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 1ro7_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKVIIAGNGP SLKEIDYSRL PNDFDVFRCN QFYFEDKYYL GKKCKAVFYN DATA SEQUENCE PSLFFEQYYT LKHLIQNQEY ETELIXCSNY NQAHLENENF VKTFYDYFPD DATA SEQUENCE AHLGYDFFKQ LKDFNAYFKF HEIYFNQRIT SGVYXCAVAI ALGYKEIYLS DATA SEQUENCE GIDFYQNGSS YAFDTKQKNL LKLAPNFKND NSHYIGHSKN TDIKALEFLE DATA SEQUENCE KTYKIKLYCL CPNSLLANFI ELAPNLNSNF IIQEKNNYTK DILIPSSEAY DATA SEQUENCE GKFSKNI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.771 176.600 0.286 0.000 0.988 2 K CA 0.000 56.386 56.287 0.165 0.000 0.838 2 K CB 0.000 32.605 32.500 0.176 0.000 1.064 3 K N 0.579 121.146 120.400 0.279 0.000 2.120 3 K HA 0.537 4.520 4.320 -0.562 0.000 0.245 3 K C -0.910 175.847 176.600 0.260 0.000 1.024 3 K CA -0.695 55.787 56.287 0.324 0.000 0.906 3 K CB 1.355 34.074 32.500 0.364 0.000 1.051 3 K HN 0.252 nan 8.250 nan 0.000 0.491 4 V N 2.765 122.744 119.914 0.108 0.000 2.733 4 V HA 0.390 4.172 4.120 -0.562 0.000 0.306 4 V C -1.339 174.654 176.094 -0.169 0.000 1.084 4 V CA -0.723 61.441 62.300 -0.227 0.000 0.905 4 V CB 1.462 32.672 31.823 -1.021 0.000 1.010 4 V HN 0.572 nan 8.190 nan 0.000 0.424 5 I N 7.646 128.098 120.570 -0.197 0.000 2.307 5 I HA 0.431 4.264 4.170 -0.562 0.000 0.289 5 I C -0.279 175.731 176.117 -0.179 0.000 1.021 5 I CA -0.250 60.929 61.300 -0.201 0.000 1.224 5 I CB 1.286 39.066 38.000 -0.367 0.000 1.376 5 I HN 0.443 nan 8.210 nan 0.000 0.470 6 I N 6.223 126.693 120.570 -0.166 0.000 2.315 6 I HA 0.468 4.300 4.170 -0.562 0.000 0.291 6 I C 0.276 176.355 176.117 -0.063 0.000 1.006 6 I CA -0.246 60.987 61.300 -0.111 0.000 1.265 6 I CB 1.410 39.321 38.000 -0.149 0.000 1.387 6 I HN 0.583 nan 8.210 nan 0.000 0.475 7 A N 5.248 128.059 122.820 -0.015 0.000 2.330 7 A HA 0.788 4.770 4.320 -0.562 0.000 0.313 7 A C 0.159 177.751 177.584 0.014 0.000 1.124 7 A CA -0.440 51.591 52.037 -0.011 0.000 0.774 7 A CB 1.147 20.161 19.000 0.024 0.000 1.198 7 A HN 0.775 nan 8.150 nan 0.000 0.465 8 G N 0.259 109.043 108.800 -0.026 0.000 2.525 8 G HA2 0.397 4.020 3.960 -0.562 0.000 0.287 8 G HA3 0.397 4.020 3.960 -0.562 0.000 0.287 8 G C 0.044 174.958 174.900 0.024 0.000 1.350 8 G CA -0.455 44.637 45.100 -0.013 0.000 1.039 8 G HN 0.620 nan 8.290 nan 0.000 0.513 9 N N -0.267 118.455 118.700 0.037 0.000 2.282 9 N HA 0.162 4.565 4.740 -0.562 0.000 0.240 9 N C 0.902 176.323 175.510 -0.148 