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 2djl_1_A DATA FIRST_RESID 0 DATA SEQUENCE MCLKLNLLDH VFANPFMNAA GVLCCTEEDL RCMTASSSGA LVSKSCTSAP DATA SEQUENCE RDGNPEPRYM AFPLGSINSM GLPNLGFDFY LKYASDLHDY SKKPLFLSIS DATA SEQUENCE GLSVEENVAM VRRLAPVAQE KGVLLELNLS CPNVPGKPQV AYDFEAMRTY DATA SEQUENCE LQQVSLAYGL PFGVKMPPYF DIAHFDTAAA VLNEFPLVKF VTCVNSVGNG DATA SEQUENCE LVIDAESESV VIKPKQGFGG LGGKYILPTA LANVNAFYRR CPDKLVFGCG DATA SEQUENCE GVYSGEDAFL HILAGASMVQ VGTALQEEGP GIFTRLEDEL LEIMARKGYR DATA SEQUENCE TLEEFRGRVK 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 0.067 0.000 0.988 0 M CB 0.000 32.647 32.600 0.078 0.000 1.302 1 C N 2.117 121.462 119.300 0.076 0.000 2.971 1 C HA 0.702 5.162 4.460 -0.000 0.000 0.310 1 C C 0.399 175.441 174.990 0.088 0.000 1.285 1 C CA -0.843 58.223 59.018 0.081 0.000 1.593 1 C CB 1.161 28.942 27.740 0.068 0.000 2.076 1 C HN 1.007 nan 8.230 nan 0.000 0.472 2 L N 0.758 122.038 121.223 0.095 0.000 2.653 2 L HA 0.261 4.601 4.340 -0.000 0.000 0.231 2 L C 1.149 178.055 176.870 0.061 0.000 1.153 2 L CA 0.113 55.005 54.840 0.086 0.000 0.933 2 L CB -0.636 41.491 42.059 0.113 0.000 1.175 2 L HN 0.754 nan 8.230 nan 0.000 0.473 3 K N 2.514 122.955 120.400 0.069 0.000 2.436 3 K HA 0.321 4.641 4.320 -0.000 0.000 0.275 3 K C -0.564 176.077 176.600 0.068 0.000 0.999 3 K CA 0.111 56.444 56.287 0.076 0.000 0.980 3 K CB 0.499 33.041 32.500 0.070 0.000 0.919 3 K HN 0.180 nan 8.250 nan 0.000 0.484 4 L N 0.359 121.644 121.223 0.103 0.000 2.479 4 L HA 0.563 4.903 4.340 -0.000 0.000 0.255 4 L C -1.348 175.644 176.870 0.204 0.000 1.026 4 L CA -1.118 53.780 54.840 0.096 0.000 0.842 4 L CB 2.112 44.176 42.059 0.008 0.000 1.444 4 L HN 0.497 nan 8.230 nan 0.000 0.409 5 N N 1.798 120.600 118.700 0.170 0.000 2.342 5 N HA 0.795 5.535 4.740 -0.000 0.000 0.293 5 N C -1.633 174.018 175.510 0.235 0.000 1.026 5 N CA -0.456 52.732 53.050 0.230 0.000 0.857 5 N CB 2.537 41.103 38.487 0.131 0.000 1.256 5 N HN 0.511 nan 8.380 nan 0.000 0.484 6 L N 2.029 123.483 121.223 0.385 0.000 2.466 6 L HA 0.389 4.729 4.340 -0.000 0.000 0.258 6 L C 0.355 177.483 176.870 0.430 0.000 0.973 6 L CA -0.788 54.244 54.840 0.320 0.000 0.826 6 L CB 2.427 44.588 42.059 0.169 0.000 1.372 6 L HN 0.524 nan 8.230 nan 0.000 0.409 7 L N 1.486 122.899 121.223 0.318 0.000 3.839 7 L HA -0.259 4.081 4.340 -0.000 0.000 0.416 7 L C 0.249 177.332 176.870 0.355 0.000 1.195 7 L CA 0.822 55.862 54.840 0.333 0.000 0.946 7 L CB -1.533 40.755 42.059 0.382 0.000 1.891 7 L HN 0.955 nan 8.230 nan 0.000 0.963 8 D N -0.701 119.832 120.400 0.221 0.000 2.870 8 D HA -0.200 4.440 4.640 -0.000 0.000 0.228 8 D C 0.168 176.416 176.300 -0.086 0.000 1.147 8 D CA 1.492 55.533 54.000 0.069 0.000 0.757 8 D CB -0.383 40.421 40.800 0.006 0.000 1.091 8 D HN 0.692 nan 8.370 nan 0.000 0.429 9 H N -1.891 117.207 119.070 0.048 0.000 2.865 9 H HA 0.609 5.164 4.556 -0.000 0.000 0.372 9 H C -0.220 175.023 175.328 -0.142 0.000 1.173 9 H CA -0.877 55.095 56.048 -0.127 0.000 1.147 9 H CB 1.827 31.399 29.762 -0.316 0.000 1.805 9 H HN -0.150 nan 8.280 nan 0.000 0.553 10 V N 2.785 122.599 119.914 -0.168 0.000 2.483 10 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 10 V C -0.622 175.279 176.094 -0.322 0.000 1.035 10 V CA -0.492 61.749 62.300 -0.097 0.000 0.896 10 V CB 0.805 32.602 31.823 -0.044 0.000 0.986 10 V HN 0.446 nan 8.190 nan 0.000 0.447 11 F N 1.592 121.568 119.950 0.043 0.000 2.529 11 F HA 0.609 5.136 4.527 -0.000 0.000 0.320 11 F C 1.048 176.853 175.800 0.009 0.000 1.118 11 F CA -0.573 57.439 58.000 0.020 0.000 0.915 11 F CB 2.088 41.079 39.000 -0.015 0.000 1.161 11 F HN 0.536 nan 8.300 nan 0.000 0.445 12 A N 2.885 125.801 122.820 0.160 0.000 2.019 12 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 12 A C 0.305 177.960 177.584 0.117 0.000 1.164 12 A CA 1.781 53.884 52.037 0.110 0.000 0.644 12 A CB -0.861 18.188 19.000 0.081 0.000 0.805 12 A HN 0.909 nan 8.150 nan 0.000 0.449 13 N N -4.139 114.638 118.700 0.127 0.000 3.185 13 N HA 0.304 5.044 4.740 -0.000 0.000 0.238 13 N C -3.020 172.457 175.510 -0.055 0.000 1.451 13 N CA -1.029 52.064 53.050 0.071 0.000 0.888 13 N CB 0.735 39.334 38.487 0.187 0.000 1.413 13 N HN -0.203 nan 8.380 nan 0.000 0.511 14 P HA 0.155 nan 4.420 nan 0.000 0.245 14 P C -0.809 176.172 177.300 -0.533 0.000 1.212 14 P CA 0.417 63.214 63.100 -0.505 0.000 0.774 14 P CB -0.153 31.180 31.700 -0.611 0.000 0.999 15 F N 2.113 122.017 119.950 -0.077 0.000 2.385 15 F HA 0.470 4.997 4.527 -0.000 0.000 0.336 15 F C 1.200 176.925 175.800 -0.124 0.000 1.100 15 F CA -0.522 57.469 58.000 -0.016 0.000 1.116 15 F CB 0.750 39.871 39.000 0.202 0.000 1.166 15 F HN -0.162 nan 8.300 nan 0.000 0.511 16 M N 1.546 121.229 119.600 0.138 0.000 2.721 16 M HA 0.472 4.952 4.480 -0.000 0.000 0.271 16 M C -1.262 175.154 176.300 0.194 0.000 1.259 16 M CA -1.235 54.053 55.300 -0.021 0.000 0.835 16 M CB 2.101 34.640 32.600 -0.102 0.000 1.689 16 M HN 0.514 nan 8.290 nan 0.000 0.470 17 N N 1.246 120.045 118.700 0.165 0.000 2.453 17 N HA 0.393 5.133 4.740 -0.000 0.000 0.253 17 N C -0.663 174.886 175.510 0.065 0.000 1.252 17 N CA -0.120 53.053 53.050 0.205 0.000 0.917 17 N CB 0.824 39.404 38.487 0.155 0.000 1.117 17 N HN 0.838 nan 8.380 nan 0.000 0.442 18 A N 0.564 123.409 122.820 0.041 0.000 2.354 18 A HA 0.550 4.870 4.320 -0.000 0.000 0.269 18 A C 0.568 178.153 177.584 0.001 0.000 1.109 18 A CA -0.399 51.640 52.037 0.004 0.000 0.800 18 A CB -0.216 18.783 19.000 -0.002 0.000 1.045 18 A HN 0.990 nan 8.150 nan 0.000 0.489 19 A N 0.989 123.805 122.820 -0.007 0.000 2.565 19 A HA 0.459 4.779 4.320 -0.000 0.000 0.237 19 A C 1.643 179.216 177.584 -0.018 0.000 1.053 19 A CA 0.980 53.010 52.037 -0.012 0.000 0.755 19 A CB -0.653 18.341 19.000 -0.011 0.000 0.980 19 A HN 2.752 nan 8.150 nan 0.000 0.506 20 G N 0.619 109.400 108.800 -0.032 0.000 2.258 20 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.233 20 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.233 20 G C 0.209 175.085 174.900 -0.041 0.000 1.006 20 G CA 0.138 45.218 45.100 -0.034 0.000 0.620 20 G HN 1.557 nan 8.290 nan 0.000 0.511 21 V N 1.885 121.779 119.914 -0.033 0.000 2.370 21 V HA 0.642 4.762 4.120 -0.000 0.000 0.279 21 V C 1.029 177.111 176.094 -0.021 0.000 1.029 21 V CA 0.151 62.422 62.300 -0.048 0.000 0.870 21 V CB 1.345 33.140 31.823 -0.046 0.000 0.984 21 V HN 1.353 nan 8.190 nan 0.000 0.451 22 L N 6.294 127.497 121.223 -0.034 0.000 3.677 22 L HA -0.210 4.130 4.340 -0.000 0.000 0.464 22 L C 0.479 177.352 176.870 0.006 0.000 1.278 22 L CA 1.553 56.387 54.840 -0.009 0.000 0.806 22 L CB -0.778 41.292 42.059 0.018 0.000 1.610 22 L HN 1.086 nan 8.230 nan 0.000 0.867 23 C N -4.017 115.284 119.300 0.001 0.000 3.905 23 C HA 0.464 4.924 4.460 -0.000 0.000 0.330 23 C C 1.819 176.853 174.990 0.073 0.000 2.776 23 C CA -0.124 58.902 59.018 0.013 0.000 1.565 23 C CB -1.120 26.618 27.740 -0.004 0.000 3.175 23 C HN 0.608 nan 8.230 nan 0.000 0.359 24 C N 1.995 121.342 119.300 0.077 0.000 2.518 24 C HA 0.291 4.750 4.460 -0.000 0.000 0.283 24 C C 1.753 176.829 174.990 0.143 0.000 1.351 24 C CA 1.584 60.696 59.018 0.158 0.000 1.745 24 C CB -0.531 27.244 27.740 0.058 0.000 2.107 24 C HN 0.874 nan 8.230 nan 0.000 0.502 25 T N -2.084 112.476 114.554 0.009 0.000 2.949 25 T HA 0.308 4.658 4.350 -0.000 0.000 0.287 25 T C 0.640 175.344 174.700 0.006 0.000 1.034 25 T CA -0.331 61.688 62.100 -0.135 0.000 1.018 25 T CB 1.568 70.362 68.868 -0.124 0.000 1.135 25 T HN 0.378 nan 8.240 nan 0.000 0.532 26 E N 0.158 120.397 120.200 0.065 0.000 2.085 26 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 26 E C 1.859 178.514 176.600 0.092 0.000 0.994 26 E CA 1.581 58.119 56.400 0.230 0.000 0.801 26 E CB -0.070 29.820 29.700 0.317 0.000 0.743 26 E HN 0.855 nan 8.360 nan 0.000 0.453 27 E N 0.296 120.522 120.200 0.043 0.000 2.070 27 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 27 E C 1.604 178.217 176.600 0.022 0.000 1.004 27 E CA 1.803 58.220 56.400 0.029 0.000 0.805 27 E CB -0.062 29.641 29.700 0.005 0.000 0.744 27 E HN 0.278 nan 8.360 nan 0.000 0.451 28 D N 0.551 120.955 120.400 0.005 0.000 2.104 28 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 28 D C 2.201 178.501 176.300 -0.000 0.000 0.994 28 D CA 1.049 55.051 54.000 0.003 0.000 0.830 28 D CB -0.337 40.463 40.800 -0.000 0.000 0.959 28 D HN 0.283 nan 8.370 nan 0.000 0.452 29 L N 0.327 121.523 121.223 -0.046 0.000 2.093 29 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 29 L C 2.606 179.502 176.870 0.043 0.000 1.085 29 L CA 0.991 55.759 54.840 -0.120 0.000 0.755 29 L CB -0.230 41.471 42.059 -0.597 0.000 0.904 29 L HN -0.062 nan 8.230 nan 0.000 0.435 30 R N -1.001 119.553 120.500 0.089 0.000 2.096 30 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 30 R C 2.493 178.840 176.300 0.079 0.000 1.127 30 R CA 1.563 57.737 56.100 0.124 0.000 0.968 30 R CB -0.830 29.537 30.300 0.113 0.000 0.861 30 R HN 0.455 nan 8.270 nan 0.000 0.440 31 C N 0.659 119.993 119.300 0.057 0.000 2.436 31 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 31 C C 2.661 177.686 174.990 0.058 0.000 1.241 31 C CA 0.641 59.689 59.018 0.050 0.000 1.721 31 C CB -0.567 27.197 27.740 0.040 0.000 2.043 31 C HN 0.417 nan 8.230 nan 0.000 0.472 32 M N 0.593 120.227 119.600 0.057 0.000 2.149 32 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 32 M C 2.081 178.400 176.300 0.031 0.000 1.064 32 M CA 2.028 57.355 55.300 0.046 0.000 1.102 32 M CB -1.931 30.691 32.600 0.037 0.000 1.369 32 M HN 0.491 nan 8.290 nan 0.000 0.408 33 T N 0.674 115.275 114.554 0.078 0.000 2.821 33 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 33 T C 1.755 176.475 174.700 0.034 0.000 1.046 33 T CA 1.471 63.624 62.100 0.089 0.000 1.139 33 T CB -0.245 68.711 68.868 0.146 0.000 0.871 33 T HN 0.496 nan 8.240 nan 0.000 0.454 34 A N 1.734 124.576 122.820 0.036 0.000 2.119 34 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 34 A C 1.694 179.294 177.584 0.027 0.000 1.153 34 A CA 0.695 52.748 52.037 0.026 0.000 0.692 34 A CB -0.542 18.476 19.000 0.030 0.000 0.799 34 A HN 0.555 nan 8.150 nan 0.000 0.458 35 S N -0.062 115.655 115.700 0.028 0.000 2.617 35 S HA 0.212 4.682 4.470 -0.000 0.000 0.259 35 S C 1.063 175.663 174.600 -0.001 0.000 1.301 35 S CA 0.315 58.540 58.200 0.043 0.000 0.984 35 S CB 0.777 64.024 63.200 0.079 0.000 0.954 35 S HN 0.838 nan 8.310 nan 0.000 0.572 36 S N 0.084 115.805 115.700 0.035 0.000 2.631 36 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 36 S C 0.782 175.346 174.600 -0.061 0.000 0.958 36 S CA -0.026 58.189 58.200 0.025 0.000 0.920 36 S CB -1.238 62.014 63.200 0.087 0.000 0.776 36 S HN 1.082 nan 8.310 nan 0.000 0.517 37 S N 0.578 116.069 115.700 -0.348 0.000 2.573 37 S HA 0.411 4.881 4.470 -0.000 0.000 0.277 37 S C 1.365 175.861 174.600 -0.173 0.000 1.346 37 S CA -0.122 57.726 58.200 -0.586 0.000 1.034 37 S CB 0.770 63.238 63.200 -1.220 0.000 0.879 37 S HN 0.393 nan 8.310 nan 0.000 0.528 38 G N 1.264 110.040 108.800 -0.040 0.000 2.484 38 G HA2 0.440 4.400 3.960 -0.000 0.000 