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 1j2u_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.019 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 S N 0.839 116.567 115.700 0.047 0.000 2.553 4 S HA -0.017 4.453 4.470 -0.001 0.000 0.293 4 S C 1.173 175.791 174.600 0.030 0.000 1.296 4 S CA 0.132 58.382 58.200 0.084 0.000 1.046 4 S CB 0.460 63.749 63.200 0.147 0.000 0.810 4 S HN 0.524 nan 8.310 nan 0.000 0.505 5 V N 2.697 122.583 119.914 -0.046 0.000 3.647 5 V HA 0.461 4.580 4.120 -0.001 0.000 0.279 5 V C -0.014 175.920 176.094 -0.266 0.000 1.314 5 V CA -0.098 62.090 62.300 -0.187 0.000 1.125 5 V CB -0.964 30.677 31.823 -0.303 0.000 0.907 5 V HN 0.614 nan 8.190 nan 0.000 0.434 6 F N -0.069 119.896 119.950 0.025 0.000 2.405 6 F HA 0.514 5.041 4.527 -0.001 0.000 0.355 6 F C 1.477 177.301 175.800 0.040 0.000 1.121 6 F CA -0.240 57.777 58.000 0.029 0.000 1.112 6 F CB 1.793 40.803 39.000 0.018 0.000 1.126 6 F HN -0.202 nan 8.300 nan 0.000 0.481 7 V N 3.379 123.417 119.914 0.207 0.000 2.380 7 V HA -0.296 3.823 4.120 -0.001 0.000 0.251 7 V C 2.315 178.465 176.094 0.093 0.000 1.063 7 V CA 2.441 64.827 62.300 0.143 0.000 1.055 7 V CB -1.072 30.805 31.823 0.090 0.000 0.657 7 V HN 1.073 nan 8.190 nan 0.000 0.455 8 G N -0.901 107.967 108.800 0.113 0.000 2.470 8 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.220 8 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.220 8 G C 1.320 176.255 174.900 0.058 0.000 1.121 8 G CA 0.580 45.716 45.100 0.059 0.000 0.766 8 G HN 0.609 nan 8.290 nan 0.000 0.553 9 E N -0.550 119.711 120.200 0.102 0.000 2.474 9 E HA 0.248 4.597 4.350 -0.001 0.000 0.195 9 E C 0.305 176.951 176.600 0.077 0.000 1.039 9 E CA -0.353 56.096 56.400 0.082 0.000 0.881 9 E CB 0.327 30.094 29.700 0.113 0.000 0.970 9 E HN 0.330 nan 8.360 nan 0.000 0.486 10 L N 1.077 122.350 121.223 0.084 0.000 2.375 10 L HA 0.278 4.617 4.340 -0.001 0.000 0.268 10 L C 0.887 177.796 176.870 0.064 0.000 1.058 10 L CA -0.812 54.073 54.840 0.076 0.000 0.803 10 L CB 1.258 43.386 42.059 0.114 0.000 1.212 10 L HN -0.003 nan 8.230 nan 0.000 0.451 11 T N -3.161 111.417 114.554 0.040 0.000 2.849 11 T HA 0.042 4.391 4.350 -0.001 0.000 0.284 11 T C 1.224 175.973 174.700 0.081 0.000 1.004 11 T CA -0.657 61.461 62.100 0.030 0.000 1.021 11 T CB 0.870 69.693 68.868 -0.074 0.000 1.013 11 T HN 0.814 nan 8.240 nan 0.000 0.527 12 W N 1.136 122.444 121.300 0.015 0.000 2.374 12 W HA -0.042 4.618 4.660 -0.000 0.000 0.288 12 W C 1.020 177.579 176.519 0.068 0.000 1.218 12 W CA 0.545 57.905 57.345 0.026 0.000 1.245 12 W CB -0.727 28.726 29.460 -0.013 0.000 1.126 12 W HN 0.479 nan 8.180 nan 0.000 0.545 13 K N 1.387 121.428 120.400 -0.599 0.000 2.057 13 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 13 K C 1.855 178.327 176.600 -0.214 0.000 1.050 13 K CA 1.760 57.676 56.287 -0.618 0.000 0.935 13 K CB -0.585 31.475 32.500 -0.734 0.000 0.715 13 K HN 0.361 nan 8.250 nan 0.000 0.439 14 E N -0.281 119.846 120.200 -0.122 0.000 2.072 14 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 14 E C 1.975 178.588 176.600 0.022 0.000 0.985 14 E CA 1.046 57.420 56.400 -0.044 0.000 0.801 14 E CB -0.265 29.425 29.700 -0.016 0.000 0.750 14 E HN 0.286 nan 8.360 nan 0.000 0.452 15 Y N 1.916 122.200 120.300 -0.028 0.000 2.145 15 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 15 Y C 2.284 178.185 175.900 0.002 0.000 1.145 15 Y CA 1.979 60.078 58.100 -0.001 0.000 1.148 15 Y CB -0.032 38.439 38.460 0.020 0.000 0.981 15 Y HN -0.014 nan 8.280 nan 0.000 0.507 16 E N 0.075 120.325 120.200 0.083 0.000 2.085 16 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 16 E C 2.247 178.796 176.600 -0.086 0.000 0.994 16 E CA 1.283 57.693 56.400 0.017 0.000 0.801 16 E CB -0.360 29.438 29.700 0.163 0.000 0.743 16 E HN 0.578 nan 8.360 nan 0.000 0.453 17 A N 1.181 123.951 122.820 -0.083 0.000 1.933 17 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 17 A C 2.148 179.665 177.584 -0.111 0.000 1.175 17 A CA 1.077 53.063 52.037 -0.086 0.000 0.628 17 A CB -0.353 18.599 19.000 -0.080 0.000 0.814 17 A HN 0.118 nan 8.150 nan 0.000 0.444 18 R N -0.434 119.977 120.500 -0.148 0.000 2.092 18 R HA -0.049 4.291 4.340 -0.001 0.000 0.231 18 R C 2.072 178.247 176.300 -0.208 0.000 1.119 18 R CA 1.397 57.399 56.100 -0.164 0.000 0.970 18 R CB -1.131 29.073 30.300 -0.161 0.000 0.864 18 R HN 0.439 nan 8.270 nan 0.000 0.440 19 V N 1.155 120.886 119.914 -0.305 0.000 2.453 19 V HA -0.137 3.983 4.120 -0.001 0.000 0.247 19 V C 2.465 178.475 176.094 -0.141 0.000 1.048 19 V CA 1.603 63.748 62.300 -0.258 0.000 1.049 19 V CB -0.769 30.863 31.823 -0.319 0.000 0.672 19 V HN 0.276 nan 8.190 nan 0.000 0.457 20 A N 0.184 122.937 122.820 -0.111 0.000 2.019 20 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 20 A C 2.403 179.950 177.584 -0.061 0.000 1.164 20 A CA 1.729 53.728 52.037 -0.063 0.000 0.644 20 A CB -0.613 18.360 19.000 -0.045 0.000 0.805 20 A HN 0.567 nan 8.150 nan 0.000 0.449 21 A N -1.795 120.979 122.820 -0.076 0.000 1.978 21 A HA 0.240 4.559 4.320 -0.001 0.000 0.220 21 A C 2.226 179.775 177.584 -0.060 0.000 1.170 21 A CA 1.983 53.981 52.037 -0.064 0.000 0.636 21 A CB -0.803 18.154 19.000 -0.072 0.000 0.810 21 A HN 1.848 nan 8.150 nan 0.000 0.448 22 G N -0.849 107.909 108.800 -0.071 0.000 2.307 22 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.210 22 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.210 22 G C 0.201 175.054 174.900 -0.078 0.000 1.005 22 G CA 0.756 45.818 45.100 -0.064 0.000 0.634 22 G HN 0.975 nan 8.290 nan 0.000 0.496 23 D N -0.065 120.283 120.400 -0.086 0.000 2.720 23 D HA 0.389 5.028 4.640 -0.001 0.000 0.285 23 D C 0.515 176.734 176.300 -0.136 0.000 1.359 23 D CA -0.041 53.902 54.000 -0.096 0.000 0.818 23 D CB -0.678 40.089 40.800 -0.055 0.000 1.108 23 D HN 0.442 nan 8.370 nan 0.000 0.474 24 C N 1.126 120.331 119.300 -0.159 0.000 2.648 24 C HA 0.394 4.854 4.460 -0.001 0.000 0.415 24 C C 0.358 175.202 174.990 -0.244 0.000 1.366 24 C CA -0.175 58.738 59.018 -0.176 0.000 1.756 24 C CB -0.530 27.102 27.740 -0.180 0.000 2.549 24 C HN 0.240 nan 8.230 nan 0.000 0.597 25 V N 8.578 128.356 119.914 -0.227 0.000 2.407 25 V HA 0.398 4.517 4.120 -0.001 0.000 0.278 25 V C 0.261 176.250 176.094 -0.175 0.000 1.037 25 V CA -0.213 61.907 62.300 -0.300 0.000 0.900 25 V CB 1.257 32.940 31.823 -0.233 0.000 0.983 25 V HN 0.732 nan 8.190 nan 0.000 0.459 26 L N 5.742 126.867 121.223 -0.163 0.000 2.331 26 L HA 0.684 5.024 4.340 -0.001 0.000 0.275 26 L C -0.321 176.539 176.870 -0.016 0.000 1.022 26 L CA -0.482 54.336 54.840 -0.038 0.000 0.812 26 L CB 1.812 43.897 42.059 0.043 0.000 1.257 26 L HN 0.495 nan 8.230 nan 0.000 0.435 27 M N 4.200 123.809 119.600 0.014 0.000 2.395 27 M HA 0.454 4.933 4.480 -0.001 0.000 0.307 27 M C -1.394 174.939 176.300 0.056 0.000 1.091 27 M CA -0.629 54.688 55.300 0.028 0.000 0.919 27 M CB 2.827 35.424 32.600 -0.005 0.000 1.662 27 M HN 0.278 nan 8.290 nan 0.000 0.440 28 L N 5.491 126.757 121.223 0.072 0.000 2.377 28 L HA 0.645 4.985 4.340 -0.001 0.000 0.270 28 L C -2.701 174.220 176.870 0.085 0.000 0.991 28 L CA -1.536 53.356 54.840 0.086 0.000 0.851 28 L CB 1.439 43.554 42.059 0.094 0.000 1.218 28 L HN 0.288 nan 8.230 nan 0.000 0.420 29 P HA 0.227 nan 4.420 nan 0.000 0.276 29 P C -1.171 176.191 177.300 0.102 0.000 1.235 29 P CA -0.066 63.088 63.100 0.090 0.000 0.772 29 P CB 1.157 32.911 31.700 0.089 0.000 0.871 30 V N 3.596 123.585 119.914 0.125 0.000 2.380 30 V HA 0.618 4.738 4.120 -0.001 0.000 0.286 30 V C 0.784 176.988 176.094 0.184 0.000 1.015 30 V CA -0.157 62.229 62.300 0.142 0.000 0.834 30 V CB 1.137 33.049 31.823 0.148 0.000 1.009 30 V HN 0.769 nan 8.190 nan 0.000 0.428 31 G N 2.953 111.839 108.800 0.144 0.000 3.175 31 G HA2 0.978 4.938 3.960 -0.001 0.000 0.153 31 G HA3 0.978 4.938 3.960 -0.001 0.000 0.153 31 G C -0.509 174.422 174.900 0.053 0.000 1.216 31 G CA -0.145 45.042 45.100 0.146 0.000 0.943 31 G HN 1.251 nan 8.290 nan 0.000 0.611 32 A N -1.930 120.850 122.820 -0.066 0.000 2.567 32 A HA 0.562 4.881 4.320 -0.001 0.000 0.291 32 A C -2.213 175.263 177.584 -0.180 0.000 1.048 32 A CA -0.469 51.428 52.037 -0.233 0.000 0.661 32 A CB 1.243 19.792 19.000 -0.752 0.000 1.288 32 A HN 1.457 nan 8.150 nan 0.000 0.424 33 L N 1.049 122.165 121.223 -0.178 0.000 2.295 33 L HA 0.802 5.142 4.340 -0.001 0.000 0.281 33 L C -0.264 176.600 176.870 -0.010 0.000 1.018 33 L CA 0.274 55.049 54.840 -0.108 0.000 0.841 33 L CB 0.844 42.811 42.059 -0.153 0.000 1.218 33 L HN 0.797 nan 8.230 nan 0.000 0.424 34 E N 2.809 123.056 120.200 0.078 0.000 2.335 34 E HA 0.322 4.672 4.350 -0.001 0.000 0.280 34 E C -1.334 175.388 176.600 0.203 0.000 0.918 34 E CA -0.825 55.645 56.400 0.116 0.000 0.765 34 E CB 1.445 31.220 29.700 0.125 0.000 1.218 34 E HN 0.665 nan 8.360 nan 0.000 0.425 35 Q N 2.196 122.038 119.800 0.071 0.000 2.333 35 Q HA 0.035 4.375 4.340 -0.001 0.000 0.299 35 Q C -0.932 175.070 176.000 0.003 0.000 1.067 35 Q CA 0.943 56.762 55.803 0.026 0.000 