943 62.100 0.092 0.000 1.015 46 T CB 1.241 70.149 68.868 0.065 0.000 1.167 46 T HN 0.702 nan 8.240 nan 0.000 0.526 47 S N 0.485 116.226 115.700 0.068 0.000 2.359 47 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 47 S C 1.188 175.876 174.600 0.146 0.000 1.035 47 S CA 1.138 59.395 58.200 0.095 0.000 1.018 47 S CB -0.609 62.599 63.200 0.014 0.000 0.876 47 S HN 1.067 nan 8.310 nan 0.000 0.448 48 A N 1.491 124.374 122.820 0.105 0.000 2.320 48 A HA 0.686 5.006 4.320 -0.000 0.000 0.334 48 A C -2.763 174.885 177.584 0.107 0.000 1.147 48 A CA -2.030 50.066 52.037 0.098 0.000 0.820 48 A CB 0.287 19.324 19.000 0.063 0.000 1.218 48 A HN 0.076 nan 8.150 nan 0.000 0.482 49 P HA 0.260 nan 4.420 nan 0.000 0.269 49 P C -0.665 176.674 177.300 0.064 0.000 1.217 49 P CA 0.219 63.369 63.100 0.084 0.000 0.783 49 P CB 0.390 32.118 31.700 0.047 0.000 0.898 50 R N 1.319 121.856 120.500 0.061 0.000 2.621 50 R HA 0.216 4.556 4.340 -0.000 0.000 0.284 50 R C -0.031 176.289 176.300 0.033 0.000 0.998 50 R CA -0.591 55.536 56.100 0.045 0.000 0.895 50 R CB 1.505 31.835 30.300 0.049 0.000 1.195 50 R HN 0.327 nan 8.270 nan 0.000 0.450 51 D N 1.210 121.624 120.400 0.024 0.000 2.277 51 D HA 0.068 4.708 4.640 -0.000 0.000 0.208 51 D C 1.118 177.431 176.300 0.020 0.000 0.962 51 D CA 1.403 55.414 54.000 0.017 0.000 0.865 51 D CB 0.176 40.984 40.800 0.013 0.000 0.939 51 D HN 0.823 nan 8.370 nan 0.000 0.510 52 G N 0.463 109.278 108.800 0.025 0.000 2.693 52 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 52 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 52 G C -0.153 174.763 174.900 0.026 0.000 1.354 52 G CA -0.569 44.547 45.100 0.026 0.000 0.873 52 G HN 0.166 nan 8.290 nan 0.000 0.562 53 N N 1.536 120.255 118.700 0.031 0.000 2.424 53 N HA 0.538 5.278 4.740 -0.000 0.000 0.257 53 N C -2.244 173.286 175.510 0.033 0.000 1.250 53 N CA -0.886 52.184 53.050 0.033 0.000 0.946 53 N CB 0.206 38.718 38.487 0.040 0.000 1.175 53 N HN 0.383 nan 8.380 nan 0.000 0.477 54 P HA 0.107 nan 4.420 nan 0.000 0.271 54 P C -0.353 176.969 177.300 0.036 0.000 1.216 54 P CA 0.117 63.235 63.100 0.030 0.000 0.776 54 P CB 0.612 32.329 31.700 0.028 0.000 0.881 55 E N 3.253 123.473 120.200 0.034 0.000 2.349 55 E HA 0.227 4.577 4.350 -0.000 0.000 0.265 55 E C -1.833 174.789 176.600 0.036 0.000 1.064 55 E CA -1.683 54.740 56.400 0.038 0.000 0.886 55 E CB -0.103 29.617 29.700 0.034 0.000 1.036 55 E HN 0.435 nan 8.360 nan 0.000 0.413 56 P HA 0.048 nan 4.420 nan 0.000 0.275 56 P C -0.473 176.863 177.300 0.061 0.000 1.227 56 P CA 0.085 63.215 63.100 0.049 0.000 0.781 56 P CB 0.709 32.434 31.700 0.042 0.000 0.906 57 R N 1.404 121.954 120.500 0.085 0.000 2.539 57 R HA 0.221 4.561 4.340 -0.000 0.000 0.342 57 R C -0.793 175.604 176.300 0.162 0.000 0.941 57 R CA -0.432 55.728 56.100 0.100 0.000 1.146 57 R CB 0.254 30.605 30.300 0.086 0.000 1.541 57 R HN 0.432 nan 8.270 nan 0.000 0.525 58 Y N 1.465 121.778 120.300 0.022 0.000 2.457 58 Y HA 0.625 5.175 4.550 -0.000 0.000 0.343 58 Y C -1.461 174.440 175.900 0.002 0.000 0.994 58 Y CA -1.073 57.039 58.100 0.020 0.000 1.031 58 Y CB 2.068 40.531 38.460 0.005 0.000 1.246 58 Y HN -0.123 nan 8.280 nan 0.000 0.449 59 M N 5.151 124.337 119.600 -0.690 0.000 2.378 59 M HA 0.634 5.114 4.480 -0.000 0.000 0.289 59 M C -1.197 174.561 176.300 -0.903 0.000 1.136 59 M CA -0.676 54.240 55.300 -0.641 0.000 0.917 59 M CB 1.797 34.243 32.600 -0.257 0.000 1.669 59 M HN 0.809 nan 8.290 nan 0.000 0.461 60 A N 2.783 125.084 122.820 -0.864 0.000 2.337 60 A HA 1.005 5.325 4.320 -0.000 0.000 0.331 60 A C -1.443 175.632 177.584 -0.849 0.000 1.137 60 A CA -0.323 51.364 52.037 -0.584 0.000 0.807 60 A CB 1.137 20.031 19.000 -0.177 0.000 1.250 60 A HN 0.695 nan 8.150 nan 0.000 0.468 61 F N -0.002 119.951 119.950 0.004 0.000 2.664 61 F HA 0.503 5.030 4.527 -0.000 0.000 0.317 61 F C -1.693 174.103 175.800 -0.006 0.000 1.108 61 F CA -1.580 56.427 58.000 0.012 0.000 0.957 61 F CB 1.688 40.717 39.000 0.049 0.000 1.365 61 F HN 0.374 nan 8.300 nan 0.000 0.475 62 P HA -0.121 nan 4.420 nan 0.000 0.217 62 P C 1.262 178.512 177.300 -0.084 0.000 1.151 62 P CA 1.586 64.695 63.100 0.016 0.000 0.849 62 P CB 0.244 31.944 31.700 -0.001 0.000 0.787 63 L N -3.168 117.968 121.223 -0.147 0.000 2.592 63 L HA 0.337 4.677 4.340 -0.000 0.000 0.227 63 L C 1.246 177.836 176.870 -0.466 0.000 1.127 63 L CA 0.174 54.731 54.840 -0.471 0.000 0.884 63 L CB -0.256 41.290 42.059 -0.854 0.000 1.065 63 L HN 0.131 nan 8.230 nan 0.000 0.457 64 G N -0.447 108.353 108.800 -0.001 0.000 2.373 64 G HA2 0.118 4.078 3.960 -0.000 0.000 0.250 64 G HA3 0.118 4.078 3.960 -0.000 0.000 0.250 64 G C -1.294 173.817 174.900 0.352 0.000 1.304 64 G CA 0.034 45.288 45.100 0.256 0.000 0.948 64 G HN 0.087 nan 8.290 nan 0.000 0.474 65 S N -1.332 114.569 115.700 0.336 0.000 2.661 65 S HA 0.854 5.324 4.470 -0.000 0.000 0.285 65 S C -0.913 173.774 174.600 0.146 0.000 1.138 65 S CA -0.457 57.837 58.200 0.156 0.000 0.855 65 S CB 2.228 65.453 63.200 0.040 0.000 1.136 65 S HN 1.665 nan 8.310 nan 0.000 0.484 66 I N 1.558 122.135 120.570 0.012 0.000 2.647 66 I HA 0.688 4.858 4.170 -0.000 0.000 0.295 66 I C -1.945 174.170 176.117 -0.002 0.000 1.078 66 I CA -0.658 60.659 61.300 0.028 0.000 1.048 66 I CB 1.977 39.994 38.000 0.029 0.000 1.239 66 I HN 1.111 nan 8.210 nan 0.000 0.421 67 N N 3.063 121.813 118.700 0.082 0.000 2.484 67 N HA 0.418 5.158 4.740 -0.000 0.000 0.269 67 N C -1.746 173.830 175.510 0.110 0.000 1.237 67 N CA -0.672 52.462 53.050 0.139 0.000 0.838 67 N CB 2.183 40.840 38.487 0.284 0.000 1.593 67 N HN 0.267 nan 8.380 nan 0.000 0.485 68 S N 1.727 117.490 115.700 0.106 0.000 2.235 68 S HA 0.233 4.702 4.470 -0.000 0.000 0.152 68 S C 0.550 175.197 174.600 0.077 0.000 1.649 68 S CA -0.659 57.592 58.200 0.085 0.000 1.277 68 S CB -0.275 62.974 63.200 0.080 0.000 1.299 68 S HN 0.589 nan 8.310 nan 0.000 0.388 69 M N 1.419 121.066 119.600 0.079 0.000 2.080 69 M HA 0.109 4.589 4.480 -0.000 0.000 0.260 69 M C 1.873 178.200 176.300 0.044 0.000 1.068 69 M CA 1.804 57.141 55.300 0.062 0.000 1.109 69 M CB -1.782 30.848 32.600 0.049 0.000 1.342 69 M HN 0.917 nan 8.290 nan 0.000 0.405 70 G N 0.648 109.471 108.800 0.038 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 0.309 175.224 174.900 0.025 0.000 1.039 70 G CA 0.139 45.257 45.100 0.030 0.000 0.759 70 G HN 0.529 nan 8.290 nan 0.000 0.501 71 L N -1.978 119.257 121.223 0.021 0.000 3.597 71 L HA -0.124 4.216 4.340 -0.000 0.000 0.440 71 L C -1.435 175.453 176.870 0.031 0.000 1.277 71 L CA 0.493 55.345 54.840 0.019 0.000 0.852 71 L CB -1.322 40.747 42.059 0.017 0.000 1.708 71 L HN 0.418 nan 8.230 nan 0.000 0.885 72 P HA 0.192 nan 4.420 nan 0.000 0.271 72 P C -0.596 176.737 177.300 0.055 0.000 1.226 72 P CA 0.306 63.428 63.100 0.035 0.000 0.765 72 P CB 1.083 32.796 31.700 0.023 0.000 0.835 73 N N 1.328 120.082 118.700 0.089 0.000 2.961 73 N HA 0.194 4.934 4.740 -0.000 0.000 0.245 73 N C 0.047 175.667 175.510 0.183 0.000 1.404 73 N CA -0.945 52.217 53.050 0.186 0.000 0.880 73 N CB 0.295 38.911 38.487 0.216 0.000 1.461 73 N HN 0.018 nan 8.380 nan 0.000 0.510 74 L N 0.191 121.540 121.223 0.210 0.000 2.610 74 L HA 0.365 4.705 4.340 -0.000 0.000 0.232 74 L C 0.849 177.763 176.870 0.073 0.000 1.149 74 L CA 0.708 55.517 54.840 -0.052 0.000 0.872 74 L CB -1.234 40.497 42.059 -0.547 0.000 0.992 74 L HN 0.993 nan 8.230 nan 0.000 0.447 75 G N -0.908 108.068 108.800 0.293 0.000 2.697 75 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.686 75 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.686 75 G C -0.149 174.995 174.900 0.406 0.000 1.179 75 G CA -0.259 45.016 45.100 0.293 0.000 0.765 75 G HN -0.004 nan 8.290 nan 0.000 0.649 76 F N 1.266 121.370 119.950 0.257 0.000 2.161 76 F HA -0.093 4.434 4.527 0.000 0.000 0.300 76 F C 2.207 178.117 175.800 0.183 0.000 1.089 76 F CA 2.658 60.812 58.000 0.256 0.000 1.282 76 F CB 0.007 39.092 39.000 0.142 0.000 1.010 76 F HN 0.513 nan 8.300 nan 0.000 0.485 77 D N 0.224 120.648 120.400 0.040 0.000 2.116 77 D HA -0.283 4.357 4.640 -0.000 0.000 0.193 77 D C 2.093 178.294 176.300 -0.166 0.000 0.998 77 D CA 1.854 55.790 54.000 -0.106 0.000 0.836 77 D CB -1.054 39.762 40.800 0.027 0.000 0.951 77 D HN 0.431 nan 8.370 nan 0.000 0.449 78 F N 0.627 120.450 119.950 -0.213 0.000 2.102 78 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 78 F C 2.117 177.708 175.800 -0.349 0.000 1.105 78 F CA 1.377 59.185 58.000 -0.320 0.000 1.239 78 F CB -0.520 38.194 39.000 -0.477 0.000 0.991 78 F HN -0.081 nan 8.300 nan 0.000 0.474 79 Y N -0.322 119.866 120.300 -0.186 0.000 2.242 79 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 79 Y C 2.197 177.927 175.900 -0.284 0.000 1.137 79 Y CA 1.147 59.113 58.100 -0.223 0.000 1.181 79 Y CB -1.024 37.454 38.460 0.031 0.000 0.989 79 Y HN 0.183 nan 8.280 nan 0.000 0.527 80 L N 0.890 121.896 121.223 -0.363 0.000 2.017 80 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 80 L C 2.390 179.109 176.870 -0.251 0.000 1.073 80 L CA 1.885 56.484 54.840 -0.401 0.000 0.745 80 L CB -0.681 40.913 42.059 -0.775 0.000 0.894 80 L HN 0.141 nan 8.230 nan 0.000 0.432 81 K N -1.849 118.370 120.400 -0.302 0.000 2.057 81 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 81 K C 2.298 178.744 176.600 -0.255 0.000 1.049 81 K CA 1.772 57.912 56.287 -0.245 0.000 0.931 81 K CB -0.506 31.849 32.500 -0.242 0.000 0.714 