0.218 38 G HA3 0.440 4.400 3.960 -0.000 0.000 0.218 38 G C 0.398 175.412 174.900 0.189 0.000 1.130 38 G CA 0.424 45.587 45.100 0.104 0.000 0.784 38 G HN 1.365 nan 8.290 nan 0.000 0.543 39 A N -1.083 121.802 122.820 0.109 0.000 2.557 39 A HA 0.763 5.083 4.320 -0.000 0.000 0.292 39 A C -1.425 176.201 177.584 0.070 0.000 1.139 39 A CA -0.524 51.631 52.037 0.196 0.000 0.665 39 A CB 0.798 20.101 19.000 0.504 0.000 1.285 39 A HN 0.883 nan 8.150 nan 0.000 0.433 40 L N -1.804 119.503 121.223 0.141 0.000 2.415 40 L HA 0.989 5.329 4.340 -0.000 0.000 0.256 40 L C -1.464 175.510 176.870 0.173 0.000 1.010 40 L CA -1.034 53.856 54.840 0.084 0.000 0.826 40 L CB 1.728 43.808 42.059 0.034 0.000 1.405 40 L HN 1.000 nan 8.230 nan 0.000 0.410 41 V N 1.185 121.162 119.914 0.105 0.000 2.735 41 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 41 V C 0.129 176.249 176.094 0.044 0.000 1.061 41 V CA 0.249 62.625 62.300 0.127 0.000 0.913 41 V CB 2.448 34.318 31.823 0.079 0.000 1.005 41 V HN 1.152 nan 8.190 nan 0.000 0.428 42 S N 4.693 120.411 115.700 0.029 0.000 2.632 42 S HA 0.481 4.951 4.470 -0.000 0.000 0.267 42 S C -0.104 174.405 174.600 -0.151 0.000 1.276 42 S CA -0.478 57.688 58.200 -0.058 0.000 0.998 42 S CB 0.938 64.108 63.200 -0.050 0.000 0.953 42 S HN 0.944 nan 8.310 nan 0.000 0.547 43 K N 1.413 121.664 120.400 -0.248 0.000 2.489 43 K HA 0.125 4.445 4.320 -0.000 0.000 0.278 43 K C -0.214 176.176 176.600 -0.350 0.000 1.000 43 K CA 0.397 56.532 56.287 -0.255 0.000 1.012 43 K CB -0.165 32.220 32.500 -0.192 0.000 0.903 43 K HN 0.573 nan 8.250 nan 0.000 0.485 44 S N 3.432 119.029 115.700 -0.172 0.000 2.575 44 S HA 0.020 4.490 4.470 -0.000 0.000 0.295 44 S C 0.103 174.624 174.600 -0.133 0.000 1.267 44 S CA -0.178 57.947 58.200 -0.124 0.000 1.074 44 S CB -0.919 62.246 63.200 -0.059 0.000 0.829 44 S HN 0.732 nan 8.310 nan 0.000 0.497 45 C N 2.890 122.134 119.300 -0.093 0.000 2.595 45 C HA 0.968 5.428 4.460 -0.000 0.000 0.338 45 C C 0.396 175.439 174.990 0.089 0.000 1.219 45 C CA -0.855 58.179 59.018 0.026 0.000 1.811 45 C CB 0.841 28.658 27.740 0.129 0.000 2.313 45 C HN 0.800 nan 8.230 nan 0.000 0.499 46 T N -1.096 113.541 114.554 0.139 0.000 2.926 46 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 46 T C 0.760 175.546 174.700 0.143 0.000 1.054 46 T CA -0.236 61.920 62.100 0.093 0.000 1.015 46 T CB 1.280 70.188 68.868 0.066 0.000 1.167 46 T HN 0.696 nan 8.240 nan 0.000 0.526 47 S N 0.391 116.132 115.700 0.069 0.000 2.370 47 S HA 0.158 4.627 4.470 -0.000 0.000 0.226 47 S C 1.165 175.851 174.600 0.145 0.000 1.033 47 S CA 1.056 59.309 58.200 0.089 0.000 1.011 47 S CB -0.591 62.614 63.200 0.009 0.000 0.852 47 S HN 1.051 nan 8.310 nan 0.000 0.457 48 A N 1.479 124.362 122.820 0.105 0.000 2.320 48 A HA 0.680 5.000 4.320 -0.000 0.000 0.334 48 A C -2.796 174.852 177.584 0.107 0.000 1.147 48 A CA -2.034 50.061 52.037 0.097 0.000 0.820 48 A CB 0.293 19.330 19.000 0.062 0.000 1.218 48 A HN 0.069 nan 8.150 nan 0.000 0.482 49 P HA 0.230 nan 4.420 nan 0.000 0.267 49 P C -0.658 176.680 177.300 0.064 0.000 1.200 49 P CA 0.314 63.464 63.100 0.083 0.000 0.772 49 P CB 0.383 32.110 31.700 0.046 0.000 0.855 50 R N 1.641 122.179 120.500 0.063 0.000 2.628 50 R HA 0.229 4.569 4.340 -0.000 0.000 0.288 50 R C 0.133 176.454 176.300 0.034 0.000 0.980 50 R CA -0.619 55.508 56.100 0.046 0.000 0.891 50 R CB 1.475 31.805 30.300 0.049 0.000 1.188 50 R HN 0.326 nan 8.270 nan 0.000 0.450 51 D N 1.134 121.548 120.400 0.024 0.000 2.234 51 D HA 0.064 4.703 4.640 -0.000 0.000 0.205 51 D C 1.100 177.412 176.300 0.021 0.000 0.962 51 D CA 1.469 55.480 54.000 0.018 0.000 0.855 51 D CB 0.142 40.950 40.800 0.014 0.000 0.951 51 D HN 0.814 nan 8.370 nan 0.000 0.500 52 G N 0.322 109.137 108.800 0.025 0.000 2.681 52 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 52 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 52 G C -0.217 174.699 174.900 0.027 0.000 1.353 52 G CA -0.571 44.545 45.100 0.027 0.000 0.872 52 G HN 0.158 nan 8.290 nan 0.000 0.557 53 N N 1.437 120.156 118.700 0.031 0.000 2.424 53 N HA 0.554 5.294 4.740 -0.000 0.000 0.257 53 N C -2.268 173.262 175.510 0.033 0.000 1.250 53 N CA -0.909 52.160 53.050 0.033 0.000 0.946 53 N CB 0.179 38.690 38.487 0.040 0.000 1.175 53 N HN 0.384 nan 8.380 nan 0.000 0.477 54 P HA 0.101 nan 4.420 nan 0.000 0.271 54 P C -0.349 176.973 177.300 0.037 0.000 1.218 54 P CA 0.105 63.224 63.100 0.031 0.000 0.780 54 P CB 0.633 32.350 31.700 0.028 0.000 0.901 55 E N 3.147 123.368 120.200 0.034 0.000 2.349 55 E HA 0.227 4.577 4.350 -0.000 0.000 0.265 55 E C -1.872 174.750 176.600 0.036 0.000 1.064 55 E CA -1.700 54.723 56.400 0.039 0.000 0.886 55 E CB -0.061 29.659 29.700 0.034 0.000 1.036 55 E HN 0.426 nan 8.360 nan 0.000 0.413 56 P HA 0.064 nan 4.420 nan 0.000 0.275 56 P C -0.435 176.903 177.300 0.062 0.000 1.227 56 P CA 0.040 63.170 63.100 0.051 0.000 0.781 56 P CB 0.700 32.427 31.700 0.044 0.000 0.906 57 R N 1.425 121.977 120.500 0.086 0.000 2.541 57 R HA 0.235 4.575 4.340 -0.000 0.000 0.332 57 R C -0.771 175.626 176.300 0.162 0.000 0.951 57 R CA -0.426 55.735 56.100 0.101 0.000 1.136 57 R CB 0.280 30.632 30.300 0.087 0.000 1.449 57 R HN 0.424 nan 8.270 nan 0.000 0.531 58 Y N 1.383 121.696 120.300 0.021 0.000 2.433 58 Y HA 0.614 5.163 4.550 -0.000 0.000 0.337 58 Y C -1.559 174.340 175.900 -0.002 0.000 1.026 58 Y CA -1.088 57.023 58.100 0.018 0.000 1.037 58 Y CB 2.080 40.542 38.460 0.004 0.000 1.245 58 Y HN -0.122 nan 8.280 nan 0.000 0.443 59 M N 5.106 124.281 119.600 -0.708 0.000 2.378 59 M HA 0.656 5.136 4.480 -0.000 0.000 0.289 59 M C -1.226 174.538 176.300 -0.893 0.000 1.136 59 M CA -0.655 54.265 55.300 -0.634 0.000 0.917 59 M CB 1.755 34.210 32.600 -0.241 0.000 1.669 59 M HN 0.808 nan 8.290 nan 0.000 0.461 60 A N 2.802 125.099 122.820 -0.873 0.000 2.337 60 A HA 1.016 5.336 4.320 -0.000 0.000 0.331 60 A C -1.473 175.586 177.584 -0.875 0.000 1.137 60 A CA -0.331 51.351 52.037 -0.592 0.000 0.807 60 A CB 1.235 20.122 19.000 -0.189 0.000 1.250 60 A HN 0.683 nan 8.150 nan 0.000 0.468 61 F N -0.167 119.784 119.950 0.003 0.000 2.685 61 F HA 0.507 5.034 4.527 -0.000 0.000 0.315 61 F C -1.745 174.051 175.800 -0.007 0.000 1.126 61 F CA -1.578 56.428 58.000 0.010 0.000 0.950 61 F CB 1.508 40.533 39.000 0.041 0.000 1.360 61 F HN 0.368 nan 8.300 nan 0.000 0.469 62 P HA -0.112 nan 4.420 nan 0.000 0.216 62 P C 1.202 178.451 177.300 -0.085 0.000 1.150 62 P CA 1.588 64.700 63.100 0.020 0.000 0.843 62 P CB 0.237 31.939 31.700 0.003 0.000 0.787 63 L N -3.114 118.015 121.223 -0.157 0.000 2.607 63 L HA 0.353 4.693 4.340 -0.000 0.000 0.228 63 L C 1.246 177.822 176.870 -0.489 0.000 1.123 63 L CA 0.138 54.681 54.840 -0.495 0.000 0.890 63 L CB -0.294 41.227 42.059 -0.897 0.000 1.103 63 L HN 0.132 nan 8.230 nan 0.000 0.468 64 G N -0.250 108.546 108.800 -0.007 0.000 2.334 64 G HA2 0.074 4.034 3.960 -0.000 0.000 0.249 64 G HA3 0.074 4.034 3.960 -0.000 0.000 0.249 64 G C -1.256 173.845 174.900 0.334 0.000 1.327 64 G CA 0.009 45.260 45.100 0.251 0.000 0.979 64 G HN 0.103 nan 8.290 nan 0.000 0.471 65 S N -1.223 114.667 115.700 0.316 0.000 2.595 65 S HA 0.831 5.301 4.470 -0.000 0.000 0.281 65 S C -0.913 173.764 174.600 0.128 0.000 1.117 65 S CA -0.492 57.788 58.200 0.133 0.000 0.873 65 S CB 2.202 65.422 63.200 0.034 0.000 1.108 65 S HN 1.578 nan 8.310 nan 0.000 0.477 66 I N 1.968 122.540 120.570 0.004 0.000 2.545 66 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 66 I C -1.675 174.429 176.117 -0.020 0.000 1.040 66 I CA -0.666 60.645 61.300 0.017 0.000 1.068 66 I CB 1.821 39.837 38.000 0.027 0.000 1.251 66 I HN 1.086 nan 8.210 nan 0.000 0.424 67 N N 3.253 121.995 118.700 0.070 0.000 2.396 67 N HA 0.419 5.159 4.740 -0.000 0.000 0.275 67 N C -1.693 173.880 175.510 0.104 0.000 1.218 67 N CA -0.668 52.459 53.050 0.129 0.000 0.812 67 N CB 2.217 40.863 38.487 0.265 0.000 1.592 67 N HN 0.254 nan 8.380 nan 0.000 0.480 68 S N 1.780 117.541 115.700 0.102 0.000 2.235 68 S HA 0.237 4.707 4.470 -0.000 0.000 0.152 68 S C 0.518 175.164 174.600 0.077 0.000 1.649 68 S CA -0.654 57.596 58.200 0.083 0.000 1.277 68 S CB -0.269 62.979 63.200 0.080 0.000 1.299 68 S HN 0.591 nan 8.310 nan 0.000 0.388 69 M N 1.450 121.097 119.600 0.078 0.000 2.086 69 M HA 0.128 4.607 4.480 -0.000 0.000 0.261 69 M C 1.873 178.200 176.300 0.045 0.000 1.067 69 M CA 1.812 57.150 55.300 0.062 0.000 1.116 69 M CB -1.762 30.869 32.600 0.051 0.000 1.348 69 M HN 0.916 nan 8.290 nan 0.000 0.407 70 G N 0.552 109.376 108.800 0.039 0.000 2.171 70 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.238 70 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.238 70 G C 0.313 175.229 174.900 0.026 0.000 1.039 70 G CA 0.128 45.246 45.100 0.030 0.000 0.759 70 G HN 0.520 nan 8.290 nan 0.000 0.501 71 L N -1.974 119.263 121.223 0.022 0.000 3.597 71 L HA -0.124 4.216 4.340 -0.000 0.000 0.440 71 L C -1.461 175.429 176.870 0.033 0.000 1.277 71 L CA 0.493 55.346 54.840 0.021 0.000 0.852 71 L CB -1.292 40.778 42.059 0.019 0.000 1.708 71 L HN 0.408 nan 8.230 nan 0.000 0.885 72 P HA 0.181 nan 4.420 nan 0.000 0.271 72 P C -0.585 176.749 177.300 0.058 0.000 1.226 72 P CA 0.341 63.464 63.100 0.037 0.000 0.765 72 P CB 0.993 32.708 31.700 0.025 0.000 0.835 73 N N 1.298 120.053 118.700 0.091 0.000 2.859 73 N HA 0.195 4.935 4.740 -0.000 0.000 0.250 73 N C -0.044 175.576 175.510 0.185 0.000 1.341 73 N CA -0.938 52.225 53.050 0.189 0.000 0.881 73 N CB 0.303 38.920 38.487 0.215 0.000 1.516 73 N HN 0.016 nan 8.380 nan 0.000 0.503 74 L N 0.338 121.691 121.223 0.216 0.000 2.610 74 L HA 0.354 4.694 4.340 -0.000 0.000 0.232 74 L C 0.835 177.749 176.870 0.073 0.000 1.149 74 L CA 0.676 55.487 54.840 -0.048 0.000 0.872 74 L CB -1.267 40.471 42.059 -0.536 0.000 0.992 74 L HN 0.996 nan 8.230 nan 0.000 0.447 75 G N -0.869 108.104 108.800 0.289 0.000 2.719 75 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.686 75 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.686 75 G C -0.082 175.070 174.900 0.419 0.000 1.201 75 G CA -0.238 45.039 45.100 0.296 0.000 0.768 75 G HN 0.024 nan 8.290 nan 0.000 0.629 76 F N 1.254 121.364 119.950 0.267 0.000 2.154 76 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 76 F C 2.182 178.098 175.800 0.192 0.000 1.087 76 F CA 2.709 60.865 58.000 0.260 0.000 1.274 76 F CB 0.010 39.094 39.000 0.141 0.000 1.009 76 F HN 0.518 nan 8.300 nan 0.000 0.485 77 D N -0.007 120.429 120.400 0.060 0.000 2.133 77 D HA -0.258 4.381 4.640 -0.000 0.000 0.195 77 D C 2.066 178.277 176.300 -0.148 0.000 0.997 77 D CA 1.742 55.690 54.000 -0.087 0.000 0.840 77 D CB -0.891 39.935 40.800 0.042 0.000 0.947 77 D HN 0.428 nan 8.370 nan 0.000 0.452 78 F N 0.534 120.357 119.950 -0.212 0.000 2.113 78 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 78 F C 2.048 177.644 175.800 -0.339 0.000 1.103 78 F CA 1.296 59.106 58.000 -0.317 0.000 1.248 78 F CB -0.573 38.134 39.000 -0.487 0.000 0.999 78 F HN -0.081 nan 8.300 nan 0.000 0.475 79 Y N -0.149 120.020 120.300 -0.219 0.000 2.242 79 