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 2iu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSTYSLEQ LADFLKVEFQ GNGATLLSGV EEIEEAKTAH ITFLDNEKYA DATA SEQUENCE KHLKSSEAGA IIISRTQFQK YRDLNKNFLI TSESPSLVFQ KCLELFITPV DATA SEQUENCE DSGFPGIHPT AVIHPTAIIE DHVCIEPYAV VCQHAHVGSA CHIGSGSVIG DATA SEQUENCE AYSTVGEHSY IHPRVVIRER VSIGKRVIIQ PGAVIGSCGF GYVTSAFGQH DATA SEQUENCE KHLKHLGKVI IEDDVEIGAN TTIDRGRFKH SVVREGSKID NLVQIAHQVE DATA SEQUENCE VGQHSMIVAQ AGIAGSTKIG NHVIIGGQAG ITGHICIADH VIMMAQTGVT DATA SEQUENCE KSITSPGIYG GAPARPYQEI HRQVAKVRNL PRLEERIAAL EKLVQK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 S N 0.298 116.008 115.700 0.017 0.000 2.646 2 S HA 0.303 4.773 4.470 -0.000 0.000 0.276 2 S C 0.379 175.023 174.600 0.074 0.000 1.222 2 S CA -0.184 58.044 58.200 0.046 0.000 1.014 2 S CB 1.765 64.984 63.200 0.031 0.000 0.991 2 S HN 0.833 nan 8.310 nan 0.000 0.533 3 Q N 1.136 121.019 119.800 0.138 0.000 2.083 3 Q HA 0.110 4.450 4.340 -0.000 0.000 0.198 3 Q C -0.262 175.779 176.000 0.067 0.000 0.969 3 Q CA 0.751 56.617 55.803 0.104 0.000 0.838 3 Q CB 0.161 28.974 28.738 0.125 0.000 0.900 3 Q HN 0.650 nan 8.270 nan 0.000 0.436 4 S N -1.166 114.622 115.700 0.146 0.000 2.579 4 S HA 0.467 4.936 4.470 -0.000 0.000 0.272 4 S C -1.327 173.309 174.600 0.061 0.000 1.141 4 S CA -0.775 57.423 58.200 -0.004 0.000 0.843 4 S CB 2.371 65.496 63.200 -0.124 0.000 1.122 4 S HN 0.068 nan 8.310 nan 0.000 0.468 5 T N 2.150 116.589 114.554 -0.192 0.000 2.861 5 T HA 0.676 5.026 4.350 -0.000 0.000 0.287 5 T C -1.660 172.802 174.700 -0.398 0.000 1.003 5 T CA -0.329 61.698 62.100 -0.122 0.000 0.977 5 T CB 0.672 69.489 68.868 -0.086 0.000 0.996 5 T HN 0.452 nan 8.240 nan 0.000 0.448 6 Y N 0.763 121.068 120.300 0.009 0.000 2.536 6 Y HA 0.561 5.111 4.550 0.000 0.000 0.347 6 Y C 0.720 176.594 175.900 -0.043 0.000 1.000 6 Y CA -1.079 56.996 58.100 -0.043 0.000 1.051 6 Y CB 1.809 40.232 38.460 -0.062 0.000 1.259 6 Y HN 0.710 nan 8.280 nan 0.000 0.468 7 S N 1.535 117.287 115.700 0.086 0.000 2.610 7 S HA 0.205 4.675 4.470 -0.000 0.000 0.273 7 S C 0.817 175.396 174.600 -0.036 0.000 1.274 7 S CA -0.711 57.491 58.200 0.003 0.000 1.023 7 S CB 1.163 64.336 63.200 -0.045 0.000 0.962 7 S HN 0.773 nan 8.310 nan 0.000 0.523 8 L N 1.396 122.551 121.223 -0.114 0.000 1.997 8 L HA -0.139 4.201 4.340 -0.000 0.000 0.216 8 L C 2.556 179.190 176.870 -0.393 0.000 1.074 8 L CA 2.406 57.120 54.840 -0.210 0.000 0.763 8 L CB -0.988 40.926 42.059 -0.243 0.000 0.890 8 L HN 1.026 nan 8.230 nan 0.000 0.434 9 E N -1.222 118.639 120.200 -0.565 0.000 2.072 9 E HA -0.299 4.051 4.350 -0.000 0.000 0.191 9 E C 2.182 178.664 176.600 -0.198 0.000 0.985 9 E CA 1.258 57.278 56.400 -0.634 0.000 0.801 9 E CB -0.189 29.198 29.700 -0.521 0.000 0.750 9 E HN 0.720 nan 8.360 nan 0.000 0.452 10 Q N 0.436 120.182 119.800 -0.089 0.000 2.096 10 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 10 Q C 2.317 178.361 176.000 0.073 0.000 0.982 10 Q CA 1.548 57.369 55.803 0.029 0.000 0.850 10 Q CB -0.129 28.650 28.738 0.069 0.000 0.901 10 Q HN 0.313 nan 8.270 nan 0.000 0.422 11 L N 0.534 121.769 121.223 0.019 0.000 2.072 11 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 11 L C 2.290 179.190 176.870 0.050 0.000 1.079 11 L CA 2.031 56.851 54.840 -0.033 0.000 0.752 11 L CB -0.839 41.141 42.059 -0.133 0.000 0.906 11 L HN 0.267 nan 8.230 nan 0.000 0.436 12 A N -0.545 122.284 122.820 0.015 0.000 1.908 12 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 12 A C 1.986 179.631 177.584 0.103 0.000 1.181 12 A CA 2.103 54.189 52.037 0.081 0.000 0.627 12 A CB -0.936 18.151 19.000 0.145 0.000 0.818 12 A HN 0.533 nan 8.150 nan 0.000 0.445 13 D N -1.246 119.213 120.400 0.098 0.000 2.117 13 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 13 D C 1.602 177.958 176.300 0.093 0.000 0.987 13 D CA 1.308 55.365 54.000 0.095 0.000 0.829 13 D CB -0.476 40.378 40.800 0.092 0.000 0.961 13 D HN 0.511 nan 8.370 nan 0.000 0.460 14 F N 0.707 120.642 119.950 -0.024 0.000 2.171 14 F HA -0.143 4.384 4.527 0.000 0.000 0.300 14 F C 1.708 177.474 175.800 -0.058 0.000 1.090 14 F CA 0.879 58.853 58.000 -0.044 0.000 1.293 14 F CB 0.064 39.019 39.000 -0.076 0.000 1.013 14 F HN -0.112 nan 8.300 nan 0.000 0.486 15 L N 1.010 122.261 121.223 0.048 0.000 2.554 15 L HA 0.026 4.366 4.340 -0.000 0.000 0.226 15 L C 0.658 177.481 176.870 -0.078 0.000 1.137 15 L CA 0.585 55.402 54.840 -0.038 0.000 0.863 15 L CB -1.151 40.948 42.059 0.066 0.000 0.985 15 L HN 0.081 nan 8.230 nan 0.000 0.451 16 K N -0.364 120.000 120.400 -0.060 0.000 3.278 16 K HA -0.171 4.149 4.320 -0.000 0.000 0.270 16 K C -0.365 176.231 176.600 -0.006 0.000 0.955 16 K CA 0.254 56.519 56.287 -0.036 0.000 0.723 16 K CB -2.246 30.212 32.500 -0.070 0.000 1.382 16 K HN 0.113 nan 8.250 nan 0.000 0.461 17 V N -0.020 119.911 119.914 0.029 0.000 2.962 17 V HA 0.254 4.374 4.120 -0.000 0.000 0.313 17 V C 0.176 176.315 176.094 0.075 0.000 1.099 17 V CA -0.928 61.396 62.300 0.040 0.000 0.971 17 V CB 2.454 34.306 31.823 0.048 0.000 1.028 17 V HN 0.405 nan 8.190 nan 0.000 0.430 18 E N 2.479 122.705 120.200 0.043 0.000 2.349 18 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 18 E C -1.486 175.171 176.600 0.095 0.000 1.064 18 E CA -0.391 56.026 56.400 0.029 0.000 0.886 18 E CB 1.313 30.972 29.700 -0.068 0.000 1.036 18 E HN 0.502 nan 8.360 nan 0.000 0.413 19 F N 0.749 120.676 119.950 -0.039 0.000 2.588 19 F HA 0.522 5.049 4.527 -0.000 0.000 0.314 19 F C -1.161 174.626 175.800 -0.022 0.000 1.069 19 F CA -0.959 57.025 58.000 -0.025 0.000 0.931 19 F CB 1.493 40.501 39.000 0.013 0.000 1.260 19 F HN 0.174 nan 8.300 nan 0.000 0.465 20 Q N 2.248 122.066 119.800 0.030 0.000 2.356 20 Q HA 0.685 5.025 4.340 -0.000 0.000 0.270 20 Q C -0.005 176.149 176.000 0.258 0.000 1.058 20 Q CA -0.286 55.535 55.803 0.030 0.000 0.802 20 Q CB 1.988 30.803 28.738 0.128 0.000 1.303 20 Q HN 1.292 nan 8.270 nan 0.000 0.444 21 G N 2.526 111.465 108.800 0.232 0.000 2.250 21 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.196 21 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.196 21 G C -1.045 174.010 174.900 0.258 0.000 1.308 21 G CA -0.760 44.465 45.100 0.209 0.000 1.207 21 G HN 0.483 nan 8.290 nan 0.000 0.505 22 N N 1.773 120.580 118.700 0.178 0.000 2.439 22 N HA 0.424 5.164 4.740 -0.000 0.000 0.249 22 N C 1.438 176.991 175.510 0.072 0.000 1.003 22 N CA 0.759 53.889 53.050 0.134 0.000 0.942 22 N CB 1.089 39.613 38.487 0.061 0.000 1.115 22 N HN 1.024 nan 8.380 nan 0.000 0.505 23 G N 2.355 111.207 108.800 0.086 0.000 2.509 23 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 23 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 23 G C 1.035 175.832 174.900 -0.171 0.000 1.124 23 G CA 0.778 45.735 45.100 -0.239 0.000 0.776 23 G HN 0.646 nan 8.290 nan 0.000 0.547 24 A N -0.097 122.689 122.820 -0.057 0.000 2.275 24 A HA 0.367 4.687 4.320 -0.000 0.000 0.212 24 A C 1.222 178.784 177.584 -0.038 0.000 1.201 24 A CA 0.219 52.231 52.037 -0.041 0.000 0.843 24 A CB -0.126 18.868 19.000 -0.011 0.000 0.873 24 A HN 0.164 nan 8.150 nan 0.000 0.492 25 T N 1.604 116.133 114.554 -0.041 0.000 2.867 25 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 25 T C 0.020 174.704 174.700 -0.027 0.000 0.989 25 T CA 0.492 62.573 62.100 -0.031 0.000 1.159 25 T CB 0.209 69.061 68.868 -0.027 0.000 0.928 25 T HN 0.244 nan 8.240 nan 0.000 0.538 26 L N 4.452 125.663 121.223 -0.020 0.000 2.292 26 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 26 L C -0.192 176.681 176.870 0.005 0.000 1.065 26 L CA -0.588 54.248 54.840 -0.007 0.000 0.806 26 L CB 0.625 42.672 42.059 -0.020 0.000 1.175 26 L HN 0.417 nan 8.230 nan 0.000 0.431 27 L N 3.034 124.294 121.223 0.062 0.000 2.362 27 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 27 L C 0.367 177.341 176.870 0.173 0.000 0.998 27 L CA -0.104 54.793 54.840 0.095 0.000 0.820 27 L CB 1.949 44.093 42.059 0.142 0.000 1.270 27 L HN 0.692 nan 8.230 nan 0.000 0.415 28 S N -0.089 115.623 115.700 0.020 0.000 3.009 28 S HA 0.659 5.129 4.470 -0.000 0.000 0.254 28 S C 0.050 174.334 174.600 -0.527 0.000 1.004 28 S CA 0.041 58.234 58.200 -0.012 0.000 1.119 28 S CB 0.826 64.014 63.200 -0.019 0.000 1.075 28 S HN 0.926 nan 8.310 nan 0.000 0.618 29 G N 0.694 108.928 108.800 -0.944 0.000 2.322 29 G HA2 0.481 4.441 3.960 -0.000 0.000 0.295 29 G HA3 0.481 4.441 3.960 -0.000 0.000 0.295 29 G C -1.397 173.157 174.900 -0.575 0.000 1.369 29 G CA -0.010 44.367 45.100 -1.206 0.000 0.821 29 G HN 1.142 nan 8.290 nan 0.000 0.536 30 V N -2.608 117.078 119.914 -0.379 0.000 2.864 30 V HA 1.002 5.122 4.120 -0.000 0.000 0.314 30 V C -0.613 175.400 176.094 -0.136 0.000 1.073 30 V CA -0.931 61.309 62.300 -0.099 0.000 0.956 30 V CB 1.839 33.574 31.823 -0.146 0.000 1.023 30 V HN 1.147 nan 8.190 nan 0.000 0.435 31 E N 0.530 120.737 120.200 0.013 0.000 2.390 31 E HA 0.415 4.765 4.350 -0.000 0.000 0.280 31 E C -1.121 175.488 176.600 0.014 0.000 0.992 31 E CA -0.502 55.828 56.400 -0.117 0.000 0.790 31 E CB 1.966 31.373 29.700 -0.489 0.000 1.248 31 E HN 0.818 nan 8.360 nan 0.000 0.447 32 E N 2.383 122.554 120.200 -0.048 0.000 2.418 32 E HA 0.045 4.395 4.350 -0.000 0.000 0.261 32 E C 1.053 177.562 176.600 -0.151 0.000 1.070 32 E CA 0.137 56.450 56.400 -0.144 0.000 0.931 32 E CB 0.626 30.253 29.700 -0.122 0.000 0.954 32 E HN 0.726 nan 8.360 nan 0.000 0.439 33 I N 1.821 122.237 120.570 -0.256 0.000 2.264 33 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 33 I C 2.007 178.101 176.117 -0.038 0.000 1.111 33 I CA 1.460 62.653 61.300 -0.178 0.000 1.382 33 I CB 0.100 37.918 38.000 -0.303 0.000 1.060 33 I HN 0.470 nan 8.210 nan 0.000 0.418 34 E N 0.295 120.479 120.200 -0.027 0.000 2.482 34 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 34 E C 0.925 177.561 176.600 0.061 0.000 1.047 34 E CA 0.836 57.295 56.400 0.099 0.000 0.869 34 E CB -0.056 29.722 29.700 0.129 0.000 0.836 34 E HN 0.660 nan 8.360 nan 0.000 0.520 35 E N 0.203 120.413 120.200 0.018 0.000 2.641 35 E HA 0.285 4.635 4.350 -0.000 0.000 0.224 35 E C -0.084 176.541 176.600 0.041 0.000 0.951 35 E CA -0.021 56.390 56.400 0.019 0.000 1.102 35 E CB 1.209 30.904 29.700 -0.009 0.000 1.091 35 E HN 0.244 nan 8.360 nan 0.000 0.507 36 A N 1.762 124.611 122.820 0.048 0.000 2.425 36 A HA 0.293 4.613 4.320 -0.000 0.000 0.249 36 A C 0.100 177.800 177.584 0.193 0.000 1.084 36 A CA 0.221 52.348 52.037 0.148 0.000 0.781 36 A CB 0.416 19.479 19.000 0.104 0.000 1.019 36 A HN -0.024 nan 8.150 nan 0.000 0.490 37 K N 0.590 121.178 120.400 0.314 0.000 2.331 37 K HA 0.424 4.744 4.320 -0.000 0.000 0.238 37 K C 1.046 177.615 176.600 -0.052 0.000 1.058 37 K CA -0.491 55.834 56.287 0.064 0.000 0.871 37 K CB 1.038 33.537 32.500 -0.002 0.000 1.292 37 K HN 0.627 nan 8.250 nan 0.000 0.470 38 T N 1.095 115.600 114.554 -0.082 0.000 2.653 38 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 38 T C 1.727 176.351 174.700 -0.127 0.000 1.037 38 T CA 2.235 64.283 62.100 -0.087 0.000 1.159 38 T CB -0.332 68.489 68.868 -0.078 0.000 0.859 38 T HN 0.734 nan 8.240 nan 0.000 0.449 39 A N 0.612 123.278 122.820 -0.257 0.000 2.209 39 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 39 A C 0.661 178.103 177.584 -0.237 0.000 1.158 39 A CA 0.489 52.359 52.037 -0.279 0.000 0.742 39 A CB -0.499 18.282 19.000 -0.365 0.000 0.790 39 A HN 0.694 nan 8.150 nan 0.000 0.472 40 H N -1.372 117.670 119.070 -0.047 0.000 2.463 40 H HA 0.556 5.112 4.556 0.000 0.000 0.332 40 H C -0.651 174.680 175.328 0.006 0.000 1.127 40 H CA -0.824 55.194 56.048 -0.050 0.000 1.238 40 H CB 1.358 31.102 29.762 -0.029 0.000 1.478 40 H HN 0.223 nan 8.280 nan 0.000 0.499 41 I N 1.835 122.510 120.570 0.175 0.000 2.396 41 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 41 I C 0.634 176.952 176.117 0.335 0.000 0.999 41 I CA 0.160 61.582 61.300 0.203 0.000 1.310 41 I CB 1.482 39.589 38.000 0.178 0.000 1.404 41 I HN 0.537 nan 8.210 nan 0.000 0.496 42 T N 5.424 120.171 114.554 0.321 0.000 2.742 42 T HA 0.747 5.097 4.350 -0.000 0.000 0.282 42 T C -1.309 173.578 174.700 0.312 0.000 1.025 42 T CA -0.539 61.750 62.100 0.314 0.000 1.020 42 T CB 1.247 70.146 68.868 0.051 0.000 1.317 42 T HN 0.384 nan 8.240 nan 0.000 0.538 43 F N 0.975 120.811 119.950 -0.191 0.000 2.599 43 F HA 0.849 5.376 4.527 -0.000 0.000 