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 2e6f_1_B 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 0.000 176.354 176.300 0.089 0.000 1.140 0 M CA 0.000 55.355 55.300 0.092 0.000 0.988 0 M CB 0.000 32.655 32.600 0.091 0.000 1.302 1 C N 2.931 122.291 119.300 0.100 0.000 3.170 1 C HA 0.609 5.070 4.460 0.000 0.000 0.319 1 C C -0.107 174.939 174.990 0.093 0.000 1.260 1 C CA -0.808 58.264 59.018 0.090 0.000 1.374 1 C CB 1.194 28.977 27.740 0.070 0.000 1.739 1 C HN 1.016 nan 8.230 nan 0.000 0.479 2 L N 1.193 122.468 121.223 0.087 0.000 2.667 2 L HA 0.274 4.614 4.340 0.000 0.000 0.232 2 L C 1.273 178.162 176.870 0.032 0.000 1.138 2 L CA 0.063 54.943 54.840 0.066 0.000 0.921 2 L CB -0.532 41.585 42.059 0.096 0.000 1.180 2 L HN 0.774 nan 8.230 nan 0.000 0.487 3 K N 1.693 122.122 120.400 0.048 0.000 2.436 3 K HA 0.288 4.608 4.320 0.000 0.000 0.275 3 K C -0.985 175.640 176.600 0.042 0.000 0.999 3 K CA 0.034 56.356 56.287 0.058 0.000 0.980 3 K CB 0.582 33.118 32.500 0.060 0.000 0.919 3 K HN -0.043 nan 8.250 nan 0.000 0.484 4 L N 2.829 124.106 121.223 0.090 0.000 2.371 4 L HA 0.389 4.729 4.340 0.000 0.000 0.262 4 L C -0.511 176.488 176.870 0.216 0.000 1.006 4 L CA -0.796 54.096 54.840 0.088 0.000 0.818 4 L CB 1.770 43.816 42.059 -0.021 0.000 1.354 4 L HN 0.558 nan 8.230 nan 0.000 0.415 5 N N 2.424 121.227 118.700 0.172 0.000 2.540 5 N HA 0.695 5.435 4.740 0.000 0.000 0.275 5 N C -1.878 173.754 175.510 0.204 0.000 1.053 5 N CA -0.305 52.865 53.050 0.200 0.000 0.876 5 N CB 1.239 39.792 38.487 0.109 0.000 1.284 5 N HN 0.599 nan 8.380 nan 0.000 0.518 6 L N 0.197 121.617 121.223 0.328 0.000 2.540 6 L HA 0.635 4.975 4.340 0.000 0.000 0.256 6 L C 0.361 177.466 176.870 0.391 0.000 1.001 6 L CA -0.929 54.081 54.840 0.282 0.000 0.843 6 L CB 1.327 43.501 42.059 0.192 0.000 1.436 6 L HN 0.318 nan 8.230 nan 0.000 0.410 7 L N 0.405 121.810 121.223 0.304 0.000 3.839 7 L HA -0.282 4.058 4.340 0.000 0.000 0.416 7 L C -0.274 176.810 176.870 0.356 0.000 1.195 7 L CA 0.861 55.900 54.840 0.333 0.000 0.946 7 L CB -1.722 40.571 42.059 0.389 0.000 1.891 7 L HN 0.988 nan 8.230 nan 0.000 0.963 8 D N -1.436 119.091 120.400 0.211 0.000 2.945 8 D HA -0.176 4.464 4.640 0.000 0.000 0.225 8 D C 0.399 176.623 176.300 -0.127 0.000 1.158 8 D CA 1.438 55.467 54.000 0.049 0.000 0.805 8 D CB -0.812 39.982 40.800 -0.010 0.000 1.098 8 D HN 0.691 nan 8.370 nan 0.000 0.426 9 H N -1.576 117.516 119.070 0.038 0.000 2.797 9 H HA 0.597 5.153 4.556 0.000 0.000 0.372 9 H C -0.064 175.169 175.328 -0.158 0.000 1.168 9 H CA -0.772 55.192 56.048 -0.140 0.000 1.163 9 H CB 2.200 31.765 29.762 -0.328 0.000 1.778 9 H HN -0.213 nan 8.280 nan 0.000 0.551 10 V N 2.717 122.508 119.914 -0.205 0.000 2.513 10 V HA 0.311 4.431 4.120 0.000 0.000 0.299 10 V C -0.753 175.134 176.094 -0.344 0.000 1.035 10 V CA -0.561 61.667 62.300 -0.120 0.000 0.889 10 V CB 1.028 32.819 31.823 -0.052 0.000 0.988 10 V HN 0.459 nan 8.190 nan 0.000 0.440 11 F N 1.739 121.710 119.950 0.035 0.000 2.507 11 F HA 0.613 5.140 4.527 0.000 0.000 0.325 11 F C 1.061 176.860 175.800 -0.001 0.000 1.116 11 F CA -0.560 57.446 58.000 0.010 0.000 0.930 11 F CB 2.086 41.070 39.000 -0.026 0.000 1.146 11 F HN 0.542 nan 8.300 nan 0.000 0.447 12 A N 2.937 125.847 122.820 0.150 0.000 1.972 12 A HA -0.033 4.287 4.320 0.000 0.000 0.219 12 A C 0.376 178.022 177.584 0.103 0.000 1.169 12 A CA 1.858 53.955 52.037 0.101 0.000 0.635 12 A CB -0.793 18.251 19.000 0.074 0.000 0.810 12 A HN 0.906 nan 8.150 nan 0.000 0.446 13 N N -4.024 114.739 118.700 0.105 0.000 3.046 13 N HA 0.347 5.087 4.740 0.000 0.000 0.243 13 N C -2.953 172.502 175.510 -0.092 0.000 1.452 13 N CA -1.134 51.941 53.050 0.041 0.000 0.882 13 N CB 0.861 39.441 38.487 0.155 0.000 1.425 13 N HN -0.201 nan 8.380 nan 0.000 0.517 14 P HA 0.141 nan 4.420 nan 0.000 0.245 14 P C -0.746 176.222 177.300 -0.553 0.000 1.212 14 P CA 0.437 63.211 63.100 -0.543 0.000 0.774 14 P CB -0.087 31.218 31.700 -0.658 0.000 0.999 15 F N 2.248 122.150 119.950 -0.080 0.000 2.384 15 F HA 0.435 4.962 4.527 0.000 0.000 0.338 15 F C 1.231 176.945 175.800 -0.143 0.000 1.103 15 F CA -0.430 57.556 58.000 -0.023 0.000 1.157 15 F CB 0.536 39.656 39.000 0.199 0.000 1.167 15 F HN -0.150 nan 8.300 nan 0.000 0.529 16 M N 1.646 121.322 119.600 0.126 0.000 2.721 16 M HA 0.467 4.947 4.480 0.000 0.000 0.271 16 M C -1.258 175.153 176.300 0.185 0.000 1.259 16 M CA -1.233 54.050 55.300 -0.028 0.000 0.835 16 M CB 2.135 34.672 32.600 -0.104 0.000 1.689 16 M HN 0.516 nan 8.290 nan 0.000 0.470 17 N N 1.290 120.089 118.700 0.166 0.000 2.453 17 N HA 0.384 5.125 4.740 0.000 0.000 0.253 17 N C -0.625 174.923 175.510 0.062 0.000 1.252 17 N CA -0.106 53.062 53.050 0.196 0.000 0.917 17 N CB 0.843 39.420 38.487 0.151 0.000 1.117 17 N HN 0.840 nan 8.380 nan 0.000 0.442 18 A N 0.636 123.479 122.820 0.038 0.000 2.388 18 A HA 0.537 4.857 4.320 0.000 0.000 0.257 18 A C 0.578 178.161 177.584 -0.001 0.000 1.095 18 A CA -0.387 51.651 52.037 0.002 0.000 0.791 18 A CB -0.240 18.758 19.000 -0.004 0.000 1.029 18 A HN 0.986 nan 8.150 nan 0.000 0.489 19 A N 1.044 123.859 122.820 -0.009 0.000 2.565 19 A HA 0.466 4.786 4.320 0.000 0.000 0.237 19 A C 1.623 179.194 177.584 -0.022 0.000 1.053 19 A CA 0.952 52.980 52.037 -0.015 0.000 0.755 19 A CB -0.632 18.360 19.000 -0.014 0.000 0.980 19 A HN 2.743 nan 8.150 nan 0.000 0.506 20 G N 0.671 109.450 108.800 -0.035 0.000 2.258 20 G HA2 -0.168 3.793 3.960 0.000 0.000 0.233 20 G HA3 -0.168 3.793 3.960 0.000 0.000 0.233 20 G C 0.190 175.062 174.900 -0.048 0.000 1.006 20 G CA 0.105 45.181 45.100 -0.039 0.000 0.620 20 G HN 1.538 nan 8.290 nan 0.000 0.511 21 V N 1.924 121.814 119.914 -0.040 0.000 2.370 21 V HA 0.643 4.763 4.120 0.000 0.000 0.279 21 V C 1.037 177.117 176.094 -0.025 0.000 1.029 21 V CA 0.156 62.423 62.300 -0.056 0.000 0.870 21 V CB 1.346 33.135 31.823 -0.056 0.000 0.984 21 V HN 1.351 nan 8.190 nan 0.000 0.451 22 L N 6.254 127.455 121.223 -0.037 0.000 3.677 22 L HA -0.211 4.130 4.340 0.000 0.000 0.464 22 L C 0.500 177.375 176.870 0.008 0.000 1.278 22 L CA 1.574 56.409 54.840 -0.009 0.000 0.806 22 L CB -0.797 41.273 42.059 0.019 0.000 1.610 22 L HN 1.081 nan 8.230 nan 0.000 0.867 23 C N -4.415 114.885 119.300 0.001 0.000 3.905 23 C HA 0.519 4.979 4.460 0.000 0.000 0.330 23 C C 1.653 176.682 174.990 0.064 0.000 2.776 23 C CA 0.072 59.097 59.018 0.012 0.000 1.565 23 C CB -0.424 27.314 27.740 -0.004 0.000 3.175 23 C HN 0.467 nan 8.230 nan 0.000 0.359 24 S N 1.697 117.438 115.700 0.069 0.000 2.441 24 S HA 0.149 4.619 4.470 0.000 0.000 0.224 24 S C 1.139 175.814 174.600 0.124 0.000 1.043 24 S CA 1.387 59.671 58.200 0.141 0.000 0.948 24 S CB 0.208 63.437 63.200 0.048 0.000 0.810 24 S HN 0.932 nan 8.310 nan 0.000 0.504 25 T N -0.497 114.064 114.554 0.011 0.000 2.948 25 T HA 0.461 4.811 4.350 0.000 0.000 0.285 25 T C 0.732 175.464 174.700 0.053 0.000 1.019 25 T CA -0.712 61.330 62.100 -0.097 0.000 1.013 25 T CB 1.793 70.603 68.868 -0.096 0.000 1.117 25 T HN 0.124 nan 8.240 nan 0.000 0.533 26 E N 0.134 120.426 120.200 0.154 0.000 2.085 26 E HA -0.247 4.103 4.350 0.000 0.000 0.194 26 E C 1.871 178.536 176.600 0.108 0.000 0.994 26 E CA 1.556 58.103 56.400 0.246 0.000 0.801 26 E CB -0.071 29.827 29.700 0.329 0.000 0.743 26 E HN 0.859 nan 8.360 nan 0.000 0.453 27 E N 0.267 120.505 120.200 0.063 0.000 2.070 27 E HA -0.261 4.090 4.350 0.000 0.000 0.197 27 E C 1.585 178.205 176.600 0.033 0.000 1.004 27 E CA 1.767 58.192 56.400 0.042 0.000 0.805 27 E CB -0.047 29.664 29.700 0.018 0.000 0.744 27 E HN 0.281 nan 8.360 nan 0.000 0.451 28 D N 0.493 120.904 120.400 0.018 0.000 2.104 28 D HA -0.167 4.474 4.640 0.000 0.000 0.194 28 D C 2.185 178.493 176.300 0.014 0.000 0.994 28 D CA 1.005 55.014 54.000 0.014 0.000 0.830 28 D CB -0.290 40.514 40.800 0.007 0.000 0.959 28 D HN 0.281 nan 8.370 nan 0.000 0.452 29 L N 0.321 121.530 121.223 -0.024 0.000 2.093 29 L HA -0.076 4.264 4.340 0.000 0.000 0.208 29 L C 2.597 179.512 176.870 0.075 0.000 1.085 29 L CA 0.929 55.724 54.840 -0.076 0.000 0.755 29 L CB -0.214 41.545 42.059 -0.501 0.000 0.904 29 L HN -0.075 nan 8.230 nan 0.000 0.435 30 R N -0.932 119.631 120.500 0.106 0.000 2.096 30 R HA -0.178 4.162 4.340 0.000 0.000 0.235 30 R C 2.495 178.843 176.300 0.080 0.000 1.127 30 R CA 1.590 57.764 56.100 0.123 0.000 0.968 30 R CB -0.863 29.502 30.300 0.108 0.000 0.861 30 R HN 0.458 nan 8.270 nan 0.000 0.440 31 C N 0.702 120.040 119.300 0.063 0.000 2.432 31 C HA -0.072 4.388 4.460 0.000 0.000 0.277 31 C C 2.672 177.702 174.990 0.066 0.000 1.249 31 C CA 0.635 59.687 59.018 0.056 0.000 1.725 31 C CB -0.572 27.195 27.740 0.047 0.000 2.028 31 C HN 0.410 nan 8.230 nan 0.000 0.477 32 M N 0.578 120.219 119.600 0.067 0.000 2.149 32 M HA -0.102 4.378 4.480 0.000 0.000 0.261 32 M C 2.099 178.424 176.300 0.042 0.000 1.064 32 M CA 2.000 57.336 55.300 0.060 0.000 1.102 32 M CB -1.910 30.721 32.600 0.052 0.000 1.369 32 M HN 0.484 nan 8.290 nan 0.000 0.408 33 T N 0.725 115.328 114.554 0.083 0.000 2.821 33 T HA -0.036 4.314 4.350 0.000 0.000 0.267 33 T C 1.754 176.473 174.700 0.031 0.000 1.046 33 T CA 1.481 63.631 62.100 0.083 0.000 1.139 33 T CB -0.247 68.691 68.868 0.117 0.000 0.871 33 T HN 0.494 nan 8.240 nan 0.000 0.454 34 A N 1.715 124.556 122.820 0.035 0.000 2.119 34 A HA 0.142 4.462 4.320 0.000 0.000 0.217 34 A C 1.707 179.309 177.584 0.030 0.000 1.153 34 A CA 0.743 52.796 52.037 0.026 0.000 0.692 34 A CB -0.537 18.482 19.000 0.031 0.000 0.799 34 A HN 0.559 nan 8.150 nan 0.000 0.458 35 S N -0.956 114.764 115.700 0.034 0.000 2.617 35 S HA 0.224 4.694 4.470 0.000 0.000 0.259 35 S C 0.816 175.421 174.600 0.008 0.000 1.301 35 S CA 0.330 58.562 58.200 0.054 0.000 0.984 35 S CB 0.897 64.159 63.200 0.103 0.000 0.954 35 S HN 0.170 nan 8.310 nan 0.000 0.572 36 S N 0.951 116.679 115.700 0.046 0.000 2.603 36 S HA 0.131 4.601 4.470 0.000 0.000 0.220 36 S C 0.823 175.384 174.600 -0.065 0.000 0.967 36 S CA 0.224 58.443 58.200 0.031 0.000 0.920 36 S CB -0.766 62.494 63.200 0.099 0.000 0.773 36 S HN 0.902 nan 8.310 nan 0.000 0.529 37 S N 0.891 116.369 115.700 -0.370 0.000 2.566 37 S HA 0.239 4.709 4.470 0.000 0.000 0.280 37 S C 1.451 175.940 174.600 -0.185 0.000 1.343 37 S CA -0.071 57.760 58.200 -0.614 0.000 1.036 37 S CB 1.028 63.501 63.200 -1.211 0.000 0.866 37 S HN 0.301 nan 8.310 nan 0.000 0.526 38 G N 1.202 109.967 108.800 -0.058 0.000 2.511 38 G HA2 0.454 4.414 3.960 0.000 0.000 0.217 38 G HA3 0.454 4.414 3.960 0.000 0.000 0.217 38 G C 0.387 175.391 174.900 0.172 0.000 1.133 38 G CA 0.397 45.548 45.100 0.085 0.000 0.792 38 G HN 1.368 nan 8.290 nan 0.000 0.539 39 A N -1.055 121.822 122.820 0.094 0.000 2.557 39 A HA 0.760 5.080 4.320 0.000 0.000 0.292 39 A C -1.467 176.161 177.584 0.072 0.000 1.139 39 