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 1sjb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLSGVELRR VQMPLVAPFR TSFGTQSVRE LLLLRAVTPA GEGWGECVTM DATA SEQUENCE AGPLYSSEYN DGAEHVLRHY LIPALLAAED ITAAKVTPLL AKFKGHRMAK DATA SEQUENCE GALEMAVLDA ELRAHERSFA AELGSVRDSV PCGVSVGIMD TIPQLLDVVG DATA SEQUENCE GYLDEGYVRI KLKIEPGWDV EPVRAVRERF GDDVLLQVDA NTAYTLGDAP DATA SEQUENCE QLARLDPFGL LLIEQPLEEE DVLGHAELAR RIQTPICLDE SIVSARAAAD DATA SEQUENCE AIKLGAVQIV NIKPGRVGGY LEARRVHDVC AAHGIPVWCG GMIETGLGRA DATA SEQUENCE ANVALASLPN FTLPGDTSAS DRFYKTDITE PFVLSGGHLP VPTGPGLGVA DATA SEQUENCE PIPELLDEVT TAKVWIGS 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 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 1.805 122.215 120.400 0.016 0.000 2.616 2 K HA 0.419 4.739 4.320 0.001 0.000 0.255 2 K C -1.920 174.686 176.600 0.011 0.000 0.995 2 K CA -0.459 55.835 56.287 0.011 0.000 0.860 2 K CB 2.422 34.929 32.500 0.011 0.000 1.264 2 K HN 0.857 nan 8.250 nan 0.000 0.451 3 L N 3.458 124.682 121.223 0.002 0.000 2.584 3 L HA -0.003 4.337 4.340 0.001 0.000 0.272 3 L C 0.882 177.754 176.870 0.004 0.000 1.195 3 L CA 0.663 55.499 54.840 -0.007 0.000 0.920 3 L CB 0.814 42.853 42.059 -0.033 0.000 1.173 3 L HN 0.767 nan 8.230 nan 0.000 0.489 4 S N 2.751 118.473 115.700 0.037 0.000 2.439 4 S HA 0.283 4.754 4.470 0.001 0.000 0.224 4 S C 0.560 175.222 174.600 0.103 0.000 1.029 4 S CA 0.452 58.714 58.200 0.103 0.000 0.946 4 S CB 0.613 63.905 63.200 0.153 0.000 0.797 4 S HN 0.954 nan 8.310 nan 0.000 0.504 5 G N -0.036 108.742 108.800 -0.037 0.000 2.337 5 G HA2 0.400 4.360 3.960 0.001 0.000 0.298 5 G HA3 0.400 4.360 3.960 0.001 0.000 0.298 5 G C -2.054 172.520 174.900 -0.544 0.000 1.335 5 G CA -0.715 44.071 45.100 -0.524 0.000 0.875 5 G HN 0.153 nan 8.290 nan 0.000 0.579 6 V N -0.062 119.339 119.914 -0.855 0.000 2.841 6 V HA 0.670 4.791 4.120 0.001 0.000 0.310 6 V C -0.323 175.549 176.094 -0.371 0.000 1.090 6 V CA -0.776 61.271 62.300 -0.421 0.000 0.930 6 V CB 1.957 33.611 31.823 -0.280 0.000 1.014 6 V HN 0.906 nan 8.190 nan 0.000 0.425 7 E N 3.197 123.368 120.200 -0.047 0.000 2.156 7 E HA 0.581 4.931 4.350 0.001 0.000 0.279 7 E C -1.555 175.035 176.600 -0.016 0.000 0.965 7 E CA -0.572 55.876 56.400 0.079 0.000 0.789 7 E CB 1.381 31.176 29.700 0.158 0.000 1.098 7 E HN 0.580 nan 8.360 nan 0.000 0.397 8 L N 5.141 126.361 121.223 -0.006 0.000 2.280 8 L HA 0.498 4.838 4.340 0.001 0.000 0.287 8 L C 0.283 177.178 176.870 0.042 0.000 1.023 8 L CA -0.452 54.387 54.840 -0.002 0.000 0.819 8 L CB 1.250 43.282 42.059 -0.045 0.000 1.212 8 L HN 0.413 nan 8.230 nan 0.000 0.420 9 R N 2.797 123.341 120.500 0.073 0.000 2.778 9 R HA 0.622 4.963 4.340 0.001 0.000 0.277 9 R C -0.883 175.460 176.300 0.072 0.000 0.977 9 R CA -1.005 55.148 56.100 0.088 0.000 0.950 9 R CB 2.292 32.678 30.300 0.143 0.000 1.165 9 R HN 0.539 nan 8.270 nan 0.000 0.474 10 R N 1.361 121.897 120.500 0.060 0.000 2.343 10 R HA 0.419 4.760 4.340 0.001 0.000 0.320 10 R C -0.977 175.349 176.300 0.044 0.000 0.956 10 R CA -0.602 55.528 56.100 0.051 0.000 0.836 10 R CB 1.962 32.291 30.300 0.048 0.000 1.151 10 R HN 0.194 nan 8.270 nan 0.000 0.450 11 V N 2.873 122.809 119.914 0.036 0.000 2.628 11 V HA 0.330 4.450 4.120 0.001 0.000 0.306 11 V C -0.293 175.810 176.094 0.015 0.000 1.045 11 V CA -0.782 61.527 62.300 0.015 0.000 0.905 11 V CB 2.004 33.822 31.823 -0.007 0.000 0.997 11 V HN 0.659 nan 8.190 nan 0.000 0.436 12 Q N 4.117 123.924 119.800 0.011 0.000 2.327 12 Q HA 0.644 4.984 4.340 0.001 0.000 0.270 12 Q C -1.414 174.597 176.000 0.018 0.000 1.022 12 Q CA -0.340 55.479 55.803 0.027 0.000 0.773 12 Q CB 2.120 30.880 28.738 0.036 0.000 1.251 12 Q HN 0.686 nan 8.270 nan 0.000 0.457 13 M N 4.294 123.919 119.600 0.042 0.000 2.259 13 M HA 0.451 4.932 4.480 0.001 0.000 0.304 13 M C -2.506 173.914 176.300 0.200 0.000 1.019 13 M CA -1.863 53.477 55.300 0.066 0.000 0.922 13 M CB 2.467 34.990 32.600 -0.128 0.000 1.600 13 M HN 0.190 nan 8.290 nan 0.000 0.433 14 P HA 0.358 nan 4.420 nan 0.000 0.284 14 P C -1.146 176.300 177.300 0.245 0.000 1.253 14 P CA -0.348 62.861 63.100 0.182 0.000 0.800 14 P CB 0.594 32.369 31.700 0.125 0.000 0.961 15 L N 2.897 124.221 121.223 0.169 0.000 2.326 15 L HA 0.148 4.488 4.340 0.001 0.000 0.278 15 L C 2.061 178.991 176.870 0.101 0.000 1.092 15 L CA -0.702 54.210 54.840 0.119 0.000 0.810 15 L CB 1.050 43.179 42.059 0.117 0.000 1.153 15 L HN 0.241 nan 8.230 nan 0.000 0.439 16 V N 0.697 120.656 119.914 0.075 0.000 2.453 16 V HA -0.091 4.029 4.120 0.001 0.000 0.252 16 V C 0.790 176.912 176.094 0.046 0.000 1.068 16 V CA 1.421 63.754 62.300 0.055 0.000 1.070 16 V CB -0.869 30.970 31.823 0.027 0.000 0.664 16 V HN 0.812 nan 8.190 nan 0.000 0.461 17 A N -0.092 122.762 122.820 0.056 0.000 2.491 17 A HA 0.747 5.068 4.320 0.001 0.000 0.293 17 A C -3.068 174.587 177.584 0.118 0.000 1.047 17 A CA -1.434 50.643 52.037 0.067 0.000 0.735 17 A CB 0.897 19.926 19.000 0.047 0.000 1.281 17 A HN 0.223 nan 8.150 nan 0.000 0.398 18 P HA 0.159 nan 4.420 nan 0.000 0.264 18 P C -0.842 176.581 177.300 0.205 0.000 1.179 18 P CA 0.600 63.777 63.100 0.128 0.000 0.763 18 P CB 0.091 31.828 31.700 0.063 0.000 0.806 19 F N 2.900 122.867 119.950 0.030 0.000 2.467 19 F HA 0.459 4.986 4.527 0.001 0.000 0.336 19 F C 0.444 176.215 175.800 -0.048 0.000 1.123 19 F CA -1.002 57.012 58.000 0.024 0.000 0.964 19 F CB 1.421 40.477 39.000 0.093 0.000 1.136 19 F HN 0.131 nan 8.300 nan 0.000 0.447 20 R N 4.654 124.785 120.500 -0.615 0.000 2.437 20 R HA 0.514 4.854 4.340 0.001 0.000 0.310 20 R C -0.953 174.853 176.300 -0.824 0.000 0.955 20 R CA -0.278 55.468 56.100 -0.590 0.000 0.851 20 R CB 1.535 31.608 30.300 -0.377 0.000 1.161 20 R HN 0.835 nan 8.270 nan 0.000 0.446 21 T N -0.575 113.528 114.554 -0.752 0.000 2.807 21 T HA 0.170 4.520 4.350 0.001 0.000 0.277 21 T C 1.239 175.615 174.700 -0.541 0.000 1.006 21 T CA -0.160 61.505 62.100 -0.725 0.000 1.006 21 T CB 1.310 69.543 68.868 -1.060 0.000 1.274 21 T HN 0.505 nan 8.240 nan 0.000 0.569 22 S N 0.100 115.552 115.700 -0.413 0.000 2.442 22 S HA -0.079 4.392 4.470 0.001 0.000 0.236 22 S C 1.491 176.012 174.600 -0.132 0.000 1.007 22 S CA 1.027 59.104 58.200 -0.205 0.000 0.965 22 S CB -1.152 62.008 63.200 -0.067 0.000 0.773 22 S HN 0.781 nan 8.310 nan 0.000 0.504 23 F N -0.003 119.928 119.950 -0.031 0.000 2.746 23 F HA 0.720 5.248 4.527 0.001 0.000 0.297 23 F C 0.932 176.715 175.800 -0.027 0.000 1.113 23 F CA -0.325 57.665 58.000 -0.017 0.000 1.367 23 F CB -0.178 38.837 39.000 0.024 0.000 1.111 23 F HN 0.418 nan 8.300 nan 0.000 0.590 24 G N -0.313 108.410 108.800 -0.128 0.000 2.313 24 G HA2 0.396 4.356 3.960 0.001 0.000 0.296 24 G HA3 0.396 4.356 3.960 0.001 0.000 0.296 24 G C -1.684 173.133 174.900 -0.139 0.000 1.356 24 G CA -0.774 44.301 45.100 -0.042 0.000 0.833 24 G HN -0.030 nan 8.290 nan 0.000 0.552 25 T N 0.737 115.250 114.554 -0.068 0.000 2.792 25 T HA 0.634 4.984 4.350 0.001 0.000 0.280 25 T C -0.308 174.395 174.700 0.006 0.000 0.990 25 T CA -0.273 61.785 62.100 -0.071 0.000 0.960 25 T CB 1.668 70.493 68.868 -0.072 0.000 0.939 25 T HN 0.596 nan 8.240 nan 0.000 0.439 26 Q N 1.499 121.325 119.800 0.043 0.000 2.333 26 Q HA 0.512 4.853 4.340 0.001 0.000 0.267 26 Q C 0.336 176.402 176.000 0.110 0.000 1.012 26 Q CA -0.567 55.294 55.803 0.098 0.000 0.824 26 Q CB 1.196 30.027 28.738 0.155 0.000 1.290 26 Q HN 0.778 nan 8.270 nan 0.000 0.449 27 S N 1.402 117.156 115.700 0.091 0.000 2.559 27 S HA 0.309 4.779 4.470 0.001 0.000 0.226 27 S C -0.032 174.627 174.600 0.099 0.000 1.030 27 S CA -0.212 58.042 58.200 0.090 0.000 0.956 27 S CB 0.890 64.130 63.200 0.065 0.000 0.900 27 S HN 0.290 nan 8.310 nan 0.000 0.510 28 V N 2.092 122.066 119.914 0.100 0.000 2.808 28 V HA 0.549 4.669 4.120 0.001 0.000 0.308 28 V C -0.901 175.260 176.094 0.111 0.000 1.099 28 V CA -0.804 61.561 62.300 0.109 0.000 0.920 28 V CB 2.138 34.015 31.823 0.089 0.000 1.014 28 V HN 0.233 nan 8.190 nan 0.000 0.425 29 R N 2.854 123.438 120.500 0.141 0.000 2.349 29 R HA 0.498 4.839 4.340 0.001 0.000 0.299 29 R C -0.592 175.765 176.300 0.096 0.000 1.027 29 R CA -0.320 55.855 56.100 0.124 0.000 0.958 29 R CB 1.395 31.811 30.300 0.194 0.000 1.047 29 R HN 0.746 nan 8.270 nan 0.000 0.468 30 E N 4.535 124.782 120.200 0.077 0.000 2.165 30 E HA 0.319 4.670 4.350 0.001 0.000 0.266 30 E C -0.697 175.937 176.600 0.056 0.000 0.889 30 E CA -0.603 55.836 56.400 0.065 0.000 0.756 30 E CB 1.788 31.531 29.700 0.072 0.000 1.131 30 E HN 0.345 nan 8.360 nan 0.000 0.411 31 L N 2.423 123.672 121.223 0.043 0.000 2.303 31 L HA 0.574 4.915 4.340 0.001 0.000 0.266 31 L C -0.573 176.324 176.870 0.045 0.000 1.011 31 L CA -0.837 54.026 54.840 0.038 0.000 0.818 31 L CB 1.661 43.731 42.059 0.018 0.000 1.326 31 L HN 0.302 nan 8.230 nan 0.000 0.435 32 L N 2.790 124.042 121.223 0.049 0.000 2.376 32 L HA 0.586 4.926 4.340 0.001 0.000 0.275 32 L C -1.247 175.669 176.870 0.075 0.000 0.987 32 L CA -0.395 54.478 54.840 0.055 0.000 0.828 32 L CB 1.564 43.650 42.059 0.043 0.000 1.249 32 L HN 0.483 nan 8.230 nan 0.000 0.409 33 L N 5.221 126.507 121.223 0.105 0.000 2.333 33 L HA 0.640 4.980 4.340 0.001 0.000 0.269 33 L C -0.872 176.093 176.870 0.158 0.000 1.010 33 L CA -0.931 54.015 54.840 0.178 0.000 0.818 33 L CB 2.279 44.508 42.059 0.282 0.000 1.306 33 L HN 0.489 nan 8.230 nan 0.000 0.430 34 L N 1.669 122.990 121.223 0.163 0.000 2.410 34 L HA 0.613 4.954 4.340 0.001 0.000 0.270 34 L C -0.490 176.261 176.870 -0.197 0.000 0.983 34 L CA -0.628 54.214 54.840 0.004 0.000 0.822 34 L CB 2.169 44.212 42.059 -0.026 0.000 1.285 34 L HN 0.554 nan 8.230 nan 0.000 0.409 35 R N 2.459 122.708 120.500 -0.419 0.000 2.275 35 R HA 0.717 5.057 4.340 0.001 0.000 0.326 35 R C -0.690 175.399 176.300 -0.351 0.000 0.973 35 R CA -0.304 55.321 56.100 -0.792 0.000 0.854 35 R CB 1.473 31.187 30.300 -0.977 0.000 1.156 35 R HN 0.866 nan 8.270 nan 0.000 0.487 36 A N 3.807 126.457 122.820 -0.283 0.000 2.309 36 A HA 0.471 4.792 4.320 0.001 0.000 0.298 36 A C -0.563 176.973 177.584 -0.080 0.000 1.165 36 A CA -0.507 51.450 52.037 -0.135 0.000 0.821 36 A CB 1.351 20.298 19.000 -0.089 0.000 1.102 36 A HN 0.480 nan 8.150 nan 0.000 0.500 37 V N 2.777 122.705 119.914 0.023 0.000 2.417 37 V HA 0.658 4.778 4.120 0.001 0.000 0.291 37 V C 0.513 176.644 176.094 0.061 0.000 1.024 37 V CA 0.192 62.539 62.300 0.078 0.000 0.861 37 V CB 1.511 33.473 31.823 0.233 0.000 0.985 37 V HN 1.171 nan 8.190 nan 0.000 0.436 38 T N 2.645 117.219 114.554 0.033 0.000 2.901 38 T HA 0.534 4.885 4.350 0.001 0.000 0.293 38 T C -2.281 172.431 174.700 0.021 0.000 1.084 38 T CA -2.013 60.103 62.100 0.027 0.000 1.008 38 T CB 2.327 71.207 68.868 0.019 0.000 1.170 38 T HN 0.312 nan 8.240 nan 0.000 0.509 39 P HA 0.088 nan 4.420 nan 0.000 0.220 39 P C 1.323 178.623 177.300 0.001 0.000 1.148 39 P CA 1.013 64.118 63.100 0.008 0.000 0.803 39 P CB -0.263 31.441 31.700 0.007 0.000 0.782 40 A N -1.319 121.503 122.820 0.003 0.000 2.123 40 A HA 0.478 4.798 4.320 0.001 0.000 0.214 40 A C 1.187 178.773 177.584 0.003 0.000 1.152 40 A CA 1.219 53.254 52.037 -0.004 0.000 0.728 40 A CB -0.471 18.526 19.000 -0.005 0.000 0.814 40 A HN 0.344 nan 8.150 nan 0.000 0.464 41 G N -1.042 107.763 108.800 0.009 0.000 2.362 41 G HA2 0.316 4.277 3.960 0.001 0.000 0.288 41 G HA3 0.316 4.277 3.960 0.001 0.000 0.288 41 G C -1.322 173.581 174.900 0.005 0.000 1.305 41 G CA -0.439 44.668 45.100 0.012 0.000 0.910 41 G HN 0.319 nan 8.290 nan 0.000 0.518 42 E N -0.887 119.314 120.200 0.001 0.000 2.250 42 E HA 0.640 4.991 4.350 0.001 0.000 0.265 42 E C 0.146 176.723 176.600 -0.039 0.000 1.033 42 E CA -0.584 55.782 56.400 -0.057 0.000 0.888 42 E CB 1.950 31.581 29.700 -0.115 0.000 1.151 42 E HN 1.021 nan 8.360 nan 0.000 0.412 43 G N 0.497 109.207 108.800 -0.150 0.000 2.667 43 G HA2 0.458 4.419 3.960 0.001 0.000 0.298 43 G HA3 0.458 4.419 3.960 0.001 0.000 0.298 43 G C -2.041 172.730 174.900 -0.215 0.000 1.377 43 G CA -0.831 44.239 45.100 -0.051 0.000 0.964 43 G HN 0.376 nan 8.290 nan 0.000 0.493 44 W N 0.514 121.850 121.300 0.060 0.000 2.529 44 W HA 0.649 5.309 4.660 0.001 0.000 0.321 44 W C 0.402 176.945 176.519 0.040 0.000 1.047 44 W CA -0.413 56.955 57.345 0.038 0.000 1.216 44 W CB 2.819 32.285 29.460 0.011 0.000 1.357 44 W HN 0.788 nan 8.180 nan 0.000 0.489 45 G N 1.650 110.614 108.800 0.273 0.000 2.524 45 G HA2 0.590 4.550 3.960 0.001 0.000 0.310 45 G HA3 0.590 4.550 3.960 0.001 0.000 0.310 45 G C -1.868 173.153 174.900 0.202 0.000 1.279 45 G CA -0.651 44.568 45.100 0.199 0.000 0.974 45 G HN 0.388 nan 8.290 nan 0.000 0.484 46 E N 0.189 120.484 120.200 0.158 0.000 2.222 46 E HA 0.469 4.820 4.350 0.001 0.000 0.267 46 E C -1.071 175.587 176.600 0.097 0.000 0.884 46 E CA -0.685 55.786 56.400 