0.311 43 F C -1.624 174.022 175.800 -0.256 0.000 1.076 43 F CA -1.481 56.416 58.000 -0.172 0.000 0.937 43 F CB 1.092 39.960 39.000 -0.220 0.000 1.282 43 F HN 0.445 nan 8.300 nan 0.000 0.460 44 L N 2.442 123.548 121.223 -0.194 0.000 2.282 44 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 44 L C -1.061 175.677 176.870 -0.220 0.000 1.033 44 L CA 0.124 54.750 54.840 -0.357 0.000 0.807 44 L CB 1.136 43.114 42.059 -0.135 0.000 1.209 44 L HN 0.781 nan 8.230 nan 0.000 0.423 45 D N 3.098 123.237 120.400 -0.436 0.000 2.863 45 D HA 0.211 4.851 4.640 -0.000 0.000 0.323 45 D C 0.862 177.132 176.300 -0.050 0.000 1.286 45 D CA 0.765 54.687 54.000 -0.129 0.000 0.921 45 D CB -0.111 40.668 40.800 -0.034 0.000 1.024 45 D HN 0.771 nan 8.370 nan 0.000 0.505 46 N N -0.551 118.158 118.700 0.015 0.000 2.809 46 N HA -0.299 4.441 4.740 -0.000 0.000 0.244 46 N C -0.226 175.375 175.510 0.151 0.000 1.018 46 N CA 1.559 54.665 53.050 0.094 0.000 0.917 46 N CB -0.850 37.682 38.487 0.075 0.000 1.130 46 N HN 0.412 nan 8.380 nan 0.000 0.591 47 E N 0.116 120.478 120.200 0.270 0.000 2.961 47 E HA 0.196 4.546 4.350 -0.000 0.000 0.254 47 E C -0.075 176.667 176.600 0.237 0.000 1.192 47 E CA -0.956 55.605 56.400 0.269 0.000 1.069 47 E CB 0.273 30.146 29.700 0.290 0.000 1.338 47 E HN 0.194 nan 8.360 nan 0.000 0.596 48 K N 0.671 121.083 120.400 0.021 0.000 2.795 48 K HA -0.080 4.240 4.320 -0.000 0.000 0.223 48 K C 0.219 176.798 176.600 -0.034 0.000 0.965 48 K CA 0.341 56.614 56.287 -0.023 0.000 1.092 48 K CB -0.289 32.163 32.500 -0.080 0.000 0.900 48 K HN 0.383 nan 8.250 nan 0.000 0.483 49 Y N -0.477 119.854 120.300 0.052 0.000 2.553 49 Y HA -0.049 4.501 4.550 -0.000 0.000 0.303 49 Y C 1.909 177.823 175.900 0.023 0.000 1.194 49 Y CA 0.183 58.321 58.100 0.063 0.000 1.305 49 Y CB -0.345 38.081 38.460 -0.057 0.000 1.045 49 Y HN 0.235 nan 8.280 nan 0.000 0.514 50 A N 0.970 123.875 122.820 0.142 0.000 1.881 50 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 50 A C 2.206 179.814 177.584 0.039 0.000 1.215 50 A CA 2.305 54.407 52.037 0.107 0.000 0.648 50 A CB -0.451 18.668 19.000 0.199 0.000 0.832 50 A HN 0.451 nan 8.150 nan 0.000 0.455 51 K N -2.075 118.342 120.400 0.029 0.000 2.365 51 K HA 0.005 4.325 4.320 -0.000 0.000 0.197 51 K C 1.746 178.311 176.600 -0.058 0.000 1.042 51 K CA 0.857 57.128 56.287 -0.026 0.000 0.987 51 K CB -0.143 32.317 32.500 -0.067 0.000 0.779 51 K HN 0.726 nan 8.250 nan 0.000 0.484 52 H N -0.015 119.054 119.070 -0.002 0.000 2.462 52 H HA -0.059 4.497 4.556 -0.000 0.000 0.292 52 H C 1.789 177.126 175.328 0.014 0.000 1.049 52 H CA 0.790 56.856 56.048 0.030 0.000 1.334 52 H CB 0.342 30.184 29.762 0.134 0.000 1.404 52 H HN 0.013 nan 8.280 nan 0.000 0.544 53 L N 0.629 121.905 121.223 0.089 0.000 2.102 53 L HA -0.031 4.309 4.340 -0.000 0.000 0.202 53 L C 2.173 179.034 176.870 -0.015 0.000 1.076 53 L CA 1.568 56.399 54.840 -0.016 0.000 0.761 53 L CB -0.296 41.649 42.059 -0.191 0.000 0.921 53 L HN -0.011 nan 8.230 nan 0.000 0.444 54 K N -0.657 119.735 120.400 -0.014 0.000 2.103 54 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 54 K C 1.866 178.471 176.600 0.008 0.000 1.048 54 K CA 1.653 57.949 56.287 0.015 0.000 0.930 54 K CB -0.112 32.407 32.500 0.032 0.000 0.716 54 K HN 0.568 nan 8.250 nan 0.000 0.444 55 S N -0.504 115.196 115.700 0.000 0.000 2.575 55 S HA 0.049 4.519 4.470 -0.000 0.000 0.215 55 S C 0.614 175.219 174.600 0.009 0.000 0.966 55 S CA -0.404 57.794 58.200 -0.004 0.000 0.911 55 S CB 0.312 63.496 63.200 -0.026 0.000 0.780 55 S HN 0.128 nan 8.310 nan 0.000 0.514 56 S N 1.441 117.150 115.700 0.016 0.000 2.533 56 S HA 0.138 4.608 4.470 -0.000 0.000 0.282 56 S C 0.637 175.235 174.600 -0.002 0.000 1.304 56 S CA -0.307 57.903 58.200 0.016 0.000 1.063 56 S CB 0.449 63.652 63.200 0.006 0.000 0.881 56 S HN 0.563 nan 8.310 nan 0.000 0.493 57 E N 2.780 122.986 120.200 0.009 0.000 2.463 57 E HA 0.222 4.572 4.350 -0.000 0.000 0.193 57 E C 0.548 177.148 176.600 0.001 0.000 1.041 57 E CA -0.292 56.109 56.400 0.001 0.000 0.879 57 E CB 0.411 30.116 29.700 0.008 0.000 0.997 57 E HN 0.730 nan 8.360 nan 0.000 0.478 58 A N 0.524 123.349 122.820 0.008 0.000 2.531 58 A HA 0.229 4.549 4.320 -0.000 0.000 0.236 58 A C 1.460 179.038 177.584 -0.009 0.000 1.062 58 A CA 0.534 52.586 52.037 0.026 0.000 0.760 58 A CB 0.381 19.402 19.000 0.036 0.000 0.995 58 A HN 0.335 nan 8.150 nan 0.000 0.501 59 G N 0.541 109.342 108.800 0.001 0.000 2.572 59 G HA2 0.406 4.366 3.960 -0.000 0.000 0.216 59 G HA3 0.406 4.366 3.960 -0.000 0.000 0.216 59 G C 0.480 175.374 174.900 -0.010 0.000 1.133 59 G CA 1.120 46.210 45.100 -0.017 0.000 0.791 59 G HN 1.775 nan 8.290 nan 0.000 0.538 60 A N -0.347 122.484 122.820 0.018 0.000 2.491 60 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 60 A C -1.374 176.253 177.584 0.072 0.000 1.047 60 A CA -0.576 51.481 52.037 0.033 0.000 0.735 60 A CB 1.009 20.047 19.000 0.064 0.000 1.281 60 A HN 0.120 nan 8.150 nan 0.000 0.398 61 I N 3.056 123.664 120.570 0.064 0.000 2.382 61 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 61 I C -0.465 175.804 176.117 0.253 0.000 1.002 61 I CA -0.378 61.008 61.300 0.144 0.000 1.135 61 I CB 1.706 39.773 38.000 0.113 0.000 1.288 61 I HN 0.538 nan 8.210 nan 0.000 0.448 62 I N 7.202 127.922 120.570 0.250 0.000 2.396 62 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 62 I C -0.166 176.083 176.117 0.219 0.000 1.056 62 I CA 0.182 61.627 61.300 0.241 0.000 1.365 62 I CB 0.578 38.739 38.000 0.267 0.000 1.407 62 I HN 0.501 nan 8.210 nan 0.000 0.509 63 I N 5.321 125.994 120.570 0.172 0.000 2.802 63 I HA 0.331 4.501 4.170 -0.000 0.000 0.298 63 I C 0.246 176.411 176.117 0.080 0.000 1.176 63 I CA -0.362 61.015 61.300 0.128 0.000 1.025 63 I CB 2.137 40.209 38.000 0.120 0.000 1.243 63 I HN 0.693 nan 8.210 nan 0.000 0.424 64 S N 6.029 121.778 115.700 0.082 0.000 2.608 64 S HA 0.358 4.828 4.470 -0.000 0.000 0.261 64 S C 1.104 175.751 174.600 0.078 0.000 1.314 64 S CA -0.504 57.735 58.200 0.066 0.000 0.992 64 S CB 1.268 64.505 63.200 0.063 0.000 0.935 64 S HN 0.749 nan 8.310 nan 0.000 0.564 65 R N 0.447 120.987 120.500 0.067 0.000 2.083 65 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 65 R C 2.366 178.728 176.300 0.104 0.000 1.137 65 R CA 1.934 58.093 56.100 0.098 0.000 0.951 65 R CB -1.524 28.814 30.300 0.063 0.000 0.851 65 R HN 0.809 nan 8.270 nan 0.000 0.434 66 T N 1.425 116.016 114.554 0.061 0.000 2.746 66 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 66 T C 1.891 176.609 174.700 0.031 0.000 1.039 66 T CA 1.011 63.130 62.100 0.032 0.000 1.142 66 T CB -0.115 68.766 68.868 0.022 0.000 0.866 66 T HN 0.246 nan 8.240 nan 0.000 0.444 67 Q N -0.206 119.640 119.800 0.077 0.000 2.224 67 Q HA 0.032 4.372 4.340 -0.000 0.000 0.203 67 Q C 2.024 178.113 176.000 0.148 0.000 0.970 67 Q CA 0.861 56.742 55.803 0.130 0.000 0.865 67 Q CB -0.288 28.546 28.738 0.160 0.000 0.922 67 Q HN 0.627 nan 8.270 nan 0.000 0.445 68 F N 1.827 121.728 119.950 -0.081 0.000 2.163 68 F HA -0.169 4.357 4.527 -0.000 0.000 0.297 68 F C 2.166 177.875 175.800 -0.152 0.000 1.094 68 F CA 0.867 58.737 58.000 -0.217 0.000 1.290 68 F CB 0.170 39.006 39.000 -0.273 0.000 1.017 68 F HN -0.021 nan 8.300 nan 0.000 0.483 69 Q N 1.000 120.637 119.800 -0.272 0.000 2.325 69 Q HA -0.232 4.108 4.340 -0.000 0.000 0.211 69 Q C 1.760 177.555 176.000 -0.341 0.000 0.988 69 Q CA 1.662 57.264 55.803 -0.334 0.000 0.887 69 Q CB -0.460 28.188 28.738 -0.149 0.000 0.915 69 Q HN 0.548 nan 8.270 nan 0.000 0.440 70 K N -1.263 118.942 120.400 -0.324 0.000 2.356 70 K HA 0.027 4.347 4.320 -0.000 0.000 0.195 70 K C 0.471 176.690 176.600 -0.634 0.000 1.037 70 K CA 0.376 56.389 56.287 -0.457 0.000 1.014 70 K CB 0.478 32.672 32.500 -0.510 0.000 0.815 70 K HN 0.176 nan 8.250 nan 0.000 0.507 71 Y N -0.282 119.881 120.300 -0.228 0.000 2.715 71 Y HA 0.271 4.821 4.550 -0.000 0.000 0.255 71 Y C 1.413 177.189 175.900 -0.207 0.000 1.139 71 Y CA -0.585 57.434 58.100 -0.135 0.000 1.151 71 Y CB 0.482 38.933 38.460 -0.016 0.000 1.201 71 Y HN -0.132 nan 8.280 nan 0.000 0.556 72 R N 1.204 121.495 120.500 -0.348 0.000 2.127 72 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 72 R C 1.558 177.823 176.300 -0.060 0.000 1.134 72 R CA 2.044 57.852 56.100 -0.486 0.000 0.975 72 R CB -0.025 29.957 30.300 -0.530 0.000 0.865 72 R HN 0.524 nan 8.270 nan 0.000 0.447 73 D N -0.221 120.181 120.400 0.003 0.000 2.347 73 D HA -0.092 4.548 4.640 -0.000 0.000 0.213 73 D C 0.506 176.893 176.300 0.146 0.000 0.985 73 D CA 0.214 54.253 54.000 0.065 0.000 0.879 73 D CB -0.062 40.756 40.800 0.031 0.000 0.919 73 D HN 0.193 nan 8.370 nan 0.000 0.526 74 L N 2.378 123.747 121.223 0.244 0.000 2.410 74 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 74 L C 0.567 177.576 176.870 0.232 0.000 1.152 74 L CA -0.517 54.482 54.840 0.265 0.000 0.855 74 L CB 0.464 42.746 42.059 0.371 0.000 1.129 74 L HN 0.009 nan 8.230 nan 0.000 0.463 75 N N 3.470 122.243 118.700 0.123 0.000 2.819 75 N HA 0.138 4.878 4.740 -0.000 0.000 0.284 75 N C -0.770 174.734 175.510 -0.009 0.000 1.196 75 N CA -0.194 52.897 53.050 0.069 0.000 1.114 75 N CB 0.352 38.869 38.487 0.050 0.000 1.437 75 N HN 0.475 nan 8.380 nan 0.000 0.518 76 K N 0.483 120.830 120.400 -0.088 0.000 2.532 76 K HA 0.361 4.681 4.320 -0.000 0.000 0.265 76 K C -1.068 175.276 176.600 -0.427 0.000 0.948 76 K CA -0.706 55.380 56.287 -0.335 0.000 0.842 76 K CB 1.437 33.570 32.500 -0.612 0.000 1.392 76 K HN 0.173 nan 8.250 nan 0.000 0.436 77 N N 1.950 120.448 118.700 -0.336 0.000 2.430 77 N HA 0.267 5.007 4.740 -0.000 0.000 0.265 77 N C -1.014 174.320 175.510 -0.293 0.000 1.100 77 N CA 0.196 53.139 53.050 -0.178 0.000 0.961 77 N CB 0.198 38.654 38.487 -0.052 0.000 1.075 77 N HN 0.300 nan 8.380 nan 0.000 0.478 78 F N 1.120 121.128 119.950 0.097 0.000 2.492 78 F HA 0.473 5.000 4.527 0.000 0.000 0.327 78 F C 0.299 176.117 175.800 0.030 0.000 1.079 78 F CA -1.012 57.008 58.000 0.033 0.000 0.967 78 F CB 1.682 40.636 39.000 -0.077 0.000 1.169 78 F HN 0.051 nan 8.300 nan 0.000 0.472 79 L N 4.649 126.020 121.223 0.246 0.000 2.318 79 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 79 L C -0.911 176.008 176.870 0.082 0.000 1.008 79 L CA -0.377 54.557 54.840 0.157 0.000 0.846 79 L CB 1.160 43.306 42.059 0.144 0.000 1.220 79 L HN 0.485 nan 8.230 nan 0.000 0.423 80 I N 2.462 123.021 120.570 -0.019 0.000 2.312 80 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 80 I C 0.357 176.454 176.117 -0.034 0.000 1.008 80 I CA 0.006 61.243 61.300 -0.106 0.000 1.226 80 I CB 1.730 39.521 38.000 -0.348 0.000 1.371 80 I HN 0.459 nan 8.210 nan 0.000 0.468 81 T N 2.456 117.010 114.554 -0.000 0.000 2.908 81 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 81 T C 0.918 175.626 174.700 0.014 0.000 1.034 81 T CA -0.378 61.729 62.100 0.012 0.000 1.010 81 T CB 1.525 70.409 68.868 0.026 0.000 1.068 81 T HN 0.656 nan 8.240 nan 0.000 0.481 82 S N 2.097 117.802 115.700 0.008 0.000 2.501 82 S HA 0.234 4.704 4.470 -0.000 0.000 0.220 82 S C 0.540 175.144 174.600 0.006 0.000 0.997 82 S CA -0.184 58.021 58.200 0.008 0.000 0.919 82 S CB -0.203 62.999 63.200 0.003 0.000 0.778 82 S HN 0.784 nan 8.310 nan 0.000 0.523 83 E N 2.354 122.556 120.200 0.003 0.000 2.342 83 E HA 0.330 4.680 4.350 -0.000 0.000 0.257 83 E C -0.028 176.575 176.600 0.006 0.000 1.150 83 E CA -0.262 56.137 56.400 -0.002 0.000 0.926 83 E CB 0.604 30.297 29.700 -0.011 0.000 1.074 83 E HN 0.413 nan 8.360 nan 0.000 0.449 84 S N 1.141 116.840 115.700 -0.001 0.000 2.533 84 S HA 0.041 4.511 4.470 -0.000 0.000 0.282 84 S C -1.954 172.645 174.600 -0.001 0.000 1.304 84 S CA -1.166 57.036 58.200 0.004 0.000 1.063 84 S CB 0.836 64.031 63.200 -0.007 0.000 0.881 84 S HN 0.199 nan 8.310 nan 0.000 0.493 85 P HA -0.119 nan 4.420 nan 0.000 0.216 85 P C 1.759 178.998 177.300 -0.102 0.000 1.153 85 P CA 1.343 64.478 63.100 0.060 0.000 0.858 85 P CB -0.084 31.728 31.700 0.185 0.000 0.789 86 S N -1.429 114.086 115.700 -0.308 0.000 2.382 86 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 86 S C 1.797 176.211 174.600 -0.309 0.000 1.027 86 S CA 0.850 58.595 58.200 -0.758 0.000 0.991 86 S CB -0.957 61.902 63.200 -0.568 0.000 0.823 86 S HN -0.004 nan 8.310 nan 0.000 0.469 87 L N 0.766 121.900 121.223 -0.148 0.000 2.072 87 