0.943 35 Q CB 0.284 28.932 28.738 -0.150 0.000 1.233 35 Q HN 0.515 nan 8.270 nan 0.000 0.401 36 H N 1.853 120.884 119.070 -0.065 0.000 2.624 36 H HA 0.471 5.027 4.556 -0.001 0.000 0.233 36 H C 0.310 175.522 175.328 -0.192 0.000 1.376 36 H CA 0.422 56.353 56.048 -0.196 0.000 1.137 36 H CB 0.647 30.285 29.762 -0.207 0.000 1.867 36 H HN 1.112 nan 8.280 nan 0.000 0.547 37 G N -0.333 108.456 108.800 -0.019 0.000 2.693 37 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.226 37 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.226 37 G C 0.502 175.558 174.900 0.260 0.000 1.354 37 G CA 0.038 45.215 45.100 0.129 0.000 0.873 37 G HN 0.654 nan 8.290 nan 0.000 0.562 38 H N 0.389 119.554 119.070 0.158 0.000 2.535 38 H HA 0.001 4.556 4.556 -0.001 0.000 0.273 38 H C 1.994 177.399 175.328 0.129 0.000 0.983 38 H CA 1.029 57.156 56.048 0.131 0.000 1.238 38 H CB 0.179 30.025 29.762 0.141 0.000 1.412 38 H HN 0.659 nan 8.280 nan 0.000 0.562 39 H N -1.106 118.059 119.070 0.158 0.000 2.652 39 H HA 0.276 4.832 4.556 -0.001 0.000 0.274 39 H C 0.287 175.655 175.328 0.067 0.000 1.021 39 H CA -0.159 55.946 56.048 0.095 0.000 1.187 39 H CB 0.461 30.264 29.762 0.069 0.000 1.505 39 H HN 0.192 nan 8.280 nan 0.000 0.530 40 M N 1.581 120.950 119.600 -0.384 0.000 2.575 40 M HA 0.398 4.877 4.480 -0.001 0.000 0.284 40 M C -0.493 175.717 176.300 -0.149 0.000 1.253 40 M CA -0.775 54.344 55.300 -0.302 0.000 0.861 40 M CB 2.596 34.905 32.600 -0.485 0.000 1.733 40 M HN 0.290 nan 8.290 nan 0.000 0.462 41 C N 1.058 120.287 119.300 -0.117 0.000 2.553 41 C HA 0.420 4.880 4.460 -0.001 0.000 0.345 41 C C 1.262 176.199 174.990 -0.089 0.000 1.369 41 C CA -0.547 58.420 59.018 -0.085 0.000 2.447 41 C CB 0.037 27.724 27.740 -0.089 0.000 2.358 41 C HN 1.023 nan 8.230 nan 0.000 0.676 42 M N 1.467 121.039 119.600 -0.046 0.000 2.502 42 M HA 0.048 4.528 4.480 -0.001 0.000 0.243 42 M C 1.578 177.851 176.300 -0.045 0.000 1.130 42 M CA 0.619 55.928 55.300 0.014 0.000 1.055 42 M CB -0.644 31.979 32.600 0.039 0.000 1.457 42 M HN 0.926 nan 8.290 nan 0.000 0.488 43 N N -0.153 118.474 118.700 -0.121 0.000 2.268 43 N HA 0.038 4.778 4.740 -0.001 0.000 0.204 43 N C 1.003 176.416 175.510 -0.161 0.000 1.124 43 N CA -0.225 52.740 53.050 -0.142 0.000 0.838 43 N CB 0.234 38.625 38.487 -0.159 0.000 0.994 43 N HN 0.005 nan 8.380 nan 0.000 0.489 44 V N 1.656 121.420 119.914 -0.250 0.000 2.317 44 V HA -0.284 3.835 4.120 -0.001 0.000 0.251 44 V C 1.506 177.571 176.094 -0.048 0.000 1.065 44 V CA 2.009 64.163 62.300 -0.243 0.000 1.049 44 V CB -0.463 31.011 31.823 -0.582 0.000 0.651 44 V HN 0.391 nan 8.190 nan 0.000 0.450 45 D N -0.731 119.691 120.400 0.037 0.000 2.312 45 D HA -0.059 4.580 4.640 -0.001 0.000 0.211 45 D C 1.893 178.289 176.300 0.160 0.000 0.964 45 D CA 0.736 54.874 54.000 0.229 0.000 0.877 45 D CB 0.077 41.083 40.800 0.344 0.000 0.924 45 D HN 0.383 nan 8.370 nan 0.000 0.515 46 V N 0.296 120.233 119.914 0.040 0.000 2.374 46 V HA -0.061 4.058 4.120 -0.001 0.000 0.241 46 V C 2.557 178.649 176.094 -0.004 0.000 1.034 46 V CA 0.538 62.843 62.300 0.007 0.000 1.037 46 V CB -0.296 31.488 31.823 -0.065 0.000 0.682 46 V HN 0.142 nan 8.190 nan 0.000 0.463 47 L N -0.318 120.872 121.223 -0.054 0.000 2.012 47 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 47 L C 2.467 179.366 176.870 0.049 0.000 1.073 47 L CA 1.704 56.505 54.840 -0.066 0.000 0.748 47 L CB -0.562 41.370 42.059 -0.212 0.000 0.891 47 L HN 0.311 nan 8.230 nan 0.000 0.431 48 L N -0.323 120.925 121.223 0.043 0.000 1.988 48 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 48 L C -0.085 176.640 176.870 -0.241 0.000 1.071 48 L CA 1.343 56.160 54.840 -0.038 0.000 0.744 48 L CB -2.065 40.022 42.059 0.047 0.000 0.893 48 L HN 0.247 nan 8.230 nan 0.000 0.433 49 P HA -0.104 nan 4.420 nan 0.000 0.218 49 P C 1.521 178.776 177.300 -0.074 0.000 1.149 49 P CA 1.378 64.350 63.100 -0.213 0.000 0.817 49 P CB -0.148 31.569 31.700 0.028 0.000 0.785 50 T N 0.197 114.757 114.554 0.009 0.000 2.708 50 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 50 T C 2.050 176.811 174.700 0.103 0.000 1.037 50 T CA 1.754 63.909 62.100 0.092 0.000 1.146 50 T CB -0.848 68.090 68.868 0.116 0.000 0.865 50 T HN 0.075 nan 8.240 nan 0.000 0.435 51 A N 0.940 123.807 122.820 0.078 0.000 1.902 51 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 51 A C 2.573 180.139 177.584 -0.029 0.000 1.181 51 A CA 1.405 53.480 52.037 0.064 0.000 0.623 51 A CB -0.980 18.060 19.000 0.067 0.000 0.818 51 A HN 0.363 nan 8.150 nan 0.000 0.443 52 V N -1.020 118.829 119.914 -0.108 0.000 2.307 52 V HA -0.295 3.825 4.120 -0.001 0.000 0.245 52 V C 2.651 178.680 176.094 -0.108 0.000 1.045 52 V CA 1.917 64.133 62.300 -0.140 0.000 1.024 52 V CB -1.151 30.528 31.823 -0.239 0.000 0.651 52 V HN 0.705 nan 8.190 nan 0.000 0.449 53 C N -0.149 119.099 119.300 -0.087 0.000 2.413 53 C HA -0.214 4.245 4.460 -0.001 0.000 0.276 53 C C 2.834 177.746 174.990 -0.129 0.000 1.236 53 C CA 1.702 60.668 59.018 -0.086 0.000 1.735 53 C CB -0.930 26.782 27.740 -0.046 0.000 2.031 53 C HN 0.607 nan 8.230 nan 0.000 0.474 54 K N 0.452 120.781 120.400 -0.118 0.000 2.032 54 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 54 K C 2.246 178.764 176.600 -0.136 0.000 1.048 54 K CA 1.638 57.808 56.287 -0.194 0.000 0.927 54 K CB -0.201 32.289 32.500 -0.016 0.000 0.712 54 K HN 0.438 nan 8.250 nan 0.000 0.441 55 R N -0.021 120.428 120.500 -0.085 0.000 2.092 55 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 55 R C 2.303 178.554 176.300 -0.082 0.000 1.119 55 R CA 1.193 57.249 56.100 -0.074 0.000 0.970 55 R CB -0.193 30.069 30.300 -0.063 0.000 0.864 55 R HN 0.052 nan 8.270 nan 0.000 0.440 56 V N 0.854 120.712 119.914 -0.094 0.000 2.358 56 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 56 V C 2.375 178.418 176.094 -0.086 0.000 1.047 56 V CA 1.979 64.225 62.300 -0.090 0.000 1.035 56 V CB -0.676 31.085 31.823 -0.103 0.000 0.658 56 V HN 0.420 nan 8.190 nan 0.000 0.452 57 A N -0.377 122.376 122.820 -0.112 0.000 1.908 57 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 57 A C 2.156 179.678 177.584 -0.104 0.000 1.181 57 A CA 2.019 53.983 52.037 -0.122 0.000 0.627 57 A CB -0.506 18.378 19.000 -0.193 0.000 0.818 57 A HN 0.629 nan 8.150 nan 0.000 0.445 58 E N -0.634 119.504 120.200 -0.102 0.000 2.085 58 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 58 E C 2.368 178.935 176.600 -0.055 0.000 0.994 58 E CA 1.205 57.561 56.400 -0.074 0.000 0.801 58 E CB -0.166 29.497 29.700 -0.063 0.000 0.743 58 E HN 0.507 nan 8.360 nan 0.000 0.453 59 R N 0.391 120.859 120.500 -0.053 0.000 2.092 59 R HA -0.052 4.288 4.340 -0.001 0.000 0.231 59 R C 2.407 178.687 176.300 -0.035 0.000 1.119 59 R CA 1.299 57.375 56.100 -0.040 0.000 0.970 59 R CB -0.175 30.102 30.300 -0.039 0.000 0.864 59 R HN 0.358 nan 8.270 nan 0.000 0.440 60 I N -3.930 116.617 120.570 -0.038 0.000 4.018 60 I HA 0.389 4.559 4.170 -0.001 0.000 0.337 60 I C 0.503 176.600 176.117 -0.033 0.000 1.327 60 I CA 0.294 61.577 61.300 -0.027 0.000 1.100 60 I CB 0.902 38.893 38.000 -0.015 0.000 1.025 60 I HN 0.144 nan 8.210 nan 0.000 0.396 61 G N 2.020 110.793 108.800 -0.046 0.000 2.212 61 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.255 61 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.255 61 G C 0.164 175.028 174.900 -0.061 0.000 1.062 61 G CA 0.145 45.215 45.100 -0.050 0.000 0.815 61 G HN 0.940 nan 8.290 nan 0.000 0.497 62 A N -0.937 121.841 122.820 -0.070 0.000 2.261 62 A HA 0.965 5.285 4.320 -0.001 0.000 0.323 62 A C 0.180 177.711 177.584 -0.088 0.000 1.107 62 A CA -0.660 51.330 52.037 -0.078 0.000 0.883 62 A CB 1.103 20.061 19.000 -0.070 0.000 1.251 62 A HN 0.850 nan 8.150 nan 0.000 0.502 63 L N -0.090 121.091 121.223 -0.071 0.000 2.333 63 L HA 0.616 4.956 4.340 -0.001 0.000 0.269 63 L C -1.089 175.747 176.870 -0.056 0.000 1.010 63 L CA -0.998 53.809 54.840 -0.056 0.000 0.818 63 L CB 2.109 44.188 42.059 0.033 0.000 1.306 63 L HN 0.401 nan 8.230 nan 0.000 0.430 64 V N 2.548 122.403 119.914 -0.098 0.000 2.448 64 V HA 0.424 4.544 4.120 -0.001 0.000 0.295 64 V C 0.247 176.408 176.094 0.112 0.000 1.025 64 V CA -0.618 61.648 62.300 -0.057 0.000 0.859 64 V CB 1.637 33.304 31.823 -0.260 0.000 0.988 64 V HN 0.628 nan 8.190 nan 0.000 0.431 65 M N 4.825 124.499 119.600 0.124 0.000 2.247 65 M HA 0.416 4.895 4.480 -0.001 0.000 0.326 65 M C -2.369 174.026 176.300 0.157 0.000 1.134 65 M CA -2.245 53.137 55.300 0.137 0.000 1.136 65 M CB 0.379 33.046 32.600 0.112 0.000 1.454 65 M HN 0.283 nan 8.290 nan 0.000 0.467 66 P HA 0.059 nan 4.420 nan 0.000 0.264 66 P C 0.019 177.368 177.300 0.082 0.000 1.183 66 P CA 0.133 63.285 63.100 0.088 0.000 0.763 66 P CB 0.167 31.897 31.700 0.050 0.000 0.807 67 G N 3.135 111.977 108.800 0.070 0.000 2.503 67 G HA2 0.349 4.308 3.960 -0.001 0.000 0.257 67 G HA3 0.349 4.308 3.960 -0.001 0.000 0.257 67 G C -0.418 174.513 174.900 0.052 0.000 1.214 67 G CA -0.720 44.420 45.100 0.065 0.000 0.839 67 G HN 0.431 nan 8.290 nan 