0.000 1.182 9 N CA -0.113 52.981 53.050 0.073 0.000 0.874 9 N CB 1.064 39.743 38.487 0.319 0.000 1.126 9 N HN 0.533 nan 8.380 nan 0.000 0.516 10 G N 1.764 110.396 108.800 -0.280 0.000 2.667 10 G HA2 0.091 3.714 3.960 -0.562 0.000 0.250 10 G HA3 0.091 3.714 3.960 -0.562 0.000 0.250 10 G C -1.068 173.634 174.900 -0.329 0.000 1.212 10 G CA -0.692 44.153 45.100 -0.425 0.000 0.874 10 G HN -0.030 nan 8.290 nan 0.000 0.561 11 P HA -0.135 nan 4.420 nan 0.000 0.223 11 P C 1.700 178.872 177.300 -0.213 0.000 1.144 11 P CA 1.624 64.587 63.100 -0.228 0.000 0.783 11 P CB 0.064 31.657 31.700 -0.177 0.000 0.771 12 S N -0.848 114.719 115.700 -0.222 0.000 2.515 12 S HA -0.078 4.055 4.470 -0.562 0.000 0.231 12 S C 1.850 176.314 174.600 -0.227 0.000 0.987 12 S CA 0.268 58.348 58.200 -0.200 0.000 0.936 12 S CB -1.374 61.711 63.200 -0.192 0.000 0.766 12 S HN 0.026 nan 8.310 nan 0.000 0.528 13 L N 1.348 122.420 121.223 -0.252 0.000 2.201 13 L HA 0.159 4.162 4.340 -0.562 0.000 0.212 13 L C 1.823 178.389 176.870 -0.507 0.000 1.105 13 L CA 1.632 56.306 54.840 -0.278 0.000 0.775 13 L CB -0.485 41.464 42.059 -0.183 0.000 0.913 13 L HN 0.169 nan 8.230 nan 0.000 0.440 14 K N -0.372 119.699 120.400 -0.549 0.000 2.444 14 K HA 0.106 4.088 4.320 -0.562 0.000 0.193 14 K C 0.134 176.597 176.600 -0.228 0.000 1.024 14 K CA 0.330 56.225 56.287 -0.653 0.000 1.077 14 K CB 0.175 32.443 32.500 -0.387 0.000 0.833 14 K HN 0.381 nan 8.250 nan 0.000 0.517 15 E N 1.157 121.244 120.200 -0.187 0.000 3.646 15 E HA 0.190 4.203 4.350 -0.562 0.000 0.211 15 E C -0.785 175.734 176.600 -0.135 0.000 1.034 15 E CA -0.153 56.191 56.400 -0.094 0.000 1.341 15 E CB 0.629 30.279 29.700 -0.083 0.000 1.202 15 E HN 0.152 nan 8.360 nan 0.000 0.447 16 I N 1.463 121.905 120.570 -0.214 0.000 2.441 16 I HA 0.032 3.865 4.170 -0.562 0.000 0.287 16 I C 0.431 176.299 176.117 -0.416 0.000 1.049 16 I CA -0.303 60.738 61.300 -0.432 0.000 1.381 16 I CB 0.626 38.130 38.000 -0.826 0.000 1.409 16 I HN 0.068 nan 8.210 nan 0.000 0.523 17 D N 6.362 126.591 120.400 -0.285 0.000 2.435 17 D HA 0.033 4.335 4.640 -0.562 0.000 0.230 17 D C 0.604 176.800 176.300 -0.175 0.000 1.215 17 D CA -0.036 53.884 54.000 -0.132 0.000 0.947 17 D CB 0.204 40.957 40.800 -0.079 0.000 1.048 17 D HN 0.298 nan 8.370 nan 0.000 0.512 18 Y N 1.150 121.444 120.300 -0.009 0.000 2.716 18 Y HA -0.161 4.052 4.550 -0.562 0.000 0.302 18 Y C 2.526 178.423 