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 87 L C 2.270 179.112 176.870 -0.048 0.000 1.079 87 L CA 0.954 55.747 54.840 -0.078 0.000 0.752 87 L CB -0.209 41.818 42.059 -0.053 0.000 0.906 87 L HN 0.207 nan 8.230 nan 0.000 0.436 88 V N -0.735 119.163 119.914 -0.026 0.000 2.427 88 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 88 V C 2.140 178.251 176.094 0.028 0.000 1.051 88 V CA 1.815 64.118 62.300 0.005 0.000 1.048 88 V CB -0.661 31.181 31.823 0.031 0.000 0.666 88 V HN 0.444 nan 8.190 nan 0.000 0.456 89 F N 1.238 121.100 119.950 -0.146 0.000 2.126 89 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 89 F C 2.529 178.263 175.800 -0.111 0.000 1.096 89 F CA 2.239 60.156 58.000 -0.139 0.000 1.255 89 F CB -0.274 38.516 39.000 -0.350 0.000 0.997 89 F HN 0.142 nan 8.300 nan 0.000 0.479 90 Q N 1.166 120.936 119.800 -0.050 0.000 2.077 90 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 90 Q C 2.044 177.960 176.000 -0.139 0.000 0.989 90 Q CA 2.326 58.067 55.803 -0.102 0.000 0.853 90 Q CB -0.339 28.370 28.738 -0.048 0.000 0.907 90 Q HN 0.468 nan 8.270 nan 0.000 0.418 91 K N -1.044 119.300 120.400 -0.094 0.000 2.103 91 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 91 K C 2.259 178.792 176.600 -0.112 0.000 1.048 91 K CA 1.358 57.609 56.287 -0.060 0.000 0.930 91 K CB -0.252 32.245 32.500 -0.005 0.000 0.716 91 K HN 0.304 nan 8.250 nan 0.000 0.444 92 C N 0.599 119.790 119.300 -0.182 0.000 2.457 92 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 92 C C 2.472 177.333 174.990 -0.215 0.000 1.309 92 C CA -0.108 58.769 59.018 -0.235 0.000 1.735 92 C CB -0.702 26.935 27.740 -0.172 0.000 1.992 92 C HN 0.444 nan 8.230 nan 0.000 0.493 93 L N 1.954 122.987 121.223 -0.318 0.000 2.042 93 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 93 L C 2.145 178.971 176.870 -0.073 0.000 1.076 93 L CA 1.959 56.682 54.840 -0.194 0.000 0.749 93 L CB -0.894 40.984 42.059 -0.301 0.000 0.893 93 L HN 0.383 nan 8.230 nan 0.000 0.432 94 E N -0.766 119.355 120.200 -0.132 0.000 2.511 94 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 94 E C 1.961 178.453 176.600 -0.179 0.000 1.066 94 E CA 0.219 56.553 56.400 -0.109 0.000 0.871 94 E CB -0.111 29.541 29.700 -0.080 0.000 0.863 94 E HN 0.547 nan 8.360 nan 0.000 0.520 95 L N -0.718 120.287 121.223 -0.364 0.000 2.509 95 L HA 0.061 4.401 4.340 -0.000 0.000 0.222 95 L C 1.248 177.727 176.870 -0.651 0.000 1.123 95 L CA 0.577 55.061 54.840 -0.593 0.000 0.856 95 L CB 0.082 41.551 42.059 -0.983 0.000 0.985 95 L HN 0.154 nan 8.230 nan 0.000 0.456 96 F N -1.034 118.885 119.950 -0.051 0.000 2.667 96 F HA 0.289 4.816 4.527 -0.000 0.000 0.288 96 F C 0.897 176.680 175.800 -0.028 0.000 1.086 96 F CA -0.191 57.794 58.000 -0.026 0.000 1.297 96 F CB 0.805 39.786 39.000 -0.032 0.000 1.059 96 F HN -0.243 nan 8.300 nan 0.000 0.624 97 I N 1.434 122.068 120.570 0.107 0.000 2.464 97 I HA 0.178 4.348 4.170 -0.000 0.000 0.277 97 I C -0.028 176.091 176.117 0.004 0.000 1.040 97 I CA -0.620 60.710 61.300 0.050 0.000 1.153 97 I CB 1.278 39.306 38.000 0.046 0.000 1.274 97 I HN -0.064 nan 8.210 nan 0.000 0.469 98 T N 4.081 118.631 114.554 -0.007 0.000 2.851 98 T HA 0.390 4.740 4.350 -0.000 0.000 0.298 98 T C -2.226 172.466 174.700 -0.013 0.000 0.977 98 T CA -1.209 60.878 62.100 -0.021 0.000 1.126 98 T CB 0.632 69.486 68.868 -0.024 0.000 0.916 98 T HN 0.187 nan 8.240 nan 0.000 0.529 99 P HA 0.337 nan 4.420 nan 0.000 0.268 99 P C -0.598 176.697 177.300 -0.009 0.000 1.205 99 P CA -0.513 62.575 63.100 -0.019 0.000 0.771 99 P CB 0.580 32.259 31.700 -0.034 0.000 0.858 100 V N -0.391 119.522 119.914 -0.002 0.000 2.914 100 V HA 0.717 4.837 4.120 -0.000 0.000 0.314 100 V C -0.552 175.558 176.094 0.027 0.000 1.084 100 V CA -0.890 61.416 62.300 0.010 0.000 0.963 100 V CB 2.458 34.287 31.823 0.010 0.000 1.025 100 V HN 0.624 nan 8.190 nan 0.000 0.432 101 D N 1.599 122.023 120.400 0.039 0.000 2.621 101 D HA 0.307 4.947 4.640 -0.000 0.000 0.255 101 D C 1.019 177.364 176.300 0.075 0.000 1.122 101 D CA 0.167 54.213 54.000 0.078 0.000 1.096 101 D CB 1.919 42.777 40.800 0.097 0.000 1.282 101 D HN 0.694 nan 8.370 nan 0.000 0.619 102 S N -1.670 114.111 115.700 0.134 0.000 2.447 102 S HA 0.145 4.615 4.470 -0.000 0.000 0.233 102 S C 1.779 176.308 174.600 -0.118 0.000 1.006 102 S CA 0.888 59.165 58.200 0.129 0.000 0.957 102 S CB -0.578 62.836 63.200 0.357 0.000 0.773 102 S HN 1.225 nan 8.310 nan 0.000 0.507 103 G N 0.221 108.939 108.800 -0.136 0.000 2.141 103 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 103 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 103 G C -0.167 174.462 174.900 -0.451 0.000 0.984 103 G CA -0.059 44.854 45.100 -0.311 0.000 0.660 103 G HN 0.539 nan 8.290 nan 0.000 0.525 104 F N 2.330 122.323 119.950 0.070 0.000 2.310 104 F HA 0.440 4.967 4.527 -0.000 0.000 0.365 104 F C -1.557 174.287 175.800 0.073 0.000 1.080 104 F CA -2.109 55.939 58.000 0.080 0.000 1.187 104 F CB 1.570 40.604 39.000 0.056 0.000 1.465 104 F HN -0.076 nan 8.300 nan 0.000 0.496 105 P HA 0.422 nan 4.420 nan 0.000 0.276 105 P C 0.564 177.926 177.300 0.103 0.000 1.244 105 P CA 0.132 63.308 63.100 0.127 0.000 0.801 105 P CB 1.312 33.061 31.700 0.083 0.000 1.006 106 G N 1.357 110.198 108.800 0.068 0.000 2.641 106 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 106 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 106 G C -0.461 174.444 174.900 0.008 0.000 1.315 106 G CA -0.293 44.823 45.100 0.026 0.000 0.907 106 G HN 0.603 nan 8.290 nan 0.000 0.572 107 I N 1.522 122.081 120.570 -0.018 0.000 2.337 107 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 107 I C 1.044 177.151 176.117 -0.018 0.000 1.046 107 I CA -0.509 60.772 61.300 -0.031 0.000 1.324 107 I CB 1.007 38.975 38.000 -0.052 0.000 1.409 107 I HN 0.516 nan 8.210 nan 0.000 0.494 108 H N 8.674 127.677 119.070 -0.112 0.000 2.652 108 H HA 0.130 4.686 4.556 -0.000 0.000 0.349 108 H C -1.695 173.547 175.328 -0.142 0.000 1.099 108 H CA -1.349 54.618 56.048 -0.135 0.000 1.417 108 H CB 1.751 31.370 29.762 -0.238 0.000 1.457 108 H HN 0.370 nan 8.280 nan 0.000 0.568 109 P HA -0.168 nan 4.420 nan 0.000 0.217 109 P C 1.220 178.452 177.300 -0.114 0.000 1.148 109 P CA 2.096 65.041 63.100 -0.257 0.000 0.834 109 P CB 0.037 31.544 31.700 -0.323 0.000 0.783 110 T N -4.455 110.095 114.554 -0.008 0.000 3.129 110 T HA 0.355 4.705 4.350 -0.000 0.000 0.251 110 T C 0.820 175.478 174.700 -0.070 0.000 1.117 110 T CA -0.150 61.913 62.100 -0.063 0.000 1.034 110 T CB -0.627 68.001 68.868 -0.400 0.000 0.968 110 T HN 0.042 nan 8.240 nan 0.000 0.526 111 A N 1.362 124.152 122.820 -0.051 0.000 2.488 111 A HA 0.550 4.870 4.320 -0.000 0.000 0.249 111 A C 0.121 177.689 177.584 -0.027 0.000 1.083 111 A CA -0.410 51.596 52.037 -0.051 0.000 0.768 111 A CB 0.195 19.160 19.000 -0.058 0.000 1.017 111 A HN 0.369 nan 8.150 nan 0.000 0.496 112 V N 4.769 124.679 119.914 -0.008 0.000 2.364 112 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 112 V C -0.130 175.957 176.094 -0.011 0.000 1.036 112 V CA 0.100 62.397 62.300 -0.004 0.000 0.880 112 V CB 0.643 32.477 31.823 0.018 0.000 0.991 112 V HN 0.682 nan 8.190 nan 0.000 0.460 113 I N 4.562 125.117 120.570 -0.026 0.000 2.447 113 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 113 I C 0.054 176.157 176.117 -0.023 0.000 1.023 113 I CA -0.650 60.638 61.300 -0.021 0.000 1.083 113 I CB 1.508 39.484 38.000 -0.040 0.000 1.245 113 I HN 0.568 nan 8.210 nan 0.000 0.434 114 H N 8.458 127.477 119.070 -0.086 0.000 2.964 114 H HA 0.080 4.636 4.556 0.000 0.000 0.328 114 H C -1.552 173.697 175.328 -0.132 0.000 1.030 114 H CA -0.854 55.131 56.048 -0.106 0.000 1.445 114 H CB 1.575 31.261 29.762 -0.127 0.000 1.449 114 H HN 0.382 nan 8.280 nan 0.000 0.581 115 P HA -0.165 nan 4.420 nan 0.000 0.218 115 P C 1.206 178.463 177.300 -0.071 0.000 1.146 115 P CA 1.825 64.844 63.100 -0.136 0.000 0.813 115 P CB -0.017 31.570 31.700 -0.189 0.000 0.778 116 T N -3.847 110.716 114.554 0.015 0.000 3.081 116 T HA 0.342 4.692 4.350 -0.000 0.000 0.255 116 T C 1.010 175.518 174.700 -0.320 0.000 1.113 116 T CA 0.028 61.966 62.100 -0.271 0.000 1.082 116 T CB -0.520 67.904 68.868 -0.739 0.000 0.939 116 T HN 0.086 nan 8.240 nan 0.000 0.506 117 A N 1.431 124.145 122.820 -0.177 0.000 2.407 117 A HA 0.614 4.934 4.320 -0.000 0.000 0.248 117 A C 0.079 177.571 177.584 -0.153 0.000 1.082 117 A CA -0.518 51.424 52.037 -0.159 0.000 0.785 117 A CB -0.087 18.862 19.000 -0.085 0.000 1.020 117 A HN 0.605 nan 8.150 nan 0.000 0.489 118 I N 3.465 123.921 120.570 -0.191 0.000 2.355 118 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 118 I C -0.742 175.287 176.117 -0.148 0.000 0.999 118 I CA -0.403 60.750 61.300 -0.244 0.000 1.163 118 I CB 1.201 38.903 38.000 -0.496 0.000 1.316 118 I HN 0.399 nan 8.210 nan 0.000 0.454 119 I N 6.062 126.582 120.570 -0.083 0.000 2.339 119 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 119 I C 0.647 176.756 176.117 -0.012 0.000 0.994 119 I CA -0.543 60.742 61.300 -0.026 0.000 1.191 119 I CB 1.098 39.073 38.000 -0.042 0.000 1.343 119 I HN 0.506 nan 8.210 nan 0.000 0.458 120 E N 4.283 124.507 120.200 0.039 0.000 2.855 120 E HA 0.111 4.461 4.350 -0.000 0.000 0.259 120 E C -0.242 176.355 176.600 -0.005 0.000 1.390 120 E CA -0.392 56.032 56.400 0.038 0.000 1.069 120 E CB 0.664 30.414 29.700 0.084 0.000 1.172 120 E HN 0.543 nan 8.360 nan 0.000 0.668 121 D N -0.909 119.490 120.400 -0.002 0.000 2.362 121 D HA -0.010 4.630 4.640 -0.000 0.000 0.242 121 D C -0.260 176.042 176.300 0.003 0.000 1.132 121 D CA -0.185 53.783 54.000 -0.053 0.000 0.907 121 D CB 0.338 41.124 40.800 -0.024 0.000 1.195 121 D HN 0.507 nan 8.370 nan 0.000 0.429 122 H N -2.577 116.476 119.070 -0.028 0.000 2.820 122 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 122 H C 0.016 175.316 175.328 -0.046 0.000 1.187 122 H CA 0.804 56.833 56.048 -0.032 0.000 1.144 122 H CB -1.744 27.999 29.762 -0.032 0.000 1.354 122 H HN 0.477 nan 8.280 nan 0.000 0.395 123 V N -2.173 117.750 119.914 0.015 0.000 2.617 123 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 123 V C 0.609 176.686 176.094 -0.027 0.000 1.048 123 V CA -0.498 61.793 62.300 -0.016 0.000 0.964 123 V CB 2.063 33.861 31.823 -0.041 0.000 1.004 123 V HN 0.422 nan 8.190 nan 0.000 0.466 124 C N 6.717 125.987 119.300 -0.050 0.000 2.295 124 C HA 0.755 5.215 4.460 -0.000 0.000 0.331 124 C C -0.253 174.600 174.990 -0.229 0.000 1.280 124 C CA -0.554 58.411 59.018 -0.089 0.000 1.746 124 C CB -1.119 26.617 27.740 -0.007 0.000 2.328 124 C HN 0.880 nan 8.230 nan 0.000 0.521 125 I N 6.145 126.605 120.570 -0.183 0.000 2.478 125 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 125 I C 0.100 176.103 176.117 -0.189 0.000 1.042 125 I CA -0.236 60.932 61.300 -0.220 0.000 1.067 125 I CB 1.528 39.445 38.000 -0.139 0.000 1.233 125 I HN 0.672 nan 8.210 nan 0.000 0.431 126 E N 6.298 126.336 120.200 -0.270 0.000 2.322 126 E HA 0.317 4.667 4.350 -0.000 0.000 0.257 126 E C -2.367 173.999 176.600 -0.392 0.000 1.155 126 E CA -1.790 54.445 56.400 -0.275 0.000 0.936 126 E CB 0.456 30.016 29.700 -0.234 0.000 1.130 126 E HN 0.266 nan 8.360 nan 0.000 0.465 127 P HA -0.147 nan 4.420 nan 0.000 0.261 127 P C -1.014 175.982 177.300 -0.507 0.000 1.173 127 P CA 1.115 63.610 63.100 -1.009 0.000 0.760 127 P CB -0.119 30.803 31.700 -1.297 0.000 0.783 128 Y N -1.083 119.102 120.300 -0.193 0.000 4.668 128 Y HA -0.289 4.261 4.550 -0.000 0.000 0.234 128 Y C 0.948 176.794 175.900 -0.090 0.000 1.056 128 Y CA 0.037 58.069 58.100 -0.114 0.000 2.025 128 Y CB -2.128 36.264 38.460 -0.113 0.000 1.613 128 Y HN 0.444 nan 8.280 nan 0.000 0.653 129 A N 0.513 123.321 122.820 -0.020 0.000 2.371 129 A HA 0.613 4.933 4.320 -0.000 0.000 0.257 129 A C 0.063 177.643 177.584 -0.007 0.000 1.089 129 A CA -0.069 51.952 52.037 -0.026 0.000 0.794 129 A CB 0.578 19.528 19.000 -0.084 0.000 1.029 129 A HN 0.252 nan 8.150 nan 0.000 0.488 130 V N 2.781 122.696 119.914 0.001 0.000 2.444 130 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 130 V C -0.491 175.603 176.094 0.001 0.000 1.022 130 V CA -0.488 61.818 62.300 0.009 0.000 0.850 130 V CB 1.542 33.378 31.823 0.022 0.000 0.992 130 V HN 0.609 nan 8.190 nan 0.000 0.426 131 V N 4.267 124.181 119.914 0.000 0.000 2.334 131 V HA 0.346 4.466 4.120 -0.000 0.000 0.281 