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_A DATA FIRST_RESID 0 DATA SEQUENCE MCLKLNLLDH VFANPFMNAA GVLCSTEEDL RCMTASSSGA LVSKSCTSAP DATA SEQUENCE RDGNPEPRYM AFPLGSINSM GLPNLGFDFY LKYASDLHDY SKKPLFLSIS DATA SEQUENCE GLSVEENVAM VRRLAPVAQE KGVLLELNLS CPNVPGKPQV AYDFEAMRTY DATA SEQUENCE LQQVSLAYGL PFGVKMPPYF DIAHFDTAAA VLNEFPLVKF VTCVNSVGNG DATA SEQUENCE LVIDAESESV VIKPKQGFGG LGGKYILPTA LANVNAFYRR CPDKLVFGCG DATA SEQUENCE GVYSGEDAFL HILAGASMVQ VGTALQEEGP GIFTRLEDEL LEIMARKGYR DATA SEQUENCE TLEEFRGRVK TI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.344 176.300 0.073 0.000 1.140 0 M CA 0.000 55.340 55.300 0.067 0.000 0.988 0 M CB 0.000 32.647 32.600 0.077 0.000 1.302 1 C N 2.223 121.569 119.300 0.076 0.000 2.971 1 C HA 0.706 5.166 4.460 -0.000 0.000 0.310 1 C C 0.436 175.479 174.990 0.088 0.000 1.285 1 C CA -0.830 58.236 59.018 0.080 0.000 1.593 1 C CB 1.156 28.936 27.740 0.068 0.000 2.076 1 C HN 1.011 nan 8.230 nan 0.000 0.472 2 L N 0.713 121.993 121.223 0.095 0.000 2.653 2 L HA 0.200 4.540 4.340 -0.000 0.000 0.231 2 L C 1.180 178.088 176.870 0.063 0.000 1.153 2 L CA 0.153 55.046 54.840 0.087 0.000 0.933 2 L CB -0.576 41.552 42.059 0.115 0.000 1.175 2 L HN 0.676 nan 8.230 nan 0.000 0.473 3 K N 2.512 122.954 120.400 0.070 0.000 2.489 3 K HA 0.244 4.564 4.320 -0.000 0.000 0.278 3 K C -0.394 176.246 176.600 0.067 0.000 1.000 3 K CA 0.446 56.779 56.287 0.075 0.000 1.012 3 K CB 0.651 33.192 32.500 0.068 0.000 0.903 3 K HN 0.168 nan 8.250 nan 0.000 0.485 4 L N -0.005 121.279 121.223 0.101 0.000 2.469 4 L HA 0.517 4.857 4.340 -0.000 0.000 0.256 4 L C -1.044 175.947 176.870 0.202 0.000 1.006 4 L CA -1.086 53.810 54.840 0.094 0.000 0.832 4 L CB 2.052 44.114 42.059 0.006 0.000 1.421 4 L HN 0.391 nan 8.230 nan 0.000 0.410 5 N N 1.881 120.682 118.700 0.168 0.000 2.342 5 N HA 0.810 5.550 4.740 -0.000 0.000 0.293 5 N C -1.606 174.044 175.510 0.234 0.000 1.026 5 N CA -0.480 52.707 53.050 0.229 0.000 0.857 5 N CB 2.521 41.086 38.487 0.131 0.000 1.256 5 N HN 0.511 nan 8.380 nan 0.000 0.484 6 L N 1.980 123.432 121.223 0.382 0.000 2.505 6 L HA 0.362 4.702 4.340 -0.000 0.000 0.259 6 L C 0.248 177.376 176.870 0.429 0.000 0.952 6 L CA -0.770 54.260 54.840 0.316 0.000 0.840 6 L CB 2.414 44.568 42.059 0.158 0.000 1.358 6 L HN 0.529 nan 8.230 nan 0.000 0.409 7 L N 1.591 123.005 121.223 0.318 0.000 3.737 7 L HA -0.256 4.084 4.340 -0.000 0.000 0.418 7 L C 0.256 177.341 176.870 0.358 0.000 1.216 7 L CA 0.806 55.848 54.840 0.336 0.000 0.915 7 L CB -1.519 40.773 42.059 0.388 0.000 1.834 7 L HN 0.949 nan 8.230 nan 0.000 0.943 8 D N -0.658 119.870 120.400 0.213 0.000 2.837 8 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 8 D C 0.182 176.411 176.300 -0.118 0.000 1.152 8 D CA 1.517 55.549 54.000 0.053 0.000 0.736 8 D CB -0.343 40.451 40.800 -0.011 0.000 1.084 8 D HN 0.688 nan 8.370 nan 0.000 0.429 9 H N -1.883 117.215 119.070 0.047 0.000 2.865 9 H HA 0.600 5.156 4.556 -0.000 0.000 0.372 9 H C -0.224 175.021 175.328 -0.139 0.000 1.173 9 H CA -0.882 55.090 56.048 -0.126 0.000 1.147 9 H CB 1.807 31.381 29.762 -0.314 0.000 1.805 9 H HN -0.154 nan 8.280 nan 0.000 0.553 10 V N 2.873 122.688 119.914 -0.165 0.000 2.472 10 V HA 0.295 4.415 4.120 -0.000 0.000 0.290 10 V C -0.591 175.315 176.094 -0.313 0.000 1.037 10 V CA -0.495 61.748 62.300 -0.094 0.000 0.908 10 V CB 0.767 32.565 31.823 -0.042 0.000 0.985 10 V HN 0.448 nan 8.190 nan 0.000 0.454 11 F N 1.615 121.590 119.950 0.041 0.000 2.507 11 F HA 0.611 5.138 4.527 -0.000 0.000 0.325 11 F C 1.069 176.875 175.800 0.009 0.000 1.116 11 F CA -0.574 57.437 58.000 0.019 0.000 0.930 11 F CB 2.077 41.068 39.000 -0.015 0.000 1.146 11 F HN 0.537 nan 8.300 nan 0.000 0.447 12 A N 2.881 125.797 122.820 0.160 0.000 2.019 12 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 12 A C 0.312 177.966 177.584 0.118 0.000 1.164 12 A CA 1.813 53.917 52.037 0.110 0.000 0.644 12 A CB -0.845 18.204 19.000 0.081 0.000 0.805 12 A HN 0.911 nan 8.150 nan 0.000 0.449 13 N N -4.180 114.596 118.700 0.128 0.000 3.185 13 N HA 0.302 5.042 4.740 -0.000 0.000 0.238 13 N C -3.020 172.461 175.510 -0.048 0.000 1.451 13 N CA -1.011 52.084 53.050 0.076 0.000 0.888 13 N CB 0.722 39.324 38.487 0.192 0.000 1.413 13 N HN -0.202 nan 8.380 nan 0.000 0.511 14 P HA 0.155 nan 4.420 nan 0.000 0.245 14 P C -0.791 176.187 177.300 -0.536 0.000 1.212 14 P CA 0.432 63.230 63.100 -0.503 0.000 0.774 14 P CB -0.138 31.192 31.700 -0.617 0.000 0.999 15 F N 2.103 122.009 119.950 -0.073 0.000 2.385 15 F HA 0.467 4.994 4.527 -0.000 0.000 0.336 15 F C 1.204 176.933 175.800 -0.119 0.000 1.100 15 F CA -0.511 57.482 58.000 -0.013 0.000 1.116 15 F CB 0.733 39.856 39.000 0.205 0.000 1.166 15 F HN -0.164 nan 8.300 nan 0.000 0.511 16 M N 1.548 121.237 119.600 0.149 0.000 2.721 16 M HA 0.473 4.953 4.480 -0.000 0.000 0.271 16 M C -1.283 175.138 176.300 0.202 0.000 1.259 16 M CA -1.233 54.061 55.300 -0.011 0.000 0.835 16 M CB 2.106 34.651 32.600 -0.093 0.000 1.689 16 M HN 0.515 nan 8.290 nan 0.000 0.470 17 N N 1.251 120.053 118.700 0.171 0.000 2.453 17 N HA 0.394 5.134 4.740 -0.000 0.000 0.253 17 N C -0.641 174.910 175.510 0.068 0.000 1.252 17 N CA -0.125 53.049 53.050 0.207 0.000 0.917 17 N CB 0.830 39.411 38.487 0.156 0.000 1.117 17 N HN 0.839 nan 8.380 nan 0.000 0.442 18 A N 0.573 123.419 122.820 0.043 0.000 2.388 18 A HA 0.539 4.859 4.320 -0.000 0.000 0.257 18 A C 0.579 178.164 177.584 0.002 0.000 1.095 18 A CA -0.388 51.652 52.037 0.005 0.000 0.791 18 A CB -0.255 18.744 19.000 -0.001 0.000 1.029 18 A HN 0.986 nan 8.150 nan 0.000 0.489 19 A N 1.044 123.860 122.820 -0.006 0.000 2.565 19 A HA 0.463 4.783 4.320 -0.000 0.000 0.237 19 A C 1.627 179.200 177.584 -0.020 0.000 1.053 19 A CA 0.967 52.996 52.037 -0.013 0.000 0.755 19 A CB -0.633 18.360 19.000 -0.012 0.000 0.980 19 A HN 2.745 nan 8.150 nan 0.000 0.506 20 G N 0.656 109.437 108.800 -0.033 0.000 2.258 20 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.233 20 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.233 20 G C 0.188 175.062 174.900 -0.045 0.000 1.006 20 G CA 0.106 45.184 45.100 -0.037 0.000 0.620 20 G HN 1.548 nan 8.290 nan 0.000 0.511 21 V N 1.898 121.790 119.914 -0.037 0.000 2.370 21 V HA 0.650 4.769 4.120 -0.000 0.000 0.279 21 V C 1.034 177.114 176.094 -0.022 0.000 1.029 21 V CA 0.131 62.399 62.300 -0.053 0.000 0.870 21 V CB 1.366 33.158 31.823 -0.051 0.000 0.984 21 V HN 1.337 nan 8.190 nan 0.000 0.451 22 L N 6.213 127.416 121.223 -0.035 0.000 3.677 22 L HA -0.211 4.129 4.340 -0.000 0.000 0.464 22 L C 0.494 177.368 176.870 0.007 0.000 1.278 22 L CA 1.576 56.411 54.840 -0.008 0.000 0.806 22 L CB -0.783 41.289 42.059 0.020 0.000 1.610 22 L HN 1.088 nan 8.230 nan 0.000 0.867 23 C N -4.409 114.892 119.300 0.002 0.000 3.905 23 C HA 0.510 4.969 4.460 -0.000 0.000 0.330 23 C C 1.648 176.683 174.990 0.074 0.000 2.776 23 C CA 0.062 59.088 59.018 0.014 0.000 1.565 23 C CB -0.430 27.308 27.740 -0.003 0.000 3.175 23 C HN 0.463 nan 8.230 nan 0.000 0.359 24 S N 1.672 117.421 115.700 0.081 0.000 2.441 24 S HA 0.156 4.626 4.470 -0.000 0.000 0.224 24 S C 1.134 175.830 174.600 0.160 0.000 1.043 24 S CA 1.390 59.688 58.200 0.165 0.000 0.948 24 S CB 0.246 63.486 63.200 0.065 0.000 0.810 24 S HN 0.937 nan 8.310 nan 0.000 0.504 25 T N -0.646 113.920 114.554 0.020 0.000 2.948 25 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 25 T C 0.712 175.417 174.700 0.008 0.000 1.019 25 T CA -0.722 61.304 62.100 -0.123 0.000 1.013 25 T CB 1.857 70.653 68.868 -0.120 0.000 1.117 25 T HN 0.106 nan 8.240 nan 0.000 0.533 26 E N 0.183 120.414 120.200 0.052 0.000 2.085 26 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 26 E C 1.860 178.513 176.600 0.088 0.000 0.994 26 E CA 1.618 58.150 56.400 0.220 0.000 0.801 26 E CB -0.084 29.798 29.700 0.302 0.000 0.743 26 E HN 0.860 nan 8.360 nan 0.000 0.453 27 E N 0.291 120.514 120.200 0.039 0.000 2.049 27 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 27 E C 1.627 178.239 176.600 0.021 0.000 1.007 27 E CA 1.847 58.264 56.400 0.027 0.000 0.809 27 E CB -0.074 29.627 29.700 0.003 0.000 0.749 27 E HN 0.282 nan 8.360 nan 0.000 0.450 28 D N 0.489 120.892 120.400 0.005 0.000 2.104 28 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 28 D C 2.188 178.488 176.300 0.001 0.000 0.994 28 D CA 1.070 55.072 54.000 0.004 0.000 0.830 28 D CB -0.317 40.484 40.800 0.001 0.000 0.959 28 D HN 0.288 nan 8.370 nan 0.000 0.452 29 L N 0.282 121.478 121.223 -0.045 0.000 2.093 29 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 29 L C 2.597 179.493 176.870 0.043 0.000 1.085 29 L CA 0.909 55.679 54.840 -0.116 0.000 0.755 29 L CB -0.208 41.500 42.059 -0.585 0.000 0.904 29 L HN -0.073 nan 8.230 nan 0.000 0.435 30 R N -0.958 119.594 120.500 0.087 0.000 2.096 30 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 30 R C 2.498 178.844 176.300 0.076 0.000 1.127 30 R CA 1.586 57.758 56.100 0.120 0.000 0.968 30 R CB -0.831 29.535 30.300 0.109 0.000 0.861 30 R HN 0.455 nan 8.270 nan 0.000 0.440 31 C N 0.636 119.969 119.300 0.055 0.000 2.432 31 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 31 C C 2.655 177.679 174.990 0.056 0.000 1.249 31 C CA 0.621 59.668 59.018 0.049 0.000 1.725 31 C CB -0.559 27.205 27.740 0.040 0.000 2.028 31 C HN 0.413 nan 8.230 nan 0.000 0.477 32 M N 0.589 120.222 119.600 0.055 0.000 2.149 32 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 32 M C 2.093 178.411 176.300 0.029 0.000 1.064 32 M CA 1.983 57.309 55.300 0.044 0.000 1.102 32 M CB -1.911 30.711 32.600 0.036 0.000 1.369 32 M HN 0.483 nan 8.290 nan 0.000 0.408 33 T N 0.696 115.296 114.554 0.076 0.000 2.821 33 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 33 T C 1.753 176.471 174.700 0.031 0.000 1.046 33 T CA 1.457 63.608 62.100 0.086 0.000 1.139 33 T CB -0.230 68.719 68.868 0.135 0.000 0.871 33 T HN 0.491 nan 8.240 nan 0.000 0.454 34 A N 1.722 124.562 122.820 0.033 0.000 2.119 34 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 34 A C 1.699 179.298 177.584 0.024 0.000 1.153 34 A CA 0.688 52.739 52.037 0.023 0.000 0.692 34 A CB -0.528 18.489 19.000 0.028 0.000 0.799 34 A HN 0.555 nan 8.150 nan 0.000 0.458 35 S N -0.063 115.652 115.700 0.025 0.000 2.617 35 S HA 0.210 4.680 4.470 -0.000 0.000 0.259 35 S C 1.077 175.674 174.600 -0.005 0.000 1.301 35 S CA 0.318 58.540 58.200 0.038 0.000 0.984 35 S CB 0.761 64.004 63.200 0.070 0.000 0.954 35 S HN 0.838 nan 8.310 nan 0.000 0.572 36 S N 0.064 115.782 115.700 0.029 0.000 2.650 36 S HA 0.128 4.598 4.470 -0.000 0.000 0.219 36 S C 0.792 175.353 174.600 -0.066 0.000 0.960 36 S CA -0.014 58.198 58.200 0.021 0.000 0.925 36 S CB -1.249 62.002 63.200 0.084 0.000 0.775 36 S HN 1.088 nan 8.310 nan 0.000 0.525 37 S N 0.600 116.087 115.700 -0.355 0.000 2.563 37 S HA 0.400 4.870 4.470 -0.000 0.000 0.284 37 S C 1.376 175.874 174.600 -0.169 0.000 1.331 37 S CA -0.123 57.728 58.200 -0.582 0.000 1.047 37 S CB 0.746 63.231 63.200 -1.191 0.000 0.859 37 S HN 0.396 nan 8.310 nan 0.000 0.514 38 G N 1.338 110.117 