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 79 Y C 2.241 177.956 175.900 -0.308 0.000 1.137 79 Y CA 1.264 59.203 58.100 -0.268 0.000 1.181 79 Y CB -1.065 37.395 38.460 0.001 0.000 0.989 79 Y HN 0.192 nan 8.280 nan 0.000 0.527 80 L N 0.770 121.774 121.223 -0.366 0.000 2.046 80 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 80 L C 2.395 179.115 176.870 -0.250 0.000 1.077 80 L CA 1.839 56.443 54.840 -0.395 0.000 0.747 80 L CB -0.629 40.969 42.059 -0.768 0.000 0.896 80 L HN 0.125 nan 8.230 nan 0.000 0.432 81 K N -1.811 118.410 120.400 -0.297 0.000 2.057 81 K HA -0.278 4.041 4.320 -0.000 0.000 0.207 81 K C 2.290 178.743 176.600 -0.246 0.000 1.049 81 K CA 1.827 57.972 56.287 -0.236 0.000 0.931 81 K CB -0.469 31.899 32.500 -0.219 0.000 0.714 81 K HN 0.403 nan 8.250 nan 0.000 0.440 82 Y N 0.916 120.916 120.300 -0.500 0.000 2.128 82 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 82 Y C 2.057 177.871 175.900 -0.143 0.000 1.154 82 Y CA 1.918 59.789 58.100 -0.382 0.000 1.149 82 Y CB -0.540 37.603 38.460 -0.528 0.000 0.976 82 Y HN 0.173 nan 8.280 nan 0.000 0.505 83 A N -0.435 122.342 122.820 -0.072 0.000 1.902 83 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 83 A C 2.440 180.063 177.584 0.065 0.000 1.181 83 A CA 2.413 54.460 52.037 0.018 0.000 0.623 83 A CB -1.292 17.776 19.000 0.113 0.000 0.818 83 A HN 0.615 nan 8.150 nan 0.000 0.443 84 S N -0.834 114.854 115.700 -0.020 0.000 2.395 84 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 84 S C 1.130 175.718 174.600 -0.021 0.000 1.027 84 S CA 1.285 59.482 58.200 -0.005 0.000 0.965 84 S CB -0.165 63.014 63.200 -0.035 0.000 0.812 84 S HN 0.474 nan 8.310 nan 0.000 0.482 85 D N 0.490 120.840 120.400 -0.085 0.000 2.482 85 D HA 0.351 4.991 4.640 -0.000 0.000 0.251 85 D C 1.713 177.936 176.300 -0.130 0.000 1.073 85 D CA 0.345 54.294 54.000 -0.085 0.000 0.892 85 D CB 0.138 40.891 40.800 -0.079 0.000 1.202 85 D HN 0.349 nan 8.370 nan 0.000 0.496 86 L N -0.544 120.525 121.223 -0.256 0.000 2.467 86 L HA 0.153 4.493 4.340 -0.000 0.000 0.213 86 L C 1.099 177.680 176.870 -0.483 0.000 1.053 86 L CA -0.075 54.572 54.840 -0.322 0.000 0.847 86 L CB 0.052 41.948 42.059 -0.271 0.000 1.075 86 L HN 0.101 nan 8.230 nan 0.000 0.479 87 H N 1.863 120.394 119.070 -0.897 0.000 2.848 87 H HA -0.035 4.520 4.556 -0.000 0.000 0.341 87 H C -0.822 174.213 175.328 -0.488 0.000 1.060 87 H CA 0.049 55.578 56.048 -0.864 0.000 1.444 87 H CB 1.012 30.125 29.762 -1.082 0.000 1.446 87 H HN -0.025 nan 8.280 nan 0.000 0.583 88 D N 4.842 124.658 120.400 -0.973 0.000 2.441 88 D HA -0.014 4.625 4.640 -0.000 0.000 0.221 88 D C 0.201 176.069 176.300 -0.720 0.000 1.156 88 D CA -0.154 53.486 54.000 -0.602 0.000 0.896 88 D CB -0.249 40.331 40.800 -0.367 0.000 1.028 88 D HN 0.502 nan 8.370 nan 0.000 0.509 89 Y N 1.251 121.378 120.300 -0.289 0.000 2.497 89 Y HA -0.164 4.386 4.550 -0.000 0.000 0.292 89 Y C 2.608 178.457 175.900 -0.085 0.000 1.137 89 Y CA 0.960 59.011 58.100 -0.082 0.000 1.285 89 Y CB -0.053 38.417 38.460 0.016 0.000 0.991 89 Y HN 0.413 nan 8.280 nan 0.000 0.556 90 S N -0.646 115.055 115.700 0.001 0.000 2.447 90 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 90 S C 1.833 176.409 174.600 -0.041 0.000 1.006 90 S CA 0.596 58.785 58.200 -0.017 0.000 0.957 90 S CB -0.021 63.161 63.200 -0.030 0.000 0.773 90 S HN 0.231 nan 8.310 nan 0.000 0.507 91 K N 1.835 122.182 120.400 -0.088 0.000 2.021 91 K HA 0.160 4.479 4.320 -0.000 0.000 0.205 91 K C 0.772 177.356 176.600 -0.026 0.000 1.047 91 K CA 1.177 57.423 56.287 -0.069 0.000 0.943 91 K CB -0.196 32.238 32.500 -0.110 0.000 0.725 91 K HN 0.806 nan 8.250 nan 0.000 0.439 92 K N -0.444 119.959 120.400 0.004 0.000 2.660 92 K HA 0.325 4.645 4.320 -0.000 0.000 0.285 92 K C -3.290 173.371 176.600 0.102 0.000 0.997 92 K CA -1.532 54.775 56.287 0.032 0.000 0.861 92 K CB 1.408 33.938 32.500 0.051 0.000 1.469 92 K HN -0.303 nan 8.250 nan 0.000 0.395 93 P HA 0.104 nan 4.420 nan 0.000 0.269 93 P C -1.144 176.116 177.300 -0.066 0.000 1.215 93 P CA -0.537 62.520 63.100 -0.072 0.000 0.780 93 P CB 0.402 31.834 31.700 -0.447 0.000 0.898 94 L N 3.487 124.601 121.223 -0.181 0.000 2.322 94 L HA 0.574 4.914 4.340 -0.000 0.000 0.281 94 L C -1.400 175.342 176.870 -0.213 0.000 1.014 94 L CA -0.336 54.361 54.840 -0.238 0.000 0.815 94 L CB 0.400 42.139 42.059 -0.534 0.000 1.247 94 L HN 0.122 nan 8.230 nan 0.000 0.421 95 F N 5.072 125.032 119.950 0.017 0.000 2.450 95 F HA 0.551 5.078 4.527 -0.000 0.000 0.332 95 F C -0.222 175.626 175.800 0.079 0.000 1.093 95 F CA -0.482 57.572 58.000 0.089 0.000 1.003 95 F CB 1.651 40.722 39.000 0.117 0.000 1.151 95 F HN 0.335 nan 8.300 nan 0.000 0.474 96 L N 2.572 123.960 121.223 0.276 0.000 2.305 96 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 96 L C -0.261 176.710 176.870 0.169 0.000 1.013 96 L CA -0.293 54.659 54.840 0.186 0.000 0.819 96 L CB 1.296 43.465 42.059 0.183 0.000 1.227 96 L HN 0.631 nan 8.230 nan 0.000 0.417 97 S N 6.034 121.784 115.700 0.084 0.000 2.480 97 S HA 0.609 5.078 4.470 -0.000 0.000 0.286 97 S C -0.413 174.191 174.600 0.008 0.000 1.180 97 S CA -0.754 57.476 58.200 0.050 0.000 1.075 97 S CB 0.552 63.760 63.200 0.013 0.000 0.996 97 S HN 0.532 nan 8.310 nan 0.000 0.487 98 I N 1.928 122.501 120.570 0.006 0.000 2.530 98 I HA 0.736 4.906 4.170 -0.000 0.000 0.297 98 I C -0.278 175.822 176.117 -0.028 0.000 1.011 98 I CA -0.520 60.772 61.300 -0.012 0.000 1.107 98 I CB 2.296 40.266 38.000 -0.050 0.000 1.285 98 I HN 0.515 nan 8.210 nan 0.000 0.436 99 S N 4.090 119.777 115.700 -0.021 0.000 2.407 99 S HA 0.493 4.963 4.470 -0.000 0.000 0.166 99 S C 0.148 174.748 174.600 -0.000 0.000 1.445 99 S CA -0.361 57.832 58.200 -0.011 0.000 1.260 99 S CB -0.177 63.013 63.200 -0.016 0.000 1.401 99 S HN 1.120 nan 8.310 nan 0.000 0.379 100 G N 1.191 109.983 108.800 -0.012 0.000 2.559 100 G HA2 0.287 4.247 3.960 -0.000 0.000 0.235 100 G HA3 0.287 4.247 3.960 -0.000 0.000 0.235 100 G C 0.665 175.585 174.900 0.033 0.000 1.266 100 G CA -0.387 44.703 45.100 -0.017 0.000 0.847 100 G HN 0.662 nan 8.290 nan 0.000 0.583 101 L N 0.771 122.006 121.223 0.019 0.000 2.611 101 L HA 0.217 4.557 4.340 -0.000 0.000 0.229 101 L C 1.077 177.983 176.870 0.061 0.000 1.137 101 L CA 0.286 55.151 54.840 0.040 0.000 0.901 101 L CB -0.732 41.339 42.059 0.020 0.000 1.098 101 L HN 0.623 nan 8.230 nan 0.000 0.456 102 S N -3.295 112.421 115.700 0.027 0.000 2.588 102 S HA 0.183 4.653 4.470 -0.000 0.000 0.269 102 S C 0.156 174.578 174.600 -0.296 0.000 1.157 102 S CA -0.474 57.705 58.200 -0.035 0.000 0.824 102 S CB 2.002 65.166 63.200 -0.060 0.000 1.126 102 S HN -0.237 nan 8.310 nan 0.000 0.464 103 V N 1.274 120.821 119.914 -0.612 0.000 2.343 103 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 103 V C 2.194 178.029 176.094 -0.431 0.000 1.051 103 V CA 2.768 64.530 62.300 -0.896 0.000 1.036 103 V CB -1.082 30.229 31.823 -0.852 0.000 0.654 103 V HN 0.949 nan 8.190 nan 0.000 0.451 104 E N 0.127 120.165 120.200 -0.269 0.000 2.085 104 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 104 E C 2.166 178.661 176.600 -0.175 0.000 0.994 104 E CA 1.787 58.078 56.400 -0.181 0.000 0.801 104 E CB -0.281 29.347 29.700 -0.120 0.000 0.743 104 E HN 0.803 nan 8.360 nan 0.000 0.453 105 E N 0.295 120.394 120.200 -0.167 0.000 2.072 105 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 105 E C 1.652 178.131 176.600 -0.202 0.000 0.985 105 E CA 0.993 57.302 56.400 -0.151 0.000 0.801 105 E CB 0.055 29.693 29.700 -0.103 0.000 0.750 105 E HN 0.158 nan 8.360 nan 0.000 0.452 106 N N 0.289 118.854 118.700 -0.224 0.000 2.120 106 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 106 N C 1.937 177.282 175.510 -0.276 0.000 1.024 106 N CA 1.161 54.061 53.050 -0.249 0.000 0.852 106 N CB -0.290 38.056 38.487 -0.235 0.000 1.003 106 N HN 0.073 nan 8.380 nan 0.000 0.424 107 V N 1.784 121.547 119.914 -0.252 0.000 2.343 107 V HA -0.218 3.901 4.120 -0.000 0.000 0.247 107 V C 2.462 178.446 176.094 -0.184 0.000 1.051 107 V CA 1.804 63.981 62.300 -0.205 0.000 1.036 107 V CB -0.955 30.766 31.823 -0.170 0.000 0.654 107 V HN 0.292 nan 8.190 nan 0.000 0.451 108 A N -0.642 122.065 122.820 -0.189 0.000 1.908 108 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 108 A C 2.247 179.666 177.584 -0.276 0.000 1.181 108 A CA 2.415 54.346 52.037 -0.178 0.000 0.627 108 A CB -0.477 18.431 19.000 -0.153 0.000 0.818 108 A HN 0.506 nan 8.150 nan 0.000 0.445 109 M N -0.282 119.047 119.600 -0.451 0.000 2.132 109 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 109 M C 2.233 178.240 176.300 -0.488 0.000 1.065 109 M CA 1.829 56.601 55.300 -0.879 0.000 1.122 109 M CB -0.506 31.468 32.600 -1.043 0.000 1.365 109 M HN 0.471 nan 8.290 nan 0.000 0.411 110 V N -1.544 118.187 119.914 -0.304 0.000 2.626 110 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 110 V C 2.052 178.199 176.094 0.088 0.000 1.067 110 V CA 1.460 63.666 62.300 -0.157 0.000 1.081 110 V CB -0.976 30.644 31.823 -0.338 0.000 0.686 110 V HN 0.393 nan 8.190 nan 0.000 0.468 111 R N 0.376 120.882 120.500 0.010 0.000 2.096 111 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 111 R C 2.583 178.944 176.300 0.101 0.000 1.127 111 R CA 1.961 58.094 56.100 0.055 0.000 0.968 111 R CB -0.324 29.979 30.300 0.006 0.000 0.861 111 R HN 0.510 nan 8.270 nan 0.000 0.440 112 R N -0.072 120.503 120.500 0.125 0.000 2.161 112 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 112 R C 2.071 178.560 176.300 0.315 0.000 1.055 112 R CA 0.314 56.552 56.100 0.231 0.000 0.996 112 R CB -0.123 30.387 30.300 0.349 0.000 0.901 112 R HN 0.071 nan 8.270 nan 0.000 0.456 113 L N 0.820 122.275 121.223 0.385 0.000 2.109 113 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 113 L C 2.143 179.217 176.870 0.340 0.000 1.086 113 L CA 1.577 56.656 54.840 0.399 0.000 0.760 113 L CB -0.602 41.695 42.059 0.396 0.000 0.910 113 L HN 0.100 nan 8.230 nan 0.000 0.437 114 A N 1.000 124.015 122.820 0.326 0.000 1.869 114 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 114 A C 0.049 177.650 177.584 0.029 0.000 1.203 114 A CA 2.335 54.424 52.037 0.088 0.000 0.638 114 A CB -2.336 16.652 19.000 -0.020 0.000 0.831 114 A HN 0.498 nan 8.150 nan 0.000 0.450 115 P HA -0.096 nan 4.420 nan 0.000 0.218 115 P C 1.560 178.872 177.300 0.021 0.000 1.148 115 P CA 1.583 64.696 63.100 0.021 0.000 0.822 115 P CB -0.278 31.439 31.700 0.029 0.000 0.784 116 V N 0.588 120.536 119.914 0.056 0.000 2.453 116 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 116 V C 2.826 178.943 176.094 0.039 0.000 1.048 116 V CA 1.906 64.232 62.300 0.044 0.000 1.049 116 V CB -1.713 30.150 31.823 0.065 0.000 0.672 116 V HN 0.091 nan 8.190 nan 0.000 0.457 117 A N -0.398 122.473 122.820 0.085 0.000 1.908 117 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 117 A C 2.195 179.777 177.584 -0.003 0.000 1.181 117 A CA 2.062 54.144 52.037 0.075 0.000 0.627 117 A CB -0.507 18.577 19.000 0.141 0.000 0.818 117 A HN 0.612 nan 8.150 nan 0.000 0.445 118 Q N -1.266 118.516 119.800 -0.030 0.000 2.084 118 