0.000 0.559 68 L N 1.970 123.233 121.223 0.067 0.000 2.369 68 L HA 0.110 4.449 4.340 -0.001 0.000 0.279 68 L C 1.268 178.157 176.870 0.030 0.000 1.108 68 L CA -0.490 54.395 54.840 0.074 0.000 0.852 68 L CB 1.135 43.255 42.059 0.101 0.000 1.169 68 L HN 0.556 nan 8.230 nan 0.000 0.452 69 Q N 2.640 122.430 119.800 -0.016 0.000 2.354 69 Q HA 0.062 4.401 4.340 -0.001 0.000 0.203 69 Q C -0.525 175.215 176.000 -0.434 0.000 0.933 69 Q CA 0.940 56.602 55.803 -0.236 0.000 0.901 69 Q CB 0.199 28.725 28.738 -0.353 0.000 1.007 69 Q HN 0.529 nan 8.270 nan 0.000 0.495 70 Y N -0.530 119.772 120.300 0.004 0.000 2.376 70 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 70 Y C 0.681 176.585 175.900 0.006 0.000 0.965 70 Y CA -0.851 57.241 58.100 -0.014 0.000 1.078 70 Y CB 2.023 40.476 38.460 -0.011 0.000 1.193 70 Y HN -0.102 nan 8.280 nan 0.000 0.452 71 G N 0.621 109.482 108.800 0.102 0.000 3.108 71 G HA2 0.305 4.264 3.960 -0.001 0.000 0.268 71 G HA3 0.305 4.264 3.960 -0.001 0.000 0.268 71 G C -1.859 173.150 174.900 0.181 0.000 1.361 71 G CA -0.753 44.434 45.100 0.146 0.000 1.047 71 G HN 0.492 nan 8.290 nan 0.000 0.540 72 Y N 0.713 121.133 120.300 0.200 0.000 2.426 72 Y HA 0.283 4.833 4.550 -0.001 0.000 0.344 72 Y C 1.174 177.208 175.900 0.225 0.000 1.256 72 Y CA 0.058 58.217 58.100 0.097 0.000 1.451 72 Y CB 0.537 39.010 38.460 0.021 0.000 1.342 72 Y HN 0.343 nan 8.280 nan 0.000 0.600 73 K N 2.763 122.539 120.400 -1.040 0.000 2.491 73 K HA -0.001 4.318 4.320 -0.001 0.000 0.279 73 K C 0.206 176.720 176.600 -0.144 0.000 1.026 73 K CA 0.311 56.257 56.287 -0.570 0.000 1.070 73 K CB 0.205 32.252 32.500 -0.754 0.000 0.887 73 K HN 0.606 nan 8.250 nan 0.000 0.481 74 S N 3.308 119.033 115.700 0.042 0.000 2.546 74 S HA -0.045 4.425 4.470 -0.001 0.000 0.290 74 S C -0.248 174.394 174.600 0.070 0.000 1.290 74 S CA -0.433 57.822 58.200 0.092 0.000 1.069 74 S CB 0.348 63.580 63.200 0.053 0.000 0.846 74 S HN 0.298 nan 8.310 nan 0.000 0.495 75 Q N 3.093 122.927 119.800 0.057 0.000 2.245 75 Q HA 0.214 4.553 4.340 -0.001 0.000 0.256 75 Q C 0.981 176.950 176.000 -0.052 0.000 0.942 75 Q CA -0.439 55.403 55.803 0.066 0.000 0.896 75 Q CB 1.388 30.197 28.738 0.118 0.000 1.272 75 Q HN 0.936 nan 8.270 nan 0.000 0.442 76 Q N 2.405 122.157 119.800 -0.080 0.000 2.077 76 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 76 Q C 0.743 176.542 176.000 -0.335 0.000 0.989 76 Q CA 1.991 57.709 55.803 -0.143 0.000 0.853 76 Q CB 0.227 28.836 28.738 -0.215 0.000 0.907 76 Q HN 0.455 nan 8.270 nan 0.000 0.418 77 K N -0.482 119.581 120.400 -0.562 0.000 2.439 77 K HA -0.032 4.288 4.320 -0.001 0.000 0.197 77 K C 1.534 177.920 176.600 -0.357 0.000 1.041 77 K CA 1.106 56.950 56.287 -0.739 0.000 0.970 77 K CB 0.305 32.362 32.500 -0.738 0.000 0.773 77 K HN 0.296 nan 8.250 nan 0.000 0.479 78 S N -2.560 112.954 115.700 -0.310 0.000 2.649 78 S HA 0.170 4.640 4.470 -0.001 0.000 0.246 78 S C 1.156 175.526 174.600 -0.382 0.000 1.057 78 S CA -0.076 57.887 58.200 -0.396 0.000 1.051 78 S CB 1.379 64.267 63.200 -0.520 0.000 1.018 78 S HN 0.193 nan 8.310 nan 0.000 0.569 79 G N -0.327 108.235 108.800 -0.395 0.000 4.517 79 G HA2 0.506 4.466 3.960 -0.001 0.000 0.258 79 G HA3 0.506 4.466 3.960 -0.001 0.000 0.258 79 G C 0.875 175.441 174.900 -0.557 0.000 1.038 79 G CA -0.003 44.622 45.100 -0.793 0.000 0.810 79 G HN 1.253 nan 8.290 nan 0.000 0.383 80 G N -0.466 108.211 108.800 -0.204 0.000 2.383 80 G HA2 0.332 4.292 3.960 -0.001 0.000 0.229 80 G HA3 0.332 4.292 3.960 -0.001 0.000 0.229 80 G C 1.091 176.144 174.900 0.255 0.000 1.089 80 G CA 1.021 46.127 45.100 0.010 0.000 0.640 80 G HN 2.412 nan 8.290 nan 0.000 0.510 81 G N -0.972 107.921 108.800 0.155 0.000 2.453 81 G HA2 0.241 4.200 3.960 -0.001 0.000 0.665 81 G HA3 0.241 4.200 3.960 -0.001 0.000 0.665 81 G C -0.125 174.933 174.900 0.263 0.000 1.411 81 G CA 0.583 45.867 45.100 0.306 0.000 0.889 81 G HN 0.833 nan 8.290 nan 0.000 0.651 82 N N 0.224 119.065 118.700 0.235 0.000 2.449 82 N HA -0.084 4.656 4.740 -0.001 0.000 0.191 82 N C 1.635 177.235 175.510 0.151 0.000 1.161 82 N CA 0.801 53.937 53.050 0.143 0.000 0.863 82 N CB -0.077 38.458 38.487 0.081 0.000 0.980 82 N HN 0.759 nan 8.380 nan 0.000 0.458 83 H N -1.636 117.499 119.070 0.108 0.000 2.551 83 H HA 0.054 4.610 4.556 -0.001 0.000 0.266 83 H C 0.084 175.400 175.328 -0.021 0.000 0.964 83 H CA -0.329 55.727 56.048 0.013 0.000 1.180 83 H CB -0.653 29.072 29.762 -0.062 0.000 1.408 83 H HN -0.034 nan 8.280 nan 0.000 0.563 84 F N 3.125 122.781 119.950 -0.489 0.000 2.506 84 F HA 0.225 4.752 4.527 -0.001 0.000 0.351 84 F C -1.521 174.220 175.800 -0.098 0.000 1.136 84 F CA -1.758 56.069 58.000 -0.289 0.000 1.298 84 F CB 0.205 39.058 39.000 -0.245 0.000 1.145 84 F HN 0.065 nan 8.300 nan 0.000 0.593 85 P HA 0.238 nan 4.420 nan 0.000 0.272 85 P C 0.665 178.033 177.300 0.113 0.000 1.230 85 P CA 0.753 63.907 63.100 0.091 0.000 0.788 85 P CB 0.770 32.515 31.700 0.075 0.000 0.949 86 G N 0.525 109.372 108.800 0.079 0.000 2.900 86 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.223 86 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.223 86 G C 0.346 175.292 174.900 0.076 0.000 1.293 86 G CA 0.404 45.548 45.100 0.073 0.000 0.792 86 G HN 0.678 nan 8.290 nan 0.000 0.527 87 T N 2.697 117.301 114.554 0.082 0.000 2.822 87 T HA 0.433 4.782 4.350 -0.001 0.000 0.288 87 T C 0.114 174.856 174.700 0.071 0.000 0.991 87 T CA 1.446 63.587 62.100 0.069 0.000 1.176 87 T CB 0.581 69.489 68.868 0.067 0.000 0.951 87 T HN 0.505 nan 8.240 nan 0.000 0.526 88 T N 4.152 118.761 114.554 0.091 0.000 2.963 88 T HA 0.412 4.762 4.350 -0.001 0.000 0.328 88 T C -0.256 174.525 174.700 0.136 0.000 1.048 88 T CA -0.663 61.511 62.100 0.124 0.000 1.033 88 T CB 0.878 69.881 68.868 0.224 0.000 1.010 88 T HN 0.462 nan 8.240 nan 0.000 0.469 89 S N 2.992 118.715 115.700 0.039 0.000 2.537 89 S HA 0.655 5.125 4.470 -0.001 0.000 0.301 89 S C -0.014 174.563 174.600 -0.038 0.000 1.092 89 S CA -0.896 57.301 58.200 -0.004 0.000 1.048 89 S CB 1.074 64.222 63.200 -0.088 0.000 1.053 89 S HN 0.491 nan 8.310 nan 0.000 0.501 90 L N 1.783 122.994 121.223 -0.019 0.000 2.399 90 L HA 0.418 4.758 4.340 -0.001 0.000 0.266 90 L C 0.041 176.884 176.870 -0.045 0.000 1.114 90 L CA -0.961 53.864 54.840 -0.026 0.000 0.804 90 L CB 0.521 42.595 42.059 0.026 0.000 1.146 90 L HN 0.503 nan 8.230 nan 0.000 0.451 91 D N 0.971 121.352 120.400 -0.031 0.000 2.368 91 D HA 0.077 4.717 4.640 -0.001 0.000 0.240 91 D C 0.996 177.278 176.300 -0.031 0.000 1.169 91 D CA 0.338 54.336 54.000 -0.004 0.000 0.906 91 D CB 1.420 42.218 40.800 -0.004 0.000 1.187 91 D HN 0.690 nan 8.370 nan 0.000 0.435 92 G N 0.783 109.510 108.800 -0.121 0.000 2.440 92 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 92 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 92 G C 1.416 176.247 174.900 -0.115 0.000 1.154 92 G CA 1.147 45.899 45.100 -0.579 0.000 0.767 92 G HN 0.534 nan 8.290 nan 0.000 0.552 93 A N 0.317 123.136 122.820 -0.002 0.000 1.933 93 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 93 A C 2.541 180.141 177.584 0.027 0.000 1.175 93 A CA 2.475 54.535 52.037 0.040 0.000 0.628 93 A CB -0.906 18.115 19.000 0.035 0.000 0.814 93 A HN 0.323 nan 8.150 nan 0.000 0.444 94 T N 0.088 114.646 114.554 0.008 0.000 2.708 94 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 94 T C 1.840 176.558 174.700 0.031 0.000 1.037 94 T CA 1.530 63.637 62.100 0.011 0.000 1.146 94 T CB -0.397 68.469 68.868 -0.003 0.000 0.865 94 T HN 0.309 nan 8.240 nan 0.000 0.435 95 L N 1.099 122.343 121.223 0.034 0.000 2.017 95 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 95 L C 2.547 179.474 176.870 0.096 0.000 1.073 95 L CA 1.893 56.779 54.840 0.076 0.000 0.745 95 L CB -1.403 40.711 42.059 0.091 0.000 0.894 95 L HN 0.180 nan 8.230 nan 0.000 0.432 96 T N -0.380 114.241 114.554 0.112 0.000 2.665 96 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 96 T C 1.658 176.395 174.700 0.062 0.000 1.035 96 T CA 1.548 63.716 62.100 0.113 0.000 1.151 96 T CB -0.961 67.990 68.868 0.139 0.000 0.862 96 T HN 0.614 nan 8.240 nan 0.000 0.438 97 G N 0.481 109.309 108.800 0.048 0.000 2.432 97 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 97 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 97 G C 1.701 176.615 174.900 0.023 0.000 1.135 97 G CA 1.418 46.535 45.100 0.027 0.000 0.767 97 G HN 0.456 nan 8.290 nan 0.000 0.550 98 T N 0.636 115.211 114.554 0.036 0.000 2.737 98 T HA -0.074 4.275 4.350 -0.001 0.000 0.265 98 T C 2.565 177.286 174.700 0.035 0.000 1.038 98 T CA 1.104 63.226 62.100 0.038 0.000 1.144 98 T CB -0.209 68.692 68.868 0.056 0.000 0.866 98 T HN 0.058 nan 8.240 nan 0.000 0.434 99 V N 1.597 121.539 119.914 0.046 0.000 2.295 99 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 99 V C 2.661 178.757 176.094 0.002 0.000 1.049 99 V CA 1.929 64.252 62.300 0.038 0.000 1.024 99 V CB -0.692 31.165 31.823 0.055 0.000 0.648 99 V HN 0.503 nan 8.190 nan 0.000 0.447 100 Q N -0.183 119.613 119.800 -0.006 0.000 2.061 100 Q HA -0.284 4.056 4.340 -0.001 0.000 0.204 100 Q C 1.962 177.928 176.000 -0.056 0.000 0.984 100 Q CA 2.332 58.111 55.803 -0.040 0.000 0.846 100 Q CB -0.180 28.542 28.738 -0.028 0.000 0.902 100 Q HN 0.633 nan 8.270 nan 0.000 0.421 101 D N 0.333 120.715 120.400 -0.031 0.000 2.123 101 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 101 D C 1.911 178.183 176.300 -0.047 0.000 0.992 101 D CA 1.211 55.191 54.000 -0.035 0.000 0.833 101 D CB -0.215 40.577 40.800 -0.014 0.000 0.954 101 D HN 0.379 nan 8.370 nan 0.000 0.455 102 I N 0.492 121.045 120.570 -0.028 0.000 2.252 102 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 102 I C 2.360 178.443 176.117 -0.058 0.000 1.102 102 I CA 0.673 61.960 61.300 -0.022 0.000 1.385 102 I CB -0.097 37.915 38.000 0.020 0.000 1.064 102 I HN -0.043 nan 8.210 nan 0.000 0.414 103 I N 0.280 120.795 120.570 -0.092 0.000 2.179 103 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 103 I C 2.796 178.734 176.117 -0.298 0.000 1.088 103 I CA 1.225 62.397 61.300 -0.215 0.000 1.357 103 I CB -0.431 37.386 38.000 -0.304 0.000 1.051 103 I HN 0.193 nan 8.210 nan 0.000 0.409 104 R N 0.937 121.303 120.500 -0.222 0.000 2.103 104 R HA -0.215 4.125 4.340 -0.001 0.000 0.242 104 R C 2.168 178.366 176.300 -0.169 0.000 1.142 104 R CA 1.681 57.668 56.100 -0.188 0.000 0.960 104 R CB -0.103 30.124 30.300 -0.121 0.000 0.858 104 R HN 0.339 nan 8.270 nan 0.000 0.439 105 E N 0.607 120.703 120.200 -0.174 0.000 2.072 105 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 105 E C 2.175 178.432 176.600 -0.572 0.000 0.985 105 E CA 0.960 57.198 56.400 -0.270 0.000 0.801 105 E CB -0.168 29.421 29.700 -0.185 0.000 0.750 105 E HN 0.421 nan 8.360 nan 0.000 0.452 106 L N 0.567 121.584 121.223 -0.344 0.000 2.042 106 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 106 L C 2.595 179.487 176.870 0.036 0.000 1.076 106 L CA 1.192 55.938 54.840 -0.155 0.000 0.749 106 L CB -0.597 41.566 42.059 0.174 0.000 0.893 106 L HN 0.072 nan 8.230 nan 0.000 0.432 107 A N 0.105 122.968 122.820 0.071 0.000 1.933 107 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 107 A C 2.434 180.061 177.584 0.072 0.000 1.175 107 A CA 1.800 53.930 52.037 0.156 0.000 0.628 107 A CB -0.603 18.388 19.000 -0.016 0.000 0.814 107 A HN 0.378 nan 8.150 nan 0.000 0.444 108 R N -0.799 119.684 120.500 -0.029 0.000 2.096 108 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 108 R C 1.816 178.203 176.300 0.145 0.000 1.127 108 R CA 1.851 57.966 56.100 0.025 0.000 0.968 108 R CB -0.491 29.803 30.300 -0.010 0.000 0.861 108 R HN 0.795 nan 8.270 nan 0.000 0.440 109 H N -1.842 117.307 119.070 0.132 0.000 2.521 109 H HA 0.053 4.608 4.556 -0.001 0.000 0.286 109 H C 1.156 176.552 175.328 0.113 0.000 1.034 109 H CA 0.283 56.430 56.048 0.164 0.000 1.278 109 H CB 0.365 30.301 29.762 0.289 0.000 1.386 109 H HN 0.622 nan 8.280 nan 0.000 0.567 110 G N 0.094 109.019 108.800 0.207 0.000 2.179 110 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 110 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 110 G C 0.406 175.350 174.900 0.073 0.000 0.990 110 G CA -0.089 45.081 45.100 0.118 0.000 0.646 110 G HN 0.619 nan 8.290 nan 0.000 0.517 111 A N -0.008 122.880 122.820 0.113 0.000 2.462 111 A HA 0.719 5.039 4.320 -0.001 0.000 0.243 111 A C 1.237 178.742 177.584 -0.132 0.000 1.076 111 A CA 0.476 52.513 52.037 0.000 0.000 0.773 111 A CB 0.324 19.378 19.000 0.090 0.000 1.010 111 A HN 0.297 nan 8.150 nan 0.000 0.493 112 R N 0.541 120.783 120.500 -0.430 0.000 2.541 112 R HA 0.153 4.493 4.340 -0.001 0.000 0.332 112 R C -0.554 175.144 176.300 -1.004 0.000 0.951 112 R CA 0.205 55.844 56.100 -0.768 0.000 1.136 112 R CB 0.498 30.611 30.300 -0.311 0.000 1.449 112 R HN 0.783 nan 8.270 nan 0.000 0.531 113 R N 0.753 120.725 120.500 -0.880 0.000 2.483 113 R HA 0.456 4.795 4.340 -0.001 0.000 0.303 113 R C -1.397 174.493 176.300 -0.683 0.000 0.987 113 R CA -0.718 54.803 56.100 -0.965 0.000 0.881 113 R CB 2.077 31.619 30.300 -1.263 0.000 1.177 113 R HN -0.168 nan 8.270 nan 0.000 0.451 114 L N 2.885 123.887 121.223 -0.368 0.000 2.436 114 L HA 0.523 4.862 4.340 -0.001 0.000 0.268 114 L C -1.450 175.507 176.870 0.144 0.000 0.974 114 L CA -0.721 54.100 54.840 -0.032 0.000 0.826 114 L CB 2.404 44.581 42.059 0.196 0.000 1.291 114 L HN 0.348 nan 8.230 nan 0.000 0.406 115 V N 6.226 126.217 119.914 0.128 0.000 2.370 115 V HA 0.438 4.558 4.120 -0.001 0.000 0.283 115 V C -0.098 176.065 176.094 0.115 0.000 1.023 115 V CA -0.459 61.942 62.300 0.169 0.000 0.857 115 V CB 1.453 33.366 31.823 0.150 0.000 0.985 115 V HN 0.603 nan 8.190 nan 0.000 0.443 116 L N 5.738 127.028 121.223 0.112 0.000 2.255 116 L HA 0.532 4.871 4.340 -0.001 0.000 0.289 116 L C -0.011 176.901 176.870 0.070 0.000 1.046 116 L CA 0.086 54.980 54.840 0.091 0.000 0.816 116 L CB 1.119 43.232 42.059 0.089 0.000 1.197 116 L HN 0.631 nan 8.230 nan 0.000 0.427 117 M N 4.529 124.169 119.600 0.067 0.000 2.047 117 M HA 0.288 4.767 4.480 -0.001 0.000 0.342 117 M C -0.450 175.901 176.300 0.085 0.000 1.058 117 M CA -0.523 54.812 55.300 0.058 0.000 0.991 117 M CB 0.673 33.299 32.600 0.045 0.000 1.474 117 M HN 0.481 nan 8.290 nan 0.000 0.419 118 N N 2.732 121.462 118.700 0.051 0.000 2.520 118 N HA 0.410 5.149 4.740 -0.001 0.000 0.273 118 N C 0.530 176.150 175.510 0.184 0.000 1.155 118 N CA 0.342 53.447 53.050 0.092 0.000 0.967 118 N CB 1.344 39.838 38.487 0.012 0.000 1.092 118 N HN 0.746 nan 8.380 nan 0.000 0.457 119 G N 0.763 109.796 108.800 0.388 0.000 3.274 119 G HA2 0.001 3.961 3.960 -0.001 0.000 0.250 119 G HA3 0.001 3.961 3.960 -0.001 0.000 0.250 119 G C -0.632 174.759 174.900 0.818 0.000 1.024 119 G CA -0.020 45.494 45.100 0.691 0.000 0.840 119 G HN 0.712 nan 8.290 nan 0.000 0.522 120 H N -1.045 118.361 119.070 0.560 0.000 2.727 120 H HA 0.376 4.931 4.556 -0.001 0.000 0.330 120 H C 0.474 176.121 175.328 0.531 0.000 0.986 120 H CA -1.096 55.246 56.048 0.490 0.000 1.251 120 H CB 1.003 30.970 29.762 0.342 0.000 1.493 120 H HN -0.015 nan 8.280 nan 0.000 0.515 121 Y N 3.600 123.969 120.300 0.115 0.000 2.139 121 Y HA -0.261 4.288 4.550 -0.001 0.000 0.282 121 Y C 1.461 177.384 175.900 0.039 0.000 1.179 121 Y CA 2.333 60.525 58.100 0.153 0.000 1.161 121 Y CB 0.347 38.789 38.460 -0.030 0.000 0.970 121 Y HN 0.737 nan 8.280 nan 0.000 0.511 122 E N -0.262 119.909 120.200 -0.047 0.000 2.418 122 E HA -0.120 4.230 4.350 -0.001 0.000 0.197 122 E C 1.557 178.342 176.600 0.310 0.000 1.026 122 E CA 0.662 57.151 56.400 0.148 0.000 0.862 122 E CB -0.166 29.639 29.700 0.176 0.000 0.799 122 E HN 0.452 nan 8.360 nan 0.000 0.518 123 N N -0.269 118.602 118.700 0.284 0.000 2.331 123 N HA -0.046 4.693 4.740 -0.001 0.000 0.180 123 N C 1.411 177.068 175.510 0.246 0.000 1.019 123 N CA 0.633 53.910 53.050 0.378 0.000 0.881 123 N CB -0.113 38.589 38.487 0.359 0.000 0.972 123 N HN 0.004 nan 8.380 nan 0.000 0.435 124 S N 1.074 116.831 115.700 0.094 0.000 2.380 124 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 124 S C 1.823 176.382 174.600 -0.068 0.000 1.050 124 S CA 1.229 59.421 58.200 -0.014 0.000 1.100 124 S CB -0.148 62.989 63.200 -0.104 0.000 0.984 124 S HN 0.290 nan 8.310 nan 0.000 0.434 125 M N -0.087 119.397 119.600 -0.193 0.000 2.319 125 M HA 0.101 4.581 4.480 -0.001 0.000 0.265 125 M C 1.676 177.702 176.300 -0.457 0.000 1.068 125 M CA 1.066 56.143 55.300 -0.371 0.000 1.118 125 M CB -1.436 30.838 32.600 -0.544 0.000 1.395 125 M HN 0.292 nan 8.290 nan 0.000 0.435 126 F N 0.122 120.019 119.950 -0.089 0.000 2.293 126 F HA -0.027 4.499 4.527 -0.001 0.000 0.297 126 F C 2.261 178.050 175.800 -0.019 0.000 1.089 126 F CA 0.639 58.597 58.000 -0.070 0.000 1.377 126 F CB -0.678 38.270 39.000 -0.087 0.000 1.051 126 F HN 0.016 nan 8.300 nan 0.000 0.511 127 I N -0.627 120.024 120.570 0.135 0.000 2.179 127 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 127 I C 2.332 178.467 176.117 0.030 0.000 1.088 127 I CA 0.888 62.241 61.300 0.088 0.000 1.357 127 I CB -0.657 37.391 38.000 0.080 0.000 1.051 127 I HN -0.085 nan 8.210 nan 0.000 0.409 128 V N 0.972 120.876 119.914 -0.017 0.000 2.282 128 V HA -0.331 3.789 4.120 -0.001 0.000 0.249 128 V C 2.577 178.647 176.094 -0.041 0.000 1.057 128 V CA 2.399 64.674 62.300 -0.041 0.000 1.032 128 V CB -0.640 31.135 31.823 -0.080 0.000 0.645 128 V HN 0.453 nan 8.190 nan 0.000 0.447 129 E N 0.645 120.813 120.200 -0.054 0.000 2.077 129 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 129 E C 2.188 178.784 176.600 -0.008 0.000 0.989 129 E CA 1.583 57.962 56.400 -0.036 0.000 0.800 129 E CB -0.809 28.870 29.700 -0.034 0.000 0.746 129 E HN 0.491 nan 8.360 nan 0.000 0.452 130 G N 0.632 109.444 108.800 0.019 0.000 2.418 130 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 130 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 130 G C 1.694 176.585 174.900 -0.016 0.000 1.158 130 G CA 1.000 46.109 45.100 0.015 0.000 0.771 130 G HN 0.327 nan 8.290 nan 0.000 0.545 131 I N 0.717 121.281 120.570 -0.010 