0.119 0.000 0.764 46 E CB 2.167 31.918 29.700 0.085 0.000 1.169 46 E HN 0.504 nan 8.360 nan 0.000 0.413 47 C N 4.265 123.608 119.300 0.072 0.000 2.341 47 C HA 0.389 4.849 4.460 0.001 0.000 0.338 47 C C 1.307 176.316 174.990 0.032 0.000 1.257 47 C CA -0.484 58.566 59.018 0.053 0.000 1.883 47 C CB 0.187 27.955 27.740 0.047 0.000 2.334 47 C HN 0.712 nan 8.230 nan 0.000 0.524 48 V N 3.145 123.067 119.914 0.014 0.000 3.633 48 V HA 0.178 4.299 4.120 0.001 0.000 0.283 48 V C 1.045 177.125 176.094 -0.022 0.000 1.305 48 V CA 0.569 62.855 62.300 -0.023 0.000 1.153 48 V CB -1.805 29.979 31.823 -0.064 0.000 0.950 48 V HN 0.956 nan 8.190 nan 0.000 0.432 49 T N -1.009 113.553 114.554 0.015 0.000 2.813 49 T HA 0.573 4.924 4.350 0.001 0.000 0.297 49 T C -0.145 174.582 174.700 0.046 0.000 1.036 49 T CA -0.175 61.948 62.100 0.039 0.000 1.044 49 T CB 1.422 70.323 68.868 0.056 0.000 0.993 49 T HN 0.340 nan 8.240 nan 0.000 0.535 50 M N -0.011 119.634 119.600 0.075 0.000 2.777 50 M HA 0.580 5.061 4.480 0.001 0.000 0.288 50 M C 1.958 178.335 176.300 0.128 0.000 1.181 50 M CA -1.069 54.281 55.300 0.084 0.000 0.758 50 M CB 1.065 33.710 32.600 0.075 0.000 1.757 50 M HN 0.751 nan 8.290 nan 0.000 0.453 51 A N 0.350 123.238 122.820 0.113 0.000 1.859 51 A HA 0.028 4.348 4.320 0.001 0.000 0.218 51 A C 1.047 178.711 177.584 0.133 0.000 1.209 51 A CA 2.226 54.337 52.037 0.123 0.000 0.639 51 A CB -1.335 17.718 19.000 0.089 0.000 0.835 51 A HN 0.862 nan 8.150 nan 0.000 0.450 52 G N -2.273 106.552 108.800 0.042 0.000 2.613 52 G HA2 0.519 4.479 3.960 0.001 0.000 0.303 52 G HA3 0.519 4.479 3.960 0.001 0.000 0.303 52 G C -2.922 171.951 174.900 -0.045 0.000 1.312 52 G CA -0.989 44.047 45.100 -0.108 0.000 1.036 52 G HN 0.164 nan 8.290 nan 0.000 0.513 53 P HA 0.307 nan 4.420 nan 0.000 0.203 53 P C 0.414 177.651 177.300 -0.104 0.000 1.874 53 P CA -0.246 62.824 63.100 -0.049 0.000 1.058 53 P CB 0.266 31.924 31.700 -0.069 0.000 1.848 54 L N -0.787 120.342 121.223 -0.157 0.000 2.537 54 L HA 0.154 4.494 4.340 0.001 0.000 0.224 54 L C 2.131 178.667 176.870 -0.556 0.000 1.065 54 L CA 0.307 54.986 54.840 -0.267 0.000 0.860 54 L CB -0.439 41.526 42.059 -0.156 0.000 1.086 54 L HN 0.077 nan 8.230 nan 0.000 0.482 55 Y N 1.167 120.992 120.300 -0.792 0.000 2.397 55 Y HA 0.114 4.665 4.550 0.001 0.000 0.292 55 Y C 1.198 176.909 175.900 -0.315 0.000 1.115 55 Y CA 0.317 57.954 58.100 -0.771 0.000 1.208 55 Y CB 0.522 38.604 38.460 -0.629 0.000 1.046 55 Y HN 0.179 nan 8.280 nan 0.000 0.552 56 S N -1.451 114.156 115.700 -0.155 0.000 2.672 56 S HA 0.239 4.709 4.470 0.001 0.000 0.271 56 S C 0.736 175.309 174.600 -0.045 0.000 1.171 56 S CA -0.242 57.867 58.200 -0.151 0.000 0.817 56 S CB 0.641 63.780 63.200 -0.101 0.000 1.150 56 S HN 0.362 nan 8.310 nan 0.000 0.478 57 S N -0.091 115.585 115.700 -0.040 0.000 2.442 57 S HA 0.013 4.484 4.470 0.001 0.000 0.236 57 S C 0.342 175.005 174.600 0.105 0.000 1.007 57 S CA 0.600 58.806 58.200 0.010 0.000 0.965 57 S CB -0.849 62.332 63.200 -0.032 0.000 0.773 57 S HN 0.750 nan 8.310 nan 0.000 0.504 58 E N 1.184 121.429 120.200 0.074 0.000 2.331 58 E HA 0.451 4.801 4.350 0.001 0.000 0.272 58 E C -0.821 175.904 176.600 0.209 0.000 1.036 58 E CA -0.619 55.837 56.400 0.095 0.000 0.864 58 E CB 0.576 30.294 29.700 0.030 0.000 1.035 58 E HN 0.686 nan 8.360 nan 0.000 0.408 59 Y N 0.253 120.573 120.300 0.033 0.000 2.588 59 Y HA 0.375 4.925 4.550 0.001 0.000 0.343 59 Y C 0.594 176.524 175.900 0.050 0.000 1.065 59 Y CA -1.358 56.761 58.100 0.032 0.000 1.038 59 Y CB 0.323 38.795 38.460 0.021 0.000 1.297 59 Y HN 0.226 nan 8.280 nan 0.000 0.467 60 N N 1.039 119.818 118.700 0.132 0.000 2.058 60 N HA -0.246 4.495 4.740 0.001 0.000 0.200 60 N C 0.878 176.372 175.510 -0.026 0.000 1.033 60 N CA 2.370 55.454 53.050 0.056 0.000 0.880 60 N CB -0.423 38.123 38.487 0.099 0.000 1.069 60 N HN 0.872 nan 8.380 nan 0.000 0.461 61 D N -0.282 120.128 120.400 0.017 0.000 2.182 61 D HA -0.071 4.570 4.640 0.001 0.000 0.201 61 D C 1.891 178.078 176.300 -0.189 0.000 0.986 61 D CA 1.241 55.236 54.000 -0.009 0.000 0.847 61 D CB -0.648 40.259 40.800 0.178 0.000 0.942 61 D HN 0.442 nan 8.370 nan 0.000 0.467 62 G N 0.262 108.683 108.800 -0.632 0.000 2.396 62 G HA2 -0.058 3.903 3.960 0.001 0.000 0.214 62 G HA3 -0.058 3.903 3.960 0.001 0.000 0.214 62 G C 1.704 176.495 174.900 -0.180 0.000 1.166 62 G CA 0.897 45.675 45.100 -0.536 0.000 0.793 62 G HN 0.367 nan 8.290 nan 0.000 0.533 63 A N 1.174 123.900 122.820 -0.157 0.000 1.883 63 A HA -0.104 4.217 4.320 0.001 0.000 0.217 63 A C 2.133 179.705 177.584 -0.021 0.000 1.186 63 A CA 2.223 54.241 52.037 -0.033 0.000 0.624 63 A CB -0.615 18.375 19.000 -0.016 0.000 0.822 63 A HN 0.495 nan 8.150 nan 0.000 0.444 64 E N -0.976 119.212 120.200 -0.019 0.000 2.070 64 E HA -0.324 4.026 4.350 0.001 0.000 0.197 64 E C 1.839 178.442 176.600 0.004 0.000 1.004 64 E CA 1.880 58.273 56.400 -0.012 0.000 0.805 64 E CB -0.393 29.310 29.700 0.006 0.000 0.744 64 E HN 0.810 nan 8.360 nan 0.000 0.451 65 H N -0.601 118.461 119.070 -0.013 0.000 2.267 65 H HA -0.120 4.436 4.556 0.001 0.000 0.297 65 H C 2.159 177.560 175.328 0.123 0.000 1.080 65 H CA 2.114 58.228 56.048 0.109 0.000 1.278 65 H CB -0.335 29.481 29.762 0.089 0.000 1.365 65 H HN 0.147 nan 8.280 nan 0.000 0.489 66 V N 0.303 120.326 119.914 0.182 0.000 2.392 66 V HA -0.233 3.887 4.120 0.001 0.000 0.249 66 V C 2.372 178.429 176.094 -0.062 0.000 1.059 66 V CA 1.930 64.258 62.300 0.047 0.000 1.051 66 V CB -0.506 31.120 31.823 -0.327 0.000 0.658 66 V HN 0.447 nan 8.190 nan 0.000 0.455 67 L N -0.777 120.387 121.223 -0.099 0.000 2.017 67 L HA -0.168 4.173 4.340 0.001 0.000 0.208 67 L C 2.807 179.537 176.870 -0.233 0.000 1.073 67 L CA 1.910 56.664 54.840 -0.144 0.000 0.745 67 L CB -0.552 41.440 42.059 -0.111 0.000 0.894 67 L HN 0.222 nan 8.230 nan 0.000 0.432 68 R N -0.884 119.429 120.500 -0.311 0.000 2.070 68 R HA -0.129 4.211 4.340 0.001 0.000 0.232 68 R C 2.158 178.030 176.300 -0.713 0.000 1.138 68 R CA 1.390 57.160 56.100 -0.550 0.000 0.936 68 R CB -0.278 29.559 30.300 -0.772 0.000 0.839 68 R HN 0.498 nan 8.270 nan 0.000 0.429 69 H N -2.067 116.746 119.070 -0.428 0.000 2.548 69 H HA 0.026 4.583 4.556 0.001 0.000 0.265 69 H C 0.551 175.345 175.328 -0.889 0.000 0.969 69 H CA 0.882 56.537 56.048 -0.655 0.000 1.155 69 H CB 0.510 29.786 29.762 -0.811 0.000 1.394 69 H HN 0.332 nan 8.280 nan 0.000 0.570 70 Y N -1.063 119.055 120.300 -0.304 0.000 2.965 70 Y HA 0.092 4.642 4.550 0.001 0.000 0.242 70 Y C 2.277 177.821 175.900 -0.593 0.000 1.078 70 Y CA -0.194 57.582 58.100 -0.540 0.000 1.288 70 Y CB 0.183 38.109 38.460 -0.891 0.000 1.459 70 Y HN -0.133 nan 8.280 nan 0.000 0.438 71 L N -0.038 120.986 121.223 -0.330 0.000 2.068 71 L HA -0.090 4.251 4.340 0.001 0.000 0.204 71 L C 1.958 178.752 176.870 -0.126 0.000 1.076 71 L CA 1.363 56.076 54.840 -0.213 0.000 0.753 71 L CB -0.576 41.400 42.059 -0.138 0.000 0.910 71 L HN 0.207 nan 8.230 nan 0.000 0.439 72 I N 0.210 120.677 120.570 -0.171 0.000 2.127 72 I HA -0.202 3.968 4.170 0.001 0.000 0.241 72 I C -0.249 175.778 176.117 -0.151 0.000 1.075 72 I CA 1.564 62.762 61.300 -0.170 0.000 1.334 72 I CB -1.457 36.402 38.000 -0.236 0.000 1.040 72 I HN 0.177 nan 8.210 nan 0.000 0.405 73 P HA -0.239 nan 4.420 nan 0.000 0.216 73 P C 1.414 178.685 177.300 -0.049 0.000 1.154 73 P CA 2.147 65.166 63.100 -0.136 0.000 0.865 73 P CB -0.105 31.492 31.700 -0.172 0.000 0.789 74 A N -0.977 121.847 122.820 0.007 0.000 1.972 74 A HA -0.126 4.195 4.320 0.001 0.000 0.219 74 A C 2.236 179.855 177.584 0.058 0.000 1.169 74 A CA 1.267 53.366 52.037 0.103 0.000 0.635 74 A CB -1.431 17.747 19.000 0.298 0.000 0.810 74 A HN 0.130 nan 8.150 nan 0.000 0.446 75 L N -1.000 120.234 121.223 0.019 0.000 2.162 75 L HA -0.034 4.307 4.340 0.001 0.000 0.205 75 L C 2.431 179.291 176.870 -0.015 0.000 1.086 75 L CA 0.585 55.429 54.840 0.006 0.000 0.778 75 L CB -0.540 41.512 42.059 -0.012 0.000 0.928 75 L HN 0.351 nan 8.230 nan 0.000 0.446 76 L N 0.340 121.537 121.223 -0.044 0.000 2.079 76 L HA -0.175 4.166 4.340 0.001 0.000 0.210 76 L C 2.336 179.190 176.870 -0.027 0.000 1.081 76 L CA 1.032 55.840 54.840 -0.053 0.000 0.752 76 L CB -0.547 41.458 42.059 -0.089 0.000 0.896 76 L HN 0.231 nan 8.230 nan 0.000 0.433 77 A N -0.285 122.526 122.820 -0.016 0.000 2.236 77 A HA 0.412 4.732 4.320 0.001 0.000 0.214 77 A C 0.794 178.382 177.584 0.006 0.000 1.287 77 A CA 0.619 52.655 52.037 -0.002 0.000 0.909 77 A CB -0.745 18.261 19.000 0.010 0.000 0.839 77 A HN 0.288 nan 8.150 nan 0.000 0.486 78 A N -1.108 121.714 122.820 0.004 0.000 2.356 78 A HA 0.655 4.976 4.320 0.001 0.000 0.323 78 A C 0.717 178.304 177.584 0.005 0.000 1.119 78 A CA -0.466 51.576 52.037 0.007 0.000 0.790 78 A CB 0.830 19.837 19.000 0.012 0.000 1.273 78 A HN 0.166 nan 8.150 nan 0.000 0.452 79 E N 0.280 120.484 120.200 0.006 0.000 2.230 79 E HA -0.023 4.327 4.350 0.001 0.000 0.192 79 E C -0.259 176.346 176.600 0.007 0.000 0.987 79 E CA 0.812 57.215 56.400 0.006 0.000 0.841 79 E CB 0.399 30.102 29.700 0.005 0.000 0.783 79 E HN 0.776 nan 8.360 nan 0.000 0.481 80 D N -0.141 120.264 120.400 0.008 0.000 2.732 80 D HA 0.281 4.921 4.640 0.001 0.000 0.229 80 D C -0.899 175.407 176.300 0.010 0.000 1.152 80 D CA -0.484 53.523 54.000 0.010 0.000 0.854 80 D CB 1.967 42.773 40.800 0.010 0.000 1.590 80 D HN -0.223 nan 8.370 nan 0.000 0.468 81 I N 1.529 122.106 120.570 0.012 0.000 2.686 81 I HA 0.359 4.529 4.170 0.001 0.000 0.295 81 I C -0.127 175.998 176.117 0.013 0.000 1.114 81 I CA -0.564 60.743 61.300 0.012 0.000 1.038 81 I CB 1.611 39.617 38.000 0.010 0.000 1.238 81 I HN 0.591 nan 8.210 nan 0.000 0.420 82 T N -0.014 114.545 114.554 0.008 0.000 2.868 82 T HA 0.632 4.983 4.350 0.001 0.000 0.306 82 T C 0.623 175.321 174.700 -0.003 0.000 1.224 82 T CA -0.150 61.949 62.100 -0.001 0.000 1.012 82 T CB 2.133 70.994 68.868 -0.011 0.000 1.221 82 T HN 0.615 nan 8.240 nan 0.000 0.499 83 A N 1.286 124.095 122.820 -0.017 0.000 1.883 83 A HA 0.246 4.567 4.320 0.001 0.000 0.217 83 A C 2.569 180.151 177.584 -0.003 0.000 1.186 83 A CA 2.124 54.154 52.037 -0.011 0.000 0.624 83 A CB -1.523 17.454 19.000 -0.038 0.000 0.822 83 A HN 1.560 nan 8.150 nan 0.000 0.444 84 A N -0.693 122.118 122.820 -0.016 0.000 2.076 84 A HA -0.168 4.153 4.320 0.001 0.000 0.220 84 A C 2.007 179.592 177.584 0.002 0.000 1.160 84 A CA 1.855 53.887 52.037 -0.008 0.000 0.653 84 A CB -0.361 18.628 19.000 -0.018 0.000 0.801 84 A HN 0.560 nan 8.150 nan 0.000 0.455 85 K N -0.787 119.616 120.400 0.004 0.000 2.393 85 K HA 0.191 4.511 4.320 0.001 0.000 0.193 85 K C 1.456 178.068 176.600 0.020 0.000 1.026 85 K CA 0.282 56.575 56.287 0.010 0.000 1.064 85 K CB 0.215 32.720 32.500 0.007 0.000 0.833 85 K HN 0.284 nan 8.250 nan 0.000 0.521 86 V N 1.184 121.113 119.914 0.024 0.000 2.343 86 V HA -0.266 3.855 4.120 0.001 0.000 0.247 86 V C 2.018 178.141 176.094 0.048 0.000 1.051 86 V CA 2.004 64.327 62.300 0.038 0.000 1.036 86 V CB -0.427 31.420 31.823 0.040 0.000 0.654 86 V HN 0.373 nan 8.190 nan 0.000 0.451 87 T N 0.566 115.144 114.554 0.040 0.000 2.595 87 T HA -0.109 4.241 4.350 0.001 0.000 0.264 87 T C 0.006 174.726 174.700 0.033 0.000 1.058 87 T CA 2.119 64.244 62.100 0.041 0.000 1.166 87 T CB -1.347 67.540 68.868 0.032 0.000 0.863 87 T HN 0.455 nan 8.240 nan 0.000 0.415 88 P HA -0.026 nan 4.420 nan 0.000 0.216 88 P C 1.626 178.927 177.300 0.002 0.000 1.150 88 P CA 1.029 64.132 63.100 0.004 0.000 0.843 88 P CB -0.279 31.422 31.700 0.001 0.000 0.787 89 L N -1.525 119.711 121.223 0.022 0.000 2.083 89 L HA -0.106 4.234 4.340 0.001 0.000 0.209 89 L C 2.270 179.181 176.870 0.070 0.000 1.083 89 L CA 1.278 56.140 54.840 0.037 0.000 0.752 89 L CB -0.605 41.484 42.059 0.050 0.000 0.899 89 L HN -0.071 nan 8.230 nan 0.000 0.433 90 L N -1.427 119.861 121.223 0.108 0.000 2.607 90 L HA 0.181 4.521 4.340 0.001 0.000 0.228 90 L C 2.456 179.396 176.870 0.117 0.000 1.123 90 L CA 0.026 55.008 54.840 0.238 0.000 0.890 90 L CB -0.399 41.823 42.059 0.272 0.000 1.103 90 L HN 0.087 nan 8.230 nan 0.000 0.468 91 A N 1.770 124.588 122.820 -0.002 0.000 2.032 91 A HA -0.240 4.080 4.320 0.001 0.000 0.221 91 A C 2.385 179.877 177.584 -0.153 0.000 1.165 91 A CA 1.952 53.961 52.037 -0.045 0.000 0.645 91 A CB -0.407 18.567 19.000 -0.044 0.000 0.807 91 A HN 0.550 nan 8.150 nan 0.000 0.453 92 K N -0.848 119.323 120.400 -0.382 0.000 2.360 92 K HA -0.073 4.247 4.320 0.001 0.000 0.201 92 K C -0.502 175.784 176.600 -0.522 0.000 1.046 92 K CA 0.508 56.476 56.287 -0.532 0.000 0.945 92 K CB -0.376 31.711 32.500 -0.688 0.000 0.750 92 K HN 0.416 nan 8.250 nan 0.000 0.464 93 F N 2.987 122.937 119.950 0.000 0.000 2.405 93 F HA 0.298 4.826 4.527 0.001 0.000 0.355 93 F C 0.499 176.313 175.800 0.023 0.000 1.121 