175.900 -0.004 0.000 1.160 18 Y CA 0.880 58.975 58.100 -0.009 0.000 1.362 18 Y CB -0.236 38.276 38.460 0.087 0.000 0.988 18 Y HN 0.391 nan 8.280 nan 0.000 0.546 19 S N -0.261 115.496 115.700 0.095 0.000 2.489 19 S HA -0.054 4.078 4.470 -0.562 0.000 0.228 19 S C 1.616 176.215 174.600 -0.002 0.000 0.995 19 S CA 0.301 58.535 58.200 0.057 0.000 0.934 19 S CB -0.078 63.148 63.200 0.043 0.000 0.771 19 S HN 0.472 nan 8.310 nan 0.000 0.522 20 R N 0.004 120.472 120.500 -0.053 0.000 2.362 20 R HA 0.385 4.388 4.340 -0.562 0.000 0.227 20 R C -0.308 175.882 176.300 -0.184 0.000 0.905 20 R CA -0.361 55.678 56.100 -0.102 0.000 1.067 20 R CB -0.130 30.110 30.300 -0.100 0.000 1.078 20 R HN 0.290 nan 8.270 nan 0.000 0.516 21 L N 4.184 125.299 121.223 -0.180 0.000 2.584 21 L HA 0.075 4.077 4.340 -0.562 0.000 0.272 21 L C -1.950 174.771 176.870 -0.248 0.000 1.195 21 L CA -1.653 53.016 54.840 -0.285 0.000 0.920 21 L CB 0.200 42.172 42.059 -0.145 0.000 1.173 21 L HN -0.056 nan 8.230 nan 0.000 0.489 22 P HA -0.017 nan 4.420 nan 0.000 0.272 22 P C -0.128 177.225 177.300 0.089 0.000 1.248 22 P CA -0.138 62.780 63.100 -0.302 0.000 0.799 22 P CB 0.632 31.916 31.700 -0.692 0.000 0.997 23 N N 0.502 119.264 118.700 0.103 0.000 2.242 23 N HA -0.084 4.319 4.740 -0.562 0.000 0.198 23 N C -0.199 175.366 175.510 0.092 0.000 1.042 23 N CA 0.643 53.763 53.050 0.117 0.000 0.964 23 N CB -0.813 37.706 38.487 0.053 0.000 1.156 23 N HN 0.382 nan 8.380 nan 0.000 0.503 24 D N -0.045 120.379 120.400 0.042 0.000 2.336 24 D HA 0.246 4.549 4.640 -0.562 0.000 0.249 24 D C -1.029 175.308 176.300 0.061 0.000 1.213 24 D CA -0.093 53.883 54.000 -0.040 0.000 0.870 24 D CB -0.441 40.359 40.800 -0.000 0.000 1.076 24 D HN 0.245 nan 8.370 nan 0.000 0.483 25 F N 0.932 120.888 119.950 0.011 0.000 2.645 25 F HA 0.561 4.751 4.527 -0.562 0.000 0.310 25 F C -1.053 174.766 175.800 0.032 0.000 1.102 25 F CA -1.234 56.770 58.000 0.008 0.000 0.952 25 F CB 1.020 39.972 39.000 -0.080 0.000 1.326 25 F HN -0.035 nan 8.300 nan 0.000 0.456 26 D N 1.004 121.599 120.400 0.326 0.000 2.326 26 D HA 0.663 4.966 4.640 -0.562 0.000 0.251 26 D C -0.945 175.511 176.300 0.261 0.000 1.023 26 D CA -0.294 53.853 54.000 0.245 0.000 0.966 26 D CB 2.555 43.490 40.800 0.225 0.000 1.156 26 D HN 0.456 nan 8.370 nan 0.000 0.494 27 V N 1.634 121.712 119.914 0.273 0.000 2.588 27 V HA 0.373 4.155 4.120 -0.562 0.000 0.304 27 V C -0.900 175.438 176.094 0.407 0.000 1.042 27 V CA -0.793 61.655 62.300 0.247 0.000 0.877 27 V CB 1.563 33.545 31.823 0.264 0.000 0.996 27 V HN 0.317 nan 8.190 nan 0.000 0.425 28 F N 4.646 124.586 119.950 -0.017 0.000 2.426 28 F HA 0.737 4.926 4.527 -0.563 0.000 0.348 28 F C 0.414 176.185 175.800 -0.048 0.000 1.124 28 F CA -1.019 56.987 58.000 0.010 0.000 1.008 28 F CB 1.675 40.670 39.000 -0.009 0.000 1.139 28 F HN 0.330 nan 8.300 nan 0.000 0.452 29 R N 1.911 122.423 120.500 0.021 0.000 2.873 29 R HA 0.788 4.790 4.340 -0.562 0.000 0.264 29 R C -0.767 175.494 176.300 -0.066 0.000 1.026 29 R CA -0.602 55.404 56.100 -0.157 0.000 1.002 29 R CB 1.604 31.464 30.300 -0.732 0.000 1.174 29 R HN 0.783 nan 8.270 nan 0.000 0.488 30 C N -0.556 118.798 119.300 0.090 0.000 3.090 30 C HA 0.590 4.713 4.460 -0.562 0.000 0.305 30 C C 0.497 175.706 174.990 0.364 0.000 1.292 30 C CA -0.800 58.328 59.018 0.183 0.000 1.482 30 C CB 1.295 29.119 27.740 0.141 0.000 1.897 30 C HN 0.939 nan 8.230 nan 0.000 0.469 31 N N 0.976 119.888 118.700 0.354 0.000 1.211 31 N HA -0.290 4.113 4.740 -0.562 0.000 0.135 31 N C 0.111 175.767 175.510 0.243 0.000 0.603 31 N CA 2.096 55.380 53.050 0.390 0.000 0.964 31 N CB -0.949 37.689 38.487 0.251 0.000 1.307 31 N HN 0.977 nan 8.380 nan 0.000 0.501 32 Q N 1.579 121.264 119.800 -0.191 0.000 2.414 32 Q HA 0.261 4.264 4.340 -0.562 0.000 0.286 32 Q C 1.131 176.659 176.000 -0.787 0.000 0.941 32 Q CA -0.106 55.093 55.803 -1.007 0.000 0.951 32 Q CB -0.992 26.618 28.738 -1.881 0.000 1.188 32 Q HN 0.574 nan 8.270 nan 0.000 0.418 33 F N -1.192 118.657 119.950 -0.168 0.000 2.171 33 F HA -0.247 3.942 4.527 -0.563 0.000 0.300 33 F C 1.452 177.251 175.800 -0.001 0.000 1.090 33 F CA 0.678 58.703 58.000 0.041 0.000 1.293 33 F CB -0.906 38.158 39.000 0.106 0.000 1.013 33 F HN 0.308 nan 8.300 nan 0.000 0.486 34 Y N -2.366 117.341 120.300 -0.990 0.000 2.680 34 Y HA 0.072 4.285 4.550 -0.563 0.000 0.303 34 Y C 1.264 177.174 175.900 0.017 0.000 1.166 34 Y CA -0.575 57.231 58.100 -0.491 0.000 1.344 34 Y CB -1.881 36.172 38.460 -0.678 0.000 1.002 34 Y HN 0.032 nan 8.280 nan 0.000 0.537 35 F N 2.130 121.563 119.950 -0.861 0.000 2.661 35 F HA 0.013 4.204 4.527 -0.561 0.000 0.298 35 F C 1.180 176.736 175.800 -0.408 0.000 1.137 35 F CA -0.566 56.894 58.000 -0.900 0.000 1.454 35 F CB -0.852 36.924 39.000 -2.040 0.000 1.103 35 F HN 0.288 nan 8.300 nan 0.000 0.577 36 