108.800 -0.035 0.000 2.484 38 G HA2 0.432 4.392 3.960 -0.000 0.000 0.218 38 G HA3 0.432 4.392 3.960 -0.000 0.000 0.218 38 G C 0.406 175.418 174.900 0.188 0.000 1.130 38 G CA 0.442 45.605 45.100 0.106 0.000 0.784 38 G HN 1.381 nan 8.290 nan 0.000 0.543 39 A N -1.129 121.755 122.820 0.107 0.000 2.557 39 A HA 0.752 5.072 4.320 -0.000 0.000 0.292 39 A C -1.417 176.209 177.584 0.070 0.000 1.139 39 A CA -0.512 51.640 52.037 0.193 0.000 0.665 39 A CB 0.743 20.043 19.000 0.501 0.000 1.285 39 A HN 0.883 nan 8.150 nan 0.000 0.433 40 L N -1.838 119.467 121.223 0.137 0.000 2.415 40 L HA 0.994 5.334 4.340 -0.000 0.000 0.256 40 L C -1.439 175.535 176.870 0.173 0.000 1.010 40 L CA -1.053 53.837 54.840 0.083 0.000 0.826 40 L CB 1.750 43.829 42.059 0.034 0.000 1.405 40 L HN 0.996 nan 8.230 nan 0.000 0.410 41 V N 1.184 121.161 119.914 0.105 0.000 2.709 41 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 41 V C 0.123 176.242 176.094 0.043 0.000 1.062 41 V CA 0.204 62.580 62.300 0.127 0.000 0.901 41 V CB 2.430 34.302 31.823 0.082 0.000 1.003 41 V HN 1.142 nan 8.190 nan 0.000 0.425 42 S N 4.773 120.489 115.700 0.026 0.000 2.614 42 S HA 0.465 4.935 4.470 -0.000 0.000 0.265 42 S C -0.087 174.421 174.600 -0.155 0.000 1.303 42 S CA -0.485 57.678 58.200 -0.061 0.000 1.000 42 S CB 0.896 64.065 63.200 -0.052 0.000 0.935 42 S HN 0.939 nan 8.310 nan 0.000 0.551 43 K N 1.450 121.703 120.400 -0.246 0.000 2.489 43 K HA 0.098 4.418 4.320 -0.000 0.000 0.278 43 K C -0.206 176.185 176.600 -0.348 0.000 1.000 43 K CA 0.449 56.583 56.287 -0.255 0.000 1.012 43 K CB -0.201 32.181 32.500 -0.196 0.000 0.903 43 K HN 0.574 nan 8.250 nan 0.000 0.485 44 S N 3.437 119.033 115.700 -0.173 0.000 2.575 44 S HA 0.030 4.500 4.470 -0.000 0.000 0.295 44 S C 0.099 174.619 174.600 -0.133 0.000 1.267 44 S CA -0.197 57.928 58.200 -0.125 0.000 1.074 44 S CB -0.893 62.272 63.200 -0.059 0.000 0.829 44 S HN 0.731 nan 8.310 nan 0.000 0.497 45 C N 2.869 122.112 119.300 -0.095 0.000 2.595 45 C HA 0.973 5.433 4.460 -0.000 0.000 0.338 45 C C 0.394 175.436 174.990 0.087 0.000 1.219 45 C CA -0.853 58.180 59.018 0.025 0.000 1.811 45 C CB 0.832 28.652 27.740 0.134 0.000 2.313 45 C HN 0.798 nan 8.230 nan 0.000 0.499 46 T N -1.248 113.388 114.554 0.137 0.000 2.926 46 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 46 T C 0.742 175.526 174.700 0.139 0.000 1.054 46 T CA -0.233 61.920 62.100 0.089 0.000 1.015 46 T CB 1.270 70.176 68.868 0.064 0.000 1.167 46 T HN 0.692 nan 8.240 nan 0.000 0.526 47 S N 0.393 116.132 115.700 0.064 0.000 2.370 47 S HA 0.155 4.625 4.470 -0.000 0.000 0.226 47 S C 1.159 175.844 174.600 0.141 0.000 1.033 47 S CA 1.081 59.331 58.200 0.085 0.000 1.011 47 S CB -0.586 62.617 63.200 0.005 0.000 0.852 47 S HN 1.054 nan 8.310 nan 0.000 0.457 48 A N 1.407 124.289 122.820 0.103 0.000 2.320 48 A HA 0.691 5.011 4.320 -0.000 0.000 0.334 48 A C -2.822 174.826 177.584 0.106 0.000 1.147 48 A CA -2.050 50.045 52.037 0.096 0.000 0.820 48 A CB 0.341 19.378 19.000 0.061 0.000 1.218 48 A HN 0.066 nan 8.150 nan 0.000 0.482 49 P HA 0.271 nan 4.420 nan 0.000 0.268 49 P C -0.692 176.647 177.300 0.065 0.000 1.208 49 P CA 0.226 63.377 63.100 0.085 0.000 0.777 49 P CB 0.406 32.135 31.700 0.049 0.000 0.875 50 R N 1.587 122.126 120.500 0.064 0.000 2.628 50 R HA 0.235 4.575 4.340 -0.000 0.000 0.288 50 R C 0.158 176.479 176.300 0.035 0.000 0.980 50 R CA -0.619 55.508 56.100 0.047 0.000 0.891 50 R CB 1.448 31.777 30.300 0.049 0.000 1.188 50 R HN 0.332 nan 8.270 nan 0.000 0.450 51 D N 1.179 121.594 120.400 0.025 0.000 2.269 51 D HA 0.055 4.695 4.640 -0.000 0.000 0.208 51 D C 1.098 177.411 176.300 0.022 0.000 0.963 51 D CA 1.456 55.467 54.000 0.019 0.000 0.864 51 D CB 0.127 40.935 40.800 0.015 0.000 0.936 51 D HN 0.817 nan 8.370 nan 0.000 0.505 52 G N 0.361 109.177 108.800 0.026 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 -0.208 174.708 174.900 0.028 0.000 1.353 52 G CA -0.573 44.544 45.100 0.028 0.000 0.872 52 G HN 0.157 nan 8.290 nan 0.000 0.557 53 N N 1.406 120.126 118.700 0.032 0.000 2.424 53 N HA 0.549 5.289 4.740 -0.000 0.000 0.257 53 N C -2.260 173.270 175.510 0.034 0.000 1.250 53 N CA -0.890 52.180 53.050 0.034 0.000 0.946 53 N CB 0.129 38.641 38.487 0.041 0.000 1.175 53 N HN 0.396 nan 8.380 nan 0.000 0.477 54 P HA 0.112 nan 4.420 nan 0.000 0.271 54 P C -0.382 176.941 177.300 0.038 0.000 1.218 54 P CA 0.095 63.214 63.100 0.032 0.000 0.780 54 P CB 0.619 32.337 31.700 0.029 0.000 0.901 55 E N 3.150 123.371 120.200 0.035 0.000 2.349 55 E HA 0.235 4.585 4.350 -0.000 0.000 0.265 55 E C -1.865 174.757 176.600 0.037 0.000 1.064 55 E CA -1.729 54.695 56.400 0.040 0.000 0.886 55 E CB -0.074 29.647 29.700 0.035 0.000 1.036 55 E HN 0.429 nan 8.360 nan 0.000 0.413 56 P HA 0.050 nan 4.420 nan 0.000 0.275 56 P C -0.445 176.893 177.300 0.063 0.000 1.227 56 P CA 0.076 63.206 63.100 0.051 0.000 0.781 56 P CB 0.695 32.420 31.700 0.043 0.000 0.906 57 R N 1.433 121.985 120.500 0.088 0.000 2.539 57 R HA 0.229 4.569 4.340 -0.000 0.000 0.342 57 R C -0.801 175.599 176.300 0.165 0.000 0.941 57 R CA -0.424 55.737 56.100 0.103 0.000 1.146 57 R CB 0.290 30.644 30.300 0.089 0.000 1.541 57 R HN 0.426 nan 8.270 nan 0.000 0.525 58 Y N 1.429 121.743 120.300 0.023 0.000 2.433 58 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 58 Y C -1.575 174.325 175.900 0.000 0.000 1.026 58 Y CA -1.070 57.043 58.100 0.021 0.000 1.037 58 Y CB 2.050 40.514 38.460 0.007 0.000 1.245 58 Y HN -0.118 nan 8.280 nan 0.000 0.443 59 M N 5.242 124.429 119.600 -0.688 0.000 2.378 59 M HA 0.668 5.148 4.480 -0.000 0.000 0.289 59 M C -1.205 174.580 176.300 -0.859 0.000 1.136 59 M CA -0.651 54.276 55.300 -0.621 0.000 0.917 59 M CB 1.742 34.202 32.600 -0.234 0.000 1.669 59 M HN 0.806 nan 8.290 nan 0.000 0.461 60 A N 2.864 125.166 122.820 -0.864 0.000 2.356 60 A HA 1.014 5.333 4.320 -0.000 0.000 0.323 60 A C -1.479 175.612 177.584 -0.821 0.000 1.119 60 A CA -0.340 51.355 52.037 -0.570 0.000 0.790 60 A CB 1.281 20.162 19.000 -0.199 0.000 1.273 60 A HN 0.686 nan 8.150 nan 0.000 0.452 61 F N -0.125 119.825 119.950 -0.001 0.000 2.664 61 F HA 0.521 5.048 4.527 -0.000 0.000 0.317 61 F C -1.701 174.094 175.800 -0.009 0.000 1.108 61 F CA -1.597 56.407 58.000 0.007 0.000 0.957 61 F CB 1.415 40.438 39.000 0.038 0.000 1.365 61 F HN 0.369 nan 8.300 nan 0.000 0.475 62 P HA -0.098 nan 4.420 nan 0.000 0.216 62 P C 1.224 178.474 177.300 -0.085 0.000 1.150 62 P CA 1.554 64.666 63.100 0.020 0.000 0.843 62 P CB 0.247 31.949 31.700 0.003 0.000 0.787 63 L N -3.035 118.094 121.223 -0.157 0.000 2.592 63 L HA 0.347 4.687 4.340 -0.000 0.000 0.227 63 L C 1.223 177.801 176.870 -0.486 0.000 1.127 63 L CA 0.160 54.706 54.840 -0.489 0.000 0.884 63 L CB -0.329 41.197 42.059 -0.887 0.000 1.065 63 L HN 0.130 nan 8.230 nan 0.000 0.457 64 G N -0.243 108.550 108.800 -0.012 0.000 2.332 64 G HA2 0.047 4.007 3.960 -0.000 0.000 0.265 64 G HA3 0.047 4.007 3.960 -0.000 0.000 0.265 64 G C -1.221 173.888 174.900 0.349 0.000 1.329 64 G CA -0.050 45.197 45.100 0.246 0.000 0.949 64 G HN 0.095 nan 8.290 nan 0.000 0.476 65 S N -1.236 114.660 115.700 0.325 0.000 2.599 65 S HA 0.839 5.309 4.470 -0.000 0.000 0.294 65 S C -0.782 173.907 174.600 0.149 0.000 1.094 65 S CA -0.527 57.764 58.200 0.151 0.000 0.931 65 S CB 2.215 65.459 63.200 0.074 0.000 1.093 65 S HN 1.561 nan 8.310 nan 0.000 0.488 66 I N 1.938 122.526 120.570 0.029 0.000 2.545 66 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 66 I C -1.726 174.392 176.117 0.002 0.000 1.040 66 I CA -0.657 60.662 61.300 0.032 0.000 1.068 66 I CB 1.824 39.842 38.000 0.030 0.000 1.251 66 I HN 1.066 nan 8.210 nan 0.000 0.424 67 N N 3.371 122.122 118.700 0.085 0.000 2.331 67 N HA 0.395 5.134 4.740 -0.000 0.000 0.280 67 N C -1.712 173.865 175.510 0.112 0.000 1.155 67 N CA -0.635 52.503 53.050 0.146 0.000 0.822 67 N CB 2.242 40.896 38.487 0.279 0.000 1.619 67 N HN 0.261 nan 8.380 nan 0.000 0.476 68 S N 2.323 118.087 115.700 0.108 0.000 2.128 68 S HA 0.240 4.710 4.470 -0.000 0.000 0.157 68 S C 0.582 175.230 174.600 0.079 0.000 1.650 68 S CA -0.657 57.595 58.200 0.087 0.000 1.269 68 S CB -0.289 62.961 63.200 0.083 0.000 1.227 68 S HN 0.594 nan 8.310 nan 0.000 0.405 69 M N 1.410 121.058 119.600 0.080 0.000 2.086 69 M HA 0.134 4.613 4.480 -0.000 0.000 0.261 69 M C 1.856 178.183 176.300 0.046 0.000 1.067 69 M CA 1.754 57.092 55.300 0.064 0.000 1.116 69 M CB -1.760 30.870 32.600 0.050 0.000 1.348 69 M HN 0.882 nan 8.290 nan 0.000 0.407 70 G N 0.624 109.447 108.800 0.040 0.000 2.171 70 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.238 70 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.238 70 G C 0.292 175.208 174.900 0.026 0.000 1.039 70 G CA 0.119 45.238 45.100 0.031 0.000 0.759 70 G HN 0.521 nan 8.290 nan 0.000 0.501 71 L N -1.947 119.290 121.223 0.022 0.000 3.660 71 L HA -0.127 4.213 4.340 -0.000 0.000 0.440 71 L C -1.443 175.446 176.870 0.032 0.000 1.262 71 L CA 0.510 55.362 54.840 0.020 0.000 0.837 71 L CB -1.310 40.760 42.059 0.017 0.000 1.689 71 L HN 0.403 nan 8.230 nan 0.000 0.890 72 P HA 0.176 nan 4.420 nan 0.000 0.271 72 P C -0.565 176.771 177.300 0.059 0.000 1.226 72 P CA 0.325 63.447 63.100 0.038 0.000 0.765 72 P CB 0.993 32.708 31.700 0.026 0.000 0.835 73 N N 1.272 120.028 118.700 0.093 0.000 2.859 73 N HA 0.196 4.936 4.740 -0.000 0.000 0.250 73 N C -0.063 175.563 175.510 0.193 0.000 1.341 73 N CA -0.935 52.230 53.050 0.192 0.000 0.881 73 N CB 0.308 38.921 38.487 0.211 0.000 1.516 73 N HN 0.018 nan 8.380 nan 0.000 0.503 74 L N 0.321 121.686 121.223 0.236 0.000 2.599 74 L HA 0.364 4.704 4.340 -0.000 0.000 0.230 74 L C 0.823 177.746 176.870 0.088 0.000 1.141 74 L CA 0.664 55.490 54.840 -0.022 0.000 0.877 74 L CB -1.227 40.544 42.059 -0.479 0.000 1.009 74 L HN 0.999 nan 8.230 nan 0.000 0.447 75 G N -0.879 108.102 108.800 0.302 0.000 2.712 75 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.686 75 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.686 75 G C -0.088 175.062 174.900 0.418 0.000 1.181 75 G CA -0.250 45.030 45.100 0.300 0.000 0.762 75 G HN 0.017 nan 8.290 nan 0.000 0.641 76 F N 1.259 121.368 119.950 0.264 0.000 2.154 76 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 76 F C 2.187 178.097 175.800 0.185 0.000 1.087 76 F CA 2.722 60.874 58.000 0.253 0.000 1.274 76 F CB 0.017 39.098 39.000 0.134 0.000 1.009 76 F HN 0.520 nan 8.300 nan 0.000 0.485 77 D N -0.016 120.420 120.400 0.060 0.000 2.133 77 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 77 D C 2.070 178.280 176.300 -0.150 0.000 0.997 77 D CA 1.737 55.685 54.000 -0.086 0.000 0.840 77 D CB -0.902 39.924 40.800 0.044 0.000 0.947 77 D HN 0.424 nan 8.370 nan 0.000 0.452 78 F N 0.582 120.404 119.950 -0.214 0.000 2.075 78 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 78 F C 2.051 177.646 175.800 -0.342 0.000 1.113 78 F CA 1.304 59.112 58.000 -0.319 0.000 1.218 78 F CB -0.595 38.114 39.000 -0.484 0.000 0.984 78 F HN -0.080 nan 8.300 nan 0.000 0.472 79 Y N -0.167 119.978 120.300 -0.257 