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 118 Q C 2.142 178.106 176.000 -0.060 0.000 0.978 118 Q CA 1.737 57.510 55.803 -0.050 0.000 0.844 118 Q CB -0.117 28.590 28.738 -0.052 0.000 0.898 118 Q HN 0.750 nan 8.270 nan 0.000 0.426 119 E N 0.375 120.539 120.200 -0.061 0.000 2.086 119 E HA -0.095 4.254 4.350 -0.000 0.000 0.190 119 E C 1.333 177.845 176.600 -0.147 0.000 0.975 119 E CA 1.121 57.471 56.400 -0.084 0.000 0.813 119 E CB 0.348 30.011 29.700 -0.063 0.000 0.768 119 E HN -0.016 nan 8.360 nan 0.000 0.457 120 K N -1.465 118.821 120.400 -0.190 0.000 2.370 120 K HA 0.283 4.603 4.320 -0.000 0.000 0.194 120 K C 0.979 177.280 176.600 -0.498 0.000 1.070 120 K CA 0.709 56.739 56.287 -0.428 0.000 0.998 120 K CB 1.005 33.246 32.500 -0.432 0.000 0.911 120 K HN 0.246 nan 8.250 nan 0.000 0.533 121 G N 2.051 110.738 108.800 -0.189 0.000 2.136 121 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 121 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 121 G C 0.222 175.179 174.900 0.095 0.000 0.989 121 G CA 0.390 45.487 45.100 -0.005 0.000 0.682 121 G HN 0.192 nan 8.290 nan 0.000 0.522 122 V N 0.478 120.435 119.914 0.073 0.000 2.788 122 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 122 V C 0.779 176.929 176.094 0.092 0.000 1.069 122 V CA 0.392 62.776 62.300 0.141 0.000 1.173 122 V CB 0.850 32.798 31.823 0.210 0.000 0.925 122 V HN 0.362 nan 8.190 nan 0.000 0.492 123 L N 6.741 127.947 121.223 -0.029 0.000 2.313 123 L HA 0.457 4.797 4.340 -0.000 0.000 0.283 123 L C -0.393 176.666 176.870 0.314 0.000 1.013 123 L CA -0.744 54.139 54.840 0.071 0.000 0.816 123 L CB 1.623 43.486 42.059 -0.327 0.000 1.236 123 L HN 0.612 nan 8.230 nan 0.000 0.419 124 L N 3.822 125.281 121.223 0.394 0.000 2.360 124 L HA 0.253 4.593 4.340 -0.000 0.000 0.276 124 L C 0.002 177.126 176.870 0.423 0.000 1.121 124 L CA 0.481 55.493 54.840 0.287 0.000 0.845 124 L CB 0.783 42.819 42.059 -0.039 0.000 1.143 124 L HN 0.602 nan 8.230 nan 0.000 0.452 125 E N 4.760 125.175 120.200 0.360 0.000 2.114 125 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 125 E C -1.447 175.205 176.600 0.087 0.000 0.896 125 E CA -0.900 55.660 56.400 0.267 0.000 0.750 125 E CB 1.170 31.080 29.700 0.351 0.000 1.121 125 E HN 0.652 nan 8.360 nan 0.000 0.413 126 L N 5.377 126.618 121.223 0.031 0.000 2.281 126 L HA 0.314 4.654 4.340 -0.000 0.000 0.285 126 L C -0.609 176.247 176.870 -0.023 0.000 1.074 126 L CA -0.229 54.604 54.840 -0.012 0.000 0.817 126 L CB 0.761 42.822 42.059 0.004 0.000 1.168 126 L HN 0.414 nan 8.230 nan 0.000 0.434 127 N N 5.385 124.068 118.700 -0.028 0.000 2.415 127 N HA 0.187 4.927 4.740 -0.000 0.000 0.246 127 N C -0.230 175.238 175.510 -0.072 0.000 1.078 127 N CA -0.012 53.010 53.050 -0.048 0.000 0.942 127 N CB 0.455 38.918 38.487 -0.039 0.000 1.140 127 N HN 0.774 nan 8.380 nan 0.000 0.501 128 L N 2.078 123.233 121.223 -0.114 0.000 2.872 128 L HA 0.192 4.532 4.340 -0.000 0.000 0.245 128 L C 0.430 177.162 176.870 -0.231 0.000 1.211 128 L CA -0.017 54.713 54.840 -0.183 0.000 1.013 128 L CB -0.049 41.899 42.059 -0.184 0.000 1.326 128 L HN 0.546 nan 8.230 nan 0.000 0.525 129 S N -2.802 112.780 115.700 -0.197 0.000 3.101 129 S HA 0.038 4.508 4.470 -0.000 0.000 0.252 129 S C 0.049 174.544 174.600 -0.175 0.000 0.920 129 S CA -0.567 57.485 58.200 -0.247 0.000 1.158 129 S CB -0.493 62.551 63.200 -0.259 0.000 1.125 129 S HN 0.260 nan 8.310 nan 0.000 0.608 130 C N 5.315 124.540 119.300 -0.124 0.000 2.657 130 C HA 0.450 4.910 4.460 -0.000 0.000 0.404 130 C C -1.397 173.548 174.990 -0.075 0.000 1.369 130 C CA -0.953 58.020 59.018 -0.075 0.000 1.665 130 C CB 0.236 27.947 27.740 -0.048 0.000 2.453 130 C HN 0.511 nan 8.230 nan 0.000 0.599 131 P HA 0.195 nan 4.420 nan 0.000 0.272 131 P C 0.086 177.392 177.300 0.010 0.000 1.408 131 P CA 0.493 63.579 63.100 -0.024 0.000 0.996 131 P CB 0.098 31.795 31.700 -0.005 0.000 1.481 132 N N -0.801 117.906 118.700 0.010 0.000 2.159 132 N HA 0.092 4.832 4.740 -0.000 0.000 0.217 132 N C -0.100 175.423 175.510 0.022 0.000 1.223 132 N CA 0.109 53.176 53.050 0.028 0.000 0.896 132 N CB 1.215 39.726 38.487 0.039 0.000 1.064 132 N HN -0.038 nan 8.380 nan 0.000 0.518 133 V N 3.676 123.596 119.914 0.009 0.000 2.432 133 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 133 V C -2.097 174.000 176.094 0.004 0.000 1.046 133 V CA -1.497 60.809 62.300 0.009 0.000 0.945 133 V CB 1.117 32.944 31.823 0.006 0.000 0.992 133 V HN -0.073 nan 8.190 nan 0.000 0.471 134 P HA 0.184 nan 4.420 nan 0.000 0.264 134 P C 0.964 178.260 177.300 -0.007 0.000 1.193 134 P CA 1.207 64.306 63.100 -0.003 0.000 0.763 134 P CB 0.512 32.213 31.700 0.001 0.000 0.810 135 G N 1.941 110.732 108.800 -0.015 0.000 2.162 135 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 135 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 135 G C 0.039 174.934 174.900 -0.009 0.000 0.976 135 G CA -0.185 44.907 45.100 -0.014 0.000 0.655 135 G HN 0.518 nan 8.290 nan 0.000 0.533 136 K N 1.421 121.815 120.400 -0.010 0.000 2.478 136 K HA 0.363 4.683 4.320 -0.000 0.000 0.236 136 K C -2.297 174.289 176.600 -0.023 0.000 1.021 136 K CA -1.465 54.816 56.287 -0.010 0.000 1.010 136 K CB 2.280 34.777 32.500 -0.004 0.000 1.331 136 K HN 0.263 nan 8.250 nan 0.000 0.470 137 P HA 0.063 nan 4.420 nan 0.000 0.272 137 P C -0.457 176.799 177.300 -0.073 0.000 1.223 137 P CA -0.290 62.792 63.100 -0.029 0.000 0.784 137 P CB 0.741 32.432 31.700 -0.015 0.000 0.923 138 Q N 0.608 120.348 119.800 -0.100 0.000 2.239 138 Q HA 0.027 4.367 4.340 -0.000 0.000 0.286 138 Q C 1.365 177.213 176.000 -0.254 0.000 1.102 138 Q CA -0.298 55.361 55.803 -0.239 0.000 0.936 138 Q CB 0.379 28.833 28.738 -0.473 0.000 1.127 138 Q HN 0.184 nan 8.270 nan 0.000 0.380 139 V N 2.805 122.543 119.914 -0.293 0.000 2.282 139 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 139 V C 1.788 177.705 176.094 -0.294 0.000 1.057 139 V CA 2.397 64.476 62.300 -0.369 0.000 1.032 139 V CB -0.634 30.790 31.823 -0.666 0.000 0.645 139 V HN 0.943 nan 8.190 nan 0.000 0.447 140 A N -2.118 120.536 122.820 -0.276 0.000 2.235 140 A HA -0.056 4.264 4.320 -0.000 0.000 0.208 140 A C 1.732 179.284 177.584 -0.053 0.000 1.172 140 A CA 0.532 52.499 52.037 -0.116 0.000 0.786 140 A CB -0.544 18.427 19.000 -0.048 0.000 0.804 140 A HN 0.584 nan 8.150 nan 0.000 0.479 141 Y N -0.294 119.860 120.300 -0.244 0.000 2.490 141 Y HA 0.137 4.687 4.550 -0.000 0.000 0.281 141 Y C 0.350 175.933 175.900 -0.527 0.000 1.174 141 Y CA -0.625 57.259 58.100 -0.359 0.000 1.295 141 Y CB 0.163 38.485 38.460 -0.230 0.000 1.062 141 Y HN 0.311 nan 8.280 nan 0.000 0.522 142 D N -0.632 119.600 120.400 -0.279 0.000 2.454 142 D HA 0.120 4.760 4.640 -0.000 0.000 0.247 142 D C 0.326 176.525 176.300 -0.167 0.000 1.129 142 D CA -0.420 53.438 54.000 -0.236 0.000 0.877 142 D CB 0.102 40.838 40.800 -0.107 0.000 1.082 142 D HN -0.105 nan 8.370 nan 0.000 0.537 143 F N 1.674 121.655 119.950 0.052 0.000 2.234 143 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 143 F C 2.262 178.102 175.800 0.067 0.000 1.087 143 F CA 0.589 58.626 58.000 0.061 0.000 1.340 143 F CB -0.256 38.775 39.000 0.051 0.000 1.031 143 F HN 0.375 nan 8.300 nan 0.000 0.500 144 E N 0.672 121.000 120.200 0.213 0.000 2.072 144 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 144 E C 2.237 178.919 176.600 0.138 0.000 0.982 144 E CA 1.231 57.728 56.400 0.161 0.000 0.803 144 E CB -0.501 29.273 29.700 0.122 0.000 0.755 144 E HN 0.187 nan 8.360 nan 0.000 0.453 145 A N 0.685 123.559 122.820 0.091 0.000 1.902 145 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 145 A C 2.378 180.001 177.584 0.066 0.000 1.181 145 A CA 1.931 54.018 52.037 0.084 0.000 0.623 145 A CB -0.696 18.298 19.000 -0.011 0.000 0.818 145 A HN 0.448 nan 8.150 nan 0.000 0.443 146 M N -0.826 118.781 119.600 0.011 0.000 2.108 146 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 146 M C 2.321 178.680 176.300 0.099 0.000 1.066 146 M CA 2.203 57.510 55.300 0.011 0.000 1.107 146 M CB -0.177 32.482 32.600 0.098 0.000 1.356 146 M HN 0.487 nan 8.290 nan 0.000 0.406 147 R N -0.819 119.792 120.500 0.185 0.000 2.083 147 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 147 R C 1.803 178.225 176.300 0.202 0.000 1.137 147 R CA 2.309 58.563 56.100 0.257 0.000 0.951 147 R CB -0.548 29.931 30.300 0.298 0.000 0.851 147 R HN 0.392 nan 8.270 nan 0.000 0.434 148 T N 0.205 114.875 114.554 0.192 0.000 2.684 148 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 148 T C 1.449 176.232 174.700 0.138 0.000 1.036 148 T CA 1.671 63.871 62.100 0.167 0.000 1.148 148 T CB -0.447 68.522 68.868 0.169 0.000 0.863 148 T HN 0.276 nan 8.240 nan 0.000 0.436 149 Y N 1.290 121.560 120.300 -0.050 0.000 2.128 149 Y HA -0.028 4.522 4.550 -0.000 0.000 0.284 149 Y C 2.250 178.050 175.900 -0.167 0.000 1.154 149 Y CA 0.675 58.717 58.100 -0.097 0.000 1.149 149 Y CB -0.681 37.724 38.460 -0.091 0.000 0.976 149 Y HN 0.163 nan 8.280 nan 0.000 0.505 150 L N -0.767 120.385 121.223 -0.117 0.000 2.109 150 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 150 L C 2.353 178.948 176.870 -0.458 0.000 1.086 150 L CA 1.180 55.734 54.840 -0.477 0.000 0.760 150 L CB -0.581 40.767 42.059 -1.185 0.000 0.910 150 L HN 0.261 nan 8.230 nan 0.000 0.437 151 Q N -0.354 119.343 119.800 -0.172 0.000 2.050 151 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 151 Q C 2.289 178.340 176.000 0.084 0.000 0.980 151 Q CA 1.560 57.482 55.803 0.199 0.000 0.840 151 Q CB -0.082 28.820 28.738 0.274 0.000 0.898 151 Q HN 0.556 nan 8.270 nan 0.000 0.424 152 Q N -0.311 119.490 119.800 0.001 0.000 2.083 152 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 152 Q C 2.249 178.200 176.000 -0.080 0.000 0.969 152 Q CA 1.186 56.964 55.803 -0.042 0.000 0.838 152 Q CB 0.100 28.780 28.738 -0.097 0.000 0.900 152 Q HN 0.214 nan 8.270 nan 0.000 0.436 153 V N 0.511 120.340 119.914 -0.140 0.000 2.358 153 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 153 V C 2.216 178.209 176.094 -0.168 0.000 1.047 153 V CA 1.781 63.934 62.300 -0.246 0.000 1.035 153 V CB -0.455 31.109 31.823 -0.431 0.000 0.658 153 V HN 0.282 nan 8.190 nan 0.000 0.452 154 S N 0.051 115.748 115.700 -0.005 0.000 2.359 154 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 154 S C 1.886 176.574 174.600 0.147 0.000 1.035 154 S CA 1.937 60.261 58.200 0.206 0.000 1.018 154 S CB -0.444 62.970 63.200 0.356 0.000 0.876 154 S HN 0.432 nan 8.310 nan 0.000 0.448 155 L N 1.522 122.806 121.223 0.100 0.000 2.046 155 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 155 L C 2.302 179.199 176.870 0.046 0.000 1.077 155 L CA 1.905 56.789 54.840 0.073 0.000 0.747 155 L CB -0.916 41.178 42.059 0.058 0.000 0.896 155 L HN 0.256 nan 8.230 nan 0.000 0.432 156 A N -2.163 120.671 122.820 0.023 0.000 1.970 156 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 156 A C 2.144 179.771 177.584 0.072 0.000 1.170 156 A CA 1.456 53.503 52.037 0.017 0.000 0.645 156 A CB -0.770 18.212 19.000 -0.030 0.000 0.816 156 A HN 0.564 nan 8.150 nan 0.000 0.447 157 Y N -0.389 119.855 120.300 -0.093 0.000 2.266 157 Y HA 0.300 4.850 4.550 -0.000 0.000 0.294 157 Y C 1.856 177.751 175.900 -0.009 0.000 1.127 157 Y CA 0.937 58.985 58.100 -0.086 0.000 1.140 157 Y CB -0.335 38.002 38.460 -0.206 0.000 1.071 157 Y HN 0.476 nan 8.280 nan 0.000 0.525 158 G N 0.792 109.623 108.800 0.052 0.000 2.166 158 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 158 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 158 G C -0.235 174.629 174.900 -0.059 0.000 0.986 158 G CA 0.702 45.805 45.100 0.006 0.000 0.683 158 G HN 0.381 nan 8.290 nan 0.000 0.527 159 L N 0.201 121.345 121.223 -0.131 0.000 2.327 159 L HA 0.591 4.931 4.340 -0.000 0.000 0.258 159 L C -2.014 175.007 176.870 0.252 0.000 1.024 159 L CA -2.782 51.981 54.840 -0.128 0.000 0.825 159 L CB 2.363 44.088 42.059 -0.557 0.000 1.386 159 L HN -0.166 nan 8.230 nan 0.000 0.417 160 P HA 0.131 nan 4.420 nan 0.000 0.268 160 P C -1.297 176.329 177.300 0.544 0.000 1.205 160 P CA 0.330 63.620 63.100 0.317 0.000 0.771 160 P CB 0.330 32.166 31.700 0.226 0.000 0.858 161 F N -0.491 119.569 119.950 0.183 0.000 2.745 161 F HA 0.837 5.364 4.527 -0.000 0.000 0.316 161 F C -0.652 174.936 175.800 -0.353 0.000 1.155 161 F CA -1.063 56.982 58.000 0.074 0.000 0.937 161 F CB 0.913 39.929 39.000 0.027 0.000 1.361 161 F HN 0.457 nan 8.300 nan 0.000 0.472 162 G N -0.020 108.311 108.800 -0.783 0.000 2.714 162 G HA2 0.665 4.625 3.960 -0.000 0.000 0.292 162 G HA3 0.665 4.625 3.960 -0.000 0.000 0.292 162 G C -2.282 172.145 174.900 -0.790 0.000 1.308 162 G CA -1.235 42.760 45.100 -1.841 0.000 0.964 162 G HN 0.736 nan 8.290 nan 0.000 0.484 163 V N 0.297 119.810 119.914 -0.669 0.000 2.577 163 V HA 0.433 4.553 4.120 -0.000 0.000 0.303 163 V C -0.452 175.512 176.094 -0.217 0.000 1.042 163 V CA -1.025 61.102 62.300 -0.288 0.000 0.872 163 V CB 1.774 33.462 31.823 -0.224 0.000 0.998 163 V HN 0.732 nan 8.190 nan 0.000 0.423 164 K N 5.545 125.871 120.400 -0.122 0.000 2.284 164 K HA 0.497 4.817 4.320 -0.000 0.000 0.287 164 K C -0.410 176.112 176.600 -0.130 0.000 1.081 164 K CA -0.064 56.168 56.287 -0.092 0.000 0.910 164 K CB 0.399 32.870 32.500 -0.047 0.000 1.088 164 K HN 0.490 nan 8.250 nan 0.000 0.478 165 M N 6.317 125.824 119.600 -0.155 0.000 2.367 165 M HA 0.403 4.883 4.480 -0.000 0.000 0.339 165 M C -2.169 174.010 176.300 -0.201 0.000 1.177 165 M CA -2.720 52.471 55.300 -0.182 0.000 1.068 165 M CB 1.077 33.526 32.600 -0.252 0.000 1.602 165 M HN 0.478 nan 8.290 nan 0.000 0.457 166 P HA 0.341 nan 4.420 nan 0.000 0.276 166 P C -2.768 174.324 177.300 -0.347 0.000 1.252 166 P CA -1.454 61.410 63.100 -0.394 0.000 0.802 166 P CB -0.390 30.819 31.700 -0.818 0.000 1.035 167 P HA 0.170 nan 4.420 nan 0.000 0.275 167 P C -1.023 176.049 177.300 -0.380 0.000 1.227 167 P CA 0.378 63.361 63.100 -0.195 0.000 0.781 167 P CB 0.237 31.845 31.700 -0.153 0.000 0.906 168 Y N 0.809 121.064 120.300 -0.075 0.000 2.567 168 Y HA 0.470 5.020 4.550 -0.000 0.000 0.333 168 Y C 0.859 176.331 175.900 -0.713 0.000 1.106 168 Y CA -0.483 57.529 58.100 -0.146 0.000 1.157 168 Y CB 1.192 39.721 38.460 0.115 0.000 1.277 168 Y HN 0.211 nan 8.280 nan 0.000 0.490 169 F N -0.512 119.472 119.950 0.056 0.000 2.859 169 F HA 0.232 4.759 4.527 -0.000 0.000 0.324 169 F C -0.515 175.161 175.800 -0.207 0.000 1.158 169 F CA -0.360 57.616 58.000 -0.040 0.000 1.147 169 F CB 0.940 39.955 39.000 0.026 0.000 1.137 169 F HN 0.323 nan 8.300 nan 0.000 0.516 170 D N 0.582 120.765 120.400 -0.361 0.000 2.970 170 D HA 0.248 4.888 4.640 -0.000 0.000 0.230 170 D C 0.855 176.804 176.300 -0.586 0.000 1.276 170 D CA -0.253 53.506 54.000 -0.402 0.000 0.910 170 D CB 1.547 42.004 40.800 -0.570 0.000 1.590 170 D HN -0.140 nan 8.370 nan 0.000 0.551 171 I N 2.624 122.999 120.570 -0.325 0.000 2.208 171 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 171 I C 2.417 178.460 176.117 -0.122 0.000 1.097 171 I CA 1.303 62.525 61.300 -0.130 0.000 1.363 171 I CB -1.566 36.436 38.000 0.005 0.000 1.051 171 I HN 0.538 nan 8.210 nan 0.000 0.413 172 A N 0.026 122.747 122.820 -0.165 0.000 1.940 172 A HA -0.230 4.089 4.320 -0.000 0.000 0.219 172 A C 2.179 179.731 177.584 -0.053 0.000 1.176 172 A CA 1.589 53.562 52.037 -0.108 0.000 0.631 172 A CB -1.126 17.813 19.000 -0.102 0.000 0.814 172 A HN 0.548 nan 8.150 nan 0.000 0.446 173 H N -2.397 116.577 119.070 -0.160 0.000 2.363 173 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 173 H C 1.859 176.975 175.328 -0.353 0.000 1.074 173 H CA 1.076 57.025 56.048 -0.166 0.000 1.354 173 H CB -0.142 29.613 29.762 -0.012 0.000 1.397 173 H HN 0.514 nan 8.280 nan 0.000 0.516 174 F N 1.574 121.417 119.950 -0.178 0.000 2.095 174 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 174 F C 2.126 177.662 175.800 -0.440 0.000 1.104 174 F CA 1.072 58.827 58.000 -0.409 0.000 1.232 174 F CB -0.692 38.108 39.000 -0.332 0.000 0.987 174 F HN 0.147 nan 8.300 nan 0.000 0.475 175 D N -0.500 119.846 120.400 -0.091 0.000 2.104 175 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 175 D C 2.309 178.477 176.300 -0.220 0.000 0.994 175 D CA 2.088 56.000 54.000 -0.145 0.000 0.830 175 D CB -0.839 39.901 40.800 -0.101 0.000 0.959 175 D HN 0.208 nan 8.370 nan 0.000 0.452 176 T N 0.650 115.016 114.554 -0.314 0.000 2.737 176 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 176 T C 2.028 176.376 174.700 -0.586 0.000 1.038 176 T CA 1.459 63.250 62.100 -0.515 0.000 1.144 176 T CB -0.339 68.045 68.868 -0.806 0.000 0.866 176 T HN 0.187 nan 8.240 nan 0.000 0.434 177 A N 1.605 124.077 122.820 -0.579 0.000 1.883 177 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 177 A C 2.636 180.285 177.584 0.109 0.000 1.186 177 A CA 1.957 53.906 52.037 -0.148 0.000 0.624 177 A CB -1.156 17.854 19.000 0.016 0.000 0.822 177 A HN 0.508 nan 8.150 nan 0.000 0.444 178 A N -0.370 122.461 122.820 0.018 0.000 1.930 178 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 178 A C 2.472 180.067 177.584 0.018 0.000 1.175 178 A CA 1.920 54.001 52.037 0.074 0.000 0.627 178 A CB -0.916 17.965 19.000 -0.199 0.000 0.815 178 A HN 1.050 nan 8.150 nan 0.000 0.443 179 A N -0.464 122.316 122.820 -0.067 0.000 1.933 179 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 179 A C 2.213 179.787 177.584 -0.017 0.000 1.175 179 A CA 1.723 53.722 52.037 -0.063 0.000 0.628 179 A CB -0.874 18.064 19.000 -0.104 0.000 0.814 179 A HN 0.360 nan 8.150 nan 0.000 0.444 180 V N 0.247 120.169 119.914 0.012 0.000 2.295 180 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 180 V C 2.571 178.827 176.094 0.270 0.000 1.049 180 V CA 2.042 64.426 62.300 0.141 0.000 1.024 180 V CB -0.847 31.088 31.823 0.186 0.000 0.648 180 V HN 0.585 nan 8.190 nan 0.000 0.447 181 L N 0.307 121.666 121.223 0.228 0.000 2.079 181 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 181 L C 2.290 179.269 176.870 0.181 0.000 1.081 181 L CA 1.507 56.487 54.840 0.232 0.000 0.752 181 L CB -0.765 41.388 42.059 0.157 0.000 0.896 181 L HN 0.388 nan 8.230 nan 0.000 0.433 182 N N 0.114 118.863 118.700 0.081 0.000 2.520 182 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 182 N C 1.472 176.940 175.510 -0.070 0.000 1.068 182 N CA 0.735 53.787 53.050 0.004 0.000 0.911 182 N CB -0.063 38.410 38.487 -0.023 0.000 0.961 182 N HN 0.470 nan 8.380 nan 0.000 0.446 183 E N -0.776 119.335 120.200 -0.148 0.000 2.418 183 E HA -0.032 4.317 4.350 -0.000 0.000 0.197 183 E C -0.497 175.685 176.600 -0.697 0.000 1.026 183 E CA 0.485 56.601 56.400 -0.474 0.000 0.862 183 E CB 0.052 29.322 29.700 -0.717 0.000 0.799 183 E HN 0.241 nan 8.360 nan 0.000 0.518 184 F N 0.849 120.793 119.950 -0.010 0.000 2.359 184 F HA 0.231 4.758 4.527 -0.000 0.000 0.369 184 F C -1.653 174.117 175.800 -0.051 0.000 1.084 184 F CA -2.593 55.401 58.000 -0.010 0.000 1.096 184 F CB 1.490 40.490 39.000 -0.000 0.000 1.335 184 F HN -0.135 nan 8.300 nan 0.000 0.457 185 P HA -0.113 nan 4.420 nan 0.000 0.223 185 P C 1.421 178.739 177.300 0.030 0.000 1.151 185 P CA 1.181 64.301 63.100 0.034 0.000 0.787 185 P CB 0.497 32.213 31.700 0.026 0.000 0.788 186 L N -0.822 120.443 121.223 0.071 0.000 2.376 186 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 186 L C 0.883 177.582 176.870 -0.284 0.000 1.133 186 L CA 0.265 55.130 54.840 0.042 0.000 0.816 186 L CB -0.403 41.826 42.059 0.284 0.000 0.933 186 L HN -0.240 nan 8.230 nan 0.000 0.449 187 V N 1.841 121.503 119.914 -0.421 0.000 2.381 187 V HA 0.006 4.126 4.120 -0.000 0.000 0.257 187 V C 1.060 176.955 176.094 -0.333 0.000 1.057 187 V CA 0.196 62.099 62.300 -0.661 0.000 1.013 187 V CB 0.411 31.921 31.823 -0.522 0.000 1.069 187 V HN 0.258 nan 8.190 nan 0.000 0.484 188 K N 4.249 124.481 120.400 -0.280 0.000 2.352 188 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 188 K C 0.145 176.752 176.600 0.012 0.000 1.038 188 K CA 0.580 56.837 56.287 -0.049 0.000 1.023 188 K CB 0.387 32.948 32.500 0.101 0.000 0.840 188 K HN 0.671 nan 8.250 nan 0.000 0.519 189 F N -1.749 118.045 119.950 -0.260 0.000 2.613 189 F HA 0.621 5.148 4.527 -0.000 0.000 0.310 189 F C -0.919 174.643 175.800 -0.396 0.000 1.085 189 F CA -1.525 56.223 58.000 -0.421 0.000 0.945 189 F CB 1.294 39.767 39.000 -0.878 0.000 1.298 189 F HN -0.373 nan 8.300 nan 0.000 0.455 190 V N 1.650 121.432 119.914 -0.220 0.000 2.443 190 V HA 0.441 4.561 4.120 -0.000 0.000 0.293 190 V C -0.608 175.415 176.094 -0.118 0.000 1.021 190 V CA -0.577 61.583 62.300 -0.234 0.000 0.848 190 V CB 1.601 33.310 31.823 -0.190 0.000 0.998 190 V HN 0.940 nan 8.190 nan 0.000 0.424 191 T N 4.116 118.616 114.554 -0.091 0.000 2.738 191 T HA 0.329 4.679 4.350 -0.000 0.000 0.298 191 T C -0.228 174.448 174.700 -0.040 0.000 0.962 191 T CA -0.150 61.967 62.100 0.029 0.000 0.972 191 T CB 0.312 69.244 68.868 0.106 0.000 0.928 191 T HN 0.715 nan 8.240 nan 0.000 0.474 192 C N 4.797 124.099 119.300 0.004 0.000 2.293 192 C HA 0.795 5.255 4.460 -0.000 0.000 0.323 192 C C 0.366 175.410 174.990 0.090 0.000 1.240 192 C CA -0.931 58.088 59.018 0.003 0.000 1.497 192 C CB -0.760 26.991 27.740 0.018 0.000 2.171 192 C HN 0.827 nan 8.230 nan 0.000 0.465 193 V N 1.712 121.673 119.914 0.079 0.000 3.130 193 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 193 V C -0.440 175.665 176.094 0.019 0.000 1.158 193 V CA -0.638 61.678 62.300 0.027 0.000 1.029 193 V CB 1.617 33.468 31.823 0.046 0.000 1.057 193 V HN 0.711 nan 8.190 nan 0.000 0.436 194 N N 0.814 119.501 118.700 -0.021 0.000 2.263 194 N HA 0.239 4.979 4.740 -0.000 0.000 0.239 194 N C 0.390 175.915 175.510 0.025 0.000 1.317 194 N CA 0.186 53.227 53.050 -0.015 0.000 0.909 194 N CB 1.026 39.474 38.487 -0.065 0.000 1.171 194 N HN 0.937 nan 8.380 nan 0.000 0.492 195 S N -0.250 115.473 115.700 0.038 0.000 2.558 195 S HA 0.009 4.479 4.470 -0.000 0.000 0.287 195 S C 0.044 174.705 174.600 0.102 0.000 1.321 195 S CA -0.506 57.740 58.200 0.078 0.000 1.048 195 S CB 0.410 63.654 63.200 0.075 0.000 0.844 195 S HN 0.303 nan 8.310 nan 0.000 0.512 196 V N 3.298 123.301 119.914 0.149 0.000 2.403 196 V HA 0.222 4.342 4.120 -0.000 0.000 0.265 196 V C 1.256 