0.000 2.179 131 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 131 I C 2.446 178.536 176.117 -0.045 0.000 1.088 131 I CA 1.679 62.966 61.300 -0.021 0.000 1.357 131 I CB -0.241 37.764 38.000 0.008 0.000 1.051 131 I HN 0.160 nan 8.210 nan 0.000 0.409 132 D N 0.859 121.235 120.400 -0.039 0.000 2.117 132 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 132 D C 2.244 178.499 176.300 -0.075 0.000 0.987 132 D CA 1.299 55.268 54.000 -0.051 0.000 0.829 132 D CB -0.011 40.763 40.800 -0.044 0.000 0.961 132 D HN 0.223 nan 8.370 nan 0.000 0.460 133 L N -0.090 121.093 121.223 -0.067 0.000 2.093 133 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 133 L C 2.594 179.389 176.870 -0.124 0.000 1.085 133 L CA 0.998 55.790 54.840 -0.080 0.000 0.755 133 L CB -0.549 41.484 42.059 -0.043 0.000 0.904 133 L HN 0.086 nan 8.230 nan 0.000 0.435 134 A N 0.334 123.080 122.820 -0.124 0.000 1.873 134 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 134 A C 2.251 179.706 177.584 -0.216 0.000 1.186 134 A CA 1.311 53.244 52.037 -0.173 0.000 0.616 134 A CB -0.688 18.195 19.000 -0.194 0.000 0.823 134 A HN 0.337 nan 8.150 nan 0.000 0.442 135 L N -0.902 120.212 121.223 -0.181 0.000 2.083 135 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 135 L C 2.786 179.536 176.870 -0.200 0.000 1.083 135 L CA 1.644 56.388 54.840 -0.160 0.000 0.752 135 L CB -0.485 41.525 42.059 -0.082 0.000 0.899 135 L HN 0.512 nan 8.230 nan 0.000 0.433 136 R N 0.654 121.008 120.500 -0.243 0.000 2.083 136 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 136 R C 2.067 177.916 176.300 -0.752 0.000 1.137 136 R CA 1.827 57.690 56.100 -0.395 0.000 0.951 136 R CB -0.145 29.961 30.300 -0.323 0.000 0.851 136 R HN 0.395 nan 8.270 nan 0.000 0.434 137 E N 0.421 120.271 120.200 -0.583 0.000 2.077 137 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 137 E C 2.144 178.572 176.600 -0.286 0.000 0.989 137 E CA 1.389 57.484 56.400 -0.507 0.000 0.800 137 E CB -0.083 29.498 29.700 -0.200 0.000 0.746 137 E HN 0.385 nan 8.360 nan 0.000 0.452 138 L N 0.422 121.511 121.223 -0.223 0.000 2.046 138 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 138 L C 2.742 179.569 176.870 -0.071 0.000 1.077 138 L CA 1.095 55.862 54.840 -0.121 0.000 0.747 138 L CB -0.390 41.594 42.059 -0.124 0.000 0.896 138 L HN 0.083 nan 8.230 nan 0.000 0.432 139 R N -0.733 119.695 120.500 -0.121 0.000 2.105 139 R HA -0.210 4.130 4.340 -0.001 0.000 0.239 139 R C 2.406 178.747 176.300 0.069 0.000 1.135 139 R CA 1.557 57.633 56.100 -0.040 0.000 0.967 139 R CB -0.194 30.069 30.300 -0.062 0.000 0.861 139 R HN 0.242 nan 8.270 nan 0.000 0.442 140 Y N -0.449 119.848 120.300 -0.005 0.000 2.256 140 Y HA -0.085 4.465 4.550 -0.001 0.000 0.288 140 Y C 1.984 177.883 175.900 -0.002 0.000 1.155 140 Y CA 0.774 58.871 58.100 -0.005 0.000 1.203 140 Y CB -0.520 37.935 38.460 -0.009 0.000 0.980 140 Y HN 0.146 nan 8.280 nan 0.000 0.530 141 A N -0.839 122.070 122.820 0.148 0.000 2.415 141 A HA 0.494 4.813 4.320 -0.001 0.000 0.248 141 A C 1.878 179.499 177.584 0.063 0.000 1.299 141 A CA 0.512 52.601 52.037 0.087 0.000 0.899 141 A CB -0.980 18.056 19.000 0.060 0.000 0.997 141 A HN 0.529 nan 8.150 nan 0.000 0.506 142 G N -0.420 108.420 108.800 0.067 0.000 2.160 142 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.251 142 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.251 142 G C -0.009 174.918 174.900 0.046 0.000 1.008 142 G CA 0.502 45.633 45.100 0.052 0.000 0.724 142 G HN 0.529 nan 8.290 nan 0.000 0.514 143 I N -0.131 120.465 120.570 0.043 0.000 2.330 143 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 143 I C 0.956 177.105 176.117 0.053 0.000 1.001 143 I CA -0.297 61.034 61.300 0.053 0.000 1.193 143 I CB 1.763 39.798 38.000 0.059 0.000 1.345 143 I HN 0.118 nan 8.210 nan 0.000 0.461 144 Q N 3.001 122.839 119.800 0.062 0.000 2.127 144 Q HA 0.033 4.372 4.340 -0.001 0.000 0.222 144 Q C 0.032 176.081 176.000 0.081 0.000 0.794 144 Q CA -0.025 55.816 55.803 0.062 0.000 1.010 144 Q CB 0.696 29.460 28.738 0.043 0.000 1.170 144 Q HN 0.747 nan 8.270 nan 0.000 0.479 145 D N -0.621 119.837 120.400 0.096 0.000 2.424 145 D HA -0.008 4.632 4.640 -0.001 0.000 0.220 145 D C -0.207 176.152 176.300 0.098 0.000 1.150 145 D CA -0.371 53.677 54.000 0.081 0.000 0.831 145 D CB -0.222 40.607 40.800 0.048 0.000 0.981 145 D HN -0.013 nan 8.370 nan 0.000 0.500 146 F N 1.980 121.943 119.950 0.021 0.000 2.420 146 F HA 0.354 4.881 4.527 -0.000 0.000 0.352 146 F C 0.273 176.106 175.800 0.055 0.000 1.108 146 F CA -0.604 57.411 58.000 0.024 0.000 1.162 146 F CB 0.950 39.952 39.000 0.004 0.000 1.118 146 F HN -0.286 nan 8.300 nan 0.000 0.510 147 K N 5.248 125.679 120.400 0.051 0.000 2.324 147 K HA 0.702 5.022 4.320 -0.001 0.000 0.253 147 K C -1.990 174.787 176.600 0.295 0.000 0.932 147 K CA -0.716 55.699 56.287 0.214 0.000 0.799 147 K CB 1.713 34.370 32.500 0.261 0.000 1.154 147 K HN 0.481 nan 8.250 nan 0.000 0.425 148 V N 3.968 124.069 119.914 0.310 0.000 2.540 148 V HA 0.381 4.501 4.120 -0.001 0.000 0.302 148 V C -0.701 175.519 176.094 0.210 0.000 1.035 148 V CA -0.968 61.515 62.300 0.305 0.000 0.873 148 V CB 1.802 33.777 31.823 0.254 0.000 0.992 148 V HN 0.530 nan 8.190 nan 0.000 0.428 149 V N 5.265 125.319 119.914 0.234 0.000 2.398 149 V HA 0.548 4.667 4.120 -0.001 0.000 0.286 149 V C -0.210 175.949 176.094 0.109 0.000 1.026 149 V CA -0.519 61.845 62.300 0.106 0.000 0.868 149 V CB 1.820 33.680 31.823 0.061 0.000 0.982 149 V HN 0.631 nan 8.190 nan 0.000 0.443 150 V N 7.863 127.813 119.914 0.060 0.000 2.680 150 V HA 0.887 5.007 4.120 -0.001 0.000 0.309 150 V C -1.046 175.057 176.094 0.015 0.000 1.052 150 V CA -0.424 61.903 62.300 0.044 0.000 0.908 150 V CB 1.766 33.606 31.823 0.029 0.000 1.001 150 V HN 0.867 nan 8.190 nan 0.000 0.431 151 L N 3.514 124.740 121.223 0.004 0.000 2.582 151 L HA 0.776 5.116 4.340 -0.001 0.000 0.257 151 L C -0.735 176.043 176.870 -0.153 0.000 0.974 151 L CA -0.395 54.427 54.840 -0.030 0.000 0.851 151 L CB 1.897 44.052 42.059 0.160 0.000 1.424 151 L HN 0.390 nan 8.230 nan 0.000 0.412 152 S N 0.545 116.012 115.700 -0.389 0.000 2.429 152 S HA 0.338 4.808 4.470 -0.001 0.000 0.302 152 S C 0.431 174.506 174.600 -0.874 0.000 1.115 152 S CA -0.289 57.364 58.200 -0.911 0.000 1.095 152 S CB 0.589 62.910 63.200 -1.465 0.000 0.987 152 S HN 0.821 nan 8.310 nan 0.000 0.474 153 Y N 1.960 121.909 120.300 -0.585 0.000 2.256 153 Y HA -0.173 4.377 4.550 -0.001 0.000 0.288 153 Y C 1.725 177.578 175.900 -0.079 0.000 1.155 153 Y CA 1.353 59.340 58.100 -0.189 0.000 1.203 153 Y CB -0.835 37.596 38.460 -0.049 0.000 0.980 153 Y HN 0.834 nan 8.280 nan 0.000 0.530 154 W N 1.229 122.034 121.300 -0.825 0.000 2.392 154 W HA -0.015 4.644 4.660 -0.001 0.000 0.279 154 W C 1.044 177.049 176.519 -0.856 0.000 1.225 154 W CA 0.836 57.575 57.345 -1.010 0.000 1.233 154 W CB -0.907 27.373 29.460 -1.966 0.000 1.122 154 W HN -0.047 nan 8.180 nan 0.000 0.561 155 D N 0.677 120.679 120.400 -0.664 0.000 2.309 155 D HA -0.152 4.488 4.640 -0.001 0.000 0.212 155 D C 1.323 177.558 176.300 -0.108 0.000 0.968 155 D CA 1.045 54.864 54.000 -0.301 0.000 0.882 155 D CB -0.604 39.994 40.800 -0.336 0.000 0.918 155 D HN 0.253 nan 8.370 nan 0.000 0.503 156 F N 0.277 120.164 119.950 -0.105 0.000 2.780 156 F HA 0.003 4.530 4.527 -0.001 0.000 0.299 156 F C 1.087 176.939 175.800 0.086 0.000 1.146 156 F CA 0.139 58.142 58.000 0.005 0.000 1.428 156 F CB 0.326 39.338 39.000 0.020 0.000 1.115 156 F HN -0.293 nan 8.300 nan 0.000 0.583 157 V N 1.868 121.955 119.914 0.288 0.000 2.276 157 V HA 0.064 4.184 4.120 -0.001 0.000 0.249 157 V C 0.804 177.060 176.094 0.270 0.000 1.160 157 V CA 0.148 62.646 62.300 0.331 0.000 1.042 157 V CB 0.122 32.247 31.823 0.503 0.000 1.224 157 V HN 0.251 nan 8.190 nan 0.000 0.496 158 K N 1.024 121.523 120.400 0.166 0.000 2.387 158 K HA 0.119 4.439 4.320 -0.001 0.000 0.197 158 K C 0.573 177.210 176.600 0.060 0.000 1.127 158 K CA -0.278 56.065 56.287 0.092 0.000 0.950 158 K CB 0.409 32.940 32.500 0.051 0.000 1.017 158 K HN 0.576 nan 8.250 nan 0.000 0.519 159 D N 3.199 123.645 120.400 0.078 0.000 2.502 159 D HA -0.026 4.613 4.640 -0.001 0.000 0.249 159 D C -1.834 174.494 176.300 0.047 0.000 1.188 159 D CA -1.459 52.577 54.000 0.059 0.000 0.890 159 D CB 1.248 42.090 40.800 0.069 0.000 1.140 159 D HN -0.104 nan 8.370 nan 0.000 0.505 160 P HA -0.137 nan 4.420 nan 0.000 0.218 160 P C 0.889 178.211 177.300 0.036 0.000 1.146 160 P CA 1.496 64.611 63.100 0.025 0.000 0.813 160 P CB 0.113 31.826 31.700 0.022 0.000 0.778 161 A N -0.730 122.113 122.820 0.038 0.000 1.930 161 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 161 A C 2.295 179.906 177.584 0.046 0.000 1.175 161 A CA 1.602 53.662 52.037 0.038 0.000 0.627 161 A CB -1.529 17.491 19.000 0.034 0.000 0.815 161 A HN 0.053 nan 8.150 nan 0.000 0.443 162 V N 0.506 120.456 119.914 0.060 0.000 2.323 162 V HA -0.194 3.925 4.120 -0.001 0.000 0.244 162 V C 2.418 178.561 176.094 0.082 0.000 1.041 162 V CA 1.452 