81 K HN 0.397 nan 8.250 nan 0.000 0.440 82 Y N 1.018 121.019 120.300 -0.497 0.000 2.081 82 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 82 Y C 2.083 177.902 175.900 -0.135 0.000 1.163 82 Y CA 2.071 59.946 58.100 -0.375 0.000 1.135 82 Y CB -0.580 37.576 38.460 -0.506 0.000 0.970 82 Y HN 0.189 nan 8.280 nan 0.000 0.498 83 A N -0.529 122.240 122.820 -0.086 0.000 1.902 83 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 83 A C 2.430 180.050 177.584 0.059 0.000 1.181 83 A CA 2.398 54.443 52.037 0.013 0.000 0.623 83 A CB -1.269 17.799 19.000 0.114 0.000 0.818 83 A HN 0.611 nan 8.150 nan 0.000 0.443 84 S N -0.883 114.803 115.700 -0.024 0.000 2.406 84 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 84 S C 1.081 175.667 174.600 -0.023 0.000 1.030 84 S CA 1.160 59.357 58.200 -0.006 0.000 0.958 84 S CB -0.111 63.068 63.200 -0.036 0.000 0.811 84 S HN 0.514 nan 8.310 nan 0.000 0.489 85 D N 0.571 120.918 120.400 -0.088 0.000 2.469 85 D HA 0.330 4.970 4.640 -0.000 0.000 0.240 85 D C 1.683 177.902 176.300 -0.136 0.000 1.087 85 D CA 0.307 54.254 54.000 -0.090 0.000 0.876 85 D CB 0.173 40.924 40.800 -0.082 0.000 1.160 85 D HN 0.354 nan 8.370 nan 0.000 0.497 86 L N -0.355 120.709 121.223 -0.266 0.000 2.500 86 L HA 0.146 4.486 4.340 -0.000 0.000 0.219 86 L C 1.149 177.729 176.870 -0.482 0.000 1.057 86 L CA -0.067 54.581 54.840 -0.320 0.000 0.854 86 L CB 0.142 42.046 42.059 -0.259 0.000 1.078 86 L HN 0.075 nan 8.230 nan 0.000 0.480 87 H N 1.794 120.337 119.070 -0.879 0.000 2.764 87 H HA -0.023 4.533 4.556 -0.000 0.000 0.341 87 H C -0.801 174.246 175.328 -0.469 0.000 1.072 87 H CA -0.065 55.473 56.048 -0.849 0.000 1.444 87 H CB 1.090 30.217 29.762 -1.057 0.000 1.458 87 H HN -0.039 nan 8.280 nan 0.000 0.572 88 D N 4.895 124.720 120.400 -0.958 0.000 2.468 88 D HA -0.020 4.620 4.640 -0.000 0.000 0.218 88 D C 0.153 176.002 176.300 -0.752 0.000 1.155 88 D CA -0.143 53.490 54.000 -0.612 0.000 0.924 88 D CB -0.309 40.270 40.800 -0.368 0.000 1.029 88 D HN 0.508 nan 8.370 nan 0.000 0.515 89 Y N 1.186 121.288 120.300 -0.329 0.000 2.574 89 Y HA -0.146 4.404 4.550 -0.000 0.000 0.294 89 Y C 2.579 178.420 175.900 -0.098 0.000 1.142 89 Y CA 0.823 58.855 58.100 -0.113 0.000 1.314 89 Y CB -0.019 38.445 38.460 0.007 0.000 0.991 89 Y HN 0.399 nan 8.280 nan 0.000 0.555 90 S N -0.746 114.947 115.700 -0.011 0.000 2.453 90 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 90 S C 1.813 176.387 174.600 -0.043 0.000 1.005 90 S CA 0.476 58.663 58.200 -0.021 0.000 0.949 90 S CB 0.005 63.187 63.200 -0.029 0.000 0.774 90 S HN 0.236 nan 8.310 nan 0.000 0.510 91 K N 1.856 122.201 120.400 -0.092 0.000 2.021 91 K HA 0.151 4.471 4.320 -0.000 0.000 0.205 91 K C 0.749 177.336 176.600 -0.021 0.000 1.047 91 K CA 1.148 57.395 56.287 -0.067 0.000 0.943 91 K CB -0.199 32.240 32.500 -0.101 0.000 0.725 91 K HN 0.797 nan 8.250 nan 0.000 0.439 92 K N -0.557 119.847 120.400 0.007 0.000 2.685 92 K HA 0.330 4.650 4.320 -0.000 0.000 0.290 92 K C -3.296 173.377 176.600 0.123 0.000 1.018 92 K CA -1.536 54.779 56.287 0.047 0.000 0.860 92 K CB 1.324 33.866 32.500 0.070 0.000 1.498 92 K HN -0.304 nan 8.250 nan 0.000 0.390 93 P HA 0.154 nan 4.420 nan 0.000 0.272 93 P C -1.212 176.066 177.300 -0.037 0.000 1.230 93 P CA -0.572 62.502 63.100 -0.044 0.000 0.788 93 P CB 0.414 31.872 31.700 -0.403 0.000 0.949 94 L N 2.453 123.583 121.223 -0.156 0.000 2.365 94 L HA 0.599 4.939 4.340 -0.000 0.000 0.273 94 L C -1.557 175.217 176.870 -0.159 0.000 1.000 94 L CA -0.386 54.336 54.840 -0.196 0.000 0.819 94 L CB 0.762 42.522 42.059 -0.497 0.000 1.284 94 L HN 0.113 nan 8.230 nan 0.000 0.418 95 F N 5.001 124.965 119.950 0.023 0.000 2.443 95 F HA 0.561 5.088 4.527 -0.000 0.000 0.335 95 F C -0.260 175.592 175.800 0.086 0.000 1.104 95 F CA -0.466 57.591 58.000 0.095 0.000 1.013 95 F CB 1.726 40.796 39.000 0.116 0.000 1.136 95 F HN 0.347 nan 8.300 nan 0.000 0.470 96 L N 2.761 124.152 121.223 0.280 0.000 2.305 96 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 96 L C -0.203 176.772 176.870 0.175 0.000 1.013 96 L CA -0.288 54.669 54.840 0.195 0.000 0.819 96 L CB 1.250 43.426 42.059 0.194 0.000 1.227 96 L HN 0.631 nan 8.230 nan 0.000 0.417 97 S N 5.912 121.668 115.700 0.092 0.000 2.499 97 S HA 0.622 5.092 4.470 -0.000 0.000 0.279 97 S C -0.427 174.182 174.600 0.015 0.000 1.219 97 S CA -0.726 57.507 58.200 0.056 0.000 1.062 97 S CB 0.586 63.794 63.200 0.012 0.000 0.978 97 S HN 0.530 nan 8.310 nan 0.000 0.489 98 I N 1.800 122.375 120.570 0.009 0.000 2.569 98 I HA 0.725 4.895 4.170 -0.000 0.000 0.296 98 I C -0.286 175.814 176.117 -0.028 0.000 1.028 98 I CA -0.508 60.785 61.300 -0.012 0.000 1.082 98 I CB 2.347 40.314 38.000 -0.055 0.000 1.264 98 I HN 0.497 nan 8.210 nan 0.000 0.429 99 S N 4.049 119.736 115.700 -0.022 0.000 2.407 99 S HA 0.511 4.981 4.470 -0.000 0.000 0.166 99 S C 0.155 174.754 174.600 -0.002 0.000 1.445 99 S CA -0.363 57.830 58.200 -0.012 0.000 1.260 99 S CB -0.208 62.982 63.200 -0.017 0.000 1.401 99 S HN 1.107 nan 8.310 nan 0.000 0.379 100 G N 1.049 109.841 108.800 -0.014 0.000 2.614 100 G HA2 0.324 4.284 3.960 -0.000 0.000 0.239 100 G HA3 0.324 4.284 3.960 -0.000 0.000 0.239 100 G C 0.658 175.575 174.900 0.029 0.000 1.240 100 G CA -0.437 44.652 45.100 -0.019 0.000 0.842 100 G HN 0.640 nan 8.290 nan 0.000 0.584 101 L N 0.697 121.931 121.223 0.018 0.000 2.591 101 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 101 L C 1.080 177.985 176.870 0.060 0.000 1.133 101 L CA 0.291 55.155 54.840 0.039 0.000 0.880 101 L CB -0.674 41.396 42.059 0.020 0.000 1.033 101 L HN 0.625 nan 8.230 nan 0.000 0.450 102 S N -3.275 112.442 115.700 0.028 0.000 2.588 102 S HA 0.179 4.649 4.470 -0.000 0.000 0.269 102 S C 0.176 174.614 174.600 -0.269 0.000 1.157 102 S CA -0.492 57.691 58.200 -0.028 0.000 0.824 102 S CB 2.006 65.174 63.200 -0.053 0.000 1.126 102 S HN -0.231 nan 8.310 nan 0.000 0.464 103 V N 1.205 120.771 119.914 -0.580 0.000 2.407 103 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 103 V C 2.120 177.958 176.094 -0.427 0.000 1.055 103 V CA 2.676 64.446 62.300 -0.884 0.000 1.049 103 V CB -1.061 30.245 31.823 -0.862 0.000 0.662 103 V HN 0.939 nan 8.190 nan 0.000 0.455 104 E N 0.141 120.181 120.200 -0.266 0.000 2.077 104 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 104 E C 2.158 178.655 176.600 -0.172 0.000 0.989 104 E CA 1.661 57.953 56.400 -0.180 0.000 0.800 104 E CB -0.270 29.359 29.700 -0.118 0.000 0.746 104 E HN 0.797 nan 8.360 nan 0.000 0.452 105 E N 0.424 120.527 120.200 -0.163 0.000 2.051 105 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 105 E C 1.654 178.133 176.600 -0.202 0.000 0.991 105 E CA 1.080 57.391 56.400 -0.149 0.000 0.799 105 E CB 0.045 29.684 29.700 -0.102 0.000 0.748 105 E HN 0.167 nan 8.360 nan 0.000 0.449 106 N N 0.317 118.884 118.700 -0.222 0.000 2.104 106 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 106 N C 1.975 177.318 175.510 -0.278 0.000 1.024 106 N CA 1.225 54.124 53.050 -0.251 0.000 0.853 106 N CB -0.370 37.978 38.487 -0.231 0.000 1.008 106 N HN 0.074 nan 8.380 nan 0.000 0.424 107 V N 1.896 121.658 119.914 -0.254 0.000 2.287 107 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 107 V C 2.495 178.479 176.094 -0.184 0.000 1.053 107 V CA 1.906 64.083 62.300 -0.206 0.000 1.027 107 V CB -1.000 30.721 31.823 -0.170 0.000 0.646 107 V HN 0.309 nan 8.190 nan 0.000 0.447 108 A N -0.810 121.899 122.820 -0.186 0.000 1.908 108 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 108 A C 2.244 179.672 177.584 -0.260 0.000 1.181 108 A CA 2.416 54.352 52.037 -0.169 0.000 0.627 108 A CB -0.472 18.442 19.000 -0.145 0.000 0.818 108 A HN 0.515 nan 8.150 nan 0.000 0.445 109 M N -0.344 118.994 119.600 -0.437 0.000 2.123 109 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 109 M C 2.245 178.254 176.300 -0.485 0.000 1.069 109 M CA 1.822 56.607 55.300 -0.857 0.000 1.133 109 M CB -0.483 31.480 32.600 -1.061 0.000 1.356 109 M HN 0.467 nan 8.290 nan 0.000 0.415 110 V N -1.639 118.087 119.914 -0.314 0.000 2.515 110 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 110 V C 2.064 178.207 176.094 0.080 0.000 1.058 110 V CA 1.449 63.640 62.300 -0.182 0.000 1.064 110 V CB -0.971 30.620 31.823 -0.387 0.000 0.675 110 V HN 0.389 nan 8.190 nan 0.000 0.461 111 R N 0.319 120.826 120.500 0.011 0.000 2.105 111 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 111 R C 2.614 178.976 176.300 0.104 0.000 1.135 111 R CA 2.086 58.220 56.100 0.057 0.000 0.967 111 R CB -0.308 29.996 30.300 0.007 0.000 0.861 111 R HN 0.515 nan 8.270 nan 0.000 0.442 112 R N -0.127 120.451 120.500 0.130 0.000 2.161 112 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 112 R C 2.107 178.592 176.300 0.308 0.000 1.055 112 R CA 0.371 56.610 56.100 0.232 0.000 0.996 112 R CB -0.162 30.353 30.300 0.358 0.000 0.901 112 R HN 0.072 nan 8.270 nan 0.000 0.456 113 L N 0.887 122.342 121.223 0.387 0.000 2.093 113 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 113 L C 2.141 179.218 176.870 0.344 0.000 1.085 113 L CA 1.648 56.725 54.840 0.394 0.000 0.755 113 L CB -0.659 41.628 42.059 0.380 0.000 0.904 113 L HN 0.113 nan 8.230 nan 0.000 0.435 114 A N 0.936 123.963 122.820 0.344 0.000 1.884 114 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 114 A C 0.040 177.647 177.584 0.039 0.000 1.197 114 A CA 2.366 54.474 52.037 0.119 0.000 0.637 