A CA -0.516 51.634 52.037 0.189 0.000 0.665 39 A CB 0.758 20.049 19.000 0.485 0.000 1.285 39 A HN 0.889 nan 8.150 nan 0.000 0.433 40 L N -1.896 119.414 121.223 0.146 0.000 2.469 40 L HA 0.984 5.324 4.340 0.000 0.000 0.256 40 L C -1.480 175.497 176.870 0.178 0.000 1.006 40 L CA -1.041 53.854 54.840 0.092 0.000 0.832 40 L CB 1.717 43.803 42.059 0.046 0.000 1.421 40 L HN 0.995 nan 8.230 nan 0.000 0.410 41 V N 1.261 121.241 119.914 0.109 0.000 2.656 41 V HA 0.671 4.791 4.120 0.000 0.000 0.307 41 V C 0.143 176.263 176.094 0.044 0.000 1.051 41 V CA 0.219 62.597 62.300 0.129 0.000 0.893 41 V CB 2.402 34.274 31.823 0.082 0.000 0.999 41 V HN 1.134 nan 8.190 nan 0.000 0.426 42 S N 4.815 120.530 115.700 0.025 0.000 2.603 42 S HA 0.460 4.930 4.470 0.000 0.000 0.268 42 S C -0.092 174.409 174.600 -0.165 0.000 1.317 42 S CA -0.493 57.666 58.200 -0.068 0.000 1.012 42 S CB 0.931 64.094 63.200 -0.062 0.000 0.926 42 S HN 0.936 nan 8.310 nan 0.000 0.539 43 K N 1.647 121.896 120.400 -0.251 0.000 2.511 43 K HA 0.078 4.398 4.320 0.000 0.000 0.280 43 K C -0.202 176.191 176.600 -0.344 0.000 1.008 43 K CA 0.484 56.620 56.287 -0.252 0.000 1.050 43 K CB -0.268 32.119 32.500 -0.188 0.000 0.889 43 K HN 0.583 nan 8.250 nan 0.000 0.484 44 S N 3.584 119.182 115.700 -0.171 0.000 2.596 44 S HA 0.003 4.473 4.470 0.000 0.000 0.298 44 S C 0.149 174.671 174.600 -0.130 0.000 1.255 44 S CA -0.137 57.989 58.200 -0.124 0.000 1.083 44 S CB -0.970 62.194 63.200 -0.060 0.000 0.837 44 S HN 0.725 nan 8.310 nan 0.000 0.499 45 C N 3.018 122.261 119.300 -0.095 0.000 2.486 45 C HA 0.962 5.422 4.460 0.000 0.000 0.348 45 C C 0.453 175.495 174.990 0.087 0.000 1.203 45 C CA -0.870 58.164 59.018 0.026 0.000 1.911 45 C CB 0.785 28.609 27.740 0.140 0.000 2.340 45 C HN 0.795 nan 8.230 nan 0.000 0.511 46 T N -0.993 113.640 114.554 0.132 0.000 2.926 46 T HA 0.452 4.802 4.350 0.000 0.000 0.289 46 T C 0.798 175.583 174.700 0.142 0.000 1.054 46 T CA -0.232 61.922 62.100 0.090 0.000 1.015 46 T CB 1.275 70.180 68.868 0.062 0.000 1.167 46 T HN 0.700 nan 8.240 nan 0.000 0.526 47 S N 0.453 116.194 115.700 0.068 0.000 2.359 47 S HA 0.121 4.591 4.470 0.000 0.000 0.224 47 S C 1.191 175.877 174.600 0.142 0.000 1.035 47 S CA 1.150 59.401 58.200 0.086 0.000 1.018 47 S CB -0.633 62.570 63.200 0.004 0.000 0.876 47 S HN 1.058 nan 8.310 nan 0.000 0.448 48 A N 1.524 124.404 122.820 0.100 0.000 2.306 48 A HA 0.671 4.991 4.320 0.000 0.000 0.330 48 A C -2.778 174.866 177.584 0.100 0.000 1.146 48 A CA -2.005 50.087 52.037 0.092 0.000 0.827 48 A CB 0.255 19.289 19.000 0.058 0.000 1.178 48 A HN 0.082 nan 8.150 nan 0.000 0.490 49 P HA 0.247 nan 4.420 nan 0.000 0.267 49 P C -0.672 176.661 177.300 0.055 0.000 1.200 49 P CA 0.254 63.398 63.100 0.073 0.000 0.772 49 P CB 0.399 32.121 31.700 0.036 0.000 0.855 50 R N 1.667 122.199 120.500 0.053 0.000 2.628 50 R HA 0.229 4.569 4.340 0.000 0.000 0.288 50 R C 0.202 176.518 176.300 0.026 0.000 0.980 50 R CA -0.628 55.495 56.100 0.038 0.000 0.891 50 R CB 1.490 31.815 30.300 0.042 0.000 1.188 50 R HN 0.346 nan 8.270 nan 0.000 0.450 51 D N 1.232 121.643 120.400 0.018 0.000 2.224 51 D HA 0.049 4.689 4.640 0.000 0.000 0.205 51 D C 1.094 177.404 176.300 0.016 0.000 0.965 51 D CA 1.441 55.449 54.000 0.012 0.000 0.852 51 D CB 0.133 40.939 40.800 0.010 0.000 0.947 51 D HN 0.824 nan 8.370 nan 0.000 0.494 52 G N 0.435 109.248 108.800 0.020 0.000 2.725 52 G HA2 -0.234 3.727 3.960 0.000 0.000 0.220 52 G HA3 -0.234 3.727 3.960 0.000 0.000 0.220 52 G C -0.253 174.661 174.900 0.024 0.000 1.357 52 G CA -0.611 44.503 45.100 0.023 0.000 0.866 52 G HN 0.144 nan 8.290 nan 0.000 0.548 53 N N 1.322 120.039 118.700 0.028 0.000 2.424 53 N HA 0.529 5.269 4.740 0.000 0.000 0.257 53 N C -2.239 173.290 175.510 0.032 0.000 1.250 53 N CA -0.875 52.194 53.050 0.031 0.000 0.946 53 N CB 0.112 38.622 38.487 0.038 0.000 1.175 53 N HN 0.387 nan 8.380 nan 0.000 0.477 54 P HA 0.090 nan 4.420 nan 0.000 0.269 54 P C -0.360 176.961 177.300 0.036 0.000 1.209 54 P CA 0.149 63.267 63.100 0.029 0.000 0.776 54 P CB 0.615 32.331 31.700 0.027 0.000 0.876 55 E N 3.228 123.448 120.200 0.033 0.000 2.319 55 E HA 0.246 4.597 4.350 0.000 0.000 0.268 55 E C -1.884 174.738 176.600 0.035 0.000 1.050 55 E CA -1.740 54.682 56.400 0.038 0.000 0.878 55 E CB -0.035 29.685 29.700 0.033 0.000 1.066 55 E HN 0.427 nan 8.360 nan 0.000 0.406 56 P HA 0.073 nan 4.420 nan 0.000 0.275 56 P C -0.446 176.891 177.300 0.061 0.000 1.227 56 P CA -0.002 63.128 63.100 0.049 0.000 0.781 56 P CB 0.735 32.460 31.700 0.041 0.000 0.906 57 R N 1.370 121.921 120.500 0.085 0.000 2.541 57 R HA 0.235 4.575 4.340 0.000 0.000 0.332 57 R C -0.772 175.624 176.300 0.160 0.000 0.951 57 R CA -0.422 55.737 56.100 0.100 0.000 1.136 57 R CB 0.287 30.639 30.300 0.086 0.000 1.449 57 R HN 0.427 nan 8.270 nan 0.000 0.531 58 Y N 1.401 121.714 120.300 0.021 0.000 2.433 58 Y HA 0.608 5.159 4.550 0.000 0.000 0.337 58 Y C -1.590 174.309 175.900 -0.003 0.000 1.026 58 Y CA -1.087 57.024 58.100 0.018 0.000 1.037 58 Y CB 2.079 40.542 38.460 0.004 0.000 1.245 58 Y HN -0.120 nan 8.280 nan 0.000 0.443 59 M N 5.245 124.417 119.600 -0.714 0.000 2.324 59 M HA 0.656 5.136 4.480 0.000 0.000 0.288 59 M C -1.242 174.532 176.300 -0.875 0.000 1.097 59 M CA -0.640 54.282 55.300 -0.629 0.000 0.928 59 M CB 1.717 34.177 32.600 -0.235 0.000 1.648 59 M HN 0.810 nan 8.290 nan 0.000 0.460 60 A N 2.926 125.214 122.820 -0.886 0.000 2.356 60 A HA 1.019 5.339 4.320 0.000 0.000 0.323 60 A C -1.477 175.591 177.584 -0.861 0.000 1.119 60 A CA -0.335 51.346 52.037 -0.594 0.000 0.790 60 A CB 1.293 20.174 19.000 -0.197 0.000 1.273 60 A HN 0.684 nan 8.150 nan 0.000 0.452 61 F N -0.174 119.777 119.950 0.002 0.000 2.664 61 F HA 0.519 5.047 4.527 0.000 0.000 0.317 61 F C -1.718 174.076 175.800 -0.009 0.000 1.108 61 F CA -1.596 56.409 58.000 0.008 0.000 0.957 61 F CB 1.345 40.367 39.000 0.036 0.000 1.365 61 F HN 0.367 nan 8.300 nan 0.000 0.475 62 P HA -0.101 nan 4.420 nan 0.000 0.216 62 P C 1.226 178.474 177.300 -0.087 0.000 1.150 62 P CA 1.573 64.684 63.100 0.018 0.000 0.843 62 P CB 0.249 31.949 31.700 0.001 0.000 0.787 63 L N -3.176 117.955 121.223 -0.154 0.000 2.607 63 L HA 0.351 4.691 4.340 0.000 0.000 0.228 63 L C 1.244 177.824 176.870 -0.482 0.000 1.123 63 L CA 0.174 54.721 54.840 -0.488 0.000 0.890 63 L CB -0.241 41.288 42.059 -0.883 0.000 1.103 63 L HN 0.132 nan 8.230 nan 0.000 0.468 64 G N -0.255 108.544 108.800 -0.001 0.000 2.334 64 G HA2 0.060 4.020 3.960 0.000 0.000 0.249 64 G HA3 0.060 4.020 3.960 0.000 0.000 0.249 64 G C -1.249 173.865 174.900 0.357 0.000 1.327 64 G CA 0.001 45.258 45.100 0.262 0.000 0.979 64 G HN 0.095 nan 8.290 nan 0.000 0.471 65 S N -1.215 114.685 115.700 0.333 0.000 2.599 65 S HA 0.835 5.305 4.470 0.000 0.000 0.287 65 S C -0.858 173.831 174.600 0.147 0.000 1.105 65 S CA -0.512 57.780 58.200 0.154 0.000 0.899 65 S CB 2.208 65.449 63.200 0.069 0.000 1.100 65 S HN 1.566 nan 8.310 nan 0.000 0.482 66 I N 1.968 122.555 120.570 0.027 0.000 2.545 66 I HA 0.657 4.827 4.170 0.000 0.000 0.292 66 I C -1.714 174.401 176.117 -0.003 0.000 1.040 66 I CA -0.653 60.664 61.300 0.029 0.000 1.068 66 I CB 1.800 39.817 38.000 0.028 0.000 1.251 66 I HN 1.068 nan 8.210 nan 0.000 0.424 67 N N 3.384 122.132 118.700 0.080 0.000 2.277 67 N HA 0.410 5.150 4.740 0.000 0.000 0.286 67 N C -1.685 173.889 175.510 0.108 0.000 1.140 67 N CA -0.643 52.491 53.050 0.139 0.000 0.799 67 N CB 2.249 40.901 38.487 0.275 0.000 1.596 67 N HN 0.259 nan 8.380 nan 0.000 0.473 68 S N 2.179 117.941 115.700 0.104 0.000 2.235 68 S HA 0.236 4.706 4.470 0.000 0.000 0.152 68 S C 0.582 175.228 174.600 0.076 0.000 1.649 68 S CA -0.656 57.594 58.200 0.084 0.000 1.277 68 S CB -0.291 62.956 63.200 0.080 0.000 1.299 68 S HN 0.594 nan 8.310 nan 0.000 0.388 69 M N 1.390 121.036 119.600 0.077 0.000 2.086 69 M HA 0.123 4.604 4.480 0.000 0.000 0.261 69 M C 1.864 178.189 176.300 0.042 0.000 1.067 69 M CA 1.793 57.129 55.300 0.060 0.000 1.116 69 M CB -1.748 30.880 32.600 0.047 0.000 1.348 69 M HN 0.891 nan 8.290 nan 0.000 0.407 70 G N 0.544 109.366 108.800 0.036 0.000 2.171 70 G HA2 -0.222 3.738 3.960 0.000 0.000 0.238 70 G HA3 -0.222 3.738 3.960 0.000 0.000 0.238 70 G C 0.295 175.209 174.900 0.022 0.000 1.039 70 G CA 0.107 45.223 45.100 0.027 0.000 0.759 70 G HN 0.516 nan 8.290 nan 0.000 0.501 71 L N -1.895 119.339 121.223 0.018 0.000 3.660 71 L HA -0.126 4.214 4.340 0.000 0.000 0.440 71 L C -1.452 175.433 176.870 0.025 0.000 1.262 71 L CA 0.509 55.358 54.840 0.015 0.000 0.837 71 L CB -1.318 40.748 42.059 0.013 0.000 1.689 71 L HN 0.400 nan 8.230 nan 0.000 0.890 72 P HA 0.182 nan 4.420 nan 0.000 0.271 72 P C -0.564 176.763 177.300 0.045 0.000 1.226 72 P CA 0.313 63.430 63.100 0.028 0.000 0.765 72 P CB 1.037 32.747 31.700 0.017 0.000 0.835 73 N N 1.204 119.948 118.700 0.074 0.000 2.961 73 N HA 0.188 4.928 4.740 0.000 0.000 0.245 73 N C -0.053 175.550 175.510 0.155 0.000 1.404 73 N CA -0.931 52.215 53.050 0.160 0.000 0.880 73 N CB 0.267 38.866 38.487 0.187 0.000 1.461 73 N HN 0.019 nan 8.380 nan 0.000 0.510 74 L N 0.310 121.642 121.223 0.181 0.000 2.610 74 L HA 0.362 4.702 4.340 0.000 0.000 0.232 74 L C 0.862 177.761 176.870 0.049 0.000 1.149 74 L CA 0.670 55.458 54.840 -0.086 0.000 0.872 74 L CB -1.280 40.401 42.059 -0.629 0.000 0.992 74 L HN 0.996 nan 8.230 nan 0.000 0.447 75 G N -0.845 108.120 108.800 0.274 0.000 2.692 75 G HA2 -0.291 3.669 3.960 0.000 0.000 0.686 75 G HA3 -0.291 3.669 3.960 0.000 0.000 0.686 75 G C -0.090 175.059 174.900 0.415 0.000 1.243 75 G CA -0.230 45.043 45.100 0.288 0.000 0.782 75 G HN 0.013 nan 8.290 nan 0.000 0.625 76 F N 1.231 121.336 119.950 0.258 0.000 2.120 76 F HA -0.111 4.416 4.527 0.000 0.000 0.300 76 F C 2.213 178.132 175.800 0.199 0.000 1.095 76 F CA 2.746 60.899 58.000 0.255 0.000 1.249 76 F CB -0.059 39.024 39.000 0.138 0.000 0.995 76 F HN 0.526 nan 8.300 nan 0.000 0.480 77 D N -0.005 120.433 120.400 0.064 0.000 2.116 77 D HA -0.267 4.373 4.640 0.000 0.000 0.193 77 D C 2.057 178.276 176.300 -0.134 0.000 0.998 77 D CA 1.824 55.779 54.000 -0.076 0.000 0.836 77 D CB -0.913 39.918 40.800 0.052 0.000 0.951 77 D HN 0.420 nan 8.370 nan 0.000 0.449 78 F N 0.357 120.181 119.950 -0.210 0.000 2.102 78 F HA -0.254 4.273 4.527 0.000 0.000 0.298 78 F C 2.019 177.609 175.800 -0.350 0.000 1.105 78 F CA 1.370 59.179 58.000 -0.318 0.000 1.239 78 F CB -0.529 38.183 39.000 -0.482 0.000 0.991 78 F HN -0.050 nan 8.300 nan 0.000 0.474 79 Y N -0.220 120.009 120.300 -0.119 0.000 2.293 79 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 79 Y C 2.211 177.957 175.900 -0.257 0.000 1.137 79 Y CA 1.201 59.189 58.100 -0.187 0.000 1.202 79 Y CB -1.046 37.431 38.460 0.028 0.000 0.990 79 Y HN 0.189 nan 8.280 nan 0.000 0.537 80 L N 0.793 