63.798 62.300 0.077 0.000 1.025 162 V CB -0.626 31.265 31.823 0.114 0.000 0.656 162 V HN 0.486 nan 8.190 nan 0.000 0.451 163 I N 0.224 120.845 120.570 0.085 0.000 2.208 163 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 163 I C 2.559 178.760 176.117 0.140 0.000 1.097 163 I CA 1.924 63.289 61.300 0.108 0.000 1.363 163 I CB -1.124 36.862 38.000 -0.023 0.000 1.051 163 I HN 0.485 nan 8.210 nan 0.000 0.413 164 Q N 0.183 120.034 119.800 0.086 0.000 2.119 164 Q HA -0.216 4.124 4.340 -0.001 0.000 0.201 164 Q C 2.174 178.197 176.000 0.039 0.000 0.972 164 Q CA 1.193 57.042 55.803 0.077 0.000 0.847 164 Q CB 0.148 28.918 28.738 0.054 0.000 0.903 164 Q HN 0.462 nan 8.270 nan 0.000 0.433 165 Q N 0.127 119.937 119.800 0.016 0.000 2.124 165 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 165 Q C 2.129 178.085 176.000 -0.073 0.000 0.977 165 Q CA 1.112 56.907 55.803 -0.014 0.000 0.850 165 Q CB -0.070 28.665 28.738 -0.005 0.000 0.901 165 Q HN 0.465 nan 8.270 nan 0.000 0.429 166 L N -1.671 119.460 121.223 -0.153 0.000 2.162 166 L HA -0.048 4.291 4.340 -0.001 0.000 0.205 166 L C 0.350 176.874 176.870 -0.576 0.000 1.086 166 L CA 0.681 55.258 54.840 -0.438 0.000 0.778 166 L CB 0.035 41.680 42.059 -0.690 0.000 0.928 166 L HN 0.127 nan 8.230 nan 0.000 0.446 167 Y N -0.857 119.488 120.300 0.075 0.000 2.658 167 Y HA 0.277 4.827 4.550 -0.001 0.000 0.362 167 Y C -1.711 174.216 175.900 0.045 0.000 1.017 167 Y CA -1.917 56.224 58.100 0.068 0.000 1.134 167 Y CB 0.139 38.667 38.460 0.114 0.000 1.144 167 Y HN -0.066 nan 8.280 nan 0.000 0.655 168 P HA -0.176 nan 4.420 nan 0.000 0.218 168 P C 0.584 177.931 177.300 0.078 0.000 1.148 168 P CA 1.557 64.703 63.100 0.076 0.000 0.822 168 P CB 0.472 32.196 31.700 0.040 0.000 0.784 169 E N -0.725 119.526 120.200 0.086 0.000 2.489 169 E HA 0.314 4.664 4.350 -0.001 0.000 0.193 169 E C 0.596 177.229 176.600 0.056 0.000 1.057 169 E CA 0.114 56.548 56.400 0.056 0.000 0.866 169 E CB -0.036 29.688 29.700 0.039 0.000 0.916 169 E HN 0.204 nan 8.360 nan 0.000 0.500 170 G N 1.470 110.330 108.800 0.099 0.000 2.528 170 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.681 170 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.681 170 G C -1.331 173.604 174.900 0.058 0.000 1.340 170 G CA -1.056 44.089 45.100 0.076 0.000 0.855 170 G HN 0.096 nan 8.290 nan 0.000 0.649 171 F N 2.757 122.604 119.950 -0.172 0.000 2.420 171 F HA 0.655 5.182 4.527 -0.001 0.000 0.352 171 F C 1.142 176.702 175.800 -0.399 0.000 1.108 171 F CA -1.391 56.335 58.000 -0.456 0.000 1.162 171 F CB 0.819 39.562 39.000 -0.429 0.000 1.118 171 F HN 0.354 nan 8.300 nan 0.000 0.510 172 L N 5.318 125.918 121.223 -1.039 0.000 2.640 172 L HA 0.377 4.716 4.340 -0.001 0.000 0.230 172 L C 0.648 176.879 176.870 -1.066 0.000 1.123 172 L CA 0.531 54.886 54.840 -0.809 0.000 0.900 172 L CB -0.594 41.178 42.059 -0.479 0.000 1.146 172 L HN 0.913 nan 8.230 nan 0.000 0.484 173 G N -1.634 105.934 108.800 -2.052 0.000 2.428 173 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.681 173 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.681 173 G C -0.667 173.686 174.900 -0.912 0.000 1.340 173 G CA -0.663 43.581 45.100 -1.428 0.000 0.915 173 G HN 0.173 nan 8.290 nan 0.000 0.645 174 W N 0.157 121.342 121.300 -0.191 0.000 2.678 174 W HA 0.078 4.737 4.660 -0.001 0.000 0.256 174 W C 2.341 178.630 176.519 -0.384 0.000 1.280 174 W CA 0.750 57.984 57.345 -0.184 0.000 1.345 174 W CB 0.262 29.719 29.460 -0.005 0.000 1.118 174 W HN 0.775 nan 8.180 nan 0.000 0.629 175 D N 0.343 120.592 120.400 -0.251 0.000 2.149 175 D HA -0.143 4.497 4.640 -0.001 0.000 0.201 175 D C 1.748 177.822 176.300 -0.376 0.000 0.972 175 D CA 1.150 54.777 54.000 -0.621 0.000 0.835 175 D CB -0.784 39.743 40.800 -0.455 0.000 0.966 175 D HN 0.199 nan 8.370 nan 0.000 0.476 176 I N 0.511 120.931 120.570 -0.249 0.000 3.428 176 I HA -0.026 4.143 4.170 -0.001 0.000 0.286 176 I C 0.503 176.574 176.117 -0.076 0.000 1.287 176 I CA 0.319 61.541 61.300 -0.130 0.000 1.396 176 I CB -0.066 37.853 38.000 -0.135 0.000 1.062 176 I HN -0.146 nan 8.210 nan 0.000 0.471 177 E N 1.722 121.863 120.200 -0.098 0.000 1.802 177 E HA 0.053 4.402 4.350 -0.001 0.000 0.265 177 E C -0.716 175.934 176.600 0.083 0.000 1.168 177 E CA 0.158 56.583 56.400 0.042 0.000 1.033 177 E CB -0.433 29.355 29.700 0.147 0.000 1.095 177 E HN 0.217 nan 8.360 nan 0.000 0.436 178 H N -0.134 118.937 119.070 0.002 0.000 2.823 178 H HA 0.400 4.956 4.556 -0.001 0.000 0.332 178 H C 0.835 176.209 175.328 0.076 0.000 0.980 178 H CA 0.322 56.366 56.048 -0.006 0.000 1.286 178 H CB 1.010 30.708 29.762 -0.106 0.000 1.541 178 H HN 0.450 nan 8.280 nan 0.000 0.521 179 G N 3.102 111.768 108.800 -0.223 0.000 2.153 179 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.252 179 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.252 179 G C 0.644 175.649 174.900 0.175 0.000 0.994 179 G CA 0.593 45.666 45.100 -0.045 0.000 0.698 179 G HN 1.048 nan 8.290 nan 0.000 0.521 180 G N -1.184 107.722 108.800 0.178 0.000 2.773 180 G HA2 0.521 4.480 3.960 -0.001 0.000 0.186 180 G HA3 0.521 4.480 3.960 -0.001 0.000 0.186 180 G C 1.317 176.346 174.900 0.215 0.000 1.411 180 G CA 0.568 45.773 45.100 0.175 0.000 1.054 180 G HN 0.655 nan 8.290 nan 0.000 0.579 181 V N -0.238 119.807 119.914 0.219 0.000 2.343 181 V HA -0.118 4.002 4.120 -0.001 0.000 0.247 181 V C 2.284 178.513 176.094 0.225 0.000 1.051 181 V CA 2.086 64.483 62.300 0.162 0.000 1.036 181 V CB -0.802 31.067 31.823 0.077 0.000 0.654 181 V HN 0.501 nan 8.190 nan 0.000 0.451 182 F N 1.177 121.268 119.950 0.235 0.000 2.051 182 F HA -0.168 4.358 4.527 -0.001 0.000 0.296 182 F C 2.513 178.463 175.800 0.250 0.000 1.122 182 F CA 2.219 60.394 58.000 0.292 0.000 1.201 182 F CB -0.190 39.123 39.000 0.520 0.000 0.978 182 F HN 0.138 nan 8.300 nan 0.000 0.472 183 E N -0.643 119.815 120.200 0.429 0.000 2.106 183 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 183 E C 2.078 178.763 176.600 0.141 0.000 0.984 183 E CA 1.731 58.295 56.400 0.273 0.000 0.806 183 E CB -0.310 29.598 29.700 0.348 0.000 0.750 183 E HN 0.414 nan 8.360 nan 0.000 0.458 184 T N 0.571 115.230 114.554 0.176 0.000 2.777 184 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 184 T C 2.140 176.885 174.700 0.075 0.000 1.040 184 T CA 1.206 63.402 62.100 0.159 0.000 1.141 184 T CB -0.136 68.875 68.868 0.239 0.000 0.868 184 T HN 0.035 nan 8.240 nan 0.000 0.444 185 S N 1.459 117.179 115.700 0.034 0.000 2.356 185 S HA 0.017 4.487 4.470 -0.001 0.000 0.223 185 S C 2.036 176.605 174.600 -0.052 0.000 1.032 185 S CA 0.873 59.061 58.200 -0.019 0.000 1.005 185 S CB -0.527 62.645 63.200 -0.045 0.000 0.867 185 S HN 0.329 nan 8.310 nan 0.000 0.449 186 L N 0.851 122.016 121.223 -0.095 0.000 2.042 186 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 186 L C 2.582 179.426 176.870 -0.043 0.000 1.076 186 L CA 0.990 55.769 54.840 -0.102 0.000 0.749 186 L CB -0.397 41.584 42.059 -0.130 0.000 0.893 186 L HN 0.338 nan 8.230 nan 0.000 0.432 187 M N -0.874 118.735 119.600 0.015 0.000 2.175 187 M HA -0.176 4.303 4.480 -0.001 0.000 0.264 187 M C 2.334 178.649 176.300 0.026 0.000 1.063 187 M CA 1.623 56.960 55.300 0.062 0.000 1.119 187 M CB -0.823 31.825 32.600 0.080 0.000 1.377 187 M HN 0.266 nan 8.290 nan 0.000 0.415 188 L N -0.338 120.893 121.223 0.013 0.000 2.131 188 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 188 L C 2.602 179.449 176.870 -0.037 0.000 1.092 188 L CA 1.096 55.937 54.840 0.001 0.000 0.759 188 L CB -0.699 41.364 42.059 0.006 0.000 0.903 188 L HN 0.259 nan 8.230 nan 0.000 0.435 189 A N -0.715 122.065 122.820 -0.066 0.000 1.975 189 A HA 0.021 4.340 4.320 -0.001 0.000 0.215 189 A C 2.108 179.589 177.584 -0.171 0.000 1.170 189 A CA 0.947 52.925 52.037 -0.098 0.000 0.656 189 A CB -0.148 18.795 19.000 -0.095 0.000 0.821 189 A HN 0.355 nan 8.150 nan 0.000 0.449 190 L N -3.157 117.912 121.223 -0.256 0.000 2.388 190 L HA 0.176 4.515 4.340 -0.001 0.000 0.209 190 L C -0.005 176.357 176.870 -0.847 0.000 1.061 190 L CA 0.476 54.963 54.840 -0.589 0.000 0.834 190 L CB 0.356 41.979 42.059 -0.726 0.000 1.029 190 L HN 0.395 nan 8.230 nan 0.000 0.473 191 Y N -0.869 119.416 120.300 -0.026 0.000 2.512 191 Y HA 0.270 4.819 4.550 -0.001 0.000 0.326 191 Y C -1.846 174.043 175.900 -0.019 0.000 1.008 191 Y CA -2.413 55.672 58.100 -0.025 0.000 1.139 191 Y CB -0.167 38.272 38.460 -0.034 0.000 1.137 191 Y HN -0.080 nan 8.280 nan 0.000 0.630 192 P HA -0.155 nan 4.420 nan 0.000 0.218 192 P C 0.630 177.962 177.300 0.055 0.000 1.148 192 P CA 1.555 64.682 63.100 0.044 0.000 0.822 192 P CB 0.577 32.285 31.700 0.013 0.000 0.784 193 D N -0.521 119.916 120.400 0.062 0.000 2.350 193 D HA -0.022 4.617 4.640 -0.001 0.000 0.216 193 D C 1.667 177.991 176.300 0.040 0.000 0.968 193 D CA 0.671 54.699 54.000 0.046 0.000 0.894 193 D CB -0.364 40.461 40.800 0.042 0.000 0.909 193 D HN 0.281 nan 8.370 nan 0.000 0.520 194 L N 0.009 121.264 121.223 0.052 0.000 2.628 194 L HA 0.156 4.495 4.340 -0.001 0.000 0.229 194 L C -0.115 176.764 176.870 0.015 0.000 1.137 194 L CA -0.043 54.809 54.840 0.020 0.000 0.909 194 L CB 0.617 42.677 42.059 0.000 0.000 1.137 194 L HN -0.242 nan 8.230 nan 0.000 0.470 195 V N -1.167 118.773 119.914 0.042 0.000 2.709 195 V HA 0.373 4.493 4.120 -0.001 0.000 0.308 195 V C -1.123 175.019 176.094 0.078 0.000 1.062 195 V CA -0.697 61.641 62.300 0.063 0.000 0.901 195 V CB 2.666 34.544 31.823 0.091 0.000 1.003 195 V HN -0.100 nan 8.190 nan 0.000 0.425 196 D N 2.965 123.431 120.400 0.111 0.000 2.420 196 D HA 0.304 4.944 4.640 -0.001 0.000 0.255 196 D C 0.473 176.847 176.300 0.124 0.000 1.185 196 D CA -0.475 53.584 54.000 0.098 0.000 0.904 196 D CB 1.729 42.580 40.800 0.085 0.000 1.102 196 D HN 0.307 nan 8.370 nan 0.000 0.534 197 L N 2.891 124.165 121.223 0.085 0.000 2.187 197 L HA -0.085 4.255 4.340 -0.001 0.000 0.213 197 L C 1.339 178.219 176.870 0.016 0.000 1.100 197 L CA 1.614 56.478 54.840 0.041 0.000 0.765 197 L CB -0.168 41.901 42.059 0.016 0.000 0.904 197 L HN 0.369 nan 8.230 nan 0.000 0.437 198 D N -0.714 119.707 120.400 0.034 0.000 2.309 198 D HA -0.136 4.504 4.640 -0.001 0.000 0.212 198 D C 1.922 178.249 176.300 0.045 0.000 0.968 198 D CA 0.774 54.791 54.000 0.028 0.000 0.882 198 D CB -0.013 40.806 40.800 0.032 0.000 0.918 198 D HN 0.414 nan 8.370 nan 0.000 0.503 199 R N 0.144 120.692 120.500 0.081 0.000 2.317 199 R HA 0.124 4.463 4.340 -0.001 0.000 0.208 199 R C 0.302 176.668 176.300 0.110 0.000 0.914 199 R CA -0.117 56.058 56.100 0.125 0.000 1.060 199 R CB 0.667 31.074 30.300 0.178 0.000 1.015 199 R HN -0.014 nan 8.270 nan 0.000 0.498 200 V N 2.400 122.311 119.914 -0.006 0.000 2.540 200 V HA -0.035 4.085 4.120 -0.001 0.000 0.297 200 V C 0.506 176.545 176.094 -0.093 0.000 1.024 200 V CA 0.292 62.497 62.300 -0.159 0.000 1.105 200 V CB 1.298 32.930 31.823 -0.318 0.000 0.938 200 V HN -0.076 nan 8.190 nan 0.000 0.482 201 V N 4.629 124.485 119.914 -0.097 0.000 2.385 201 V HA 0.150 4.270 4.120 -0.001 0.000 0.269 201 V C 0.414 176.444 176.094 -0.107 0.000 1.043 201 V CA -0.326 61.933 62.300 -0.070 0.000 0.906 201 V CB 1.366 33.141 31.823 -0.080 0.000 0.995 201 V HN 0.940 nan 8.190 nan 0.000 0.467 202 D N 4.042 124.382 120.400 -0.100 0.000 2.631 202 D HA 0.179 4.818 4.640 -0.001 0.000 0.227 202 D C 0.329 176.557 176.300 -0.121 0.000 1.146 202 D CA -0.321 53.585 54.000 -0.157 0.000 1.009 202 D CB -0.230 40.509 40.800 -0.102 0.000 1.057 202 D HN 0.802 nan 8.370 nan 0.000 0.509 203 H N -0.335 118.703 119.070 -0.054 0.000 2.495 203 H HA 0.633 5.189 4.556 -0.001 0.000 0.350 203 H C -2.321 172.977 175.328 -0.050 0.000 1.202 203 H CA -2.146 53.872 56.048 -0.049 0.000 1.322 203 H CB -0.366 29.365 29.762 -0.051 0.000 1.544 203 H HN -0.003 nan 8.280 nan 0.000 0.565 204 P HA 0.121 nan 4.420 nan 0.000 0.272 204 P C -2.529 174.863 177.300 0.153 0.000 1.223 204 P CA -1.382 61.757 63.100 0.066 0.000 0.784 204 P CB -0.035 31.676 31.700 0.019 0.000 0.923 205 P HA 0.022 nan 4.420 nan 0.000 0.266 205 P C -0.301 176.973 177.300 -0.043 0.000 1.195 205 P CA 0.125 63.240 63.100 0.025 0.000 0.768 205 P CB 0.304 31.975 31.700 -0.048 0.000 0.838 206 A N 3.419 126.194 122.820 -0.076 0.000 2.477 206 A HA 0.462 4.781 4.320 -0.001 0.000 0.246 206 A C 0.779 178.099 177.584 -0.440 0.000 1.078 206 A CA 0.208 52.059 52.037 -0.310 0.000 0.770 206 A CB -0.483 18.334 19.000 -0.305 0.000 1.011 206 A HN 0.656 nan 8.150 nan 0.000 0.494 207 T N -0.625 113.558 114.554 -0.618 0.000 2.908 207 T HA 0.814 5.163 4.350 -0.001 0.000 0.290 207 T C -0.644 173.575 174.700 -0.800 0.000 1.034 207 T CA -0.536 61.261 62.100 -0.505 0.000 1.010 207 T CB 1.054 69.764 68.868 -0.263 0.000 1.068 207 T HN 0.399 nan 8.240 nan 0.000 0.481 208 F N 0.500 120.369 119.950 -0.136 0.000 2.613 208 F HA 0.614 5.141 4.527 -0.001 0.000 0.310 208 F C -2.171 173.500 175.800 -0.215 0.000 1.085 208 F CA -1.951 55.939 58.000 -0.183 0.000 0.945 208 F CB 1.488 40.375 39.000 -0.189 0.000 1.298 208 F HN 0.506 nan 8.300 nan 0.000 0.455 209 P HA 0.219 nan 4.420 nan 0.000 0.274 209 P C -2.442 174.707 177.300 -0.252 0.000 1.256 209 P CA -1.418 61.523 63.100 -0.265 0.000 0.795 209 P CB -0.041 31.280 31.700 -0.633 0.000 1.038 210 P HA 0.095 nan 4.420 nan 0.000 0.254 210 P C -0.952 176.414 177.300 0.109 0.000 1.631 210 P CA 0.229 63.336 63.100 0.011 0.000 0.861 210 P CB -0.828 30.917 31.700 0.074 0.000 1.663 211 Y N -3.116 117.190 120.300 0.010 0.000 2.670 211 Y HA 0.706 5.255 4.550 -0.001 0.000 0.334 211 Y C -1.145 174.732 175.900 -0.037 0.000 1.185 211 Y CA -1.519 56.581 58.100 0.001 0.000 1.053 211 Y CB 0.585 39.051 38.460 0.009 0.000 1.298 211 Y HN -0.304 nan 8.280 nan 0.000 0.459 212 D N 0.853 121.362 120.400 0.181 0.000 2.457 212 D HA 0.596 5.235 4.640 -0.001 0.000 0.240 212 D C -1.325 174.974 176.300 -0.001 0.000 1.041 212 D CA -0.450 53.529 54.000 -0.035 0.000 0.861 212 D CB 3.173 43.953 40.800 -0.032 0.000 1.394 212 D HN 0.440 nan 8.370 nan 0.000 0.473 213 V N 2.146 121.902 119.914 -0.264 0.000 2.604 213 V HA 0.515 4.635 4.120 -0.001 0.000 0.305 213 V C -0.896 174.872 176.094 -0.543 0.000 1.043 213 V CA -0.648 61.538 62.300 -0.190 0.000 0.888 213 V CB 1.403 33.206 31.823 -0.034 0.000 0.995 213 V HN 0.381 nan 8.190 nan 0.000 0.429 214 F N 3.129 123.103 119.950 0.039 0.000 2.556 214 F HA 0.697 5.224 4.527 -0.001 0.000 0.314 214 F C -1.846 173.964 175.800 0.016 0.000 1.106 214 F CA -2.031 55.983 58.000 0.024 0.000 0.911 214 F CB 1.180 40.200 39.000 0.034 0.000 1.190 214 F HN 0.356 nan 8.300 nan 0.000 0.448 215 P HA 0.158 nan 4.420 nan 0.000 0.269 215 P C -0.653 176.655 177.300 0.012 0.000 1.215 215 P CA -0.444 62.743 63.100 0.145 0.000 0.780 215 P CB 0.777 32.520 31.700 0.072 0.000 0.898 216 V N 2.010 121.917 119.914 -0.012 0.000 2.599 216 V HA -0.006 4.113 4.120 -0.001 0.000 0.300 216 V C -0.017 175.941 176.094 -0.227 0.000 1.034 216 V CA 0.079 62.278 62.300 -0.169 0.000 1.115 216 V CB 0.227 31.990 31.823 -0.100 0.000 0.934 216 V HN 0.556 nan 8.190 nan 0.000 0.485 217 D N 8.264 128.534 120.400 -0.218 0.000 2.359 217 D HA 0.408 5.047 4.640 -0.001 0.000 0.230 217 D C -1.656 174.499 176.300 -0.241 0.000 1.118 217 D CA -2.259 51.624 54.000 -0.194 0.000 0.844 217 D CB 1.958 42.695 40.800 -0.105 0.000 1.059 217 D HN 0.369 nan 8.370 nan 0.000 0.493 218 P HA -0.078 nan 4.420 nan 0.000 0.219 218 P C 0.946 178.209 177.300 -0.062 0.000 1.146 218 P CA 0.828 63.746 63.100 -0.303 0.000 0.808 218 P CB 0.174 31.711 31.700 -0.273 0.000 0.779 219 A N 0.046 122.829 122.820 -0.061 0.000 2.121 219 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 219 A C 1.996 179.575 177.584 -0.009 0.000 1.154 219 A CA 0.931 52.953 52.037 -0.025 0.000 0.679 219 A CB -0.867 18.114 19.000 -0.031 0.000 0.795 219 A HN 0.159 nan 8.150 nan 0.000 0.458 220 R N -0.556 119.950 120.500 0.011 0.000 2.310 220 R HA 0.094 4.433 4.340 -0.001 0.000 0.202 220 R C -0.427 175.953 176.300 0.133 0.000 0.933 220 R CA 0.326 56.458 56.100 0.054 0.000 1.054 220 R CB 0.034 30.389 30.300 0.092 0.000 0.985 220 R HN 0.262 nan 8.270 nan 0.000 0.489 221 T N 2.280 116.917 114.554 0.137 0.000 2.823 221 T HA 0.315 4.664 4.350 -0.001 0.000 0.279 221 T C -2.550 172.196 174.700 0.075 0.000 0.998 221 T CA -1.738 60.478 62.100 0.193 0.000 0.994 221 T CB 2.206 71.296 68.868 0.370 0.000 0.960 221 T HN -0.166 nan 8.240 nan 0.000 0.448 222 P HA 0.157 nan 4.420 nan 0.000 0.265 222 P C 0.620 177.913 177.300 -0.013 0.000 1.193 222 P CA -0.094 62.887 63.100 -0.198 0.000 0.765 222 P CB 0.381 31.689 31.700 -0.653 0.000 0.823 223 A N 6.562 129.387 122.820 0.009 0.000 1.915 223 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 223 A C -0.357 177.362 177.584 0.225 0.000 1.198 223 A CA 2.025 54.135 52.037 0.122 0.000 0.647 223 A CB -2.534 16.515 19.000 0.081 0.000 0.825 223 A HN 0.515 nan 8.150 nan 0.000 0.456 224 P HA 0.105 nan 4.420 nan 0.000 0.226 224 P C 1.071 178.453 177.300 0.136 0.000 1.153 224 P CA 1.585 64.694 63.100 0.015 0.000 0.777 224 P CB -0.079 31.463 31.700 -0.263 0.000 0.794 225 G N -1.860 106.993 108.800 0.089 0.000 2.213 225 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.226 225 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.226 225 G C 0.417 175.287 174.900 -0.050 0.000 0.992 225 G CA 0.230 45.205 45.100 -0.208 0.000 0.632 225 G HN 0.515 nan 8.290 nan 0.000 0.511 226 T N -0.260 114.339 114.554 0.075 0.000 2.913 226 T HA 0.659 5.008 4.350 -0.001 0.000 0.297 226 T C 1.482 176.316 174.700 0.223 0.000 1.029 226 T CA -0.115 62.085 62.100 0.166 0.000 1.104 226 T CB 1.793 70.813 68.868 0.254 0.000 0.964 226 T HN 0.238 nan 8.240 nan 0.000 0.532 227 L N 1.010 122.365 121.223 0.221 0.000 2.554 227 L HA 0.235 4.574 4.340 -0.001 0.000 0.225 227 L C 1.011 178.020 176.870 0.232 0.000 1.104 227 L CA -0.095 54.862 54.840 0.194 0.000 0.866 227 L CB -0.065 42.087 42.059 0.155 0.000 1.047 227 L HN 0.962 nan 8.230 nan 0.000 0.468 228 S N -2.559 113.270 115.700 0.215 0.000 2.565 228 S HA 0.304 4.774 4.470 -0.001 0.000 0.269 