114 A CB -2.336 16.663 19.000 -0.001 0.000 0.827 114 A HN 0.505 nan 8.150 nan 0.000 0.450 115 P HA -0.074 nan 4.420 nan 0.000 0.218 115 P C 1.539 178.853 177.300 0.023 0.000 1.149 115 P CA 1.429 64.542 63.100 0.022 0.000 0.817 115 P CB -0.251 31.466 31.700 0.027 0.000 0.785 116 V N 0.606 120.555 119.914 0.058 0.000 2.453 116 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 116 V C 2.801 178.919 176.094 0.041 0.000 1.048 116 V CA 1.927 64.254 62.300 0.044 0.000 1.049 116 V CB -1.673 30.189 31.823 0.065 0.000 0.672 116 V HN 0.092 nan 8.190 nan 0.000 0.457 117 A N -0.426 122.447 122.820 0.088 0.000 1.902 117 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 117 A C 2.186 179.771 177.584 0.001 0.000 1.181 117 A CA 1.928 54.013 52.037 0.081 0.000 0.623 117 A CB -0.459 18.637 19.000 0.160 0.000 0.818 117 A HN 0.617 nan 8.150 nan 0.000 0.443 118 Q N -1.175 118.609 119.800 -0.027 0.000 2.084 118 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 118 Q C 2.122 178.087 176.000 -0.059 0.000 0.978 118 Q CA 1.702 57.476 55.803 -0.048 0.000 0.844 118 Q CB -0.123 28.585 28.738 -0.051 0.000 0.898 118 Q HN 0.740 nan 8.270 nan 0.000 0.426 119 E N 0.392 120.556 120.200 -0.060 0.000 2.086 119 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 119 E C 1.325 177.838 176.600 -0.145 0.000 0.975 119 E CA 1.098 57.448 56.400 -0.083 0.000 0.813 119 E CB 0.359 30.021 29.700 -0.063 0.000 0.768 119 E HN -0.020 nan 8.360 nan 0.000 0.457 120 K N -1.552 118.736 120.400 -0.186 0.000 2.370 120 K HA 0.290 4.610 4.320 -0.000 0.000 0.194 120 K C 0.988 177.297 176.600 -0.485 0.000 1.070 120 K CA 0.711 56.745 56.287 -0.421 0.000 0.998 120 K CB 1.037 33.283 32.500 -0.424 0.000 0.911 120 K HN 0.236 nan 8.250 nan 0.000 0.533 121 G N 1.975 110.670 108.800 -0.175 0.000 2.143 121 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 121 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 121 G C 0.218 175.183 174.900 0.108 0.000 0.981 121 G CA 0.388 45.495 45.100 0.013 0.000 0.665 121 G HN 0.193 nan 8.290 nan 0.000 0.528 122 V N 0.631 120.595 119.914 0.085 0.000 2.788 122 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 122 V C 0.771 176.926 176.094 0.101 0.000 1.069 122 V CA 0.307 62.701 62.300 0.156 0.000 1.173 122 V CB 0.829 32.786 31.823 0.223 0.000 0.925 122 V HN 0.363 nan 8.190 nan 0.000 0.492 123 L N 6.710 127.925 121.223 -0.014 0.000 2.307 123 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 123 L C -0.393 176.654 176.870 0.296 0.000 1.023 123 L CA -0.732 54.150 54.840 0.070 0.000 0.810 123 L CB 1.612 43.474 42.059 -0.329 0.000 1.231 123 L HN 0.605 nan 8.230 nan 0.000 0.423 124 L N 3.561 125.013 121.223 0.382 0.000 2.331 124 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 124 L C -0.085 177.031 176.870 0.410 0.000 1.106 124 L CA 0.417 55.424 54.840 0.279 0.000 0.824 124 L CB 0.948 42.988 42.059 -0.032 0.000 1.142 124 L HN 0.612 nan 8.230 nan 0.000 0.443 125 E N 4.695 125.104 120.200 0.348 0.000 2.145 125 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 125 E C -1.519 175.140 176.600 0.099 0.000 0.883 125 E CA -0.911 55.655 56.400 0.277 0.000 0.748 125 E CB 1.277 31.201 29.700 0.374 0.000 1.140 125 E HN 0.644 nan 8.360 nan 0.000 0.417 126 L N 5.482 126.735 121.223 0.051 0.000 2.278 126 L HA 0.309 4.649 4.340 -0.000 0.000 0.287 126 L C -0.583 176.280 176.870 -0.011 0.000 1.072 126 L CA -0.249 54.593 54.840 0.003 0.000 0.819 126 L CB 0.684 42.764 42.059 0.035 0.000 1.176 126 L HN 0.421 nan 8.230 nan 0.000 0.435 127 N N 5.375 124.062 118.700 -0.021 0.000 2.402 127 N HA 0.143 4.883 4.740 -0.000 0.000 0.252 127 N C -0.093 175.374 175.510 -0.072 0.000 1.118 127 N CA 0.075 53.099 53.050 -0.043 0.000 0.945 127 N CB 0.388 38.853 38.487 -0.036 0.000 1.147 127 N HN 0.775 nan 8.380 nan 0.000 0.495 128 L N 2.026 123.181 121.223 -0.114 0.000 2.791 128 L HA 0.171 4.511 4.340 -0.000 0.000 0.239 128 L C 0.479 177.209 176.870 -0.233 0.000 1.203 128 L CA 0.011 54.740 54.840 -0.184 0.000 1.002 128 L CB -0.081 41.870 42.059 -0.181 0.000 1.295 128 L HN 0.537 nan 8.230 nan 0.000 0.504 129 S N -2.867 112.714 115.700 -0.197 0.000 3.082 129 S HA 0.040 4.510 4.470 -0.000 0.000 0.253 129 S C 0.105 174.600 174.600 -0.176 0.000 0.961 129 S CA -0.565 57.486 58.200 -0.247 0.000 1.129 129 S CB -0.487 62.564 63.200 -0.248 0.000 1.083 129 S HN 0.264 nan 8.310 nan 0.000 0.605 130 C N 5.458 124.683 119.300 -0.124 0.000 2.648 130 C HA 0.424 4.884 4.460 -0.000 0.000 0.406 130 C C -1.394 173.553 174.990 -0.072 0.000 1.406 130 C CA -0.958 58.015 59.018 -0.074 0.000 1.610 130 C CB 0.234 27.946 27.740 -0.047 0.000 2.451 130 C HN 0.491 nan 8.230 nan 0.000 0.608 131 P HA 0.188 nan 4.420 nan 0.000 0.269 131 P C 0.084 177.392 177.300 0.013 0.000 1.478 131 P CA 0.502 63.591 63.100 -0.018 0.000 1.045 131 P CB 0.086 31.789 31.700 0.006 0.000 1.512 132 N N -0.779 117.928 118.700 0.012 0.000 2.159 132 N HA 0.090 4.830 4.740 -0.000 0.000 0.217 132 N C -0.091 175.432 175.510 0.022 0.000 1.223 132 N CA 0.107 53.175 53.050 0.030 0.000 0.896 132 N CB 1.218 39.730 38.487 0.040 0.000 1.064 132 N HN -0.037 nan 8.380 nan 0.000 0.518 133 V N 3.696 123.615 119.914 0.009 0.000 2.408 133 V HA 0.254 4.374 4.120 -0.000 0.000 0.267 133 V C -2.085 174.011 176.094 0.004 0.000 1.047 133 V CA -1.475 60.830 62.300 0.009 0.000 0.937 133 V CB 1.004 32.830 31.823 0.006 0.000 0.999 133 V HN -0.073 nan 8.190 nan 0.000 0.472 134 P HA 0.160 nan 4.420 nan 0.000 0.261 134 P C 0.992 178.288 177.300 -0.007 0.000 1.183 134 P CA 1.289 64.388 63.100 -0.002 0.000 0.761 134 P CB 0.461 32.162 31.700 0.001 0.000 0.785 135 G N 2.038 110.829 108.800 -0.015 0.000 2.162 135 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 135 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 135 G C 0.040 174.934 174.900 -0.010 0.000 0.976 135 G CA -0.163 44.928 45.100 -0.014 0.000 0.655 135 G HN 0.526 nan 8.290 nan 0.000 0.533 136 K N 1.386 121.780 120.400 -0.010 0.000 2.530 136 K HA 0.356 4.676 4.320 -0.000 0.000 0.230 136 K C -2.360 174.225 176.600 -0.024 0.000 1.002 136 K CA -1.465 54.816 56.287 -0.011 0.000 1.014 136 K CB 2.306 34.803 32.500 -0.005 0.000 1.286 136 K HN 0.254 nan 8.250 nan 0.000 0.480 137 P HA 0.072 nan 4.420 nan 0.000 0.269 137 P C -0.566 176.690 177.300 -0.073 0.000 1.215 137 P CA -0.373 62.710 63.100 -0.028 0.000 0.780 137 P CB 0.627 32.319 31.700 -0.013 0.000 0.898 138 Q N 0.587 120.325 119.800 -0.102 0.000 2.239 138 Q HA 0.005 4.345 4.340 -0.000 0.000 0.286 138 Q C 1.352 177.195 176.000 -0.263 0.000 1.102 138 Q CA 0.129 55.783 55.803 -0.247 0.000 0.936 138 Q CB -0.099 28.337 28.738 -0.503 0.000 1.127 138 Q HN 0.154 nan 8.270 nan 0.000 0.380 139 V N 2.507 122.244 119.914 -0.296 0.000 2.282 139 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 139 V C 1.700 177.608 176.094 -0.311 0.000 1.057 139 V CA 2.327 64.404 62.300 -0.370 0.000 1.032 139 V CB -0.717 30.715 31.823 -0.651 0.000 0.645 139 V HN 0.958 nan 8.190 nan 0.000 0.447 140 A N -2.150 120.490 122.820 -0.300 0.000 2.239 140 A HA -0.048 4.272 4.320 -0.000 0.000 0.209 140 A C 1.668 179.184 177.584 -0.114 0.000 1.171 140 A CA 0.526 52.470 52.037 -0.156 0.000 0.768 140 A CB -0.549 18.412 19.000 -0.066 0.000 0.790 140 A HN 0.587 nan 8.150 nan 0.000 0.478 141 Y N -0.422 119.718 120.300 -0.266 0.000 2.466 141 Y HA 0.166 4.716 4.550 -0.000 0.000 0.272 141 Y C 0.300 175.885 175.900 -0.525 0.000 1.169 141 Y CA -0.815 57.061 58.100 -0.374 0.000 1.285 141 Y CB 0.237 38.560 38.460 -0.228 0.000 1.078 141 Y HN 0.329 nan 8.280 nan 0.000 0.523 142 D N -0.590 119.634 120.400 -0.293 0.000 2.454 142 D HA 0.122 4.762 4.640 -0.000 0.000 0.247 142 D C 0.345 176.530 176.300 -0.192 0.000 1.129 142 D CA -0.440 53.412 54.000 -0.246 0.000 0.877 142 D CB 0.109 40.843 40.800 -0.111 0.000 1.082 142 D HN -0.100 nan 8.370 nan 0.000 0.537 143 F N 1.712 121.693 119.950 0.053 0.000 2.216 143 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 143 F C 2.269 178.109 175.800 0.066 0.000 1.085 143 F CA 0.628 58.664 58.000 0.061 0.000 1.326 143 F CB -0.300 38.731 39.000 0.051 0.000 1.027 143 F HN 0.374 nan 8.300 nan 0.000 0.497 144 E N 0.649 120.973 120.200 0.207 0.000 2.106 144 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 144 E C 2.226 178.906 176.600 0.134 0.000 0.984 144 E CA 1.235 57.729 56.400 0.157 0.000 0.806 144 E CB -0.487 29.285 29.700 0.119 0.000 0.750 144 E HN 0.210 nan 8.360 nan 0.000 0.458 145 A N 0.638 123.510 122.820 0.086 0.000 1.898 145 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 145 A C 2.352 179.974 177.584 0.063 0.000 1.181 145 A CA 1.733 53.819 52.037 0.082 0.000 0.620 145 A CB -0.638 18.354 19.000 -0.013 0.000 0.819 145 A HN 0.433 nan 8.150 nan 0.000 0.442 146 M N -0.797 118.808 119.600 0.009 0.000 2.080 146 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 146 M C 2.378 178.739 176.300 0.101 0.000 1.068 146 M CA 2.197 57.504 55.300 0.012 0.000 1.109 146 M CB -0.222 32.445 32.600 0.112 0.000 1.342 146 M HN 0.508 nan 8.290 nan 0.000 0.405 147 R N -0.784 119.828 120.500 0.187 0.000 2.081 147 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 147 R C 1.805 178.221 176.300 0.192 0.000 1.131 147 R CA 2.275 58.527 56.100 0.252 0.000 0.960 147 R CB -0.490 29.989 30.300 0.297 0.000 0.856 147 R HN 0.378 nan 8.270 nan 0.000 0.436 148 T N 0.184 114.851 114.554 0.188 0.000 2.684 148 