177.434 176.094 0.140 0.000 1.034 196 V CA -0.122 62.302 62.300 0.207 0.000 1.036 196 V CB -0.375 31.589 31.823 0.235 0.000 1.032 196 V HN 0.965 nan 8.190 nan 0.000 0.478 197 G N 4.081 112.976 108.800 0.158 0.000 2.483 197 G HA2 0.209 4.169 3.960 -0.000 0.000 0.248 197 G HA3 0.209 4.169 3.960 -0.000 0.000 0.248 197 G C 0.459 175.424 174.900 0.108 0.000 1.248 197 G CA -0.296 44.875 45.100 0.119 0.000 0.838 197 G HN 0.871 nan 8.290 nan 0.000 0.566 198 N N -0.377 118.393 118.700 0.116 0.000 2.738 198 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 198 N C 0.876 176.479 175.510 0.154 0.000 1.047 198 N CA 1.024 54.190 53.050 0.194 0.000 0.707 198 N CB -1.021 37.593 38.487 0.211 0.000 0.937 198 N HN 0.926 nan 8.380 nan 0.000 0.545 199 G N -0.269 108.537 108.800 0.011 0.000 2.588 199 G HA2 0.552 4.512 3.960 -0.000 0.000 0.281 199 G HA3 0.552 4.512 3.960 -0.000 0.000 0.281 199 G C -0.202 174.529 174.900 -0.282 0.000 1.236 199 G CA -0.383 44.640 45.100 -0.129 0.000 0.969 199 G HN 0.228 nan 8.290 nan 0.000 0.504 200 L N 0.247 121.243 121.223 -0.379 0.000 2.482 200 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 200 L C -0.723 175.938 176.870 -0.349 0.000 0.967 200 L CA -0.506 54.039 54.840 -0.491 0.000 0.851 200 L CB 2.038 43.639 42.059 -0.764 0.000 1.242 200 L HN 0.298 nan 8.230 nan 0.000 0.404 201 V N 6.284 126.025 119.914 -0.290 0.000 2.427 201 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 201 V C 0.079 176.035 176.094 -0.231 0.000 1.034 201 V CA -0.286 61.838 62.300 -0.293 0.000 0.893 201 V CB 1.616 33.233 31.823 -0.343 0.000 0.982 201 V HN 0.597 nan 8.190 nan 0.000 0.452 202 I N 3.251 123.689 120.570 -0.220 0.000 2.465 202 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 202 I C -0.675 175.361 176.117 -0.133 0.000 1.014 202 I CA -0.587 60.624 61.300 -0.148 0.000 1.093 202 I CB 2.163 40.087 38.000 -0.127 0.000 1.267 202 I HN 0.551 nan 8.210 nan 0.000 0.431 203 D N 4.243 124.598 120.400 -0.075 0.000 2.295 203 D HA 0.399 5.039 4.640 -0.000 0.000 0.248 203 D C 0.890 177.171 176.300 -0.033 0.000 1.154 203 D CA -0.065 53.911 54.000 -0.040 0.000 0.857 203 D CB 1.814 42.622 40.800 0.013 0.000 1.117 203 D HN 0.626 nan 8.370 nan 0.000 0.468 204 A N 4.293 127.092 122.820 -0.034 0.000 1.902 204 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 204 A C 1.954 179.530 177.584 -0.013 0.000 1.181 204 A CA 1.038 53.059 52.037 -0.027 0.000 0.623 204 A CB -0.490 18.494 19.000 -0.027 0.000 0.818 204 A HN 0.699 nan 8.150 nan 0.000 0.443 205 E N 0.733 120.931 120.200 -0.003 0.000 2.031 205 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 205 E C 2.283 178.884 176.600 0.002 0.000 0.994 205 E CA 1.883 58.284 56.400 0.002 0.000 0.800 205 E CB -0.281 29.424 29.700 0.009 0.000 0.752 205 E HN 0.642 nan 8.360 nan 0.000 0.447 206 S N -0.251 115.452 115.700 0.005 0.000 2.527 206 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 206 S C 0.448 175.048 174.600 -0.000 0.000 0.985 206 S CA 0.685 58.888 58.200 0.005 0.000 0.921 206 S CB -0.163 63.044 63.200 0.012 0.000 0.772 206 S HN 0.350 nan 8.310 nan 0.000 0.529 207 E N 0.214 120.409 120.200 -0.007 0.000 2.637 207 E HA -0.165 4.185 4.350 -0.000 0.000 0.265 207 E C -0.299 176.293 176.600 -0.014 0.000 1.073 207 E CA 0.701 57.092 56.400 -0.014 0.000 0.778 207 E CB -2.020 27.674 29.700 -0.010 0.000 1.362 207 E HN 0.494 nan 8.360 nan 0.000 0.413 208 S N -0.051 115.641 115.700 -0.013 0.000 2.542 208 S HA 0.578 5.048 4.470 -0.000 0.000 0.293 208 S C 0.152 174.739 174.600 -0.021 0.000 1.089 208 S CA -0.376 57.818 58.200 -0.010 0.000 0.961 208 S CB 1.717 64.920 63.200 0.004 0.000 1.062 208 S HN 0.525 nan 8.310 nan 0.000 0.483 209 V N 3.252 123.151 119.914 -0.026 0.000 3.139 209 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 209 V C 1.283 177.376 176.094 -0.003 0.000 1.095 209 V CA 0.614 62.890 62.300 -0.039 0.000 1.160 209 V CB 0.625 32.422 31.823 -0.043 0.000 1.003 209 V HN 1.094 nan 8.190 nan 0.000 0.489 210 V N 1.379 121.298 119.914 0.009 0.000 3.661 210 V HA 0.415 4.535 4.120 -0.000 0.000 0.271 210 V C 0.694 176.823 176.094 0.057 0.000 1.315 210 V CA 0.779 63.118 62.300 0.066 0.000 1.072 210 V CB -0.891 31.037 31.823 0.176 0.000 0.830 210 V HN 0.923 nan 8.190 nan 0.000 0.443 211 I N -2.602 117.991 120.570 0.038 0.000 2.740 211 I HA 0.575 4.745 4.170 -0.000 0.000 0.303 211 I C 0.947 177.091 176.117 0.045 0.000 1.044 211 I CA -0.917 60.409 61.300 0.043 0.000 1.064 211 I CB 2.266 40.294 38.000 0.047 0.000 1.249 211 I HN -0.064 nan 8.210 nan 0.000 0.433 212 K N 2.590 123.019 120.400 0.048 0.000 2.044 212 K HA 0.260 4.580 4.320 -0.000 0.000 0.204 212 K C -1.548 175.086 176.600 0.056 0.000 1.049 212 K CA 0.320 56.635 56.287 0.047 0.000 0.945 212 K CB -0.828 31.697 32.500 0.040 0.000 0.724 212 K HN 0.547 nan 8.250 nan 0.000 0.440 213 P HA 0.026 nan 4.420 nan 0.000 0.269 213 P C -1.140 176.213 177.300 0.087 0.000 1.215 213 P CA 0.394 63.532 63.100 0.063 0.000 0.780 213 P CB 0.562 32.298 31.700 0.060 0.000 0.898 214 K N 1.394 121.840 120.400 0.076 0.000 3.035 214 K HA -0.272 4.048 4.320 -0.000 0.000 0.262 214 K C -0.091 176.619 176.600 0.184 0.000 1.024 214 K CA 0.641 56.982 56.287 0.090 0.000 0.748 214 K CB -1.782 30.773 32.500 0.092 0.000 1.247 214 K HN 0.537 nan 8.250 nan 0.000 0.482 215 Q N -2.751 117.139 119.800 0.150 0.000 2.480 215 Q HA -0.310 4.029 4.340 -0.000 0.000 0.265 215 Q C 0.831 176.977 176.000 0.244 0.000 1.072 215 Q CA 1.010 56.926 55.803 0.190 0.000 1.018 215 Q CB -1.656 27.198 28.738 0.194 0.000 1.433 215 Q HN 0.954 nan 8.270 nan 0.000 0.513 216 G N -1.596 107.307 108.800 0.170 0.000 2.194 216 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 216 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 216 G C -0.180 174.712 174.900 -0.014 0.000 0.987 216 G CA -0.098 45.027 45.100 0.043 0.000 0.635 216 G HN 0.262 nan 8.290 nan 0.000 0.520 217 F N 1.798 121.744 119.950 -0.007 0.000 2.445 217 F HA 0.585 5.112 4.527 -0.000 0.000 0.359 217 F C 1.082 176.881 175.800 -0.001 0.000 1.101 217 F CA 0.638 58.630 58.000 -0.012 0.000 1.177 217 F CB 1.597 40.589 39.000 -0.013 0.000 1.110 217 F HN 0.345 nan 8.300 nan 0.000 0.522 218 G N 1.278 110.140 108.800 0.104 0.000 2.684 218 G HA2 0.523 4.483 3.960 -0.000 0.000 0.290 218 G HA3 0.523 4.483 3.960 -0.000 0.000 0.290 218 G C -0.852 174.083 174.900 0.059 0.000 1.425 218 G CA -0.768 44.380 45.100 0.080 0.000 0.822 218 G HN 0.825 nan 8.290 nan 0.000 0.482 219 G N -0.649 108.193 108.800 0.069 0.000 2.406 219 G HA2 0.498 4.458 3.960 -0.000 0.000 0.251 219 G HA3 0.498 4.458 3.960 -0.000 0.000 0.251 219 G C -0.060 174.882 174.900 0.070 0.000 1.271 219 G CA -0.311 44.831 45.100 0.070 0.000 0.859 219 G HN 0.569 nan 8.290 nan 0.000 0.540 220 L N 1.832 123.096 121.223 0.068 0.000 2.307 220 L HA 0.725 5.065 4.340 -0.000 0.000 0.282 220 L C 0.864 177.827 176.870 0.156 0.000 1.051 220 L CA -0.538 54.352 54.840 0.084 0.000 0.804 220 L CB 1.737 43.798 42.059 0.004 0.000 1.197 220 L HN 0.666 nan 8.230 nan 0.000 0.431 221 G N 0.223 109.151 108.800 0.213 0.000 2.733 221 G HA2 0.735 4.694 3.960 -0.000 0.000 0.288 221 G HA3 0.735 4.694 3.960 -0.000 0.000 0.288 221 G C -0.391 174.688 174.900 0.299 0.000 1.373 221 G CA -0.171 45.064 45.100 0.224 0.000 0.895 221 G HN 0.963 nan 8.290 nan 0.000 0.479 222 G N -0.263 108.695 108.800 0.264 0.000 2.466 222 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 222 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 222 G C 0.986 176.120 174.900 0.391 0.000 1.237 222 G CA 0.385 45.710 45.100 0.374 0.000 0.954 222 G HN 0.769 nan 8.290 nan 0.000 0.580 223 K N -0.477 120.082 120.400 0.265 0.000 2.152 223 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 223 K C 2.150 178.777 176.600 0.044 0.000 1.048 223 K CA 2.153 58.453 56.287 0.022 0.000 0.933 223 K CB -0.325 32.011 32.500 -0.273 0.000 0.721 223 K HN 0.536 nan 8.250 nan 0.000 0.447 224 Y N 1.294 121.666 120.300 0.121 0.000 2.241 224 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 224 Y C 2.159 178.132 175.900 0.122 0.000 1.166 224 Y CA 1.289 59.448 58.100 0.098 0.000 1.203 224 Y CB -0.538 37.975 38.460 0.089 0.000 0.977 224 Y HN 0.170 nan 8.280 nan 0.000 0.529 225 I N -3.517 117.238 120.570 0.308 0.000 4.082 225 I HA 0.151 4.321 4.170 -0.000 0.000 0.337 225 I C 1.605 177.853 176.117 0.218 0.000 1.352 225 I CA 0.120 61.576 61.300 0.261 0.000 1.097 225 I CB -0.030 38.123 38.000 0.254 0.000 1.048 225 I HN 0.022 nan 8.210 nan 0.000 0.393 226 L N 2.993 124.337 121.223 0.201 0.000 1.989 226 L HA 0.066 4.406 4.340 -0.000 0.000 0.211 226 L C -0.569 176.365 176.870 0.108 0.000 1.071 226 L CA 2.535 57.479 54.840 0.173 0.000 0.749 226 L CB -1.598 40.561 42.059 0.168 0.000 0.890 226 L HN 0.146 nan 8.230 nan 0.000 0.431 227 P HA -0.102 nan 4.420 nan 0.000 0.218 227 P C 1.579 178.943 177.300 0.107 0.000 1.149 227 P CA 1.686 64.839 63.100 0.087 0.000 0.817 227 P CB -0.155 31.605 31.700 0.101 0.000 0.785 228 T N -0.582 114.065 114.554 0.155 0.000 2.708 228 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 228 T C 1.897 176.666 174.700 0.116 0.000 1.037 228 T CA 1.687 63.886 62.100 0.165 0.000 1.146 228 T CB -0.932 68.084 68.868 0.246 0.000 0.865 228 T HN 0.041 nan 8.240 nan 0.000 0.435 229 A N 1.312 124.205 122.820 0.123 0.000 1.877 229 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 229 A C 2.317 179.912 177.584 0.019 0.000 1.186 229 A CA 1.269 53.381 52.037 0.125 0.000 0.620 229 A CB -0.917 18.222 19.000 0.231 0.000 0.822 229 A HN 0.475 nan 8.150 nan 0.000 0.443 230 L N -0.767 120.395 121.223 -0.102 0.000 2.042 230 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 230 L C 3.118 179.942 176.870 -0.077 0.000 1.076 230 L CA 1.129 55.854 54.840 -0.191 0.000 0.749 230 L CB -0.661 41.290 42.059 -0.179 0.000 0.893 230 L HN 0.455 nan 8.230 nan 0.000 0.432 231 A N 0.140 122.955 122.820 -0.007 0.000 1.883 231 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 231 A C 2.123 179.654 177.584 -0.088 0.000 1.186 231 A CA 1.981 54.018 52.037 -0.001 0.000 0.624 231 A CB -0.648 18.428 19.000 0.126 0.000 0.822 231 A HN 0.481 nan 8.150 nan 0.000 0.444 232 N N -0.044 118.677 118.700 0.035 0.000 2.142 232 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 232 N C 1.819 177.427 175.510 0.162 0.000 1.023 232 N CA 1.582 54.707 53.050 0.124 0.000 0.852 232 N CB -0.282 38.364 38.487 0.265 0.000 0.998 232 N HN 0.264 nan 8.380 nan 0.000 0.424 233 V N 2.016 121.992 119.914 0.104 0.000 2.252 233 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 233 V C 2.137 178.284 176.094 0.089 0.000 1.056 233 V CA 1.818 64.186 62.300 0.113 0.000 1.022 233 V CB -0.696 31.171 31.823 0.073 0.000 0.641 233 V HN 0.351 nan 8.190 nan 0.000 0.445 234 N N -0.020 118.672 118.700 -0.015 0.000 2.188 234 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 234 N C 1.722 177.196 175.510 -0.060 0.000 1.018 234 N CA 1.418 54.455 53.050 -0.022 0.000 0.858 234 N CB -0.310 38.135 38.487 -0.071 0.000 0.989 234 N HN 0.417 nan 8.380 nan 0.000 0.426 235 