E N 0.931 121.172 120.200 0.069 0.000 2.442 36 E HA -0.080 3.933 4.350 -0.562 0.000 0.262 36 E C 0.322 176.894 176.600 -0.046 0.000 1.004 36 E CA 0.414 57.015 56.400 0.335 0.000 0.928 36 E CB 0.395 30.373 29.700 0.462 0.000 0.937 36 E HN 0.261 nan 8.360 nan 0.000 0.446 37 D N 2.550 122.939 120.400 -0.018 0.000 2.349 37 D HA 0.020 4.323 4.640 -0.562 0.000 0.215 37 D C -0.300 175.688 176.300 -0.520 0.000 1.016 37 D CA 0.342 54.149 54.000 -0.322 0.000 0.870 37 D CB 0.176 40.986 40.800 0.016 0.000 0.917 37 D HN 0.361 nan 8.370 nan 0.000 0.524 38 K N -0.693 119.333 120.400 -0.623 0.000 2.508 38 K HA 0.264 4.246 4.320 -0.562 0.000 0.260 38 K C -1.237 174.930 176.600 -0.722 0.000 0.949 38 K CA -0.833 55.014 56.287 -0.734 0.000 0.834 38 K CB 1.538 33.543 32.500 -0.826 0.000 1.365 38 K HN -0.164 nan 8.250 nan 0.000 0.437 39 Y N 2.135 122.262 120.300 -0.290 0.000 2.603 39 Y HA 0.007 4.219 4.550 -0.562 0.000 0.341 39 Y C 0.480 176.467 175.900 0.145 0.000 1.272 39 Y CA -0.059 58.021 58.100 -0.034 0.000 1.891 39 Y CB -0.473 37.972 38.460 -0.024 0.000 1.910 39 Y HN 0.598 nan 8.280 nan 0.000 0.432 40 Y N 0.081 120.623 120.300 0.403 0.000 2.446 40 Y HA -0.210 4.003 4.550 -0.562 0.000 0.287 40 Y C 1.303 177.471 175.900 0.447 0.000 1.159 40 Y CA 1.238 59.600 58.100 0.436 0.000 1.297 40 Y CB -0.230 38.418 38.460 0.314 0.000 0.974 40 Y HN 0.451 nan 8.280 nan 0.000 0.557 41 L N -1.335 120.225 121.223 0.561 0.000 3.510 41 L HA 0.416 4.418 4.340 -0.562 0.000 0.324 41 L C 0.644 177.839 176.870 0.541 0.000 1.307 41 L CA 0.025 55.094 54.840 0.381 0.000 1.011 41 L CB 0.421 42.630 42.059 0.249 0.000 1.422 41 L HN 0.186 nan 8.230 nan 0.000 0.617 42 G N 0.739 109.929 108.800 0.650 0.000 2.756 42 G HA2 -0.225 3.398 3.960 -0.562 0.000 0.678 42 G HA3 -0.225 3.398 3.960 -0.562 0.000 0.678 42 G C 0.068 175.090 174.900 0.203 0.000 1.349 42 G CA -0.245 45.084 45.100 0.381 0.000 0.847 42 G HN 0.205 nan 8.290 nan 0.000 0.548 43 K N -0.244 120.054 120.400 -0.171 0.000 2.361 43 K HA 0.078 4.060 4.320 -0.562 0.000 0.196 43 K C 1.253 177.924 176.600 0.118 0.000 1.039 43 K CA 0.672 56.800 56.287 -0.265 0.000 1.001 43 K CB 0.330 32.461 32.500 -0.615 0.000 0.795 43 K HN 0.439 nan 8.250 nan 0.000 0.495 44 K N 1.637 122.103 120.400 0.110 0.000 2.248 44 K HA 0.170 4.153 4.320 -0.562 0.000 0.281 44 K C -1.244 175.464 176.600 0.181 0.000 1.054 44 K CA -0.440 55.927 56.287 0.132 0.000 