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 148 T C 1.413 176.193 174.700 0.133 0.000 1.036 148 T CA 1.619 63.816 62.100 0.161 0.000 1.148 148 T CB -0.410 68.557 68.868 0.166 0.000 0.863 148 T HN 0.279 nan 8.240 nan 0.000 0.436 149 Y N 1.233 121.501 120.300 -0.053 0.000 2.181 149 Y HA 0.010 4.560 4.550 -0.000 0.000 0.288 149 Y C 2.229 178.031 175.900 -0.164 0.000 1.146 149 Y CA 0.633 58.675 58.100 -0.096 0.000 1.164 149 Y CB -0.622 37.785 38.460 -0.089 0.000 0.982 149 Y HN 0.159 nan 8.280 nan 0.000 0.515 150 L N -0.757 120.402 121.223 -0.107 0.000 2.109 150 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 150 L C 2.353 178.950 176.870 -0.455 0.000 1.086 150 L CA 1.173 55.741 54.840 -0.452 0.000 0.760 150 L CB -0.615 40.771 42.059 -1.121 0.000 0.910 150 L HN 0.253 nan 8.230 nan 0.000 0.437 151 Q N -0.413 119.265 119.800 -0.203 0.000 2.030 151 Q HA -0.247 4.092 4.340 -0.000 0.000 0.204 151 Q C 2.344 178.383 176.000 0.064 0.000 0.986 151 Q CA 1.555 57.453 55.803 0.157 0.000 0.843 151 Q CB -0.095 28.785 28.738 0.237 0.000 0.904 151 Q HN 0.507 nan 8.270 nan 0.000 0.420 152 Q N -0.258 119.536 119.800 -0.010 0.000 2.083 152 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 152 Q C 2.291 178.239 176.000 -0.087 0.000 0.969 152 Q CA 1.132 56.905 55.803 -0.050 0.000 0.838 152 Q CB 0.046 28.721 28.738 -0.105 0.000 0.900 152 Q HN 0.255 nan 8.270 nan 0.000 0.436 153 V N 0.660 120.486 119.914 -0.146 0.000 2.295 153 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 153 V C 2.320 178.311 176.094 -0.171 0.000 1.049 153 V CA 1.779 63.929 62.300 -0.250 0.000 1.024 153 V CB -0.567 30.993 31.823 -0.438 0.000 0.648 153 V HN 0.274 nan 8.190 nan 0.000 0.447 154 S N 0.076 115.772 115.700 -0.007 0.000 2.365 154 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 154 S C 1.895 176.579 174.600 0.140 0.000 1.039 154 S CA 2.017 60.338 58.200 0.203 0.000 1.033 154 S CB -0.468 62.935 63.200 0.339 0.000 0.887 154 S HN 0.451 nan 8.310 nan 0.000 0.447 155 L N 1.558 122.837 121.223 0.093 0.000 2.046 155 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 155 L C 2.265 179.159 176.870 0.041 0.000 1.077 155 L CA 1.920 56.801 54.840 0.067 0.000 0.747 155 L CB -0.890 41.201 42.059 0.054 0.000 0.896 155 L HN 0.249 nan 8.230 nan 0.000 0.432 156 A N -2.162 120.669 122.820 0.018 0.000 1.970 156 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 156 A C 2.103 179.729 177.584 0.070 0.000 1.170 156 A CA 1.482 53.527 52.037 0.014 0.000 0.645 156 A CB -0.714 18.264 19.000 -0.036 0.000 0.816 156 A HN 0.589 nan 8.150 nan 0.000 0.447 157 Y N -0.682 119.561 120.300 -0.095 0.000 2.314 157 Y HA 0.329 4.879 4.550 -0.000 0.000 0.294 157 Y C 1.787 177.678 175.900 -0.015 0.000 1.139 157 Y CA 0.864 58.910 58.100 -0.090 0.000 1.162 157 Y CB -0.167 38.167 38.460 -0.210 0.000 1.121 157 Y HN 0.480 nan 8.280 nan 0.000 0.529 158 G N 0.982 109.801 108.800 0.032 0.000 2.155 158 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 158 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 158 G C -0.262 174.592 174.900 -0.077 0.000 0.983 158 G CA 0.649 45.742 45.100 -0.011 0.000 0.676 158 G HN 0.377 nan 8.290 nan 0.000 0.528 159 L N 0.236 121.364 121.223 -0.158 0.000 2.350 159 L HA 0.572 4.912 4.340 -0.000 0.000 0.260 159 L C -2.043 174.959 176.870 0.220 0.000 1.015 159 L CA -2.723 52.025 54.840 -0.153 0.000 0.821 159 L CB 2.428 44.126 42.059 -0.601 0.000 1.370 159 L HN -0.163 nan 8.230 nan 0.000 0.416 160 P HA 0.150 nan 4.420 nan 0.000 0.269 160 P C -1.277 176.334 177.300 0.518 0.000 1.209 160 P CA 0.298 63.580 63.100 0.304 0.000 0.776 160 P CB 0.381 32.211 31.700 0.218 0.000 0.876 161 F N -0.743 119.304 119.950 0.161 0.000 2.745 161 F HA 0.829 5.356 4.527 -0.000 0.000 0.316 161 F C -0.692 174.882 175.800 -0.377 0.000 1.155 161 F CA -1.058 56.978 58.000 0.060 0.000 0.937 161 F CB 0.918 39.943 39.000 0.042 0.000 1.361 161 F HN 0.454 nan 8.300 nan 0.000 0.472 162 G N 0.082 108.427 108.800 -0.757 0.000 2.630 162 G HA2 0.664 4.624 3.960 -0.000 0.000 0.296 162 G HA3 0.664 4.624 3.960 -0.000 0.000 0.296 162 G C -2.266 172.163 174.900 -0.784 0.000 1.285 162 G CA -1.234 42.737 45.100 -1.882 0.000 0.958 162 G HN 0.718 nan 8.290 nan 0.000 0.479 163 V N 0.308 119.826 119.914 -0.660 0.000 2.588 163 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 163 V C -0.458 175.516 176.094 -0.200 0.000 1.042 163 V CA -1.014 61.118 62.300 -0.279 0.000 0.877 163 V CB 1.836 33.521 31.823 -0.230 0.000 0.996 163 V HN 0.721 nan 8.190 nan 0.000 0.425 164 K N 5.524 125.859 120.400 -0.108 0.000 2.267 164 K HA 0.514 4.834 4.320 -0.000 0.000 0.282 164 K C -0.447 176.080 176.600 -0.123 0.000 1.078 164 K CA -0.112 56.126 56.287 -0.081 0.000 0.903 164 K CB 0.429 32.905 32.500 -0.040 0.000 1.111 164 K HN 0.486 nan 8.250 nan 0.000 0.475 165 M N 6.151 125.662 119.600 -0.150 0.000 2.409 165 M HA 0.408 4.888 4.480 -0.000 0.000 0.329 165 M C -2.156 174.028 176.300 -0.193 0.000 1.180 165 M CA -2.683 52.513 55.300 -0.174 0.000 1.053 165 M CB 1.046 33.507 32.600 -0.232 0.000 1.586 165 M HN 0.474 nan 8.290 nan 0.000 0.461 166 P HA 0.330 nan 4.420 nan 0.000 0.276 166 P C -2.764 174.326 177.300 -0.349 0.000 1.244 166 P CA -1.417 61.446 63.100 -0.395 0.000 0.801 166 P CB -0.328 30.872 31.700 -0.833 0.000 1.006 167 P HA 0.169 nan 4.420 nan 0.000 0.275 167 P C -1.038 176.039 177.300 -0.372 0.000 1.227 167 P CA 0.355 63.340 63.100 -0.192 0.000 0.781 167 P CB 0.273 31.879 31.700 -0.158 0.000 0.906 168 Y N 0.772 121.025 120.300 -0.079 0.000 2.567 168 Y HA 0.467 5.017 4.550 0.000 0.000 0.333 168 Y C 0.844 176.302 175.900 -0.737 0.000 1.106 168 Y CA -0.460 57.549 58.100 -0.151 0.000 1.157 168 Y CB 1.231 39.752 38.460 0.102 0.000 1.277 168 Y HN 0.216 nan 8.280 nan 0.000 0.490 169 F N -0.566 119.398 119.950 0.022 0.000 2.859 169 F HA 0.232 4.759 4.527 -0.000 0.000 0.324 169 F C -0.546 175.116 175.800 -0.230 0.000 1.158 169 F CA -0.376 57.586 58.000 -0.063 0.000 1.147 169 F CB 0.948 39.956 39.000 0.013 0.000 1.137 169 F HN 0.317 nan 8.300 nan 0.000 0.516 170 D N 0.472 120.639 120.400 -0.388 0.000 2.990 170 D HA 0.266 4.906 4.640 -0.000 0.000 0.227 170 D C 0.794 176.743 176.300 -0.586 0.000 1.249 170 D CA -0.294 53.451 54.000 -0.424 0.000 0.891 170 D CB 1.554 41.974 40.800 -0.634 0.000 1.647 170 D HN -0.134 nan 8.370 nan 0.000 0.530 171 I N 2.545 122.932 120.570 -0.306 0.000 2.286 171 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 171 I C 2.355 178.404 176.117 -0.114 0.000 1.115 171 I CA 1.157 62.395 61.300 -0.102 0.000 1.392 171 I CB -1.544 36.470 38.000 0.024 0.000 1.065 171 I HN 0.536 nan 8.210 nan 0.000 0.418 172 A N 0.073 122.791 122.820 -0.171 0.000 1.972 172 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 172 A C 2.162 179.720 177.584 -0.043 0.000 1.169 172 A CA 1.461 53.437 52.037 -0.103 0.000 0.635 172 A CB -1.071 17.876 19.000 -0.089 0.000 0.810 172 A HN 0.533 nan 8.150 nan 0.000 0.446 173 H N -2.468 116.508 119.070 -0.158 0.000 2.363 173 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 173 H C 1.835 176.954 175.328 -0.348 0.000 1.074 173 H CA 0.993 56.940 56.048 -0.168 0.000 1.354 173 H CB -0.124 29.634 29.762 -0.007 0.000 1.397 173 H HN 0.499 nan 8.280 nan 0.000 0.516 174 F N 1.651 121.487 119.950 -0.189 0.000 2.069 174 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 174 F C 2.145 177.686 175.800 -0.433 0.000 1.113 174 F CA 1.099 58.849 58.000 -0.416 0.000 1.214 174 F CB -0.716 38.088 39.000 -0.326 0.000 0.978 174 F HN 0.141 nan 8.300 nan 0.000 0.474 175 D N -0.551 119.801 120.400 -0.080 0.000 2.104 175 D HA -0.144 4.495 4.640 -0.000 0.000 0.194 175 D C 2.287 178.459 176.300 -0.213 0.000 0.994 175 D CA 2.088 56.005 54.000 -0.138 0.000 0.830 175 D CB -0.808 39.934 40.800 -0.096 0.000 0.959 175 D HN 0.219 nan 8.370 nan 0.000 0.452 176 T N 0.641 115.008 114.554 -0.312 0.000 2.770 176 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 176 T C 2.039 176.391 174.700 -0.581 0.000 1.039 176 T CA 1.422 63.212 62.100 -0.516 0.000 1.142 176 T CB -0.340 68.043 68.868 -0.809 0.000 0.868 176 T HN 0.187 nan 8.240 nan 0.000 0.435 177 A N 1.680 124.149 122.820 -0.584 0.000 1.883 177 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 177 A C 2.643 180.291 177.584 0.107 0.000 1.186 177 A CA 2.021 53.975 52.037 -0.139 0.000 0.624 177 A CB -1.197 17.803 19.000 0.000 0.000 0.822 177 A HN 0.511 nan 8.150 nan 0.000 0.444 178 A N -0.426 122.407 122.820 0.022 0.000 1.930 178 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 178 A C 2.467 180.064 177.584 0.021 0.000 1.175 178 A CA 1.981 54.065 52.037 0.077 0.000 0.627 178 A CB -0.902 18.000 19.000 -0.164 0.000 0.815 178 A HN 1.069 nan 8.150 nan 0.000 0.443 179 A N -0.581 122.201 122.820 -0.064 0.000 1.930 179 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 179 A C 2.199 179.770 177.584 -0.021 0.000 1.175 179 A CA 1.599 53.598 52.037 -0.063 0.000 0.627 179 A CB -0.795 18.143 19.000 -0.102 0.000 0.815 179 A HN 0.342 nan 8.150 nan 0.000 0.443 180 V N 0.173 120.094 119.914 0.011 0.000 2.295 180 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 180 V C 2.567 178.818 176.094 0.261 0.000 1.049 180 V CA 2.022 64.405 62.300 0.138 0.000 1.024 180 V CB -0.759 31.178 31.823 0.190 0.000 0.648 180 V HN 0.580 nan 8.190 nan 0.000 0.447 181 L N 0.167 121.524 121.223 0.223 0.000 2.046 181 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 