131 V C 0.296 176.396 176.094 0.010 0.000 1.016 131 V CA -0.398 61.898 62.300 -0.005 0.000 0.832 131 V CB 1.141 32.952 31.823 -0.019 0.000 0.999 131 V HN 1.029 nan 8.190 nan 0.000 0.439 132 C N 3.350 122.643 119.300 -0.011 0.000 2.644 132 C HA 0.397 4.857 4.460 -0.000 0.000 0.330 132 C C 0.882 175.760 174.990 -0.186 0.000 1.606 132 C CA -0.765 58.228 59.018 -0.041 0.000 2.115 132 C CB 0.337 28.056 27.740 -0.035 0.000 1.990 132 C HN 0.945 nan 8.230 nan 0.000 0.581 133 Q N 0.449 119.993 119.800 -0.427 0.000 2.311 133 Q HA 0.112 4.452 4.340 -0.000 0.000 0.272 133 Q C -0.006 175.649 176.000 -0.575 0.000 1.012 133 Q CA 0.295 55.621 55.803 -0.794 0.000 0.891 133 Q CB -0.045 28.136 28.738 -0.928 0.000 1.201 133 Q HN 0.832 nan 8.270 nan 0.000 0.391 134 H N -0.611 118.130 119.070 -0.548 0.000 2.921 134 H HA -0.221 4.335 4.556 0.000 0.000 0.281 134 H C -0.137 174.965 175.328 -0.376 0.000 1.165 134 H CA 0.802 56.511 56.048 -0.564 0.000 1.151 134 H CB -1.623 27.470 29.762 -1.114 0.000 1.311 134 H HN 0.839 nan 8.280 nan 0.000 0.361 135 A N 0.152 122.870 122.820 -0.170 0.000 2.313 135 A HA 0.446 4.766 4.320 -0.000 0.000 0.261 135 A C 0.163 177.765 177.584 0.029 0.000 1.090 135 A CA 0.013 52.025 52.037 -0.042 0.000 0.807 135 A CB 0.584 19.564 19.000 -0.033 0.000 1.055 135 A HN 0.558 nan 8.150 nan 0.000 0.492 136 H N -0.268 118.785 119.070 -0.028 0.000 3.108 136 H HA 0.491 5.047 4.556 -0.000 0.000 0.329 136 H C -1.738 173.579 175.328 -0.018 0.000 0.978 136 H CA -0.683 55.354 56.048 -0.019 0.000 1.413 136 H CB 1.239 31.000 29.762 -0.000 0.000 1.670 136 H HN 0.411 nan 8.280 nan 0.000 0.512 137 V N 4.967 125.029 119.914 0.248 0.000 2.350 137 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 137 V C 1.105 177.265 176.094 0.110 0.000 1.028 137 V CA -0.260 62.101 62.300 0.102 0.000 0.860 137 V CB 1.141 32.983 31.823 0.031 0.000 0.990 137 V HN 0.896 nan 8.190 nan 0.000 0.453 138 G N 3.578 112.379 108.800 0.002 0.000 2.634 138 G HA2 0.358 4.318 3.960 -0.000 0.000 0.255 138 G HA3 0.358 4.318 3.960 -0.000 0.000 0.255 138 G C 0.401 175.289 174.900 -0.020 0.000 1.205 138 G CA -0.038 45.045 45.100 -0.028 0.000 0.884 138 G HN 0.919 nan 8.290 nan 0.000 0.549 139 S N -0.748 114.938 115.700 -0.023 0.000 2.560 139 S HA 0.386 4.856 4.470 -0.000 0.000 0.284 139 S C 1.207 175.701 174.600 -0.176 0.000 1.327 139 S CA 0.579 58.753 58.200 -0.043 0.000 1.055 139 S CB 1.094 64.295 63.200 0.001 0.000 0.868 139 S HN 2.415 nan 8.310 nan 0.000 0.506 140 A N 0.413 123.143 122.820 -0.150 0.000 2.887 140 A HA -0.170 4.150 4.320 -0.000 0.000 0.257 140 A C 0.696 178.164 177.584 -0.194 0.000 1.372 140 A CA 0.466 52.348 52.037 -0.258 0.000 0.879 140 A CB -2.757 15.812 19.000 -0.719 0.000 1.082 140 A HN 0.996 nan 8.150 nan 0.000 0.703 141 C N -0.920 118.318 119.300 -0.103 0.000 2.580 141 C HA 0.625 5.085 4.460 -0.000 0.000 0.371 141 C C 0.689 175.652 174.990 -0.045 0.000 1.308 141 C CA 0.538 59.523 59.018 -0.054 0.000 2.428 141 C CB 0.548 28.257 27.740 -0.052 0.000 2.529 141 C HN 0.756 nan 8.230 nan 0.000 0.657 142 H N 1.055 119.986 119.070 -0.231 0.000 2.658 142 H HA 0.578 5.134 4.556 -0.000 0.000 0.337 142 H C -1.016 174.082 175.328 -0.383 0.000 1.009 142 H CA -0.562 55.252 56.048 -0.390 0.000 1.231 142 H CB 0.396 29.661 29.762 -0.828 0.000 1.508 142 H HN 0.445 nan 8.280 nan 0.000 0.517 143 I N 5.287 125.532 120.570 -0.542 0.000 2.354 143 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 143 I C 1.169 177.000 176.117 -0.476 0.000 1.007 143 I CA -0.267 60.819 61.300 -0.358 0.000 1.167 143 I CB 0.758 38.632 38.000 -0.211 0.000 1.320 143 I HN 0.802 nan 8.210 nan 0.000 0.458 144 G N 4.140 112.781 108.800 -0.267 0.000 2.606 144 G HA2 0.218 4.178 3.960 -0.000 0.000 0.252 144 G HA3 0.218 4.178 3.960 -0.000 0.000 0.252 144 G C 0.025 174.882 174.900 -0.072 0.000 1.206 144 G CA -0.335 44.705 45.100 -0.100 0.000 0.861 144 G HN 0.601 nan 8.290 nan 0.000 0.561 145 S N -0.289 115.392 115.700 -0.032 0.000 2.784 145 S HA 0.302 4.772 4.470 -0.000 0.000 0.322 145 S C 1.570 176.168 174.600 -0.003 0.000 1.234 145 S CA 1.131 59.300 58.200 -0.053 0.000 1.064 145 S CB 0.174 63.358 63.200 -0.027 0.000 0.787 145 S HN 2.009 nan 8.310 nan 0.000 0.506 146 G N 3.242 112.042 108.800 0.000 0.000 2.168 146 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 146 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 146 G C 0.241 175.152 174.900 0.018 0.000 0.977 146 G CA 0.262 45.381 45.100 0.032 0.000 0.659 146 G HN 0.724 nan 8.290 nan 0.000 0.533 147 S N -1.005 114.697 115.700 0.002 0.000 2.585 147 S HA 0.506 4.976 4.470 -0.000 0.000 0.273 147 S C 0.463 175.064 174.600 0.001 0.000 1.339 147 S CA -0.131 58.072 58.200 0.006 0.000 1.028 147 S CB 2.053 65.252 63.200 -0.002 0.000 0.906 147 S HN 0.652 nan 8.310 nan 0.000 0.528 148 V N 3.968 123.887 119.914 0.010 0.000 2.384 148 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 148 V C -0.560 175.539 176.094 0.009 0.000 1.020 148 V CA -0.666 61.640 62.300 0.010 0.000 0.850 148 V CB 1.360 33.194 31.823 0.018 0.000 0.987 148 V HN 0.647 nan 8.190 nan 0.000 0.436 149 I N 4.768 125.339 120.570 0.003 0.000 2.328 149 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 149 I C 0.971 177.092 176.117 0.007 0.000 1.012 149 I CA 0.050 61.352 61.300 0.004 0.000 1.195 149 I CB 0.885 38.882 38.000 -0.005 0.000 1.350 149 I HN 0.670 nan 8.210 nan 0.000 0.464 150 G N 4.393 113.205 108.800 0.019 0.000 2.621 150 G HA2 0.471 4.431 3.960 -0.000 0.000 0.271 150 G HA3 0.471 4.431 3.960 -0.000 0.000 0.271 150 G C 0.013 174.930 174.900 0.028 0.000 1.236 150 G CA -0.518 44.598 45.100 0.027 0.000 0.958 150 G HN 0.763 nan 8.290 nan 0.000 0.512 151 A N -0.983 121.866 122.820 0.048 0.000 2.522 151 A HA 0.426 4.746 4.320 -0.000 0.000 0.256 151 A C 0.113 177.820 177.584 0.205 0.000 1.086 151 A CA 0.409 52.484 52.037 0.064 0.000 0.763 151 A CB -0.771 18.323 19.000 0.157 0.000 1.024 151 A HN 1.308 nan 8.150 nan 0.000 0.502 152 Y N 0.421 120.740 120.300 0.033 0.000 4.907 152 Y HA -0.245 4.305 4.550 0.000 0.000 0.246 152 Y C 1.069 176.987 175.900 0.031 0.000 0.968 152 Y CA 0.967 59.091 58.100 0.040 0.000 1.961 152 Y CB -2.190 36.275 38.460 0.008 0.000 1.487 152 Y HN 0.592 nan 8.280 nan 0.000 0.575 153 S N 0.956 116.724 115.700 0.113 0.000 2.548 153 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 153 S C 0.608 175.247 174.600 0.065 0.000 1.315 153 S CA -0.025 58.220 58.200 0.074 0.000 1.050 153 S CB 1.143 64.373 63.200 0.049 0.000 0.918 153 S HN 0.364 nan 8.310 nan 0.000 0.497 154 T N -0.625 113.957 114.554 0.046 0.000 2.888 154 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 154 T C -0.690 174.006 174.700 -0.007 0.000 1.017 154 T CA -0.777 61.336 62.100 0.023 0.000 1.022 154 T CB 1.032 69.893 68.868 -0.012 0.000 1.013 154 T HN 0.255 nan 8.240 nan 0.000 0.465 155 V N 2.515 122.413 119.914 -0.026 0.000 2.419 155 V HA 0.625 4.745 4.120 -0.000 0.000 0.287 155 V C 1.061 177.128 176.094 -0.045 0.000 1.017 155 V CA -0.878 61.409 62.300 -0.022 0.000 0.844 155 V CB 1.057 32.876 31.823 -0.007 0.000 1.011 155 V HN 1.300 nan 8.190 nan 0.000 0.429 156 G N 3.447 112.224 108.800 -0.038 0.000 2.690 156 G HA2 0.281 4.241 3.960 -0.000 0.000 0.239 156 G HA3 0.281 4.241 3.960 -0.000 0.000 0.239 156 G C 0.225 175.121 174.900 -0.007 0.000 1.233 156 G CA -0.300 44.777 45.100 -0.038 0.000 0.847 156 G HN 0.936 nan 8.290 nan 0.000 0.588 157 E N -1.003 119.200 120.200 0.005 0.000 2.481 157 E HA -0.025 4.325 4.350 -0.000 0.000 0.263 157 E C 0.008 176.679 176.600 0.119 0.000 0.992 157 E CA 0.357 56.773 56.400 0.027 0.000 0.938 157 E CB 0.100 29.847 29.700 0.079 0.000 0.933 157 E HN 0.751 nan 8.360 nan 0.000 0.453 158 H N -0.471 118.619 119.070 0.034 0.000 3.237 158 H HA -0.160 4.396 4.556 -0.000 0.000 0.231 158 H C -0.570 174.801 175.328 0.072 0.000 1.148 158 H CA 0.938 57.017 56.048 0.052 0.000 1.155 158 H CB -1.501 28.284 29.762 0.038 0.000 1.210 158 H HN 0.475 nan 8.280 nan 0.000 0.317 159 S N -0.404 115.372 115.700 0.127 0.000 2.585 159 S HA 0.270 4.740 4.470 -0.000 0.000 0.273 159 S C -0.157 174.527 174.600 0.140 0.000 1.339 159 S CA -0.342 57.930 58.200 0.120 0.000 1.028 159 S CB 0.945 64.186 63.200 0.068 0.000 0.906 159 S HN 0.352 nan 8.310 nan 0.000 0.528 160 Y N 1.918 122.235 120.300 0.027 0.000 2.426 160 Y HA 0.505 5.055 4.550 -0.000 0.000 0.325 160 Y C -0.883 174.994 175.900 -0.039 0.000 0.989 160 Y CA -0.537 57.551 58.100 -0.020 0.000 1.284 160 Y CB 0.387 38.784 38.460 -0.105 0.000 1.104 160 Y HN 0.517 nan 8.280 nan 0.000 0.481 161 I N 6.356 126.868 120.570 -0.097 0.000 2.312 161 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 161 I C 0.266 176.380 176.117 -0.005 0.000 1.008 161 I CA -0.480 60.825 61.300 0.010 0.000 1.226 161 I CB 0.436 38.432 38.000 -0.005 0.000 1.371 161 I HN 0.600 nan 8.210 nan 0.000 0.468 162 H N 6.548 125.735 119.070 0.195 0.000 2.548 162 H HA 0.242 4.798 4.556 -0.000 0.000 0.366 162 H C -2.124 173.280 175.328 0.127 0.000 1.433 162 H CA -1.374 54.802 56.048 0.214 0.000 1.443 162 H CB 0.327 30.212 29.762 0.204 0.000 1.594 162 H HN 0.228 nan 8.280 nan 0.000 0.608 163 P HA -0.034 nan 4.420 nan 0.000 0.267 163 P C -0.034 177.334 177.300 0.113 0.000 1.200 163 P CA 0.277 63.466 63.100 0.148 0.000 0.772 163 P CB 0.487 32.274 31.700 0.145 0.000 0.855 164 R N -1.315 119.227 120.500 0.070 0.000 3.641 164 R HA -0.121 4.219 4.340 -0.000 0.000 0.286 164 R C -0.763 175.570 176.300 0.055 0.000 1.153 164 R CA 0.276 56.408 56.100 0.053 0.000 0.775 164 R CB -3.010 27.318 30.300 0.047 0.000 1.215 164 R HN 0.286 nan 8.270 nan 0.000 0.474 165 V N 0.919 120.871 119.914 0.063 0.000 2.546 165 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 165 V C 0.858 176.976 176.094 0.040 0.000 1.050 165 V CA -0.554 61.782 62.300 0.059 0.000 0.981 165 V CB 2.107 33.976 31.823 0.076 0.000 0.990 165 V HN 0.002 nan 8.190 nan 0.000 0.474 166 V N 6.796 126.732 119.914 0.036 0.000 2.357 166 V HA 0.458 4.578 4.120 -0.000 0.000 0.284 166 V C -0.158 175.954 176.094 0.030 0.000 1.018 166 V CA -0.329 61.989 62.300 0.030 0.000 0.841 166 V CB 1.402 33.242 31.823 0.028 0.000 0.991 166 V HN 0.650 nan 8.190 nan 0.000 0.437 167 I N 6.101 126.687 120.570 0.028 0.000 2.330 167 I HA 0.428 4.598 4.170 -0.000 0.000 0.286 167 I C 0.860 176.995 176.117 0.030 0.000 1.025 167 I CA -0.273 61.044 61.300 0.028 0.000 1.197 167 I CB 0.707 38.722 38.000 0.024 0.000 1.358 167 I HN 0.546 nan 8.210 nan 0.000 0.467 168 R N 4.368 124.888 120.500 0.034 0.000 2.697 168 R HA 0.176 4.516 4.340 -0.000 0.000 0.262 168 R C 0.353 176.681 176.300 0.048 0.000 1.255 168 R CA -0.662 55.462 56.100 0.040 0.000 1.136 168 R CB 0.407 30.732 30.300 0.042 0.000 1.169 168 R HN 0.551 nan 8.270 nan 0.000 0.594 169 E N 1.579 121.815 120.200 0.060 0.000 2.422 169 E HA -0.115 4.235 4.350 -0.000 0.000 0.260 169 E C -0.401 176.241 176.600 0.069 0.000 1.108 169 E CA 0.027 56.476 56.400 0.082 0.000 0.943 169 E CB 0.308 30.066 29.700 0.097 0.000 0.961 169 E HN 0.443 nan 8.360 nan 0.000 0.443 170 R N -0.762 119.792 120.500 0.089 0.000 3.322 170 R HA -0.128 4.212 4.340 -0.000 0.000 0.253 170 R C -0.806 175.499 176.300 0.007 0.000 0.987 170 R CA 0.639 56.767 56.100 0.047 0.000 0.666 170 R CB -1.890 28.417 30.300 0.012 0.000 1.072 170 R HN 0.367 nan 8.270 nan 0.000 0.447 171 V N 0.530 120.455 119.914 0.019 0.000 2.417 171 V HA 0.249 4.369 4.120 -0.000 0.000 0.291 171 V C 0.444 176.535 176.094 -0.005 0.000 1.024 171 V CA -0.438 61.862 62.300 -0.000 0.000 0.861 171 V CB 1.933 33.764 31.823 0.013 0.000 0.985 171 V HN 0.251 nan 8.190 nan 0.000 0.436 172 S N 6.118 121.801 115.700 -0.029 0.000 2.410 172 S HA 0.556 5.026 4.470 -0.000 0.000 0.304 172 S C -0.466 174.123 174.600 -0.019 0.000 1.095 172 S CA -0.628 57.556 58.200 -0.028 0.000 1.089 172 S CB -0.117 63.052 63.200 -0.051 0.000 0.968 172 S HN 0.472 nan 8.310 nan 0.000 0.480 173 I N 4.958 125.521 120.570 -0.011 0.000 2.336 173 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 173 I C 1.294 177.406 176.117 -0.008 0.000 0.991 173 I CA -0.448 60.850 61.300 -0.004 0.000 1.227 173 I CB 0.628 38.633 38.000 0.008 0.000 1.366 173 I HN 0.694 nan 8.210 nan 0.000 0.466 174 G N 6.273 115.071 108.800 -0.004 0.000 2.516 174 G HA2 0.230 4.190 3.960 -0.000 0.000 0.276 174 G HA3 0.230 4.190 3.960 -0.000 0.000 0.276 174 G C -0.009 174.897 174.900 0.010 0.000 1.390 174 G CA -0.638 44.459 45.100 -0.004 0.000 1.050 174 G HN 0.562 nan 8.290 nan 0.000 0.519 175 K N 0.031 120.441 120.400 0.017 0.000 2.326 175 K HA 0.234 4.554 4.320 -0.000 0.000 0.275 175 K C 0.246 176.879 176.600 0.055 0.000 1.018 175 K CA -0.094 56.218 56.287 0.042 0.000 0.962 175 K CB 0.727 33.251 32.500 0.041 0.000 0.953 175 K HN 0.554 nan 8.250 nan 0.000 0.475 176 R N -1.053 119.502 120.500 0.091 0.000 3.641 176 R HA -0.165 4.175 4.340 -0.000 0.000 0.286 176 R C -0.458 175.889 176.300 0.079 0.000 1.153 176 R CA 0.168 56.325 56.100 0.095 0.000 0.775 176 R CB -2.286 28.047 30.300 0.056 0.000 1.215 176 R HN 0.275 nan 8.270 nan 0.000 0.474 177 V N 1.644 121.605 119.914 0.077 0.000 2.649 177 V HA 0.339 4.459 4.120 -0.000 0.000 0.292 177 V C 0.879 177.037 176.094 0.106 0.000 1.055 177 V CA -0.022 62.321 62.300 0.071 0.000 1.023 177 V CB 1.499 33.353 31.823 0.052 0.000 0.992 177 V HN 0.152 nan 8.190 nan 0.000 0.480 178 I N 5.468 126.104 120.570 0.109 0.000 2.389 178 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 178 I C -0.591 175.621 176.117 0.159 0.000 0.999 178 I CA -0.194 61.201 61.300 0.158 0.000 1.129 178 I CB 1.531 39.611 38.000 0.135 0.000 1.288 178 I HN 0.395 nan 8.210 nan 0.000 0.444 179 I N 5.842 126.535 120.570 0.205 0.000 2.389 179 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 179 I C 0.071 176.358 176.117 0.284 0.000 0.999 179 I CA -0.783 60.624 61.300 0.178 0.000 1.129 179 I CB 1.351 39.426 38.000 0.125 0.000 1.288 179 I HN 0.501 nan 8.210 nan 0.000 0.444 180 Q N 6.215 126.127 119.800 0.186 0.000 2.407 180 Q HA 0.350 4.690 4.340 -0.000 0.000 0.214 180 Q C -2.294 173.771 176.000 0.108 0.000 1.043 180 Q CA -1.637 54.229 55.803 0.105 0.000 0.983 180 Q CB 0.233 28.957 28.738 -0.023 0.000 1.211 180 Q HN 0.281 nan 8.270 nan 0.000 0.564 181 P HA 0.063 nan 4.420 nan 0.000 0.268 181 P C 0.325 177.658 177.300 0.054 0.000 1.204 181 P CA 0.843 63.995 63.100 0.085 0.000 0.768 181 P CB 0.332 32.064 31.700 0.053 0.000 0.842 182 G N 1.353 110.189 108.800 0.059 0.000 2.176 182 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.253 182 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.253 182 G C 0.421 175.343 174.900 0.036 0.000 0.979 182 G CA -0.044 45.080 45.100 0.040 0.000 0.641 182 G HN 0.836 nan 8.290 nan 0.000 0.530 183 A N -0.450 122.398 122.820 0.045 0.000 2.445 183 A HA 0.651 4.971 4.320 -0.000 0.000 0.242 183 A C 0.359 177.964 177.584 0.035 0.000 1.075 183 A CA 0.616 52.677 52.037 0.039 0.000 0.777 183 A CB 0.981 20.009 19.000 0.047 0.000 1.013 183 A HN 1.216 nan 8.150 nan 0.000 0.493 184 V N 3.993 123.924 119.914 0.028 0.000 2.407 184 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 184 V C -0.665 175.443 176.094 0.024 0.000 1.018 184 V CA -0.404 61.912 62.300 0.026 0.000 0.842 184 V CB 1.246 33.083 31.823 0.023 0.000 0.996 184 V HN 0.654 nan 8.190 nan 0.000 0.426 185 I N 4.028 124.613 120.570 0.026 0.000 2.354 185 I HA 0.623 4.793 4.170 -0.000 0.000 0.286 185 I C 0.994 177.126 176.117 0.026 0.000 1.007 185 I CA -0.171 61.143 61.300 0.024 0.000 1.167 185 I CB 0.597 38.611 38.000 0.024 0.000 1.320 185 I HN 0.901 nan 8.210 nan 0.000 0.458 186 G N 4.395 113.211 108.800 0.026 0.000 2.141 186 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.195 186 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.195 186 G C 0.196 175.116 174.900 0.032 0.000 1.012 186 G CA 0.063 45.183 45.100 0.032 0.000 0.696 186 G HN 0.755 nan 8.290 nan 0.000 0.508 187 S N -1.032 114.683 115.700 0.024 0.000 2.579 187 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 187 S C 1.123 175.718 174.600 -0.009 0.000 1.345 187 S CA -0.048 58.163 58.200 0.019 0.000 1.031 187 S CB 1.643 64.855 63.200 0.020 0.000 0.892 187 S HN 1.493 nan 8.310 nan 0.000 0.529 188 C N 3.495 122.776 119.300 -0.032 0.000 2.648 188 C HA 0.545 5.005 4.460 -0.000 0.000 0.419 188 C C 1.384 176.171 174.990 -0.337 0.000 1.352 188 C CA 0.022 58.935 59.018 -0.174 0.000 1.816 188 C CB -1.570 26.120 27.740 -0.084 0.000 2.598 188 C HN 1.018 nan 8.230 nan 0.000 0.598 189 G N 4.253 112.620 108.800 -0.723 0.000 2.614 189 G HA2 0.252 4.212 3.960 -0.000 0.000 0.239 189 G HA3 0.252 4.212 3.960 -0.000 0.000 0.239 189 G C -0.363 174.266 174.900 -0.452 0.000 1.240 189 G CA -0.444 44.364 45.100 -0.487 0.000 0.842 189 G HN 0.831 nan 8.290 nan 0.000 0.584 190 F N 2.098 121.955 119.950 -0.155 0.000 2.659 190 F HA 0.487 5.014 4.527 0.000 0.000 0.360 190 F C 0.839 176.593 175.800 -0.076 0.000 1.218 190 F CA -0.532 57.438 58.000 -0.050 0.000 1.317 190 F CB -0.176 38.893 39.000 0.116 0.000 1.697 190 F HN 0.429 nan 8.300 nan 0.000 0.637 191 G N 2.437 110.883 108.800 -0.590 0.000 2.662 191 G HA2 0.529 4.489 3.960 -0.000 0.000 0.302 191 G HA3 0.529 4.489 3.960 -0.000 0.000 0.302 191 G C -2.068 172.375 174.900 -0.762 0.000 1.389 191 G CA -0.407 44.431 45.100 -0.437 0.000 0.998 191 G HN 0.261 nan 8.290 nan 0.000 0.502 192 Y N -0.220 120.002 120.300 -0.129 0.000 2.615 192 Y HA 0.591 5.141 4.550 -0.000 0.000 0.341 192 Y C 0.186 176.068 175.900 -0.031 0.000 1.089 192 Y CA -1.115 56.936 58.100 -0.082 0.000 1.049 192 Y CB 2.487 40.901 38.460 -0.076 0.000 1.296 192 Y HN 0.555 nan 8.280 nan 0.000 0.470 193 V N -0.929 119.075 119.914 0.151 0.000 2.472 193 V HA 0.666 4.786 4.120 -0.000 0.000 0.290 193 V C -0.300 175.839 176.094 0.076 0.000 1.037 193 V CA -0.749 61.599 62.300 0.081 0.000 0.908 193 V CB 1.067 32.903 31.823 0.022 0.000 0.985 193 V HN 0.785 nan 8.190 nan 0.000 0.454 194 T N 3.439 118.011 114.554 0.030 0.000 2.837 194 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 194 T C -0.002 174.642 174.700 -0.093 0.000 0.984 194 T CA -0.268 61.806 62.100 -0.044 0.000 1.049 194 T CB 1.335 70.190 68.868 -0.022 0.000 0.947 194 T HN 0.999 nan 8.240 nan 0.000 0.472 195 S N 0.814 116.419 115.700 -0.158 0.000 2.570 195 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 195 S C -0.345 174.097 174.600 -0.264 0.000 1.149 195 S CA 0.033 58.122 58.200 -0.185 0.000 0.837 195 S CB 0.922 64.043 63.200 -0.131 0.000 1.124 195 S HN 1.619 nan 8.310 nan 0.000 0.465 196 A N 1.567 124.149 122.820 -0.397 0.000 2.511 196 A HA -0.125 4.195 4.320 -0.000 0.000 0.297 196 A C 0.419 177.736 177.584 -0.444 0.000 1.476 196 A CA 1.285 52.987 52.037 -0.559 0.000 0.757 196 A CB -2.700 16.150 19.000 -0.250 0.000 1.072 196 A HN 1.947 nan 8.150 nan 0.000 0.413 197 F N -3.492 116.422 119.950 -0.059 0.000 2.905 197 F HA -0.071 4.456 4.527 -0.000 0.000 0.291 197 F C 1.654 177.402 175.800 -0.086 0.000 1.002 197 F CA 1.270 59.237 58.000 -0.056 0.000 0.978 197 F CB -1.601 37.377 39.000 -0.036 0.000 1.036 197 F HN 2.126 nan 8.300 nan 0.000 0.820 198 G N -0.708 108.057 108.800 -0.059 0.000 2.176 198 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 198 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 198 G C 0.047 174.645 174.900 -0.503 0.000 0.986 198 G CA -0.045 44.949 45.100 -0.177 0.000 0.643 198 G HN 0.602 nan 8.290 nan 0.000 0.522 199 Q N 0.659 120.225 119.800 -0.389 0.000 2.299 199 Q HA 0.452 4.792 4.340 -0.000 0.000 0.246 199 Q C -0.383 175.296 176.000 -0.535 0.000 0.935 199 Q CA -0.228 55.322 55.803 -0.421 0.000 0.887 199 Q CB 0.687 29.320 28.738 -0.176 0.000 1.223 199 Q HN 0.561 nan 8.270 nan 0.000 0.439 200 H N 2.106 121.127 119.070 -0.082 0.000 2.551 200 H HA 0.288 4.844 4.556 -0.000 0.000 0.321 200 H C -0.581 174.733 175.328 -0.022 0.000 1.028 200 H CA -0.698 55.283 56.048 -0.111 0.000 1.215 200 H CB 0.837 30.386 29.762 -0.355 0.000 1.414 200 H HN 0.209 nan 8.280 nan 0.000 0.480 201 K N 2.268 122.773 120.400 0.174 0.000 2.211 201 K HA 0.112 4.432 4.320 -0.000 0.000 0.275 201 K C 0.052 176.872 176.600 0.368 0.000 1.024 201 K CA -0.750 55.663 56.287 0.210 0.000 0.887 201 K CB 1.371 33.932 32.500 0.102 0.000 1.084 201 K HN 0.667 nan 8.250 nan 0.000 0.463 202 H N 2.414 121.659 119.070 0.291 0.000 3.034 202 H HA 0.071 4.627 4.556 0.000 0.000 0.324 202 H C -0.691 174.671 175.328 0.057 0.000 1.015 202 H CA 0.485 56.667 56.048 0.222 0.000 1.429 202 H CB 0.227 30.094 29.762 0.175 0.000 1.429 202 H HN 0.372 nan 8.280 nan 0.000 0.585 203 L N 5.348 126.250 121.223 -0.535 0.000 2.322 203 L HA 0.334 4.674 4.340 -0.000 0.000 0.281 203 L C 0.191 176.757 176.870 -0.507 0.000 1.014 203 L CA -0.957 53.642 54.840 -0.400 0.000 0.815 203 L CB 1.606 43.473 42.059 -0.319 0.000 1.247 203 L HN 0.605 nan 8.230 nan 0.000 0.421 204 K N 1.442 121.698 120.400 -0.239 0.000 2.412 204 K HA 0.176 4.496 4.320 -0.000 0.000 0.281 204 K C -0.884 175.666 176.600 -0.083 0.000 1.027 204 K CA -0.136 56.112 56.287 -0.066 0.000 0.989 204 K CB 0.281 32.796 32.500 0.024 0.000 0.935 204 K HN 0.380 nan 8.250 nan 0.000 0.475 205 H N 3.169 122.178 119.070 -0.102 0.000 2.556 205 H HA 0.200 4.756 4.556 0.000 0.000 0.310 205 H C 0.141 175.465 175.328 -0.006 0.000 1.057 205 H CA -0.236 55.771 56.048 -0.069 0.000 1.264 205 H CB 0.667 30.374 29.762 -0.091 0.000 1.404 205 H HN 0.428 nan 8.280 nan 0.000 0.462 206 L N 2.422 123.681 121.223 0.059 0.000 2.906 206 L HA 0.319 4.659 4.340 -0.000 0.000 0.255 206 L C 1.389 178.321 176.870 0.103 0.000 1.166 206 L CA -0.178 54.703 54.840 0.069 0.000 0.977 206 L CB 0.521 42.605 42.059 0.041 0.000 1.313 206 L HN 0.631 nan 8.230 nan 0.000 0.549 207 G N 0.503 109.376 108.800 0.122 0.000 2.606 207 G HA2 0.229 4.189 3.960 -0.000 0.000 0.252 207 G HA3 0.229 4.189 3.960 -0.000 0.000 0.252 207 G C -0.057 174.951 174.900 0.180 0.000 1.206 207 G CA -0.354 44.864 45.100 0.197 0.000 0.861 207 G HN 0.071 nan 8.290 nan 0.000 0.561 208 K N -1.226 119.307 120.400 0.221 0.000 2.179 208 K HA 0.550 4.870 4.320 -0.000 0.000 0.238 208 K C -0.708 175.905 176.600 0.021 0.000 1.033 208 K CA -0.683 55.580 56.287 -0.041 0.000 0.926 208 K CB 1.472 33.726 32.500 -0.409 0.000 1.151 208 K HN 0.177 nan 8.250 nan 0.000 0.492 209 V N 1.920 121.821 119.914 -0.022 0.000 2.540 209 V HA 0.375 4.495 4.120 -0.000 0.000 0.302 209 V C -0.454 175.616 176.094 -0.039 0.000 1.035 209 V CA -0.783 61.515 62.300 -0.003 0.000 0.873 209 V CB 1.356 33.184 31.823 0.009 0.000 0.992 209 V HN 0.534 nan 8.190 nan 0.000 0.428 210 I N 5.577 126.131 120.570 -0.027 0.000 2.355 210 I HA 0.454 4.624 4.170 -0.000 0.000 0.288 210 I C -0.777 175.327 176.117 -0.022 0.000 0.999 210 I CA -0.407 60.870 61.300 -0.038 0.000 1.163 210 I CB 1.526 39.502 38.000 -0.040 0.000 1.316 210 I HN 0.333 nan 8.210 nan 0.000 0.454 211 I N 6.386 126.944 120.570 -0.020 0.000 2.359 211 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 211 I C 0.562 176.669 176.117 -0.017 0.000 1.018 211 I CA -0.327 60.964 61.300 -0.015 0.000 1.173 211 I CB 0.858 38.856 38.000 -0.003 0.000 1.326 211 I HN 0.660 nan 8.210 nan 0.000 0.462 212 E N 3.719 123.903 120.200 -0.026 0.000 2.620 212 E HA 0.104 4.454 4.350 -0.000 0.000 0.255 212 E C -0.521 176.068 176.600 -0.020 0.000 1.346 212 E CA -0.670 55.713 56.400 -0.028 0.000 1.013 212 E CB 0.810 30.483 29.700 -0.046 0.000 1.131 212 E HN 0.390 nan 8.360 nan 0.000 0.608 213 D N 1.463 121.853 120.400 -0.017 0.000 2.414 213 D HA -0.006 4.634 4.640 -0.000 0.000 0.242 213 D C -0.240 176.060 176.300 0.001 0.000 1.129 213 D CA 0.587 54.586 54.000 -0.001 0.000 0.885 213 D CB 0.346 41.148 40.800 0.003 0.000 1.198 213 D HN 0.342 nan 8.370 nan 0.000 0.437 214 D N -0.393 120.018 120.400 0.018 0.000 3.041 214 D HA -0.155 4.485 4.640 -0.000 0.000 0.220 214 D C -0.351 175.961 176.300 0.021 0.000 1.157 214 D CA 0.416 54.431 54.000 0.026 0.000 0.876 214 D CB -1.252 39.569 40.800 0.036 0.000 1.107 214 D HN 0.105 nan 8.370 nan 0.000 0.422 215 V N 0.491 120.413 119.914 0.012 0.000 2.607 215 V HA 0.284 4.404 4.120 -0.000 0.000 0.289 215 V C 0.716 176.826 176.094 0.027 0.000 1.053 215 V CA 0.088 62.392 62.300 0.007 0.000 0.996 215 V CB 1.893 33.712 31.823 -0.007 0.000 0.995 215 V HN -0.012 nan 8.190 nan 0.000 0.476 216 E N 3.558 123.774 120.200 0.026 0.000 2.238 216 E HA 0.688 5.038 4.350 -0.000 0.000 0.267 216 E C -1.410 175.210 176.600 0.033 0.000 0.887 216 E CA -0.613 55.811 56.400 0.040 0.000 0.769 216 E CB 2.604 32.328 29.700 0.040 0.000 1.187 216 E HN 0.510 nan 8.360 nan 0.000 0.416 217 I N 1.437 122.034 120.570 0.046 0.000 2.533 217 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 217 