0.903 44 K CB 0.716 33.256 32.500 0.067 0.000 1.077 44 K HN 0.001 nan 8.250 nan 0.000 0.474 45 C N 4.149 123.547 119.300 0.164 0.000 2.411 45 C HA 0.284 4.407 4.460 -0.562 0.000 0.330 45 C C 1.211 176.272 174.990 0.119 0.000 1.224 45 C CA -0.895 58.198 59.018 0.125 0.000 1.770 45 C CB 1.437 29.179 27.740 0.004 0.000 2.297 45 C HN 0.971 nan 8.230 nan 0.000 0.507 46 K N 1.743 122.254 120.400 0.184 0.000 2.076 46 K HA 0.317 4.299 4.320 -0.562 0.000 0.204 46 K C 0.438 177.074 176.600 0.059 0.000 1.051 46 K CA 1.393 57.803 56.287 0.205 0.000 0.949 46 K CB 0.093 32.841 32.500 0.415 0.000 0.726 46 K HN 0.896 nan 8.250 nan 0.000 0.443 47 A N -0.208 122.575 122.820 -0.062 0.000 2.574 47 A HA 0.554 4.537 4.320 -0.562 0.000 0.297 47 A C -1.454 175.940 177.584 -0.317 0.000 1.062 47 A CA -0.469 51.360 52.037 -0.347 0.000 0.686 47 A CB 1.493 20.006 19.000 -0.810 0.000 1.285 47 A HN 0.209 nan 8.150 nan 0.000 0.403 48 V N -1.100 118.590 119.914 -0.373 0.000 2.604 48 V HA 0.929 4.712 4.120 -0.562 0.000 0.305 48 V C -1.118 174.676 176.094 -0.500 0.000 1.043 48 V CA -0.862 61.209 62.300 -0.382 0.000 0.888 48 V CB 1.115 32.697 31.823 -0.401 0.000 0.995 48 V HN 0.650 nan 8.190 nan 0.000 0.429 49 F N 3.554 123.223 119.950 -0.468 0.000 2.469 49 F HA 0.794 4.983 4.527 -0.563 0.000 0.332 49 F C -0.351 175.245 175.800 -0.340 0.000 1.103 49 F CA -0.806 57.025 58.000 -0.281 0.000 0.979 49 F CB 1.791 40.737 39.000 -0.089 0.000 1.137 49 F HN 0.512 nan 8.300 nan 0.000 0.463 50 Y N 1.160 121.668 120.300 0.346 0.000 2.477 50 Y HA 0.370 4.582 4.550 -0.563 0.000 0.347 50 Y C -0.037 176.040 175.900 0.296 0.000 0.981 50 Y CA -1.447 56.830 58.100 0.295 0.000 1.033 50 Y CB 1.547 40.127 38.460 0.199 0.000 1.245 50 Y HN 0.442 nan 8.280 nan 0.000 0.455 51 N N 3.419 122.338 118.700 0.366 0.000 2.508 51 N HA 0.120 4.522 4.740 -0.562 0.000 0.264 51 N C -1.927 173.719 175.510 0.226 0.000 1.216 51 N CA -1.760 51.413 53.050 0.205 0.000 0.943 51 N CB 0.907 39.478 38.487 0.140 0.000 1.113 51 N HN 0.355 nan 8.380 nan 0.000 0.447 52 P HA -0.180 nan 4.420 nan 0.000 0.216 52 P C 1.312 178.536 177.300 -0.128 0.000 1.153 52 P CA 1.713 64.792 63.100 -0.036 0.000 0.858 52 P CB 0.127 31.788 31.700 -0.064 0.000 0.789 53 S N -1.015 114.664 115.700 -0.034 0.000 2.402 53 S HA -0.139 3.993 4.470 -0.562 0.000 0.233 53 S C 1.476 176.107 174.600 0.052 0.000 1.030 53 S CA 1.312 59.505 58.200 -0.011 0.000 