228 S C -0.621 173.903 174.600 -0.128 0.000 1.153 228 S CA -0.705 57.533 58.200 0.063 0.000 0.835 228 S CB 1.852 65.070 63.200 0.031 0.000 1.122 228 S HN -0.069 nan 8.310 nan 0.000 0.462 229 S N 0.354 115.866 115.700 -0.314 0.000 2.549 229 S HA 0.533 5.002 4.470 -0.001 0.000 0.279 229 S C 0.924 175.432 174.600 -0.152 0.000 1.321 229 S CA -0.066 57.939 58.200 -0.326 0.000 1.054 229 S CB 0.429 63.429 63.200 -0.333 0.000 0.899 229 S HN 1.486 nan 8.310 nan 0.000 0.497 230 A N 4.772 127.479 122.820 -0.188 0.000 2.415 230 A HA 0.232 4.552 4.320 -0.001 0.000 0.248 230 A C 1.807 179.307 177.584 -0.141 0.000 1.299 230 A CA -0.109 51.848 52.037 -0.132 0.000 0.899 230 A CB -0.307 18.587 19.000 -0.177 0.000 0.997 230 A HN 0.942 nan 8.150 nan 0.000 0.506 231 K N 0.617 120.931 120.400 -0.144 0.000 2.074 231 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 231 K C 1.580 178.139 176.600 -0.068 0.000 1.048 231 K CA 1.995 58.217 56.287 -0.109 0.000 0.926 231 K CB -0.188 32.254 32.500 -0.098 0.000 0.713 231 K HN 0.560 nan 8.250 nan 0.000 0.444 232 T N -1.768 112.754 114.554 -0.054 0.000 3.219 232 T HA 0.344 4.694 4.350 -0.001 0.000 0.249 232 T C 0.453 175.131 174.700 -0.036 0.000 1.099 232 T CA -0.043 62.033 62.100 -0.039 0.000 0.988 232 T CB 0.143 68.990 68.868 -0.034 0.000 0.999 232 T HN 0.253 nan 8.240 nan 0.000 0.550 233 A N 1.757 124.559 122.820 -0.031 0.000 2.425 233 A HA 0.605 4.924 4.320 -0.001 0.000 0.242 233 A C 0.650 178.224 177.584 -0.017 0.000 1.077 233 A CA -0.151 51.877 52.037 -0.016 0.000 0.781 233 A CB 0.105 19.110 19.000 0.008 0.000 1.020 233 A HN 1.017 nan 8.150 nan 0.000 0.494 234 S N 0.490 116.179 115.700 -0.017 0.000 2.565 234 S HA 0.469 4.938 4.470 -0.001 0.000 0.269 234 S C 0.568 175.155 174.600 -0.022 0.000 1.153 234 S CA -0.236 57.953 58.200 -0.018 0.000 0.835 234 S CB 1.253 64.440 63.200 -0.021 0.000 1.122 234 S HN 0.920 nan 8.310 nan 0.000 0.462 235 R N 0.827 121.314 120.500 -0.021 0.000 2.081 235 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 235 R C 1.860 178.140 176.300 -0.033 0.000 1.131 235 R CA 2.001 58.084 56.100 -0.029 0.000 0.960 235 R CB -0.576 29.708 30.300 -0.027 0.000 0.856 235 R HN 0.896 nan 8.270 nan 0.000 0.436 236 E N 0.588 120.772 120.200 -0.027 0.000 2.058 236 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 236 E C 1.802 178.386 176.600 -0.026 0.000 0.997 236 E CA 1.576 57.961 56.400 -0.024 0.000 0.801 236 E CB 0.139 29.828 29.700 -0.019 0.000 0.746 236 E HN 0.318 nan 8.360 nan 0.000 0.450 237 K N -0.532 119.850 120.400 -0.029 0.000 2.097 237 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 237 K C 2.117 178.691 176.600 -0.043 0.000 1.049 237 K CA 1.052 57.320 56.287 -0.033 0.000 0.933 237 K CB -0.231 32.244 32.500 -0.042 0.000 0.717 237 K HN 0.233 nan 8.250 nan 0.000 0.442 238 G N 1.235 110.002 108.800 -0.055 0.000 2.402 238 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 238 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 238 G C 1.173 176.032 174.900 -0.069 0.000 1.162 238 G CA 0.623 45.675 45.100 -0.080 0.000 0.777 238 G HN 0.306 nan 8.290 nan 0.000 0.539 239 E N -0.414 119.755 120.200 -0.050 0.000 2.106 239 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 239 E C 2.330 178.916 176.600 -0.023 0.000 0.984 239 E CA 0.540 56.916 56.400 -0.041 0.000 0.806 239 E CB -0.114 29.564 29.700 -0.036 0.000 0.750 239 E HN 0.353 nan 8.360 nan 0.000 0.458 240 L N 0.992 122.208 121.223 -0.013 0.000 2.027 240 L HA -0.138 4.201 4.340 -0.001 0.000 0.206 240 L C 1.994 178.883 176.870 0.031 0.000 1.074 240 L CA 1.568 56.415 54.840 0.011 0.000 0.745 240 L CB -0.291 41.778 42.059 0.016 0.000 0.898 240 L HN 0.094 nan 8.230 nan 0.000 0.433 241 I N -0.950 119.632 120.570 0.020 0.000 2.163 241 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 241 I C 2.392 178.540 176.117 0.052 0.000 1.085 241 I CA 1.305 62.637 61.300 0.052 0.000 1.347 241 I CB -0.438 37.511 38.000 -0.087 0.000 1.044 241 I HN 0.352 nan 8.210 nan 0.000 0.408 242 L N 1.044 122.263 121.223 -0.007 0.000 2.012 242 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 242 L C 2.447 179.317 176.870 0.001 0.000 1.073 242 L CA 2.077 56.908 54.840 -0.016 0.000 0.748 242 L CB -0.686 41.342 42.059 -0.052 0.000 0.891 242 L HN 0.199 nan 8.230 nan 0.000 0.431 243 E N -0.848 119.355 120.200 0.005 0.000 2.077 243 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 243 E C 2.068 178.688 176.600 0.032 0.000 0.989 243 E CA 1.757 58.162 56.400 0.009 0.000 0.800 243 E CB -0.425 29.279 29.700 0.008 0.000 0.746 243 E HN 0.335 nan 8.360 nan 0.000 0.452 244 V N -0.117 119.836 119.914 0.065 0.000 2.332 244 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 244 V C 2.546 178.709 176.094 0.114 0.000 1.055 244 V CA 1.833 64.196 62.300 0.104 0.000 1.038 244 V CB -0.561 31.349 31.823 0.144 0.000 0.651 244 V HN 0.484 nan 8.190 nan 0.000 0.450 245 C N -0.785 118.585 119.300 0.117 0.000 2.453 245 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 245 C C 2.750 177.689 174.990 -0.085 0.000 1.262 245 C CA 0.863 59.925 59.018 0.073 0.000 1.718 245 C CB -0.773 27.068 27.740 0.170 0.000 2.031 245 C HN 0.438 nan 8.230 nan 0.000 0.480 246 V N 0.607 120.488 119.914 -0.055 0.000 2.343 246 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 246 V C 2.515 178.561 176.094 -0.080 0.000 1.051 246 V CA 2.255 64.502 62.300 -0.088 0.000 1.036 246 V CB -0.843 30.943 31.823 -0.061 0.000 0.654 246 V HN 0.514 nan 8.190 nan 0.000 0.451 247 Q N 0.879 120.660 119.800 -0.031 0.000 2.050 247 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 247 Q C 2.193 178.193 176.000 -0.000 0.000 0.980 247 Q CA 2.287 58.086 55.803 -0.008 0.000 0.840 247 Q CB -0.997 27.754 28.738 0.022 0.000 0.898 247 Q HN 0.549 nan 8.270 nan 0.000 0.424 248 G N 0.172 108.987 108.800 0.025 0.000 2.418 248 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 248 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 248 G C 1.448 176.336 174.900 -0.020 0.000 1.158 248 G CA 0.940 46.126 45.100 0.142 0.000 0.771 248 G HN 0.411 nan 8.290 nan 0.000 0.545 249 I N 1.259 121.539 120.570 -0.484 0.000 2.286 249 I HA -0.078 4.092 4.170 -0.001 0.000 0.245 249 I C 3.273 179.272 176.117 -0.196 0.000 1.104 249 I CA 0.790 61.703 61.300 -0.646 0.000 1.397 249 I CB -0.173 37.367 38.000 -0.768 0.000 1.072 249 I HN 0.228 nan 8.210 nan 0.000 0.417 250 A N 0.763 123.506 122.820 -0.128 0.000 1.883 250 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 250 A C 1.964 179.542 177.584 -0.009 0.000 1.186 250 A CA 2.257 54.262 52.037 -0.053 0.000 0.624 250 A CB -0.664 18.309 19.000 -0.045 0.000 0.822 250 A HN 0.338 nan 8.150 nan 0.000 0.444 251 D N -0.004 120.402 120.400 0.011 0.000 2.097 251 D HA -0.067 4.573 4.640 -0.001 0.000 0.195 251 D C 2.286 178.617 176.300 0.050 0.000 0.989 251 D CA 1.642 55.664 54.000 0.036 0.000 0.827 251 D CB -0.592 40.242 40.800 0.056 0.000 0.966 251 D HN 0.418 nan 8.370 nan 0.000 0.456 252 A N 1.078 123.958 122.820 0.099 0.000 1.908 252 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 252 A C 2.127 179.728 177.584 0.028 0.000 1.181 252 A CA 1.159 53.264 52.037 0.113 0.000 0.627 252 A CB -0.541 18.646 19.000 0.312 0.000 0.818 252 A HN 0.135 nan 8.150 nan 0.000 0.445 253 I N -0.431 120.158 120.570 0.033 0.000 2.315 253 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 253 I C 2.471 178.621 176.117 0.055 0.000 1.117 253 I CA 1.247 62.577 61.300 0.049 0.000 1.404 253 I CB -1.426 36.640 38.000 0.111 0.000 1.071 253 I HN 0.317 nan 8.210 nan 0.000 0.419 254 R N 0.507 121.031 120.500 0.040 0.000 2.105 254 R HA -0.204 4.136 4.340 -0.001 0.000 0.239 254 R C 2.208 178.515 176.300 0.012 0.000 1.135 254 R CA 1.505 57.627 56.100 0.036 0.000 0.967 254 R CB -0.255 30.058 30.300 0.021 0.000 0.861 254 R HN 0.458 nan 8.270 nan 0.000 0.442 255 E N 0.477 120.669 120.200 -0.014 0.000 2.047 255 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 255 E C 1.478 178.023 176.600 -0.092 0.000 0.987 255 E CA 1.030 57.407 56.400 -0.038 0.000 0.799 255 E CB 0.262 29.943 29.700 -0.032 0.000 0.752 255 E HN 0.216 nan 8.360 nan 0.000 0.449 256 E N -0.486 119.602 120.200 -0.188 0.000 2.170 256 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 256 E C -0.020 176.301 176.600 -0.464 0.000 0.981 256 E CA 0.544 56.703 56.400 -0.402 0.000 0.830 256 E CB 0.227 29.532 29.700 -0.658 0.000 0.775 256 E HN 0.211 nan 8.360 nan 0.000 0.470 257 F N 1.755 121.693 119.950 -0.020 0.000 2.523 257 F HA 0.299 4.826 4.527 -0.001 0.000 0.322 257 F C -2.171 173.610 175.800 -0.031 0.000 1.361 257 F CA -3.368 54.611 58.000 -0.034 0.000 1.151 257 F CB 0.744 39.718 39.000 -0.044 0.000 1.391 257 F HN -0.212 nan 8.300 nan 0.000 0.566 258 P HA 0.216 nan 4.420 nan 0.000 0.271 258 P C -2.115 175.215 177.300 0.050 0.000 1.218 258 P CA -0.881 62.255 63.100 0.062 0.000 0.780 258 P CB 0.347 32.065 31.700 0.031 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.010 0.000 0.800 259 P CB 0.000 31.702 31.700 0.003 0.000 0.726