93 F CA -1.267 56.723 58.000 -0.016 0.000 1.112 93 F CB 0.957 39.935 39.000 -0.036 0.000 1.126 93 F HN -0.320 nan 8.300 nan 0.000 0.481 94 K N 2.651 123.158 120.400 0.178 0.000 2.326 94 K HA 0.356 4.677 4.320 0.001 0.000 0.275 94 K C 0.874 177.587 176.600 0.188 0.000 1.018 94 K CA 0.519 56.882 56.287 0.126 0.000 0.962 94 K CB 0.760 33.300 32.500 0.067 0.000 0.953 94 K HN 0.892 nan 8.250 nan 0.000 0.475 95 G N 2.260 111.113 108.800 0.088 0.000 2.574 95 G HA2 -0.366 3.594 3.960 0.001 0.000 0.286 95 G HA3 -0.366 3.594 3.960 0.001 0.000 0.286 95 G C -0.247 174.704 174.900 0.087 0.000 1.212 95 G CA 0.435 45.539 45.100 0.007 0.000 0.979 95 G HN 0.929 nan 8.290 nan 0.000 0.557 96 H N 0.178 119.254 119.070 0.009 0.000 2.655 96 H HA -0.184 4.373 4.556 0.001 0.000 0.313 96 H C 2.090 177.428 175.328 0.016 0.000 1.141 96 H CA 1.353 57.404 56.048 0.004 0.000 1.138 96 H CB -0.952 28.807 29.762 -0.006 0.000 1.446 96 H HN 0.667 nan 8.280 nan 0.000 0.415 97 R N 0.053 120.588 120.500 0.059 0.000 2.091 97 R HA -0.134 4.207 4.340 0.001 0.000 0.238 97 R C 2.426 178.757 176.300 0.051 0.000 1.136 97 R CA 1.921 58.051 56.100 0.050 0.000 0.959 97 R CB -0.086 30.226 30.300 0.019 0.000 0.856 97 R HN 0.345 nan 8.270 nan 0.000 0.437 98 M N 0.077 119.706 119.600 0.047 0.000 2.117 98 M HA -0.126 4.354 4.480 0.001 0.000 0.262 98 M C 2.594 178.927 176.300 0.056 0.000 1.065 98 M CA 1.778 57.104 55.300 0.044 0.000 1.114 98 M CB -0.374 32.250 32.600 0.041 0.000 1.361 98 M HN 0.242 nan 8.290 nan 0.000 0.408 99 A N 0.812 123.675 122.820 0.072 0.000 1.858 99 A HA -0.187 4.134 4.320 0.001 0.000 0.216 99 A C 2.141 179.758 177.584 0.056 0.000 1.190 99 A CA 1.824 53.897 52.037 0.060 0.000 0.617 99 A CB -0.601 18.438 19.000 0.065 0.000 0.827 99 A HN 0.423 nan 8.150 nan 0.000 0.443 100 K N -0.887 119.557 120.400 0.073 0.000 2.063 100 K HA -0.133 4.187 4.320 0.001 0.000 0.208 100 K C 2.122 178.766 176.600 0.073 0.000 1.048 100 K CA 1.200 57.530 56.287 0.072 0.000 0.928 100 K CB -0.514 32.040 32.500 0.090 0.000 0.713 100 K HN 0.489 nan 8.250 nan 0.000 0.442 101 G N 1.164 110.006 108.800 0.070 0.000 2.422 101 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 101 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 101 G C 1.628 176.603 174.900 0.125 0.000 1.146 101 G CA 0.981 46.129 45.100 0.081 0.000 0.769 101 G HN 0.362 nan 8.290 nan 0.000 0.547 102 A N 0.445 123.326 122.820 0.102 0.000 1.877 102 A HA 0.056 4.376 4.320 0.001 0.000 0.216 102 A C 2.350 179.997 177.584 0.104 0.000 1.186 102 A CA 1.697 53.802 52.037 0.113 0.000 0.620 102 A CB -0.481 18.566 19.000 0.079 0.000 0.822 102 A HN 0.436 nan 8.150 nan 0.000 0.443 103 L N 0.101 121.365 121.223 0.069 0.000 2.046 103 L HA -0.128 4.213 4.340 0.001 0.000 0.208 103 L C 2.267 179.176 176.870 0.065 0.000 1.077 103 L CA 2.607 57.472 54.840 0.043 0.000 0.747 103 L CB -0.670 41.399 42.059 0.016 0.000 0.896 103 L HN 0.605 nan 8.230 nan 0.000 0.432 104 E N -0.844 119.410 120.200 0.090 0.000 2.077 104 E HA -0.288 4.062 4.350 0.001 0.000 0.193 104 E C 2.246 178.937 176.600 0.153 0.000 0.989 104 E CA 1.605 58.068 56.400 0.105 0.000 0.800 104 E CB -0.204 29.566 29.700 0.115 0.000 0.746 104 E HN 0.564 nan 8.360 nan 0.000 0.452 105 M N 0.250 119.982 119.600 0.220 0.000 2.080 105 M HA -0.220 4.261 4.480 0.001 0.000 0.260 105 M C 2.291 178.739 176.300 0.247 0.000 1.068 105 M CA 1.833 57.318 55.300 0.309 0.000 1.109 105 M CB -0.194 32.595 32.600 0.314 0.000 1.342 105 M HN 0.226 nan 8.290 nan 0.000 0.405 106 A N -0.496 122.418 122.820 0.157 0.000 1.865 106 A HA -0.147 4.173 4.320 0.001 0.000 0.217 106 A C 2.045 179.674 177.584 0.076 0.000 1.191 106 A CA 1.963 54.058 52.037 0.097 0.000 0.623 106 A CB -1.174 17.837 19.000 0.018 0.000 0.826 106 A HN 0.402 nan 8.150 nan 0.000 0.444 107 V N -0.251 119.698 119.914 0.059 0.000 2.287 107 V HA -0.258 3.862 4.120 0.001 0.000 0.248 107 V C 2.524 178.646 176.094 0.046 0.000 1.053 107 V CA 2.114 64.438 62.300 0.039 0.000 1.027 107 V CB -0.827 31.015 31.823 0.030 0.000 0.646 107 V HN 0.606 nan 8.190 nan 0.000 0.447 108 L N 0.685 121.940 121.223 0.052 0.000 2.012 108 L HA -0.215 4.125 4.340 0.001 0.000 0.210 108 L C 2.131 179.006 176.870 0.009 0.000 1.073 108 L CA 2.625 57.447 54.840 -0.029 0.000 0.748 108 L CB -0.908 41.097 42.059 -0.089 0.000 0.891 108 L HN 0.454 nan 8.230 nan 0.000 0.431 109 D N -0.735 119.798 120.400 0.222 0.000 2.117 109 D HA -0.166 4.475 4.640 0.001 0.000 0.197 109 D C 2.101 178.513 176.300 0.187 0.000 0.987 109 D CA 1.391 55.603 54.000 0.354 0.000 0.829 109 D CB -0.040 40.988 40.800 0.380 0.000 0.961 109 D HN 0.447 nan 8.370 nan 0.000 0.460 110 A N 0.288 123.180 122.820 0.121 0.000 1.933 110 A HA -0.178 4.143 4.320 0.001 0.000 0.218 110 A C 2.166 179.801 177.584 0.085 0.000 1.175 110 A CA 1.782 53.868 52.037 0.083 0.000 0.628 110 A CB -0.704 18.322 19.000 0.042 0.000 0.814 110 A HN 0.430 nan 8.150 nan 0.000 0.444 111 E N -0.087 120.159 120.200 0.077 0.000 2.072 111 E HA -0.119 4.232 4.350 0.001 0.000 0.191 111 E C 1.915 178.611 176.600 0.160 0.000 0.985 111 E CA 0.886 57.349 56.400 0.106 0.000 0.801 111 E CB -0.185 29.535 29.700 0.033 0.000 0.750 111 E HN 0.613 nan 8.360 nan 0.000 0.452 112 L N 0.226 121.486 121.223 0.063 0.000 2.093 112 L HA -0.128 4.212 4.340 0.001 0.000 0.208 112 L C 2.806 179.748 176.870 0.119 0.000 1.085 112 L CA 1.090 55.961 54.840 0.051 0.000 0.755 112 L CB -0.390 41.645 42.059 -0.040 0.000 0.904 112 L HN 0.122 nan 8.230 nan 0.000 0.435 113 R N -0.021 120.551 120.500 0.121 0.000 2.081 113 R HA -0.126 4.215 4.340 0.001 0.000 0.235 113 R C 2.468 178.815 176.300 0.078 0.000 1.131 113 R CA 1.340 57.503 56.100 0.104 0.000 0.960 113 R CB -0.442 29.922 30.300 0.107 0.000 0.856 113 R HN 0.335 nan 8.270 nan 0.000 0.436 114 A N 0.498 123.364 122.820 0.077 0.000 1.940 114 A HA -0.192 4.128 4.320 0.001 0.000 0.219 114 A C 1.300 178.821 177.584 -0.106 0.000 1.176 114 A CA 1.607 53.638 52.037 -0.011 0.000 0.631 114 A CB -0.550 18.440 19.000 -0.017 0.000 0.814 114 A HN 0.382 nan 8.150 nan 0.000 0.446 115 H N -1.373 117.701 119.070 0.006 0.000 2.539 115 H HA 0.313 4.869 4.556 0.001 0.000 0.269 115 H C 0.097 175.430 175.328 0.008 0.000 0.980 115 H CA 0.441 56.490 56.048 0.002 0.000 1.152 115 H CB 0.020 29.778 29.762 -0.007 0.000 1.407 115 H HN 0.621 nan 8.280 nan 0.000 0.564 116 E N 0.211 120.470 120.200 0.099 0.000 2.360 116 E HA -0.265 4.085 4.350 0.001 0.000 0.238 116 E C -0.008 176.638 176.600 0.076 0.000 1.186 116 E CA 0.169 56.612 56.400 0.071 0.000 0.719 116 E CB -0.546 29.182 29.700 0.046 0.000 1.236 116 E HN 0.449 nan 8.360 nan 0.000 0.386 117 R N 0.473 121.025 120.500 0.086 0.000 2.664 117 R HA 0.499 4.840 4.340 0.001 0.000 0.286 117 R C -0.284 176.055 176.300 0.066 0.000 0.967 117 R CA -0.016 56.120 56.100 0.059 0.000 0.933 117 R CB 1.228 31.546 30.300 0.031 0.000 1.146 117 R HN 0.129 nan 8.270 nan 0.000 0.468 118 S N 2.316 118.056 115.700 0.067 0.000 2.616 118 S HA 0.221 4.691 4.470 0.001 0.000 0.277 118 S C 0.871 175.542 174.600 0.118 0.000 1.234 118 S CA -0.671 57.598 58.200 0.115 0.000 1.028 118 S CB 0.823 64.085 63.200 0.102 0.000 0.988 118 S HN 0.586 nan 8.310 nan 0.000 0.522 119 F N 1.657 121.589 119.950 -0.029 0.000 2.091 119 F HA -0.107 4.420 4.527 0.001 0.000 0.299 119 F C 2.800 178.572 175.800 -0.045 0.000 1.103 119 F CA 2.140 60.105 58.000 -0.058 0.000 1.228 119 F CB -0.987 37.943 39.000 -0.118 0.000 0.984 119 F HN 0.825 nan 8.300 nan 0.000 0.477 120 A N -0.428 122.488 122.820 0.160 0.000 1.940 120 A HA -0.100 4.221 4.320 0.001 0.000 0.219 120 A C 2.371 179.978 177.584 0.038 0.000 1.176 120 A CA 1.796 53.878 52.037 0.076 0.000 0.631 120 A CB -1.303 17.732 19.000 0.059 0.000 0.814 120 A HN 0.352 nan 8.150 nan 0.000 0.446 121 A N -0.460 122.381 122.820 0.035 0.000 1.898 121 A HA -0.088 4.232 4.320 0.001 0.000 0.216 121 A C 1.967 179.543 177.584 -0.013 0.000 1.181 121 A CA 1.969 54.014 52.037 0.013 0.000 0.620 121 A CB -0.433 18.577 19.000 0.017 0.000 0.819 121 A HN 0.521 nan 8.150 nan 0.000 0.442 122 E N 0.185 120.361 120.200 -0.040 0.000 2.077 122 E HA -0.105 4.245 4.350 0.001 0.000 0.193 122 E C 1.797 178.359 176.600 -0.064 0.000 0.989 122 E CA 1.238 57.586 56.400 -0.087 0.000 0.800 122 E CB -0.317 29.269 29.700 -0.191 0.000 0.746 122 E HN 0.595 nan 8.360 nan 0.000 0.452 123 L N -1.537 119.663 121.223 -0.039 0.000 2.179 123 L HA 0.154 4.494 4.340 0.001 0.000 0.208 123 L C 1.333 178.190 176.870 -0.022 0.000 1.096 123 L CA 0.643 55.474 54.840 -0.015 0.000 0.779 123 L CB -0.069 42.007 42.059 0.028 0.000 0.922 123 L HN 0.449 nan 8.230 nan 0.000 0.443 124 G N 0.194 108.987 108.800 -0.013 0.000 2.181 124 G HA2 -0.223 3.738 3.960 0.001 0.000 0.152 124 G HA3 -0.223 3.738 3.960 0.001 0.000 0.152 124 G C 0.229 175.131 174.900 0.004 0.000 1.026 124 G CA 0.153 45.250 45.100 -0.005 0.000 0.699 124 G HN 0.226 nan 8.290 nan 0.000 0.497 125 S N -0.853 114.851 115.700 0.007 0.000 2.561 125 S HA 0.292 4.762 4.470 0.001 0.000 0.294 125 S C 1.725 176.345 174.600 0.034 0.000 1.294 125 S CA 1.108 59.317 58.200 0.015 0.000 1.055 125 S CB 1.077 64.287 63.200 0.018 0.000 0.819 125 S HN 1.646 nan 8.310 nan 0.000 0.503 126 V N 2.128 122.072 119.914 0.050 0.000 3.548 126 V HA 0.514 4.635 4.120 0.001 0.000 0.279 126 V C 0.661 176.791 176.094 0.060 0.000 1.446 126 V CA -0.247 62.088 62.300 0.059 0.000 1.023 126 V CB -0.527 31.343 31.823 0.077 0.000 0.820 126 V HN 0.695 nan 8.190 nan 0.000 0.438 127 R N 0.451 120.988 120.500 0.061 0.000 2.892 127 R HA 0.566 4.907 4.340 0.001 0.000 0.265 127 R C -0.542 175.793 176.300 0.059 0.000 1.025 127 R CA -0.371 55.769 56.100 0.067 0.000 0.982 127 R CB 1.808 32.157 30.300 0.082 0.000 1.185 127 R HN 0.126 nan 8.270 nan 0.000 0.484 128 D N -0.416 120.024 120.400 0.066 0.000 2.433 128 D HA 0.063 4.704 4.640 0.001 0.000 0.211 128 D C -0.251 176.098 176.300 0.082 0.000 1.114 128 D CA 0.453 54.490 54.000 0.063 0.000 0.837 128 D CB 0.873 41.703 40.800 0.051 0.000 0.984 128 D HN 0.421 nan 8.370 nan 0.000 0.505 129 S N 0.077 115.844 115.700 0.111 0.000 2.547 129 S HA 0.580 5.050 4.470 0.001 0.000 0.270 129 S C -0.987 173.725 174.600 0.187 0.000 1.150 129 S CA -0.778 57.522 58.200 0.166 0.000 0.850 129 S CB 1.879 65.204 63.200 0.209 0.000 1.118 129 S HN -0.003 nan 8.310 nan 0.000 0.461 130 V N -1.054 118.924 119.914 0.107 0.000 2.876 130 V HA 0.887 5.007 4.120 0.001 0.000 0.312 130 V C -3.070 172.787 176.094 -0.394 0.000 1.085 130 V CA -2.730 59.532 62.300 -0.062 0.000 0.945 130 V CB 1.698 33.496 31.823 -0.041 0.000 1.017 130 V HN 0.790 nan 8.190 nan 0.000 0.428 131 P HA 0.351 nan 4.420 nan 0.000 0.276 131 P C -0.640 176.528 177.300 -0.220 0.000 1.235 131 P CA -0.038 62.681 63.100 -0.635 0.000 0.772 131 P CB 0.673 32.183 31.700 -0.316 0.000 0.871 132 C N 3.306 122.531 119.300 -0.124 0.000 2.379 132 C HA 0.780 5.241 4.460 0.001 0.000 0.323 132 C C 1.078 176.156 174.990 0.146 0.000 1.262 132 C CA -0.216 58.829 59.018 0.045 0.000 1.581 132 C CB 1.353 29.174 27.740 0.134 0.000 2.221 132 C HN 0.688 nan 8.230 nan 0.000 0.497 133 G N 0.690 109.529 108.800 0.065 0.000 2.705 133 G HA2 0.699 4.660 3.960 0.001 0.000 0.299 133 G HA3 0.699 4.660 3.960 0.001 0.000 0.299 133 G C -1.208 173.572 174.900 -0.200 0.000 1.315 133 G CA -0.356 44.732 45.100 -0.019 0.000 1.045 133 G HN 0.804 nan 8.290 nan 0.000 0.517 134 V N -0.997 118.677 119.914 -0.400 0.000 2.925 134 V HA 0.722 4.842 4.120 0.001 0.000 0.311 134 V C -0.508 175.330 176.094 -0.428 0.000 1.104 134 V CA -0.746 61.139 62.300 -0.693 0.000 0.954 134 V CB 2.276 33.249 31.823 -1.416 0.000 1.022 134 V HN 0.789 nan 8.190 nan 0.000 0.427 135 S N 4.289 119.775 115.700 -0.356 0.000 2.420 135 S HA 0.628 5.098 4.470 0.001 0.000 0.313 135 S C -0.783 173.801 174.600 -0.027 0.000 1.079 135 S CA -0.466 57.681 58.200 -0.088 0.000 1.104 135 S CB 0.636 63.881 63.200 0.075 0.000 0.969 135 S HN 0.685 nan 8.310 nan 0.000 0.471 136 V N 5.334 125.265 119.914 0.028 0.000 2.407 136 V HA 0.563 4.684 4.120 0.001 0.000 0.278 136 V C 1.305 177.508 176.094 0.182 0.000 1.037 136 V CA -0.571 61.804 62.300 0.124 0.000 0.900 136 V CB 1.098 32.973 31.823 0.088 0.000 0.983 136 V HN 0.900 nan 8.190 nan 0.000 0.459 137 G N 3.835 112.731 108.800 0.160 0.000 2.611 137 G HA2 0.499 4.460 3.960 0.001 0.000 0.273 137 G HA3 0.499 4.460 3.960 0.001 0.000 0.273 137 G C -0.213 174.611 174.900 -0.126 0.000 1.305 137 G CA -0.784 44.179 45.100 -0.227 0.000 1.010 137 G HN 0.659 nan 8.290 nan 0.000 0.509 138 I N 0.955 121.332 120.570 -0.321 0.000 2.496 138 I HA 0.144 4.314 4.170 0.001 0.000 0.285 138 I C 0.457 176.226 176.117 -0.580 0.000 1.080 138 I CA -0.234 60.745 61.300 -0.535 0.000 1.404 138 I CB 1.024 38.590 38.000 -0.723 0.000 1.403 138 I HN 0.117 nan 8.210 nan 