A N -0.418 122.239 122.820 -0.271 0.000 1.883 235 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 235 A C 1.930 179.256 177.584 -0.429 0.000 1.186 235 A CA 1.213 52.908 52.037 -0.570 0.000 0.624 235 A CB -1.048 17.038 19.000 -1.522 0.000 0.822 235 A HN 0.383 nan 8.150 nan 0.000 0.444 236 F N -2.401 117.450 119.950 -0.166 0.000 2.293 236 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 236 F C 2.146 177.943 175.800 -0.004 0.000 1.089 236 F CA 1.215 59.182 58.000 -0.055 0.000 1.377 236 F CB -0.573 38.426 39.000 -0.002 0.000 1.051 236 F HN 0.394 nan 8.300 nan 0.000 0.511 237 Y N 1.273 121.612 120.300 0.064 0.000 2.165 237 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 237 Y C 2.453 178.338 175.900 -0.026 0.000 1.155 237 Y CA 1.635 59.746 58.100 0.017 0.000 1.164 237 Y CB -0.333 38.123 38.460 -0.005 0.000 0.978 237 Y HN -0.123 nan 8.280 nan 0.000 0.513 238 R N -0.437 120.060 120.500 -0.006 0.000 2.092 238 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 238 R C 2.224 178.435 176.300 -0.148 0.000 1.119 238 R CA 1.625 57.667 56.100 -0.097 0.000 0.970 238 R CB -0.179 30.090 30.300 -0.052 0.000 0.864 238 R HN 0.313 nan 8.270 nan 0.000 0.440 239 R N -0.967 119.442 120.500 -0.151 0.000 2.254 239 R HA 0.134 4.474 4.340 -0.000 0.000 0.195 239 R C 0.262 176.501 176.300 -0.101 0.000 0.957 239 R CA 0.238 56.249 56.100 -0.148 0.000 1.024 239 R CB 0.603 30.768 30.300 -0.225 0.000 0.952 239 R HN 0.087 nan 8.270 nan 0.000 0.484 240 C N 1.917 121.169 119.300 -0.080 0.000 3.075 240 C HA 0.284 4.744 4.460 -0.000 0.000 0.262 240 C C -1.480 173.441 174.990 -0.115 0.000 1.371 240 C CA -1.312 57.678 59.018 -0.047 0.000 1.594 240 C CB 0.829 28.598 27.740 0.048 0.000 1.849 240 C HN 0.261 nan 8.230 nan 0.000 0.475 241 P HA -0.062 nan 4.420 nan 0.000 0.226 241 P C 0.487 177.708 177.300 -0.132 0.000 1.153 241 P CA 1.494 64.472 63.100 -0.204 0.000 0.777 241 P CB 0.307 31.905 31.700 -0.170 0.000 0.794 242 D N -0.410 119.942 120.400 -0.081 0.000 2.368 242 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 242 D C 0.536 176.821 176.300 -0.024 0.000 1.112 242 D CA 0.348 54.320 54.000 -0.046 0.000 0.834 242 D CB 0.569 41.348 40.800 -0.036 0.000 0.953 242 D HN 0.310 nan 8.370 nan 0.000 0.505 243 K N 0.091 120.475 120.400 -0.026 0.000 2.350 243 K HA 0.534 4.854 4.320 -0.000 0.000 0.241 243 K C -0.243 176.377 176.600 0.033 0.000 0.994 243 K CA -0.831 55.457 56.287 0.000 0.000 0.839 243 K CB 2.444 34.936 32.500 -0.013 0.000 1.244 243 K HN -0.180 nan 8.250 nan 0.000 0.443 244 L N 1.324 122.589 121.223 0.070 0.000 2.375 244 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 244 L C -0.411 176.529 176.870 0.116 0.000 1.107 244 L CA -1.057 53.862 54.840 0.131 0.000 0.806 244 L CB 1.229 43.401 42.059 0.188 0.000 1.146 244 L HN 0.208 nan 8.230 nan 0.000 0.447 245 V N 2.498 122.541 119.914 0.216 0.000 2.459 245 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 245 V C -0.290 176.028 176.094 0.373 0.000 1.029 245 V CA -0.371 62.057 62.300 0.213 0.000 0.874 245 V CB 1.536 33.508 31.823 0.248 0.000 0.985 245 V HN 0.429 nan 8.190 nan 0.000 0.438 246 F N 2.322 122.289 119.950 0.028 0.000 2.420 246 F HA 0.628 5.155 4.527 -0.000 0.000 0.342 246 F C 1.025 176.804 175.800 -0.036 0.000 1.113 246 F CA -0.883 57.076 58.000 -0.068 0.000 1.059 246 F CB 1.933 40.852 39.000 -0.136 0.000 1.128 246 F HN 0.611 nan 8.300 nan 0.000 0.475 247 G N 1.727 110.590 108.800 0.105 0.000 2.356 247 G HA2 0.427 4.387 3.960 -0.000 0.000 0.298 247 G HA3 0.427 4.387 3.960 -0.000 0.000 0.298 247 G C -1.641 173.176 174.900 -0.139 0.000 1.145 247 G CA -0.303 44.853 45.100 0.094 0.000 0.850 247 G HN 0.799 nan 8.290 nan 0.000 0.487 248 C N 1.297 120.573 119.300 -0.040 0.000 2.701 248 C HA 0.910 5.370 4.460 -0.000 0.000 0.336 248 C C 0.006 175.039 174.990 0.072 0.000 1.123 248 C CA 0.647 59.624 59.018 -0.069 0.000 1.326 248 C CB 0.443 28.180 27.740 -0.005 0.000 1.833 248 C HN 1.916 nan 8.230 nan 0.000 0.473 249 G N 3.458 112.293 108.800 0.059 0.000 2.952 249 G HA2 0.493 4.453 3.960 -0.000 0.000 0.431 249 G HA3 0.493 4.453 3.960 -0.000 0.000 0.431 249 G C 0.504 175.565 174.900 0.269 0.000 1.325 249 G CA 0.506 45.714 45.100 0.181 0.000 1.146 249 G HN 2.503 nan 8.290 nan 0.000 0.581 250 G N -0.606 108.318 108.800 0.206 0.000 2.143 250 G HA2 0.007 3.967 3.960 -0.000 0.000 0.248 250 G HA3 0.007 3.967 3.960 -0.000 0.000 0.248 250 G C 0.517 175.602 174.900 0.308 0.000 0.991 250 G CA 0.622 45.900 45.100 0.296 0.000 0.689 250 G HN 1.819 nan 8.290 nan 0.000 0.522 251 V N 0.486 120.470 119.914 0.116 0.000 2.389 251 V HA 0.453 4.573 4.120 -0.000 0.000 0.264 251 V C 0.881 176.947 176.094 -0.047 0.000 1.049 251 V CA 0.179 62.539 62.300 0.100 0.000 0.932 251 V CB 0.605 32.441 31.823 0.023 0.000 1.011 251 V HN 0.329 nan 8.190 nan 0.000 0.475 252 Y N 2.164 122.481 120.300 0.027 0.000 2.423 252 Y HA 0.247 4.797 4.550 -0.000 0.000 0.257 252 Y C 1.258 177.136 175.900 -0.036 0.000 1.087 252 Y CA 0.178 58.265 58.100 -0.021 0.000 1.258 252 Y CB 0.882 39.335 38.460 -0.012 0.000 1.237 252 Y HN 0.700 nan 8.280 nan 0.000 0.517 253 S N -1.786 114.007 115.700 0.154 0.000 2.651 253 S HA 0.555 5.025 4.470 -0.000 0.000 0.279 253 S C 1.079 175.751 174.600 0.120 0.000 1.148 253 S CA -0.291 57.965 58.200 0.093 0.000 0.837 253 S CB 1.202 64.460 63.200 0.096 0.000 1.138 253 S HN 0.158 nan 8.310 nan 0.000 0.478 254 G N 0.232 109.093 108.800 0.100 0.000 2.432 254 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 254 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 254 G C 1.013 176.052 174.900 0.231 0.000 1.135 254 G CA 1.071 46.285 45.100 0.189 0.000 0.767 254 G HN 0.887 nan 8.290 nan 0.000 0.550 255 E N 0.402 120.697 120.200 0.159 0.000 2.077 255 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 255 E C 1.835 178.598 176.600 0.271 0.000 0.989 255 E CA 1.219 57.725 56.400 0.177 0.000 0.800 255 E CB 0.007 29.760 29.700 0.089 0.000 0.746 255 E HN 0.292 nan 8.360 nan 0.000 0.452 256 D N 0.289 120.834 120.400 0.241 0.000 2.117 256 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 256 D C 1.820 178.329 176.300 0.349 0.000 0.987 256 D CA 1.314 55.480 54.000 0.277 0.000 0.829 256 D CB -0.355 40.609 40.800 0.275 0.000 0.961 256 D HN 0.302 nan 8.370 nan 0.000 0.460 257 A N 0.580 123.610 122.820 0.351 0.000 1.902 257 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 257 A C 2.101 179.885 177.584 0.333 0.000 1.181 257 A CA 0.990 53.239 52.037 0.354 0.000 0.623 257 A CB -1.027 18.275 19.000 0.503 0.000 0.818 257 A HN 0.241 nan 8.150 nan 0.000 0.443 258 F N 0.784 120.861 119.950 0.212 0.000 2.126 258 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 258 F C 1.887 177.794 175.800 0.178 0.000 1.096 258 F CA 1.813 59.930 58.000 0.194 0.000 1.255 258 F CB -0.272 38.768 39.000 0.068 0.000 0.997 258 F HN 0.152 nan 8.300 nan 0.000 0.479 259 L N -0.715 120.609 121.223 0.167 0.000 2.046 259 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 259 L C 2.680 179.509 176.870 -0.068 0.000 1.077 259 L CA 1.455 56.298 54.840 0.004 0.000 0.747 259 L CB -1.171 40.933 42.059 0.076 0.000 0.896 259 L HN 0.232 nan 8.230 nan 0.000 0.432 260 H N 0.042 119.108 119.070 -0.007 0.000 2.352 260 H HA -0.146 4.410 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 1.995 58.018 56.048 -0.041 0.000 1.311 260 H CB 0.047 29.806 29.762 -0.004 0.000 1.377 260 H HN 0.345 nan 8.280 nan 0.000 0.504 261 I N 0.477 121.037 120.570 -0.017 0.000 2.252 261 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 261 I C 2.623 178.569 176.117 -0.286 0.000 1.102 261 I CA 0.619 61.811 61.300 -0.179 0.000 1.385 261 I CB -0.259 37.641 38.000 -0.167 0.000 1.064 261 I HN 0.131 nan 8.210 nan 0.000 0.414 262 L N 0.688 121.756 121.223 -0.259 0.000 2.081 262 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 262 L C 2.713 179.416 176.870 -0.280 0.000 1.080 262 L CA 1.505 56.182 54.840 -0.272 0.000 0.754 262 L CB -0.572 41.284 42.059 -0.338 0.000 0.893 262 L HN 0.292 nan 8.230 nan 0.000 0.433 263 A N -1.214 121.450 122.820 -0.260 0.000 2.119 263 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 263 A C 1.744 179.073 177.584 -0.424 0.000 1.153 263 A CA 1.322 53.205 52.037 -0.255 0.000 0.692 263 A CB -0.217 18.667 19.000 -0.195 0.000 0.799 263 A HN 0.567 nan 8.150 nan 0.000 0.458 264 G N -2.928 105.533 108.800 -0.565 0.000 2.370 264 G HA2 0.269 4.229 3.960 -0.000 0.000 0.174 264 G HA3 0.269 4.229 3.960 -0.000 0.000 0.174 264 G C 0.306 174.980 174.900 -0.377 0.000 1.002 264 G CA -0.014 44.488 45.100 -0.997 0.000 0.730 264 G HN 1.314 nan 8.290 nan 0.000 0.497 265 A N 0.707 123.415 122.820 -0.187 0.000 2.488 265 A HA 0.724 5.043 4.320 -0.000 0.000 0.249 265 A C 1.382 178.889 177.584 -0.129 0.000 1.083 265 A CA 1.302 53.305 52.037 -0.058 0.000 0.768 265 A CB 0.615 19.616 19.000 0.000 0.000 1.017 265 A HN 0.686 nan 8.150 nan 0.000 0.496 266 S N 1.572 117.238 115.700 -0.057 0.000 2.355 266 S HA 0.142 4.612 4.470 -0.000 0.000 0.216 266 S C 0.868 175.221 174.600 -0.413 0.000 1.037 266 S CA 0.558 58.663 58.200 -0.158 0.000 0.955 266 S CB -0.146 63.066 63.200 0.019 0.000 0.877 266 S HN 0.733 nan 8.310 nan 0.000 0.488 267 M N 1.696 120.891 119.600 -0.676 0.000 2.528 267 M HA 0.492 4.972 4.480 -0.000 0.000 0.318 267 M C -0.938 175.018 176.300 -0.573 0.000 1.195 267 M CA -0.433 54.321 55.300 -0.909 0.000 1.000 267 M CB 1.414 32.992 32.600 -1.703 0.000 1.615 267 M HN -0.102 nan 8.290 nan 0.000 0.469 268 V N 2.515 122.137 119.914 -0.488 0.000 2.443 268 V HA 0.351 4.471 4.120 -0.000 0.000 0.293 268 V C -0.357 175.644 176.094 -0.155 0.000 1.021 268 V CA -0.812 61.301 62.300 -0.311 0.000 0.848 268 V CB 1.729 33.380 31.823 -0.287 0.000 0.998 268 V HN 0.781 nan 8.190 nan 0.000 0.424 269 Q N 3.023 122.734 119.800 -0.148 0.000 2.222 269 Q HA 0.751 5.091 4.340 -0.000 0.000 0.252 269 Q C -1.163 174.826 176.000 -0.018 0.000 0.926 269 Q CA -0.781 54.991 55.803 -0.051 0.000 0.899 269 Q CB 2.825 31.520 28.738 -0.073 0.000 1.250 269 Q HN 0.550 nan 8.270 nan 0.000 0.441 270 V N 1.405 121.344 119.914 0.043 0.000 2.443 270 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 270 V C 0.315 176.377 176.094 -0.053 0.000 1.021 270 V CA -0.338 61.940 62.300 -0.038 0.000 0.848 270 V CB 1.136 32.901 31.823 -0.096 0.000 0.998 270 V HN 1.039 nan 8.190 nan 0.000 0.424 271 G N 2.514 111.264 108.800 -0.084 0.000 2.529 271 G HA2 0.075 4.034 3.960 -0.000 0.000 0.220 271 G HA3 0.075 4.034 3.960 -0.000 0.000 0.220 271 G C 1.241 176.089 174.900 -0.086 0.000 1.976 271 G CA 1.033 46.100 45.100 -0.055 0.000 0.789 271 G HN 0.508 nan 8.290 nan 0.000 0.695 272 T N 2.153 116.671 114.554 -0.060 0.000 2.653 272 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 272 T C 2.669 177.274 174.700 -0.158 0.000 1.035 272 T CA 2.266 64.352 62.100 -0.023 0.000 1.154 272 T CB -0.563 68.333 68.868 0.047 0.000 0.862 272 T HN 0.423 nan 8.240 nan 0.000 0.441 273 A N 0.855 123.419 122.820 -0.427 0.000 1.933 273 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 273 A C 2.246 