0.000 2.293 79 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 79 Y C 2.235 177.938 175.900 -0.327 0.000 1.137 79 Y CA 1.240 59.159 58.100 -0.302 0.000 1.202 79 Y CB -1.052 37.394 38.460 -0.024 0.000 0.990 79 Y HN 0.195 nan 8.280 nan 0.000 0.537 80 L N 0.751 121.742 121.223 -0.387 0.000 2.046 80 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 80 L C 2.390 179.108 176.870 -0.254 0.000 1.077 80 L CA 1.850 56.446 54.840 -0.407 0.000 0.747 80 L CB -0.633 40.967 42.059 -0.764 0.000 0.896 80 L HN 0.119 nan 8.230 nan 0.000 0.432 81 K N -1.830 118.392 120.400 -0.297 0.000 2.057 81 K HA -0.281 4.039 4.320 -0.000 0.000 0.207 81 K C 2.289 178.743 176.600 -0.243 0.000 1.049 81 K CA 1.845 57.993 56.287 -0.232 0.000 0.931 81 K CB -0.481 31.892 32.500 -0.212 0.000 0.714 81 K HN 0.399 nan 8.250 nan 0.000 0.440 82 Y N 0.872 120.872 120.300 -0.499 0.000 2.128 82 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 82 Y C 2.040 177.854 175.900 -0.143 0.000 1.154 82 Y CA 1.936 59.808 58.100 -0.380 0.000 1.149 82 Y CB -0.539 37.600 38.460 -0.534 0.000 0.976 82 Y HN 0.175 nan 8.280 nan 0.000 0.505 83 A N -0.487 122.286 122.820 -0.079 0.000 1.902 83 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 83 A C 2.442 180.061 177.584 0.057 0.000 1.181 83 A CA 2.371 54.414 52.037 0.011 0.000 0.623 83 A CB -1.282 17.783 19.000 0.107 0.000 0.818 83 A HN 0.613 nan 8.150 nan 0.000 0.443 84 S N -0.841 114.845 115.700 -0.024 0.000 2.406 84 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 84 S C 1.125 175.711 174.600 -0.023 0.000 1.030 84 S CA 1.275 59.471 58.200 -0.007 0.000 0.958 84 S CB -0.161 63.017 63.200 -0.035 0.000 0.811 84 S HN 0.468 nan 8.310 nan 0.000 0.489 85 D N 0.454 120.803 120.400 -0.085 0.000 2.469 85 D HA 0.355 4.995 4.640 -0.000 0.000 0.240 85 D C 1.692 177.916 176.300 -0.128 0.000 1.087 85 D CA 0.343 54.293 54.000 -0.084 0.000 0.876 85 D CB 0.186 40.940 40.800 -0.077 0.000 1.160 85 D HN 0.354 nan 8.370 nan 0.000 0.497 86 L N -0.606 120.464 121.223 -0.255 0.000 2.547 86 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 86 L C 1.077 177.659 176.870 -0.480 0.000 1.048 86 L CA -0.108 54.541 54.840 -0.319 0.000 0.859 86 L CB 0.104 42.006 42.059 -0.261 0.000 1.128 86 L HN 0.098 nan 8.230 nan 0.000 0.483 87 H N 1.890 120.420 119.070 -0.899 0.000 2.848 87 H HA -0.035 4.521 4.556 -0.000 0.000 0.341 87 H C -0.835 174.204 175.328 -0.482 0.000 1.060 87 H CA 0.098 55.628 56.048 -0.862 0.000 1.444 87 H CB 1.024 30.139 29.762 -1.077 0.000 1.446 87 H HN -0.024 nan 8.280 nan 0.000 0.583 88 D N 4.845 124.649 120.400 -0.994 0.000 2.441 88 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 88 D C 0.207 176.084 176.300 -0.704 0.000 1.156 88 D CA -0.160 53.476 54.000 -0.606 0.000 0.896 88 D CB -0.263 40.314 40.800 -0.372 0.000 1.028 88 D HN 0.503 nan 8.370 nan 0.000 0.509 89 Y N 1.247 121.391 120.300 -0.260 0.000 2.574 89 Y HA -0.165 4.385 4.550 -0.000 0.000 0.294 89 Y C 2.612 178.470 175.900 -0.070 0.000 1.142 89 Y CA 0.944 59.012 58.100 -0.052 0.000 1.314 89 Y CB -0.051 38.427 38.460 0.030 0.000 0.991 89 Y HN 0.411 nan 8.280 nan 0.000 0.555 90 S N -0.575 115.132 115.700 0.012 0.000 2.447 90 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 90 S C 1.849 176.428 174.600 -0.036 0.000 1.006 90 S CA 0.596 58.789 58.200 -0.012 0.000 0.957 90 S CB -0.020 63.164 63.200 -0.026 0.000 0.773 90 S HN 0.232 nan 8.310 nan 0.000 0.507 91 K N 1.855 122.206 120.400 -0.082 0.000 2.021 91 K HA 0.146 4.466 4.320 -0.000 0.000 0.205 91 K C 0.762 177.348 176.600 -0.023 0.000 1.047 91 K CA 1.199 57.447 56.287 -0.065 0.000 0.943 91 K CB -0.214 32.222 32.500 -0.107 0.000 0.725 91 K HN 0.807 nan 8.250 nan 0.000 0.439 92 K N -0.465 119.940 120.400 0.009 0.000 2.660 92 K HA 0.330 4.649 4.320 -0.000 0.000 0.285 92 K C -3.290 173.366 176.600 0.094 0.000 0.997 92 K CA -1.554 54.752 56.287 0.031 0.000 0.861 92 K CB 1.415 33.945 32.500 0.049 0.000 1.469 92 K HN -0.302 nan 8.250 nan 0.000 0.395 93 P HA 0.109 nan 4.420 nan 0.000 0.272 93 P C -1.158 176.085 177.300 -0.096 0.000 1.223 93 P CA -0.542 62.499 63.100 -0.098 0.000 0.784 93 P CB 0.408 31.826 31.700 -0.470 0.000 0.923 94 L N 3.522 124.617 121.223 -0.213 0.000 2.341 94 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 94 L C -1.408 175.325 176.870 -0.228 0.000 1.005 94 L CA -0.350 54.334 54.840 -0.261 0.000 0.818 94 L CB 0.417 42.143 42.059 -0.555 0.000 1.259 94 L HN 0.125 nan 8.230 nan 0.000 0.418 95 F N 5.061 125.018 119.950 0.011 0.000 2.450 95 F HA 0.561 5.087 4.527 -0.000 0.000 0.332 95 F C -0.236 175.609 175.800 0.075 0.000 1.093 95 F CA -0.477 57.575 58.000 0.087 0.000 1.003 95 F CB 1.674 40.745 39.000 0.118 0.000 1.151 95 F HN 0.341 nan 8.300 nan 0.000 0.474 96 L N 2.581 123.967 121.223 0.272 0.000 2.325 96 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 96 L C -0.307 176.661 176.870 0.164 0.000 1.004 96 L CA -0.288 54.661 54.840 0.182 0.000 0.823 96 L CB 1.314 43.479 42.059 0.177 0.000 1.236 96 L HN 0.630 nan 8.230 nan 0.000 0.415 97 S N 6.040 121.790 115.700 0.082 0.000 2.480 97 S HA 0.624 5.094 4.470 -0.000 0.000 0.286 97 S C -0.404 174.199 174.600 0.005 0.000 1.180 97 S CA -0.752 57.475 58.200 0.047 0.000 1.075 97 S CB 0.589 63.795 63.200 0.011 0.000 0.996 97 S HN 0.542 nan 8.310 nan 0.000 0.487 98 I N 1.772 122.342 120.570 0.000 0.000 2.646 98 I HA 0.739 4.909 4.170 -0.000 0.000 0.299 98 I C -0.332 175.765 176.117 -0.033 0.000 1.036 98 I CA -0.563 60.727 61.300 -0.017 0.000 1.074 98 I CB 2.297 40.262 38.000 -0.058 0.000 1.258 98 I HN 0.525 nan 8.210 nan 0.000 0.430 99 S N 4.009 119.694 115.700 -0.025 0.000 2.359 99 S HA 0.492 4.962 4.470 -0.000 0.000 0.148 99 S C 0.139 174.737 174.600 -0.004 0.000 1.610 99 S CA -0.341 57.851 58.200 -0.014 0.000 1.274 99 S CB -0.171 63.019 63.200 -0.017 0.000 1.380 99 S HN 1.128 nan 8.310 nan 0.000 0.380 100 G N 1.264 110.053 108.800 -0.018 0.000 2.559 100 G HA2 0.279 4.239 3.960 -0.000 0.000 0.235 100 G HA3 0.279 4.239 3.960 -0.000 0.000 0.235 100 G C 0.682 175.599 174.900 0.028 0.000 1.266 100 G CA -0.385 44.700 45.100 -0.025 0.000 0.847 100 G HN 0.669 nan 8.290 nan 0.000 0.583 101 L N 0.739 121.971 121.223 0.015 0.000 2.592 101 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 101 L C 1.095 177.999 176.870 0.056 0.000 1.127 101 L CA 0.306 55.168 54.840 0.038 0.000 0.884 101 L CB -0.716 41.354 42.059 0.018 0.000 1.065 101 L HN 0.622 nan 8.230 nan 0.000 0.457 102 S N -3.265 112.444 115.700 0.014 0.000 2.588 102 S HA 0.196 4.666 4.470 -0.000 0.000 0.269 102 S C 0.152 174.555 174.600 -0.328 0.000 1.157 102 S CA -0.472 57.699 58.200 -0.048 0.000 0.824 102 S CB 2.020 65.181 63.200 -0.065 0.000 1.126 102 S HN -0.239 nan 8.310 nan 0.000 0.464 103 V N 1.232 120.774 119.914 -0.621 0.000 2.343 103 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 103 V C 2.194 178.025 176.094 -0.438 0.000 1.051 103 V CA 2.730 64.493 62.300 -0.894 0.000 1.036 103 V CB -1.094 30.243 31.823 -0.810 0.000 0.654 103 V HN 0.946 nan 8.190 nan 0.000 0.451 104 E N 0.139 120.176 120.200 -0.272 0.000 2.085 104 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 104 E C 2.163 178.655 176.600 -0.181 0.000 0.994 104 E CA 1.794 58.083 56.400 -0.184 0.000 0.801 104 E CB -0.277 29.350 29.700 -0.121 0.000 0.743 104 E HN 0.802 nan 8.360 nan 0.000 0.453 105 E N 0.285 120.378 120.200 -0.177 0.000 2.072 105 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 105 E C 1.638 178.109 176.600 -0.215 0.000 0.985 105 E CA 0.951 57.255 56.400 -0.161 0.000 0.801 105 E CB 0.062 29.695 29.700 -0.113 0.000 0.750 105 E HN 0.160 nan 8.360 nan 0.000 0.452 106 N N 0.325 118.879 118.700 -0.244 0.000 2.120 106 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 106 N C 1.954 177.290 175.510 -0.290 0.000 1.024 106 N CA 1.189 54.077 53.050 -0.269 0.000 0.852 106 N CB -0.308 38.018 38.487 -0.268 0.000 1.003 106 N HN 0.070 nan 8.380 nan 0.000 0.424 107 V N 1.836 121.592 119.914 -0.263 0.000 2.287 107 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 107 V C 2.477 178.458 176.094 -0.189 0.000 1.053 107 V CA 1.862 64.036 62.300 -0.210 0.000 1.027 107 V CB -0.993 30.727 31.823 -0.172 0.000 0.646 107 V HN 0.298 nan 8.190 nan 0.000 0.447 108 A N -0.661 122.042 122.820 -0.194 0.000 1.908 108 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 108 A C 2.249 179.664 177.584 -0.281 0.000 1.181 108 A CA 2.430 54.358 52.037 -0.182 0.000 0.627 108 A CB -0.479 18.427 19.000 -0.157 0.000 0.818 108 A HN 0.510 nan 8.150 nan 0.000 0.445 109 M N -0.293 119.032 119.600 -0.458 0.000 2.099 109 M HA -0.125 4.354 4.480 -0.000 0.000 0.262 109 M C 2.240 178.240 176.300 -0.500 0.000 1.067 109 M CA 1.856 56.622 55.300 -0.891 0.000 1.124 109 M CB -0.527 31.438 32.600 -1.059 0.000 1.353 109 M HN 0.470 nan 8.290 nan 0.000 0.410 110 V N -1.533 118.191 119.914 -0.317 0.000 2.626 110 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 110 V C 2.049 178.187 176.094 0.073 0.000 1.067 110 V CA 1.464 63.659 62.300 -0.175 0.000 1.081 110 V CB -0.977 30.633 31.823 -0.355 0.000 0.686 110 V HN 0.392 nan 8.190 nan 0.000 0.468 111 R N 0.336 120.838 120.500 0.003 0.000 2.096 111 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 111 R C 2.577 178.937 176.300 0.099 0.000 1.127 111 R CA 1.938 58.070 56.100 0.053 0.000 0.968 111 R CB -0.312 29.991 30.300 0.004 0.000 0.861 111 R HN 0.513 nan 8.270 nan 0.000 0.440 112 R N -0.137 120.437 120.500 0.122 0.000 2.173 112 R HA 0.001 4.341 4.340 -0.000 0.000 0.208 112 R C 2.059 178.544 176.300 0.309 0.000 1.035 112 R CA 0.287 56.523 56.100 0.226 0.000 1.004 112 R CB -0.111 30.394 30.300 0.342 0.000 0.917 112 R HN 0.068 nan 8.270 nan 0.000 0.462 113 L N 0.848 122.299 121.223 0.380 0.000 2.093 113 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 113 L C 2.148 179.221 176.870 0.340 0.000 1.085 113 L CA 1.605 56.680 54.840 0.392 0.000 0.755 113 L CB -0.605 41.684 42.059 0.383 0.000 0.904 113 L HN 0.104 nan 8.230 nan 0.000 0.435 114 A N 1.000 124.021 122.820 0.336 0.000 1.869 114 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 114 A C 0.053 177.661 177.584 0.040 0.000 1.203 114 A CA 2.376 54.480 52.037 0.112 0.000 0.638 114 A CB -2.352 16.652 19.000 0.007 0.000 0.831 114 A HN 0.500 nan 8.150 nan 0.000 0.450 115 P HA -0.093 nan 4.420 nan 0.000 0.218 115 P C 1.566 178.880 177.300 0.024 0.000 1.148 115 P CA 1.574 64.689 63.100 0.024 0.000 0.822 115 P CB -0.273 31.445 31.700 0.031 0.000 0.784 116 V N 0.655 120.603 119.914 0.058 0.000 2.453 116 V HA -0.159 3.960 4.120 -0.000 0.000 0.247 116 V C 2.837 178.955 176.094 0.040 0.000 1.048 116 V CA 1.948 64.274 62.300 0.045 0.000 1.049 116 V CB -1.704 30.157 31.823 0.064 0.000 0.672 116 V HN 0.092 nan 8.190 nan 0.000 0.457 117 A N -0.445 122.428 122.820 0.087 0.000 1.902 117 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 117 A C 2.189 179.773 177.584 0.000 0.000 1.181 117 A CA 2.026 54.110 52.037 0.078 0.000 0.623 117 A CB -0.497 18.594 19.000 0.151 0.000 0.818 117 A HN 0.617 nan 8.150 