I C 0.540 176.682 176.117 0.041 0.000 1.056 217 I CA -0.638 60.684 61.300 0.036 0.000 1.057 217 I CB 2.074 40.095 38.000 0.036 0.000 1.240 217 I HN 0.547 nan 8.210 nan 0.000 0.423 218 G N 3.092 111.907 108.800 0.025 0.000 2.535 218 G HA2 0.642 4.602 3.960 -0.000 0.000 0.282 218 G HA3 0.642 4.602 3.960 -0.000 0.000 0.282 218 G C -0.335 174.574 174.900 0.016 0.000 1.350 218 G CA -0.563 44.547 45.100 0.016 0.000 1.039 218 G HN 0.791 nan 8.290 nan 0.000 0.509 219 A N -0.523 122.298 122.820 0.003 0.000 2.440 219 A HA 0.425 4.745 4.320 -0.000 0.000 0.251 219 A C 1.028 178.617 177.584 0.008 0.000 1.089 219 A CA 0.193 52.232 52.037 0.003 0.000 0.779 219 A CB -0.119 18.873 19.000 -0.012 0.000 1.022 219 A HN 0.910 nan 8.150 nan 0.000 0.492 220 N N -0.134 118.574 118.700 0.015 0.000 2.732 220 N HA -0.140 4.600 4.740 -0.000 0.000 0.250 220 N C 0.104 175.619 175.510 0.010 0.000 1.097 220 N CA 1.800 54.858 53.050 0.013 0.000 0.812 220 N CB -1.766 36.725 38.487 0.008 0.000 1.148 220 N HN 0.732 nan 8.380 nan 0.000 0.572 221 T N 1.048 115.609 114.554 0.011 0.000 2.901 221 T HA 0.328 4.678 4.350 -0.000 0.000 0.301 221 T C 0.813 175.518 174.700 0.009 0.000 1.012 221 T CA 0.380 62.485 62.100 0.008 0.000 1.135 221 T CB 0.826 69.699 68.868 0.009 0.000 0.936 221 T HN 0.330 nan 8.240 nan 0.000 0.539 222 T N 1.312 115.868 114.554 0.003 0.000 2.807 222 T HA 0.720 5.070 4.350 -0.000 0.000 0.279 222 T C -0.462 174.240 174.700 0.003 0.000 0.993 222 T CA -0.861 61.242 62.100 0.005 0.000 0.970 222 T CB 0.500 69.370 68.868 0.002 0.000 0.950 222 T HN 0.431 nan 8.240 nan 0.000 0.441 223 I N 2.871 123.446 120.570 0.008 0.000 2.439 223 I HA 0.308 4.478 4.170 -0.000 0.000 0.283 223 I C -0.685 175.441 176.117 0.014 0.000 1.023 223 I CA -0.912 60.391 61.300 0.006 0.000 1.100 223 I CB 1.584 39.588 38.000 0.006 0.000 1.238 223 I HN 0.594 nan 8.210 nan 0.000 0.445 224 D N 6.180 126.590 120.400 0.018 0.000 2.345 224 D HA 0.184 4.824 4.640 -0.000 0.000 0.247 224 D C 0.288 176.617 176.300 0.050 0.000 1.108 224 D CA -0.232 53.786 54.000 0.029 0.000 0.894 224 D CB 0.978 41.805 40.800 0.045 0.000 1.203 224 D HN 0.457 nan 8.370 nan 0.000 0.430 225 R N 0.535 121.069 120.500 0.056 0.000 2.560 225 R HA 0.579 4.919 4.340 -0.000 0.000 0.270 225 R C 0.537 176.933 176.300 0.160 0.000 1.074 225 R CA -0.833 55.322 56.100 0.093 0.000 1.140 225 R CB 0.310 30.666 30.300 0.094 0.000 1.073 225 R HN 0.307 nan 8.270 nan 0.000 0.527 226 G N 0.617 109.500 108.800 0.139 0.000 2.606 226 G HA2 0.026 3.986 3.960 -0.000 0.000 0.252 226 G HA3 0.026 3.986 3.960 -0.000 0.000 0.252 226 G C 0.380 175.343 174.900 0.104 0.000 1.206 226 G CA -0.678 44.491 45.100 0.116 0.000 0.861 226 G HN 0.797 nan 8.290 nan 0.000 0.561 227 R N 0.293 120.747 120.500 -0.076 0.000 2.081 227 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 227 R C 1.493 177.784 176.300 -0.015 0.000 1.131 227 R CA 2.188 58.084 56.100 -0.340 0.000 0.960 227 R CB -0.155 29.901 30.300 -0.405 0.000 0.856 227 R HN 0.721 nan 8.270 nan 0.000 0.436 228 F N -3.041 116.846 119.950 -0.104 0.000 2.995 228 F HA 0.497 5.024 4.527 0.000 0.000 0.382 228 F C -0.267 175.474 175.800 -0.099 0.000 1.019 228 F CA -0.948 57.006 58.000 -0.077 0.000 1.078 228 F CB 0.179 39.122 39.000 -0.095 0.000 1.192 228 F HN -0.349 nan 8.300 nan 0.000 0.553 229 K N 1.305 121.321 120.400 -0.640 0.000 2.185 229 K HA 0.343 4.663 4.320 -0.000 0.000 0.240 229 K C -0.722 175.683 176.600 -0.326 0.000 0.983 229 K CA -0.688 55.237 56.287 -0.603 0.000 0.873 229 K CB 0.922 33.031 32.500 -0.652 0.000 1.118 229 K HN 0.075 nan 8.250 nan 0.000 0.441 230 H N -0.097 118.909 119.070 -0.107 0.000 2.481 230 H HA 0.208 4.764 4.556 -0.000 0.000 0.339 230 H C -0.130 175.159 175.328 -0.065 0.000 1.131 230 H CA -0.421 55.590 56.048 -0.062 0.000 1.301 230 H CB 0.830 30.569 29.762 -0.038 0.000 1.476 230 H HN 0.329 nan 8.280 nan 0.000 0.529 231 S N 1.573 117.324 115.700 0.085 0.000 2.548 231 S HA 0.325 4.795 4.470 -0.000 0.000 0.277 231 S C 0.258 174.879 174.600 0.035 0.000 1.315 231 S CA -0.687 57.530 58.200 0.028 0.000 1.050 231 S CB 0.552 63.763 63.200 0.020 0.000 0.918 231 S HN 0.310 nan 8.310 nan 0.000 0.497 232 V N 3.402 123.319 119.914 0.005 0.000 2.735 232 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 232 V C -0.596 175.482 176.094 -0.026 0.000 1.061 232 V CA -0.747 61.552 62.300 -0.003 0.000 0.913 232 V CB 2.038 33.860 31.823 -0.002 0.000 1.005 232 V HN 0.622 nan 8.190 nan 0.000 0.428 233 V N 4.406 124.302 119.914 -0.030 0.000 2.380 233 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 233 V C 0.269 176.328 176.094 -0.058 0.000 1.015 233 V CA -0.663 61.611 62.300 -0.044 0.000 0.834 233 V CB 1.329 33.132 31.823 -0.034 0.000 1.009 233 V HN 0.815 nan 8.190 nan 0.000 0.428 234 R N 1.943 122.392 120.500 -0.084 0.000 2.726 234 R HA 0.287 4.627 4.340 -0.000 0.000 0.272 234 R C 0.368 176.576 176.300 -0.154 0.000 1.097 234 R CA -0.555 55.477 56.100 -0.112 0.000 1.198 234 R CB 0.679 30.898 30.300 -0.134 0.000 1.114 234 R HN 0.664 nan 8.270 nan 0.000 0.550 235 E N 0.219 120.311 120.200 -0.180 0.000 2.708 235 E HA -0.170 4.180 4.350 -0.000 0.000 0.260 235 E C 0.773 177.192 176.600 -0.302 0.000 0.937 235 E CA 1.291 57.571 56.400 -0.200 0.000 0.953 235 E CB 0.203 29.786 29.700 -0.195 0.000 0.915 235 E HN 0.865 nan 8.360 nan 0.000 0.487 236 G N 3.058 111.789 108.800 -0.116 0.000 2.189 236 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 236 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 236 G C 0.403 175.301 174.900 -0.003 0.000 0.975 236 G CA 0.453 45.557 45.100 0.008 0.000 0.644 236 G HN 0.500 nan 8.290 nan 0.000 0.537 237 S N 1.175 116.826 115.700 -0.081 0.000 2.572 237 S HA 0.523 4.993 4.470 -0.000 0.000 0.279 237 S C 0.281 174.872 174.600 -0.015 0.000 1.341 237 S CA 0.035 58.203 58.200 -0.053 0.000 1.043 237 S CB 1.018 64.169 63.200 -0.081 0.000 0.887 237 S HN 0.385 nan 8.310 nan 0.000 0.516 238 K N 2.461 122.860 120.400 -0.003 0.000 2.324 238 K HA 0.584 4.904 4.320 -0.000 0.000 0.253 238 K C -0.894 175.708 176.600 0.004 0.000 0.932 238 K CA -0.339 55.953 56.287 0.008 0.000 0.799 238 K CB 1.721 34.232 32.500 0.018 0.000 1.154 238 K HN 0.503 nan 8.250 nan 0.000 0.425 239 I N 1.443 122.017 120.570 0.006 0.000 2.534 239 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 239 I C 0.019 176.140 176.117 0.008 0.000 1.077 239 I CA -0.801 60.501 61.300 0.003 0.000 1.051 239 I CB 2.133 40.133 38.000 -0.001 0.000 1.234 239 I HN 0.506 nan 8.210 nan 0.000 0.425 240 D N 4.077 124.480 120.400 0.006 0.000 2.469 240 D HA 0.220 4.860 4.640 -0.000 0.000 0.278 240 D C -0.140 176.162 176.300 0.004 0.000 1.231 240 D CA -0.166 53.837 54.000 0.006 0.000 1.075 240 D CB 0.703 41.507 40.800 0.006 0.000 1.121 240 D HN 0.322 nan 8.370 nan 0.000 0.571 241 N N 0.224 118.926 118.700 0.002 0.000 2.508 241 N HA 0.159 4.899 4.740 -0.000 0.000 0.264 241 N C -0.144 175.366 175.510 0.000 0.000 1.216 241 N CA -0.265 52.785 53.050 0.001 0.000 0.943 241 N CB 0.377 38.863 38.487 -0.002 0.000 1.113 241 N HN 0.324 nan 8.380 nan 0.000 0.447 242 L N -0.178 121.045 121.223 0.000 0.000 3.730 242 L HA -0.175 4.165 4.340 -0.000 0.000 0.410 242 L C -1.134 175.733 176.870 -0.006 0.000 1.234 242 L CA 0.483 55.321 54.840 -0.003 0.000 0.911 242 L CB -1.991 40.066 42.059 -0.003 0.000 1.942 242 L HN 0.326 nan 8.230 nan 0.000 0.860 243 V N 0.021 119.931 119.914 -0.006 0.000 2.472 243 V HA 0.559 4.679 4.120 -0.000 0.000 0.290 243 V C 0.582 176.667 176.094 -0.014 0.000 1.037 243 V CA -0.660 61.635 62.300 -0.010 0.000 0.908 243 V CB 1.907 33.725 31.823 -0.008 0.000 0.985 243 V HN 0.399 nan 8.190 nan 0.000 0.454 244 Q N 4.573 124.361 119.800 -0.021 0.000 2.296 244 Q HA 0.445 4.785 4.340 -0.000 0.000 0.257 244 Q C -1.193 174.790 176.000 -0.029 0.000 0.942 244 Q CA -0.067 55.721 55.803 -0.026 0.000 0.939 244 Q CB 0.992 29.708 28.738 -0.037 0.000 1.198 244 Q HN 0.554 nan 8.270 nan 0.000 0.429 245 I N 3.786 124.340 120.570 -0.026 0.000 2.389 245 I HA 0.568 4.738 4.170 -0.000 0.000 0.288 245 I C 0.088 176.183 176.117 -0.036 0.000 0.999 245 I CA -0.621 60.657 61.300 -0.035 0.000 1.129 245 I CB 0.590 38.574 38.000 -0.028 0.000 1.288 245 I HN 0.819 nan 8.210 nan 0.000 0.444 246 A N 6.718 129.498 122.820 -0.067 0.000 2.301 246 A HA 0.405 4.725 4.320 -0.000 0.000 0.287 246 A C 0.283 177.814 177.584 -0.087 0.000 1.274 246 A CA -0.406 51.589 52.037 -0.071 0.000 0.865 246 A CB 0.176 19.097 19.000 -0.131 0.000 1.324 246 A HN 0.808 nan 8.150 nan 0.000 0.508 247 H N -0.463 118.597 119.070 -0.017 0.000 2.899 247 H HA 0.226 4.782 4.556 -0.000 0.000 0.303 247 H C 0.080 175.375 175.328 -0.055 0.000 1.042 247 H CA 0.864 56.905 56.048 -0.012 0.000 1.479 247 H CB 0.566 30.353 29.762 0.042 0.000 1.493 247 H HN 0.799 nan 8.280 nan 0.000 0.534 248 Q N 1.616 121.405 119.800 -0.018 0.000 2.464 248 Q HA -0.152 4.188 4.340 -0.000 0.000 0.246 248 Q C -1.217 174.697 176.000 -0.144 0.000 0.763 248 Q CA 0.391 56.141 55.803 -0.088 0.000 1.233 248 Q CB -0.954 27.729 28.738 -0.092 0.000 1.361 248 Q HN 0.594 nan 8.270 nan 0.000 0.699 249 V N 1.845 121.677 119.914 -0.136 0.000 2.572 249 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 249 V C 0.369 176.414 176.094 -0.082 0.000 1.039 249 V CA 0.774 63.000 62.300 -0.123 0.000 1.055 249 V CB 1.386 33.143 31.823 -0.110 0.000 0.969 249 V HN 0.263 nan 8.190 nan 0.000 0.482 250 E N 4.018 124.169 120.200 -0.081 0.000 2.151 250 E HA 0.575 4.925 4.350 -0.000 0.000 0.275 250 E C -1.374 175.188 176.600 -0.065 0.000 0.936 250 E CA -0.413 55.949 56.400 -0.064 0.000 0.777 250 E CB 1.777 31.441 29.700 -0.062 0.000 1.108 250 E HN 0.434 nan 8.360 nan 0.000 0.401 251 V N 4.821 124.697 119.914 -0.062 0.000 2.407 251 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 251 V C 0.823 176.866 176.094 -0.085 0.000 1.018 251 V CA -0.360 61.898 62.300 -0.069 0.000 0.842 251 V CB 1.404 33.189 31.823 -0.062 0.000 0.996 251 V HN 0.857 nan 8.190 nan 0.000 0.426 252 G N 3.714 112.457 108.800 -0.096 0.000 2.529 252 G HA2 0.268 4.228 3.960 -0.000 0.000 0.277 252 G HA3 0.268 4.228 3.960 -0.000 0.000 0.277 252 G C -0.165 174.622 174.900 -0.188 0.000 1.383 252 G CA -0.375 44.652 45.100 -0.123 0.000 1.050 252 G HN 0.662 nan 8.290 nan 0.000 0.526 253 Q N -0.525 119.119 119.800 -0.261 0.000 2.299 253 Q HA 0.215 4.555 4.340 -0.000 0.000 0.246 253 Q C -0.209 175.468 176.000 -0.539 0.000 0.935 253 Q CA -0.477 55.044 55.803 -0.471 0.000 0.887 253 Q CB 0.634 29.034 28.738 -0.563 0.000 1.223 253 Q HN 0.678 nan 8.270 nan 0.000 0.439 254 H N -1.029 117.894 119.070 -0.245 0.000 2.690 254 H HA -0.148 4.408 4.556 -0.000 0.000 0.309 254 H C -0.639 174.543 175.328 -0.243 0.000 1.138 254 H CA 0.622 56.514 56.048 -0.260 0.000 1.142 254 H CB -1.827 27.711 29.762 -0.372 0.000 1.410 254 H HN 0.386 nan 8.280 nan 0.000 0.409 255 S N 0.007 115.633 115.700 -0.123 0.000 2.693 255 S HA 0.739 5.209 4.470 -0.000 0.000 0.276 255 S C 0.883 175.467 174.600 -0.026 0.000 1.192 255 S CA -0.716 57.440 58.200 -0.073 0.000 0.994 255 S CB 1.829 64.977 63.200 -0.087 0.000 1.012 255 S HN 0.258 nan 8.310 nan 0.000 0.550 256 M N 2.122 121.718 119.600 -0.008 0.000 2.326 256 M HA 0.499 4.979 4.480 -0.000 0.000 0.292 256 M C -1.658 174.645 176.300 0.004 0.000 1.081 256 M CA -0.168 55.135 55.300 0.006 0.000 0.919 256 M CB 1.693 34.308 32.600 0.024 0.000 1.634 256 M HN 0.436 nan 8.290 nan 0.000 0.451 257 I N 2.991 123.562 120.570 0.001 0.000 2.478 257 I HA 0.479 4.649 4.170 -0.000 0.000 0.287 257 I C -0.423 175.697 176.117 0.005 0.000 1.042 257 I CA -0.941 60.359 61.300 0.000 0.000 1.067 257 I CB 2.055 40.050 38.000 -0.009 0.000 1.233 257 I HN 0.321 nan 8.210 nan 0.000 0.431 258 V N 4.371 124.290 119.914 0.008 0.000 2.863 258 V HA 0.502 4.622 4.120 -0.000 0.000 0.307 258 V C 0.882 176.981 176.094 0.007 0.000 1.061 258 V CA -0.763 61.544 62.300 0.011 0.000 1.024 258 V CB 1.699 33.531 31.823 0.016 0.000 1.049 258 V HN 0.867 nan 8.190 nan 0.000 0.471 259 A N 2.250 125.075 122.820 0.007 0.000 2.603 259 A HA 0.135 4.455 4.320 -0.000 0.000 0.235 259 A C 0.957 178.542 177.584 0.003 0.000 1.035 259 A CA 0.932 52.972 52.037 0.004 0.000 0.755 259 A CB -0.571 18.432 19.000 0.004 0.000 0.954 259 A HN 1.114 nan 8.150 nan 0.000 0.511 260 Q N -1.024 118.776 119.800 -0.001 0.000 2.324 260 