121.814 121.223 -0.338 0.000 2.046 80 L HA -0.188 4.153 4.340 0.000 0.000 0.208 80 L C 2.405 179.141 176.870 -0.224 0.000 1.077 80 L CA 1.864 56.482 54.840 -0.370 0.000 0.747 80 L CB -0.632 41.005 42.059 -0.705 0.000 0.896 80 L HN 0.129 nan 8.230 nan 0.000 0.432 81 K N -1.838 118.401 120.400 -0.268 0.000 2.057 81 K HA -0.275 4.045 4.320 0.000 0.000 0.207 81 K C 2.298 178.761 176.600 -0.229 0.000 1.049 81 K CA 1.776 57.931 56.287 -0.219 0.000 0.931 81 K CB -0.469 31.903 32.500 -0.214 0.000 0.714 81 K HN 0.405 nan 8.250 nan 0.000 0.440 82 Y N 0.920 120.942 120.300 -0.463 0.000 2.128 82 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 82 Y C 2.044 177.866 175.900 -0.130 0.000 1.154 82 Y CA 1.934 59.815 58.100 -0.366 0.000 1.149 82 Y CB -0.505 37.652 38.460 -0.505 0.000 0.976 82 Y HN 0.170 nan 8.280 nan 0.000 0.505 83 A N -1.053 121.737 122.820 -0.050 0.000 1.933 83 A HA -0.153 4.167 4.320 0.000 0.000 0.218 83 A C 2.396 180.024 177.584 0.073 0.000 1.175 83 A CA 1.988 54.045 52.037 0.034 0.000 0.628 83 A CB -1.019 18.058 19.000 0.130 0.000 0.814 83 A HN 0.497 nan 8.150 nan 0.000 0.444 84 S N -0.635 115.055 115.700 -0.016 0.000 2.377 84 S HA -0.056 4.414 4.470 0.000 0.000 0.223 84 S C 1.209 175.795 174.600 -0.023 0.000 1.030 84 S CA 1.348 59.544 58.200 -0.008 0.000 0.970 84 S CB -0.128 63.049 63.200 -0.039 0.000 0.830 84 S HN 0.632 nan 8.310 nan 0.000 0.473 85 D N -0.279 120.067 120.400 -0.090 0.000 2.469 85 D HA 0.286 4.926 4.640 0.000 0.000 0.240 85 D C 1.481 177.696 176.300 -0.142 0.000 1.087 85 D CA 0.277 54.222 54.000 -0.092 0.000 0.876 85 D CB 0.244 40.993 40.800 -0.085 0.000 1.160 85 D HN 0.264 nan 8.370 nan 0.000 0.497 86 L N -0.473 120.584 121.223 -0.276 0.000 2.467 86 L HA 0.145 4.485 4.340 0.000 0.000 0.213 86 L C 1.148 177.712 176.870 -0.509 0.000 1.053 86 L CA -0.074 54.559 54.840 -0.346 0.000 0.847 86 L CB 0.090 41.972 42.059 -0.295 0.000 1.075 86 L HN 0.078 nan 8.230 nan 0.000 0.479 87 H N 1.908 120.418 119.070 -0.933 0.000 2.848 87 H HA -0.045 4.511 4.556 0.000 0.000 0.341 87 H C -0.813 174.220 175.328 -0.492 0.000 1.060 87 H CA 0.135 55.660 56.048 -0.872 0.000 1.444 87 H CB 0.966 30.086 29.762 -1.070 0.000 1.446 87 H HN -0.016 nan 8.280 nan 0.000 0.583 88 D N 4.938 124.726 120.400 -1.020 0.000 2.468 88 D HA -0.012 4.628 4.640 0.000 0.000 0.218 88 D C 0.232 176.115 176.300 -0.696 0.000 1.155 88 D CA -0.174 53.456 54.000 -0.617 0.000 0.924 88 D CB -0.301 40.270 40.800 -0.380 0.000 1.029 88 D HN 0.500 nan 8.370 nan 0.000 0.515 89 Y N 1.196 121.342 120.300 -0.256 0.000 2.497 89 Y HA -0.174 4.377 4.550 0.000 0.000 0.292 89 Y C 2.627 178.487 175.900 -0.067 0.000 1.137 89 Y CA 1.018 59.091 58.100 -0.045 0.000 1.285 89 Y CB -0.091 38.388 38.460 0.033 0.000 0.991 89 Y HN 0.410 nan 8.280 nan 0.000 0.556 90 S N -0.587 115.123 115.700 0.016 0.000 2.447 90 S HA -0.125 4.345 4.470 0.000 0.000 0.233 90 S C 1.849 176.427 174.600 -0.036 0.000 1.006 90 S CA 0.643 58.837 58.200 -0.011 0.000 0.957 90 S CB -0.022 63.162 63.200 -0.026 0.000 0.773 90 S HN 0.238 nan 8.310 nan 0.000 0.507 91 K N 1.738 122.091 120.400 -0.079 0.000 2.044 91 K HA 0.171 4.491 4.320 0.000 0.000 0.204 91 K C 0.744 177.330 176.600 -0.023 0.000 1.045 91 K CA 1.155 57.403 56.287 -0.065 0.000 0.951 91 K CB -0.141 32.294 32.500 -0.107 0.000 0.738 91 K HN 0.793 nan 8.250 nan 0.000 0.443 92 K N -0.266 120.140 120.400 0.010 0.000 2.625 92 K HA 0.345 4.665 4.320 0.000 0.000 0.284 92 K C -3.256 173.408 176.600 0.106 0.000 0.984 92 K CA -1.604 54.706 56.287 0.038 0.000 0.865 92 K CB 1.521 34.052 32.500 0.052 0.000 1.468 92 K HN -0.298 nan 8.250 nan 0.000 0.407 93 P HA 0.096 nan 4.420 nan 0.000 0.269 93 P C -1.156 176.098 177.300 -0.077 0.000 1.215 93 P CA -0.525 62.534 63.100 -0.069 0.000 0.780 93 P CB 0.399 31.850 31.700 -0.415 0.000 0.898 94 L N 3.535 124.636 121.223 -0.203 0.000 2.341 94 L HA 0.575 4.915 4.340 0.000 0.000 0.278 94 L C -1.409 175.325 176.870 -0.227 0.000 1.005 94 L CA -0.353 54.330 54.840 -0.262 0.000 0.818 94 L CB 0.420 42.131 42.059 -0.579 0.000 1.259 94 L HN 0.120 nan 8.230 nan 0.000 0.418 95 F N 5.053 125.010 119.950 0.012 0.000 2.450 95 F HA 0.565 5.092 4.527 0.000 0.000 0.332 95 F C -0.231 175.615 175.800 0.076 0.000 1.093 95 F CA -0.484 57.568 58.000 0.087 0.000 1.003 95 F CB 1.668 40.738 39.000 0.117 0.000 1.151 95 F HN 0.345 nan 8.300 nan 0.000 0.474 96 L N 2.527 123.917 121.223 0.279 0.000 2.325 96 L HA 0.510 4.850 4.340 0.000 0.000 0.281 96 L C -0.341 176.627 176.870 0.163 0.000 1.004 96 L CA -0.273 54.676 54.840 0.183 0.000 0.823 96 L CB 1.298 43.465 42.059 0.180 0.000 1.236 96 L HN 0.627 nan 8.230 nan 0.000 0.415 97 S N 5.986 121.732 115.700 0.077 0.000 2.480 97 S HA 0.627 5.097 4.470 0.000 0.000 0.286 97 S C -0.400 174.202 174.600 0.002 0.000 1.180 97 S CA -0.745 57.481 58.200 0.044 0.000 1.075 97 S CB 0.595 63.800 63.200 0.009 0.000 0.996 97 S HN 0.543 nan 8.310 nan 0.000 0.487 98 I N 1.804 122.376 120.570 0.002 0.000 2.603 98 I HA 0.737 4.907 4.170 0.000 0.000 0.300 98 I C -0.339 175.761 176.117 -0.028 0.000 1.017 98 I CA -0.553 60.740 61.300 -0.012 0.000 1.098 98 I CB 2.299 40.273 38.000 -0.043 0.000 1.279 98 I HN 0.523 nan 8.210 nan 0.000 0.437 99 S N 4.065 119.752 115.700 -0.021 0.000 2.359 99 S HA 0.500 4.970 4.470 0.000 0.000 0.148 99 S C 0.133 174.733 174.600 0.000 0.000 1.610 99 S CA -0.343 57.850 58.200 -0.011 0.000 1.274 99 S CB -0.186 63.004 63.200 -0.017 0.000 1.380 99 S HN 1.125 nan 8.310 nan 0.000 0.380 100 G N 1.291 110.085 108.800 -0.010 0.000 2.630 100 G HA2 0.297 4.257 3.960 0.000 0.000 0.236 100 G HA3 0.297 4.257 3.960 0.000 0.000 0.236 100 G C 0.680 175.599 174.900 0.032 0.000 1.248 100 G CA -0.420 44.670 45.100 -0.017 0.000 0.844 100 G HN 0.671 nan 8.290 nan 0.000 0.588 101 L N 0.703 121.936 121.223 0.017 0.000 2.592 101 L HA 0.214 4.554 4.340 0.000 0.000 0.227 101 L C 1.100 178.004 176.870 0.057 0.000 1.127 101 L CA 0.303 55.166 54.840 0.038 0.000 0.884 101 L CB -0.704 41.365 42.059 0.018 0.000 1.065 101 L HN 0.618 nan 8.230 nan 0.000 0.457 102 S N -3.296 112.415 115.700 0.019 0.000 2.588 102 S HA 0.194 4.664 4.470 0.000 0.000 0.269 102 S C 0.152 174.561 174.600 -0.319 0.000 1.157 102 S CA -0.468 57.703 58.200 -0.047 0.000 0.824 102 S CB 1.988 65.148 63.200 -0.066 0.000 1.126 102 S HN -0.242 nan 8.310 nan 0.000 0.464 103 V N 1.202 120.739 119.914 -0.629 0.000 2.407 103 V HA -0.118 4.002 4.120 0.000 0.000 0.248 103 V C 2.179 178.014 176.094 -0.432 0.000 1.055 103 V CA 2.707 64.474 62.300 -0.888 0.000 1.049 103 V CB -1.075 30.249 31.823 -0.831 0.000 0.662 103 V HN 0.943 nan 8.190 nan 0.000 0.455 104 E N 0.099 120.136 120.200 -0.273 0.000 2.077 104 E HA -0.246 4.104 4.350 0.000 0.000 0.193 104 E C 2.166 178.660 176.600 -0.178 0.000 0.989 104 E CA 1.713 58.003 56.400 -0.184 0.000 0.800 104 E CB -0.259 29.367 29.700 -0.123 0.000 0.746 104 E HN 0.795 nan 8.360 nan 0.000 0.452 105 E N 0.345 120.442 120.200 -0.172 0.000 2.072 105 E HA -0.200 4.151 4.350 0.000 0.000 0.191 105 E C 1.635 178.110 176.600 -0.208 0.000 0.985 105 E CA 0.989 57.295 56.400 -0.157 0.000 0.801 105 E CB 0.064 29.699 29.700 -0.108 0.000 0.750 105 E HN 0.158 nan 8.360 nan 0.000 0.452 106 N N 0.312 118.873 118.700 -0.231 0.000 2.120 106 N HA -0.149 4.591 4.740 0.000 0.000 0.188 106 N C 1.950 177.292 175.510 -0.280 0.000 1.024 106 N CA 1.200 54.096 53.050 -0.256 0.000 0.852 106 N CB -0.346 37.993 38.487 -0.248 0.000 1.003 106 N HN 0.069 nan 8.380 nan 0.000 0.424 107 V N 1.826 121.587 119.914 -0.255 0.000 2.287 107 V HA -0.235 3.885 4.120 0.000 0.000 0.248 107 V C 2.467 178.449 176.094 -0.187 0.000 1.053 107 V CA 1.853 64.030 62.300 -0.206 0.000 1.027 107 V CB -0.991 30.730 31.823 -0.170 0.000 0.646 107 V HN 0.301 nan 8.190 nan 0.000 0.447 108 A N -0.666 122.038 122.820 -0.193 0.000 1.908 108 A HA -0.276 4.044 4.320 0.000 0.000 0.218 108 A C 2.247 179.660 177.584 -0.286 0.000 1.181 108 A CA 2.450 54.377 52.037 -0.184 0.000 0.627 108 A CB -0.478 18.425 19.000 -0.161 0.000 0.818 108 A HN 0.512 nan 8.150 nan 0.000 0.445 109 M N -0.319 119.005 119.600 -0.459 0.000 2.099 109 M HA -0.125 4.356 4.480 0.000 0.000 0.262 109 M C 2.255 178.263 176.300 -0.486 0.000 1.067 109 M CA 1.859 56.627 55.300 -0.886 0.000 1.124 109 M CB -0.541 31.441 32.600 -1.029 0.000 1.353 109 M HN 0.472 nan 8.290 nan 0.000 0.410 110 V N -1.413 118.318 119.914 -0.306 0.000 2.515 110 V HA -0.185 3.935 4.120 0.000 0.000 0.250 110 V C 2.056 178.198 176.094 0.080 0.000 1.058 110 V CA 1.488 63.694 62.300 -0.158 0.000 1.064 110 V CB -0.992 30.627 31.823 -0.339 0.000 0.675 110 V HN 0.395 nan 8.190 nan 0.000 0.461 111 R N 0.360 120.861 120.500 0.003 0.000 2.105 111 R HA -0.076 4.264 4.340 0.000 0.000 0.239 111 R C 2.578 178.934 176.300 0.094 0.000 1.135 111 R CA 2.050 58.179 56.100 0.048 0.000 0.967 111 R CB -0.336 29.964 30.300 0.001 0.000 0.861 111 R HN 0.519 nan 8.270 nan 0.000 0.442 112 R N -0.188 120.380 120.500 0.114 0.000 2.173 112 R HA 0.007 4.347 4.340 0.000 0.000 0.208 112 R C 2.058 178.544 176.300 0.310 0.000 1.035 112 R CA 0.283 56.515 56.100 0.220 0.000 1.004 112 R CB -0.099 30.395 30.300 0.323 0.000 0.917 112 R HN 0.072 nan 8.270 nan 0.000 0.462 113 L N 0.770 122.221 121.223 0.379 0.000 2.109 113 L HA 0.052 4.392 4.340 0.000 0.000 0.207 113 L C 2.144 179.219 176.870 0.342 0.000 1.086 113 L CA 1.545 56.626 54.840 0.402 0.000 0.760 113 L CB -0.554 41.748 42.059 0.405 0.000 0.910 113 L HN 0.094 nan 8.230 nan 0.000 0.437 114 A N 0.986 124.005 122.820 0.333 0.000 1.884 114 A HA -0.177 4.144 4.320 0.000 0.000 0.219 114 A C 0.028 177.634 177.584 0.037 0.000 1.197 114 A CA 2.277 54.380 52.037 0.109 0.000 0.637 114 A CB -2.305 16.691 19.000 -0.005 0.000 0.827 114 A HN 0.506 nan 8.150 nan 0.000 0.450 115 P HA -0.071 nan 4.420 nan 0.000 0.218 115 P C 1.540 178.855 177.300 0.026 0.000 1.149 115 P CA 1.382 64.497 63.100 0.025 0.000 0.817 115 P CB -0.229 31.490 31.700 0.030 0.000 0.785 116 V N 0.661 120.611 119.914 0.061 0.000 2.379 116 V HA -0.142 3.978 4.120 0.000 0.000 0.245 116 V C 2.809 178.930 176.094 0.046 0.000 1.044 116 V CA 1.917 64.247 62.300 0.049 0.000 1.036 116 V CB -1.678 30.186 31.823 0.068 0.000 0.664 116 V HN 0.085 nan 8.190 nan 0.000 0.453 117 A N -0.722 122.156 122.820 0.096 0.000 1.908 117 A HA -0.254 4.066 4.320 0.000 0.000 0.218 117 A C 2.212 179.804 177.584 0.013 0.000 1.181 117 A CA 1.663 53.757 52.037 0.094 0.000 0.627 117 A CB -0.459 18.652 19.000 0.184 0.000 0.818 117 A HN 0.525 nan 8.150 nan 0.000 0.445 118 Q N -0.880 118.909 119.800 -0.020 0.000 2.050 118 Q HA -0.224 4.117 4.340 0.000 0.000 0.202 118 Q C 2.079 178.046 176.000 -0.055 0.000 0.980 118 Q CA 1.972 57.749 55.803 -0.044 0.000 0.840 118 Q CB -0.257 28.451 28.738 -0.049 0.000 0.898 118 Q HN 0.814 nan 