nan 0.000 0.443 118 Q N -1.252 118.533 119.800 -0.026 0.000 2.084 118 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 118 Q C 2.127 178.092 176.000 -0.058 0.000 0.978 118 Q CA 1.718 57.492 55.803 -0.047 0.000 0.844 118 Q CB -0.114 28.595 28.738 -0.049 0.000 0.898 118 Q HN 0.750 nan 8.270 nan 0.000 0.426 119 E N 0.382 120.547 120.200 -0.059 0.000 2.086 119 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 119 E C 1.336 177.850 176.600 -0.144 0.000 0.975 119 E CA 1.100 57.451 56.400 -0.082 0.000 0.813 119 E CB 0.358 30.021 29.700 -0.061 0.000 0.768 119 E HN -0.014 nan 8.360 nan 0.000 0.457 120 K N -1.485 118.804 120.400 -0.185 0.000 2.370 120 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 120 K C 0.974 177.280 176.600 -0.490 0.000 1.070 120 K CA 0.703 56.740 56.287 -0.416 0.000 0.998 120 K CB 1.041 33.293 32.500 -0.414 0.000 0.911 120 K HN 0.241 nan 8.250 nan 0.000 0.533 121 G N 2.092 110.782 108.800 -0.183 0.000 2.143 121 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 121 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 121 G C 0.225 175.181 174.900 0.094 0.000 0.981 121 G CA 0.403 45.502 45.100 -0.002 0.000 0.665 121 G HN 0.193 nan 8.290 nan 0.000 0.528 122 V N 0.516 120.474 119.914 0.074 0.000 2.788 122 V HA 0.445 4.564 4.120 -0.000 0.000 0.307 122 V C 0.768 176.919 176.094 0.095 0.000 1.069 122 V CA 0.367 62.752 62.300 0.142 0.000 1.173 122 V CB 0.850 32.799 31.823 0.209 0.000 0.925 122 V HN 0.360 nan 8.190 nan 0.000 0.492 123 L N 6.769 127.979 121.223 -0.023 0.000 2.313 123 L HA 0.460 4.800 4.340 -0.000 0.000 0.283 123 L C -0.403 176.659 176.870 0.319 0.000 1.013 123 L CA -0.753 54.138 54.840 0.084 0.000 0.816 123 L CB 1.624 43.507 42.059 -0.293 0.000 1.236 123 L HN 0.605 nan 8.230 nan 0.000 0.419 124 L N 3.762 125.221 121.223 0.393 0.000 2.360 124 L HA 0.259 4.599 4.340 -0.000 0.000 0.276 124 L C -0.001 177.116 176.870 0.411 0.000 1.121 124 L CA 0.478 55.488 54.840 0.284 0.000 0.845 124 L CB 0.804 42.847 42.059 -0.025 0.000 1.143 124 L HN 0.606 nan 8.230 nan 0.000 0.452 125 E N 4.722 125.129 120.200 0.344 0.000 2.114 125 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 125 E C -1.454 175.193 176.600 0.078 0.000 0.896 125 E CA -0.905 55.645 56.400 0.251 0.000 0.750 125 E CB 1.205 31.105 29.700 0.334 0.000 1.121 125 E HN 0.654 nan 8.360 nan 0.000 0.413 126 L N 5.442 126.680 121.223 0.024 0.000 2.278 126 L HA 0.305 4.645 4.340 -0.000 0.000 0.287 126 L C -0.591 176.264 176.870 -0.025 0.000 1.072 126 L CA -0.227 54.601 54.840 -0.020 0.000 0.819 126 L CB 0.736 42.787 42.059 -0.014 0.000 1.176 126 L HN 0.419 nan 8.230 nan 0.000 0.435 127 N N 5.488 124.170 118.700 -0.029 0.000 2.415 127 N HA 0.172 4.912 4.740 -0.000 0.000 0.246 127 N C -0.245 175.226 175.510 -0.065 0.000 1.078 127 N CA -0.008 53.015 53.050 -0.046 0.000 0.942 127 N CB 0.395 38.859 38.487 -0.038 0.000 1.140 127 N HN 0.767 nan 8.380 nan 0.000 0.501 128 L N 2.136 123.295 121.223 -0.107 0.000 2.928 128 L HA 0.187 4.527 4.340 -0.000 0.000 0.246 128 L C 0.568 177.301 176.870 -0.228 0.000 1.239 128 L CA -0.031 54.705 54.840 -0.174 0.000 1.035 128 L CB -0.105 41.849 42.059 -0.175 0.000 1.360 128 L HN 0.542 nan 8.230 nan 0.000 0.529 129 S N -3.089 112.493 115.700 -0.196 0.000 2.993 129 S HA 0.027 4.497 4.470 -0.000 0.000 0.257 129 S C 0.213 174.704 174.600 -0.183 0.000 0.997 129 S CA -0.526 57.523 58.200 -0.252 0.000 1.191 129 S CB -0.443 62.603 63.200 -0.257 0.000 1.143 129 S HN 0.271 nan 8.310 nan 0.000 0.655 130 C N 5.552 124.777 119.300 -0.124 0.000 2.592 130 C HA 0.376 4.836 4.460 -0.000 0.000 0.408 130 C C -1.320 173.624 174.990 -0.076 0.000 1.436 130 C CA -0.725 58.247 59.018 -0.076 0.000 1.595 130 C CB 0.309 28.021 27.740 -0.047 0.000 2.487 130 C HN 0.499 nan 8.230 nan 0.000 0.610 131 P HA 0.187 nan 4.420 nan 0.000 0.272 131 P C 0.083 177.392 177.300 0.015 0.000 1.408 131 P CA 0.484 63.573 63.100 -0.019 0.000 0.996 131 P CB 0.119 31.823 31.700 0.006 0.000 1.481 132 N N -0.773 117.935 118.700 0.013 0.000 2.166 132 N HA 0.091 4.831 4.740 -0.000 0.000 0.213 132 N C -0.034 175.490 175.510 0.024 0.000 1.222 132 N CA 0.124 53.192 53.050 0.031 0.000 0.900 132 N CB 1.191 39.703 38.487 0.042 0.000 1.055 132 N HN -0.037 nan 8.380 nan 0.000 0.515 133 V N 3.709 123.630 119.914 0.011 0.000 2.432 133 V HA 0.250 4.370 4.120 -0.000 0.000 0.271 133 V C -2.084 174.013 176.094 0.006 0.000 1.046 133 V CA -1.449 60.857 62.300 0.010 0.000 0.945 133 V CB 1.039 32.866 31.823 0.007 0.000 0.992 133 V HN -0.068 nan 8.190 nan 0.000 0.471 134 P HA 0.172 nan 4.420 nan 0.000 0.262 134 P C 0.963 178.260 177.300 -0.005 0.000 1.182 134 P CA 1.251 64.350 63.100 -0.001 0.000 0.761 134 P CB 0.486 32.188 31.700 0.002 0.000 0.795 135 G N 1.984 110.776 108.800 -0.013 0.000 2.162 135 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 135 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 135 G C 0.047 174.941 174.900 -0.009 0.000 0.976 135 G CA -0.172 44.920 45.100 -0.013 0.000 0.655 135 G HN 0.522 nan 8.290 nan 0.000 0.533 136 K N 1.337 121.732 120.400 -0.009 0.000 2.530 136 K HA 0.349 4.669 4.320 -0.000 0.000 0.230 136 K C -2.356 174.231 176.600 -0.023 0.000 1.002 136 K CA -1.440 54.841 56.287 -0.010 0.000 1.014 136 K CB 2.348 34.846 32.500 -0.004 0.000 1.286 136 K HN 0.272 nan 8.250 nan 0.000 0.480 137 P HA 0.087 nan 4.420 nan 0.000 0.272 137 P C -0.551 176.704 177.300 -0.075 0.000 1.223 137 P CA -0.410 62.674 63.100 -0.026 0.000 0.784 137 P CB 0.663 32.357 31.700 -0.009 0.000 0.923 138 Q N 0.530 120.264 119.800 -0.109 0.000 2.262 138 Q HA -0.009 4.331 4.340 -0.000 0.000 0.298 138 Q C 1.379 177.213 176.000 -0.275 0.000 1.083 138 Q CA 0.187 55.830 55.803 -0.267 0.000 0.962 138 Q CB -0.153 28.238 28.738 -0.578 0.000 1.104 138 Q HN 0.155 nan 8.270 nan 0.000 0.376 139 V N 2.520 122.252 119.914 -0.304 0.000 2.282 139 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 139 V C 1.642 177.548 176.094 -0.312 0.000 1.057 139 V CA 2.373 64.445 62.300 -0.379 0.000 1.032 139 V CB -0.702 30.735 31.823 -0.644 0.000 0.645 139 V HN 0.955 nan 8.190 nan 0.000 0.447 140 A N -2.225 120.421 122.820 -0.291 0.000 2.259 140 A HA 0.003 4.323 4.320 -0.000 0.000 0.208 140 A C 1.637 179.172 177.584 -0.082 0.000 1.201 140 A CA 0.298 52.257 52.037 -0.130 0.000 0.824 140 A CB -0.520 18.463 19.000 -0.028 0.000 0.838 140 A HN 0.576 nan 8.150 nan 0.000 0.485 141 Y N -0.239 119.911 120.300 -0.250 0.000 2.490 141 Y HA 0.140 4.690 4.550 -0.000 0.000 0.281 141 Y C 0.353 175.941 175.900 -0.520 0.000 1.174 141 Y CA -0.670 57.212 58.100 -0.363 0.000 1.295 141 Y CB 0.126 38.451 38.460 -0.226 0.000 1.062 141 Y HN 0.327 nan 8.280 nan 0.000 0.522 142 D N -0.673 119.556 120.400 -0.284 0.000 2.454 142 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 142 D C 0.301 176.497 176.300 -0.173 0.000 1.129 142 D CA -0.446 53.413 54.000 -0.236 0.000 0.877 142 D CB 0.105 40.837 40.800 -0.113 0.000 1.082 142 D HN -0.103 nan 8.370 nan 0.000 0.537 143 F N 1.665 121.640 119.950 0.043 0.000 2.234 143 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 143 F C 2.253 178.087 175.800 0.057 0.000 1.087 143 F CA 0.551 58.582 58.000 0.052 0.000 1.340 143 F CB -0.258 38.768 39.000 0.043 0.000 1.031 143 F HN 0.376 nan 8.300 nan 0.000 0.500 144 E N 0.705 121.027 120.200 0.203 0.000 2.072 144 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 144 E C 2.254 178.931 176.600 0.129 0.000 0.985 144 E CA 1.285 57.776 56.400 0.152 0.000 0.801 144 E CB -0.515 29.254 29.700 0.114 0.000 0.750 144 E HN 0.195 nan 8.360 nan 0.000 0.452 145 A N 0.875 123.743 122.820 0.079 0.000 1.902 145 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 145 A C 2.381 179.984 177.584 0.031 0.000 1.181 145 A CA 1.908 53.981 52.037 0.061 0.000 0.623 145 A CB -0.714 18.258 19.000 -0.047 0.000 0.818 145 A HN 0.455 nan 8.150 nan 0.000 0.443 146 M N -0.767 118.826 119.600 -0.012 0.000 2.073 146 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 146 M C 2.386 178.745 176.300 0.098 0.000 1.070 146 M CA 2.376 57.680 55.300 0.006 0.000 1.103 146 M CB -0.245 32.431 32.600 0.128 0.000 1.321 146 M HN 0.503 nan 8.290 nan 0.000 0.405 147 R N -0.782 119.827 120.500 0.182 0.000 2.083 147 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 147 R C 1.830 178.246 176.300 0.194 0.000 1.137 147 R CA 2.336 58.585 56.100 0.249 0.000 0.951 147 R CB -0.514 29.959 30.300 0.288 0.000 0.851 147 R HN 0.419 nan 8.270 nan 0.000 0.434 148 T N 0.228 114.895 114.554 0.189 0.000 2.684 148 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 148 T C 1.443 176.230 174.700 0.145 0.000 1.036 148 T CA 1.620 63.820 62.100 0.168 0.000 1.148 148 T CB -0.435 68.537 68.868 0.174 0.000 0.863 148 T HN 0.272 nan 8.240 nan 0.000 0.436 149 Y N 1.299 121.567 120.300 -0.053 0.000 2.128 149 Y HA -0.020 4.530 4.550 -0.000 0.000 0.284 149 Y C 2.246 178.041 175.900 -0.174 0.000 1.154 149 Y CA 0.563 58.602 58.100 -0.101 0.000 1.149 149 Y CB -0.732 37.672 38.460 -0.094 0.000 0.976 149 Y HN 0.163 nan 8.280 nan 0.000 0.505 150 L N -0.778 120.376 121.223 -0.115 0.000 2.093 150 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 150 L C 2.385 178.952 176.870 -0.504 0.000 1.085 150 L CA 1.208 55.759 54.840 -0.481 0.000 0.755 150 L CB -0.588 40.799 42.059 -1.119 0.000 0.904 150 L HN 0.245 nan 8.230 nan 0.000 0.435 151 Q N -0.533 119.132 119.800 -0.224 0.000 2.050 151 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 151 Q C 2.355 178.396 176.000 0.068 0.000 0.980 151 Q CA 1.482 57.382 55.803 0.162 0.000 0.840 151 Q CB -0.056 28.838 28.738 0.259 0.000 0.898 151 Q HN 0.492 nan 8.270 nan 0.000 0.424 152 Q N -0.281 119.514 119.800 -0.008 0.000 2.079 152 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 152 Q C 2.275 178.222 176.000 -0.087 0.000 0.974 152 Q CA 1.172 56.946 55.803 -0.048 0.000 0.840 152 Q CB 0.024 28.700 28.738 -0.103 0.000 0.898 152 Q HN 0.259 nan 8.270 nan 0.000 0.430 153 V N 0.644 120.467 119.914 -0.151 0.000 2.358 153 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 153 V C 2.322 178.314 176.094 -0.169 0.000 1.047 153 V CA 1.730 63.877 62.300 -0.255 0.000 1.035 153 V CB -0.524 31.030 31.823 -0.448 0.000 0.658 153 V HN 0.273 nan 8.190 nan 0.000 0.452 154 S N 0.045 115.738 115.700 -0.012 0.000 2.359 154 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 154 S C 1.886 176.574 174.600 0.146 0.000 1.035 154 S CA 1.936 60.258 58.200 0.203 0.000 1.018 154 S CB -0.436 62.967 63.200 0.339 0.000 0.876 154 S HN 0.440 nan 8.310 nan 0.000 0.448 155 L N 1.481 122.762 121.223 0.097 0.000 2.056 155 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 155 L C 2.268 179.166 176.870 0.047 0.000 1.078 155 L CA 1.857 56.741 54.840 0.072 0.000 0.749 155 L CB -0.860 41.233 42.059 0.057 0.000 0.901 155 L HN 0.254 nan 8.230 nan 0.000 0.433 156 A N -2.217 120.617 122.820 0.024 0.000 1.970 156 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 156 A C 2.101 179.731 177.584 0.076 0.000 1.170 156 A CA 1.346 53.394 52.037 0.018 0.000 0.645 