181 L C 2.286 179.263 176.870 0.178 0.000 1.077 181 L CA 1.389 56.371 54.840 0.237 0.000 0.747 181 L CB -0.706 41.449 42.059 0.160 0.000 0.896 181 L HN 0.374 nan 8.230 nan 0.000 0.432 182 N N 0.157 118.901 118.700 0.074 0.000 2.520 182 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 182 N C 1.455 176.912 175.510 -0.088 0.000 1.068 182 N CA 0.766 53.814 53.050 -0.004 0.000 0.911 182 N CB -0.067 38.404 38.487 -0.027 0.000 0.961 182 N HN 0.458 nan 8.380 nan 0.000 0.446 183 E N -0.834 119.255 120.200 -0.185 0.000 2.418 183 E HA -0.027 4.323 4.350 -0.000 0.000 0.197 183 E C -0.515 175.618 176.600 -0.778 0.000 1.026 183 E CA 0.480 56.562 56.400 -0.531 0.000 0.862 183 E CB 0.083 29.317 29.700 -0.778 0.000 0.799 183 E HN 0.239 nan 8.360 nan 0.000 0.518 184 F N 0.612 120.557 119.950 -0.009 0.000 2.430 184 F HA 0.238 4.765 4.527 0.000 0.000 0.362 184 F C -1.698 174.072 175.800 -0.050 0.000 1.103 184 F CA -2.569 55.425 58.000 -0.009 0.000 1.045 184 F CB 1.533 40.533 39.000 0.000 0.000 1.276 184 F HN -0.144 nan 8.300 nan 0.000 0.444 185 P HA -0.101 nan 4.420 nan 0.000 0.223 185 P C 1.426 178.746 177.300 0.034 0.000 1.151 185 P CA 1.137 64.258 63.100 0.034 0.000 0.787 185 P CB 0.532 32.249 31.700 0.028 0.000 0.788 186 L N -0.808 120.461 121.223 0.076 0.000 2.376 186 L HA -0.000 4.340 4.340 -0.000 0.000 0.219 186 L C 0.904 177.622 176.870 -0.254 0.000 1.133 186 L CA 0.341 55.213 54.840 0.054 0.000 0.816 186 L CB -0.369 41.862 42.059 0.288 0.000 0.933 186 L HN -0.241 nan 8.230 nan 0.000 0.449 187 V N 1.850 121.517 119.914 -0.411 0.000 2.364 187 V HA 0.001 4.121 4.120 -0.000 0.000 0.252 187 V C 1.075 176.968 176.094 -0.335 0.000 1.075 187 V CA 0.158 62.057 62.300 -0.668 0.000 1.033 187 V CB 0.347 31.847 31.823 -0.539 0.000 1.116 187 V HN 0.248 nan 8.190 nan 0.000 0.488 188 K N 4.114 124.352 120.400 -0.269 0.000 2.361 188 K HA 0.190 4.510 4.320 -0.000 0.000 0.196 188 K C 0.174 176.781 176.600 0.013 0.000 1.039 188 K CA 0.632 56.891 56.287 -0.045 0.000 1.001 188 K CB 0.201 32.767 32.500 0.110 0.000 0.795 188 K HN 0.681 nan 8.250 nan 0.000 0.495 189 F N -2.101 117.705 119.950 -0.240 0.000 2.613 189 F HA 0.622 5.149 4.527 -0.000 0.000 0.310 189 F C -0.963 174.599 175.800 -0.397 0.000 1.085 189 F CA -1.524 56.237 58.000 -0.397 0.000 0.945 189 F CB 1.301 39.818 39.000 -0.805 0.000 1.298 189 F HN -0.372 nan 8.300 nan 0.000 0.455 190 V N 1.510 121.293 119.914 -0.217 0.000 2.525 190 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 190 V C -0.659 175.361 176.094 -0.124 0.000 1.034 190 V CA -0.594 61.565 62.300 -0.235 0.000 0.863 190 V CB 1.720 33.422 31.823 -0.202 0.000 0.999 190 V HN 0.942 nan 8.190 nan 0.000 0.423 191 T N 3.949 118.449 114.554 -0.090 0.000 2.733 191 T HA 0.369 4.719 4.350 -0.000 0.000 0.294 191 T C -0.280 174.395 174.700 -0.041 0.000 0.956 191 T CA -0.190 61.923 62.100 0.021 0.000 0.987 191 T CB 0.419 69.348 68.868 0.101 0.000 0.920 191 T HN 0.717 nan 8.240 nan 0.000 0.470 192 C N 4.598 123.902 119.300 0.006 0.000 2.322 192 C HA 0.813 5.273 4.460 -0.000 0.000 0.324 192 C C 0.287 175.330 174.990 0.089 0.000 1.249 192 C CA -0.934 58.091 59.018 0.011 0.000 1.453 192 C CB -0.587 27.178 27.740 0.041 0.000 2.145 192 C HN 0.843 nan 8.230 nan 0.000 0.466 193 V N 1.548 121.509 119.914 0.078 0.000 3.114 193 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 193 V C -0.525 175.582 176.094 0.022 0.000 1.168 193 V CA -0.604 61.716 62.300 0.034 0.000 1.015 193 V CB 1.670 33.528 31.823 0.057 0.000 1.050 193 V HN 0.726 nan 8.190 nan 0.000 0.433 194 N N 0.863 119.552 118.700 -0.017 0.000 2.294 194 N HA 0.262 5.002 4.740 -0.000 0.000 0.248 194 N C 0.389 175.917 175.510 0.030 0.000 1.300 194 N CA 0.146 53.189 53.050 -0.011 0.000 0.925 194 N CB 1.164 39.615 38.487 -0.061 0.000 1.188 194 N HN 0.937 nan 8.380 nan 0.000 0.512 195 S N -0.274 115.453 115.700 0.044 0.000 2.566 195 S HA 0.020 4.490 4.470 -0.000 0.000 0.280 195 S C 0.017 174.683 174.600 0.111 0.000 1.343 195 S CA -0.524 57.728 58.200 0.086 0.000 1.036 195 S CB 0.430 63.679 63.200 0.083 0.000 0.866 195 S HN 0.309 nan 8.310 nan 0.000 0.526 196 V N 3.145 123.154 119.914 0.158 0.000 2.403 196 V HA 0.236 4.355 4.120 -0.000 0.000 0.265 196 V C 1.242 177.422 176.094 0.144 0.000 1.034 196 V CA -0.181 62.247 62.300 0.213 0.000 1.036 196 V CB -0.379 31.591 31.823 0.246 0.000 1.032 196 V HN 0.962 nan 8.190 nan 0.000 0.478 197 G N 4.072 112.969 108.800 0.162 0.000 2.491 197 G HA2 0.211 4.170 3.960 -0.000 0.000 0.242 197 G HA3 0.211 4.170 3.960 -0.000 0.000 0.242 197 G C 0.456 175.422 174.900 0.111 0.000 1.266 197 G CA -0.291 44.884 45.100 0.124 0.000 0.844 197 G HN 0.877 nan 8.290 nan 0.000 0.571 198 N N -0.374 118.397 118.700 0.119 0.000 2.738 198 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 198 N C 0.826 176.429 175.510 0.155 0.000 1.047 198 N CA 1.030 54.197 53.050 0.195 0.000 0.707 198 N CB -1.066 37.544 38.487 0.205 0.000 0.937 198 N HN 0.926 nan 8.380 nan 0.000 0.545 199 G N -0.281 108.529 108.800 0.016 0.000 2.580 199 G HA2 0.584 4.544 3.960 -0.000 0.000 0.278 199 G HA3 0.584 4.544 3.960 -0.000 0.000 0.278 199 G C -0.263 174.483 174.900 -0.256 0.000 1.212 199 G CA -0.413 44.615 45.100 -0.120 0.000 0.939 199 G HN 0.218 nan 8.290 nan 0.000 0.513 200 L N 0.347 121.350 121.223 -0.366 0.000 2.482 200 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 200 L C -0.797 175.861 176.870 -0.353 0.000 0.967 200 L CA -0.554 53.994 54.840 -0.487 0.000 0.851 200 L CB 2.100 43.698 42.059 -0.768 0.000 1.242 200 L HN 0.305 nan 8.230 nan 0.000 0.404 201 V N 6.287 126.024 119.914 -0.296 0.000 2.435 201 V HA 0.568 4.687 4.120 -0.000 0.000 0.290 201 V C -0.012 175.938 176.094 -0.239 0.000 1.030 201 V CA -0.354 61.764 62.300 -0.304 0.000 0.881 201 V CB 1.736 33.342 31.823 -0.363 0.000 0.983 201 V HN 0.609 nan 8.190 nan 0.000 0.445 202 I N 3.171 123.604 120.570 -0.228 0.000 2.498 202 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 202 I C -0.783 175.252 176.117 -0.136 0.000 1.032 202 I CA -0.568 60.639 61.300 -0.154 0.000 1.073 202 I CB 2.202 40.122 38.000 -0.134 0.000 1.251 202 I HN 0.570 nan 8.210 nan 0.000 0.426 203 D N 4.298 124.653 120.400 -0.076 0.000 2.313 203 D HA 0.423 5.063 4.640 -0.000 0.000 0.239 203 D C 0.902 177.182 176.300 -0.033 0.000 1.142 203 D CA -0.139 53.836 54.000 -0.041 0.000 0.847 203 D CB 1.833 42.641 40.800 0.014 0.000 1.082 203 D HN 0.625 nan 8.370 nan 0.000 0.480 204 A N 4.311 127.110 122.820 -0.036 0.000 1.908 204 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 204 A C 1.961 179.537 177.584 -0.013 0.000 1.181 204 A CA 1.153 53.174 52.037 -0.028 0.000 0.627 204 A CB -0.515 18.468 19.000 -0.027 0.000 0.818 204 A HN 0.702 nan 8.150 nan 0.000 0.445 205 E N 0.748 120.946 120.200 -0.004 0.000 2.031 205 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 205 E C 2.294 178.895 176.600 0.002 0.000 0.994 205 E CA 1.921 58.323 56.400 0.002 0.000 0.800 205 E CB -0.303 29.402 29.700 0.009 0.000 0.752 205 E HN 0.652 nan 8.360 nan 0.000 0.447 206 S N -0.226 115.476 115.700 0.004 0.000 2.496 206 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 206 S C 0.507 175.106 174.600 -0.002 0.000 0.996 206 S CA 0.743 58.946 58.200 0.005 0.000 0.927 206 S CB -0.148 63.058 63.200 0.011 0.000 0.774 206 S HN 0.367 nan 8.310 nan 0.000 0.524 207 E N 0.135 120.329 120.200 -0.009 0.000 2.791 207 E HA -0.159 4.191 4.350 -0.000 0.000 0.271 207 E C -0.307 176.283 176.600 -0.016 0.000 1.044 207 E CA 0.684 57.075 56.400 -0.015 0.000 0.814 207 E CB -1.965 27.729 29.700 -0.011 0.000 1.400 207 E HN 0.494 nan 8.360 nan 0.000 0.423 208 S N -0.082 115.608 115.700 -0.016 0.000 2.542 208 S HA 0.596 5.066 4.470 -0.000 0.000 0.293 208 S C 0.130 174.716 174.600 -0.025 0.000 1.089 208 S CA -0.367 57.826 58.200 -0.012 0.000 0.961 208 S CB 1.728 64.930 63.200 0.002 0.000 1.062 208 S HN 0.503 nan 8.310 nan 0.000 0.483 209 V N 3.025 122.921 119.914 -0.030 0.000 3.287 209 V HA 0.371 4.491 4.120 -0.000 0.000 0.306 209 V C 1.283 177.374 176.094 -0.006 0.000 1.103 209 V CA 0.560 62.833 62.300 -0.045 0.000 1.159 209 V CB 0.683 32.477 31.823 -0.050 0.000 1.036 209 V HN 1.087 nan 8.190 nan 0.000 0.487 210 V N 0.891 120.809 119.914 0.007 0.000 3.661 210 V HA 0.421 4.541 4.120 -0.000 0.000 0.271 210 V C 0.673 176.801 176.094 0.056 0.000 1.315 210 V CA 0.747 63.086 62.300 0.064 0.000 1.072 210 V CB -0.853 31.076 31.823 0.176 0.000 0.830 210 V HN 0.909 nan 8.190 nan 0.000 0.443 211 I N -2.547 118.046 120.570 0.037 0.000 2.646 211 I HA 0.569 4.738 4.170 -0.000 0.000 0.299 211 I C 0.962 177.106 176.117 0.043 0.000 1.036 211 I CA -0.883 60.442 61.300 0.043 0.000 1.074 211 I CB 2.238 40.266 38.000 0.048 0.000 1.258 211 I HN -0.072 nan 8.210 nan 0.000 0.430 212 K N 2.662 123.090 120.400 0.047 0.000 2.076 212 K HA 0.248 4.568 4.320 -0.000 0.000 0.204 212 K C -1.525 175.108 176.600 0.055 0.000 1.051 212 K CA 0.328 56.642 56.287 0.046 0.000 0.949 212 K CB -0.794 31.729 32.500 0.039 0.000 0.726 212 K HN 0.553 nan 8.250 nan 0.000 0.443 213 P HA 0.037 nan 4.420 nan 0.000 0.272 213 P C -1.119 176.233 177.300 0.086 0.000 1.230 213 P CA 0.279 63.416 63.100 0.062 0.000 0.788 213 P CB 0.509 32.245 31.700 0.059 0.000 0.949 214 K N 1.073 121.519 120.400 0.076 0.000 3.071 214 K HA -0.278 4.042 4.320 -0.000 0.000 0.262 214 K C -0.115 176.595 176.600 0.183 0.000 0.977 214 K