8.270 nan 0.000 0.424 119 E N 0.429 120.596 120.200 -0.056 0.000 2.076 119 E HA -0.101 4.250 4.350 0.000 0.000 0.190 119 E C 1.448 177.963 176.600 -0.142 0.000 0.979 119 E CA 1.179 57.531 56.400 -0.080 0.000 0.807 119 E CB 0.257 29.921 29.700 -0.060 0.000 0.761 119 E HN -0.003 nan 8.360 nan 0.000 0.454 120 K N -1.468 118.825 120.400 -0.179 0.000 2.348 120 K HA 0.270 4.590 4.320 0.000 0.000 0.194 120 K C 1.079 177.390 176.600 -0.481 0.000 1.052 120 K CA 0.726 56.768 56.287 -0.409 0.000 1.004 120 K CB 0.922 33.184 32.500 -0.396 0.000 0.873 120 K HN 0.262 nan 8.250 nan 0.000 0.523 121 G N 1.955 110.651 108.800 -0.173 0.000 2.143 121 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 121 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 121 G C 0.217 175.178 174.900 0.103 0.000 0.981 121 G CA 0.379 45.486 45.100 0.011 0.000 0.665 121 G HN 0.201 nan 8.290 nan 0.000 0.528 122 V N 0.714 120.679 119.914 0.085 0.000 2.694 122 V HA 0.453 4.574 4.120 0.000 0.000 0.306 122 V C 0.751 176.905 176.094 0.099 0.000 1.054 122 V CA 0.301 62.688 62.300 0.145 0.000 1.161 122 V CB 0.836 32.788 31.823 0.216 0.000 0.916 122 V HN 0.353 nan 8.190 nan 0.000 0.490 123 L N 6.937 128.148 121.223 -0.019 0.000 2.296 123 L HA 0.449 4.789 4.340 0.000 0.000 0.286 123 L C -0.342 176.730 176.870 0.336 0.000 1.023 123 L CA -0.731 54.168 54.840 0.099 0.000 0.812 123 L CB 1.589 43.498 42.059 -0.250 0.000 1.223 123 L HN 0.610 nan 8.230 nan 0.000 0.421 124 L N 3.865 125.329 121.223 0.402 0.000 2.360 124 L HA 0.229 4.569 4.340 0.000 0.000 0.276 124 L C 0.038 177.153 176.870 0.410 0.000 1.121 124 L CA 0.524 55.540 54.840 0.293 0.000 0.845 124 L CB 0.716 42.772 42.059 -0.005 0.000 1.143 124 L HN 0.602 nan 8.230 nan 0.000 0.452 125 E N 4.663 125.069 120.200 0.343 0.000 2.114 125 E HA 0.296 4.647 4.350 0.000 0.000 0.266 125 E C -1.456 175.192 176.600 0.081 0.000 0.896 125 E CA -0.905 55.645 56.400 0.251 0.000 0.750 125 E CB 1.223 31.121 29.700 0.329 0.000 1.121 125 E HN 0.648 nan 8.360 nan 0.000 0.413 126 L N 5.466 126.706 121.223 0.028 0.000 2.278 126 L HA 0.315 4.655 4.340 0.000 0.000 0.287 126 L C -0.623 176.232 176.870 -0.024 0.000 1.072 126 L CA -0.259 54.571 54.840 -0.016 0.000 0.819 126 L CB 0.762 42.817 42.059 -0.005 0.000 1.176 126 L HN 0.415 nan 8.230 nan 0.000 0.435 127 N N 5.479 124.162 118.700 -0.030 0.000 2.415 127 N HA 0.180 4.920 4.740 0.000 0.000 0.246 127 N C -0.274 175.194 175.510 -0.071 0.000 1.078 127 N CA -0.018 53.003 53.050 -0.048 0.000 0.942 127 N CB 0.413 38.876 38.487 -0.040 0.000 1.140 127 N HN 0.767 nan 8.380 nan 0.000 0.501 128 L N 2.165 123.320 121.223 -0.112 0.000 2.928 128 L HA 0.190 4.530 4.340 0.000 0.000 0.246 128 L C 0.583 177.313 176.870 -0.232 0.000 1.239 128 L CA -0.040 54.691 54.840 -0.183 0.000 1.035 128 L CB -0.102 41.848 42.059 -0.182 0.000 1.360 128 L HN 0.545 nan 8.230 nan 0.000 0.529 129 S N -3.114 112.466 115.700 -0.200 0.000 2.993 129 S HA 0.027 4.497 4.470 0.000 0.000 0.257 129 S C 0.234 174.720 174.600 -0.189 0.000 0.997 129 S CA -0.520 57.527 58.200 -0.255 0.000 1.191 129 S CB -0.413 62.632 63.200 -0.257 0.000 1.143 129 S HN 0.276 nan 8.310 nan 0.000 0.655 130 C N 5.567 124.789 119.300 -0.130 0.000 2.592 130 C HA 0.379 4.839 4.460 0.000 0.000 0.408 130 C C -1.328 173.613 174.990 -0.083 0.000 1.436 130 C CA -0.751 58.218 59.018 -0.081 0.000 1.595 130 C CB 0.333 28.042 27.740 -0.052 0.000 2.487 130 C HN 0.493 nan 8.230 nan 0.000 0.610 131 P HA 0.184 nan 4.420 nan 0.000 0.272 131 P C 0.095 177.400 177.300 0.009 0.000 1.408 131 P CA 0.498 63.581 63.100 -0.027 0.000 0.996 131 P CB 0.115 31.814 31.700 -0.002 0.000 1.481 132 N N -0.772 117.933 118.700 0.008 0.000 2.166 132 N HA 0.089 4.829 4.740 0.000 0.000 0.213 132 N C -0.031 175.492 175.510 0.020 0.000 1.222 132 N CA 0.125 53.191 53.050 0.027 0.000 0.900 132 N CB 1.135 39.645 38.487 0.037 0.000 1.055 132 N HN -0.039 nan 8.380 nan 0.000 0.515 133 V N 3.801 123.720 119.914 0.007 0.000 2.408 133 V HA 0.241 4.361 4.120 0.000 0.000 0.267 133 V C -2.076 174.020 176.094 0.003 0.000 1.047 133 V CA -1.418 60.886 62.300 0.007 0.000 0.937 133 V CB 0.971 32.796 31.823 0.004 0.000 0.999 133 V HN -0.063 nan 8.190 nan 0.000 0.472 134 P HA 0.184 nan 4.420 nan 0.000 0.264 134 P C 0.970 178.265 177.300 -0.007 0.000 1.193 134 P CA 1.225 64.323 63.100 -0.003 0.000 0.763 134 P CB 0.531 32.231 31.700 0.000 0.000 0.810 135 G N 1.846 110.637 108.800 -0.014 0.000 2.159 135 G HA2 -0.220 3.740 3.960 0.000 0.000 0.256 135 G HA3 -0.220 3.740 3.960 0.000 0.000 0.256 135 G C 0.050 174.944 174.900 -0.010 0.000 0.977 135 G CA -0.177 44.915 45.100 -0.014 0.000 0.652 135 G HN 0.527 nan 8.290 nan 0.000 0.531 136 K N 1.314 121.707 120.400 -0.011 0.000 2.592 136 K HA 0.344 4.664 4.320 0.000 0.000 0.212 136 K C -2.405 174.179 176.600 -0.027 0.000 1.013 136 K CA -1.416 54.863 56.287 -0.013 0.000 1.034 136 K CB 2.371 34.867 32.500 -0.007 0.000 1.292 136 K HN 0.259 nan 8.250 nan 0.000 0.521 137 P HA 0.069 nan 4.420 nan 0.000 0.269 137 P C -0.519 176.732 177.300 -0.082 0.000 1.215 137 P CA -0.368 62.714 63.100 -0.030 0.000 0.780 137 P CB 0.635 32.329 31.700 -0.010 0.000 0.898 138 Q N 0.472 120.197 119.800 -0.124 0.000 2.262 138 Q HA -0.009 4.331 4.340 0.000 0.000 0.298 138 Q C 1.370 177.200 176.000 -0.283 0.000 1.083 138 Q CA 0.188 55.819 55.803 -0.285 0.000 0.962 138 Q CB -0.198 28.168 28.738 -0.619 0.000 1.104 138 Q HN 0.149 nan 8.270 nan 0.000 0.376 139 V N 2.539 122.269 119.914 -0.307 0.000 2.282 139 V HA -0.342 3.779 4.120 0.000 0.000 0.249 139 V C 1.660 177.569 176.094 -0.308 0.000 1.057 139 V CA 2.368 64.439 62.300 -0.381 0.000 1.032 139 V CB -0.724 30.703 31.823 -0.661 0.000 0.645 139 V HN 0.956 nan 8.190 nan 0.000 0.447 140 A N -2.198 120.452 122.820 -0.283 0.000 2.252 140 A HA -0.013 4.307 4.320 0.000 0.000 0.207 140 A C 1.670 179.224 177.584 -0.048 0.000 1.194 140 A CA 0.345 52.314 52.037 -0.114 0.000 0.809 140 A CB -0.547 18.444 19.000 -0.016 0.000 0.814 140 A HN 0.579 nan 8.150 nan 0.000 0.482 141 Y N -0.248 119.906 120.300 -0.243 0.000 2.490 141 Y HA 0.128 4.679 4.550 0.000 0.000 0.281 141 Y C 0.374 175.945 175.900 -0.548 0.000 1.174 141 Y CA -0.620 57.264 58.100 -0.361 0.000 1.295 141 Y CB 0.128 38.456 38.460 -0.220 0.000 1.062 141 Y HN 0.327 nan 8.280 nan 0.000 0.522 142 D N -0.666 119.555 120.400 -0.299 0.000 2.454 142 D HA 0.122 4.763 4.640 0.000 0.000 0.247 142 D C 0.296 176.480 176.300 -0.193 0.000 1.129 142 D CA -0.446 53.399 54.000 -0.259 0.000 0.877 142 D CB 0.174 40.904 40.800 -0.117 0.000 1.082 142 D HN -0.107 nan 8.370 nan 0.000 0.537 143 F N 1.770 121.747 119.950 0.045 0.000 2.293 143 F HA -0.035 4.492 4.527 0.000 0.000 0.300 143 F C 2.246 178.084 175.800 0.063 0.000 1.086 143 F CA 0.524 58.557 58.000 0.055 0.000 1.375 143 F CB -0.272 38.754 39.000 0.043 0.000 1.045 143 F HN 0.383 nan 8.300 nan 0.000 0.516 144 E N 0.760 121.081 120.200 0.201 0.000 2.072 144 E HA -0.107 4.243 4.350 0.000 0.000 0.191 144 E C 2.255 178.936 176.600 0.134 0.000 0.985 144 E CA 1.319 57.811 56.400 0.154 0.000 0.801 144 E CB -0.511 29.257 29.700 0.114 0.000 0.750 144 E HN 0.184 nan 8.360 nan 0.000 0.452 145 A N 0.931 123.802 122.820 0.086 0.000 1.902 145 A HA -0.183 4.138 4.320 0.000 0.000 0.217 145 A C 2.383 180.002 177.584 0.057 0.000 1.181 145 A CA 1.937 54.021 52.037 0.079 0.000 0.623 145 A CB -0.733 18.252 19.000 -0.026 0.000 0.818 145 A HN 0.472 nan 8.150 nan 0.000 0.443 146 M N -0.764 118.840 119.600 0.007 0.000 2.082 146 M HA -0.237 4.243 4.480 0.000 0.000 0.258 146 M C 2.375 178.738 176.300 0.105 0.000 1.069 146 M CA 2.364 57.676 55.300 0.021 0.000 1.102 146 M CB -0.242 32.440 32.600 0.137 0.000 1.336 146 M HN 0.499 nan 8.290 nan 0.000 0.404 147 R N -0.730 119.882 120.500 0.187 0.000 2.083 147 R HA -0.149 4.191 4.340 0.000 0.000 0.237 147 R C 1.838 178.256 176.300 0.197 0.000 1.137 147 R CA 2.379 58.632 56.100 0.254 0.000 0.951 147 R CB -0.546 29.929 30.300 0.292 0.000 0.851 147 R HN 0.424 nan 8.270 nan 0.000 0.434 148 T N 0.225 114.893 114.554 0.190 0.000 2.684 148 T HA -0.177 4.174 4.350 0.000 0.000 0.267 148 T C 1.471 176.252 174.700 0.135 0.000 1.036 148 T CA 1.668 63.866 62.100 0.164 0.000 1.148 148 T CB -0.449 68.519 68.868 0.167 0.000 0.863 148 T HN 0.277 nan 8.240 nan 0.000 0.436 149 Y N 1.283 121.552 120.300 -0.052 0.000 2.128 149 Y HA -0.014 4.536 4.550 0.000 0.000 0.284 149 Y C 2.259 178.057 175.900 -0.171 0.000 1.154 149 Y CA 0.601 58.642 58.100 -0.099 0.000 1.149 149 Y CB -0.709 37.696 38.460 -0.091 0.000 0.976 149 Y HN 0.158 nan 8.280 nan 0.000 0.505 150 L N -0.731 120.425 121.223 -0.113 0.000 2.093 150 L HA -0.240 4.100 4.340 0.000 0.000 0.208 150 L C 2.366 178.943 176.870 -0.489 0.000 1.085 150 L CA 1.242 55.797 54.840 -0.476 0.000 0.755 150 L CB -0.596 40.785 42.059 -1.131 0.000 0.904 150 L HN 0.262 nan 8.230 nan 0.000 0.435 151 Q N -0.585 119.088 119.800 -0.211 0.000 2.050 151 Q HA -0.226 4.115 4.340 0.000 0.000 0.202 151 Q C 2.364 178.406 176.000 0.070 0.000 0.980 151 Q CA 1.338 57.240 55.803 0.165 0.000 0.840 151 Q CB -0.049 28.844 28.738 0.258 0.000 0.898 151 Q HN 0.447 nan 8.270 nan 0.000 0.424 152 Q N -0.194 119.602 119.800 -0.007 0.000 2.079 152 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 152 Q C 2.275 178.223 176.000 -0.085 0.000 0.974 152 Q CA 1.020 56.794 55.803 -0.048 0.000 0.840 152 Q CB -0.203 28.473 28.738 -0.103 0.000 0.898 152 Q HN 0.251 nan 8.270 nan 0.000 0.430 153 V N 0.736 120.563 119.914 -0.146 0.000 2.358 153 V HA -0.206 3.914 4.120 0.000 0.000 0.246 153 V C 2.339 178.336 176.094 -0.161 0.000 1.047 153 V CA 1.723 63.873 62.300 -0.249 0.000 1.035 153 V CB -0.575 30.983 31.823 -0.443 0.000 0.658 153 V HN 0.269 nan 8.190 nan 0.000 0.452 154 S N 0.080 115.778 115.700 -0.002 0.000 2.359 154 S HA -0.210 4.261 4.470 0.000 0.000 0.224 154 S C 1.883 176.573 174.600 0.150 0.000 1.035 154 S CA 1.872 60.198 58.200 0.210 0.000 1.018 154 S CB -0.432 62.976 63.200 0.346 0.000 0.876 154 S HN 0.427 nan 8.310 nan 0.000 0.448 155 L N 1.569 122.852 121.223 0.100 0.000 2.027 155 L HA 0.043 4.383 4.340 0.000 0.000 0.206 155 L C 2.310 179.209 176.870 0.049 0.000 1.074 155 L CA 1.921 56.806 54.840 0.075 0.000 0.745 155 L CB -0.955 41.139 42.059 0.058 0.000 0.898 155 L HN 0.255 nan 8.230 nan 0.000 0.433 156 A N -2.231 120.605 122.820 0.027 0.000 1.970 156 A HA -0.179 4.141 4.320 0.000 0.000 0.216 156 A C 2.135 179.766 177.584 0.079 0.000 1.170 156 A CA 1.408 53.458 52.037 0.022 0.000 0.645 156 A CB -0.750 18.235 19.000 -0.025 0.000 0.816 156 A HN 0.566 nan 8.150 nan 0.000 0.447 157 Y N -0.426 119.823 120.300 -0.085 0.000 2.266 157 Y HA 0.303 4.853 4.550 0.000 0.000 0.294 157 Y C 1.868 177.767 175.900 -0.001 0.000 1.127 157 Y CA 0.937 58.992 58.100 -0.076 0.000 1.140 157 