156 A CB -0.711 18.271 19.000 -0.030 0.000 0.816 156 A HN 0.564 nan 8.150 nan 0.000 0.447 157 Y N -0.439 119.809 120.300 -0.086 0.000 2.266 157 Y HA 0.311 4.861 4.550 -0.000 0.000 0.294 157 Y C 1.842 177.740 175.900 -0.002 0.000 1.127 157 Y CA 0.875 58.929 58.100 -0.077 0.000 1.140 157 Y CB -0.291 38.056 38.460 -0.189 0.000 1.071 157 Y HN 0.469 nan 8.280 nan 0.000 0.525 158 G N 0.888 109.720 108.800 0.053 0.000 2.166 158 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 158 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 158 G C -0.228 174.632 174.900 -0.066 0.000 0.986 158 G CA 0.714 45.816 45.100 0.004 0.000 0.683 158 G HN 0.378 nan 8.290 nan 0.000 0.527 159 L N 0.235 121.367 121.223 -0.152 0.000 2.327 159 L HA 0.589 4.929 4.340 -0.000 0.000 0.258 159 L C -1.993 175.014 176.870 0.228 0.000 1.024 159 L CA -2.789 51.959 54.840 -0.153 0.000 0.825 159 L CB 2.329 44.033 42.059 -0.592 0.000 1.386 159 L HN -0.168 nan 8.230 nan 0.000 0.417 160 P HA 0.121 nan 4.420 nan 0.000 0.266 160 P C -1.286 176.334 177.300 0.533 0.000 1.195 160 P CA 0.348 63.629 63.100 0.302 0.000 0.768 160 P CB 0.303 32.135 31.700 0.219 0.000 0.838 161 F N -0.563 119.497 119.950 0.182 0.000 2.745 161 F HA 0.829 5.356 4.527 -0.000 0.000 0.316 161 F C -0.671 174.924 175.800 -0.341 0.000 1.155 161 F CA -1.063 56.983 58.000 0.076 0.000 0.937 161 F CB 0.903 39.927 39.000 0.039 0.000 1.361 161 F HN 0.455 nan 8.300 nan 0.000 0.472 162 G N 0.005 108.362 108.800 -0.738 0.000 2.714 162 G HA2 0.667 4.627 3.960 -0.000 0.000 0.292 162 G HA3 0.667 4.627 3.960 -0.000 0.000 0.292 162 G C -2.270 172.176 174.900 -0.756 0.000 1.308 162 G CA -1.247 42.772 45.100 -1.802 0.000 0.964 162 G HN 0.746 nan 8.290 nan 0.000 0.484 163 V N 0.338 119.862 119.914 -0.651 0.000 2.577 163 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 163 V C -0.434 175.534 176.094 -0.210 0.000 1.042 163 V CA -1.037 61.098 62.300 -0.274 0.000 0.872 163 V CB 1.745 33.443 31.823 -0.208 0.000 0.998 163 V HN 0.724 nan 8.190 nan 0.000 0.423 164 K N 5.515 125.844 120.400 -0.118 0.000 2.284 164 K HA 0.487 4.807 4.320 -0.000 0.000 0.287 164 K C -0.410 176.115 176.600 -0.125 0.000 1.081 164 K CA -0.027 56.206 56.287 -0.089 0.000 0.910 164 K CB 0.375 32.847 32.500 -0.047 0.000 1.088 164 K HN 0.488 nan 8.250 nan 0.000 0.478 165 M N 6.309 125.818 119.600 -0.151 0.000 2.423 165 M HA 0.410 4.890 4.480 -0.000 0.000 0.335 165 M C -2.180 174.003 176.300 -0.196 0.000 1.177 165 M CA -2.713 52.481 55.300 -0.176 0.000 1.038 165 M CB 1.149 33.599 32.600 -0.250 0.000 1.641 165 M HN 0.477 nan 8.290 nan 0.000 0.455 166 P HA 0.344 nan 4.420 nan 0.000 0.279 166 P C -2.773 174.321 177.300 -0.343 0.000 1.252 166 P CA -1.478 61.389 63.100 -0.389 0.000 0.811 166 P CB -0.375 30.837 31.700 -0.814 0.000 1.035 167 P HA 0.165 nan 4.420 nan 0.000 0.276 167 P C -1.033 176.048 177.300 -0.365 0.000 1.230 167 P CA 0.408 63.399 63.100 -0.182 0.000 0.776 167 P CB 0.222 31.850 31.700 -0.119 0.000 0.888 168 Y N 0.997 121.249 120.300 -0.081 0.000 2.567 168 Y HA 0.472 5.022 4.550 -0.000 0.000 0.333 168 Y C 0.879 176.344 175.900 -0.725 0.000 1.106 168 Y CA -0.486 57.519 58.100 -0.158 0.000 1.157 168 Y CB 1.214 39.751 38.460 0.128 0.000 1.277 168 Y HN 0.216 nan 8.280 nan 0.000 0.490 169 F N -0.624 119.351 119.950 0.042 0.000 2.880 169 F HA 0.227 4.753 4.527 -0.000 0.000 0.328 169 F C -0.541 175.123 175.800 -0.227 0.000 1.146 169 F CA -0.363 57.604 58.000 -0.054 0.000 1.135 169 F CB 0.959 39.966 39.000 0.012 0.000 1.151 169 F HN 0.309 nan 8.300 nan 0.000 0.523 170 D N 0.619 120.792 120.400 -0.380 0.000 2.890 170 D HA 0.268 4.908 4.640 -0.000 0.000 0.233 170 D C 0.893 176.833 176.300 -0.599 0.000 1.306 170 D CA -0.254 53.493 54.000 -0.422 0.000 0.929 170 D CB 1.455 41.895 40.800 -0.601 0.000 1.512 170 D HN -0.140 nan 8.370 nan 0.000 0.568 171 I N 2.637 123.002 120.570 -0.343 0.000 2.208 171 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 171 I C 2.367 178.407 176.117 -0.128 0.000 1.097 171 I CA 1.271 62.483 61.300 -0.146 0.000 1.363 171 I CB -1.522 36.475 38.000 -0.005 0.000 1.051 171 I HN 0.534 nan 8.210 nan 0.000 0.413 172 A N 0.068 122.787 122.820 -0.168 0.000 1.940 172 A HA -0.229 4.090 4.320 -0.000 0.000 0.219 172 A C 2.177 179.736 177.584 -0.042 0.000 1.176 172 A CA 1.595 53.570 52.037 -0.103 0.000 0.631 172 A CB -1.119 17.825 19.000 -0.094 0.000 0.814 172 A HN 0.549 nan 8.150 nan 0.000 0.446 173 H N -2.409 116.570 119.070 -0.152 0.000 2.363 173 H HA -0.070 4.485 4.556 -0.000 0.000 0.301 173 H C 1.867 176.990 175.328 -0.342 0.000 1.074 173 H CA 1.037 56.992 56.048 -0.155 0.000 1.354 173 H CB -0.147 29.610 29.762 -0.009 0.000 1.397 173 H HN 0.508 nan 8.280 nan 0.000 0.516 174 F N 1.629 121.469 119.950 -0.184 0.000 2.095 174 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 174 F C 2.129 177.671 175.800 -0.431 0.000 1.104 174 F CA 1.082 58.836 58.000 -0.411 0.000 1.232 174 F CB -0.715 38.081 39.000 -0.340 0.000 0.987 174 F HN 0.146 nan 8.300 nan 0.000 0.475 175 D N -0.485 119.865 120.400 -0.084 0.000 2.092 175 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 175 D C 2.309 178.484 176.300 -0.209 0.000 0.994 175 D CA 2.117 56.034 54.000 -0.138 0.000 0.828 175 D CB -0.845 39.898 40.800 -0.096 0.000 0.963 175 D HN 0.208 nan 8.370 nan 0.000 0.450 176 T N 0.642 115.015 114.554 -0.302 0.000 2.737 176 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 176 T C 2.023 176.393 174.700 -0.551 0.000 1.038 176 T CA 1.485 63.287 62.100 -0.497 0.000 1.144 176 T CB -0.346 68.042 68.868 -0.800 0.000 0.866 176 T HN 0.190 nan 8.240 nan 0.000 0.434 177 A N 1.587 124.082 122.820 -0.542 0.000 1.883 177 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 177 A C 2.639 180.296 177.584 0.122 0.000 1.186 177 A CA 1.943 53.908 52.037 -0.120 0.000 0.624 177 A CB -1.154 17.886 19.000 0.067 0.000 0.822 177 A HN 0.507 nan 8.150 nan 0.000 0.444 178 A N -0.307 122.535 122.820 0.036 0.000 1.930 178 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 178 A C 2.487 180.084 177.584 0.023 0.000 1.175 178 A CA 1.977 54.063 52.037 0.080 0.000 0.627 178 A CB -0.954 17.943 19.000 -0.171 0.000 0.815 178 A HN 1.058 nan 8.150 nan 0.000 0.443 179 A N -0.445 122.339 122.820 -0.061 0.000 1.902 179 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 179 A C 2.223 179.795 177.584 -0.020 0.000 1.181 179 A CA 1.778 53.778 52.037 -0.061 0.000 0.623 179 A CB -0.931 18.008 19.000 -0.102 0.000 0.818 179 A HN 0.377 nan 8.150 nan 0.000 0.443 180 V N 0.177 120.096 119.914 0.008 0.000 2.255 180 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 180 V C 2.575 178.822 176.094 0.255 0.000 1.051 180 V CA 2.077 64.456 62.300 0.131 0.000 1.018 180 V CB -0.863 31.065 31.823 0.175 0.000 0.641 180 V HN 0.582 nan 8.190 nan 0.000 0.445 181 L N 0.315 121.671 121.223 0.221 0.000 2.079 181 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 181 L C 2.295 179.268 176.870 0.171 0.000 1.081 181 L CA 1.521 56.498 54.840 0.228 0.000 0.752 181 L CB -0.729 41.424 42.059 0.157 0.000 0.896 181 L HN 0.390 nan 8.230 nan 0.000 0.433 182 N N 0.034 118.777 118.700 0.072 0.000 2.520 182 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 182 N C 1.459 176.921 175.510 -0.079 0.000 1.068 182 N CA 0.722 53.771 53.050 -0.002 0.000 0.911 182 N CB -0.053 38.419 38.487 -0.026 0.000 0.961 182 N HN 0.468 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 -0.025 4.325 4.350 -0.000 0.000 0.197 183 E C -0.501 175.681 176.600 -0.697 0.000 1.026 183 E CA 0.477 56.587 56.400 -0.483 0.000 0.862 183 E CB 0.066 29.328 29.700 -0.729 0.000 0.799 183 E HN 0.233 nan 8.360 nan 0.000 0.518 184 F N 0.842 120.786 119.950 -0.010 0.000 2.359 184 F HA 0.233 4.760 4.527 -0.000 0.000 0.369 184 F C -1.655 174.113 175.800 -0.053 0.000 1.084 184 F CA -2.616 55.377 58.000 -0.011 0.000 1.096 184 F CB 1.469 40.470 39.000 0.001 0.000 1.335 184 F HN -0.132 nan 8.300 nan 0.000 0.457 185 P HA -0.114 nan 4.420 nan 0.000 0.222 185 P C 1.438 178.752 177.300 0.023 0.000 1.147 185 P CA 1.186 64.305 63.100 0.030 0.000 0.790 185 P CB 0.504 32.218 31.700 0.024 0.000 0.780 186 L N -0.839 120.420 121.223 0.059 0.000 2.376 186 L HA 0.005 4.345 4.340 -0.000 0.000 0.219 186 L C 0.862 177.548 176.870 -0.308 0.000 1.133 186 L CA 0.263 55.116 54.840 0.021 0.000 0.816 186 L CB -0.388 41.823 42.059 0.253 0.000 0.933 186 L HN -0.239 nan 8.230 nan 0.000 0.449 187 V N 1.794 121.442 119.914 -0.443 0.000 2.381 187 V HA 0.004 4.124 4.120 -0.000 0.000 0.257 187 V C 1.041 176.936 176.094 -0.332 0.000 1.057 187 V CA 0.197 62.095 62.300 -0.670 0.000 1.013 187 V CB 0.488 32.002 31.823 -0.515 0.000 1.069 187 V HN 0.253 nan 8.190 nan 0.000 0.484 188 K N 4.349 124.581 120.400 -0.280 0.000 2.334 188 K HA 0.228 4.548 4.320 -0.000 0.000 0.195 188 K C 0.125 176.736 176.600 0.017 0.000 1.045 188 K CA 0.583 56.842 56.287 -0.047 0.000 1.004 188 K CB 0.414 32.976 32.500 0.104 0.000 0.837 188 K HN 0.674 nan 8.250 nan 0.000 0.510 189 F N -1.768 118.030 119.950 -0.253 0.000 2.613 189 F HA 0.625 5.152 4.527 -0.000 0.000 0.310 189 F C -0.938 174.628 175.800 -0.390 0.000 1.085 189 F CA -1.512 56.242 58.000 -0.410 0.000 0.945 189 F CB 1.303 39.794 39.000 -0.848 0.000 1.298 189 F HN -0.372 nan 8.300 nan 0.000 0.455 190 V N 1.665 121.449 119.914 -0.216 0.000 2.443 190 V HA 0.449 4.569 4.120 -0.000 0.000 0.293 190 V C -0.620 175.402 176.094 -0.119 0.000 1.021 190 V CA -0.566 61.596 62.300 -0.230 0.000 0.848 190 V CB 1.606 33.318 31.823 -0.184 0.000 0.998 190 V HN 0.944 nan 8.190 nan 0.000 0.424 191 T N 4.099 118.597 114.554 -0.094 0.000 2.733 191 T HA 0.360 4.710 4.350 -0.000 0.000 0.294 191 T C -0.264 174.412 174.700 -0.041 0.000 0.956 191 T CA -0.166 61.949 62.100 0.024 0.000 0.987 191 T CB 0.411 69.339 68.868 0.100 0.000 0.920 191 T HN 0.717 nan 8.240 nan 0.000 0.470 192 C N 4.649 123.953 119.300 0.007 0.000 2.322 192 C HA 0.797 5.257 4.460 -0.000 0.000 0.324 192 C C 0.303 175.348 174.990 0.092 0.000 1.249 192 C CA -0.950 58.072 59.018 0.006 0.000 1.453 192 C CB -0.585 27.169 27.740 0.022 0.000 2.145 192 C HN 0.833 nan 8.230 nan 0.000 0.466 193 V N 1.619 121.582 119.914 0.082 0.000 3.078 193 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 193 V C -0.417 175.690 176.094 0.022 0.000 1.138 193 V CA -0.624 61.695 62.300 0.032 0.000 1.007 193 V CB 1.636 33.490 31.823 0.053 0.000 1.045 193 V HN 0.731 nan 8.190 nan 0.000 0.432 194 N N 1.327 120.016 118.700 -0.017 0.000 2.288 194 N HA 0.201 4.941 4.740 -0.000 0.000 0.237 194 N C 0.484 176.012 175.510 0.030 0.000 1.311 194 N CA 0.622 53.666 53.050 -0.011 0.000 0.909 194 N CB 1.259 39.709 38.487 -0.062 0.000 1.167 194 N HN 1.177 nan 8.380 nan 0.000 0.476 195 S N -0.653 115.074 115.700 0.044 0.000 2.573 195 S HA 0.078 4.548 4.470 -0.000 0.000 0.277 195 S C 0.253 174.914 174.600 0.103 0.000 1.346 195 S CA -0.796 57.454 58.200 0.084 0.000 1.034 195 S CB 0.380 63.631 63.200 0.086 0.000 0.879 195 S HN 0.269 nan 8.310 nan 0.000 0.528 196 V N 3.077 123.078 119.914 0.146 0.000 