0.000 0.539 139 M N 3.827 122.972 119.600 -0.758 0.000 2.513 139 M HA 0.247 4.727 4.480 0.001 0.000 0.291 139 M C 0.751 176.628 176.300 -0.704 0.000 1.190 139 M CA -0.394 54.626 55.300 -0.468 0.000 0.960 139 M CB 0.856 33.452 32.600 -0.006 0.000 1.517 139 M HN 0.471 nan 8.290 nan 0.000 0.499 140 D N 0.486 120.700 120.400 -0.309 0.000 2.305 140 D HA 0.027 4.667 4.640 0.001 0.000 0.206 140 D C 0.589 176.852 176.300 -0.061 0.000 0.974 140 D CA 0.895 54.766 54.000 -0.214 0.000 0.871 140 D CB 0.657 41.390 40.800 -0.112 0.000 0.947 140 D HN 0.729 nan 8.370 nan 0.000 0.516 141 T N -2.390 112.201 114.554 0.062 0.000 2.894 141 T HA 0.282 4.632 4.350 0.001 0.000 0.309 141 T C 1.026 175.932 174.700 0.342 0.000 1.208 141 T CA -0.755 61.462 62.100 0.195 0.000 1.016 141 T CB 1.333 70.262 68.868 0.101 0.000 1.192 141 T HN -0.309 nan 8.240 nan 0.000 0.491 142 I N 1.853 122.601 120.570 0.296 0.000 2.226 142 I HA 0.023 4.194 4.170 0.001 0.000 0.245 142 I C -0.558 175.641 176.117 0.137 0.000 1.100 142 I CA 0.707 62.120 61.300 0.188 0.000 1.374 142 I CB -2.065 35.954 38.000 0.031 0.000 1.057 142 I HN 0.593 nan 8.210 nan 0.000 0.413 143 P HA -0.220 nan 4.420 nan 0.000 0.215 143 P C 1.714 179.070 177.300 0.094 0.000 1.153 143 P CA 1.563 64.707 63.100 0.073 0.000 0.853 143 P CB -0.207 31.523 31.700 0.050 0.000 0.788 144 Q N -0.374 119.490 119.800 0.108 0.000 2.050 144 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 144 Q C 2.192 178.270 176.000 0.130 0.000 0.980 144 Q CA 1.237 57.098 55.803 0.096 0.000 0.840 144 Q CB -0.652 28.130 28.738 0.073 0.000 0.898 144 Q HN 0.096 nan 8.270 nan 0.000 0.424 145 L N 0.658 122.001 121.223 0.200 0.000 2.042 145 L HA -0.171 4.169 4.340 0.001 0.000 0.210 145 L C 2.098 179.086 176.870 0.198 0.000 1.076 145 L CA 1.579 56.559 54.840 0.232 0.000 0.749 145 L CB -0.424 41.849 42.059 0.356 0.000 0.893 145 L HN 0.302 nan 8.230 nan 0.000 0.432 146 L N -0.546 120.798 121.223 0.202 0.000 2.083 146 L HA -0.199 4.141 4.340 0.001 0.000 0.209 146 L C 2.259 179.325 176.870 0.327 0.000 1.083 146 L CA 1.236 56.257 54.840 0.301 0.000 0.752 146 L CB -0.833 41.330 42.059 0.173 0.000 0.899 146 L HN 0.355 nan 8.230 nan 0.000 0.433 147 D N -0.352 120.155 120.400 0.178 0.000 2.084 147 D HA -0.132 4.509 4.640 0.001 0.000 0.196 147 D C 2.352 178.677 176.300 0.041 0.000 0.985 147 D CA 1.124 55.196 54.000 0.120 0.000 0.826 147 D CB -0.240 40.598 40.800 0.062 0.000 0.978 147 D HN 0.038 nan 8.370 nan 0.000 0.456 148 V N 1.142 121.063 119.914 0.012 0.000 2.250 148 V HA -0.262 3.859 4.120 0.001 0.000 0.250 148 V C 2.736 178.778 176.094 -0.087 0.000 1.060 148 V CA 1.372 63.619 62.300 -0.088 0.000 1.030 148 V CB -0.642 31.205 31.823 0.041 0.000 0.643 148 V HN 0.049 nan 8.190 nan 0.000 0.445 149 V N 0.685 120.619 119.914 0.033 0.000 2.332 149 V HA -0.217 3.903 4.120 0.001 0.000 0.248 149 V C 2.620 178.545 176.094 -0.282 0.000 1.055 149 V CA 2.172 64.439 62.300 -0.055 0.000 1.038 149 V CB -1.542 30.188 31.823 -0.154 0.000 0.651 149 V HN 0.637 nan 8.190 nan 0.000 0.450 150 G N 0.219 108.884 108.800 -0.225 0.000 2.491 150 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 150 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 150 G C 1.647 176.489 174.900 -0.097 0.000 1.180 150 G CA 1.136 46.151 45.100 -0.141 0.000 0.774 150 G HN 0.587 nan 8.290 nan 0.000 0.562 151 G N 0.020 108.751 108.800 -0.115 0.000 2.491 151 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 151 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 151 G C 1.621 176.461 174.900 -0.100 0.000 1.180 151 G CA 1.105 46.113 45.100 -0.153 0.000 0.774 151 G HN 0.516 nan 8.290 nan 0.000 0.562 152 Y N 0.457 120.759 120.300 0.003 0.000 2.114 152 Y HA -0.146 4.404 4.550 0.001 0.000 0.282 152 Y C 2.891 178.874 175.900 0.139 0.000 1.165 152 Y CA 0.809 58.978 58.100 0.115 0.000 1.148 152 Y CB -0.316 38.131 38.460 -0.022 0.000 0.972 152 Y HN 0.080 nan 8.280 nan 0.000 0.504 153 L N -0.266 121.040 121.223 0.138 0.000 2.042 153 L HA -0.291 4.050 4.340 0.001 0.000 0.210 153 L C 1.934 178.831 176.870 0.045 0.000 1.076 153 L CA 1.344 56.209 54.840 0.041 0.000 0.749 153 L CB -0.490 41.499 42.059 -0.116 0.000 0.893 153 L HN 0.278 nan 8.230 nan 0.000 0.432 154 D N -0.032 120.387 120.400 0.032 0.000 2.117 154 D HA -0.173 4.467 4.640 0.001 0.000 0.197 154 D C 2.014 178.322 176.300 0.013 0.000 0.987 154 D CA 1.136 55.148 54.000 0.021 0.000 0.829 154 D CB -0.104 40.702 40.800 0.010 0.000 0.961 154 D HN 0.431 nan 8.370 nan 0.000 0.460 155 E N -0.395 119.827 120.200 0.036 0.000 2.409 155 E HA 0.079 4.430 4.350 0.001 0.000 0.198 155 E C 1.230 177.754 176.600 -0.126 0.000 1.024 155 E CA 0.678 57.063 56.400 -0.025 0.000 0.861 155 E CB 0.082 29.791 29.700 0.015 0.000 0.788 155 E HN 0.327 nan 8.360 nan 0.000 0.521 156 G N 0.256 109.010 108.800 -0.077 0.000 2.154 156 G HA2 -0.254 3.706 3.960 0.001 0.000 0.186 156 G HA3 -0.254 3.706 3.960 0.001 0.000 0.186 156 G C -0.242 174.577 174.900 -0.135 0.000 1.000 156 G CA -0.522 44.517 45.100 -0.102 0.000 0.664 156 G HN 0.212 nan 8.290 nan 0.000 0.513 157 Y N -0.089 120.225 120.300 0.024 0.000 2.597 157 Y HA 0.238 4.788 4.550 0.001 0.000 0.336 157 Y C 1.936 177.824 175.900 -0.020 0.000 1.216 157 Y CA 0.671 58.765 58.100 -0.009 0.000 1.463 157 Y CB 1.248 39.685 38.460 -0.040 0.000 1.303 157 Y HN 0.371 nan 8.280 nan 0.000 0.576 158 V N 0.976 120.970 119.914 0.132 0.000 3.506 158 V HA 0.262 4.383 4.120 0.001 0.000 0.263 158 V C 0.371 176.476 176.094 0.019 0.000 1.203 158 V CA 0.589 62.923 62.300 0.056 0.000 1.133 158 V CB -0.122 31.723 31.823 0.036 0.000 0.802 158 V HN 0.796 nan 8.190 nan 0.000 0.459 159 R N 0.236 120.738 120.500 0.004 0.000 2.663 159 R HA 0.473 4.814 4.340 0.001 0.000 0.267 159 R C -2.279 173.967 176.300 -0.090 0.000 1.038 159 R CA -0.724 55.343 56.100 -0.055 0.000 0.886 159 R CB 1.934 32.175 30.300 -0.099 0.000 1.249 159 R HN 0.177 nan 8.270 nan 0.000 0.463 160 I N 2.402 122.911 120.570 -0.102 0.000 2.569 160 I HA 0.439 4.609 4.170 0.001 0.000 0.296 160 I C -0.333 175.716 176.117 -0.113 0.000 1.028 160 I CA -0.759 60.469 61.300 -0.120 0.000 1.082 160 I CB 1.777 39.720 38.000 -0.095 0.000 1.264 160 I HN 0.617 nan 8.210 nan 0.000 0.429 161 K N 6.747 127.081 120.400 -0.110 0.000 2.345 161 K HA 0.719 5.040 4.320 0.001 0.000 0.255 161 K C -2.006 174.593 176.600 -0.001 0.000 0.934 161 K CA -0.578 55.671 56.287 -0.064 0.000 0.801 161 K CB 1.984 34.443 32.500 -0.069 0.000 1.137 161 K HN 0.588 nan 8.250 nan 0.000 0.424 162 L N 3.522 124.766 121.223 0.034 0.000 2.333 162 L HA 0.412 4.752 4.340 0.001 0.000 0.280 162 L C -0.447 176.495 176.870 0.120 0.000 1.004 162 L CA -1.296 53.593 54.840 0.081 0.000 0.820 162 L CB 1.679 43.772 42.059 0.058 0.000 1.247 162 L HN 0.539 nan 8.230 nan 0.000 0.416 163 K N 3.944 124.422 120.400 0.129 0.000 2.412 163 K HA 0.437 4.757 4.320 0.001 0.000 0.281 163 K C -0.432 176.294 176.600 0.210 0.000 1.027 163 K CA 0.238 56.582 56.287 0.095 0.000 0.989 163 K CB 0.353 32.804 32.500 -0.081 0.000 0.935 163 K HN 0.531 nan 8.250 nan 0.000 0.475 164 I N -1.962 118.737 120.570 0.214 0.000 3.239 164 I HA 0.685 4.856 4.170 0.001 0.000 0.314 164 I C -0.709 175.563 176.117 0.260 0.000 1.126 164 I CA -0.918 60.577 61.300 0.326 0.000 0.973 164 I CB 2.495 40.664 38.000 0.282 0.000 1.252 164 I HN 0.562 nan 8.210 nan 0.000 0.463 165 E N 2.022 122.401 120.200 0.299 0.000 2.389 165 E HA 0.352 4.702 4.350 0.001 0.000 0.281 165 E C -2.960 173.705 176.600 0.110 0.000 1.072 165 E CA -1.740 54.695 56.400 0.059 0.000 0.845 165 E CB 2.408 32.122 29.700 0.024 0.000 1.239 165 E HN 0.388 nan 8.360 nan 0.000 0.434 166 P HA 0.040 nan 4.420 nan 0.000 0.255 166 P C 0.490 177.856 177.300 0.110 0.000 1.161 166 P CA 1.971 65.094 63.100 0.039 0.000 0.768 166 P CB 0.090 31.725 31.700 -0.108 0.000 0.746 167 G N 1.921 110.827 108.800 0.177 0.000 2.159 167 G HA2 -0.178 3.783 3.960 0.001 0.000 0.227 167 G HA3 -0.178 3.783 3.960 0.001 0.000 0.227 167 G C -0.369 174.707 174.900 0.293 0.000 0.986 167 G CA -0.332 44.873 45.100 0.174 0.000 0.651 167 G HN 0.606 nan 8.290 nan 0.000 0.523 168 W N 1.392 122.721 121.300 0.048 0.000 1.328 168 W HA 0.368 5.029 4.660 0.001 0.000 0.320 168 W C -0.977 175.581 176.519 0.066 0.000 0.959 168 W CA 0.192 57.556 57.345 0.032 0.000 1.207 168 W CB 0.298 29.758 29.460 0.001 0.000 1.304 168 W HN 0.146 nan 8.180 nan 0.000 0.408 169 D N -0.131 120.238 120.400 -0.052 0.000 3.100 169 D HA 0.061 4.702 4.640 0.001 0.000 0.197 169 D C 1.891 178.085 176.300 -0.177 0.000 1.362 169 D CA 0.192 54.165 54.000 -0.045 0.000 1.477 169 D CB -0.045 40.783 40.800 0.046 0.000 1.048 169 D HN -0.088 nan 8.370 nan 0.000 0.186 170 V N 2.133 121.983 119.914 -0.107 0.000 2.287 170 V HA -0.204 3.916 4.120 0.001 0.000 0.248 170 V C 2.328 178.267 176.094 -0.257 0.000 1.053 170 V CA 1.838 64.067 62.300 -0.118 0.000 1.027 170 V CB -0.597 31.237 31.823 0.018 0.000 0.646 170 V HN 0.200 nan 8.190 nan 0.000 0.447 171 E N 0.230 120.288 120.200 -0.237 0.000 2.005 171 E HA -0.176 4.174 4.350 0.001 0.000 0.198 171 E C 0.405 176.755 176.600 -0.417 0.000 1.010 171 E CA 2.033 58.263 56.400 -0.283 0.000 0.825 171 E CB -2.234 27.335 29.700 -0.219 0.000 0.769 171 E HN 0.498 nan 8.360 nan 0.000 0.456 172 P HA -0.139 nan 4.420 nan 0.000 0.217 172 P C 1.839 178.871 177.300 -0.446 0.000 1.151 172 P CA 1.165 63.845 63.100 -0.699 0.000 0.849 172 P CB -0.126 30.814 31.700 -1.266 0.000 0.787 173 V N 0.047 119.687 119.914 -0.456 0.000 2.379 173 V HA -0.179 3.941 4.120 0.001 0.000 0.245 173 V C 2.907 178.594 176.094 -0.677 0.000 1.044 173 V CA 1.937 63.953 62.300 -0.475 0.000 1.036 173 V CB -1.101 30.443 31.823 -0.465 0.000 0.664 173 V HN 0.071 nan 8.190 nan 0.000 0.453 174 R N 0.908 120.925 120.500 -0.806 0.000 2.073 174 R HA -0.154 4.186 4.340 0.001 0.000 0.234 174 R C 2.256 178.346 176.300 -0.351 0.000 1.134 174 R CA 1.875 57.532 56.100 -0.738 0.000 0.952 174 R CB -0.609 29.437 30.300 -0.424 0.000 0.850 174 R HN 0.419 nan 8.270 nan 0.000 0.433 175 A N 0.159 122.812 122.820 -0.278 0.000 1.978 175 A HA -0.100 4.220 4.320 0.001 0.000 0.220 175 A C 2.230 179.744 177.584 -0.117 0.000 1.170 175 A CA 1.712 53.644 52.037 -0.176 0.000 0.636 175 A CB -0.381 18.519 19.000 -0.166 0.000 0.810 175 A HN 0.270 nan 8.150 nan 0.000 0.448 176 V N -0.856 119.004 119.914 -0.089 0.000 2.446 176 V HA -0.087 4.034 4.120 0.001 0.000 0.244 176 V C 2.603 178.760 176.094 0.104 0.000 1.039 176 V CA 1.817 64.178 62.300 0.101 0.000 1.045 176 V CB -0.585 31.298 31.823 0.099 0.000 0.681 176 V HN 0.482 nan 8.190 nan 0.000 0.459 177 R N 0.626 121.111 120.500 -0.025 0.000 2.081 177 R HA -0.142 4.198 4.340 0.001 0.000 0.235 177 R C 2.234 178.548 176.300 0.024 0.000 1.131 177 R CA 1.813 57.927 56.100 0.023 0.000 0.960 177 R CB -0.654 29.644 30.300 -0.003 0.000 0.856 177 R HN 0.643 nan 8.270 nan 0.000 0.436 178 E N -0.138 120.040 120.200 -0.035 0.000 2.031 178 E HA -0.263 4.087 4.350 0.001 0.000 0.193 178 E C 2.006 178.544 176.600 -0.105 0.000 0.994 178 E CA 1.630 58.000 56.400 -0.050 0.000 0.800 178 E CB -0.099 29.558 29.700 -0.072 0.000 0.752 178 E HN 0.224 nan 8.360 nan 0.000 0.447 179 R N -0.627 119.754 120.500 -0.199 0.000 2.073 179 R HA -0.083 4.258 4.340 0.001 0.000 0.229 179 R C 1.951 177.939 176.300 -0.520 0.000 1.120 179 R CA 1.702 57.536 56.100 -0.443 0.000 0.967 179 R CB -0.351 29.501 30.300 -0.746 0.000 0.862 179 R HN 0.155 nan 8.270 nan 0.000 0.436 180 F N 0.010 119.954 119.950 -0.010 0.000 2.749 180 F HA 0.440 4.967 4.527 0.001 0.000 0.300 180 F C 1.037 176.841 175.800 0.007 0.000 1.103 180 F CA 0.472 58.473 58.000 0.002 0.000 1.342 180 F CB 0.755 39.760 39.000 0.007 0.000 1.098 180 F HN 0.361 nan 8.300 nan 0.000 0.586 181 G N 0.577 109.451 108.800 0.124 0.000 2.612 181 G HA2 -0.184 3.777 3.960 0.001 0.000 0.686 181 G HA3 -0.184 3.777 3.960 0.001 0.000 0.686 181 G C -0.481 174.476 174.900 0.095 0.000 1.274 181 G CA -0.459 44.696 45.100 0.092 0.000 0.849 181 G HN 0.038 nan 8.290 nan 0.000 0.595 182 D N -0.165 120.280 120.400 0.074 0.000 2.354 182 D HA 0.129 4.770 4.640 0.001 0.000 0.209 182 D C 1.715 178.050 176.300 0.057 0.000 1.015 182 D CA 1.193 55.235 54.000 0.070 0.000 0.867 182 D CB 0.010 40.846 40.800 0.060 0.000 0.933 182 D HN 0.582 nan 8.370 nan 0.000 0.520 183 D N -0.201 120.233 120.400 0.057 0.000 2.355 183 D HA -0.010 4.631 4.640 0.001 0.000 0.218 183 D C 0.524 176.849 176.300 0.042 0.000 1.004 183 D CA 0.147 54.174 54.000 0.045 0.000 0.880 183 D CB 0.432 41.256 40.800 0.040 0.000 0.911 183 D HN -0.038 nan 8.370 nan 0.000 0.528 184 V N 1.376 121.320 119.914 0.049 0.000 2.686 184 V HA 0.040 4.160 4.120 0.001 0.000 0.295 184 V C 0.201 176.303 176.094 0.014 0.000 1.055 184 V CA -0.698 61.621 62.300 0.033 0.000 1.050 184 V CB 