Y CB -0.305 38.040 38.460 -0.191 0.000 1.071 157 Y HN 0.475 nan 8.280 nan 0.000 0.525 158 G N 0.735 109.564 108.800 0.049 0.000 2.155 158 G HA2 -0.276 3.685 3.960 0.000 0.000 0.257 158 G HA3 -0.276 3.685 3.960 0.000 0.000 0.257 158 G C -0.184 174.678 174.900 -0.064 0.000 0.983 158 G CA 0.669 45.770 45.100 0.001 0.000 0.676 158 G HN 0.379 nan 8.290 nan 0.000 0.528 159 L N -0.479 120.651 121.223 -0.157 0.000 2.309 159 L HA 0.568 4.908 4.340 0.000 0.000 0.261 159 L C -2.267 174.741 176.870 0.228 0.000 1.021 159 L CA -2.805 51.947 54.840 -0.147 0.000 0.823 159 L CB 2.121 43.838 42.059 -0.570 0.000 1.366 159 L HN -0.213 nan 8.230 nan 0.000 0.423 160 P HA 0.123 nan 4.420 nan 0.000 0.266 160 P C -1.281 176.328 177.300 0.514 0.000 1.195 160 P CA 0.305 63.580 63.100 0.292 0.000 0.768 160 P CB 0.229 32.059 31.700 0.216 0.000 0.838 161 F N -0.127 119.928 119.950 0.175 0.000 2.745 161 F HA 0.868 5.395 4.527 0.000 0.000 0.316 161 F C -0.370 175.215 175.800 -0.359 0.000 1.155 161 F CA -1.054 56.988 58.000 0.070 0.000 0.937 161 F CB 0.866 39.895 39.000 0.048 0.000 1.361 161 F HN 0.392 nan 8.300 nan 0.000 0.472 162 G N -0.038 108.299 108.800 -0.772 0.000 2.714 162 G HA2 0.662 4.623 3.960 0.000 0.000 0.292 162 G HA3 0.662 4.623 3.960 0.000 0.000 0.292 162 G C -2.270 172.177 174.900 -0.755 0.000 1.308 162 G CA -1.242 42.770 45.100 -1.814 0.000 0.964 162 G HN 0.735 nan 8.290 nan 0.000 0.484 163 V N 0.369 119.902 119.914 -0.636 0.000 2.577 163 V HA 0.416 4.536 4.120 0.000 0.000 0.303 163 V C -0.423 175.547 176.094 -0.206 0.000 1.042 163 V CA -1.028 61.110 62.300 -0.269 0.000 0.872 163 V CB 1.719 33.417 31.823 -0.209 0.000 0.998 163 V HN 0.735 nan 8.190 nan 0.000 0.423 164 K N 5.608 125.938 120.400 -0.116 0.000 2.285 164 K HA 0.498 4.819 4.320 0.000 0.000 0.286 164 K C -0.422 176.103 176.600 -0.126 0.000 1.072 164 K CA -0.025 56.208 56.287 -0.089 0.000 0.913 164 K CB 0.407 32.879 32.500 -0.047 0.000 1.067 164 K HN 0.492 nan 8.250 nan 0.000 0.479 165 M N 6.311 125.820 119.600 -0.152 0.000 2.423 165 M HA 0.415 4.895 4.480 0.000 0.000 0.335 165 M C -2.202 173.980 176.300 -0.198 0.000 1.177 165 M CA -2.702 52.491 55.300 -0.178 0.000 1.038 165 M CB 1.188 33.637 32.600 -0.251 0.000 1.641 165 M HN 0.483 nan 8.290 nan 0.000 0.455 166 P HA 0.341 nan 4.420 nan 0.000 0.279 166 P C -2.770 174.319 177.300 -0.351 0.000 1.252 166 P CA -1.488 61.379 63.100 -0.389 0.000 0.811 166 P CB -0.361 30.860 31.700 -0.797 0.000 1.035 167 P HA 0.150 nan 4.420 nan 0.000 0.271 167 P C -1.028 176.064 177.300 -0.346 0.000 1.216 167 P CA 0.445 63.439 63.100 -0.177 0.000 0.771 167 P CB 0.186 31.823 31.700 -0.105 0.000 0.864 168 Y N 1.067 121.334 120.300 -0.055 0.000 2.567 168 Y HA 0.464 5.014 4.550 0.000 0.000 0.333 168 Y C 0.901 176.383 175.900 -0.696 0.000 1.106 168 Y CA -0.500 57.525 58.100 -0.126 0.000 1.157 168 Y CB 1.191 39.748 38.460 0.163 0.000 1.277 168 Y HN 0.219 nan 8.280 nan 0.000 0.490 169 F N -0.652 119.338 119.950 0.067 0.000 2.880 169 F HA 0.231 4.758 4.527 0.000 0.000 0.328 169 F C -0.482 175.182 175.800 -0.226 0.000 1.146 169 F CA -0.370 57.603 58.000 -0.045 0.000 1.135 169 F CB 0.937 39.948 39.000 0.018 0.000 1.151 169 F HN 0.311 nan 8.300 nan 0.000 0.523 170 D N 0.585 120.763 120.400 -0.369 0.000 2.855 170 D HA 0.283 4.923 4.640 0.000 0.000 0.241 170 D C 0.985 176.902 176.300 -0.639 0.000 1.277 170 D CA -0.268 53.465 54.000 -0.446 0.000 0.918 170 D CB 1.450 41.853 40.800 -0.662 0.000 1.462 170 D HN -0.147 nan 8.370 nan 0.000 0.559 171 I N 2.629 122.967 120.570 -0.387 0.000 2.264 171 I HA -0.223 3.947 4.170 0.000 0.000 0.248 171 I C 2.320 178.331 176.117 -0.176 0.000 1.111 171 I CA 1.268 62.448 61.300 -0.200 0.000 1.382 171 I CB -1.498 36.484 38.000 -0.030 0.000 1.060 171 I HN 0.528 nan 8.210 nan 0.000 0.418 172 A N 0.063 122.757 122.820 -0.209 0.000 1.978 172 A HA -0.228 4.092 4.320 0.000 0.000 0.220 172 A C 2.162 179.701 177.584 -0.075 0.000 1.170 172 A CA 1.609 53.566 52.037 -0.134 0.000 0.636 172 A CB -1.100 17.829 19.000 -0.118 0.000 0.810 172 A HN 0.562 nan 8.150 nan 0.000 0.448 173 H N -2.450 116.508 119.070 -0.187 0.000 2.363 173 H HA -0.046 4.510 4.556 0.000 0.000 0.301 173 H C 1.840 176.928 175.328 -0.400 0.000 1.074 173 H CA 0.964 56.887 56.048 -0.208 0.000 1.354 173 H CB -0.138 29.611 29.762 -0.023 0.000 1.397 173 H HN 0.504 nan 8.280 nan 0.000 0.516 174 F N 1.640 121.462 119.950 -0.213 0.000 2.095 174 F HA -0.217 4.310 4.527 0.000 0.000 0.298 174 F C 2.099 177.631 175.800 -0.448 0.000 1.104 174 F CA 1.033 58.777 58.000 -0.426 0.000 1.232 174 F CB -0.686 38.103 39.000 -0.351 0.000 0.987 174 F HN 0.147 nan 8.300 nan 0.000 0.475 175 D N -0.497 119.840 120.400 -0.105 0.000 2.097 175 D HA -0.134 4.507 4.640 0.000 0.000 0.195 175 D C 2.316 178.483 176.300 -0.221 0.000 0.989 175 D CA 2.050 55.960 54.000 -0.150 0.000 0.827 175 D CB -0.814 39.922 40.800 -0.107 0.000 0.966 175 D HN 0.201 nan 8.370 nan 0.000 0.456 176 T N 0.677 115.037 114.554 -0.325 0.000 2.737 176 T HA -0.067 4.283 4.350 0.000 0.000 0.265 176 T C 2.018 176.386 174.700 -0.553 0.000 1.038 176 T CA 1.489 63.281 62.100 -0.514 0.000 1.144 176 T CB -0.325 68.035 68.868 -0.847 0.000 0.866 176 T HN 0.185 nan 8.240 nan 0.000 0.434 177 A N 1.546 124.031 122.820 -0.559 0.000 1.877 177 A HA 0.131 4.451 4.320 0.000 0.000 0.216 177 A C 2.637 180.302 177.584 0.135 0.000 1.186 177 A CA 1.900 53.863 52.037 -0.123 0.000 0.620 177 A CB -1.137 17.921 19.000 0.097 0.000 0.822 177 A HN 0.505 nan 8.150 nan 0.000 0.443 178 A N -0.284 122.574 122.820 0.063 0.000 1.930 178 A HA 0.204 4.524 4.320 0.000 0.000 0.217 178 A C 2.487 180.091 177.584 0.033 0.000 1.175 178 A CA 1.950 54.051 52.037 0.107 0.000 0.627 178 A CB -0.957 17.952 19.000 -0.152 0.000 0.815 178 A HN 1.045 nan 8.150 nan 0.000 0.443 179 A N -0.430 122.358 122.820 -0.053 0.000 1.902 179 A HA -0.020 4.301 4.320 0.000 0.000 0.217 179 A C 2.226 179.803 177.584 -0.012 0.000 1.181 179 A CA 1.817 53.822 52.037 -0.055 0.000 0.623 179 A CB -0.961 17.982 19.000 -0.096 0.000 0.818 179 A HN 0.383 nan 8.150 nan 0.000 0.443 180 V N 0.129 120.055 119.914 0.020 0.000 2.287 180 V HA -0.285 3.835 4.120 0.000 0.000 0.248 180 V C 2.578 178.829 176.094 0.262 0.000 1.053 180 V CA 2.059 64.444 62.300 0.141 0.000 1.027 180 V CB -0.833 31.104 31.823 0.189 0.000 0.646 180 V HN 0.579 nan 8.190 nan 0.000 0.447 181 L N 0.292 121.651 121.223 0.226 0.000 2.042 181 L HA -0.199 4.141 4.340 0.000 0.000 0.210 181 L C 2.307 179.282 176.870 0.176 0.000 1.076 181 L CA 1.523 56.504 54.840 0.234 0.000 0.749 181 L CB -0.726 41.428 42.059 0.159 0.000 0.893 181 L HN 0.389 nan 8.230 nan 0.000 0.432 182 N N 0.056 118.801 118.700 0.075 0.000 2.520 182 N HA -0.146 4.595 4.740 0.000 0.000 0.185 182 N C 1.454 176.917 175.510 -0.077 0.000 1.068 182 N CA 0.758 53.808 53.050 -0.000 0.000 0.911 182 N CB -0.077 38.396 38.487 -0.023 0.000 0.961 182 N HN 0.474 nan 8.380 nan 0.000 0.446 183 E N -0.772 119.329 120.200 -0.165 0.000 2.418 183 E HA -0.023 4.327 4.350 0.000 0.000 0.197 183 E C -0.501 175.685 176.600 -0.691 0.000 1.026 183 E CA 0.463 56.574 56.400 -0.481 0.000 0.862 183 E CB 0.065 29.320 29.700 -0.742 0.000 0.799 183 E HN 0.233 nan 8.360 nan 0.000 0.518 184 F N 0.833 120.778 119.950 -0.008 0.000 2.434 184 F HA 0.233 4.760 4.527 0.000 0.000 0.367 184 F C -1.659 174.110 175.800 -0.051 0.000 1.093 184 F CA -2.599 55.395 58.000 -0.009 0.000 1.085 184 F CB 1.483 40.484 39.000 0.002 0.000 1.322 184 F HN -0.132 nan 8.300 nan 0.000 0.452 185 P HA -0.113 nan 4.420 nan 0.000 0.223 185 P C 1.441 178.757 177.300 0.026 0.000 1.151 185 P CA 1.180 64.300 63.100 0.033 0.000 0.787 185 P CB 0.501 32.216 31.700 0.026 0.000 0.788 186 L N -0.816 120.445 121.223 0.063 0.000 2.376 186 L HA -0.002 4.338 4.340 0.000 0.000 0.219 186 L C 0.902 177.592 176.870 -0.299 0.000 1.133 186 L CA 0.286 55.142 54.840 0.026 0.000 0.816 186 L CB -0.450 41.764 42.059 0.258 0.000 0.933 186 L HN -0.240 nan 8.230 nan 0.000 0.449 187 V N 1.829 121.482 119.914 -0.436 0.000 2.381 187 V HA -0.001 4.120 4.120 0.000 0.000 0.257 187 V C 1.046 176.940 176.094 -0.333 0.000 1.057 187 V CA 0.229 62.130 62.300 -0.665 0.000 1.013 187 V CB 0.462 31.979 31.823 -0.510 0.000 1.069 187 V HN 0.257 nan 8.190 nan 0.000 0.484 188 K N 4.357 124.585 120.400 -0.286 0.000 2.334 188 K HA 0.229 4.549 4.320 0.000 0.000 0.195 188 K C 0.131 176.739 176.600 0.015 0.000 1.045 188 K CA 0.581 56.838 56.287 -0.051 0.000 1.004 188 K CB 0.428 32.989 32.500 0.102 0.000 0.837 188 K HN 0.671 nan 8.250 nan 0.000 0.510 189 F N -1.685 118.110 119.950 -0.257 0.000 2.613 189 F HA 0.628 5.155 4.527 0.000 0.000 0.310 189 F C -0.900 174.664 175.800 -0.393 0.000 1.085 189 F CA -1.529 56.220 58.000 -0.418 0.000 0.945 189 F CB 1.289 39.770 39.000 -0.865 0.000 1.298 189 F HN -0.372 nan 8.300 nan 0.000 0.455 190 V N 1.607 121.393 119.914 -0.215 0.000 2.443 190 V HA 0.449 4.569 4.120 0.000 0.000 0.293 190 V C -0.607 175.415 176.094 -0.119 0.000 1.021 190 V CA -0.574 61.590 62.300 -0.226 0.000 0.848 190 V CB 1.556 33.271 31.823 -0.180 0.000 0.998 190 V HN 0.940 nan 8.190 nan 0.000 0.424 191 T N 4.108 118.607 114.554 -0.091 0.000 2.733 191 T HA 0.351 4.701 4.350 0.000 0.000 0.294 191 T C -0.247 174.429 174.700 -0.040 0.000 0.956 191 T CA -0.158 61.956 62.100 0.025 0.000 0.987 191 T CB 0.382 69.310 68.868 0.101 0.000 0.920 191 T HN 0.720 nan 8.240 nan 0.000 0.470 192 C N 4.681 123.984 119.300 0.005 0.000 2.301 192 C HA 0.804 5.264 4.460 0.000 0.000 0.323 192 C C 0.328 175.372 174.990 0.090 0.000 1.265 192 C CA -0.937 58.084 59.018 0.005 0.000 1.503 192 C CB -0.594 27.159 27.740 0.023 0.000 2.195 192 C HN 0.830 nan 8.230 nan 0.000 0.477 193 V N 1.674 121.635 119.914 0.080 0.000 3.078 193 V HA 0.666 4.786 4.120 0.000 0.000 0.311 193 V C -0.432 175.675 176.094 0.021 0.000 1.138 193 V CA -0.634 61.684 62.300 0.030 0.000 1.007 193 V CB 1.632 33.486 31.823 0.052 0.000 1.045 193 V HN 0.736 nan 8.190 nan 0.000 0.432 194 N N 1.315 120.004 118.700 -0.020 0.000 2.288 194 N HA 0.207 4.948 4.740 0.000 0.000 0.237 194 N C 0.482 176.008 175.510 0.028 0.000 1.311 194 N CA 0.616 53.658 53.050 -0.014 0.000 0.909 194 N CB 1.286 39.733 38.487 -0.066 0.000 1.167 194 N HN 1.175 nan 8.380 nan 0.000 0.476 195 S N -0.635 115.090 115.700 0.041 0.000 2.573 195 S HA 0.077 4.548 4.470 0.000 0.000 0.277 195 S C 0.250 174.910 174.600 0.101 0.000 1.346 195 S CA -0.793 57.456 58.200 0.082 0.000 1.034 195 S CB 0.382 63.632 63.200 0.083 0.000 0.879 195 S HN 0.267 nan 8.310 nan 0.000 0.528 196 V N 3.096 123.097 119.914 0.145 0.000 2.397 196 V HA 0.388 4.508 4.120 0.000 0.000 0.262 196 V C 1.387 177.567 176.094 0.144 0.000 1.047 196 V CA 0.069 62.489 62.300 0.201 0.000 1.003 196 V CB -0.286 31.681 31.823 0.240 0.000 1.037 196 V