Q HA -0.271 4.069 4.340 -0.000 0.000 0.200 260 Q C 0.667 176.664 176.000 -0.004 0.000 0.645 260 Q CA 0.840 56.641 55.803 -0.003 0.000 1.377 260 Q CB -2.454 26.283 28.738 -0.001 0.000 1.486 260 Q HN 1.694 nan 8.270 nan 0.000 0.796 261 A N 0.596 123.415 122.820 -0.002 0.000 2.492 261 A HA 0.547 4.867 4.320 -0.000 0.000 0.236 261 A C 0.727 178.303 177.584 -0.013 0.000 1.078 261 A CA 0.869 52.904 52.037 -0.004 0.000 0.773 261 A CB 0.360 19.358 19.000 -0.002 0.000 1.023 261 A HN 0.437 nan 8.150 nan 0.000 0.504 262 G N -0.590 108.200 108.800 -0.017 0.000 2.638 262 G HA2 0.577 4.537 3.960 -0.000 0.000 0.302 262 G HA3 0.577 4.537 3.960 -0.000 0.000 0.302 262 G C -1.303 173.578 174.900 -0.031 0.000 1.365 262 G CA -0.485 44.599 45.100 -0.026 0.000 0.987 262 G HN 0.572 nan 8.290 nan 0.000 0.495 263 I N 1.507 122.051 120.570 -0.042 0.000 2.436 263 I HA 0.588 4.758 4.170 -0.000 0.000 0.289 263 I C 0.725 176.797 176.117 -0.075 0.000 1.010 263 I CA -0.489 60.778 61.300 -0.056 0.000 1.098 263 I CB 1.972 39.934 38.000 -0.062 0.000 1.266 263 I HN 0.670 nan 8.210 nan 0.000 0.434 264 A N 4.022 126.796 122.820 -0.077 0.000 2.259 264 A HA 0.741 5.061 4.320 -0.000 0.000 0.278 264 A C 0.678 178.140 177.584 -0.203 0.000 1.107 264 A CA -0.131 51.850 52.037 -0.093 0.000 0.828 264 A CB -0.070 18.908 19.000 -0.036 0.000 1.111 264 A HN 0.821 nan 8.150 nan 0.000 0.498 265 G N -1.155 107.454 108.800 -0.319 0.000 2.432 265 G HA2 0.427 4.387 3.960 -0.000 0.000 0.239 265 G HA3 0.427 4.387 3.960 -0.000 0.000 0.239 265 G C 0.577 175.118 174.900 -0.598 0.000 1.291 265 G CA 0.774 45.446 45.100 -0.713 0.000 0.863 265 G HN 1.672 nan 8.290 nan 0.000 0.560 266 S N -0.543 114.834 115.700 -0.538 0.000 3.450 266 S HA -0.173 4.297 4.470 -0.000 0.000 0.288 266 S C 0.732 175.124 174.600 -0.347 0.000 1.256 266 S CA 1.045 58.960 58.200 -0.476 0.000 0.910 266 S CB -1.434 61.286 63.200 -0.801 0.000 1.090 266 S HN 1.004 nan 8.310 nan 0.000 0.630 267 T N 1.744 116.148 114.554 -0.251 0.000 2.867 267 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 267 T C -0.093 174.536 174.700 -0.117 0.000 1.000 267 T CA -0.373 61.635 62.100 -0.154 0.000 1.042 267 T CB 1.203 69.996 68.868 -0.126 0.000 0.973 267 T HN 0.123 nan 8.240 nan 0.000 0.465 268 K N 2.306 122.655 120.400 -0.085 0.000 2.182 268 K HA 0.643 4.963 4.320 -0.000 0.000 0.262 268 K C -0.951 175.612 176.600 -0.061 0.000 0.957 268 K CA -0.364 55.881 56.287 -0.069 0.000 0.842 268 K CB 1.268 33.735 32.500 -0.054 0.000 1.099 268 K HN 0.384 nan 8.250 nan 0.000 0.438 269 I N 2.069 122.603 120.570 -0.061 0.000 2.406 269 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 269 I C 0.761 176.843 176.117 -0.058 0.000 0.999 269 I CA -0.293 60.972 61.300 -0.058 0.000 1.124 269 I CB 1.995 39.960 38.000 -0.059 0.000 1.289 269 I HN 0.692 nan 8.210 nan 0.000 0.441 270 G N 4.780 113.550 108.800 -0.050 0.000 2.583 270 G HA2 0.131 4.091 3.960 -0.000 0.000 0.275 270 G HA3 0.131 4.091 3.960 -0.000 0.000 0.275 270 G C -0.092 174.759 174.900 -0.081 0.000 1.342 270 G CA -0.546 44.525 45.100 -0.048 0.000 1.030 270 G HN 0.591 nan 8.290 nan 0.000 0.520 271 N N -0.150 118.496 118.700 -0.090 0.000 2.524 271 N HA 0.202 4.942 4.740 -0.000 0.000 0.283 271 N C -0.199 175.183 175.510 -0.214 0.000 1.142 271 N CA -0.325 52.619 53.050 -0.177 0.000 0.984 271 N CB 0.542 38.952 38.487 -0.127 0.000 1.155 271 N HN 0.601 nan 8.380 nan 0.000 0.467 272 H N -1.869 117.097 119.070 -0.172 0.000 2.826 272 H HA -0.118 4.438 4.556 -0.000 0.000 0.306 272 H C -0.745 174.481 175.328 -0.170 0.000 1.235 272 H CA 0.238 56.148 56.048 -0.229 0.000 1.150 272 H CB -1.806 27.599 29.762 -0.595 0.000 1.409 272 H HN 0.147 nan 8.280 nan 0.000 0.420 273 V N 1.566 121.459 119.914 -0.034 0.000 2.612 273 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 273 V C 1.020 177.126 176.094 0.019 0.000 1.046 273 V CA -0.545 61.755 62.300 -0.001 0.000 0.946 273 V CB 2.750 34.558 31.823 -0.025 0.000 1.003 273 V HN 0.216 nan 8.190 nan 0.000 0.459 274 I N 4.916 125.511 120.570 0.040 0.000 2.418 274 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 274 I C -0.848 175.290 176.117 0.036 0.000 1.008 274 I CA -0.342 60.981 61.300 0.039 0.000 1.104 274 I CB 1.902 39.934 38.000 0.053 0.000 1.264 274 I HN 0.407 nan 8.210 nan 0.000 0.438 275 I N 5.408 125.992 120.570 0.023 0.000 2.354 275 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 275 I C 0.909 177.041 176.117 0.024 0.000 1.007 275 I CA -0.345 60.967 61.300 0.021 0.000 1.167 275 I CB 1.614 39.617 38.000 0.005 0.000 1.320 275 I HN 0.620 nan 8.210 nan 0.000 0.458 276 G N 3.938 112.759 108.800 0.034 0.000 2.653 276 G HA2 0.387 4.347 3.960 -0.000 0.000 0.265 276 G HA3 0.387 4.347 3.960 -0.000 0.000 0.265 276 G C 0.393 175.309 174.900 0.025 0.000 1.237 276 G CA -0.412 44.707 45.100 0.033 0.000 0.946 276 G HN 0.722 nan 8.290 nan 0.000 0.522 277 G N -1.710 107.104 108.800 0.024 0.000 2.432 277 G HA2 0.363 4.323 3.960 -0.000 0.000 0.239 277 G HA3 0.363 4.323 3.960 -0.000 0.000 0.239 277 G C 0.521 175.431 174.900 0.017 0.000 1.291 277 G CA 0.493 45.604 45.100 0.018 0.000 0.863 277 G HN 0.857 nan 8.290 nan 0.000 0.560 278 Q N -1.115 118.692 119.800 0.011 0.000 2.284 278 Q HA -0.272 4.068 4.340 -0.000 0.000 0.205 278 Q C 1.207 177.214 176.000 0.011 0.000 0.682 278 Q CA 0.674 56.482 55.803 0.009 0.000 1.401 278 Q CB -1.779 26.965 28.738 0.011 0.000 1.643 278 Q HN 1.111 nan 8.270 nan 0.000 0.717 279 A N 0.396 123.226 122.820 0.015 0.000 2.475 279 A HA 0.546 4.866 4.320 -0.000 0.000 0.239 279 A C 0.740 178.327 177.584 0.006 0.000 1.087 279 A CA 0.786 52.833 52.037 0.017 0.000 0.779 279 A CB 0.384 19.397 19.000 0.023 0.000 1.036 279 A HN 0.436 nan 8.150 nan 0.000 0.506 280 G N -0.552 108.251 108.800 0.005 0.000 2.701 280 G HA2 0.568 4.528 3.960 -0.000 0.000 0.300 280 G HA3 0.568 4.528 3.960 -0.000 0.000 0.300 280 G C -1.077 173.819 174.900 -0.006 0.000 1.410 280 G CA -0.492 44.606 45.100 -0.003 0.000 1.014 280 G HN 0.649 nan 8.290 nan 0.000 0.509 281 I N 2.334 122.895 120.570 -0.016 0.000 2.418 281 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 281 I C 1.008 177.112 176.117 -0.021 0.000 1.008 281 I CA -0.803 60.484 61.300 -0.022 0.000 1.104 281 I CB 2.159 40.138 38.000 -0.035 0.000 1.264 281 I HN 0.626 nan 8.210 nan 0.000 0.438 282 T N 2.441 116.990 114.554 -0.008 0.000 2.663 282 T HA 0.278 4.628 4.350 -0.000 0.000 0.325 282 T C 0.632 175.328 174.700 -0.006 0.000 1.059 282 T CA -0.533 61.571 62.100 0.006 0.000 1.039 282 T CB 0.557 69.442 68.868 0.028 0.000 0.996 282 T HN 0.675 nan 8.240 nan 0.000 0.539 283 G N -1.539 107.274 108.800 0.021 0.000 2.476 283 G HA2 0.432 4.392 3.960 -0.000 0.000 0.286 283 G HA3 0.432 4.392 3.960 -0.000 0.000 0.286 283 G C -0.054 174.889 174.900 0.072 0.000 1.177 283 G CA -0.689 44.399 45.100 -0.020 0.000 0.870 283 G HN 0.997 nan 8.290 nan 0.000 0.528 284 H N -1.910 117.139 119.070 -0.035 0.000 2.969 284 H HA -0.199 4.357 4.556 -0.000 0.000 0.269 284 H C 0.401 175.717 175.328 -0.020 0.000 1.230 284 H CA 1.389 57.424 56.048 -0.021 0.000 1.123 284 H CB -1.961 27.801 29.762 0.000 0.000 1.289 284 H HN 0.746 nan 8.280 nan 0.000 0.364 285 I N -3.303 117.282 120.570 0.025 0.000 3.457 285 I HA 0.673 4.843 4.170 -0.000 0.000 0.307 285 I C 0.007 176.110 176.117 -0.024 0.000 1.138 285 I CA -1.107 60.198 61.300 0.008 0.000 0.974 285 I CB 2.697 40.699 38.000 0.002 0.000 1.324 285 I HN 0.096 nan 8.210 nan 0.000 0.485 286 C N 2.763 122.047 119.300 -0.027 0.000 2.634 286 C HA 0.782 5.242 4.460 -0.000 0.000 0.313 286 C C -0.974 173.985 174.990 -0.052 0.000 1.198 286 C CA -0.364 58.633 59.018 -0.036 0.000 1.605 286 C CB 1.247 28.973 27.740 -0.023 0.000 2.196 286 C HN 0.600 nan 8.230 nan 0.000 0.486 287 I N 5.063 125.599 120.570 -0.056 0.000 2.410 287 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 287 I C 0.934 177.024 176.117 -0.045 0.000 1.009 287 I CA -0.332 60.925 61.300 -0.071 0.000 1.111 287 I CB 0.566 38.521 38.000 -0.076 0.000 1.262 287 I HN 0.941 nan 8.210 nan 0.000 0.443 288 A N 5.420 128.220 122.820 -0.035 0.000 2.409 288 A HA 0.188 4.508 4.320 -0.000 0.000 0.246 288 A C 0.119 177.719 177.584 0.026 0.000 1.099 288 A CA -0.190 51.852 52.037 0.007 0.000 0.789 288 A CB 0.061 19.080 19.000 0.031 0.000 1.053 288 A HN 0.673 nan 8.150 nan 0.000 0.503 289 D N 0.510 120.944 120.400 0.056 0.000 2.423 289 D HA 0.198 4.838 4.640 -0.000 0.000 0.238 289 D C 0.425 176.813 176.300 0.147 0.000 1.142 289 D CA 1.022 55.056 54.000 0.056 0.000 0.884 289 D CB -0.034 40.843 40.800 0.128 0.000 1.199 289 D HN 0.578 nan 8.370 nan 0.000 0.438 290 H N -1.595 117.546 119.070 0.118 0.000 2.839 290 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 290 H C -0.629 174.764 175.328 0.107 0.000 1.224 290 H CA 0.151 56.265 56.048 0.110 0.000 1.144 290 H CB -1.779 28.029 29.762 0.076 0.000 1.372 290 H HN 0.013 nan 8.280 nan 0.000 0.408 291 V N 1.624 121.632 119.914 0.158 0.000 2.539 291 V HA 0.424 4.544 4.120 -0.000 0.000 0.292 291 V C 0.997 177.179 176.094 0.146 0.000 1.045 291 V CA -0.398 62.001 62.300 0.166 0.000 0.945 291 V CB 2.437 34.294 31.823 0.057 0.000 0.993 291 V HN 0.197 nan 8.190 nan 0.000 0.464 292 I N 4.935 125.622 120.570 0.195 0.000 2.447 292 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 292 I C -0.427 175.795 176.117 0.175 0.000 1.023 292 I CA -0.302 61.083 61.300 0.142 0.000 1.083 292 I CB 1.837 39.899 38.000 0.103 0.000 1.245 292 I HN 0.447 nan 8.210 nan 0.000 0.434 293 M N 6.200 125.874 119.600 0.124 0.000 2.205 293 M HA 0.473 4.953 4.480 -0.000 0.000 0.344 293 M C -0.266 176.095 176.300 0.101 0.000 1.085 293 M CA -0.677 54.701 55.300 0.130 0.000 1.001 293 M CB 1.564 34.211 32.600 0.079 0.000 1.626 293 M HN 0.385 nan 8.290 nan 0.000 0.442 294 M N 1.845 121.516 119.600 0.119 0.000 2.232 294 M HA 0.312 4.792 4.480 -0.000 0.000 0.321 294 M C 0.470 176.815 176.300 0.076 0.000 1.101 294 M CA -0.233 55.124 55.300 0.095 0.000 1.181 294 M CB 0.017 32.696 32.600 0.131 0.000 1.432 294 M HN 0.809 nan 8.290 nan 0.000 0.457 295 A N 1.775 124.631 122.820 0.059 0.000 2.555 295 A HA 0.029 4.349 4.320 -0.000 0.000 0.233 295 A C 0.787 178.401 177.584 0.050 0.000 1.060 295 A CA 0.320 52.385 52.037 0.047 0.000 0.759 295 A CB -0.271 18.752 19.000 0.038 0.000 0.995 295 A HN 0.897 nan 8.150 nan 0.000 0.506 296 Q N -0.979 118.844 119.800 0.038 0.000 2.416 296 Q HA -0.157 4.183 4.340 -0.000 0.000 0.235 296 Q C 0.082 176.106 176.000 0.040 0.000 0.773 296 Q CA 1.178 57.002 55.803 0.034 0.000 1.286 296 Q CB -2.318 26.439 28.738 0.032 0.000 1.556 296 Q HN 0.889 nan 8.270 nan 0.000 0.650 297 T N 0.195 114.779 114.554 0.050 0.000 2.930 297 T HA 0.354 4.704 4.350 -0.000 0.000 0.306 297 T C 0.623 175.345 174.700 0.038 0.000 1.045 297 T CA 0.574 62.708 62.100 0.057 0.000 1.134 297 T CB 1.007 69.921 68.868 0.076 0.000 0.961 297 T HN 0.358 nan 8.240 nan 0.000 0.545 298 G N 1.927 110.749 108.800 0.037 0.000 2.671 298 G HA2 0.518 4.478 3.960 -0.000 0.000 0.318 298 G HA3 0.518 4.478 3.960 -0.000 0.000 0.318 298 G C -0.551 174.363 174.900 0.023 0.000 1.250 298 G CA -0.497 44.618 45.100 0.025 0.000 1.028 298 G HN 0.675 nan 8.290 nan 0.000 0.501 299 V N 2.772 122.692 119.914 0.010 0.000 2.406 299 V HA 0.314 4.434 4.120 -0.000 0.000 0.272 299 V C 1.364 177.458 176.094 -0.000 0.000 1.043 299 V CA 0.332 62.630 62.300 -0.003 0.000 0.915 299 V CB 0.924 32.730 31.823 -0.029 0.000 0.988 299 V HN 0.882 nan 8.190 nan 0.000 0.466 300 T N 1.315 115.872 114.554 0.005 0.000 2.990 300 T HA 0.275 4.625 4.350 -0.000 0.000 0.249 300 T C 0.449 175.154 174.700 0.009 0.000 1.039 300 T CA -0.101 62.006 62.100 0.012 0.000 1.036 300 T CB 0.251 69.131 68.868 0.019 0.000 0.994 300 T HN 0.600 nan 8.240 nan 0.000 0.489 301 K N 1.134 121.533 120.400 -0.001 0.000 2.443 301 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 301 K C -0.835 175.748 176.600 -0.029 0.000 0.972 301 K CA -0.887 55.397 56.287 -0.004 0.000 0.833 301 K CB 1.802 34.306 32.500 0.005 0.000 1.317 301 K HN -0.092 nan 8.250 nan 0.000 0.441 302 S N 1.030 116.716 115.700 -0.024 0.000 2.558 302 S HA 0.059 4.529 4.470 -0.000 0.000 0.291 302 S C 0.263 174.817 174.600 -0.077 0.000 1.306 302 S CA -0.154 58.020 58.200 -0.044 0.000 1.056 302 S CB -0.107 63.080 63.200 -0.021 0.000 0.836 302 S HN 0.332 nan 8.310 