2.397 196 V HA 0.384 4.504 4.120 -0.000 0.000 0.262 196 V C 1.389 177.570 176.094 0.145 0.000 1.047 196 V CA 0.075 62.494 62.300 0.200 0.000 1.003 196 V CB -0.292 31.672 31.823 0.235 0.000 1.037 196 V HN 1.069 nan 8.190 nan 0.000 0.480 197 G N 4.080 112.979 108.800 0.166 0.000 2.441 197 G HA2 0.183 4.143 3.960 -0.000 0.000 0.243 197 G HA3 0.183 4.143 3.960 -0.000 0.000 0.243 197 G C 0.474 175.445 174.900 0.118 0.000 1.281 197 G CA -0.234 44.945 45.100 0.131 0.000 0.854 197 G HN 0.879 nan 8.290 nan 0.000 0.560 198 N N -0.336 118.439 118.700 0.126 0.000 2.738 198 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 198 N C 0.871 176.473 175.510 0.152 0.000 1.047 198 N CA 1.046 54.219 53.050 0.206 0.000 0.707 198 N CB -1.092 37.529 38.487 0.222 0.000 0.937 198 N HN 0.942 nan 8.380 nan 0.000 0.545 199 G N -0.259 108.545 108.800 0.007 0.000 2.616 199 G HA2 0.551 4.511 3.960 -0.000 0.000 0.268 199 G HA3 0.551 4.511 3.960 -0.000 0.000 0.268 199 G C -0.199 174.522 174.900 -0.298 0.000 1.213 199 G CA -0.382 44.635 45.100 -0.139 0.000 0.926 199 G HN 0.229 nan 8.290 nan 0.000 0.523 200 L N 0.357 121.344 121.223 -0.393 0.000 2.482 200 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 200 L C -0.753 175.904 176.870 -0.355 0.000 0.967 200 L CA -0.511 54.027 54.840 -0.503 0.000 0.851 200 L CB 2.076 43.663 42.059 -0.788 0.000 1.242 200 L HN 0.302 nan 8.230 nan 0.000 0.404 201 V N 6.287 126.026 119.914 -0.291 0.000 2.427 201 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 201 V C 0.082 176.042 176.094 -0.223 0.000 1.034 201 V CA -0.307 61.819 62.300 -0.289 0.000 0.893 201 V CB 1.612 33.234 31.823 -0.334 0.000 0.982 201 V HN 0.596 nan 8.190 nan 0.000 0.452 202 I N 3.240 123.682 120.570 -0.213 0.000 2.465 202 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 202 I C -0.632 175.410 176.117 -0.125 0.000 1.014 202 I CA -0.578 60.638 61.300 -0.141 0.000 1.093 202 I CB 2.135 40.062 38.000 -0.122 0.000 1.267 202 I HN 0.557 nan 8.210 nan 0.000 0.431 203 D N 4.230 124.590 120.400 -0.066 0.000 2.295 203 D HA 0.398 5.038 4.640 -0.000 0.000 0.248 203 D C 0.881 177.164 176.300 -0.028 0.000 1.154 203 D CA -0.079 53.902 54.000 -0.032 0.000 0.857 203 D CB 1.813 42.624 40.800 0.019 0.000 1.117 203 D HN 0.627 nan 8.370 nan 0.000 0.468 204 A N 4.272 127.074 122.820 -0.030 0.000 1.902 204 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 204 A C 1.951 179.529 177.584 -0.011 0.000 1.181 204 A CA 1.013 53.036 52.037 -0.024 0.000 0.623 204 A CB -0.483 18.503 19.000 -0.024 0.000 0.818 204 A HN 0.701 nan 8.150 nan 0.000 0.443 205 E N 0.749 120.948 120.200 -0.001 0.000 2.031 205 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 205 E C 2.273 178.875 176.600 0.004 0.000 0.994 205 E CA 1.875 58.277 56.400 0.004 0.000 0.800 205 E CB -0.271 29.435 29.700 0.011 0.000 0.752 205 E HN 0.642 nan 8.360 nan 0.000 0.447 206 S N -0.271 115.432 115.700 0.007 0.000 2.527 206 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 206 S C 0.463 175.064 174.600 0.002 0.000 0.985 206 S CA 0.689 58.893 58.200 0.007 0.000 0.921 206 S CB -0.146 63.062 63.200 0.013 0.000 0.772 206 S HN 0.353 nan 8.310 nan 0.000 0.529 207 E N 0.194 120.391 120.200 -0.005 0.000 2.791 207 E HA -0.164 4.186 4.350 -0.000 0.000 0.271 207 E C -0.288 176.306 176.600 -0.011 0.000 1.044 207 E CA 0.704 57.098 56.400 -0.011 0.000 0.814 207 E CB -2.011 27.684 29.700 -0.008 0.000 1.400 207 E HN 0.498 nan 8.360 nan 0.000 0.423 208 S N -0.014 115.680 115.700 -0.010 0.000 2.542 208 S HA 0.581 5.051 4.470 -0.000 0.000 0.293 208 S C 0.161 174.752 174.600 -0.016 0.000 1.089 208 S CA -0.372 57.825 58.200 -0.006 0.000 0.961 208 S CB 1.711 64.915 63.200 0.007 0.000 1.062 208 S HN 0.527 nan 8.310 nan 0.000 0.483 209 V N 3.311 123.213 119.914 -0.020 0.000 3.139 209 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 209 V C 1.305 177.401 176.094 0.003 0.000 1.095 209 V CA 0.604 62.885 62.300 -0.032 0.000 1.160 209 V CB 0.617 32.419 31.823 -0.034 0.000 1.003 209 V HN 1.087 nan 8.190 nan 0.000 0.489 210 V N 1.486 121.409 119.914 0.014 0.000 3.644 210 V HA 0.400 4.520 4.120 -0.000 0.000 0.267 210 V C 0.726 176.855 176.094 0.059 0.000 1.277 210 V CA 0.811 63.152 62.300 0.068 0.000 1.096 210 V CB -0.902 31.026 31.823 0.176 0.000 0.828 210 V HN 0.917 nan 8.190 nan 0.000 0.446 211 I N -2.503 118.092 120.570 0.041 0.000 2.740 211 I HA 0.571 4.741 4.170 -0.000 0.000 0.303 211 I C 0.978 177.123 176.117 0.048 0.000 1.044 211 I CA -0.908 60.419 61.300 0.046 0.000 1.064 211 I CB 2.218 40.248 38.000 0.051 0.000 1.249 211 I HN -0.065 nan 8.210 nan 0.000 0.433 212 K N 2.634 123.064 120.400 0.051 0.000 2.044 212 K HA 0.261 4.581 4.320 -0.000 0.000 0.204 212 K C -1.545 175.090 176.600 0.058 0.000 1.049 212 K CA 0.293 56.609 56.287 0.049 0.000 0.945 212 K CB -0.818 31.707 32.500 0.042 0.000 0.724 212 K HN 0.544 nan 8.250 nan 0.000 0.440 213 P HA 0.023 nan 4.420 nan 0.000 0.269 213 P C -1.142 176.211 177.300 0.088 0.000 1.215 213 P CA 0.402 63.541 63.100 0.064 0.000 0.780 213 P CB 0.554 32.291 31.700 0.062 0.000 0.898 214 K N 1.488 121.934 120.400 0.075 0.000 3.077 214 K HA -0.274 4.046 4.320 -0.000 0.000 0.264 214 K C -0.100 176.604 176.600 0.175 0.000 1.008 214 K CA 0.624 56.962 56.287 0.085 0.000 0.740 214 K CB -1.781 30.772 32.500 0.088 0.000 1.273 214 K HN 0.536 nan 8.250 nan 0.000 0.477 215 Q N -2.716 117.171 119.800 0.145 0.000 2.480 215 Q HA -0.310 4.030 4.340 -0.000 0.000 0.265 215 Q C 0.833 176.988 176.000 0.259 0.000 1.072 215 Q CA 1.006 56.922 55.803 0.188 0.000 1.018 215 Q CB -1.651 27.197 28.738 0.182 0.000 1.433 215 Q HN 0.957 nan 8.270 nan 0.000 0.513 216 G N -1.626 107.285 108.800 0.184 0.000 2.194 216 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 216 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 216 G C -0.189 174.714 174.900 0.005 0.000 0.987 216 G CA -0.102 45.035 45.100 0.061 0.000 0.635 216 G HN 0.262 nan 8.290 nan 0.000 0.520 217 F N 1.781 121.728 119.950 -0.005 0.000 2.445 217 F HA 0.590 5.117 4.527 -0.000 0.000 0.359 217 F C 1.078 176.879 175.800 0.002 0.000 1.101 217 F CA 0.584 58.578 58.000 -0.010 0.000 1.177 217 F CB 1.595 40.589 39.000 -0.011 0.000 1.110 217 F HN 0.343 nan 8.300 nan 0.000 0.522 218 G N 1.254 110.117 108.800 0.105 0.000 2.684 218 G HA2 0.528 4.488 3.960 -0.000 0.000 0.290 218 G HA3 0.528 4.488 3.960 -0.000 0.000 0.290 218 G C -0.837 174.102 174.900 0.064 0.000 1.425 218 G CA -0.757 44.394 45.100 0.085 0.000 0.822 218 G HN 0.826 nan 8.290 nan 0.000 0.482 219 G N -0.739 108.106 108.800 0.075 0.000 2.432 219 G HA2 0.503 4.463 3.960 -0.000 0.000 0.257 219 G HA3 0.503 4.463 3.960 -0.000 0.000 0.257 219 G C -0.074 174.872 174.900 0.077 0.000 1.238 219 G CA -0.338 44.808 45.100 0.076 0.000 0.838 219 G HN 0.574 nan 8.290 nan 0.000 0.547 220 L N 1.669 122.938 121.223 0.076 0.000 2.307 220 L HA 0.718 5.058 4.340 -0.000 0.000 0.282 220 L C 0.866 177.834 176.870 0.163 0.000 1.051 220 L CA -0.576 54.320 54.840 0.093 0.000 0.804 220 L CB 1.742 43.809 42.059 0.015 0.000 1.197 220 L HN 0.656 nan 8.230 nan 0.000 0.431 221 G N 0.153 109.084 108.800 0.218 0.000 2.733 221 G HA2 0.731 4.691 3.960 -0.000 0.000 0.288 221 G HA3 0.731 4.691 3.960 -0.000 0.000 0.288 221 G C -0.351 174.728 174.900 0.297 0.000 1.373 221 G CA -0.181 45.054 45.100 0.225 0.000 0.895 221 G HN 0.964 nan 8.290 nan 0.000 0.479 222 G N -0.138 108.820 108.800 0.263 0.000 2.484 222 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 222 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 222 G C 1.017 176.147 174.900 0.384 0.000 1.250 222 G CA 0.369 45.691 45.100 0.370 0.000 0.926 222 G HN 0.766 nan 8.290 nan 0.000 0.581 223 K N -0.484 120.079 120.400 0.272 0.000 2.152 223 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 223 K C 2.146 178.770 176.600 0.040 0.000 1.048 223 K CA 2.202 58.504 56.287 0.023 0.000 0.933 223 K CB -0.338 32.002 32.500 -0.267 0.000 0.721 223 K HN 0.540 nan 8.250 nan 0.000 0.447 224 Y N 1.291 121.663 120.300 0.119 0.000 2.241 224 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 224 Y C 2.172 178.144 175.900 0.120 0.000 1.166 224 Y CA 1.320 59.477 58.100 0.096 0.000 1.203 224 Y CB -0.551 37.961 38.460 0.086 0.000 0.977 224 Y HN 0.180 nan 8.280 nan 0.000 0.529 225 I N -3.623 117.130 120.570 0.305 0.000 4.082 225 I HA 0.149 4.318 4.170 -0.000 0.000 0.337 225 I C 1.633 177.881 176.117 0.217 0.000 1.352 225 I CA 0.120 61.576 61.300 0.260 0.000 1.097 225 I CB -0.040 38.112 38.000 0.254 0.000 1.048 225 I HN 0.023 nan 8.210 nan 0.000 0.393 226 L N 3.018 124.361 121.223 0.200 0.000 1.989 226 L HA 0.050 4.390 4.340 -0.000 0.000 0.211 226 L C -0.567 176.367 176.870 0.107 0.000 1.071 226 L CA 2.561 57.504 54.840 0.172 0.000 0.749 226 L CB -1.597 40.562 42.059 0.167 0.000 0.890 226 L HN 0.148 nan 8.230 nan 0.000 0.431 227 P HA -0.101 nan 4.420 nan 0.000 0.218 227 P C 1.573 178.937 177.300 0.107 0.000 1.149 227 P CA 1.696 64.849 63.100 0.087 0.000 0.817 227 P CB -0.153 31.607 31.700 0.100 0.000 0.785 228 T N -0.628 114.019 114.554 0.155 0.000 2.746 228 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 228 T C 1.894 176.664 174.700 0.115 0.000 1.039 228 T CA 1.657 63.856 62.100 0.164 0.000 1.142 228 T CB -0.908 68.107 68.868 0.245 0.000 0.866 228 T HN 0.043 nan 8.240 nan 0.000 0.444 229 A N 1.299 124.192 122.820 0.122 0.000 1.877 229 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 229 A C 2.311 179.907 177.584 0.019 0.000 1.186 229 A CA 1.207 53.319 52.037 0.126 0.000 0.620 229 A CB -0.885 18.253 19.000 0.229 0.000 0.822 229 A HN 0.471 nan 8.150 nan 0.000 0.443 230 L N -0.752 120.409 121.223 -0.103 0.000 2.042 230 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 230 L C 3.116 179.942 176.870 -0.074 0.000 1.076 230 L CA 1.109 55.834 54.840 -0.192 0.000 0.749 230 L CB -0.655 41.295 42.059 -0.181 0.000 0.893 230 L HN 0.453 nan 8.230 nan 0.000 0.432 231 A N 0.161 122.979 122.820 -0.003 0.000 1.883 231 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 231 A C 2.119 179.659 177.584 -0.072 0.000 1.186 231 A CA 1.970 54.011 52.037 0.008 0.000 0.624 231 A CB -0.652 18.427 19.000 0.131 0.000 0.822 231 A HN 0.480 nan 8.150 nan 0.000 0.444 232 N N -0.043 118.685 118.700 0.048 0.000 2.142 232 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 232 N C 1.817 177.429 175.510 0.171 0.000 1.023 232 N CA 1.582 54.715 53.050 0.138 0.000 0.852 232 N CB -0.277 38.377 38.487 0.278 0.000 0.998 232 N HN 0.266 nan 8.380 nan 0.000 0.424 233 V N 2.020 121.999 119.914 0.109 0.000 2.252 233 V HA -0.261 3.858 4.120 -0.000 0.000 0.249 233 V C 2.142 178.293 176.094 0.093 0.000 1.056 233 V CA 1.815 64.185 62.300 0.117 0.000 1.022 233 V CB -0.703 31.163 31.823 0.073 0.000 0.641 233 V HN 0.348 nan 8.190 nan 0.000 0.445 234 N N 0.008 118.703 118.700 -0.009 0.000 2.188 234 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 234 N C 1.719 177.194 175.510 -0.059 0.000 1.018 234 N CA 1.464 54.504 53.050 -0.017 0.000 0.858 234 N CB -0.319 38.129 38.487 -0.064 0.000 0.989 234 N HN 0.422 nan 8.380 nan 0.000 0.426 235 A N -0.482 122.176 122.820 -0.270 0.000 1.877 235 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 235 A C 1.923 179.239 177.584 -0.446 0.000 1.186 235 A CA 1.189 52.878 52.037 -0.579 0.000 0.620 235 A CB -1.021 17.051 19.000 -1.547 0.000 0.822 235 A HN 0.382 nan 8.150 nan 0.000 0.443 236 F N -2.411 117.437 119.950 -0.170 0.000 2.293 236 F HA -0.025 4.502 4.527 -0.000 0.000 0.297 236 F C 2.135 177.933 175.800 -0.003 0.000 1.089 236 F CA 1.176 59.142 58.000 -0.056 0.000 1.377 236 F CB -0.557 38.443 39.000 -0.001 0.000 1.051 236 F HN 0.397 nan 8.300 nan 0.000 0.511 237 Y N 1.267 121.605 120.300 0.064 0.000 2.181 237 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 237 Y C 2.445 178.330 175.900 -0.025 0.000 1.146 237 Y CA 1.596 59.708 58.100 0.018 0.000 1.164 237 Y CB -0.325 38.133 38.460 -0.003 0.000 0.982 237 Y HN -0.127 nan 8.280 nan 0.000 0.515 238 R N -0.382 120.107 120.500 -0.018 0.000 2.075 238 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 238 R C 2.249 178.457 176.300 -0.155 0.000 1.126 238 R CA 1.692 57.726 56.100 -0.110 0.000 0.963 238 R CB -0.205 30.058 30.300 -0.062 0.000 0.858 238 R HN 0.311 nan 8.270 nan 0.000 0.435 239 R N -0.916 119.492 120.500 -0.153 0.000 2.246 239 R HA 0.124 4.464 4.340 -0.000 0.000 0.199 239 R C 0.307 176.548 176.300 -0.099 0.000 0.984 239 R CA 0.267 56.279 56.100 -0.147 0.000 1.015 239 R CB 0.561 30.727 30.300 -0.223 0.000 0.930 239 R HN 0.098 nan 8.270 nan 0.000 0.475 240 C N 1.838 121.093 119.300 -0.076 0.000 3.094 240 C HA 0.282 4.742 4.460 -0.000 0.000 0.262 240 C C -1.482 173.442 174.990 -0.111 0.000 1.459 240 C CA -1.295 57.698 59.018 -0.043 0.000 1.570 240 C CB 0.820 28.591 27.740 0.052 0.000 2.056 240 C HN 0.263 nan 8.230 nan 0.000 0.499 241 P HA -0.066 nan 4.420 nan 0.000 0.226 241 P C 0.505 177.725 177.300 -0.134 0.000 1.153 241 P CA 1.501 64.474 63.100 -0.211 0.000 0.777 241 P CB 0.303 31.895 31.700 -0.179 0.000 0.794 242 D N -0.438 119.914 120.400 -0.081 0.000 2.368 242 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 242 D C 0.562 176.849 176.300 -0.023 0.000 1.112 242 D CA 0.347 54.320 54.000 -0.045 0.000 0.834 242 D CB 0.594 41.373 40.800 -0.036 0.000 0.953 242 D HN 0.316 nan 8.370 nan 0.000 0.505 243 K N 0.115 120.501 120.400 -0.022 0.000 2.350 243 K HA 0.539 4.859 4.320 -0.000 0.000 0.241 243 K C -0.192 176.432 176.600 0.040 0.000 0.994 243 K CA -0.831 55.459 56.287 0.005 0.000 0.839 243 K CB 2.388 34.882 32.500 -0.009 0.000 1.244 243 K HN -0.180 nan 8.250 nan 0.000 0.443 244 L N 1.284 122.552 121.223 0.077 0.000 2.357 244 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 244 L C -0.432 176.512 176.870 0.123 0.000 1.080 244 L CA -1.060 53.862 54.840 0.137 0.000 0.803 244 L CB 1.258 43.432 42.059 0.191 0.000 1.174 244 L HN 0.208 nan 8.230 nan 0.000 0.443 245 V N 2.416 122.462 119.914 0.219 0.000 2.495 245 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 245 V C -0.297 176.017 176.094 0.367 0.000 1.031 245 V CA -0.392 62.036 62.300 0.213 0.000 0.871 245 V CB 1.576 33.547 31.823 0.246 0.000 0.988 245 V HN 0.430 nan 8.190 nan 0.000 0.432 246 F N 2.256 122.222 119.950 0.027 0.000 2.420 246 F HA 0.634 5.161 4.527 -0.000 0.000 0.342 246 F C 1.032 176.811 175.800 -0.035 0.000 1.113 246 F CA -0.880 57.078 58.000 -0.069 0.000 1.059 246 F CB 1.931 40.850 39.000 -0.136 0.000 1.128 246 F HN 0.611 nan 8.300 nan 0.000 0.475 247 G N 1.644 110.506 108.800 0.104 0.000 2.356 247 G HA2 0.431 4.391 3.960 -0.000 0.000 0.298 247 G HA3 0.431 4.391 3.960 -0.000 0.000 0.298 247 G C -1.660 173.159 174.900 -0.134 0.000 1.145 247 G CA -0.309 44.849 45.100 0.096 0.000 0.850 247 G HN 0.800 nan 8.290 nan 0.000 0.487 248 C N 1.255 120.534 119.300 -0.035 0.000 2.701 248 C HA 0.915 5.375 4.460 -0.000 0.000 0.336 248 C C 0.009 175.044 174.990 0.075 0.000 1.123 248 C CA 0.657 59.635 59.018 -0.067 0.000 1.326 248 C CB 0.458 28.196 27.740 -0.003 0.000 1.833 248 C HN 1.912 nan 8.230 nan 0.000 0.473 249 G N 3.430 112.265 108.800 0.059 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 0.494 175.555 174.900 0.268 0.000 1.388 249 G CA 0.491 45.700 45.100 0.182 0.000 1.087 249 G HN 2.495 nan 8.290 nan 0.000 0.596 250 G N -0.604 108.319 108.800 0.206 0.000 2.160 250 G HA2 0.012 3.972 3.960 -0.000 0.000 0.251 250 G HA3 0.012 3.972 3.960 -0.000 0.000 0.251 250 G C 0.515 175.599 174.900 0.306 0.000 1.008 250 G CA 0.629 45.906 45.100 0.294 0.000 0.724 250 G HN 1.814 nan 8.290 nan 0.000 0.514 251 V N 0.401 120.385 119.914 0.117 0.000 2.408 251 V HA 0.459 4.579 4.120 -0.000 0.000 0.267 251 V C 0.880 176.948 176.094 -0.044 0.000 1.047 251 V CA 0.176 62.536 62.300 0.101 0.000 0.937 251 V CB 0.660 32.499 31.823 0.026 0.000 0.999 251 V HN 0.330 nan 8.190 nan 0.000 0.472 252 Y N 2.156 122.473 120.300 0.029 0.000 2.423 252 Y HA 0.246 4.796 4.550 -0.000 0.000 0.257 252 Y C 1.251 177.130 175.900 -0.034 0.000 1.087 252 Y CA 0.195 58.283 58.100 -0.019 0.000 1.258 252 Y CB 0.899 39.353 38.460 -0.010 0.000 1.237 252 Y HN 0.700 nan 8.280 nan 0.000 0.517 253 S N -1.738 114.056 115.700 0.156 0.000 2.651 253 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 253 S C 1.077 175.750 174.600 0.121 0.000 1.148 253 S CA -0.288 57.969 58.200 0.095 0.000 0.837 253 S CB 1.212 64.471 63.200 0.098 0.000 1.138 253 S HN 0.168 nan 8.310 nan 0.000 0.478 254 G N 0.287 109.147 108.800 0.100 0.000 2.450 254 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 254 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 254 G C 1.014 176.051 174.900 0.229 0.000 1.130 254 G CA 1.106 46.318 45.100 0.187 0.000 0.760 254 G HN 0.892 nan 8.290 nan 0.000 0.557 255 E N 0.396 120.691 120.200 0.160 0.000 2.072 255 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 255 E C 1.844 178.607 176.600 0.271 0.000 0.985 255 E CA 1.183 57.692 56.400 0.181 0.000 0.801 255 E CB -0.001 29.755 29.700 0.094 0.000 0.750 255 E HN 0.293 nan 8.360 nan 0.000 0.452 256 D N 0.370 120.914 120.400 0.240 0.000 2.117 256 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 256 D C 1.825 178.333 176.300 0.346 0.000 0.987 256 D CA 1.353 55.518 54.000 0.275 0.000 0.829 256 D CB -0.369 40.595 40.800 0.273 0.000 0.961 256 D HN 0.307 nan 8.370 nan 0.000 0.460 257 A N 0.577 123.606 122.820 0.348 0.000 1.902 257 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 257 A C 2.103 179.885 177.584 0.330 0.000 1.181 257 A CA 0.989 53.236 52.037 0.351 0.000 0.623 257 A CB -1.033 18.266 19.000 0.498 0.000 0.818 257 A HN 0.232 nan 8.150 nan 0.000 0.443 258 F N 0.815 120.891 119.950 0.211 0.000 2.120 258 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 258 F C 1.906 177.811 175.800 0.174 0.000 1.095 258 F CA 1.855 59.969 58.000 0.190 0.000 1.249 258 F CB -0.288 38.753 39.000 0.069 0.000 0.995 258 F HN 0.156 nan 8.300 nan 0.000 0.480 259 L N -0.787 120.524 121.223 0.148 0.000 2.017 259 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 259 L C 2.687 179.513 176.870 -0.073 0.000 1.073 259 L CA 1.508 56.343 54.840 -0.008 0.000 0.745 259 L CB -1.189 40.913 42.059 0.071 0.000 0.894 259 L HN 0.231 nan 8.230 nan 0.000 0.432 260 H N 0.037 119.101 119.070 -0.011 0.000 2.352 260 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 260 H C 2.410 177.660 175.328 -0.130 0.000 1.097 260 H CA 2.010 58.032 56.048 -0.044 0.000 1.311 260 H CB 0.029 29.787 29.762 -0.006 0.000 1.377 260 H HN 0.343 nan 8.280 nan 0.000 0.504 261 I N 0.489 121.048 120.570 -0.019 0.000 2.252 261 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 261 I C 2.629 178.576 176.117 -0.283 0.000 1.102 261 I CA 0.636 61.831 61.300 -0.176 0.000 1.385 261 I CB -0.259 37.647 38.000 -0.156 0.000 1.064 261 I HN 0.128 nan 8.210 nan 0.000 0.414 262 L N 0.649 121.716 121.223 -0.260 0.000 2.081 262 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 262 L C 2.699 179.402 176.870 -0.278 0.000 1.080 262 L CA 1.507 56.182 54.840 -0.275 0.000 0.754 262 L CB -0.559 41.289 42.059 -0.351 0.000 0.893 262 L HN 0.291 nan 8.230 nan 0.000 0.433 263 A N -1.254 121.410 122.820 -0.259 0.000 2.119 263 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 263 A C 1.735 179.068 177.584 -0.418 0.000 1.153 263 A CA 1.293 53.180 52.037 -0.251 0.000 0.692 263 A CB -0.208 18.677 19.000 -0.191 0.000 0.799 263 A HN 0.566 nan 8.150 nan 0.000 0.458 264 G N -2.905 105.556 108.800 -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 0.308 174.968 174.900 -0.400 0.000 1.002 264 G CA -0.016 44.479 45.100 -1.008 0.000 0.730 264 G HN 1.306 nan 8.290 nan 0.000 0.497 265 A N 0.710 123.411 122.820 -0.198 0.000 2.488 265 A HA 0.728 5.048 4.320 -0.000 0.000 0.249 265 A C 1.376 178.876 177.584 -0.139 0.000 1.083 265 A CA 1.307 53.303 52.037 -0.068 0.000 0.768 265 A CB 0.624 19.620 19.000 -0.007 0.000 1.017 265 A HN 0.675 nan 8.150 nan 0.000 0.496 266 S N 1.566 117.225 115.700 -0.068 0.000 2.355 266 S HA 0.141 4.611 4.470 -0.000 0.000 0.216 266 S C 0.886 175.234 174.600 -0.421 0.000 1.037 266 S CA 0.543 58.642 58.200 -0.169 0.000 0.955 266 S CB -0.162 63.044 63.200 0.009 0.000 0.877 266 S HN 0.734 nan 8.310 nan 0.000 0.488 267 M N 1.767 120.951 119.600 -0.693 0.000 2.528 267 M HA 0.483 4.963 4.480 -0.000 0.000 0.318 267 M C -0.886 175.072 176.300 -0.571 0.000 1.195 267 M CA -0.400 54.353 55.300 -0.911 0.000 1.000 267 M CB 1.316 32.911 32.600 -1.675 0.000 1.615 267 M HN -0.085 nan 8.290 nan 0.000 0.469 268 V N 2.519 122.139 119.914 -0.490 0.000 2.483 268 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 268 V C -0.346 175.655 176.094 -0.155 0.000 1.027 268 V CA -0.820 61.291 62.300 -0.315 0.000 0.855 268 V CB 1.738 33.380 31.823 -0.302 0.000 0.995 268 V HN 0.782 nan 8.190 nan 0.000 0.424 269 Q N 2.995 122.710 119.800 -0.143 0.000 2.235 269 Q HA 0.769 5.109 4.340 -0.000 0.000 0.256 269 Q C -1.200 174.792 176.000 -0.013 0.000 0.951 269 Q CA -0.814 54.962 55.803 -0.045 0.000 0.890 269 Q CB 2.856 31.553 28.738 -0.067 0.000 1.279 269 Q HN 0.550 nan 8.270 nan 0.000 0.444 270 V N 1.277 121.218 119.914 0.044 0.000 2.443 270 V HA 0.445 4.565 4.120 -0.000 0.000 0.293 270 V C 0.291 176.354 176.094 -0.051 0.000 1.021 270 V CA -0.357 61.922 62.300 -0.036 0.000 0.848 270 V CB 1.141 32.906 31.823 -0.098 0.000 0.998 270 V HN 1.040 nan 8.190 nan 0.000 0.424 271 G N 2.494 111.245 108.800 -0.081 0.000 2.529 271 G HA2 0.076 4.036 3.960 -0.000 0.000 0.220 271 G HA3 0.076 4.036 3.960 -0.000 0.000 0.220 271 G C 1.239 176.088 174.900 -0.086 0.000 1.976 271 G CA 1.047 46.115 45.100 -0.055 0.000 0.789 271 G HN 0.511 nan 8.290 nan 0.000 0.695 272 T N 2.170 116.689 114.554 -0.059 0.000 2.653 272 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 272 T C 2.673 177.278 174.700 -0.159 0.000 1.035 272 T CA 2.286 64.372 62.100 -0.023 0.000 1.154 272 T CB -0.576 68.319 68.868 0.045 0.000 0.862 272 T HN 0.422 nan 8.240 nan 0.000 0.441 273 A N 0.837 123.400 122.820 -0.428 0.000 1.933 273 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 273 A C 2.250 