HN 1.069 nan 8.190 nan 0.000 0.480 197 G N 4.037 112.935 108.800 0.164 0.000 2.491 197 G HA2 0.187 4.147 3.960 0.000 0.000 0.242 197 G HA3 0.187 4.147 3.960 0.000 0.000 0.242 197 G C 0.477 175.447 174.900 0.118 0.000 1.266 197 G CA -0.241 44.935 45.100 0.127 0.000 0.844 197 G HN 0.876 nan 8.290 nan 0.000 0.571 198 N N -0.385 118.391 118.700 0.126 0.000 2.740 198 N HA -0.146 4.595 4.740 0.000 0.000 0.248 198 N C 0.871 176.474 175.510 0.154 0.000 1.062 198 N CA 1.050 54.227 53.050 0.210 0.000 0.704 198 N CB -1.093 37.532 38.487 0.229 0.000 0.968 198 N HN 0.940 nan 8.380 nan 0.000 0.547 199 G N -0.259 108.546 108.800 0.008 0.000 2.616 199 G HA2 0.549 4.509 3.960 0.000 0.000 0.268 199 G HA3 0.549 4.509 3.960 0.000 0.000 0.268 199 G C -0.194 174.531 174.900 -0.291 0.000 1.213 199 G CA -0.389 44.629 45.100 -0.136 0.000 0.926 199 G HN 0.225 nan 8.290 nan 0.000 0.523 200 L N 0.464 121.455 121.223 -0.386 0.000 2.491 200 L HA 0.506 4.847 4.340 0.000 0.000 0.267 200 L C -0.704 175.956 176.870 -0.350 0.000 0.971 200 L CA -0.495 54.048 54.840 -0.493 0.000 0.857 200 L CB 2.019 43.613 42.059 -0.775 0.000 1.226 200 L HN 0.296 nan 8.230 nan 0.000 0.408 201 V N 6.252 125.994 119.914 -0.288 0.000 2.439 201 V HA 0.536 4.657 4.120 0.000 0.000 0.282 201 V C 0.111 176.072 176.094 -0.222 0.000 1.039 201 V CA -0.282 61.846 62.300 -0.286 0.000 0.913 201 V CB 1.577 33.205 31.823 -0.325 0.000 0.983 201 V HN 0.591 nan 8.190 nan 0.000 0.460 202 I N 3.218 123.661 120.570 -0.212 0.000 2.465 202 I HA 0.370 4.540 4.170 0.000 0.000 0.291 202 I C -0.655 175.387 176.117 -0.126 0.000 1.014 202 I CA -0.588 60.628 61.300 -0.141 0.000 1.093 202 I CB 2.158 40.085 38.000 -0.122 0.000 1.267 202 I HN 0.553 nan 8.210 nan 0.000 0.431 203 D N 4.175 124.534 120.400 -0.069 0.000 2.295 203 D HA 0.404 5.044 4.640 0.000 0.000 0.248 203 D C 0.879 177.161 176.300 -0.031 0.000 1.154 203 D CA -0.078 53.901 54.000 -0.036 0.000 0.857 203 D CB 1.837 42.646 40.800 0.016 0.000 1.117 203 D HN 0.627 nan 8.370 nan 0.000 0.468 204 A N 4.258 127.058 122.820 -0.032 0.000 1.902 204 A HA -0.178 4.142 4.320 0.000 0.000 0.217 204 A C 1.950 179.526 177.584 -0.012 0.000 1.181 204 A CA 1.001 53.023 52.037 -0.026 0.000 0.623 204 A CB -0.490 18.494 19.000 -0.026 0.000 0.818 204 A HN 0.700 nan 8.150 nan 0.000 0.443 205 E N 0.737 120.935 120.200 -0.003 0.000 2.031 205 E HA -0.154 4.196 4.350 0.000 0.000 0.193 205 E C 2.282 178.883 176.600 0.003 0.000 0.994 205 E CA 1.868 58.269 56.400 0.002 0.000 0.800 205 E CB -0.268 29.438 29.700 0.010 0.000 0.752 205 E HN 0.643 nan 8.360 nan 0.000 0.447 206 S N -0.274 115.429 115.700 0.005 0.000 2.527 206 S HA 0.003 4.473 4.470 0.000 0.000 0.222 206 S C 0.446 175.047 174.600 0.000 0.000 0.985 206 S CA 0.673 58.876 58.200 0.006 0.000 0.921 206 S CB -0.151 63.057 63.200 0.012 0.000 0.772 206 S HN 0.347 nan 8.310 nan 0.000 0.529 207 E N 0.245 120.441 120.200 -0.006 0.000 2.637 207 E HA -0.166 4.185 4.350 0.000 0.000 0.265 207 E C -0.289 176.304 176.600 -0.012 0.000 1.073 207 E CA 0.701 57.093 56.400 -0.012 0.000 0.778 207 E CB -2.030 27.665 29.700 -0.009 0.000 1.362 207 E HN 0.493 nan 8.360 nan 0.000 0.413 208 S N -0.011 115.682 115.700 -0.011 0.000 2.542 208 S HA 0.576 5.046 4.470 0.000 0.000 0.293 208 S C 0.184 174.773 174.600 -0.018 0.000 1.089 208 S CA -0.382 57.814 58.200 -0.007 0.000 0.961 208 S CB 1.677 64.880 63.200 0.006 0.000 1.062 208 S HN 0.531 nan 8.310 nan 0.000 0.483 209 V N 3.341 123.241 119.914 -0.022 0.000 3.178 209 V HA 0.287 4.407 4.120 0.000 0.000 0.306 209 V C 1.307 177.401 176.094 -0.000 0.000 1.107 209 V CA 0.620 62.898 62.300 -0.035 0.000 1.195 209 V CB 0.557 32.358 31.823 -0.037 0.000 0.993 209 V HN 1.081 nan 8.190 nan 0.000 0.493 210 V N 1.464 121.385 119.914 0.012 0.000 3.644 210 V HA 0.403 4.523 4.120 0.000 0.000 0.267 210 V C 0.718 176.847 176.094 0.057 0.000 1.277 210 V CA 0.801 63.141 62.300 0.066 0.000 1.096 210 V CB -0.906 31.020 31.823 0.172 0.000 0.828 210 V HN 0.919 nan 8.190 nan 0.000 0.446 211 I N -2.520 118.073 120.570 0.039 0.000 2.740 211 I HA 0.570 4.741 4.170 0.000 0.000 0.303 211 I C 0.979 177.123 176.117 0.046 0.000 1.044 211 I CA -0.908 60.418 61.300 0.044 0.000 1.064 211 I CB 2.217 40.246 38.000 0.048 0.000 1.249 211 I HN -0.064 nan 8.210 nan 0.000 0.433 212 K N 2.546 122.975 120.400 0.049 0.000 2.098 212 K HA 0.264 4.584 4.320 0.000 0.000 0.203 212 K C -1.542 175.091 176.600 0.056 0.000 1.051 212 K CA 0.267 56.582 56.287 0.047 0.000 0.957 212 K CB -0.813 31.711 32.500 0.040 0.000 0.738 212 K HN 0.544 nan 8.250 nan 0.000 0.447 213 P HA 0.023 nan 4.420 nan 0.000 0.269 213 P C -1.134 176.218 177.300 0.087 0.000 1.215 213 P CA 0.411 63.549 63.100 0.063 0.000 0.780 213 P CB 0.560 32.296 31.700 0.060 0.000 0.898 214 K N 1.503 121.947 120.400 0.074 0.000 3.077 214 K HA -0.274 4.046 4.320 0.000 0.000 0.264 214 K C -0.097 176.608 176.600 0.175 0.000 1.008 214 K CA 0.640 56.977 56.287 0.084 0.000 0.740 214 K CB -1.788 30.764 32.500 0.087 0.000 1.273 214 K HN 0.540 nan 8.250 nan 0.000 0.477 215 Q N -2.784 117.104 119.800 0.146 0.000 2.480 215 Q HA -0.307 4.033 4.340 0.000 0.000 0.265 215 Q C 0.826 176.977 176.000 0.253 0.000 1.072 215 Q CA 0.990 56.906 55.803 0.190 0.000 1.018 215 Q CB -1.694 27.159 28.738 0.191 0.000 1.433 215 Q HN 0.956 nan 8.270 nan 0.000 0.513 216 G N -1.580 107.327 108.800 0.178 0.000 2.194 216 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 216 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 216 G C -0.186 174.715 174.900 0.002 0.000 0.987 216 G CA -0.093 45.040 45.100 0.055 0.000 0.635 216 G HN 0.265 nan 8.290 nan 0.000 0.520 217 F N 1.794 121.740 119.950 -0.007 0.000 2.445 217 F HA 0.588 5.116 4.527 0.000 0.000 0.359 217 F C 1.076 176.876 175.800 -0.000 0.000 1.101 217 F CA 0.588 58.581 58.000 -0.011 0.000 1.177 217 F CB 1.595 40.588 39.000 -0.011 0.000 1.110 217 F HN 0.338 nan 8.300 nan 0.000 0.522 218 G N 1.293 110.156 108.800 0.104 0.000 2.684 218 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 218 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 218 G C -0.825 174.112 174.900 0.062 0.000 1.425 218 G CA -0.780 44.369 45.100 0.082 0.000 0.822 218 G HN 0.827 nan 8.290 nan 0.000 0.482 219 G N -0.719 108.124 108.800 0.071 0.000 2.432 219 G HA2 0.501 4.461 3.960 0.000 0.000 0.257 219 G HA3 0.501 4.461 3.960 0.000 0.000 0.257 219 G C -0.078 174.866 174.900 0.073 0.000 1.238 219 G CA -0.346 44.798 45.100 0.073 0.000 0.838 219 G HN 0.574 nan 8.290 nan 0.000 0.547 220 L N 1.714 122.980 121.223 0.072 0.000 2.307 220 L HA 0.707 5.047 4.340 0.000 0.000 0.282 220 L C 0.873 177.840 176.870 0.161 0.000 1.051 220 L CA -0.569 54.323 54.840 0.088 0.000 0.804 220 L CB 1.721 43.785 42.059 0.009 0.000 1.197 220 L HN 0.656 nan 8.230 nan 0.000 0.431 221 G N 0.224 109.154 108.800 0.216 0.000 2.730 221 G HA2 0.736 4.697 3.960 0.000 0.000 0.289 221 G HA3 0.736 4.697 3.960 0.000 0.000 0.289 221 G C -0.330 174.750 174.900 0.300 0.000 1.341 221 G CA -0.184 45.052 45.100 0.226 0.000 0.932 221 G HN 0.960 nan 8.290 nan 0.000 0.481 222 G N -0.173 108.786 108.800 0.265 0.000 2.484 222 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 222 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 222 G C 1.013 176.146 174.900 0.388 0.000 1.250 222 G CA 0.377 45.702 45.100 0.374 0.000 0.926 222 G HN 0.759 nan 8.290 nan 0.000 0.581 223 K N -0.473 120.092 120.400 0.274 0.000 2.152 223 K HA -0.097 4.224 4.320 0.000 0.000 0.206 223 K C 2.149 178.777 176.600 0.046 0.000 1.048 223 K CA 2.185 58.490 56.287 0.030 0.000 0.933 223 K CB -0.343 32.000 32.500 -0.261 0.000 0.721 223 K HN 0.541 nan 8.250 nan 0.000 0.447 224 Y N 1.319 121.692 120.300 0.121 0.000 2.241 224 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 224 Y C 2.170 178.143 175.900 0.122 0.000 1.166 224 Y CA 1.338 59.497 58.100 0.098 0.000 1.203 224 Y CB -0.549 37.964 38.460 0.088 0.000 0.977 224 Y HN 0.175 nan 8.280 nan 0.000 0.529 225 I N -3.559 117.196 120.570 0.308 0.000 4.082 225 I HA 0.149 4.320 4.170 0.000 0.000 0.337 225 I C 1.626 177.874 176.117 0.218 0.000 1.352 225 I CA 0.118 61.575 61.300 0.262 0.000 1.097 225 I CB -0.038 38.115 38.000 0.255 0.000 1.048 225 I HN 0.026 nan 8.210 nan 0.000 0.393 226 L N 3.027 124.370 121.223 0.201 0.000 1.989 226 L HA 0.058 4.398 4.340 0.000 0.000 0.211 226 L C -0.567 176.366 176.870 0.106 0.000 1.071 226 L CA 2.550 57.492 54.840 0.171 0.000 0.749 226 L CB -1.609 40.550 42.059 0.166 0.000 0.890 226 L HN 0.145 nan 8.230 nan 0.000 0.431 227 P HA -0.103 nan 4.420 nan 0.000 0.218 227 P C 1.578 178.942 177.300 0.106 0.000 1.148 227 P CA 1.720 64.872 63.100 0.086 0.000 0.822 227 P CB -0.167 31.593 31.700 0.100 0.000 0.784 228 T N -0.596 114.051 114.554 0.156 0.000 2.708 228 T HA -0.133 4.217 4.350 0.000 0.000 0.266 228 T C 1.899 176.667 174.700 0.113 0.000 1.037 228 T CA 1.673 63.872 62.100 0.165 0.000 1.146 228 T CB -0.921 68.097 68.868 0.250 0.000 0.865 228 T HN 0.046 nan 8.240 nan 0.000 0.435 229 A N 1.292 124.185 122.820 0.121 0.000 1.877 229 A HA 0.008 4.329 4.320 0.000 0.000 0.216 229 A C 2.312 179.905 177.584 0.016 0.000 1.186 229 A CA 1.219 53.330 52.037 0.124 0.000 0.620 229 A CB -0.884 18.254 19.000 0.229 0.000 0.822 229 A HN 0.473 nan 8.150 nan 0.000 0.443 230 L N -0.767 120.392 121.223 -0.107 0.000 2.046 230 L HA -0.217 4.123 4.340 0.000 0.000 0.208 230 L C 3.114 179.936 176.870 -0.080 0.000 1.077 230 L CA 1.072 55.794 54.840 -0.196 0.000 0.747 230 L CB -0.652 41.295 42.059 -0.187 0.000 0.896 230 L HN 0.452 nan 8.230 nan 0.000 0.432 231 A N 0.219 123.032 122.820 -0.012 0.000 1.883 231 A HA -0.230 4.091 4.320 0.000 0.000 0.217 231 A C 2.120 179.641 177.584 -0.105 0.000 1.186 231 A CA 1.993 54.026 52.037 -0.008 0.000 0.624 231 A CB -0.659 18.414 19.000 0.122 0.000 0.822 231 A HN 0.479 nan 8.150 nan 0.000 0.444 232 N N -0.064 118.647 118.700 0.018 0.000 2.142 232 N HA -0.113 4.627 4.740 0.000 0.000 0.186 232 N C 1.816 177.419 175.510 0.156 0.000 1.023 232 N CA 1.573 54.685 53.050 0.103 0.000 0.852 232 N CB -0.273 38.371 38.487 0.263 0.000 0.998 232 N HN 0.267 nan 8.380 nan 0.000 0.424 233 V N 2.028 122.004 119.914 0.103 0.000 2.252 233 V HA -0.258 3.863 4.120 0.000 0.000 0.249 233 V C 2.146 178.294 176.094 0.089 0.000 1.056 233 V CA 1.788 64.158 62.300 0.116 0.000 1.022 233 V CB -0.701 31.170 31.823 0.079 0.000 0.641 233 V HN 0.343 nan 8.190 nan 0.000 0.445 234 N N 0.053 118.744 118.700 -0.015 0.000 2.188 234 N HA -0.106 4.634 4.740 0.000 0.000 0.184 234 N C 1.720 177.194 175.510 -0.060 0.000 1.018 234 N CA 1.490 54.529 53.050 -0.018 0.000 0.858 234 N CB -0.326 38.122 38.487 -0.065 0.000 0.989 234 N HN 0.425 nan 8.380 nan 0.000 0.426 235 A N -0.542 122.115 122.820 -0.273 0.000 1.908 235 A HA -0.080 4.240 4.320 