1.167 33.014 31.823 0.041 0.000 0.984 184 V HN 0.087 nan 8.190 nan 0.000 0.482 185 L N 5.618 126.837 121.223 -0.007 0.000 2.385 185 L HA 0.381 4.721 4.340 0.001 0.000 0.281 185 L C -0.323 176.519 176.870 -0.046 0.000 1.106 185 L CA 0.683 55.505 54.840 -0.030 0.000 0.856 185 L CB 0.444 42.474 42.059 -0.049 0.000 1.186 185 L HN 0.505 nan 8.230 nan 0.000 0.453 186 L N 4.692 125.893 121.223 -0.036 0.000 2.408 186 L HA 0.703 5.043 4.340 0.001 0.000 0.268 186 L C -0.751 176.094 176.870 -0.041 0.000 0.986 186 L CA -0.046 54.770 54.840 -0.038 0.000 0.820 186 L CB 1.820 43.873 42.059 -0.010 0.000 1.303 186 L HN 0.791 nan 8.230 nan 0.000 0.411 187 Q N 3.423 123.191 119.800 -0.053 0.000 2.590 187 Q HA 0.794 5.134 4.340 0.001 0.000 0.295 187 Q C -1.680 174.315 176.000 -0.009 0.000 0.973 187 Q CA -1.064 54.715 55.803 -0.039 0.000 0.768 187 Q CB 2.282 30.961 28.738 -0.098 0.000 1.479 187 Q HN 0.567 nan 8.270 nan 0.000 0.419 188 V N -2.346 117.587 119.914 0.032 0.000 3.102 188 V HA 0.805 4.926 4.120 0.001 0.000 0.312 188 V C -1.537 174.629 176.094 0.120 0.000 1.135 188 V CA -0.660 61.682 62.300 0.069 0.000 1.022 188 V CB 2.088 33.948 31.823 0.062 0.000 1.056 188 V HN 0.908 nan 8.190 nan 0.000 0.436 189 D N 0.969 121.461 120.400 0.153 0.000 2.736 189 D HA 0.725 5.365 4.640 0.001 0.000 0.243 189 D C 0.391 176.815 176.300 0.207 0.000 1.304 189 D CA 0.212 54.330 54.000 0.197 0.000 0.934 189 D CB 2.059 42.989 40.800 0.217 0.000 1.382 189 D HN 0.875 nan 8.370 nan 0.000 0.571 190 A N 3.571 126.542 122.820 0.250 0.000 2.021 190 A HA 0.079 4.399 4.320 0.001 0.000 0.216 190 A C 0.884 178.595 177.584 0.213 0.000 1.163 190 A CA 0.623 52.833 52.037 0.289 0.000 0.676 190 A CB -0.650 18.628 19.000 0.463 0.000 0.818 190 A HN 0.812 nan 8.150 nan 0.000 0.453 191 N N -0.616 118.229 118.700 0.242 0.000 2.740 191 N HA -0.198 4.543 4.740 0.001 0.000 0.248 191 N C 0.309 175.950 175.510 0.218 0.000 1.062 191 N CA 1.211 54.433 53.050 0.287 0.000 0.704 191 N CB -1.825 36.926 38.487 0.440 0.000 0.968 191 N HN 1.091 nan 8.380 nan 0.000 0.547 192 T N -6.274 108.387 114.554 0.177 0.000 4.886 192 T HA -0.314 4.036 4.350 0.001 0.000 0.295 192 T C 0.910 175.659 174.700 0.080 0.000 1.495 192 T CA 1.487 63.666 62.100 0.131 0.000 2.670 192 T CB -1.784 67.125 68.868 0.069 0.000 1.686 192 T HN 0.824 nan 8.240 nan 0.000 0.981 193 A N -0.633 122.214 122.820 0.044 0.000 2.067 193 A HA 0.479 4.799 4.320 0.001 0.000 0.217 193 A C 0.740 178.122 177.584 -0.338 0.000 1.156 193 A CA 0.687 52.615 52.037 -0.181 0.000 0.683 193 A CB -0.235 18.584 19.000 -0.302 0.000 0.808 193 A HN 0.835 nan 8.150 nan 0.000 0.455 194 Y N -0.441 119.882 120.300 0.037 0.000 2.565 194 Y HA 0.528 5.079 4.550 0.001 0.000 0.325 194 Y C 1.005 176.900 175.900 -0.009 0.000 1.221 194 Y CA -0.207 57.902 58.100 0.015 0.000 1.316 194 Y CB 0.877 39.344 38.460 0.012 0.000 1.404 194 Y HN 0.087 nan 8.280 nan 0.000 0.527 195 T N -2.156 112.494 114.554 0.160 0.000 2.907 195 T HA 0.294 4.644 4.350 0.001 0.000 0.290 195 T C 0.274 174.996 174.700 0.037 0.000 1.066 195 T CA -0.819 61.317 62.100 0.060 0.000 1.012 195 T CB 1.235 70.124 68.868 0.035 0.000 1.184 195 T HN 0.512 nan 8.240 nan 0.000 0.522 196 L N 1.746 122.964 121.223 -0.008 0.000 2.127 196 L HA 0.197 4.538 4.340 0.001 0.000 0.211 196 L C 2.451 179.317 176.870 -0.006 0.000 1.089 196 L CA 2.464 57.289 54.840 -0.026 0.000 0.757 196 L CB -1.259 40.779 42.059 -0.035 0.000 0.899 196 L HN 1.007 nan 8.230 nan 0.000 0.434 197 G N -1.416 107.390 108.800 0.010 0.000 2.470 197 G HA2 -0.237 3.723 3.960 0.001 0.000 0.220 197 G HA3 -0.237 3.723 3.960 0.001 0.000 0.220 197 G C 1.189 176.106 174.900 0.029 0.000 1.121 197 G CA 0.756 45.866 45.100 0.017 0.000 0.766 197 G HN 0.420 nan 8.290 nan 0.000 0.553 198 D N 0.659 121.091 120.400 0.052 0.000 2.363 198 D HA 0.155 4.795 4.640 0.001 0.000 0.220 198 D C 2.596 178.898 176.300 0.003 0.000 0.994 198 D CA 0.633 54.679 54.000 0.076 0.000 0.890 198 D CB 0.039 40.969 40.800 0.217 0.000 0.906 198 D HN 0.276 nan 8.370 nan 0.000 0.530 199 A N 2.332 125.141 122.820 -0.018 0.000 1.896 199 A HA -0.210 4.110 4.320 0.001 0.000 0.220 199 A C -0.216 177.344 177.584 -0.041 0.000 1.206 199 A CA 1.698 53.709 52.037 -0.042 0.000 0.647 199 A CB -1.701 17.279 19.000 -0.034 0.000 0.828 199 A HN 0.202 nan 8.150 nan 0.000 0.455 200 P HA -0.197 nan 4.420 nan 0.000 0.217 200 P C 1.533 178.821 177.300 -0.019 0.000 1.148 200 P CA 1.757 64.847 63.100 -0.017 0.000 0.828 200 P CB -0.067 31.630 31.700 -0.005 0.000 0.783 201 Q N -0.093 119.696 119.800 -0.018 0.000 2.049 201 Q HA -0.063 4.278 4.340 0.001 0.000 0.198 201 Q C 2.159 178.117 176.000 -0.070 0.000 0.971 201 Q CA 1.520 57.311 55.803 -0.019 0.000 0.833 201 Q CB -1.282 27.464 28.738 0.014 0.000 0.896 201 Q HN 0.205 nan 8.270 nan 0.000 0.434 202 L N -0.138 121.005 121.223 -0.134 0.000 2.083 202 L HA -0.088 4.252 4.340 0.001 0.000 0.209 202 L C 2.266 179.082 176.870 -0.090 0.000 1.083 202 L CA 1.005 55.736 54.840 -0.180 0.000 0.752 202 L CB -0.740 41.168 42.059 -0.253 0.000 0.899 202 L HN 0.183 nan 8.230 nan 0.000 0.433 203 A N -0.070 122.712 122.820 -0.065 0.000 2.125 203 A HA -0.197 4.123 4.320 0.001 0.000 0.219 203 A C 2.343 179.902 177.584 -0.042 0.000 1.156 203 A CA 1.218 53.226 52.037 -0.048 0.000 0.671 203 A CB -0.546 18.430 19.000 -0.041 0.000 0.794 203 A HN 0.308 nan 8.150 nan 0.000 0.459 204 R N -0.859 119.625 120.500 -0.026 0.000 2.237 204 R HA 0.070 4.410 4.340 0.001 0.000 0.219 204 R C 1.233 177.565 176.300 0.052 0.000 1.080 204 R CA 0.783 56.886 56.100 0.005 0.000 0.995 204 R CB -0.263 30.055 30.300 0.030 0.000 0.875 204 R HN 0.560 nan 8.270 nan 0.000 0.462 205 L N -0.209 121.053 121.223 0.064 0.000 2.558 205 L HA 0.016 4.357 4.340 0.001 0.000 0.225 205 L C 1.083 177.977 176.870 0.040 0.000 1.128 205 L CA 0.046 55.004 54.840 0.196 0.000 0.868 205 L CB -0.065 42.086 42.059 0.153 0.000 1.006 205 L HN 0.020 nan 8.230 nan 0.000 0.454 206 D N 1.186 121.542 120.400 -0.073 0.000 2.191 206 D HA -0.198 4.443 4.640 0.001 0.000 0.190 206 D C -0.499 175.676 176.300 -0.207 0.000 1.007 206 D CA 1.691 55.623 54.000 -0.114 0.000 0.865 206 D CB -1.245 39.490 40.800 -0.109 0.000 0.929 206 D HN 0.289 nan 8.370 nan 0.000 0.447 207 P HA -0.038 nan 4.420 nan 0.000 0.233 207 P C 0.931 177.824 177.300 -0.677 0.000 1.167 207 P CA 0.651 63.393 63.100 -0.597 0.000 0.770 207 P CB -0.251 30.963 31.700 -0.811 0.000 0.837 208 F N -0.481 119.455 119.950 -0.024 0.000 2.797 208 F HA 0.325 4.853 4.527 0.001 0.000 0.302 208 F C 1.719 177.509 175.800 -0.016 0.000 1.130 208 F CA 0.385 58.373 58.000 -0.021 0.000 1.387 208 F CB -0.794 38.190 39.000 -0.027 0.000 1.107 208 F HN -0.035 nan 8.300 nan 0.000 0.577 209 G N 1.771 110.609 108.800 0.064 0.000 2.249 209 G HA2 -0.306 3.655 3.960 0.001 0.000 0.273 209 G HA3 -0.306 3.655 3.960 0.001 0.000 0.273 209 G C 0.158 175.092 174.900 0.056 0.000 1.036 209 G CA -0.334 44.793 45.100 0.044 0.000 0.824 209 G HN 0.296 nan 8.290 nan 0.000 0.504 210 L N -0.209 121.056 121.223 0.071 0.000 2.453 210 L HA 0.148 4.489 4.340 0.001 0.000 0.272 210 L C 2.269 179.152 176.870 0.021 0.000 1.182 210 L CA -0.527 54.343 54.840 0.050 0.000 0.858 210 L CB 0.590 42.685 42.059 0.060 0.000 1.120 210 L HN 0.150 nan 8.230 nan 0.000 0.474 211 L N 4.096 125.318 121.223 -0.002 0.000 2.083 211 L HA -0.130 4.211 4.340 0.001 0.000 0.209 211 L C 0.194 177.063 176.870 -0.002 0.000 1.083 211 L CA 1.271 56.100 54.840 -0.018 0.000 0.752 211 L CB -0.067 41.950 42.059 -0.070 0.000 0.899 211 L HN 0.595 nan 8.230 nan 0.000 0.433 212 L N -4.223 117.005 121.223 0.008 0.000 3.075 212 L HA 0.480 4.820 4.340 0.001 0.000 0.274 212 L C -1.074 175.831 176.870 0.058 0.000 1.006 212 L CA -0.782 54.084 54.840 0.044 0.000 0.972 212 L CB 1.580 43.685 42.059 0.077 0.000 1.515 212 L HN -0.164 nan 8.230 nan 0.000 0.402 213 I N 0.584 121.205 120.570 0.085 0.000 2.410 213 I HA 0.544 4.714 4.170 0.001 0.000 0.286 213 I C -0.683 175.525 176.117 0.152 0.000 1.009 213 I CA 0.056 61.416 61.300 0.099 0.000 1.111 213 I CB 1.514 39.552 38.000 0.064 0.000 1.262 213 I HN 0.824 nan 8.210 nan 0.000 0.443 214 E N 6.046 126.358 120.200 0.187 0.000 2.115 214 E HA 0.197 4.547 4.350 0.001 0.000 0.282 214 E C -0.458 176.275 176.600 0.221 0.000 0.987 214 E CA -0.520 56.017 56.400 0.228 0.000 0.797 214 E CB 0.760 30.642 29.700 0.303 0.000 1.086 214 E HN 0.635 nan 8.360 nan 0.000 0.397 215 Q N 3.434 123.356 119.800 0.202 0.000 2.447 215 Q HA -0.159 4.181 4.340 0.001 0.000 0.348 215 Q C -2.134 174.063 176.000 0.327 0.000 1.421 215 Q CA 0.496 56.444 55.803 0.242 0.000 0.978 215 Q CB -0.563 28.275 28.738 0.167 0.000 1.191 215 Q HN 0.533 nan 8.270 nan 0.000 0.371 216 P HA -0.129 nan 4.420 nan 0.000 0.217 216 P C 0.352 177.802 177.300 0.250 0.000 1.150 216 P CA 1.271 64.540 63.100 0.280 0.000 0.832 216 P CB 0.170 31.938 31.700 0.113 0.000 0.787 217 L N -0.803 120.525 121.223 0.175 0.000 2.492 217 L HA 0.335 4.676 4.340 0.001 0.000 0.263 217 L C 1.213 178.216 176.870 0.221 0.000 1.062 217 L CA -1.364 53.525 54.840 0.081 0.000 0.817 217 L CB -0.034 41.877 42.059 -0.246 0.000 1.441 217 L HN -0.061 nan 8.230 nan 0.000 0.493 218 E N 0.051 120.331 120.200 0.133 0.000 2.392 218 E HA -0.024 4.326 4.350 0.001 0.000 0.259 218 E C 0.416 177.075 176.600 0.098 0.000 1.108 218 E CA -0.382 56.069 56.400 0.085 0.000 0.916 218 E CB 1.034 30.751 29.700 0.030 0.000 0.989 218 E HN 0.708 nan 8.360 nan 0.000 0.432 219 E N 1.183 121.384 120.200 0.002 0.000 2.097 219 E HA -0.274 4.076 4.350 0.001 0.000 0.196 219 E C 1.073 177.657 176.600 -0.026 0.000 1.000 219 E CA 2.000 58.372 56.400 -0.048 0.000 0.804 219 E CB 0.101 29.729 29.700 -0.121 0.000 0.740 219 E HN 0.619 nan 8.360 nan 0.000 0.454 220 E N 0.641 120.836 120.200 -0.009 0.000 2.435 220 E HA -0.022 4.329 4.350 0.001 0.000 0.195 220 E C 0.080 176.698 176.600 0.031 0.000 1.029 220 E CA 0.538 56.936 56.400 -0.003 0.000 0.865 220 E CB 0.025 29.717 29.700 -0.013 0.000 0.833 220 E HN 0.102 nan 8.360 nan 0.000 0.510 221 D N 0.479 120.928 120.400 0.081 0.000 2.558 221 D HA 0.060 4.701 4.640 0.001 0.000 0.221 221 D C 0.642 177.084 176.300 0.236 0.000 1.143 221 D CA -0.086 53.987 54.000 0.121 0.000 1.010 221 D CB 0.446 41.297 40.800 0.085 0.000 1.068 221 D HN -0.150 nan 8.370 nan 0.000 0.511 222 V N 2.703 122.689 119.914 0.120 0.000 2.323 222 V HA -0.187 3.934 4.120 0.001 0.000 0.244 222 V C 2.547 178.707 176.094 0.111 0.000 1.041 222 V CA 1.018 63.379 62.300 0.100 0.000 1.025 222 V CB -0.414 31.418 31.823 0.015 0.000 0.656 222 V HN 0.523 nan 8.190 nan 0.000 0.451 223 L N 0.693 121.955 121.223 0.064 0.000 2.083 223 L HA -0.108 4.233 4.340 0.001 0.000 0.209 223 L C 2.620 179.515 176.870 0.042 0.000 1.083 223 L CA 1.739 56.604 54.840 0.042 0.000 0.752 223 L CB -1.112 40.959 42.059 0.020 0.000 0.899 223 L HN 0.495 nan 8.230 nan 0.000 0.433 224 G N -1.413 107.409 108.800 0.037 0.000 2.432 224 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 224 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 224 G C 1.167 176.027 174.900 -0.066 0.000 1.135 224 G CA 0.603 45.686 45.100 -0.027 0.000 0.767 224 G HN 0.408 nan 8.290 nan 0.000 0.550 225 H N 0.410 119.483 119.070 0.005 0.000 2.389 225 H HA 0.208 4.765 4.556 0.001 0.000 0.299 225 H C 2.825 178.154 175.328 0.001 0.000 1.081 225 H CA 1.266 57.318 56.048 0.007 0.000 1.345 225 H CB 0.072 29.838 29.762 0.006 0.000 1.393 225 H HN 0.387 nan 8.280 nan 0.000 0.520 226 A N 0.729 123.615 122.820 0.110 0.000 1.898 226 A HA -0.171 4.150 4.320 0.001 0.000 0.216 226 A C 2.196 179.796 177.584 0.026 0.000 1.181 226 A CA 1.550 53.620 52.037 0.054 0.000 0.620 226 A CB -0.166 18.853 19.000 0.033 0.000 0.819 226 A HN 0.260 nan 8.150 nan 0.000 0.442 227 E N -0.307 119.901 120.200 0.012 0.000 2.051 227 E HA -0.173 4.178 4.350 0.001 0.000 0.192 227 E C 1.986 178.578 176.600 -0.013 0.000 0.991 227 E CA 1.255 57.652 56.400 -0.004 0.000 0.799 227 E CB -0.566 29.126 29.700 -0.013 0.000 0.748 227 E HN 0.469 nan 8.360 nan 0.000 0.449 228 L N 0.772 121.978 121.223 -0.028 0.000 2.043 228 L HA -0.148 4.192 4.340 0.001 0.000 0.212 228 L C 2.125 178.986 176.870 -0.015 0.000 1.075 228 L CA 2.341 57.157 54.840 -0.039 0.000 0.752 228 L CB -0.827 41.180 42.059 -0.086 0.000 0.891 228 L HN 0.076 nan 8.230 nan 0.000 0.432 229 A N -0.779 122.046 122.820 0.009 0.000 1.969 229 A HA -0.187 4.133 4.320 0.001 0.000 0.218 229 A C 2.431 180.018 177.584 0.005 0.000 1.169 229 A CA 1.534 53.581 52.037 0.017 0.000 0.635 229 A CB -0.535 18.486 19.000 0.034 0.000 0.810 229 A HN 0.505 nan 8.150 nan 0.000 0.445 230 R N -0.844 119.657 120.500 0.001 0.000 2.148 230 R HA 0.015 4.355 4.340 0.001 0.000 0.227 230 R C 2.079 178.374 176.300 -0.009 0.000 1.103 230 R CA 1.036 57.135 56.100 -0.003 0.000 0.983 230 R CB -0.102 30.196 30.300 -0.003 0.000 0.874 230 R HN 0.460 nan 8.270 nan 0.000 0.451 231 R N 0.178 120.670 120.500 -0.013 0.000 2.246 231 R HA 0.155 4.495 4.340 0.001 0.000 0.199 231 R C 0.897 177.183 176.300 -0.023 0.000 0.984 231 R CA 0.466 56.554 56.100 -0.019 0.000 1.015 231 R CB 0.227 30.513 30.300 -0.023 0.000 0.930 231 R HN 0.233 nan 8.270 nan 0.000 0.475 232 I N -3.287 117.271 120.570 -0.021 0.000 2.892 232 I HA 0.245 4.415 4.170 0.001 0.000 0.306 232 I C 0.391 176.498 176.117 -0.017 0.000 1.078 232 I CA -0.975 60.310 61.300 -0.024 0.000 1.032 232 I CB 2.246 40.227 38.000 -0.031 0.000 1.229 232 I HN -0.197 nan 8.210 nan 0.000 0.435 233 Q N 1.020 120.807 119.800 -0.023 0.000 2.250 233 Q HA 0.097 4.438 4.340 0.001 0.000 0.200 233 Q C 0.163 176.158 176.000 -0.008 0.000 0.941 233 Q CA 0.700 56.491 55.803 -0.019 0.000 0.872 233 Q CB 0.145 28.863 28.738 -0.033 0.000 0.965 233 Q HN 0.759 nan 8.270 nan 0.000 0.480 234 T N 3.746 118.297 114.554 -0.005 0.000 2.916 234 T HA 0.123 4.473 4.350 0.001 0.000 0.303 234 T C -2.402 172.311 174.700 0.022 0.000 1.025 234 T CA -0.939 61.168 62.100 0.011 0.000 1.142 234 T CB 0.621 69.498 68.868 0.016 0.000 0.947 234 T HN -0.001 nan 8.240 nan 0.000 0.544 235 P HA 0.253 nan 4.420 nan 0.000 0.275 235 P C -0.419 176.920 177.300 0.066 0.000 1.227 235 P CA -0.617 62.509 63.100 0.043 0.000 0.781 235 P CB 0.387 32.113 31.700 0.043 0.000 0.906 236 I N 2.577 123.191 120.570 0.074 0.000 2.395 236 I HA 0.164 4.334 4.170 0.001 0.000 0.289 236 I C 0.559 176.735 176.117 0.099 0.000 1.023 236 I CA -0.605 60.756 61.300 0.102 0.000 1.350 236 I CB 0.264 38.338 38.000 0.124 0.000 1.409 236 I HN 0.404 nan 8.210 nan 0.000 0.507 237 C N 8.006 127.381 119.300 0.124 0.000 2.441 237 C HA 0.681 5.142 4.460 0.001 0.000 0.318 237 C C -0.440 174.597 174.990 0.078 0.000 1.222 237 C CA -0.593 58.509 59.018 0.140 0.000 1.474 237 C CB 0.411 28.320 27.740 0.280 0.000 2.125 237 C HN 0.698 nan 8.230 nan 0.000 0.479 238 L N 5.220 126.436 121.223 -0.011 0.000 2.334 238 L HA 0.525 4.865 4.340 0.001 0.000 0.276 238 L C 0.233 177.057 176.870 -0.077 0.000 1.014 238 L CA -0.143 54.644 54.840 -0.089 0.000 0.815 238 L CB 1.788 43.734 42.059 -0.189 0.000 1.268 238 L HN 0.789 nan 8.230 nan 0.000 0.428 239 D N 0.492 120.864 120.400 -0.046 0.000 3.054 239 D HA -0.022 4.619 4.640 0.001 0.000 0.209 239 D C 1.367 177.658 176.300 -0.016 0.000 1.527 239 D CA 0.291 54.282 54.000 -0.015 0.000 1.427 239 D CB 0.257 41.119 40.800 0.104 0.000 1.059 239 D HN 0.499 nan 8.370 nan 0.000 0.243 240 E N 0.451 120.634 120.200 -0.029 0.000 2.136 240 E HA -0.154 4.196 4.350 0.001 0.000 0.202 240 E C 2.128 178.645 176.600 -0.138 0.000 1.019 240 E CA 2.050 58.342 56.400 -0.180 0.000 0.819 240 E CB -0.213 29.300 29.700 -0.313 0.000 0.739 240 E HN 0.150 nan 8.360 nan 0.000 0.458 241 S N -0.095 115.528 115.700 -0.128 0.000 2.399 241 S HA -0.069 4.401 4.470 0.001 0.000 0.231 241 S C 0.769 175.309 174.600 -0.101 0.000 1.022 241 S CA 0.475 58.601 58.200 -0.125 0.000 0.983 241 S CB -0.016 63.081 63.200 -0.172 0.000 0.803 241 S HN 0.166 nan 8.310 nan 0.000 0.480 242 I N 3.555 124.068 120.570 -0.095 0.000 2.352 242 I HA 0.050 4.220 4.170 0.001 0.000 0.303 242 I C 1.234 177.316 176.117 -0.059 0.000 1.194 242 I CA 0.022 61.273 61.300 -0.081 0.000 1.518 242 I CB -0.650 37.294 38.000 -0.094 0.000 1.489 242 I HN 0.099 nan 8.210 nan 0.000 0.702 243 V N 2.310 122.192 119.914 -0.053 0.000 3.541 243 V HA 0.215 4.336 4.120 0.001 0.000 0.267 243 V C 0.766 176.842 176.094 -0.030 0.000 1.213 243 V CA 0.555 62.832 62.300 -0.039 0.000 1.149 243 V CB -0.668 31.130 31.823 -0.041 0.000 0.822 243 V HN 0.706 nan 8.190 nan 0.000 0.462 244 S N -2.059 113.621 115.700 -0.033 0.000 2.636 244 S HA 0.767 5.237 4.470 0.001 0.000 0.266 244 S C 0.557 175.142 174.600 -0.025 0.000 1.147 244 S CA -0.056 58.130 58.200 -0.023 0.000 0.815 244 S CB 1.072 64.262 63.200 -0.016 0.000 1.119 244 S HN 0.877 nan 8.310 nan 0.000 0.470 245 A N 0.896 123.709 122.820 -0.011 0.000 1.969 245 A HA 0.032 4.352 4.320 0.001 0.000 0.218 245 A C 2.112 179.690 177.584 -0.010 0.000 1.169 245 A CA 1.539 53.573 52.037 -0.004 0.000 0.635 245 A CB -0.787 18.222 19.000 0.015 0.000 0.810 245 A HN 0.810 nan 8.150 nan 0.000 0.445 246 R N -0.311 120.183 120.500 -0.011 0.000 2.075 246 R HA -0.072 4.268 4.340 0.001 0.000 0.232 246 R C 2.312 178.593 176.300 -0.032 0.000 1.126 246 R CA 1.344 57.435 56.100 -0.015 0.000 0.963 246 R CB -0.402 29.892 30.300 -0.010 0.000 0.858 246 R HN 0.420 nan 8.270 nan 0.000 0.435 247 A N 0.955 123.753 122.820 -0.037 0.000 1.908 247 A HA -0.155 4.165 4.320 0.001 0.000 0.218 247 A C 2.373 179.918 177.584 -0.065 0.000 1.181 247 A CA 1.860 53.867 52.037 -0.050 0.000 0.627 247 A CB -0.818 18.150 19.000 -0.053 0.000 0.818 247 A HN 0.547 nan 8.150 nan 0.000 0.445 248 A N -0.216 122.566 122.820 -0.064 0.000 1.877 248 A HA 0.129 4.449 4.320 0.001 0.000 0.216 248 A C 2.522 180.042 177.584 -0.106 0.000 1.186 248 A CA 2.262 54.251 52.037 -0.080 0.000 0.620 248 A CB -1.059 17.900 19.000 -0.068 0.000 0.822 248 A HN 1.121 nan 8.150 nan 0.000 0.443 249 A N -0.242 122.525 122.820 -0.089 0.000 1.933 249 A HA -0.158 4.162 4.320 0.001 0.000 0.218 249 A C 1.783 179.271 177.584 -0.159 0.000 1.175 249 A CA 1.903 53.852 52.037 -0.147 0.000 0.628 249 A CB -0.564 18.410 19.000 -0.042 0.000 0.814 249 A HN 0.458 nan 8.150 nan 0.000 0.444 250 D N 0.141 120.483 120.400 -0.096 0.000 2.084 250 D HA -0.064 4.576 4.640 0.001 0.000 0.194 250 D C 2.270 178.517 176.300 -0.088 0.000 0.990 250 D CA 1.729 55.682 54.000 -0.078 0.000 0.826 250 D CB -0.468 40.300 40.800 -0.053 0.000 0.971 250 D HN 0.396 nan 8.370 nan 0.000 0.453 251 A N 0.266 123.031 122.820 -0.092 0.000 1.933 251 A HA -0.113 4.208 4.320 0.001 0.000 0.218 251 A C 2.368 179.894 177.584 -0.097 0.000 1.175 251 A CA 0.837 52.824 52.037 -0.084 0.000 0.628 251 A CB -0.653 18.292 19.000 -0.091 0.000 0.814 251 A HN 0.194 nan 8.150 nan 0.000 0.444 252 I N -0.030 120.452 120.570 -0.147 0.000 2.202 252 I HA -0.290 3.881 4.170 0.001 0.000 0.242 252 I C 2.317 178.335 176.117 -0.165 0.000 1.091 252 I CA 1.839 63.033 61.300 -0.176 0.000 1.368 252 I CB -0.198 37.614 38.000 -0.313 0.000 1.058 252 I HN 0.303 nan 8.210 nan 0.000 0.410 253 K N 0.707 120.991 120.400 -0.193 0.000 2.211 253 K HA -0.120 4.200 4.320 0.001 0.000 0.204 253 K C 1.774 178.334 176.600 -0.066 0.000 1.047 253 K CA 1.221 57.434 56.287 -0.123 0.000 0.935 253 K CB -0.287 32.158 32.500 -0.092 0.000 0.728 253 K HN 0.328 nan 8.250 nan 0.000 0.452 254 L N 0.301 121.487 121.223 -0.061 0.000 2.599 254 L HA 0.101 4.441 4.340 0.001 0.000 0.230 254 L C 0.982 177.840 176.870 -0.021 0.000 1.141 254 L CA 0.336 55.156 54.840 -0.032 0.000 0.877 254 L CB -0.329 41.715 42.059 -0.025 0.000 1.009 254 L HN 0.542 nan 8.230 nan 0.000 0.447 255 G N 0.108 108.890 108.800 -0.030 0.000 2.179 255 G HA2 -0.347 3.613 3.960 0.001 0.000 0.257 255 G HA3 -0.347 3.613 3.960 0.001 0.000 0.257 255 G C 0.855 175.756 174.900 0.002 0.000 1.010 255 G CA 0.447 45.539 45.100 -0.014 0.000 0.736 255 G HN 0.476 nan 8.290 nan 0.000 0.513 256 A N -1.490 121.330 122.820 -0.001 0.000 2.218 256 A HA 0.668 4.988 4.320 0.001 0.000 0.209 256 A C 1.000 178.593 177.584 0.016 0.000 1.168 256 A CA 1.346 53.402 52.037 0.032 0.000 0.804 256 A CB 0.591 19.610 19.000 0.031 0.000 0.834 256 A HN 1.597 nan 8.150 nan 0.000 0.482 257 V N -1.306 118.600 119.914 -0.014 0.000 3.012 257 V HA 0.406 4.526 4.120 0.001 0.000 0.307 257 V C -0.196 175.893 176.094 -0.009 0.000 1.166 257 V CA -0.405 61.885 62.300 -0.018 0.000 0.974 257 V CB 2.073 33.862 31.823 -0.056 0.000 1.040 257 V HN 0.428 nan 8.190 nan 0.000 0.428 258 Q N 3.468 123.276 119.800 0.014 0.000 2.288 258 Q HA 0.533 4.874 4.340 0.001 0.000 0.256 258 Q C -0.537 175.483 176.000 0.034 0.000 0.835 258 Q CA 0.245 56.060 55.803 0.021 0.000 0.958 258 Q CB 1.205 29.962 28.738 0.031 0.000 1.125 258 Q HN 0.715 nan 8.270 nan 0.000 0.513 259 I N 0.726 121.329 120.570 0.055 0.000 2.571 259 I HA 0.292 4.462 4.170 0.001 0.000 0.289 259 I C -1.152 175.008 176.117 0.072 0.000 1.115 259 I CA -0.830 60.530 61.300 0.100 0.000 1.045 259 I CB 2.518 40.636 38.000 0.196 0.000 1.238 259 I HN -0.267 nan 8.210 nan 0.000 0.424 260 V N 5.322 125.223 119.914 -0.022 0.000 2.483 260 V HA 0.394 4.514 4.120 0.001 0.000 0.295 260 V C -0.133 175.704 176.094 -0.428 0.000 1.035 260 V CA -0.707 61.498 62.300 -0.158 0.000 0.896 260 V CB 1.969 33.694 31.823 -0.164 0.000 0.986 260 V HN 0.695 nan 8.190 nan 0.000 0.447 261 N N 5.121 123.499 118.700 -0.537 0.000 2.422 261 N HA 0.380 5.120 4.740 0.001 0.000 0.266 261 N C -0.917 174.280 175.510 -0.522 0.000 1.007 261 N CA -0.309 52.150 53.050 -0.986 0.000 0.941 261 N CB 1.041 38.991 38.487 -0.895 0.000 1.115 261 N HN 0.601 nan 8.380 nan 0.000 0.492 262 I N 2.792 123.103 120.570 -0.432 0.000 2.336 262 I HA 0.231 4.401 4.170 0.001 0.000 0.292 262 I C 0.330 176.374 176.117 -0.122 0.000 0.991 262 I CA -0.510 60.688 61.300 -0.171 0.000 1.227 262 I CB 1.071 39.063 38.000 -0.012 0.000 1.366 262 I HN 0.275 nan 8.210 nan 0.000 0.466 263 K N 8.019 128.351 120.400 -0.113 0.000 2.575 263 K HA 0.309 4.629 4.320 0.001 0.000 0.236 263 K C -1.937 174.577 176.600 -0.142 0.000 0.976 263 K CA -1.589 54.632 56.287 -0.110 0.000 0.985 263 K CB 2.009 34.462 32.500 -0.077 0.000 1.198 263 K HN 0.193 nan 8.250 nan 0.000 0.464 264 P HA -0.246 nan 4.420 nan 0.000 0.217 264 P C 1.218 178.352 177.300 -0.276 0.000 1.162 264 P CA 1.536 64.374 63.100 -0.436 0.000 0.901 264 P CB 0.246 31.247 31.700 -1.165 0.000 0.793 265 G N -0.549 108.133 108.800 -0.197 0.000 2.422 265 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 265 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 265 G C 1.770 176.649 174.900 -0.035 0.000 1.140 265 G CA 0.492 45.544 45.100 -0.081 0.000 0.775 265 G HN 0.249 nan 8.290 nan 0.000 0.545 266 R N 0.647 121.128 120.500 -0.031 0.000 2.115 266 R HA -0.038 4.302 4.340 0.001 0.000 0.230 266 R C 2.294 178.594 176.300 0.000 0.000 1.111 266 R CA 1.693 57.809 56.100 0.028 0.000 0.976 266 R CB -0.216 30.135 30.300 0.085 0.000 0.870 266 R HN 0.411 nan 8.270 nan 0.000 0.445 267 V N -2.773 117.121 119.914 -0.034 0.000 3.633 267 V HA 0.396 4.516 4.120 0.001 0.000 0.283 267 V C 0.848 176.930 176.094 -0.021 0.000 1.305 267 V CA 0.591 62.873 62.300 -0.031 0.000 1.153 267 V CB 0.161 31.959 31.823 -0.042 0.000 0.950 267 V HN 0.436 nan 8.190 nan 0.000 0.432 268 G N -1.361 107.430 108.800 -0.015 0.000 2.157 268 G HA2 0.252 4.212 3.960 0.001 0.000 0.239 268 G HA3 0.252 4.212 3.960 0.001 0.000 0.239 268 G C 0.841 175.749 174.900 0.014 0.000 0.982 268 G CA -0.131 44.975 45.100 0.010 0.000 0.650 268 G HN 2.298 nan 8.290 nan 0.000 0.527 269 G N -2.605 106.177 108.800 -0.030 0.000 2.345 269 G HA2 0.423 4.383 3.960 0.001 0.000 0.310 269 G HA3 0.423 4.383 3.960 0.001 0.000 0.310 269 G C 0.024 174.875 174.900 -0.081 0.000 1.476 269 G CA 0.235 45.334 45.100 -0.002 0.000 0.978 269 G HN 0.515 nan 8.290 nan 0.000 0.656 270 Y N 0.169 120.533 120.300 0.107 0.000 2.274 270 Y HA -0.002 4.548 4.550 0.001 0.000 0.290 270 Y C 2.927 178.871 175.900 0.074 0.000 1.145 270 Y CA 1.814 59.988 58.100 0.123 0.000 1.203 270 Y CB -0.132 38.468 38.460 0.234 0.000 0.984 270 Y HN 0.406 nan 8.280 nan 0.000 0.533 271 L N -0.696 120.622 121.223 0.158 0.000 2.027 271 L HA -0.181 4.160 4.340 0.001 0.000 0.206 271 L C 2.461 179.367 176.870 0.059 0.000 1.074 271 L CA 1.635 56.526 54.840 0.084 0.000 0.745 271 L CB -0.555 41.536 42.059 0.054 0.000 0.898 271 L HN 0.119 nan 8.230 nan 0.000 0.433 272 E N 0.829 121.054 120.200 0.041 0.000 2.058 272 E HA -0.225 4.126 4.350 0.001 0.000 0.194 272 E C 2.125 178.743 176.600 0.030 0.000 0.997 272 E CA 1.645 58.061 56.400 0.026 0.000 0.801 272 E CB -0.175 29.531 29.700 0.009 0.000 0.746 272 E HN 0.350 nan 8.360 nan 0.000 0.450 273 A N 1.179 124.008 122.820 0.014 0.000 1.927 273 A HA -0.286 4.034 4.320 0.001 0.000 0.220 273 A C 2.311 179.966 177.584 0.119 0.000 1.185 273 A CA 2.012 54.069 52.037 0.033 0.000 0.639 273 A CB -0.735 18.246 19.000 -0.032 0.000 0.820 273 A HN 0.251 nan 8.150 nan 0.000 0.451 274 R N -0.452 120.120 120.500 0.121 0.000 2.092 274 R HA -0.087 4.253 4.340 0.001 0.000 0.231 274 R C 2.369 178.758 176.300 0.149 0.000 1.119 274 R CA 1.404 57.582 56.100 0.131 0.000 0.970 274 R CB -0.285 30.063 30.300 0.081 0.000 0.864 274 R HN 0.589 nan 8.270 nan 0.000 0.440 275 R N -0.199 120.360 120.500 0.099 0.000 2.073 275 R HA -0.086 4.255 4.340 0.001 0.000 0.234 275 R C 2.335 178.686 176.300 0.085 0.000 1.134 275 R CA 1.554 57.704 56.100 0.084 0.000 0.952 275 R CB -0.387 29.944 30.300 0.052 0.000 0.850 275 R HN 0.069 nan 8.270 nan 0.000 0.433 276 V N 