CA 0.679 57.020 56.287 0.090 0.000 0.721 214 K CB -1.778 30.778 32.500 0.092 0.000 1.293 214 K HN 0.521 nan 8.250 nan 0.000 0.475 215 Q N -2.738 117.152 119.800 0.150 0.000 2.481 215 Q HA -0.302 4.038 4.340 -0.000 0.000 0.272 215 Q C 0.827 176.969 176.000 0.238 0.000 1.157 215 Q CA 0.922 56.840 55.803 0.191 0.000 0.935 215 Q CB -1.740 27.121 28.738 0.205 0.000 1.338 215 Q HN 0.950 nan 8.270 nan 0.000 0.494 216 G N -1.483 107.412 108.800 0.160 0.000 2.175 216 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 216 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 216 G C -0.169 174.726 174.900 -0.008 0.000 0.982 216 G CA -0.010 45.114 45.100 0.039 0.000 0.641 216 G HN 0.286 nan 8.290 nan 0.000 0.527 217 F N 1.700 121.645 119.950 -0.009 0.000 2.445 217 F HA 0.576 5.103 4.527 -0.000 0.000 0.359 217 F C 1.102 176.901 175.800 -0.002 0.000 1.101 217 F CA 0.700 58.692 58.000 -0.014 0.000 1.177 217 F CB 1.561 40.553 39.000 -0.014 0.000 1.110 217 F HN 0.338 nan 8.300 nan 0.000 0.522 218 G N 1.308 110.173 108.800 0.108 0.000 2.684 218 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 218 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 218 G C -0.853 174.086 174.900 0.065 0.000 1.425 218 G CA -0.757 44.394 45.100 0.085 0.000 0.822 218 G HN 0.820 nan 8.290 nan 0.000 0.482 219 G N -0.696 108.148 108.800 0.073 0.000 2.403 219 G HA2 0.500 4.460 3.960 -0.000 0.000 0.259 219 G HA3 0.500 4.460 3.960 -0.000 0.000 0.259 219 G C -0.079 174.867 174.900 0.076 0.000 1.244 219 G CA -0.306 44.839 45.100 0.075 0.000 0.849 219 G HN 0.563 nan 8.290 nan 0.000 0.532 220 L N 1.785 123.052 121.223 0.074 0.000 2.325 220 L HA 0.739 5.079 4.340 -0.000 0.000 0.279 220 L C 0.873 177.841 176.870 0.163 0.000 1.054 220 L CA -0.510 54.384 54.840 0.089 0.000 0.804 220 L CB 1.751 43.814 42.059 0.007 0.000 1.200 220 L HN 0.673 nan 8.230 nan 0.000 0.436 221 G N 0.160 109.094 108.800 0.224 0.000 2.766 221 G HA2 0.742 4.702 3.960 -0.000 0.000 0.288 221 G HA3 0.742 4.702 3.960 -0.000 0.000 0.288 221 G C -0.466 174.621 174.900 0.311 0.000 1.408 221 G CA -0.213 45.026 45.100 0.232 0.000 0.852 221 G HN 0.968 nan 8.290 nan 0.000 0.487 222 G N -0.550 108.418 108.800 0.279 0.000 2.512 222 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.210 222 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.210 222 G C 0.903 176.039 174.900 0.393 0.000 1.295 222 G CA 0.324 45.663 45.100 0.398 0.000 0.934 222 G HN 0.805 nan 8.290 nan 0.000 0.554 223 K N -0.558 119.992 120.400 0.249 0.000 2.211 223 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 223 K C 2.092 178.708 176.600 0.027 0.000 1.047 223 K CA 2.004 58.297 56.287 0.009 0.000 0.935 223 K CB -0.181 32.147 32.500 -0.286 0.000 0.728 223 K HN 0.488 nan 8.250 nan 0.000 0.452 224 Y N 1.250 121.621 120.300 0.118 0.000 2.241 224 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 224 Y C 2.132 178.106 175.900 0.122 0.000 1.166 224 Y CA 1.263 59.421 58.100 0.098 0.000 1.203 224 Y CB -0.457 38.057 38.460 0.090 0.000 0.977 224 Y HN 0.176 nan 8.280 nan 0.000 0.529 225 I N -3.369 117.386 120.570 0.308 0.000 4.018 225 I HA 0.152 4.322 4.170 -0.000 0.000 0.337 225 I C 1.623 177.872 176.117 0.222 0.000 1.327 225 I CA 0.133 61.592 61.300 0.264 0.000 1.100 225 I CB -0.043 38.112 38.000 0.259 0.000 1.025 225 I HN 0.034 nan 8.210 nan 0.000 0.396 226 L N 2.920 124.264 121.223 0.202 0.000 1.989 226 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 226 L C -0.557 176.377 176.870 0.106 0.000 1.071 226 L CA 2.543 57.485 54.840 0.170 0.000 0.749 226 L CB -1.561 40.596 42.059 0.164 0.000 0.890 226 L HN 0.148 nan 8.230 nan 0.000 0.431 227 P HA -0.118 nan 4.420 nan 0.000 0.216 227 P C 1.579 178.944 177.300 0.110 0.000 1.150 227 P CA 1.836 64.989 63.100 0.089 0.000 0.837 227 P CB -0.174 31.587 31.700 0.102 0.000 0.786 228 T N -0.676 113.974 114.554 0.159 0.000 2.746 228 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 228 T C 1.892 176.667 174.700 0.125 0.000 1.039 228 T CA 1.631 63.833 62.100 0.170 0.000 1.142 228 T CB -0.931 68.088 68.868 0.251 0.000 0.866 228 T HN 0.044 nan 8.240 nan 0.000 0.444 229 A N 1.386 124.288 122.820 0.136 0.000 1.877 229 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 229 A C 2.315 179.933 177.584 0.056 0.000 1.186 229 A CA 1.290 53.419 52.037 0.152 0.000 0.620 229 A CB -0.941 18.218 19.000 0.265 0.000 0.822 229 A HN 0.472 nan 8.150 nan 0.000 0.443 230 L N -0.806 120.370 121.223 -0.080 0.000 2.079 230 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 230 L C 3.107 179.943 176.870 -0.057 0.000 1.081 230 L CA 1.087 55.823 54.840 -0.173 0.000 0.752 230 L CB -0.621 41.329 42.059 -0.182 0.000 0.896 230 L HN 0.465 nan 8.230 nan 0.000 0.433 231 A N 0.102 122.927 122.820 0.008 0.000 1.877 231 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 231 A C 2.114 179.665 177.584 -0.056 0.000 1.186 231 A CA 1.872 53.919 52.037 0.017 0.000 0.620 231 A CB -0.625 18.456 19.000 0.135 0.000 0.822 231 A HN 0.467 nan 8.150 nan 0.000 0.443 232 N N -0.017 118.724 118.700 0.069 0.000 2.142 232 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 232 N C 1.805 177.428 175.510 0.188 0.000 1.023 232 N CA 1.575 54.721 53.050 0.159 0.000 0.852 232 N CB -0.245 38.428 38.487 0.310 0.000 0.998 232 N HN 0.263 nan 8.380 nan 0.000 0.424 233 V N 1.964 121.958 119.914 0.133 0.000 2.287 233 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 233 V C 2.137 178.297 176.094 0.111 0.000 1.053 233 V CA 1.755 64.140 62.300 0.142 0.000 1.027 233 V CB -0.685 31.206 31.823 0.114 0.000 0.646 233 V HN 0.346 nan 8.190 nan 0.000 0.447 234 N N 0.101 118.805 118.700 0.007 0.000 2.142 234 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 234 N C 1.731 177.208 175.510 -0.055 0.000 1.023 234 N CA 1.488 54.535 53.050 -0.005 0.000 0.852 234 N CB -0.325 38.130 38.487 -0.054 0.000 0.998 234 N HN 0.415 nan 8.380 nan 0.000 0.424 235 A N -0.528 122.126 122.820 -0.276 0.000 1.908 235 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 235 A C 1.914 179.232 177.584 -0.443 0.000 1.181 235 A CA 1.205 52.889 52.037 -0.588 0.000 0.627 235 A CB -1.006 17.059 19.000 -1.557 0.000 0.818 235 A HN 0.391 nan 8.150 nan 0.000 0.445 236 F N -2.519 117.334 119.950 -0.161 0.000 2.293 236 F HA -0.003 4.524 4.527 -0.000 0.000 0.297 236 F C 2.113 177.909 175.800 -0.006 0.000 1.089 236 F CA 1.091 59.057 58.000 -0.056 0.000 1.377 236 F CB -0.516 38.485 39.000 0.002 0.000 1.051 236 F HN 0.396 nan 8.300 nan 0.000 0.511 237 Y N 1.227 121.567 120.300 0.065 0.000 2.181 237 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 237 Y C 2.429 178.315 175.900 -0.024 0.000 1.146 237 Y CA 1.601 59.714 58.100 0.021 0.000 1.164 237 Y CB -0.326 38.134 38.460 -0.001 0.000 0.982 237 Y HN -0.129 nan 8.280 nan 0.000 0.515 238 R N -0.412 120.061 120.500 -0.044 0.000 2.092 238 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 238 R C 2.211 178.411 176.300 -0.167 0.000 1.119 238 R CA 1.549 57.571 56.100 -0.131 0.000 0.970 238 R CB -0.156 30.101 30.300 -0.072 0.000 0.864 238 R HN 0.309 nan 8.270 nan 0.000 0.440 239 R N -0.985 119.418 120.500 -0.161 0.000 2.280 239 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 239 R C 0.240 176.479 176.300 -0.101 0.000 0.935 239 R CA 0.211 56.221 56.100 -0.150 0.000 1.033 239 R CB 0.594 30.762 30.300 -0.220 0.000 0.964 239 R HN 0.081 nan 8.270 nan 0.000 0.489 240 C N 2.001 121.253 119.300 -0.081 0.000 3.075 240 C HA 0.276 4.736 4.460 -0.000 0.000 0.262 240 C C -1.369 173.554 174.990 -0.112 0.000 1.371 240 C CA -1.355 57.636 59.018 -0.045 0.000 1.594 240 C CB 0.853 28.624 27.740 0.053 0.000 1.849 240 C HN 0.269 nan 8.230 nan 0.000 0.475 241 P HA -0.095 nan 4.420 nan 0.000 0.222 241 P C 0.518 177.747 177.300 -0.119 0.000 1.147 241 P CA 1.564 64.549 63.100 -0.192 0.000 0.790 241 P CB 0.303 31.911 31.700 -0.153 0.000 0.780 242 D N -0.412 119.945 120.400 -0.072 0.000 2.342 242 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 242 D C 0.583 176.873 176.300 -0.015 0.000 1.101 242 D CA 0.360 54.337 54.000 -0.038 0.000 0.837 242 D CB 0.599 41.380 40.800 -0.031 0.000 0.938 242 D HN 0.324 nan 8.370 nan 0.000 0.508 243 K N 0.178 120.570 120.400 -0.014 0.000 2.400 243 K HA 0.531 4.851 4.320 -0.000 0.000 0.246 243 K C -0.299 176.332 176.600 0.051 0.000 0.995 243 K CA -0.820 55.474 56.287 0.012 0.000 0.840 243 K CB 2.485 34.982 32.500 -0.006 0.000 1.293 243 K HN -0.172 nan 8.250 nan 0.000 0.445 244 L N 1.310 122.585 121.223 0.087 0.000 2.357 244 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 244 L C -0.407 176.539 176.870 0.127 0.000 1.080 244 L CA -1.111 53.818 54.840 0.149 0.000 0.803 244 L CB 1.303 43.494 42.059 0.220 0.000 1.174 244 L HN 0.198 nan 8.230 nan 0.000 0.443 245 V N 2.465 122.513 119.914 0.222 0.000 2.417 245 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 245 V C -0.235 176.078 176.094 0.366 0.000 1.024 245 V CA -0.352 62.075 62.300 0.212 0.000 0.861 245 V CB 1.408 33.380 31.823 0.250 0.000 0.985 245 V HN 0.432 nan 8.190 nan 0.000 0.436 246 F N 2.289 122.253 119.950 0.023 0.000 2.421 246 F HA 0.654 5.181 4.527 0.000 0.000 0.337 246 F C 1.019 176.790 175.800 -0.049 0.000 1.105 246 F CA -0.871 57.081 58.000 -0.079 0.000 1.049 246 F CB 1.971 40.880 39.000 -0.153 0.000 1.139 246 F HN 0.602 nan 8.300 nan 0.000 0.479 247 G N 1.430 110.284 108.800 0.089 0.000 2.367 247 G HA2 0.457 