179.665 177.584 -0.275 0.000 1.175 273 A CA 1.365 53.113 52.037 -0.482 0.000 0.628 273 A CB -0.672 17.852 19.000 -0.793 0.000 0.814 273 A HN 0.435 nan 8.150 nan 0.000 0.444 274 L N -0.560 120.503 121.223 -0.267 0.000 2.072 274 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 274 L C 2.393 179.176 176.870 -0.144 0.000 1.079 274 L CA 2.640 57.336 54.840 -0.239 0.000 0.752 274 L CB -0.721 41.208 42.059 -0.216 0.000 0.906 274 L HN 0.437 nan 8.230 nan 0.000 0.436 275 Q N -0.260 119.470 119.800 -0.117 0.000 2.135 275 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 275 Q C 1.994 177.952 176.000 -0.070 0.000 0.981 275 Q CA 1.952 57.686 55.803 -0.116 0.000 0.856 275 Q CB -0.131 28.511 28.738 -0.159 0.000 0.902 275 Q HN 0.558 nan 8.270 nan 0.000 0.425 276 E N -0.165 120.015 120.200 -0.033 0.000 2.086 276 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 276 E C 1.551 178.137 176.600 -0.024 0.000 0.975 276 E CA 1.096 57.499 56.400 0.005 0.000 0.813 276 E CB -0.035 29.697 29.700 0.053 0.000 0.768 276 E HN 0.631 nan 8.360 nan 0.000 0.457 277 E N 0.059 120.223 120.200 -0.060 0.000 2.276 277 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 277 E C 0.479 177.034 176.600 -0.075 0.000 0.983 277 E CA 0.620 56.980 56.400 -0.066 0.000 0.861 277 E CB 0.409 30.054 29.700 -0.091 0.000 0.817 277 E HN 0.176 nan 8.360 nan 0.000 0.485 278 G N 0.921 109.667 108.800 -0.091 0.000 2.757 278 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.638 278 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.638 278 G C -2.026 172.820 174.900 -0.089 0.000 1.344 278 G CA -0.249 44.810 45.100 -0.068 0.000 0.855 278 G HN 0.088 nan 8.290 nan 0.000 0.537 279 P HA 0.010 nan 4.420 nan 0.000 0.230 279 P C 1.847 179.190 177.300 0.071 0.000 1.158 279 P CA 1.610 64.762 63.100 0.087 0.000 0.769 279 P CB -0.278 31.524 31.700 0.171 0.000 0.807 280 G N 0.980 109.779 108.800 -0.002 0.000 2.462 280 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 280 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 280 G C 1.482 176.332 174.900 -0.083 0.000 1.121 280 G CA 0.168 45.259 45.100 -0.015 0.000 0.758 280 G HN 0.310 nan 8.290 nan 0.000 0.559 281 I N -0.528 119.916 120.570 -0.211 0.000 2.315 281 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 281 I C 2.205 178.084 176.117 -0.396 0.000 1.125 281 I CA 1.111 62.205 61.300 -0.343 0.000 1.392 281 I CB -0.050 37.661 38.000 -0.481 0.000 1.065 281 I HN 0.173 nan 8.210 nan 0.000 0.424 282 F N 0.891 120.751 119.950 -0.149 0.000 2.186 282 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 282 F C 2.830 178.525 175.800 -0.175 0.000 1.090 282 F CA 1.817 59.697 58.000 -0.200 0.000 1.307 282 F CB -1.379 37.566 39.000 -0.092 0.000 1.019 282 F HN 0.217 nan 8.300 nan 0.000 0.489 283 T N -1.560 113.030 114.554 0.061 0.000 2.821 283 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 283 T C 2.120 176.805 174.700 -0.025 0.000 1.046 283 T CA 1.209 63.327 62.100 0.029 0.000 1.139 283 T CB -0.497 68.391 68.868 0.034 0.000 0.871 283 T HN 0.247 nan 8.240 nan 0.000 0.454 284 R N 0.776 121.233 120.500 -0.072 0.000 2.073 284 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 284 R C 2.539 178.768 176.300 -0.119 0.000 1.134 284 R CA 1.170 57.221 56.100 -0.082 0.000 0.952 284 R CB -0.530 29.716 30.300 -0.091 0.000 0.850 284 R HN 0.437 nan 8.270 nan 0.000 0.433 285 L N 0.465 121.535 121.223 -0.255 0.000 2.046 285 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 285 L C 2.341 179.079 176.870 -0.220 0.000 1.077 285 L CA 1.695 56.291 54.840 -0.406 0.000 0.747 285 L CB -0.451 40.993 42.059 -1.025 0.000 0.896 285 L HN 0.294 nan 8.230 nan 0.000 0.432 286 E N 0.049 120.170 120.200 -0.133 0.000 2.058 286 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 286 E C 1.848 178.526 176.600 0.129 0.000 0.997 286 E CA 1.503 58.001 56.400 0.164 0.000 0.801 286 E CB -0.087 29.712 29.700 0.165 0.000 0.746 286 E HN 0.419 nan 8.360 nan 0.000 0.450 287 D N 0.626 121.061 120.400 0.058 0.000 2.104 287 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 287 D C 1.783 178.113 176.300 0.050 0.000 0.994 287 D CA 1.112 55.142 54.000 0.049 0.000 0.830 287 D CB -0.180 40.634 40.800 0.022 0.000 0.959 287 D HN 0.246 nan 8.370 nan 0.000 0.452 288 E N -0.204 120.019 120.200 0.038 0.000 2.072 288 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 288 E C 2.044 178.688 176.600 0.073 0.000 0.985 288 E CA 0.255 56.677 56.400 0.037 0.000 0.801 288 E CB -0.049 29.665 29.700 0.023 0.000 0.750 288 E HN 0.102 nan 8.360 nan 0.000 0.452 289 L N 0.938 122.254 121.223 0.155 0.000 2.056 289 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 289 L C 2.006 178.970 176.870 0.157 0.000 1.078 289 L CA 1.492 56.463 54.840 0.219 0.000 0.749 289 L CB -0.309 41.987 42.059 0.395 0.000 0.901 289 L HN 0.108 nan 8.230 nan 0.000 0.433 290 L N -0.623 120.688 121.223 0.147 0.000 2.083 290 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 290 L C 2.560 179.466 176.870 0.060 0.000 1.083 290 L CA 1.427 56.336 54.840 0.115 0.000 0.752 290 L CB -0.478 41.646 42.059 0.107 0.000 0.899 290 L HN 0.345 nan 8.230 nan 0.000 0.433 291 E N 0.801 121.021 120.200 0.033 0.000 2.051 291 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 291 E C 2.076 178.646 176.600 -0.050 0.000 0.991 291 E CA 1.442 57.839 56.400 -0.005 0.000 0.799 291 E CB -0.151 29.543 29.700 -0.010 0.000 0.748 291 E HN 0.397 nan 8.360 nan 0.000 0.449 292 I N -0.082 120.435 120.570 -0.088 0.000 2.226 292 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 292 I C 2.474 178.462 176.117 -0.214 0.000 1.100 292 I CA 1.161 62.326 61.300 -0.225 0.000 1.374 292 I CB -0.268 37.498 38.000 -0.389 0.000 1.057 292 I HN 0.219 nan 8.210 nan 0.000 0.413 293 M N 0.231 119.783 119.600 -0.080 0.000 2.080 293 M HA -0.219 4.261 4.480 -0.000 0.000 0.260 293 M C 2.568 178.886 176.300 0.030 0.000 1.068 293 M CA 2.110 57.442 55.300 0.053 0.000 1.109 293 M CB -0.529 32.183 32.600 0.186 0.000 1.342 293 M HN 0.339 nan 8.290 nan 0.000 0.405 294 A N 0.159 122.985 122.820 0.011 0.000 1.877 294 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 294 A C 2.178 179.733 177.584 -0.049 0.000 1.186 294 A CA 1.847 53.883 52.037 -0.003 0.000 0.620 294 A CB -0.799 18.204 19.000 0.004 0.000 0.822 294 A HN 0.463 nan 8.150 nan 0.000 0.443 295 R N -0.168 120.285 120.500 -0.078 0.000 2.105 295 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 295 R C 1.605 177.822 176.300 -0.138 0.000 1.135 295 R CA 1.871 57.910 56.100 -0.100 0.000 0.967 295 R CB -0.166 30.066 30.300 -0.115 0.000 0.861 295 R HN 0.500 nan 8.270 nan 0.000 0.442 296 K N -1.444 118.843 120.400 -0.188 0.000 2.393 296 K HA 0.109 4.429 4.320 -0.000 0.000 0.193 296 K C 0.684 177.055 176.600 -0.382 0.000 1.026 296 K CA 0.544 56.650 56.287 -0.302 0.000 1.064 296 K CB 0.732 33.004 32.500 -0.380 0.000 0.833 296 K HN 0.436 nan 8.250 nan 0.000 0.521 297 G N 1.092 109.762 108.800 -0.218 0.000 2.147 297 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 297 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 297 G C -0.574 174.268 174.900 -0.097 0.000 1.005 297 G CA -0.188 44.823 45.100 -0.149 0.000 0.713 297 G HN 0.169 nan 8.290 nan 0.000 0.515 298 Y N -0.097 120.231 120.300 0.045 0.000 2.316 298 Y HA 0.560 5.110 4.550 -0.000 0.000 0.331 298 Y C 1.745 177.721 175.900 0.128 0.000 1.083 298 Y CA -0.812 57.360 58.100 0.120 0.000 1.206 298 Y CB 0.979 39.540 38.460 0.168 0.000 1.195 298 Y HN 0.118 nan 8.280 nan 0.000 0.497 299 R N 0.324 121.012 120.500 0.312 0.000 2.282 299 R HA 0.119 4.458 4.340 -0.000 0.000 0.195 299 R C 0.067 176.480 176.300 0.187 0.000 0.909 299 R CA 0.675 56.895 56.100 0.201 0.000 1.039 299 R CB 0.491 30.875 30.300 0.141 0.000 1.015 299 R HN 0.722 nan 8.270 nan 0.000 0.513 300 T N -3.492 111.188 114.554 0.211 0.000 2.896 300 T HA 0.335 4.685 4.350 -0.000 0.000 0.297 300 T C 0.883 175.628 174.700 0.074 0.000 1.108 300 T CA -0.844 61.327 62.100 0.119 0.000 1.004 300 T CB 1.755 70.659 68.868 0.060 0.000 1.159 300 T HN -0.119 nan 8.240 nan 0.000 0.499 301 L N 0.477 121.650 121.223 -0.083 0.000 2.141 301 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 301 L C 2.863 179.367 176.870 -0.610 0.000 1.094 301 L CA 1.257 55.826 54.840 -0.451 0.000 0.763 301 L CB -0.524 41.322 42.059 -0.354 0.000 0.908 301 L HN 0.806 nan 8.230 nan 0.000 0.437 302 E N 0.295 120.323 120.200 -0.286 0.000 2.204 302 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 302 E C 1.952 178.439 176.600 -0.188 0.000 0.990 302 E CA 0.928 57.200 56.400 -0.214 0.000 0.821 302 E CB 0.015 29.662 29.700 -0.089 0.000 0.750 302 E HN 0.521 nan 8.360 nan 0.000 0.477 303 E N -0.488 119.638 120.200 -0.124 0.000 2.204 303 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 303 E C 1.314 177.868 176.600 -0.076 0.000 0.990 303 E CA 1.219 57.621 56.400 0.004 0.000 0.821 303 E CB 0.019 29.846 29.700 0.212 0.000 0.750 303 E HN 0.395 nan 8.360 nan 0.000 0.477 304 F N -1.592 118.115 119.950 -0.406 0.000 2.798 304 F HA 0.340 4.867 4.527 -0.000 0.000 0.328 304 F C 0.496 176.089 175.800 -0.345 0.000 1.098 304 F CA -0.815 56.904 58.000 -0.468 0.000 1.172 304 F CB -0.059 38.411 39.000 -0.884 0.000 1.072 304 F HN -0.344 nan 8.300 nan 0.000 0.555 305 R N 1.925 122.017 120.500 -0.679 0.000 2.484 305 R HA 0.347 4.687 4.340 -0.000 0.000 0.293 305 R C 1.331 177.408 176.300 -0.371 0.000 1.023 305 R CA 1.349 57.120 56.100 -0.548 0.000 1.037 305 R CB -0.056 29.969 30.300 -0.458 0.000 0.951 305 R HN 0.742 nan 8.270 nan 0.000 0.418 306 G N 4.137 112.634 108.800 -0.504 0.000 2.168 306 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 306 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 306 G C 0.535 175.329 174.900 -0.178 0.000 0.977 306 G CA 0.193 44.939 45.100 -0.590 0.000 0.659 306 G HN 0.602 nan 8.290 nan 0.000 0.533 307 R N 0.015 120.439 120.500 -0.126 0.000 2.449 307 R HA 0.285 4.625 4.340 -0.000 0.000 0.262 307 R C 1.135 177.429 176.300 -0.009 0.000 1.006 307 R CA 0.034 56.122 56.100 -0.021 0.000 1.104 307 R CB -0.415 29.901 30.300 0.026 0.000 1.206 307 R HN 0.562 nan 8.270 nan 0.000 0.538 308 V N 2.259 122.140 119.914 -0.055 0.000 2.644 308 V HA -0.113 4.007 4.120 -0.000 0.000 0.305 308 V C 0.228 176.325 176.094 0.006 0.000 1.053 308 V CA 0.417 62.698 62.300 -0.032 0.000 1.186 308 V CB 0.231 32.017 31.823 -0.061 0.000 0.895 308 V HN 0.241 nan 8.190 nan 0.000 0.490 309 K N 4.987 125.402 120.400 0.025 0.000 2.143 309 K HA 0.486 4.806 4.320 -0.000 0.000 0.272 309 K C 0.148 176.763 176.600 0.025 0.000 1.001 309 K CA -0.240 56.066 56.287 0.033 0.000 0.915 309 K CB 1.304 33.831 32.500 0.045 0.000 1.047 309 K HN 0.878 nan 8.250 nan 0.000 0.458 310 T N -0.783 113.786 114.554 0.024 0.000 2.948 310 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 310 T C 0.502 175.215 174.700 0.023 0.000 1.019 310 T CA -0.900 61.213 62.100 0.022 0.000 1.013 310 T CB 0.812 69.692 68.868 0.019 0.000 1.117 310 T HN 0.341 nan 8.240 nan 0.000 0.533 311 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