0.980 120.935 119.914 0.068 0.000 2.332 276 V HA -0.319 3.802 4.120 0.001 0.000 0.248 276 V C 2.503 178.617 176.094 0.035 0.000 1.055 276 V CA 2.118 64.437 62.300 0.033 0.000 1.038 276 V CB -0.900 30.924 31.823 0.003 0.000 0.651 276 V HN 0.487 nan 8.190 nan 0.000 0.450 277 H N 0.442 119.495 119.070 -0.028 0.000 2.319 277 H HA -0.196 4.361 4.556 0.001 0.000 0.299 277 H C 2.017 177.325 175.328 -0.034 0.000 1.092 277 H CA 2.227 58.232 56.048 -0.071 0.000 1.302 277 H CB -0.163 29.622 29.762 0.039 0.000 1.373 277 H HN 0.415 nan 8.280 nan 0.000 0.497 278 D N 0.248 120.763 120.400 0.192 0.000 2.144 278 D HA -0.092 4.549 4.640 0.001 0.000 0.200 278 D C 2.569 178.874 176.300 0.007 0.000 0.978 278 D CA 0.788 54.857 54.000 0.116 0.000 0.833 278 D CB -0.179 40.718 40.800 0.161 0.000 0.961 278 D HN 0.238 nan 8.370 nan 0.000 0.470 279 V N 0.698 120.629 119.914 0.029 0.000 2.343 279 V HA -0.259 3.862 4.120 0.001 0.000 0.247 279 V C 2.638 178.786 176.094 0.089 0.000 1.051 279 V CA 1.248 63.586 62.300 0.064 0.000 1.036 279 V CB -0.383 31.484 31.823 0.073 0.000 0.654 279 V HN 0.290 nan 8.190 nan 0.000 0.451 280 C N 0.117 119.409 119.300 -0.013 0.000 2.436 280 C HA -0.106 4.354 4.460 0.001 0.000 0.277 280 C C 3.092 178.041 174.990 -0.068 0.000 1.241 280 C CA 0.729 59.722 59.018 -0.043 0.000 1.721 280 C CB -1.433 26.225 27.740 -0.137 0.000 2.043 280 C HN 0.629 nan 8.230 nan 0.000 0.472 281 A N 0.771 123.483 122.820 -0.180 0.000 1.917 281 A HA -0.047 4.273 4.320 0.001 0.000 0.219 281 A C 2.343 179.866 177.584 -0.102 0.000 1.182 281 A CA 2.333 54.267 52.037 -0.171 0.000 0.633 281 A CB -0.988 17.872 19.000 -0.233 0.000 0.819 281 A HN 0.645 nan 8.150 nan 0.000 0.448 282 A N -2.103 120.651 122.820 -0.110 0.000 2.121 282 A HA -0.133 4.188 4.320 0.001 0.000 0.218 282 A C 1.800 179.213 177.584 -0.285 0.000 1.154 282 A CA 1.387 53.315 52.037 -0.182 0.000 0.679 282 A CB -0.646 18.223 19.000 -0.220 0.000 0.795 282 A HN 0.678 nan 8.150 nan 0.000 0.458 283 H N -1.633 117.407 119.070 -0.049 0.000 2.586 283 H HA 0.251 4.807 4.556 0.001 0.000 0.273 283 H C 1.531 176.836 175.328 -0.040 0.000 0.997 283 H CA 0.545 56.569 56.048 -0.040 0.000 1.177 283 H CB 0.308 30.045 29.762 -0.041 0.000 1.471 283 H HN 0.591 nan 8.280 nan 0.000 0.538 284 G N 1.660 110.480 108.800 0.033 0.000 2.147 284 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 284 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 284 G C 0.052 174.956 174.900 0.007 0.000 1.005 284 G CA -0.034 45.071 45.100 0.010 0.000 0.713 284 G HN 0.201 nan 8.290 nan 0.000 0.515 285 I N 1.473 122.043 120.570 -0.000 0.000 2.297 285 I HA 0.302 4.472 4.170 0.001 0.000 0.291 285 I C -1.970 174.110 176.117 -0.063 0.000 1.033 285 I CA -2.909 58.379 61.300 -0.020 0.000 1.253 285 I CB 0.893 38.880 38.000 -0.023 0.000 1.396 285 I HN -0.136 nan 8.210 nan 0.000 0.476 286 P HA 0.213 nan 4.420 nan 0.000 0.271 286 P C -0.392 176.880 177.300 -0.047 0.000 1.218 286 P CA -0.038 63.043 63.100 -0.033 0.000 0.780 286 P CB 1.041 32.761 31.700 0.034 0.000 0.901 287 V N -0.237 119.600 119.914 -0.128 0.000 3.102 287 V HA 0.913 5.033 4.120 0.001 0.000 0.312 287 V C -1.453 174.617 176.094 -0.039 0.000 1.135 287 V CA -0.893 61.268 62.300 -0.231 0.000 1.022 287 V CB 2.681 34.160 31.823 -0.574 0.000 1.056 287 V HN 0.795 nan 8.190 nan 0.000 0.436 288 W N 0.142 121.376 121.300 -0.110 0.000 3.213 288 W HA 0.623 5.284 4.660 0.001 0.000 0.318 288 W C -1.483 175.223 176.519 0.312 0.000 1.248 288 W CA -1.272 56.178 57.345 0.176 0.000 1.187 288 W CB 1.016 30.550 29.460 0.123 0.000 1.403 288 W HN 0.902 nan 8.180 nan 0.000 0.556 289 C N 3.337 123.017 119.300 0.634 0.000 2.464 289 C HA 0.647 5.108 4.460 0.001 0.000 0.370 289 C C 1.237 176.341 174.990 0.190 0.000 1.267 289 C CA 0.779 60.008 59.018 0.351 0.000 1.781 289 C CB -0.895 26.972 27.740 0.213 0.000 2.431 289 C HN 0.792 nan 8.230 nan 0.000 0.556 290 G N 4.216 112.969 108.800 -0.079 0.000 2.572 290 G HA2 0.576 4.536 3.960 0.001 0.000 0.261 290 G HA3 0.576 4.536 3.960 0.001 0.000 0.261 290 G C 0.048 174.965 174.900 0.029 0.000 1.197 290 G CA 0.156 45.221 45.100 -0.059 0.000 0.870 290 G HN 1.198 nan 8.290 nan 0.000 0.548 291 G N -0.777 108.050 108.800 0.046 0.000 2.533 291 G HA2 0.512 4.473 3.960 0.001 0.000 0.304 291 G HA3 0.512 4.473 3.960 0.001 0.000 0.304 291 G C -0.242 174.609 174.900 -0.081 0.000 1.263 291 G CA -0.640 44.456 45.100 -0.008 0.000 0.964 291 G HN 0.402 nan 8.290 nan 0.000 0.479 292 M N 1.955 121.478 119.600 -0.128 0.000 3.181 292 M HA 0.267 4.747 4.480 0.001 0.000 0.422 292 M C 0.516 176.671 176.300 -0.242 0.000 1.481 292 M CA -0.233 54.958 55.300 -0.182 0.000 0.783 292 M CB -0.353 32.146 32.600 -0.168 0.000 1.437 292 M HN 0.650 nan 8.290 nan 0.000 0.505 293 I N 0.511 120.836 120.570 -0.408 0.000 6.532 293 I HA -0.334 3.836 4.170 0.001 0.000 0.126 293 I C -0.070 175.914 176.117 -0.222 0.000 1.811 293 I CA 0.594 61.480 61.300 -0.690 0.000 2.115 293 I CB -1.582 35.906 38.000 -0.854 0.000 3.474 293 I HN 0.365 nan 8.210 nan 0.000 0.192 294 E N 1.135 121.284 120.200 -0.085 0.000 2.369 294 E HA 0.373 4.723 4.350 0.001 0.000 0.255 294 E C 1.020 177.704 176.600 0.140 0.000 1.172 294 E CA 0.260 56.673 56.400 0.022 0.000 0.932 294 E CB 0.546 30.247 29.700 0.002 0.000 1.040 294 E HN 0.426 nan 8.360 nan 0.000 0.454 295 T N -2.252 112.335 114.554 0.055 0.000 2.770 295 T HA 0.278 4.629 4.350 0.001 0.000 0.281 295 T C 1.461 176.189 174.700 0.048 0.000 0.981 295 T CA -0.351 61.752 62.100 0.005 0.000 0.955 295 T CB 0.865 69.654 68.868 -0.132 0.000 1.060 295 T HN 0.466 nan 8.240 nan 0.000 0.531 296 G N -0.139 108.703 108.800 0.069 0.000 2.507 296 G HA2 -0.146 3.815 3.960 0.001 0.000 0.221 296 G HA3 -0.146 3.815 3.960 0.001 0.000 0.221 296 G C 1.386 176.346 174.900 0.101 0.000 1.119 296 G CA 1.018 46.228 45.100 0.183 0.000 0.751 296 G HN 0.683 nan 8.290 nan 0.000 0.574 297 L N 0.491 121.703 121.223 -0.020 0.000 1.943 297 L HA -0.038 4.302 4.340 0.001 0.000 0.215 297 L C 3.230 180.046 176.870 -0.089 0.000 1.074 297 L CA 1.496 56.294 54.840 -0.069 0.000 0.759 297 L CB -1.011 41.008 42.059 -0.067 0.000 0.888 297 L HN 0.304 nan 8.230 nan 0.000 0.433 298 G N -0.741 108.036 108.800 -0.039 0.000 2.422 298 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 298 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 298 G C 1.703 176.563 174.900 -0.067 0.000 1.146 298 G CA 0.838 45.930 45.100 -0.013 0.000 0.769 298 G HN 0.234 nan 8.290 nan 0.000 0.547 299 R N 0.562 121.004 120.500 -0.097 0.000 2.096 299 R HA -0.060 4.280 4.340 0.001 0.000 0.240 299 R C 2.850 178.897 176.300 -0.422 0.000 1.139 299 R CA 1.830 57.782 56.100 -0.248 0.000 0.952 299 R CB -0.440 29.699 30.300 -0.268 0.000 0.854 299 R HN 0.285 nan 8.270 nan 0.000 0.436 300 A N 0.287 122.930 122.820 -0.295 0.000 1.902 300 A HA -0.075 4.245 4.320 0.001 0.000 0.217 300 A C 2.353 179.783 177.584 -0.256 0.000 1.181 300 A CA 1.638 53.571 52.037 -0.173 0.000 0.623 300 A CB -0.871 18.215 19.000 0.143 0.000 0.818 300 A HN 0.547 nan 8.150 nan 0.000 0.443 301 A N 0.316 122.903 122.820 -0.388 0.000 1.933 301 A HA -0.195 4.126 4.320 0.001 0.000 0.218 301 A C 1.874 179.326 177.584 -0.220 0.000 1.175 301 A CA 1.869 53.529 52.037 -0.628 0.000 0.628 301 A CB -0.622 17.674 19.000 -1.174 0.000 0.814 301 A HN 0.545 nan 8.150 nan 0.000 0.444 302 N N 0.191 118.854 118.700 -0.062 0.000 2.188 302 N HA -0.108 4.633 4.740 0.001 0.000 0.184 302 N C 1.602 177.048 175.510 -0.107 0.000 1.018 302 N CA 1.516 54.578 53.050 0.021 0.000 0.858 302 N CB -0.642 37.837 38.487 -0.013 0.000 0.989 302 N HN 0.261 nan 8.380 nan 0.000 0.426 303 V N 1.255 121.059 119.914 -0.182 0.000 2.407 303 V HA -0.192 3.929 4.120 0.001 0.000 0.248 303 V C 2.334 178.359 176.094 -0.115 0.000 1.055 303 V CA 1.803 64.003 62.300 -0.167 0.000 1.049 303 V CB -0.987 30.717 31.823 -0.198 0.000 0.662 303 V HN 0.312 nan 8.190 nan 0.000 0.455 304 A N -0.039 122.729 122.820 -0.087 0.000 1.873 304 A HA -0.150 4.170 4.320 0.001 0.000 0.215 304 A C 2.152 179.680 177.584 -0.093 0.000 1.186 304 A CA 1.876 53.886 52.037 -0.044 0.000 0.616 304 A CB -0.606 18.404 19.000 0.016 0.000 0.823 304 A HN 0.433 nan 8.150 nan 0.000 0.442 305 L N 0.244 121.417 121.223 -0.084 0.000 1.990 305 L HA -0.148 4.193 4.340 0.001 0.000 0.213 305 L C 2.510 178.997 176.870 -0.639 0.000 1.072 305 L CA 2.548 57.294 54.840 -0.157 0.000 0.755 305 L CB -0.894 41.186 42.059 0.036 0.000 0.889 305 L HN 0.335 nan 8.230 nan 0.000 0.432 306 A N -1.264 121.156 122.820 -0.666 0.000 2.225 306 A HA -0.119 4.202 4.320 0.001 0.000 0.215 306 A C 2.207 179.497 177.584 -0.491 0.000 1.164 306 A CA 1.367 52.852 52.037 -0.921 0.000 0.710 306 A CB -0.998 17.773 19.000 -0.383 0.000 0.780 306 A HN 0.707 nan 8.150 nan 0.000 0.473 307 S N -1.289 114.246 115.700 -0.275 0.000 2.575 307 S HA 0.325 4.795 4.470 0.001 0.000 0.215 307 S C 0.258 174.859 174.600 0.001 0.000 0.966 307 S CA -0.440 57.716 58.200 -0.073 0.000 0.911 307 S CB -0.482 62.702 63.200 -0.026 0.000 0.780 307 S HN 0.159 nan 8.310 nan 0.000 0.514 308 L N 2.853 124.056 121.223 -0.034 0.000 2.439 308 L HA 0.328 4.668 4.340 0.001 0.000 0.269 308 L C -1.109 175.996 176.870 0.391 0.000 1.179 308 L CA -1.635 53.274 54.840 0.114 0.000 0.828 308 L CB 0.127 42.163 42.059 -0.038 0.000 1.106 308 L HN 0.005 nan 8.230 nan 0.000 0.467 309 P HA -0.236 nan 4.420 nan 0.000 0.217 309 P C 1.001 178.533 177.300 0.386 0.000 1.162 309 P CA 1.479 64.785 63.100 0.342 0.000 0.901 309 P CB 0.159 32.016 31.700 0.263 0.000 0.793 310 N N -1.495 117.524 118.700 0.531 0.000 2.571 310 N HA -0.054 4.686 4.740 0.001 0.000 0.189 310 N C -0.036 175.489 175.510 0.025 0.000 1.154 310 N CA 0.036 53.102 53.050 0.028 0.000 0.907 310 N CB -0.908 37.240 38.487 -0.565 0.000 0.977 310 N HN -0.003 nan 8.380 nan 0.000 0.449 311 F N 0.502 120.584 119.950 0.221 0.000 2.659 311 F HA 0.101 4.628 4.527 0.001 0.000 0.360 311 F C 1.474 177.366 175.800 0.153 0.000 1.218 311 F CA -0.021 58.096 58.000 0.195 0.000 1.317 311 F CB -0.422 38.693 39.000 0.192 0.000 1.697 311 F HN 0.012 nan 8.300 nan 0.000 0.637 312 T N -1.148 113.537 114.554 0.218 0.000 3.272 312 T HA 0.337 4.688 4.350 0.001 0.000 0.250 312 T C 0.173 174.960 174.700 0.144 0.000 1.082 312 T CA 0.128 62.325 62.100 0.162 0.000 0.968 312 T CB -0.509 68.420 68.868 0.102 0.000 1.015 312 T HN 0.199 nan 8.240 nan 0.000 0.563 313 L N 1.217 122.561 121.223 0.203 0.000 2.408 313 L HA 0.532 4.872 4.340 0.001 0.000 0.268 313 L C -2.590 174.368 176.870 0.146 0.000 0.986 313 L CA -2.874 52.036 54.840 0.116 0.000 0.820 313 L CB 2.233 44.315 42.059 0.038 0.000 1.303 313 L HN -0.175 nan 8.230 nan 0.000 0.411 314 P HA 0.076 nan 4.420 nan 0.000 0.264 314 P C -0.199 177.135 177.300 0.056 0.000 1.183 314 P CA 0.066 63.174 63.100 0.014 0.000 0.763 314 P CB 0.605 32.274 31.700 -0.053 0.000 0.807 315 G N 1.301 110.201 108.800 0.167 0.000 2.667 315 G HA2 0.293 4.254 3.960 0.001 0.000 0.310 315 G HA3 0.293 4.254 3.960 0.001 0.000 0.310 315 G C -0.774 174.247 174.900 0.202 0.000 1.259 315 G CA -0.587 44.722 45.100 0.349 0.000 1.019 315 G HN 0.314 nan 8.290 nan 0.000 0.496 316 D N 1.270 121.851 120.400 0.302 0.000 2.688 316 D HA 0.186 4.826 4.640 0.001 0.000 0.228 316 D C 0.677 177.026 176.300 0.082 0.000 1.116 316 D CA 0.256 54.345 54.000 0.149 0.000 1.023 316 D CB -0.012 40.898 40.800 0.184 0.000 1.100 316 D HN 0.358 nan 8.370 nan 0.000 0.487 317 T N -2.225 112.360 114.554 0.051 0.000 3.444 317 T HA 0.320 4.671 4.350 0.001 0.000 0.265 317 T C 0.514 175.234 174.700 0.033 0.000 1.537 317 T CA -0.716 61.385 62.100 0.003 0.000 1.530 317 T CB 0.122 68.972 68.868 -0.030 0.000 0.958 317 T HN -0.150 nan 8.240 nan 0.000 0.684 318 S N 1.698 117.426 115.700 0.046 0.000 2.617 318 S HA 0.682 5.153 4.470 0.001 0.000 0.259 318 S C 1.006 175.701 174.600 0.158 0.000 1.301 318 S CA -0.717 57.565 58.200 0.136 0.000 0.984 318 S CB 0.445 63.570 63.200 -0.125 0.000 0.954 318 S HN 0.965 nan 8.310 nan 0.000 0.572 319 A N 0.923 123.896 122.820 0.255 0.000 2.366 319 A HA 0.356 4.676 4.320 0.001 0.000 0.249 319 A C 1.455 179.157 177.584 0.197 0.000 1.084 319 A CA -0.384 51.788 52.037 0.224 0.000 0.794 319 A CB -0.226 18.895 19.000 0.201 0.000 1.034 319 A HN 0.717 nan 8.150 nan 0.000 0.491 320 S N 0.698 116.550 115.700 0.254 0.000 2.365 320 S HA -0.208 4.262 4.470 0.001 0.000 0.225 320 S C 1.545 176.264 174.600 0.198 0.000 1.039 320 S CA 1.917 60.277 58.200 0.267 0.000 1.033 320 S CB -0.487 62.888 63.200 0.291 0.000 0.887 320 S HN 0.976 nan 8.310 nan 0.000 0.447 321 D N 1.155 121.639 120.400 0.140 0.000 2.403 321 D HA -0.150 4.491 4.640 0.001 0.000 0.227 321 D C 1.570 177.864 176.300 -0.010 0.000 0.995 321 D CA 0.444 54.496 54.000 0.087 0.000 0.928 321 D CB -0.377 40.471 40.800 