4.417 3.960 -0.000 0.000 0.314 247 G HA3 0.457 4.417 3.960 -0.000 0.000 0.314 247 G C -1.760 173.043 174.900 -0.163 0.000 1.130 247 G CA -0.361 44.774 45.100 0.059 0.000 0.864 247 G HN 0.810 nan 8.290 nan 0.000 0.486 248 C N 1.050 120.297 119.300 -0.087 0.000 2.811 248 C HA 0.915 5.375 4.460 -0.000 0.000 0.352 248 C C -0.018 174.991 174.990 0.033 0.000 1.098 248 C CA 0.652 59.607 59.018 -0.104 0.000 1.295 248 C CB 0.491 28.220 27.740 -0.020 0.000 1.758 248 C HN 1.951 nan 8.230 nan 0.000 0.488 249 G N 3.408 112.227 108.800 0.033 0.000 2.693 249 G HA2 0.495 4.455 3.960 -0.000 0.000 0.290 249 G HA3 0.495 4.455 3.960 -0.000 0.000 0.290 249 G C 0.519 175.581 174.900 0.270 0.000 1.378 249 G CA 0.539 45.745 45.100 0.176 0.000 1.120 249 G HN 2.517 nan 8.290 nan 0.000 0.609 250 G N -0.563 108.365 108.800 0.214 0.000 2.153 250 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.252 250 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.252 250 G C 0.560 175.653 174.900 0.321 0.000 0.994 250 G CA 0.628 45.913 45.100 0.308 0.000 0.698 250 G HN 1.818 nan 8.290 nan 0.000 0.521 251 V N 0.551 120.542 119.914 0.129 0.000 2.405 251 V HA 0.423 4.543 4.120 -0.000 0.000 0.264 251 V C 0.899 176.969 176.094 -0.040 0.000 1.048 251 V CA 0.268 62.635 62.300 0.110 0.000 0.966 251 V CB 0.517 32.361 31.823 0.035 0.000 1.015 251 V HN 0.332 nan 8.190 nan 0.000 0.477 252 Y N 2.201 122.518 120.300 0.029 0.000 2.432 252 Y HA 0.258 4.808 4.550 -0.000 0.000 0.252 252 Y C 1.223 177.102 175.900 -0.035 0.000 1.097 252 Y CA 0.109 58.197 58.100 -0.021 0.000 1.250 252 Y CB 0.823 39.275 38.460 -0.013 0.000 1.245 252 Y HN 0.703 nan 8.280 nan 0.000 0.522 253 S N -1.895 113.898 115.700 0.154 0.000 2.651 253 S HA 0.560 5.030 4.470 -0.000 0.000 0.279 253 S C 1.070 175.740 174.600 0.116 0.000 1.148 253 S CA -0.302 57.953 58.200 0.091 0.000 0.837 253 S CB 1.181 64.438 63.200 0.096 0.000 1.138 253 S HN 0.141 nan 8.310 nan 0.000 0.478 254 G N 0.185 109.043 108.800 0.097 0.000 2.432 254 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 254 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 254 G C 1.007 176.047 174.900 0.232 0.000 1.135 254 G CA 1.039 46.250 45.100 0.185 0.000 0.767 254 G HN 0.890 nan 8.290 nan 0.000 0.550 255 E N 0.460 120.756 120.200 0.161 0.000 2.077 255 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 255 E C 1.785 178.546 176.600 0.269 0.000 0.989 255 E CA 1.210 57.720 56.400 0.184 0.000 0.800 255 E CB -0.005 29.754 29.700 0.098 0.000 0.746 255 E HN 0.293 nan 8.360 nan 0.000 0.452 256 D N 0.312 120.855 120.400 0.238 0.000 2.144 256 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 256 D C 1.803 178.312 176.300 0.348 0.000 0.984 256 D CA 1.318 55.481 54.000 0.272 0.000 0.834 256 D CB -0.312 40.653 40.800 0.274 0.000 0.955 256 D HN 0.307 nan 8.370 nan 0.000 0.465 257 A N 0.461 123.495 122.820 0.357 0.000 1.930 257 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 257 A C 2.067 179.857 177.584 0.343 0.000 1.175 257 A CA 0.790 53.051 52.037 0.373 0.000 0.627 257 A CB -0.942 18.378 19.000 0.532 0.000 0.815 257 A HN 0.222 nan 8.150 nan 0.000 0.443 258 F N 0.853 120.933 119.950 0.217 0.000 2.126 258 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 258 F C 1.886 177.790 175.800 0.172 0.000 1.096 258 F CA 1.788 59.903 58.000 0.191 0.000 1.255 258 F CB -0.283 38.757 39.000 0.067 0.000 0.997 258 F HN 0.151 nan 8.300 nan 0.000 0.479 259 L N -0.740 120.568 121.223 0.141 0.000 2.017 259 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 259 L C 2.685 179.506 176.870 -0.083 0.000 1.073 259 L CA 1.501 56.328 54.840 -0.021 0.000 0.745 259 L CB -1.231 40.858 42.059 0.051 0.000 0.894 259 L HN 0.217 nan 8.230 nan 0.000 0.432 260 H N 0.028 119.096 119.070 -0.004 0.000 2.352 260 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 260 H C 2.399 177.655 175.328 -0.120 0.000 1.097 260 H CA 1.993 58.020 56.048 -0.036 0.000 1.311 260 H CB 0.023 29.787 29.762 0.003 0.000 1.377 260 H HN 0.358 nan 8.280 nan 0.000 0.504 261 I N 0.379 120.942 120.570 -0.013 0.000 2.286 261 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 261 I C 2.570 178.526 176.117 -0.269 0.000 1.104 261 I CA 0.532 61.733 61.300 -0.165 0.000 1.397 261 I CB -0.184 37.730 38.000 -0.144 0.000 1.072 261 I HN 0.120 nan 8.210 nan 0.000 0.417 262 L N 0.623 121.695 121.223 -0.250 0.000 2.079 262 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 262 L C 2.710 179.420 176.870 -0.267 0.000 1.081 262 L CA 1.384 56.065 54.840 -0.266 0.000 0.752 262 L CB -0.547 41.311 42.059 -0.334 0.000 0.896 262 L HN 0.275 nan 8.230 nan 0.000 0.433 263 A N -1.101 121.571 122.820 -0.246 0.000 2.066 263 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 263 A C 1.745 179.092 177.584 -0.394 0.000 1.157 263 A CA 1.330 53.226 52.037 -0.234 0.000 0.670 263 A CB -0.215 18.681 19.000 -0.173 0.000 0.804 263 A HN 0.547 nan 8.150 nan 0.000 0.453 264 G N -2.908 105.579 108.800 -0.521 0.000 2.370 264 G HA2 0.276 4.236 3.960 -0.000 0.000 0.174 264 G HA3 0.276 4.236 3.960 -0.000 0.000 0.174 264 G C 0.303 174.961 174.900 -0.405 0.000 1.002 264 G CA -0.020 44.497 45.100 -0.972 0.000 0.730 264 G HN 1.317 nan 8.290 nan 0.000 0.497 265 A N 0.737 123.441 122.820 -0.193 0.000 2.520 265 A HA 0.683 5.003 4.320 -0.000 0.000 0.245 265 A C 1.425 178.928 177.584 -0.135 0.000 1.072 265 A CA 1.377 53.374 52.037 -0.066 0.000 0.761 265 A CB 0.516 19.512 19.000 -0.007 0.000 1.004 265 A HN 0.710 nan 8.150 nan 0.000 0.499 266 S N 1.712 117.377 115.700 -0.058 0.000 2.355 266 S HA 0.124 4.594 4.470 -0.000 0.000 0.216 266 S C 0.931 175.286 174.600 -0.408 0.000 1.037 266 S CA 0.599 58.703 58.200 -0.160 0.000 0.955 266 S CB -0.160 63.048 63.200 0.013 0.000 0.877 266 S HN 0.740 nan 8.310 nan 0.000 0.488 267 M N 1.553 120.756 119.600 -0.662 0.000 2.528 267 M HA 0.501 4.980 4.480 -0.000 0.000 0.318 267 M C -0.917 175.050 176.300 -0.555 0.000 1.195 267 M CA -0.429 54.339 55.300 -0.887 0.000 1.000 267 M CB 1.420 33.035 32.600 -1.641 0.000 1.615 267 M HN -0.099 nan 8.290 nan 0.000 0.469 268 V N 2.139 121.772 119.914 -0.469 0.000 2.525 268 V HA 0.352 4.472 4.120 -0.000 0.000 0.299 268 V C -0.442 175.568 176.094 -0.140 0.000 1.034 268 V CA -0.832 61.297 62.300 -0.286 0.000 0.863 268 V CB 1.838 33.522 31.823 -0.233 0.000 0.999 268 V HN 0.784 nan 8.190 nan 0.000 0.423 269 Q N 2.890 122.603 119.800 -0.144 0.000 2.222 269 Q HA 0.760 5.100 4.340 -0.000 0.000 0.252 269 Q C -1.174 174.810 176.000 -0.026 0.000 0.926 269 Q CA -0.779 54.989 55.803 -0.058 0.000 0.899 269 Q CB 2.849 31.537 28.738 -0.084 0.000 1.250 269 Q HN 0.546 nan 8.270 nan 0.000 0.441 270 V N 1.456 121.386 119.914 0.026 0.000 2.443 270 V HA 0.432 4.552 4.120 -0.000 0.000 0.293 270 V C 0.290 176.342 176.094 -0.070 0.000 1.021 270 V CA -0.312 61.956 62.300 -0.054 0.000 0.848 270 V CB 1.162 32.915 31.823 -0.116 0.000 0.998 270 V HN 1.040 nan 8.190 nan 0.000 0.424 271 G N 2.526 111.269 108.800 -0.095 0.000 2.529 271 G HA2 0.073 4.033 3.960 -0.000 0.000 0.220 271 G HA3 0.073 4.033 3.960 -0.000 0.000 0.220 271 G C 1.249 176.090 174.900 -0.097 0.000 1.976 271 G CA 1.048 46.109 45.100 -0.065 0.000 0.789 271 G HN 0.502 nan 8.290 nan 0.000 0.695 272 T N 2.184 116.699 114.554 -0.065 0.000 2.653 272 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 272 T C 2.683 177.285 174.700 -0.163 0.000 1.035 272 T CA 2.295 64.382 62.100 -0.022 0.000 1.154 272 T CB -0.592 68.314 68.868 0.065 0.000 0.862 272 T HN 0.428 nan 8.240 nan 0.000 0.441 273 A N 0.913 123.465 122.820 -0.447 0.000 1.940 273 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 273 A C 2.255 179.669 177.584 -0.284 0.000 1.176 273 A CA 1.518 53.251 52.037 -0.506 0.000 0.631 273 A CB -0.712 17.800 19.000 -0.814 0.000 0.814 273 A HN 0.438 nan 8.150 nan 0.000 0.446 274 L N -0.617 120.439 121.223 -0.277 0.000 2.072 274 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 274 L C 2.401 179.180 176.870 -0.153 0.000 1.079 274 L CA 2.652 57.343 54.840 -0.248 0.000 0.752 274 L CB -0.783 41.137 42.059 -0.232 0.000 0.906 274 L HN 0.436 nan 8.230 nan 0.000 0.436 275 Q N -0.237 119.487 119.800 -0.127 0.000 2.135 275 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 275 Q C 1.980 177.937 176.000 -0.072 0.000 0.981 275 Q CA 2.033 57.762 55.803 -0.124 0.000 0.856 275 Q CB -0.111 28.523 28.738 -0.173 0.000 0.902 275 Q HN 0.578 nan 8.270 nan 0.000 0.425 276 E N -0.383 119.796 120.200 -0.035 0.000 2.102 276 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 276 E C 1.586 178.171 176.600 -0.026 0.000 0.971 276 E CA 1.013 57.416 56.400 0.004 0.000 0.821 276 E CB -0.025 29.709 29.700 0.056 0.000 0.777 276 E HN 0.628 nan 8.360 nan 0.000 0.460 277 E N 0.254 120.416 120.200 -0.063 0.000 2.250 277 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 277 E C 0.542 177.095 176.600 -0.078 0.000 0.986 277 E CA 0.689 57.047 56.400 -0.069 0.000 0.849 277 E CB 0.363 30.005 29.700 -0.097 0.000 0.797 277 E HN 0.174 nan 8.360 nan 0.000 0.482 278 G N 0.739 109.482 108.800 -0.096 0.000 2.757 278 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.638 278 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.638 278 G C -2.023 172.818 174.900 -0.098 0.000 1.344 278 G CA -0.253 44.803 45.100 -0.074 0.000 0.855 278 G HN 0.099 nan 8.290 nan 0.000 0.537 279 P HA 0.018 nan 4.420 nan 0.000 0.233 279 P C 1.819 179.162 177.300 