0.000 0.000 0.218 235 A C 1.909 179.233 177.584 -0.434 0.000 1.181 235 A CA 1.196 52.892 52.037 -0.568 0.000 0.627 235 A CB -0.991 17.106 19.000 -1.505 0.000 0.818 235 A HN 0.386 nan 8.150 nan 0.000 0.445 236 F N -2.552 117.306 119.950 -0.153 0.000 2.293 236 F HA 0.001 4.528 4.527 0.000 0.000 0.297 236 F C 2.110 177.913 175.800 0.005 0.000 1.089 236 F CA 1.055 59.027 58.000 -0.047 0.000 1.377 236 F CB -0.518 38.484 39.000 0.004 0.000 1.051 236 F HN 0.388 nan 8.300 nan 0.000 0.511 237 Y N 1.317 121.657 120.300 0.067 0.000 2.181 237 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 237 Y C 2.428 178.314 175.900 -0.023 0.000 1.146 237 Y CA 1.620 59.732 58.100 0.021 0.000 1.164 237 Y CB -0.315 38.144 38.460 -0.001 0.000 0.982 237 Y HN -0.125 nan 8.280 nan 0.000 0.515 238 R N -0.431 120.058 120.500 -0.019 0.000 2.075 238 R HA -0.076 4.265 4.340 0.000 0.000 0.232 238 R C 2.267 178.476 176.300 -0.151 0.000 1.126 238 R CA 1.617 57.650 56.100 -0.111 0.000 0.963 238 R CB -0.206 30.058 30.300 -0.061 0.000 0.858 238 R HN 0.299 nan 8.270 nan 0.000 0.435 239 R N -0.802 119.609 120.500 -0.148 0.000 2.246 239 R HA 0.113 4.454 4.340 0.000 0.000 0.199 239 R C 0.323 176.567 176.300 -0.094 0.000 0.984 239 R CA 0.312 56.326 56.100 -0.143 0.000 1.015 239 R CB 0.516 30.684 30.300 -0.219 0.000 0.930 239 R HN 0.103 nan 8.270 nan 0.000 0.475 240 C N 1.849 121.107 119.300 -0.069 0.000 3.094 240 C HA 0.282 4.742 4.460 0.000 0.000 0.262 240 C C -1.460 173.466 174.990 -0.106 0.000 1.459 240 C CA -1.322 57.673 59.018 -0.038 0.000 1.570 240 C CB 0.789 28.561 27.740 0.054 0.000 2.056 240 C HN 0.267 nan 8.230 nan 0.000 0.499 241 P HA -0.076 nan 4.420 nan 0.000 0.226 241 P C 0.526 177.749 177.300 -0.129 0.000 1.153 241 P CA 1.510 64.488 63.100 -0.204 0.000 0.777 241 P CB 0.301 31.898 31.700 -0.172 0.000 0.794 242 D N -0.433 119.920 120.400 -0.078 0.000 2.340 242 D HA 0.116 4.757 4.640 0.000 0.000 0.217 242 D C 0.593 176.880 176.300 -0.022 0.000 1.081 242 D CA 0.372 54.345 54.000 -0.044 0.000 0.842 242 D CB 0.610 41.389 40.800 -0.035 0.000 0.934 242 D HN 0.330 nan 8.370 nan 0.000 0.511 243 K N 0.111 120.497 120.400 -0.022 0.000 2.352 243 K HA 0.549 4.869 4.320 0.000 0.000 0.240 243 K C -0.186 176.437 176.600 0.038 0.000 1.017 243 K CA -0.825 55.465 56.287 0.005 0.000 0.851 243 K CB 2.335 34.830 32.500 -0.009 0.000 1.261 243 K HN -0.184 nan 8.250 nan 0.000 0.451 244 L N 1.180 122.446 121.223 0.072 0.000 2.379 244 L HA 0.451 4.791 4.340 0.000 0.000 0.269 244 L C -0.482 176.457 176.870 0.115 0.000 1.084 244 L CA -1.087 53.831 54.840 0.131 0.000 0.802 244 L CB 1.333 43.499 42.059 0.179 0.000 1.175 244 L HN 0.210 nan 8.230 nan 0.000 0.448 245 V N 2.177 122.219 119.914 0.213 0.000 2.495 245 V HA 0.422 4.542 4.120 0.000 0.000 0.298 245 V C -0.357 175.954 176.094 0.361 0.000 1.031 245 V CA -0.411 62.012 62.300 0.206 0.000 0.871 245 V CB 1.665 33.637 31.823 0.248 0.000 0.988 245 V HN 0.432 nan 8.190 nan 0.000 0.432 246 F N 2.170 122.134 119.950 0.023 0.000 2.420 246 F HA 0.652 5.180 4.527 0.000 0.000 0.342 246 F C 1.008 176.784 175.800 -0.041 0.000 1.113 246 F CA -0.898 57.057 58.000 -0.075 0.000 1.059 246 F CB 2.008 40.920 39.000 -0.146 0.000 1.128 246 F HN 0.612 nan 8.300 nan 0.000 0.475 247 G N 1.501 110.360 108.800 0.098 0.000 2.377 247 G HA2 0.443 4.403 3.960 0.000 0.000 0.299 247 G HA3 0.443 4.403 3.960 0.000 0.000 0.299 247 G C -1.697 173.118 174.900 -0.142 0.000 1.150 247 G CA -0.330 44.816 45.100 0.077 0.000 0.847 247 G HN 0.804 nan 8.290 nan 0.000 0.501 248 C N 1.163 120.435 119.300 -0.047 0.000 2.811 248 C HA 0.915 5.375 4.460 0.000 0.000 0.352 248 C C -0.002 175.031 174.990 0.072 0.000 1.098 248 C CA 0.669 59.645 59.018 -0.071 0.000 1.295 248 C CB 0.465 28.201 27.740 -0.007 0.000 1.758 248 C HN 1.950 nan 8.230 nan 0.000 0.488 249 G N 3.420 112.256 108.800 0.060 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 0.511 175.572 174.900 0.267 0.000 1.388 249 G CA 0.511 45.720 45.100 0.181 0.000 1.087 249 G HN 2.518 nan 8.290 nan 0.000 0.596 250 G N -0.611 108.312 108.800 0.205 0.000 2.153 250 G HA2 0.008 3.969 3.960 0.000 0.000 0.252 250 G HA3 0.008 3.969 3.960 0.000 0.000 0.252 250 G C 0.533 175.614 174.900 0.301 0.000 0.994 250 G CA 0.660 45.935 45.100 0.291 0.000 0.698 250 G HN 1.827 nan 8.290 nan 0.000 0.521 251 V N 0.430 120.413 119.914 0.114 0.000 2.389 251 V HA 0.443 4.563 4.120 0.000 0.000 0.264 251 V C 0.894 176.954 176.094 -0.057 0.000 1.049 251 V CA 0.180 62.538 62.300 0.097 0.000 0.932 251 V CB 0.589 32.426 31.823 0.024 0.000 1.011 251 V HN 0.331 nan 8.190 nan 0.000 0.475 252 Y N 2.157 122.473 120.300 0.026 0.000 2.423 252 Y HA 0.243 4.793 4.550 0.000 0.000 0.257 252 Y C 1.269 177.146 175.900 -0.038 0.000 1.087 252 Y CA 0.185 58.272 58.100 -0.021 0.000 1.258 252 Y CB 0.877 39.330 38.460 -0.012 0.000 1.237 252 Y HN 0.700 nan 8.280 nan 0.000 0.517 253 S N -1.756 114.034 115.700 0.151 0.000 2.651 253 S HA 0.551 5.021 4.470 0.000 0.000 0.279 253 S C 1.098 175.764 174.600 0.110 0.000 1.148 253 S CA -0.297 57.956 58.200 0.088 0.000 0.837 253 S CB 1.211 64.468 63.200 0.094 0.000 1.138 253 S HN 0.167 nan 8.310 nan 0.000 0.478 254 G N 0.295 109.149 108.800 0.090 0.000 2.450 254 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 254 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 254 G C 1.016 176.051 174.900 0.225 0.000 1.130 254 G CA 1.132 46.337 45.100 0.175 0.000 0.760 254 G HN 0.888 nan 8.290 nan 0.000 0.557 255 E N 0.358 120.653 120.200 0.157 0.000 2.072 255 E HA -0.135 4.216 4.350 0.000 0.000 0.191 255 E C 1.877 178.640 176.600 0.271 0.000 0.985 255 E CA 1.194 57.704 56.400 0.182 0.000 0.801 255 E CB 0.009 29.766 29.700 0.096 0.000 0.750 255 E HN 0.298 nan 8.360 nan 0.000 0.452 256 D N 0.308 120.851 120.400 0.238 0.000 2.117 256 D HA -0.168 4.472 4.640 0.000 0.000 0.197 256 D C 1.823 178.331 176.300 0.347 0.000 0.987 256 D CA 1.335 55.499 54.000 0.273 0.000 0.829 256 D CB -0.371 40.592 40.800 0.271 0.000 0.961 256 D HN 0.302 nan 8.370 nan 0.000 0.460 257 A N 0.616 123.646 122.820 0.350 0.000 1.902 257 A HA -0.175 4.145 4.320 0.000 0.000 0.217 257 A C 2.109 179.900 177.584 0.344 0.000 1.181 257 A CA 1.030 53.287 52.037 0.367 0.000 0.623 257 A CB -1.050 18.267 19.000 0.528 0.000 0.818 257 A HN 0.233 nan 8.150 nan 0.000 0.443 258 F N 0.826 120.909 119.950 0.221 0.000 2.091 258 F HA -0.206 4.322 4.527 0.000 0.000 0.299 258 F C 1.915 177.821 175.800 0.177 0.000 1.103 258 F CA 1.889 60.007 58.000 0.196 0.000 1.228 258 F CB -0.296 38.747 39.000 0.072 0.000 0.984 258 F HN 0.157 nan 8.300 nan 0.000 0.477 259 L N -0.808 120.502 121.223 0.145 0.000 2.046 259 L HA -0.271 4.069 4.340 0.000 0.000 0.208 259 L C 2.681 179.507 176.870 -0.072 0.000 1.077 259 L CA 1.493 56.328 54.840 -0.009 0.000 0.747 259 L CB -1.203 40.897 42.059 0.067 0.000 0.896 259 L HN 0.231 nan 8.230 nan 0.000 0.432 260 H N 0.051 119.115 119.070 -0.009 0.000 2.352 260 H HA -0.148 4.408 4.556 0.000 0.000 0.299 260 H C 2.408 177.659 175.328 -0.128 0.000 1.097 260 H CA 1.988 58.012 56.048 -0.041 0.000 1.311 260 H CB 0.045 29.808 29.762 0.001 0.000 1.377 260 H HN 0.348 nan 8.280 nan 0.000 0.504 261 I N 0.459 121.021 120.570 -0.013 0.000 2.252 261 I HA -0.247 3.924 4.170 0.000 0.000 0.245 261 I C 2.600 178.552 176.117 -0.274 0.000 1.102 261 I CA 0.599 61.800 61.300 -0.165 0.000 1.385 261 I CB -0.236 37.683 38.000 -0.135 0.000 1.064 261 I HN 0.122 nan 8.210 nan 0.000 0.414 262 L N 0.665 121.727 121.223 -0.267 0.000 2.081 262 L HA -0.253 4.087 4.340 0.000 0.000 0.212 262 L C 2.725 179.428 176.870 -0.279 0.000 1.080 262 L CA 1.488 56.158 54.840 -0.283 0.000 0.754 262 L CB -0.591 41.256 42.059 -0.354 0.000 0.893 262 L HN 0.285 nan 8.230 nan 0.000 0.433 263 A N -1.146 121.519 122.820 -0.258 0.000 2.119 263 A HA 0.114 4.435 4.320 0.000 0.000 0.217 263 A C 1.760 179.088 177.584 -0.427 0.000 1.153 263 A CA 1.361 53.248 52.037 -0.250 0.000 0.692 263 A CB -0.256 18.630 19.000 -0.189 0.000 0.799 263 A HN 0.571 nan 8.150 nan 0.000 0.458 264 G N -2.965 105.485 108.800 -0.583 0.000 2.370 264 G HA2 0.271 4.231 3.960 0.000 0.000 0.174 264 G HA3 0.271 4.231 3.960 0.000 0.000 0.174 264 G C 0.316 174.959 174.900 -0.429 0.000 1.002 264 G CA -0.006 44.444 45.100 -1.083 0.000 0.730 264 G HN 1.327 nan 8.290 nan 0.000 0.497 265 A N 0.730 123.428 122.820 -0.203 0.000 2.511 265 A HA 0.732 5.052 4.320 0.000 0.000 0.242 265 A C 1.342 178.845 177.584 -0.135 0.000 1.069 265 A CA 1.360 53.357 52.037 -0.066 0.000 0.763 265 A CB 0.550 19.548 19.000 -0.003 0.000 1.001 265 A HN 0.695 nan 8.150 nan 0.000 0.498 266 S N 1.801 117.462 115.700 -0.064 0.000 2.289 266 S HA 0.153 4.623 4.470 0.000 0.000 0.193 266 S C 0.961 175.305 174.600 -0.427 0.000 1.002 266 S CA 0.323 58.416 58.200 -0.178 0.000 0.951 266 S CB -0.273 62.919 63.200 -0.014 0.000 0.920 266 S HN 0.740 nan 8.310 nan 0.000 0.502 267 M N 2.144 121.283 119.600 -0.769 0.000 2.241 267 M HA 0.368 4.849 4.480 0.000 0.000 0.335 267 M C -0.698 175.252 176.300 -0.583 0.000 1.122 267 M CA 0.020 54.746 55.300 -0.958 0.000 1.164 267 M CB 0.532 32.097 32.600 -1.724 0.000 1.459 267 M HN 0.018 nan 8.290 nan 0.000 0.461 268 V N 2.864 122.489 119.914 -0.481 0.000 2.443 268 V HA 0.325 4.445 4.120 0.000 0.000 0.293 268 V C -0.269 175.741 176.094 -0.139 0.000 1.021 268 V CA -0.825 61.299 62.300 -0.295 0.000 0.848 268 V CB 1.679 33.347 31.823 -0.258 0.000 0.998 268 V HN 0.778 nan 8.190 nan 0.000 0.424 269 Q N 3.056 122.774 119.800 -0.137 0.000 2.222 269 Q HA 0.762 5.103 4.340 0.000 0.000 0.252 269 Q C -1.175 174.816 176.000 -0.015 0.000 0.926 269 Q CA -0.797 54.978 55.803 -0.047 0.000 0.899 269 Q CB 2.857 31.553 28.738 -0.071 0.000 1.250 269 Q HN 0.548 nan 8.270 nan 0.000 0.441 270 V N 1.368 121.306 119.914 0.039 0.000 2.443 270 V HA 0.436 4.556 4.120 0.000 0.000 0.293 270 V C 0.310 176.372 176.094 -0.053 0.000 1.021 270 V CA -0.354 61.923 62.300 -0.037 0.000 0.848 270 V CB 1.138 32.909 31.823 -0.086 0.000 0.998 270 V HN 1.040 nan 8.190 nan 0.000 0.424 271 G N 2.505 111.257 108.800 -0.082 0.000 2.529 271 G HA2 0.070 4.030 3.960 0.000 0.000 0.220 271 G HA3 0.070 4.030 3.960 0.000 0.000 0.220 271 G C 1.249 176.097 174.900 -0.087 0.000 1.976 271 G CA 1.054 46.120 45.100 -0.055 0.000 0.789 271 G HN 0.511 nan 8.290 nan 0.000 0.695 272 T N 2.135 116.654 114.554 -0.059 0.000 2.653 272 T HA -0.187 4.163 4.350 0.000 0.000 0.268 272 T C 2.669 177.278 174.700 -0.152 0.000 1.035 272 T CA 2.290 64.378 62.100 -0.020 0.000 1.154 272 T CB -0.562 68.335 68.868 0.047 0.000 0.862 272 T HN 0.420 nan 8.240 nan 0.000 0.441 273 A N 0.809 123.379 122.820 -0.417 0.000 1.933 273 A HA 0.013 4.333 4.320 0.000 0.000 0.218 273 A C 2.250 179.669 177.584 -0.274 0.000 1.175 273 A CA 1.351 53.100 52.037 -0.480 