0.079 0.000 0.887 321 D HN 0.236 nan 8.370 nan 0.000 0.529 322 R N -0.415 120.023 120.500 -0.103 0.000 2.115 322 R HA -0.062 4.278 4.340 0.001 0.000 0.230 322 R C 1.115 176.981 176.300 -0.722 0.000 1.111 322 R CA 0.884 56.752 56.100 -0.385 0.000 0.976 322 R CB -0.272 29.669 30.300 -0.598 0.000 0.870 322 R HN 0.322 nan 8.270 nan 0.000 0.445 323 F N -1.936 117.855 119.950 -0.265 0.000 2.553 323 F HA 0.206 4.733 4.527 0.001 0.000 0.282 323 F C 0.144 175.593 175.800 -0.584 0.000 1.089 323 F CA -0.238 57.421 58.000 -0.568 0.000 1.411 323 F CB 0.414 38.797 39.000 -1.029 0.000 1.125 323 F HN -0.174 nan 8.300 nan 0.000 0.610 324 Y N 0.146 120.558 120.300 0.187 0.000 2.391 324 Y HA 0.305 4.856 4.550 0.001 0.000 0.341 324 Y C 0.979 176.925 175.900 0.077 0.000 0.965 324 Y CA -1.274 56.898 58.100 0.120 0.000 1.067 324 Y CB 1.639 40.163 38.460 0.107 0.000 1.199 324 Y HN -0.289 nan 8.280 nan 0.000 0.450 325 K N 0.879 121.418 120.400 0.231 0.000 2.025 325 K HA -0.016 4.305 4.320 0.001 0.000 0.207 325 K C -0.219 176.453 176.600 0.119 0.000 1.049 325 K CA 1.274 57.642 56.287 0.135 0.000 0.933 325 K CB 0.063 32.624 32.500 0.102 0.000 0.714 325 K HN 0.652 nan 8.250 nan 0.000 0.438 326 T N 1.895 116.521 114.554 0.120 0.000 2.912 326 T HA 0.107 4.458 4.350 0.001 0.000 0.326 326 T C -0.977 173.738 174.700 0.026 0.000 1.080 326 T CA -0.701 61.434 62.100 0.058 0.000 1.000 326 T CB 1.322 70.205 68.868 0.026 0.000 1.008 326 T HN 0.110 nan 8.240 nan 0.000 0.473 327 D N 1.688 122.109 120.400 0.035 0.000 2.360 327 D HA 0.156 4.797 4.640 0.001 0.000 0.242 327 D C 1.452 177.700 176.300 -0.088 0.000 1.184 327 D CA -0.737 53.247 54.000 -0.027 0.000 0.930 327 D CB 0.902 41.734 40.800 0.053 0.000 1.161 327 D HN 0.551 nan 8.370 nan 0.000 0.447 328 I N -1.380 119.104 120.570 -0.144 0.000 3.684 328 I HA 0.126 4.297 4.170 0.001 0.000 0.304 328 I C 0.924 176.943 176.117 -0.163 0.000 1.278 328 I CA -0.050 61.154 61.300 -0.160 0.000 1.272 328 I CB -0.250 37.626 38.000 -0.206 0.000 1.029 328 I HN 0.196 nan 8.210 nan 0.000 0.458 329 T N -1.982 112.497 114.554 -0.126 0.000 2.773 329 T HA 0.330 4.681 4.350 0.001 0.000 0.278 329 T C -0.324 174.311 174.700 -0.108 0.000 1.011 329 T CA -0.768 61.255 62.100 -0.127 0.000 1.014 329 T CB 1.599 70.400 68.868 -0.111 0.000 1.293 329 T HN 0.253 nan 8.240 nan 0.000 0.554 330 E N 2.519 122.632 120.200 -0.144 0.000 2.383 330 E HA 0.181 4.532 4.350 0.001 0.000 0.257 330 E C -1.931 174.538 176.600 -0.219 0.000 1.079 330 E CA -1.608 54.689 56.400 -0.172 0.000 0.934 330 E CB 0.157 29.729 29.700 -0.213 0.000 0.978 330 E HN 0.344 nan 8.360 nan 0.000 0.462 331 P HA -0.074 nan 4.420 nan 0.000 0.270 331 P C -0.854 176.334 177.300 -0.185 0.000 1.221 331 P CA 0.419 63.489 63.100 -0.049 0.000 0.788 331 P CB 0.318 32.029 31.700 0.018 0.000 0.904 332 F N 0.048 120.016 119.950 0.030 0.000 2.404 332 F HA 0.298 4.825 4.527 0.001 0.000 0.354 332 F C 0.207 176.027 175.800 0.034 0.000 1.122 332 F CA -0.328 57.690 58.000 0.029 0.000 1.080 332 F CB 1.259 40.283 39.000 0.040 0.000 1.131 332 F HN -0.076 nan 8.300 nan 0.000 0.471 333 V N 5.428 125.427 119.914 0.142 0.000 2.448 333 V HA 0.280 4.400 4.120 0.001 0.000 0.295 333 V C -0.290 175.848 176.094 0.072 0.000 1.025 333 V CA -1.011 61.340 62.300 0.084 0.000 0.859 333 V CB 1.654 33.492 31.823 0.025 0.000 0.988 333 V HN 0.482 nan 8.190 nan 0.000 0.431 334 L N 3.887 125.126 121.223 0.027 0.000 2.499 334 L HA 0.323 4.663 4.340 0.001 0.000 0.273 334 L C 0.602 177.459 176.870 -0.023 0.000 1.195 334 L CA 1.179 56.000 54.840 -0.033 0.000 0.882 334 L CB 1.209 43.142 42.059 -0.210 0.000 1.133 334 L HN 0.790 nan 8.230 nan 0.000 0.483 335 S N 3.687 119.395 115.700 0.013 0.000 2.664 335 S HA 0.558 5.028 4.470 0.001 0.000 0.262 335 S C 0.317 174.925 174.600 0.014 0.000 1.229 335 S CA -0.045 58.160 58.200 0.009 0.000 1.151 335 S CB 0.083 63.291 63.200 0.014 0.000 1.054 335 S HN 1.251 nan 8.310 nan 0.000 0.483 336 G N 2.679 111.471 108.800 -0.012 0.000 2.246 336 G HA2 -0.019 3.941 3.960 0.001 0.000 0.273 336 G HA3 -0.019 3.941 3.960 0.001 0.000 0.273 336 G C 1.155 176.113 174.900 0.096 0.000 1.055 336 G CA 0.473 45.568 45.100 -0.009 0.000 0.851 336 G HN 2.129 nan 8.290 nan 0.000 0.500 337 G N -1.690 107.145 108.800 0.059 0.000 2.155 337 G HA2 -0.276 3.685 3.960 0.001 0.000 0.257 337 G HA3 -0.276 3.685 3.960 0.001 0.000 0.257 337 G C 0.199 175.189 174.900 0.150 0.000 0.983 337 G CA 1.173 46.309 45.100 0.061 0.000 0.676 337 G HN 1.341 nan 8.290 nan 0.000 0.528 338 H N -1.780 117.267 119.070 -0.039 0.000 2.855 338 H HA 0.697 5.254 4.556 0.001 0.000 0.363 338 H C -1.051 174.290 175.328 0.022 0.000 1.185 338 H CA -0.989 55.061 56.048 0.004 0.000 1.174 338 H CB 2.066 31.837 29.762 0.014 0.000 1.857 338 H HN 0.077 nan 8.280 nan 0.000 0.565 339 L N 2.725 124.042 121.223 0.157 0.000 2.386 339 L HA 0.362 4.702 4.340 0.001 0.000 0.271 339 L C -2.498 174.475 176.870 0.171 0.000 0.993 339 L CA -2.253 52.685 54.840 0.165 0.000 0.819 339 L CB 1.926 44.066 42.059 0.135 0.000 1.294 339 L HN 0.415 nan 8.230 nan 0.000 0.414 340 P HA 0.235 nan 4.420 nan 0.000 0.285 340 P C -0.647 176.756 177.300 0.172 0.000 1.259 340 P CA -0.346 62.842 63.100 0.147 0.000 0.794 340 P CB 1.146 32.907 31.700 0.102 0.000 0.940 341 V N 6.000 125.985 119.914 0.119 0.000 2.555 341 V HA 0.137 4.257 4.120 0.001 0.000 0.286 341 V C -1.746 174.409 176.094 0.103 0.000 1.044 341 V CA -1.149 61.213 62.300 0.104 0.000 1.026 341 V CB 0.039 31.900 31.823 0.064 0.000 0.981 341 V HN 0.565 nan 8.190 nan 0.000 0.480 342 P HA 0.179 nan 4.420 nan 0.000 0.271 342 P C 0.756 178.093 177.300 0.061 0.000 1.216 342 P CA -0.105 63.047 63.100 0.087 0.000 0.771 342 P CB 0.721 32.485 31.700 0.106 0.000 0.864 343 T N -0.771 113.809 114.554 0.042 0.000 3.039 343 T HA 0.159 4.510 4.350 0.001 0.000 0.250 343 T C 1.144 175.869 174.700 0.042 0.000 1.052 343 T CA 0.373 62.496 62.100 0.039 0.000 1.125 343 T CB -0.706 68.177 68.868 0.025 0.000 0.908 343 T HN 0.406 nan 8.240 nan 0.000 0.473 344 G N 2.989 111.811 108.800 0.037 0.000 2.712 344 G HA2 0.468 4.428 3.960 0.001 0.000 0.258 344 G HA3 0.468 4.428 3.960 0.001 0.000 0.258 344 G C -2.591 172.349 174.900 0.068 0.000 1.241 344 G CA -1.157 43.968 45.100 0.042 0.000 0.923 344 G HN 0.238 nan 8.290 nan 0.000 0.548 345 P HA 0.260 nan 4.420 nan 0.000 0.272 345 P C 1.046 178.428 177.300 0.136 0.000 1.223 345 P CA 0.988 64.146 63.100 0.096 0.000 0.784 345 P CB 0.603 32.352 31.700 0.082 0.000 0.923 346 G N 1.355 110.270 108.800 0.192 0.000 2.582 346 G HA2 -0.341 3.620 3.960 0.001 0.000 0.288 346 G HA3 -0.341 3.620 3.960 0.001 0.000 0.288 346 G C 0.990 176.100 174.900 0.351 0.000 1.247 346 G CA 0.398 45.698 45.100 0.332 0.000 0.972 346 G HN 0.467 nan 8.290 nan 0.000 0.557 347 L N 1.516 122.830 121.223 0.152 0.000 2.189 347 L HA 0.140 4.480 4.340 0.001 0.000 0.214 347 L C 2.728 179.577 176.870 -0.034 0.000 1.097 347 L CA 1.745 56.497 54.840 -0.147 0.000 0.764 347 L CB -0.794 41.142 42.059 -0.205 0.000 0.900 347 L HN 2.176 nan 8.230 nan 0.000 0.436 348 G N -0.605 108.216 108.800 0.036 0.000 2.159 348 G HA2 -0.237 3.724 3.960 0.001 0.000 0.256 348 G HA3 -0.237 3.724 3.960 0.001 0.000 0.256 348 G C -0.030 174.867 174.900 -0.005 0.000 0.977 348 G CA 0.124 45.242 45.100 0.029 0.000 0.652 348 G HN 0.197 nan 8.290 nan 0.000 0.531 349 V N -0.864 119.040 119.914 -0.017 0.000 3.204 349 V HA 0.919 5.040 4.120 0.001 0.000 0.298 349 V C -0.558 175.487 176.094 -0.082 0.000 1.328 349 V CA 0.130 62.397 62.300 -0.055 0.000 1.035 349 V CB 2.128 33.929 31.823 -0.037 0.000 1.095 349 V HN 1.927 nan 8.190 nan 0.000 0.442 350 A N 4.061 126.798 122.820 -0.138 0.000 2.608 350 A HA 0.960 5.281 4.320 0.001 0.000 0.292 350 A C -3.277 174.122 177.584 -0.308 0.000 1.066 350 A CA -1.223 50.664 52.037 -0.250 0.000 0.676 350 A CB 2.171 21.099 19.000 -0.120 0.000 1.277 350 A HN 0.539 nan 8.150 nan 0.000 0.413 351 P HA 0.463 nan 4.420 nan 0.000 0.276 351 P C -0.806 176.347 177.300 -0.244 0.000 1.230 351 P CA 0.141 62.982 63.100 -0.432 0.000 0.776 351 P CB 0.285 31.572 31.700 -0.690 0.000 0.888 352 I N 6.192 126.657 120.570 -0.175 0.000 2.322 352 I HA 0.157 4.328 4.170 0.001 0.000 0.292 352 I C -1.241 174.822 176.117 -0.089 0.000 1.060 352 I CA -1.939 59.297 61.300 -0.106 0.000 1.309 352 I CB 1.010 38.959 38.000 -0.085 0.000 1.415 352 I HN 0.301 nan 8.210 nan 0.000 0.492 353 P HA -0.209 nan 4.420 nan 0.000 0.216 353 P C 1.161 178.446 177.300 -0.024 0.000 1.157 353 P CA 1.439 64.523 63.100 -0.027 0.000 0.880 353 P CB 0.295 31.997 31.700 0.005 0.000 0.791 354 E N -1.061 119.125 120.200 -0.024 0.000 2.110 354 E HA -0.126 4.224 4.350 0.001 0.000 0.193 354 E C 1.954 178.538 176.600 -0.027 0.000 0.988 354 E CA 0.729 57.118 56.400 -0.019 0.000 0.804 354 E CB -1.067 28.623 29.700 -0.016 0.000 0.745 354 E HN 0.068 nan 8.360 nan 0.000 0.458 355 L N 0.053 121.251 121.223 -0.042 0.000 2.017 355 L HA -0.147 4.193 4.340 0.001 0.000 0.208 355 L C 2.166 179.000 176.870 -0.061 0.000 1.073 355 L CA 1.371 56.180 54.840 -0.052 0.000 0.745 355 L CB -0.899 41.121 42.059 -0.066 0.000 0.894 355 L HN 0.236 nan 8.230 nan 0.000 0.432 356 L N -0.669 120.509 121.223 -0.075 0.000 2.005 356 L HA -0.179 4.162 4.340 0.001 0.000 0.207 356 L C 2.063 178.914 176.870 -0.032 0.000 1.072 356 L CA 1.799 56.593 54.840 -0.078 0.000 0.744 356 L CB -1.015 40.976 42.059 -0.114 0.000 0.895 356 L HN 0.232 nan 8.230 nan 0.000 0.433 357 D N -0.087 120.306 120.400 -0.012 0.000 2.172 357 D HA -0.265 4.375 4.640 0.001 0.000 0.196 357 D C 2.097 178.399 176.300 0.002 0.000 0.999 357 D CA 1.563 55.568 54.000 0.008 0.000 0.856 357 D CB -0.110 40.697 40.800 0.011 0.000 0.934 357 D HN 0.596 nan 8.370 nan 0.000 0.453 358 E N 0.159 120.354 120.200 -0.009 0.000 2.204 358 E HA -0.121 4.230 4.350 0.001 0.000 0.194 358 E C 1.782 178.379 176.600 -0.006 0.000 0.989 358 E CA 0.834 57.230 56.400 -0.006 0.000 0.824 358 E CB 0.315 30.011 29.700 -0.007 0.000 0.756 358 E HN 0.267 nan 8.360 nan 0.000 0.477 359 V N -1.701 118.203 119.914 -0.017 0.000 3.649 359 V HA 0.146 4.266 4.120 0.001 0.000 0.275 359 V C 0.795 176.887 176.094 -0.002 0.000 1.281 359 V CA -0.017 62.273 62.300 -0.017 0.000 1.143 359 V CB 0.213 32.008 31.823 -0.048 0.000 0.892 359 V HN -0.097 nan 8.190 nan 0.000 0.441 360 T N 2.645 117.204 114.554 0.008 0.000 2.814 360 T HA 0.301 4.651 4.350 0.001 0.000 0.297 360 T C 1.412 176.129 174.700 0.028 0.000 0.956 360 T CA 0.951 63.066 62.100 0.024 0.000 1.123 360 T CB 1.266 70.156 68.868 0.037 0.000 0.902 360 T HN 0.775 nan 8.240 nan 0.000 0.528 361 T N 0.062 114.635 114.554 0.033 0.000 3.023 361 T HA 0.575 4.925 4.350 0.001 0.000 0.249 361 T C 0.531 175.252 174.700 0.036 0.000 1.050 361 T CA 0.119 62.239 62.100 0.033 0.000 1.088 361 T CB 0.380 69.269 68.868 0.035 0.000 0.946 361 T HN 0.701 nan 8.240 nan 0.000 0.480 362 A N 0.234 123.079 122.820 0.041 0.000 2.594 362 A HA 0.766 5.087 4.320 0.001 0.000 0.295 362 A C -1.349 176.264 177.584 0.049 0.000 1.071 362 A CA -0.960 51.102 52.037 0.042 0.000 0.685 362 A CB 1.772 20.796 19.000 0.039 0.000 1.285 362 A HN 0.305 nan 8.150 nan 0.000 0.405 363 K N 0.799 121.228 120.400 0.049 0.000 2.542 363 K HA 0.717 5.037 4.320 0.001 0.000 0.259 363 K C -2.037 174.599 176.600 0.061 0.000 0.932 363 K CA -0.460 55.864 56.287 0.062 0.000 0.820 363 K CB 2.380 34.922 32.500 0.070 0.000 1.345 363 K HN 0.732 nan 8.250 nan 0.000 0.432 364 V N 2.725 122.680 119.914 0.069 0.000 3.048 364 V HA 0.481 4.601 4.120 0.001 0.000 0.303 364 V C -1.454 174.713 176.094 0.121 0.000 1.214 364 V CA -1.017 61.325 62.300 0.070 0.000 0.984 364 V CB 2.019 33.843 31.823 0.000 0.000 1.054 364 V HN 0.845 nan 8.190 nan 0.000 0.430 365 W N 5.566 126.828 121.300 -0.063 0.000 2.417 365 W HA 0.733 5.393 4.660 0.001 0.000 0.315 365 W C -2.233 174.234 176.519 -0.087 0.000 1.045 365 W CA -0.832 56.469 57.345 -0.073 0.000 1.221 365 W CB 1.644 31.067 29.460 -0.060 0.000 1.309 365 W HN 0.451 nan 8.180 nan 0.000 0.453 366 I N 6.694 126.686 120.570 -0.962 0.000 2.354 366 I HA 0.543 4.714 4.170 0.001 0.000 0.286 366 I C 0.680 176.097 176.117 -1.167 0.000 1.007 366 I CA -0.236 60.565 61.300 -0.831 0.000 1.167 366 I CB 1.105 38.790 38.000 -0.526 0.000 1.320 366 I HN 0.459 nan 8.210 nan 0.000 0.458 367 G N 3.155 111.469 108.800 -0.810 0.000 3.042 367 G HA2 0.705 4.666 3.960 0.001 0.000 0.278 367 G HA3 0.705 4.666 3.960 0.001 0.000 0.278 367 G C -0.445 174.334 174.900 -0.201 0.000 1.371 367 G CA -0.565 44.273 45.100 -0.437 0.000 1.009 367 G HN 0.575 nan 8.290 nan 0.000 0.523 368 S N 0.000 115.648 115.700 -0.087 0.000 2.498 368 S HA 0.000 4.470 4.470 0.001 0.000 0.327 368 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 368 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517