0.071 0.000 1.167 279 P CA 1.612 64.758 63.100 0.076 0.000 0.770 279 P CB -0.255 31.540 31.700 0.158 0.000 0.837 280 G N 0.931 109.729 108.800 -0.003 0.000 2.462 280 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 280 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 280 G C 1.483 176.335 174.900 -0.080 0.000 1.121 280 G CA 0.116 45.208 45.100 -0.014 0.000 0.758 280 G HN 0.303 nan 8.290 nan 0.000 0.559 281 I N -0.517 119.930 120.570 -0.205 0.000 2.315 281 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 281 I C 2.207 178.088 176.117 -0.392 0.000 1.125 281 I CA 1.159 62.258 61.300 -0.336 0.000 1.392 281 I CB -0.051 37.663 38.000 -0.478 0.000 1.065 281 I HN 0.172 nan 8.210 nan 0.000 0.424 282 F N 0.914 120.773 119.950 -0.153 0.000 2.186 282 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 282 F C 2.836 178.534 175.800 -0.171 0.000 1.090 282 F CA 1.815 59.693 58.000 -0.203 0.000 1.307 282 F CB -1.350 37.597 39.000 -0.089 0.000 1.019 282 F HN 0.217 nan 8.300 nan 0.000 0.489 283 T N -1.535 113.060 114.554 0.068 0.000 2.821 283 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 283 T C 2.119 176.808 174.700 -0.019 0.000 1.046 283 T CA 1.228 63.350 62.100 0.036 0.000 1.139 283 T CB -0.498 68.392 68.868 0.038 0.000 0.871 283 T HN 0.263 nan 8.240 nan 0.000 0.454 284 R N 0.763 121.223 120.500 -0.067 0.000 2.075 284 R HA 0.099 4.439 4.340 -0.000 0.000 0.232 284 R C 2.506 178.740 176.300 -0.111 0.000 1.126 284 R CA 1.031 57.085 56.100 -0.076 0.000 0.963 284 R CB -0.483 29.765 30.300 -0.086 0.000 0.858 284 R HN 0.438 nan 8.270 nan 0.000 0.435 285 L N 0.409 121.486 121.223 -0.243 0.000 2.056 285 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 285 L C 2.285 179.033 176.870 -0.203 0.000 1.078 285 L CA 1.575 56.184 54.840 -0.385 0.000 0.749 285 L CB -0.422 41.042 42.059 -0.993 0.000 0.901 285 L HN 0.268 nan 8.230 nan 0.000 0.433 286 E N 0.162 120.294 120.200 -0.113 0.000 2.031 286 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 286 E C 1.839 178.521 176.600 0.136 0.000 0.994 286 E CA 1.536 58.044 56.400 0.180 0.000 0.800 286 E CB -0.067 29.743 29.700 0.182 0.000 0.752 286 E HN 0.393 nan 8.360 nan 0.000 0.447 287 D N 0.570 121.009 120.400 0.064 0.000 2.104 287 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 287 D C 1.775 178.105 176.300 0.051 0.000 0.994 287 D CA 1.157 55.188 54.000 0.051 0.000 0.830 287 D CB -0.182 40.633 40.800 0.024 0.000 0.959 287 D HN 0.249 nan 8.370 nan 0.000 0.452 288 E N -0.296 119.927 120.200 0.039 0.000 2.072 288 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 288 E C 2.042 178.686 176.600 0.073 0.000 0.985 288 E CA 0.254 56.676 56.400 0.038 0.000 0.801 288 E CB -0.058 29.656 29.700 0.023 0.000 0.750 288 E HN 0.101 nan 8.360 nan 0.000 0.452 289 L N 0.987 122.303 121.223 0.155 0.000 2.056 289 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 289 L C 2.011 178.975 176.870 0.157 0.000 1.078 289 L CA 1.489 56.460 54.840 0.219 0.000 0.749 289 L CB -0.322 41.975 42.059 0.397 0.000 0.901 289 L HN 0.119 nan 8.230 nan 0.000 0.433 290 L N -0.710 120.603 121.223 0.149 0.000 2.083 290 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 290 L C 2.546 179.452 176.870 0.060 0.000 1.083 290 L CA 1.388 56.297 54.840 0.115 0.000 0.752 290 L CB -0.427 41.697 42.059 0.108 0.000 0.899 290 L HN 0.336 nan 8.230 nan 0.000 0.433 291 E N 0.642 120.861 120.200 0.032 0.000 2.072 291 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 291 E C 2.079 178.645 176.600 -0.056 0.000 0.985 291 E CA 1.143 57.539 56.400 -0.007 0.000 0.801 291 E CB -0.088 29.606 29.700 -0.010 0.000 0.750 291 E HN 0.385 nan 8.360 nan 0.000 0.452 292 I N -0.080 120.432 120.570 -0.096 0.000 2.179 292 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 292 I C 2.436 178.412 176.117 -0.235 0.000 1.088 292 I CA 1.174 62.330 61.300 -0.240 0.000 1.357 292 I CB -0.296 37.459 38.000 -0.408 0.000 1.051 292 I HN 0.194 nan 8.210 nan 0.000 0.409 293 M N 0.324 119.867 119.600 -0.096 0.000 2.080 293 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 293 M C 2.572 178.884 176.300 0.021 0.000 1.068 293 M CA 2.138 57.463 55.300 0.042 0.000 1.109 293 M CB -0.523 32.191 32.600 0.190 0.000 1.342 293 M HN 0.352 nan 8.290 nan 0.000 0.405 294 A N 0.261 123.085 122.820 0.005 0.000 1.883 294 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 294 A C 2.176 179.726 177.584 -0.056 0.000 1.186 294 A CA 1.990 54.022 52.037 -0.008 0.000 0.624 294 A CB -0.839 18.162 19.000 0.001 0.000 0.822 294 A HN 0.499 nan 8.150 nan 0.000 0.444 295 R N -0.050 120.399 120.500 -0.085 0.000 2.096 295 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 295 R C 1.635 177.846 176.300 -0.148 0.000 1.127 295 R CA 1.870 57.906 56.100 -0.107 0.000 0.968 295 R CB -0.202 30.028 30.300 -0.117 0.000 0.861 295 R HN 0.505 nan 8.270 nan 0.000 0.440 296 K N -1.170 119.107 120.400 -0.205 0.000 2.400 296 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 296 K C 0.718 177.076 176.600 -0.404 0.000 1.033 296 K CA 0.564 56.658 56.287 -0.323 0.000 1.021 296 K CB 0.553 32.804 32.500 -0.416 0.000 0.808 296 K HN 0.468 nan 8.250 nan 0.000 0.505 297 G N 1.112 109.770 108.800 -0.237 0.000 2.147 297 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 297 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 297 G C -0.612 174.225 174.900 -0.105 0.000 1.005 297 G CA -0.223 44.780 45.100 -0.162 0.000 0.713 297 G HN 0.161 nan 8.290 nan 0.000 0.515 298 Y N -0.258 120.071 120.300 0.048 0.000 2.313 298 Y HA 0.585 5.135 4.550 -0.000 0.000 0.332 298 Y C 1.701 177.679 175.900 0.131 0.000 1.071 298 Y CA -0.993 57.182 58.100 0.126 0.000 1.169 298 Y CB 1.084 39.656 38.460 0.187 0.000 1.192 298 Y HN 0.101 nan 8.280 nan 0.000 0.487 299 R N 0.313 120.997 120.500 0.307 0.000 2.282 299 R HA 0.122 4.462 4.340 -0.000 0.000 0.195 299 R C -0.003 176.407 176.300 0.185 0.000 0.909 299 R CA 0.664 56.883 56.100 0.197 0.000 1.039 299 R CB 0.507 30.890 30.300 0.138 0.000 1.015 299 R HN 0.734 nan 8.270 nan 0.000 0.513 300 T N -3.597 111.083 114.554 0.211 0.000 2.883 300 T HA 0.321 4.671 4.350 -0.000 0.000 0.301 300 T C 0.858 175.596 174.700 0.064 0.000 1.158 300 T CA -0.842 61.328 62.100 0.116 0.000 1.007 300 T CB 1.704 70.606 68.868 0.058 0.000 1.186 300 T HN -0.124 nan 8.240 nan 0.000 0.499 301 L N 0.538 121.701 121.223 -0.100 0.000 2.141 301 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 301 L C 2.857 179.346 176.870 -0.636 0.000 1.094 301 L CA 1.478 56.024 54.840 -0.491 0.000 0.763 301 L CB -0.452 41.381 42.059 -0.377 0.000 0.908 301 L HN 0.879 nan 8.230 nan 0.000 0.437 302 E N 0.596 120.618 120.200 -0.297 0.000 2.204 302 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 302 E C 1.903 178.388 176.600 -0.192 0.000 0.990 302 E CA 0.938 57.208 56.400 -0.218 0.000 0.821 302 E CB 0.146 29.790 29.700 -0.092 0.000 0.750 302 E HN 0.481 nan 8.360 nan 0.000 0.477 303 E N -0.848 119.270 120.200 -0.137 0.000 2.153 303 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 303 E C 1.292 177.836 176.600 -0.094 0.000 0.988 303 E CA 1.406 57.797 56.400 -0.014 0.000 0.811 303 E CB -0.014 29.796 29.700 0.184 0.000 0.746 303 E HN 0.477 nan 8.360 nan 0.000 0.466 304 F N -1.455 118.246 119.950 -0.415 0.000 2.746 304 F HA 0.348 4.875 4.527 -0.000 0.000 0.320 304 F C 0.547 176.142 175.800 -0.341 0.000 1.097 304 F CA -0.787 56.932 58.000 -0.469 0.000 1.195 304 F CB -0.117 38.385 39.000 -0.831 0.000 1.056 304 F HN -0.342 nan 8.300 nan 0.000 0.562 305 R N 1.953 122.058 120.500 -0.658 0.000 2.480 305 R HA 0.321 4.661 4.340 -0.000 0.000 0.303 305 R C 1.324 177.406 176.300 -0.364 0.000 0.985 305 R CA 1.311 57.091 56.100 -0.533 0.000 1.051 305 R CB -0.131 29.895 30.300 -0.458 0.000 0.935 305 R HN 0.734 nan 8.270 nan 0.000 0.410 306 G N 4.209 112.710 108.800 -0.498 0.000 2.155 306 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 306 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 306 G C 0.513 175.313 174.900 -0.165 0.000 0.983 306 G CA 0.243 44.999 45.100 -0.573 0.000 0.676 306 G HN 0.620 nan 8.290 nan 0.000 0.528 307 R N -0.089 120.340 120.500 -0.118 0.000 2.480 307 R HA 0.279 4.619 4.340 -0.000 0.000 0.277 307 R C 1.115 177.412 176.300 -0.006 0.000 1.008 307 R CA 0.053 56.143 56.100 -0.017 0.000 1.090 307 R CB -0.266 30.047 30.300 0.022 0.000 1.234 307 R HN 0.580 nan 8.270 nan 0.000 0.549 308 V N 2.390 122.274 119.914 -0.048 0.000 2.681 308 V HA -0.123 3.997 4.120 -0.000 0.000 0.306 308 V C 0.186 176.286 176.094 0.009 0.000 1.077 308 V CA 0.455 62.738 62.300 -0.029 0.000 1.224 308 V CB 0.166 31.956 31.823 -0.056 0.000 0.879 308 V HN 0.233 nan 8.190 nan 0.000 0.494 309 K N 5.165 125.580 120.400 0.026 0.000 2.205 309 K HA 0.459 4.779 4.320 -0.000 0.000 0.279 309 K C 0.233 176.849 176.600 0.026 0.000 1.027 309 K CA -0.169 56.138 56.287 0.034 0.000 0.932 309 K CB 1.222 33.749 32.500 0.046 0.000 1.032 309 K HN 0.893 nan 8.250 nan 0.000 0.466 310 T N -0.606 113.963 114.554 0.025 0.000 2.936 310 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 310 T C 0.581 175.295 174.700 0.023 0.000 1.003 310 T CA -0.908 61.205 62.100 0.022 0.000 1.005 310 T CB 0.768 69.648 68.868 0.019 0.000 1.097 310 T HN 0.332 nan 8.240 nan 0.000 0.532 311 I N 0.000 120.582 120.570 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 0.019 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494