179.669 177.584 -0.275 0.000 1.175 273 A CA 1.377 53.122 52.037 -0.487 0.000 0.628 273 A CB -0.677 17.850 19.000 -0.789 0.000 0.814 273 A HN 0.434 nan 8.150 nan 0.000 0.444 274 L N -0.561 120.502 121.223 -0.266 0.000 2.072 274 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 274 L C 2.409 179.194 176.870 -0.142 0.000 1.079 274 L CA 2.647 57.344 54.840 -0.237 0.000 0.752 274 L CB -0.735 41.194 42.059 -0.217 0.000 0.906 274 L HN 0.438 nan 8.230 nan 0.000 0.436 275 Q N -0.211 119.519 119.800 -0.117 0.000 2.135 275 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 275 Q C 2.009 177.971 176.000 -0.063 0.000 0.981 275 Q CA 2.036 57.772 55.803 -0.113 0.000 0.856 275 Q CB -0.158 28.481 28.738 -0.165 0.000 0.902 275 Q HN 0.561 nan 8.270 nan 0.000 0.425 276 E N -0.148 120.035 120.200 -0.028 0.000 2.086 276 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 276 E C 1.582 178.169 176.600 -0.021 0.000 0.975 276 E CA 1.153 57.559 56.400 0.009 0.000 0.813 276 E CB -0.046 29.687 29.700 0.055 0.000 0.768 276 E HN 0.638 nan 8.360 nan 0.000 0.457 277 E N 0.001 120.166 120.200 -0.059 0.000 2.307 277 E HA 0.139 4.489 4.350 -0.000 0.000 0.195 277 E C 0.465 177.021 176.600 -0.073 0.000 0.975 277 E CA 0.615 56.976 56.400 -0.064 0.000 0.878 277 E CB 0.431 30.077 29.700 -0.090 0.000 0.845 277 E HN 0.176 nan 8.360 nan 0.000 0.488 278 G N 0.923 109.670 108.800 -0.088 0.000 2.756 278 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.678 278 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.678 278 G C -2.036 172.813 174.900 -0.085 0.000 1.349 278 G CA -0.257 44.804 45.100 -0.065 0.000 0.847 278 G HN 0.080 nan 8.290 nan 0.000 0.548 279 P HA 0.002 nan 4.420 nan 0.000 0.230 279 P C 1.858 179.205 177.300 0.077 0.000 1.158 279 P CA 1.637 64.794 63.100 0.096 0.000 0.769 279 P CB -0.288 31.515 31.700 0.171 0.000 0.807 280 G N 0.927 109.728 108.800 0.001 0.000 2.462 280 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 280 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 280 G C 1.487 176.339 174.900 -0.080 0.000 1.121 280 G CA 0.157 45.250 45.100 -0.013 0.000 0.758 280 G HN 0.309 nan 8.290 nan 0.000 0.559 281 I N -0.536 119.910 120.570 -0.208 0.000 2.315 281 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 281 I C 2.194 178.075 176.117 -0.393 0.000 1.125 281 I CA 1.090 62.186 61.300 -0.341 0.000 1.392 281 I CB -0.046 37.664 38.000 -0.483 0.000 1.065 281 I HN 0.173 nan 8.210 nan 0.000 0.424 282 F N 0.865 120.725 119.950 -0.150 0.000 2.186 282 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 282 F C 2.822 178.515 175.800 -0.177 0.000 1.090 282 F CA 1.795 59.673 58.000 -0.203 0.000 1.307 282 F CB -1.353 37.590 39.000 -0.095 0.000 1.019 282 F HN 0.214 nan 8.300 nan 0.000 0.489 283 T N -1.547 113.043 114.554 0.059 0.000 2.821 283 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 283 T C 2.123 176.807 174.700 -0.026 0.000 1.046 283 T CA 1.219 63.336 62.100 0.028 0.000 1.139 283 T CB -0.498 68.390 68.868 0.033 0.000 0.871 283 T HN 0.247 nan 8.240 nan 0.000 0.454 284 R N 0.801 121.259 120.500 -0.070 0.000 2.073 284 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 284 R C 2.553 178.782 176.300 -0.118 0.000 1.134 284 R CA 1.172 57.224 56.100 -0.080 0.000 0.952 284 R CB -0.543 29.704 30.300 -0.089 0.000 0.850 284 R HN 0.437 nan 8.270 nan 0.000 0.433 285 L N 0.479 121.551 121.223 -0.252 0.000 2.042 285 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 285 L C 2.343 179.079 176.870 -0.223 0.000 1.076 285 L CA 1.729 56.328 54.840 -0.400 0.000 0.749 285 L CB -0.457 41.004 42.059 -0.997 0.000 0.893 285 L HN 0.302 nan 8.230 nan 0.000 0.432 286 E N 0.010 120.126 120.200 -0.139 0.000 2.051 286 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 286 E C 1.853 178.527 176.600 0.123 0.000 0.991 286 E CA 1.446 57.936 56.400 0.151 0.000 0.799 286 E CB -0.078 29.717 29.700 0.158 0.000 0.748 286 E HN 0.415 nan 8.360 nan 0.000 0.449 287 D N 0.669 121.101 120.400 0.054 0.000 2.104 287 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 287 D C 1.783 178.112 176.300 0.047 0.000 0.994 287 D CA 1.113 55.141 54.000 0.047 0.000 0.830 287 D CB -0.178 40.634 40.800 0.020 0.000 0.959 287 D HN 0.243 nan 8.370 nan 0.000 0.452 288 E N -0.188 120.033 120.200 0.035 0.000 2.077 288 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 288 E C 2.055 178.697 176.600 0.069 0.000 0.989 288 E CA 0.275 56.696 56.400 0.035 0.000 0.800 288 E CB -0.062 29.651 29.700 0.022 0.000 0.746 288 E HN 0.100 nan 8.360 nan 0.000 0.452 289 L N 0.974 122.286 121.223 0.148 0.000 2.046 289 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 289 L C 2.027 178.988 176.870 0.152 0.000 1.077 289 L CA 1.508 56.475 54.840 0.212 0.000 0.747 289 L CB -0.326 41.964 42.059 0.386 0.000 0.896 289 L HN 0.114 nan 8.230 nan 0.000 0.432 290 L N -0.700 120.609 121.223 0.143 0.000 2.083 290 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 290 L C 2.560 179.464 176.870 0.058 0.000 1.083 290 L CA 1.394 56.301 54.840 0.113 0.000 0.752 290 L CB -0.452 41.670 42.059 0.105 0.000 0.899 290 L HN 0.334 nan 8.230 nan 0.000 0.433 291 E N 0.687 120.905 120.200 0.031 0.000 2.051 291 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 291 E C 2.077 178.645 176.600 -0.053 0.000 0.991 291 E CA 1.311 57.707 56.400 -0.007 0.000 0.799 291 E CB -0.122 29.571 29.700 -0.011 0.000 0.748 291 E HN 0.387 nan 8.360 nan 0.000 0.449 292 I N -0.128 120.387 120.570 -0.091 0.000 2.226 292 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 292 I C 2.440 178.423 176.117 -0.223 0.000 1.100 292 I CA 1.147 62.311 61.300 -0.228 0.000 1.374 292 I CB -0.263 37.506 38.000 -0.384 0.000 1.057 292 I HN 0.207 nan 8.210 nan 0.000 0.413 293 M N 0.223 119.768 119.600 -0.092 0.000 2.080 293 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 293 M C 2.561 178.874 176.300 0.022 0.000 1.068 293 M CA 2.146 57.470 55.300 0.041 0.000 1.109 293 M CB -0.525 32.185 32.600 0.182 0.000 1.342 293 M HN 0.340 nan 8.290 nan 0.000 0.405 294 A N 0.036 122.860 122.820 0.007 0.000 1.902 294 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 294 A C 2.193 179.745 177.584 -0.053 0.000 1.181 294 A CA 1.744 53.777 52.037 -0.006 0.000 0.623 294 A CB -0.780 18.223 19.000 0.004 0.000 0.818 294 A HN 0.451 nan 8.150 nan 0.000 0.443 295 R N -0.137 120.314 120.500 -0.082 0.000 2.096 295 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 295 R C 1.520 177.735 176.300 -0.142 0.000 1.127 295 R CA 1.783 57.821 56.100 -0.104 0.000 0.968 295 R CB -0.157 30.073 30.300 -0.117 0.000 0.861 295 R HN 0.506 nan 8.270 nan 0.000 0.440 296 K N -1.404 118.878 120.400 -0.196 0.000 2.393 296 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 296 K C 0.716 177.079 176.600 -0.395 0.000 1.026 296 K CA 0.543 56.643 56.287 -0.312 0.000 1.064 296 K CB 0.695 32.959 32.500 -0.394 0.000 0.833 296 K HN 0.420 nan 8.250 nan 0.000 0.521 297 G N 1.105 109.768 108.800 -0.228 0.000 2.143 297 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 297 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 297 G C -0.550 174.289 174.900 -0.103 0.000 0.991 297 G CA -0.179 44.827 45.100 -0.156 0.000 0.689 297 G HN 0.176 nan 8.290 nan 0.000 0.522 298 Y N -0.001 120.326 120.300 0.045 0.000 2.316 298 Y HA 0.543 5.093 4.550 -0.000 0.000 0.331 298 Y C 1.773 177.750 175.900 0.128 0.000 1.083 298 Y CA -0.750 57.422 58.100 0.121 0.000 1.206 298 Y CB 0.905 39.469 38.460 0.174 0.000 1.195 298 Y HN 0.119 nan 8.280 nan 0.000 0.497 299 R N 0.358 121.045 120.500 0.311 0.000 2.254 299 R HA 0.107 4.447 4.340 -0.000 0.000 0.193 299 R C 0.125 176.538 176.300 0.188 0.000 0.929 299 R CA 0.751 56.971 56.100 0.200 0.000 1.038 299 R CB 0.437 30.821 30.300 0.140 0.000 1.009 299 R HN 0.718 nan 8.270 nan 0.000 0.512 300 T N -3.407 111.274 114.554 0.212 0.000 2.896 300 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 300 T C 0.912 175.655 174.700 0.072 0.000 1.108 300 T CA -0.842 61.330 62.100 0.119 0.000 1.004 300 T CB 1.800 70.703 68.868 0.059 0.000 1.159 300 T HN -0.116 nan 8.240 nan 0.000 0.499 301 L N 0.484 121.654 121.223 -0.088 0.000 2.093 301 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 301 L C 2.885 179.384 176.870 -0.618 0.000 1.085 301 L CA 1.461 56.021 54.840 -0.468 0.000 0.755 301 L CB -0.493 41.349 42.059 -0.362 0.000 0.904 301 L HN 0.883 nan 8.230 nan 0.000 0.435 302 E N 0.718 120.746 120.200 -0.287 0.000 2.209 302 E HA -0.254 4.095 4.350 -0.000 0.000 0.196 302 E C 1.900 178.389 176.600 -0.184 0.000 0.993 302 E CA 1.072 57.346 56.400 -0.209 0.000 0.819 302 E CB 0.110 29.758 29.700 -0.086 0.000 0.745 302 E HN 0.496 nan 8.360 nan 0.000 0.477 303 E N -0.877 119.248 120.200 -0.125 0.000 2.204 303 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 303 E C 1.293 177.840 176.600 -0.088 0.000 0.990 303 E CA 1.367 57.765 56.400 -0.002 0.000 0.821 303 E CB -0.032 29.791 29.700 0.205 0.000 0.750 303 E HN 0.505 nan 8.360 nan 0.000 0.477 304 F N -1.526 118.179 119.950 -0.408 0.000 2.817 304 F HA 0.340 4.867 4.527 -0.000 0.000 0.333 304 F C 0.515 176.112 175.800 -0.339 0.000 1.085 304 F CA -0.810 56.910 58.000 -0.468 0.000 1.170 304 F CB -0.054 38.416 39.000 -0.883 0.000 1.066 304 F HN -0.345 nan 8.300 nan 0.000 0.564 305 R N 1.938 122.038 120.500 -0.666 0.000 2.480 305 R HA 0.342 4.682 4.340 -0.000 0.000 0.303 305 R C 1.317 177.399 176.300 -0.363 0.000 0.985 305 R CA 1.356 57.136 56.100 -0.535 0.000 1.051 305 R CB -0.090 29.939 30.300 -0.451 0.000 0.935 305 R HN 0.746 nan 8.270 nan 0.000 0.410 306 G N 4.159 112.662 108.800 -0.495 0.000 2.168 306 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 306 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 306 G C 0.533 175.336 174.900 -0.161 0.000 0.977 306 G CA 0.184 44.942 45.100 -0.570 0.000 0.659 306 G HN 0.609 nan 8.290 nan 0.000 0.533 307 R N -0.018 120.411 120.500 -0.118 0.000 2.426 307 R HA 0.285 4.625 4.340 -0.000 0.000 0.263 307 R C 1.138 177.434 176.300 -0.006 0.000 0.961 307 R CA 0.043 56.133 56.100 -0.016 0.000 1.086 307 R CB -0.342 29.974 30.300 0.027 0.000 1.186 307 R HN 0.559 nan 8.270 nan 0.000 0.537 308 V N 2.380 122.263 119.914 -0.051 0.000 2.681 308 V HA -0.126 3.994 4.120 -0.000 0.000 0.306 308 V C 0.223 176.322 176.094 0.008 0.000 1.077 308 V CA 0.492 62.774 62.300 -0.030 0.000 1.224 308 V CB 0.204 31.992 31.823 -0.059 0.000 0.879 308 V HN 0.239 nan 8.190 nan 0.000 0.494 309 K N 5.026 125.441 120.400 0.025 0.000 2.143 309 K HA 0.490 4.810 4.320 -0.000 0.000 0.272 309 K C 0.155 176.770 176.600 0.026 0.000 1.001 309 K CA -0.251 56.056 56.287 0.033 0.000 0.915 309 K CB 1.307 33.834 32.500 0.045 0.000 1.047 309 K HN 0.872 nan 8.250 nan 0.000 0.458 310 T N -0.784 113.785 114.554 0.025 0.000 2.936 310 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 310 T C 0.523 175.236 174.700 0.023 0.000 1.003 310 T CA -0.899 61.214 62.100 0.022 0.000 1.005 310 T CB 0.797 69.677 68.868 0.019 0.000 1.097 310 T HN 0.341 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