nan 0.000 0.504 303 I N 2.519 123.011 120.570 -0.129 0.000 2.330 303 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 303 I C 1.346 177.406 176.117 -0.094 0.000 1.001 303 I CA -0.312 60.869 61.300 -0.199 0.000 1.193 303 I CB 1.508 39.235 38.000 -0.455 0.000 1.345 303 I HN 0.779 nan 8.210 nan 0.000 0.461 304 T N 0.421 114.958 114.554 -0.027 0.000 3.069 304 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 304 T C 0.408 175.138 174.700 0.051 0.000 1.053 304 T CA -0.099 62.009 62.100 0.014 0.000 0.964 304 T CB -0.026 68.856 68.868 0.024 0.000 1.005 304 T HN 0.590 nan 8.240 nan 0.000 0.532 305 S N 0.932 116.684 115.700 0.087 0.000 2.541 305 S HA 0.707 5.177 4.470 -0.000 0.000 0.271 305 S C -3.317 171.414 174.600 0.219 0.000 1.133 305 S CA -1.432 56.851 58.200 0.138 0.000 0.876 305 S CB 2.034 65.315 63.200 0.136 0.000 1.105 305 S HN 0.082 nan 8.310 nan 0.000 0.470 306 P HA 0.596 nan 4.420 nan 0.000 0.274 306 P C 0.617 178.063 177.300 0.245 0.000 1.260 306 P CA 0.450 63.684 63.100 0.223 0.000 0.793 306 P CB 0.050 31.847 31.700 0.162 0.000 1.048 307 G N -0.663 108.267 108.800 0.217 0.000 2.353 307 G HA2 0.077 4.037 3.960 -0.000 0.000 0.615 307 G HA3 0.077 4.037 3.960 -0.000 0.000 0.615 307 G C -1.400 173.578 174.900 0.131 0.000 1.280 307 G CA -0.798 44.361 45.100 0.098 0.000 1.000 307 G HN 0.450 nan 8.290 nan 0.000 0.516 308 I N 0.246 120.791 120.570 -0.042 0.000 2.440 308 I HA 0.642 4.812 4.170 -0.000 0.000 0.294 308 I C -0.234 175.813 176.117 -0.118 0.000 0.995 308 I CA -0.719 60.588 61.300 0.011 0.000 1.306 308 I CB 0.706 38.661 38.000 -0.074 0.000 1.407 308 I HN 0.505 nan 8.210 nan 0.000 0.501 309 Y N 2.471 122.837 120.300 0.110 0.000 2.576 309 Y HA 0.776 5.326 4.550 0.000 0.000 0.346 309 Y C 0.619 176.604 175.900 0.143 0.000 1.018 309 Y CA -0.636 57.540 58.100 0.126 0.000 1.050 309 Y CB 2.444 40.952 38.460 0.081 0.000 1.280 309 Y HN 0.745 nan 8.280 nan 0.000 0.474 310 G N -0.727 108.243 108.800 0.284 0.000 2.619 310 G HA2 0.566 4.526 3.960 -0.000 0.000 0.305 310 G HA3 0.566 4.526 3.960 -0.000 0.000 0.305 310 G C -0.388 174.594 174.900 0.138 0.000 1.330 310 G CA -0.131 45.091 45.100 0.203 0.000 0.789 310 G HN 1.322 nan 8.290 nan 0.000 0.487 311 G N -1.464 107.394 108.800 0.096 0.000 2.782 311 G HA2 0.476 4.436 3.960 -0.000 0.000 0.228 311 G HA3 0.476 4.436 3.960 -0.000 0.000 0.228 311 G C -0.016 174.918 174.900 0.056 0.000 1.372 311 G CA 0.554 45.690 45.100 0.060 0.000 0.862 311 G HN 2.430 nan 8.290 nan 0.000 0.547 312 A N 0.487 123.331 122.820 0.040 0.000 2.547 312 A HA 0.766 5.086 4.320 -0.000 0.000 0.279 312 A C -1.954 175.647 177.584 0.028 0.000 1.088 312 A CA -0.289 51.769 52.037 0.034 0.000 0.796 312 A CB 1.106 20.123 19.000 0.028 0.000 1.308 312 A HN 0.966 nan 8.150 nan 0.000 0.415 313 P HA 0.531 nan 4.420 nan 0.000 0.274 313 P C 0.305 177.638 177.300 0.056 0.000 1.231 313 P CA -0.224 62.898 63.100 0.038 0.000 0.790 313 P CB 0.835 32.555 31.700 0.034 0.000 0.951 314 A N 3.034 125.894 122.820 0.067 0.000 2.540 314 A HA 0.264 4.584 4.320 -0.000 0.000 0.239 314 A C 0.358 178.038 177.584 0.159 0.000 1.061 314 A CA 0.235 52.341 52.037 0.116 0.000 0.758 314 A CB -0.193 18.869 19.000 0.103 0.000 0.991 314 A HN 0.401 nan 8.150 nan 0.000 0.502 315 R N 1.497 122.116 120.500 0.198 0.000 2.867 315 R HA 0.501 4.841 4.340 -0.000 0.000 0.268 315 R C -3.099 173.326 176.300 0.209 0.000 1.014 315 R CA -2.350 53.869 56.100 0.198 0.000 0.946 315 R CB 0.796 31.145 30.300 0.083 0.000 1.208 315 R HN 0.371 nan 8.270 nan 0.000 0.477 316 P HA -0.038 nan 4.420 nan 0.000 0.264 316 P C 0.362 177.590 177.300 -0.119 0.000 1.183 316 P CA 0.265 63.161 63.100 -0.339 0.000 0.763 316 P CB 0.199 31.750 31.700 -0.249 0.000 0.807 317 Y N 3.321 123.488 120.300 -0.222 0.000 2.193 317 Y HA -0.316 4.234 4.550 -0.000 0.000 0.285 317 Y C 2.425 178.305 175.900 -0.033 0.000 1.166 317 Y CA 1.931 59.983 58.100 -0.079 0.000 1.181 317 Y CB -0.336 38.079 38.460 -0.076 0.000 0.976 317 Y HN 0.397 nan 8.280 nan 0.000 0.520 318 Q N 0.163 119.967 119.800 0.006 0.000 2.096 318 Q HA -0.309 4.031 4.340 -0.000 0.000 0.208 318 Q C 2.335 178.282 176.000 -0.089 0.000 0.993 318 Q CA 2.255 58.029 55.803 -0.050 0.000 0.862 318 Q CB -0.284 28.442 28.738 -0.021 0.000 0.915 318 Q HN 0.669 nan 8.270 nan 0.000 0.416 319 E N -0.270 119.884 120.200 -0.077 0.000 2.077 319 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 319 E C 1.987 178.537 176.600 -0.084 0.000 0.989 319 E CA 1.458 57.825 56.400 -0.056 0.000 0.800 319 E CB -0.139 29.547 29.700 -0.025 0.000 0.746 319 E HN 0.584 nan 8.360 nan 0.000 0.452 320 I N -2.043 118.444 120.570 -0.138 0.000 2.617 320 I HA -0.074 4.096 4.170 -0.000 0.000 0.256 320 I C 2.285 178.267 176.117 -0.225 0.000 1.167 320 I CA 1.345 62.554 61.300 -0.152 0.000 1.469 320 I CB -0.601 37.334 38.000 -0.109 0.000 1.098 320 I HN 0.042 nan 8.210 nan 0.000 0.436 321 H N 1.336 120.100 119.070 -0.511 0.000 2.319 321 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 321 H C 2.409 177.611 175.328 -0.210 0.000 1.092 321 H CA 1.894 57.670 56.048 -0.453 0.000 1.302 321 H CB -0.046 29.358 29.762 -0.598 0.000 1.373 321 H HN 0.110 nan 8.280 nan 0.000 0.497 322 R N 0.315 120.803 120.500 -0.020 0.000 2.091 322 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 322 R C 2.455 178.710 176.300 -0.076 0.000 1.136 322 R CA 1.977 58.063 56.100 -0.023 0.000 0.959 322 R CB -0.318 29.984 30.300 0.003 0.000 0.856 322 R HN 0.616 nan 8.270 nan 0.000 0.437 323 Q N -0.330 119.421 119.800 -0.082 0.000 2.020 323 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 323 Q C 2.193 178.143 176.000 -0.084 0.000 0.982 323 Q CA 1.630 57.392 55.803 -0.069 0.000 0.838 323 Q CB -0.054 28.650 28.738 -0.057 0.000 0.899 323 Q HN 0.149 nan 8.270 nan 0.000 0.423 324 V N 0.811 120.654 119.914 -0.119 0.000 2.332 324 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 324 V C 2.232 178.255 176.094 -0.119 0.000 1.055 324 V CA 1.913 64.144 62.300 -0.115 0.000 1.038 324 V CB -0.899 30.842 31.823 -0.137 0.000 0.651 324 V HN 0.415 nan 8.190 nan 0.000 0.450 325 A N -0.607 122.115 122.820 -0.162 0.000 1.898 325 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 325 A C 2.278 179.815 177.584 -0.078 0.000 1.181 325 A CA 1.443 53.398 52.037 -0.137 0.000 0.620 325 A CB -0.361 18.534 19.000 -0.176 0.000 0.819 325 A HN 0.409 nan 8.150 nan 0.000 0.442 326 K N -0.187 120.174 120.400 -0.064 0.000 2.097 326 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 326 K C 1.978 178.557 176.600 -0.035 0.000 1.050 326 K CA 1.193 57.456 56.287 -0.040 0.000 0.938 326 K CB -0.812 31.670 32.500 -0.031 0.000 0.718 326 K HN 0.347 nan 8.250 nan 0.000 0.442 327 V N 1.231 121.120 119.914 -0.041 0.000 2.358 327 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 327 V C 2.541 178.617 176.094 -0.031 0.000 1.047 327 V CA 1.504 63.784 62.300 -0.033 0.000 1.035 327 V CB -0.416 31.387 31.823 -0.033 0.000 0.658 327 V HN 0.300 nan 8.190 nan 0.000 0.452 328 R N 0.110 120.586 120.500 -0.040 0.000 2.148 328 R HA -0.141 4.199 4.340 -0.000 0.000 0.227 328 R C 1.797 178.081 176.300 -0.028 0.000 1.103 328 R CA 1.520 57.599 56.100 -0.035 0.000 0.983 328 R CB -0.175 30.098 30.300 -0.045 0.000 0.874 328 R HN 0.533 nan 8.270 nan 0.000 0.451 329 N N -0.054 118.629 118.700 -0.029 0.000 2.322 329 N HA 0.045 4.785 4.740 -0.000 0.000 0.194 329 N C 1.253 176.753 175.510 -0.016 0.000 1.126 329 N CA -0.004 53.033 53.050 -0.022 0.000 0.845 329 N CB 0.199 38.672 38.487 -0.023 0.000 0.976 329 N HN 0.155 nan 8.380 nan 0.000 0.475 330 L N 0.593 121.806 121.223 -0.016 0.000 2.012 330 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 330 L C -0.618 176.246 176.870 -0.010 0.000 1.073 330 L CA 1.399 56.231 54.840 -0.013 0.000 0.748 330 L CB -1.360 40.692 42.059 -0.012 0.000 0.891 330 L HN 0.211 nan 8.230 nan 0.000 0.431 331 P HA -0.173 nan 4.420 nan 0.000 0.217 331 P C 1.481 178.776 177.300 -0.007 0.000 1.150 331 P CA 1.125 64.220 63.100 -0.008 0.000 0.832 331 P CB -0.132 31.564 31.700 -0.008 0.000 0.787 332 R N -0.421 120.075 120.500 -0.008 0.000 2.189 332 R HA -0.018 4.322 4.340 -0.000 0.000 0.218 332 R C 1.802 178.098 176.300 -0.006 0.000 1.074 332 R CA 0.751 56.847 56.100 -0.007 0.000 0.991 332 R CB -0.886 29.409 30.300 -0.008 0.000 0.883 332 R HN 0.204 nan 8.270 nan 0.000 0.457 333 L N 0.546 121.765 121.223 -0.007 0.000 2.375 333 L HA 0.041 4.381 4.340 -0.000 0.000 0.215 333 L C 2.074 178.941 176.870 -0.005 0.000 1.108 333 L CA 1.291 56.128 54.840 -0.006 0.000 0.830 333 L CB -0.057 41.998 42.059 -0.007 0.000 0.959 333 L HN 0.110 nan 8.230 nan 0.000 0.457 334 E N -0.672 119.525 120.200 -0.005 0.000 2.140 334 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 334 E C 1.692 178.290 176.600 -0.003 0.000 0.973 334 E CA 0.538 56.936 56.400 -0.004 0.000 0.829 334 E CB 0.171 29.869 29.700 -0.004 0.000 0.781 334 E HN 0.551 nan 8.360 nan 0.000 0.466 335 E N 0.307 120.505 120.200 -0.004 0.000 2.204 335 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 335 E C 2.075 178.674 176.600 -0.003 0.000 0.989 335 E CA 0.477 56.876 56.400 -0.003 0.000 0.824 335 E CB 0.020 29.718 29.700 -0.003 0.000 0.756 335 E HN 0.067 nan 8.360 nan 0.000 0.477 336 R N 0.558 121.057 120.500 -0.003 0.000 2.115 336 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 336 R C 2.052 178.350 176.300 -0.002 0.000 1.100 336 R CA 0.842 56.940 56.100 -0.003 0.000 0.980 336 R CB 0.050 30.348 30.300 -0.003 0.000 0.875 336 R HN 0.152 nan 8.270 nan 0.000 0.445 337 I N -0.053 120.516 120.570 -0.002 0.000 2.277 337 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 337 I C 2.413 178.529 176.117 -0.002 0.000 1.094 337 I CA 0.967 62.266 61.300 -0.002 0.000 1.393 337 I CB -0.262 37.737 38.000 -0.002 0.000 1.078 337 I HN 0.207 nan 8.210 nan 0.000 0.417 338 A N 0.831 123.650 122.820 -0.002 0.000 1.933 338 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 338 A C 2.506 180.089 177.584 -0.001 0.000 1.175 338 A CA 1.853 53.889 52.037 -0.002 0.000 0.628 338 A CB -0.762 18.237 19.000 -0.002 0.000 0.814 338 A HN 0.429 nan 8.150 nan 0.000 0.444 339 A N -0.970 121.849 122.820 -0.001 0.000 1.930 339 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 339 A C 1.988 179.572 177.584 -0.001 0.000 1.175 339 A CA 1.618 53.655 52.037 -0.001 0.000 0.627 339 A CB -0.431 18.569 19.000 -0.001 0.000 0.815 339 A HN 0.508 nan 8.150 nan 0.000 0.443 340 L N -0.523 120.699 121.223 -0.001 0.000 2.554 340 L HA 0.088 4.428 4.340 -0.000 0.000 0.226 340 L C 1.916 178.786 176.870 -0.001 0.000 1.137 340 L CA 1.033 55.872 54.840 -0.001 0.000 0.863 340 L CB -0.166 41.892 42.059 -0.001 0.000 0.985 340 L HN 0.419 nan 8.230 nan 0.000 0.451 341 E N -0.955 119.244 120.200 -0.001 0.000 2.318 341 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 341 E C 1.728 178.327 176.600 -0.001 0.000 0.998 341 E CA 0.089 56.488 56.400 -0.001 0.000 0.859 341 E CB 0.241 29.941 29.700 -0.001 0.000 0.812 341 E HN 0.362 nan 8.360 nan 0.000 0.492 342 K N 1.017 121.416 120.400 -0.001 0.000 2.148 342 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 342 K C 0.793 177.393 176.600 -0.001 0.000 1.050 342 K CA 0.494 56.781 56.287 -0.001 0.000 0.942 342 K CB 0.043 32.543 32.500 -0.001 0.000 0.724 342 K HN 0.084 nan 8.250 nan 0.000 0.446 343 L N 2.590 123.812 121.223 -0.001 0.000 2.388 343 L HA 0.055 4.395 4.340 -0.000 0.000 0.252 343 L C -0.147 176.723 176.870 -0.000 0.000 1.357 343 L CA -0.346 54.494 54.840 -0.000 0.000 1.214 343 L CB 0.421 42.480 42.059 -0.000 0.000 1.392 343 L HN -0.082 nan 8.230 nan 0.000 0.432 344 V N 3.183 123.097 119.914 -0.000 0.000 2.220 344 V HA 0.299 4.419 4.120 -0.000 0.000 0.265 344 V C -0.311 175.783 176.094 -0.000 0.000 1.078 344 V CA -0.363 61.937 62.300 -0.000 0.000 0.872 344 V CB 0.872 32.695 31.823 -0.000 0.000 1.121 344 V HN 0.518 nan 8.190 nan 0.000 0.460 345 Q N 4.760 124.560 119.800 -0.000 0.000 2.312 345 Q HA 0.524 4.864 4.340 -0.000 0.000 0.263 345 Q C -0.043 175.957 176.000 -0.000 0.000 0.995 345 Q CA -0.587 55.216 55.803 -0.000 0.000 0.853 345 Q CB 2.104 30.842 28.738 -0.000 0.000 1.300 345 Q HN 0.722 nan 8.270 nan 0.000 0.448 346 K N 0.000 120.400 120.400 -0.000 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 346 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543