0.000 0.628 273 A CB -0.681 17.840 19.000 -0.798 0.000 0.814 273 A HN 0.432 nan 8.150 nan 0.000 0.444 274 L N -0.539 120.522 121.223 -0.269 0.000 2.056 274 L HA -0.134 4.206 4.340 0.000 0.000 0.207 274 L C 2.417 179.198 176.870 -0.148 0.000 1.078 274 L CA 2.650 57.345 54.840 -0.242 0.000 0.749 274 L CB -0.714 41.210 42.059 -0.225 0.000 0.901 274 L HN 0.439 nan 8.230 nan 0.000 0.433 275 Q N -0.205 119.522 119.800 -0.122 0.000 2.096 275 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 275 Q C 2.019 177.977 176.000 -0.069 0.000 0.982 275 Q CA 2.039 57.770 55.803 -0.120 0.000 0.850 275 Q CB -0.167 28.467 28.738 -0.173 0.000 0.901 275 Q HN 0.560 nan 8.270 nan 0.000 0.422 276 E N -0.155 120.026 120.200 -0.031 0.000 2.086 276 E HA -0.105 4.246 4.350 0.000 0.000 0.190 276 E C 1.587 178.173 176.600 -0.024 0.000 0.975 276 E CA 1.166 57.570 56.400 0.006 0.000 0.813 276 E CB -0.045 29.688 29.700 0.054 0.000 0.768 276 E HN 0.639 nan 8.360 nan 0.000 0.457 277 E N -0.038 120.125 120.200 -0.062 0.000 2.307 277 E HA 0.145 4.495 4.350 0.000 0.000 0.195 277 E C 0.463 177.015 176.600 -0.079 0.000 0.975 277 E CA 0.616 56.975 56.400 -0.069 0.000 0.878 277 E CB 0.441 30.084 29.700 -0.095 0.000 0.845 277 E HN 0.176 nan 8.360 nan 0.000 0.488 278 G N 0.914 109.656 108.800 -0.097 0.000 2.756 278 G HA2 -0.180 3.780 3.960 0.000 0.000 0.678 278 G HA3 -0.180 3.780 3.960 0.000 0.000 0.678 278 G C -2.042 172.797 174.900 -0.103 0.000 1.349 278 G CA -0.265 44.790 45.100 -0.075 0.000 0.847 278 G HN 0.078 nan 8.290 nan 0.000 0.548 279 P HA 0.003 nan 4.420 nan 0.000 0.230 279 P C 1.836 179.169 177.300 0.055 0.000 1.158 279 P CA 1.633 64.775 63.100 0.070 0.000 0.769 279 P CB -0.281 31.521 31.700 0.169 0.000 0.807 280 G N 0.844 109.637 108.800 -0.012 0.000 2.479 280 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 1.477 176.324 174.900 -0.090 0.000 1.115 280 G CA 0.113 45.202 45.100 -0.019 0.000 0.757 280 G HN 0.307 nan 8.290 nan 0.000 0.560 281 I N -0.491 119.943 120.570 -0.226 0.000 2.315 281 I HA -0.205 3.966 4.170 0.000 0.000 0.251 281 I C 2.200 178.081 176.117 -0.393 0.000 1.125 281 I CA 1.116 62.205 61.300 -0.352 0.000 1.392 281 I CB -0.043 37.658 38.000 -0.499 0.000 1.065 281 I HN 0.174 nan 8.210 nan 0.000 0.424 282 F N 0.863 120.729 119.950 -0.141 0.000 2.186 282 F HA -0.212 4.315 4.527 0.000 0.000 0.299 282 F C 2.834 178.541 175.800 -0.155 0.000 1.090 282 F CA 1.804 59.694 58.000 -0.183 0.000 1.307 282 F CB -1.444 37.512 39.000 -0.074 0.000 1.019 282 F HN 0.214 nan 8.300 nan 0.000 0.489 283 T N -1.504 113.095 114.554 0.073 0.000 2.821 283 T HA -0.205 4.145 4.350 0.000 0.000 0.267 283 T C 2.114 176.806 174.700 -0.014 0.000 1.046 283 T CA 1.235 63.360 62.100 0.041 0.000 1.139 283 T CB -0.498 68.395 68.868 0.041 0.000 0.871 283 T HN 0.254 nan 8.240 nan 0.000 0.454 284 R N 0.789 121.252 120.500 -0.062 0.000 2.066 284 R HA 0.080 4.420 4.340 0.000 0.000 0.232 284 R C 2.547 178.781 176.300 -0.110 0.000 1.131 284 R CA 1.142 57.197 56.100 -0.075 0.000 0.955 284 R CB -0.532 29.715 30.300 -0.087 0.000 0.851 284 R HN 0.434 nan 8.270 nan 0.000 0.432 285 L N 0.507 121.585 121.223 -0.241 0.000 2.042 285 L HA -0.186 4.154 4.340 0.000 0.000 0.210 285 L C 2.337 179.094 176.870 -0.188 0.000 1.076 285 L CA 1.712 56.319 54.840 -0.388 0.000 0.749 285 L CB -0.442 41.009 42.059 -1.013 0.000 0.893 285 L HN 0.300 nan 8.230 nan 0.000 0.432 286 E N 0.003 120.150 120.200 -0.088 0.000 2.051 286 E HA -0.224 4.126 4.350 0.000 0.000 0.192 286 E C 1.848 178.529 176.600 0.134 0.000 0.991 286 E CA 1.449 57.958 56.400 0.181 0.000 0.799 286 E CB -0.068 29.745 29.700 0.188 0.000 0.748 286 E HN 0.422 nan 8.360 nan 0.000 0.449 287 D N 0.616 121.054 120.400 0.063 0.000 2.117 287 D HA -0.154 4.486 4.640 0.000 0.000 0.197 287 D C 1.748 178.077 176.300 0.049 0.000 0.987 287 D CA 1.080 55.111 54.000 0.051 0.000 0.829 287 D CB -0.155 40.660 40.800 0.025 0.000 0.961 287 D HN 0.255 nan 8.370 nan 0.000 0.460 288 E N -0.179 120.044 120.200 0.038 0.000 2.106 288 E HA -0.123 4.227 4.350 0.000 0.000 0.192 288 E C 2.019 178.660 176.600 0.067 0.000 0.984 288 E CA 0.192 56.613 56.400 0.035 0.000 0.806 288 E CB -0.018 29.694 29.700 0.021 0.000 0.750 288 E HN 0.090 nan 8.360 nan 0.000 0.458 289 L N 0.984 122.295 121.223 0.147 0.000 2.056 289 L HA -0.138 4.202 4.340 0.000 0.000 0.207 289 L C 2.011 178.970 176.870 0.149 0.000 1.078 289 L CA 1.497 56.463 54.840 0.210 0.000 0.749 289 L CB -0.356 41.934 42.059 0.385 0.000 0.901 289 L HN 0.114 nan 8.230 nan 0.000 0.433 290 L N -0.629 120.679 121.223 0.142 0.000 2.083 290 L HA -0.218 4.122 4.340 0.000 0.000 0.209 290 L C 2.550 179.452 176.870 0.053 0.000 1.083 290 L CA 1.455 56.361 54.840 0.110 0.000 0.752 290 L CB -0.470 41.651 42.059 0.104 0.000 0.899 290 L HN 0.347 nan 8.230 nan 0.000 0.433 291 E N 0.770 120.986 120.200 0.026 0.000 2.077 291 E HA -0.205 4.145 4.350 0.000 0.000 0.193 291 E C 2.085 178.649 176.600 -0.061 0.000 0.989 291 E CA 1.345 57.738 56.400 -0.012 0.000 0.800 291 E CB -0.130 29.561 29.700 -0.015 0.000 0.746 291 E HN 0.405 nan 8.360 nan 0.000 0.452 292 I N -0.083 120.427 120.570 -0.100 0.000 2.226 292 I HA -0.290 3.880 4.170 0.000 0.000 0.245 292 I C 2.452 178.429 176.117 -0.234 0.000 1.100 292 I CA 1.144 62.300 61.300 -0.240 0.000 1.374 292 I CB -0.263 37.493 38.000 -0.406 0.000 1.057 292 I HN 0.221 nan 8.210 nan 0.000 0.413 293 M N 0.248 119.787 119.600 -0.102 0.000 2.117 293 M HA -0.208 4.273 4.480 0.000 0.000 0.262 293 M C 2.566 178.868 176.300 0.003 0.000 1.065 293 M CA 2.060 57.373 55.300 0.023 0.000 1.114 293 M CB -0.508 32.194 32.600 0.169 0.000 1.361 293 M HN 0.329 nan 8.290 nan 0.000 0.408 294 A N 0.339 123.155 122.820 -0.006 0.000 1.883 294 A HA -0.222 4.098 4.320 0.000 0.000 0.217 294 A C 2.139 179.686 177.584 -0.063 0.000 1.186 294 A CA 2.055 54.082 52.037 -0.017 0.000 0.624 294 A CB -0.802 18.195 19.000 -0.006 0.000 0.822 294 A HN 0.497 nan 8.150 nan 0.000 0.444 295 R N -0.157 120.287 120.500 -0.093 0.000 2.096 295 R HA -0.115 4.225 4.340 0.000 0.000 0.235 295 R C 1.621 177.828 176.300 -0.155 0.000 1.127 295 R CA 1.885 57.916 56.100 -0.114 0.000 0.968 295 R CB -0.174 30.050 30.300 -0.127 0.000 0.861 295 R HN 0.481 nan 8.270 nan 0.000 0.440 296 K N -1.262 119.008 120.400 -0.217 0.000 2.393 296 K HA 0.143 4.463 4.320 0.000 0.000 0.193 296 K C 0.642 176.986 176.600 -0.427 0.000 1.026 296 K CA 0.531 56.610 56.287 -0.346 0.000 1.064 296 K CB 0.796 33.023 32.500 -0.455 0.000 0.833 296 K HN 0.448 nan 8.250 nan 0.000 0.521 297 G N 1.160 109.815 108.800 -0.242 0.000 2.147 297 G HA2 -0.269 3.692 3.960 0.000 0.000 0.244 297 G HA3 -0.269 3.692 3.960 0.000 0.000 0.244 297 G C -0.535 174.311 174.900 -0.090 0.000 1.005 297 G CA -0.133 44.874 45.100 -0.155 0.000 0.713 297 G HN 0.177 nan 8.290 nan 0.000 0.515 298 Y N -0.093 120.236 120.300 0.049 0.000 2.335 298 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 298 Y C 1.760 177.742 175.900 0.137 0.000 1.094 298 Y CA -0.753 57.426 58.100 0.131 0.000 1.253 298 Y CB 0.891 39.467 38.460 0.193 0.000 1.203 298 Y HN 0.112 nan 8.280 nan 0.000 0.508 299 R N 0.351 121.041 120.500 0.317 0.000 2.225 299 R HA 0.108 4.448 4.340 0.000 0.000 0.194 299 R C 0.130 176.543 176.300 0.189 0.000 0.957 299 R CA 0.889 57.110 56.100 0.202 0.000 1.042 299 R CB 0.420 30.805 30.300 0.141 0.000 1.004 299 R HN 0.752 nan 8.270 nan 0.000 0.509 300 T N -3.680 110.997 114.554 0.204 0.000 2.883 300 T HA 0.324 4.674 4.350 0.000 0.000 0.296 300 T C 0.900 175.635 174.700 0.059 0.000 1.117 300 T CA -0.843 61.326 62.100 0.116 0.000 1.006 300 T CB 1.560 70.460 68.868 0.053 0.000 1.191 300 T HN -0.128 nan 8.240 nan 0.000 0.508 301 L N 0.105 121.266 121.223 -0.102 0.000 2.141 301 L HA -0.001 4.339 4.340 0.000 0.000 0.209 301 L C 2.527 179.011 176.870 -0.644 0.000 1.094 301 L CA 1.331 55.883 54.840 -0.480 0.000 0.763 301 L CB -0.602 41.238 42.059 -0.365 0.000 0.908 301 L HN 0.731 nan 8.230 nan 0.000 0.437 302 E N 0.220 120.236 120.200 -0.306 0.000 2.265 302 E HA -0.189 4.162 4.350 0.000 0.000 0.196 302 E C 1.915 178.394 176.600 -0.201 0.000 0.996 302 E CA 0.654 56.916 56.400 -0.229 0.000 0.832 302 E CB -0.064 29.577 29.700 -0.098 0.000 0.756 302 E HN 0.439 nan 8.360 nan 0.000 0.491 303 E N -0.669 119.436 120.200 -0.157 0.000 2.268 303 E HA -0.134 4.216 4.350 0.000 0.000 0.195 303 E C 0.925 177.435 176.600 -0.150 0.000 0.995 303 E CA 1.006 57.385 56.400 -0.034 0.000 0.836 303 E CB 0.018 29.827 29.700 0.181 0.000 0.763 303 E HN 0.498 nan 8.360 nan 0.000 0.491 304 F N -1.467 118.212 119.950 -0.450 0.000 2.871 304 F HA 0.333 4.861 4.527 0.000 0.000 0.344 304 F C 0.539 176.130 175.800 -0.349 0.000 1.078 304 F CA -0.832 56.859 58.000 -0.516 0.000 1.149 304 F CB -0.074 38.370 39.000 -0.927 0.000 1.087 304 F HN -0.342 nan 8.300 nan 0.000 0.557 305 R N 1.980 122.089 120.500 -0.652 0.000 2.502 305 R HA 0.339 4.680 4.340 0.000 0.000 0.292 305 R C 1.328 177.423 176.300 -0.342 0.000 0.998 305 R CA 1.389 57.182 56.100 -0.512 0.000 1.056 305 R CB -0.090 29.945 30.300 -0.442 0.000 0.939 305 R HN 0.755 nan 8.270 nan 0.000 0.411 306 G N 4.182 112.697 108.800 -0.476 0.000 2.168 306 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 306 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 306 G C 0.555 175.374 174.900 -0.136 0.000 0.977 306 G CA 0.217 45.004 45.100 -0.521 0.000 0.659 306 G HN 0.624 nan 8.290 nan 0.000 0.533 307 R N -0.022 120.412 120.500 -0.109 0.000 2.391 307 R HA 0.276 4.616 4.340 0.000 0.000 0.249 307 R C 1.136 177.433 176.300 -0.004 0.000 0.957 307 R CA 0.103 56.195 56.100 -0.014 0.000 1.093 307 R CB -0.252 30.061 30.300 0.022 0.000 1.156 307 R HN 0.550 nan 8.270 nan 0.000 0.526 308 V N 2.400 122.286 119.914 -0.048 0.000 2.644 308 V HA -0.119 4.002 4.120 0.000 0.000 0.305 308 V C 0.207 176.308 176.094 0.011 0.000 1.053 308 V CA 0.473 62.757 62.300 -0.027 0.000 1.186 308 V CB 0.205 31.995 31.823 -0.056 0.000 0.895 308 V HN 0.233 nan 8.190 nan 0.000 0.490 309 K N 5.041 125.458 120.400 0.027 0.000 2.143 309 K HA 0.490 4.810 4.320 0.000 0.000 0.272 309 K C 0.153 176.769 176.600 0.027 0.000 1.001 309 K CA -0.251 56.057 56.287 0.035 0.000 0.915 309 K CB 1.327 33.855 32.500 0.046 0.000 1.047 309 K HN 0.877 nan 8.250 nan 0.000 0.458 310 T N -0.747 113.823 114.554 0.026 0.000 2.936 310 T HA 0.558 4.908 4.350 0.000 0.000 0.282 310 T C 0.518 175.232 174.700 0.023 0.000 1.003 310 T CA -0.897 61.216 62.100 0.022 0.000 1.005 310 T CB 0.791 69.670 68.868 0.019 0.000 1.097 310 T HN 0.338 nan 8.240 nan 0.000 0.532 311 I N 0.000 120.583 120.570 0.021 0.000 2.984 311 I HA 0.000 4.170 4.170 0.000 0.000 0.288 311 I CA 0.000 61.312 61.300 0.020 0.000 1.566 311 I CB 0.000 38.012 38.000 0.020 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494