1.003 53 S CB -1.245 61.966 63.200 0.019 0.000 0.813 53 S HN 0.136 nan 8.310 nan 0.000 0.477 54 L N -0.766 120.514 121.223 0.095 0.000 3.122 54 L HA 0.441 4.443 4.340 -0.562 0.000 0.274 54 L C 1.275 178.181 176.870 0.060 0.000 1.222 54 L CA -0.182 54.718 54.840 0.101 0.000 1.028 54 L CB -0.067 42.049 42.059 0.095 0.000 1.386 54 L HN 0.165 nan 8.230 nan 0.000 0.578 55 F N 1.132 121.074 119.950 -0.014 0.000 2.095 55 F HA -0.308 3.881 4.527 -0.562 0.000 0.298 55 F C 2.247 178.003 175.800 -0.074 0.000 1.104 55 F CA 1.925 59.917 58.000 -0.012 0.000 1.232 55 F CB -0.092 38.974 39.000 0.110 0.000 0.987 55 F HN 0.132 nan 8.300 nan 0.000 0.475 56 F N 1.546 121.459 119.950 -0.061 0.000 2.091 56 F HA -0.255 3.935 4.527 -0.562 0.000 0.299 56 F C 2.147 177.804 175.800 -0.239 0.000 1.103 56 F CA 2.382 60.239 58.000 -0.238 0.000 1.228 56 F CB -0.739 38.025 39.000 -0.394 0.000 0.984 56 F HN 0.023 nan 8.300 nan 0.000 0.477 57 E N -0.363 119.693 120.200 -0.239 0.000 2.112 57 E HA -0.149 3.863 4.350 -0.562 0.000 0.190 57 E C 2.199 178.622 176.600 -0.295 0.000 0.979 57 E CA 1.004 57.237 56.400 -0.278 0.000 0.814 57 E CB -0.320 29.345 29.700 -0.059 0.000 0.762 57 E HN 0.432 nan 8.360 nan 0.000 0.460 58 Q N -0.525 119.006 119.800 -0.447 0.000 2.119 58 Q HA -0.153 3.850 4.340 -0.562 0.000 0.201 58 Q C 1.940 177.433 176.000 -0.846 0.000 0.972 58 Q CA 1.063 56.385 55.803 -0.803 0.000 0.847 58 Q CB -0.312 27.588 28.738 -1.396 0.000 0.903 58 Q HN 0.422 nan 8.270 nan 0.000 0.433 59 Y N 0.293 120.072 120.300 -0.868 0.000 2.145 59 Y HA -0.305 3.908 4.550 -0.562 0.000 0.286 59 Y C 2.244 177.988 175.900 -0.260 0.000 1.145 59 Y CA 1.696 59.446 58.100 -0.583 0.000 1.148 59 Y CB -0.547 37.586 38.460 -0.546 0.000 0.981 59 Y HN 0.156 nan 8.280 nan 0.000 0.507 60 Y N 0.200 120.331 120.300 -0.281 0.000 2.128 60 Y HA -0.314 3.899 4.550 -0.562 0.000 0.284 60 Y C 2.373 178.151 175.900 -0.203 0.000 1.154 60 Y CA 2.215 60.170 58.100 -0.241 0.000 1.149 60 Y CB -0.422 37.808 38.460 -0.383 0.000 0.976 60 Y HN 0.093 nan 8.280 nan 0.000 0.505 61 T N 1.173 115.517 114.554 -0.351 0.000 2.777 61 T HA -0.200 3.812 4.350 -0.562 0.000 0.266 61 T C 1.700 176.152 174.700 -0.413 0.000 1.040 61 T CA 1.327 63.140 62.100 -0.478 0.000 1.141 61 T CB -0.557 68.024 68.868 -0.477 0.000 0.868 61 T HN 0.316 nan 8.240 nan 0.000 0.444 62 L N 1.355 122.338 121.223 -0.399 0.000 2.042 62 L HA -0.063 3.939 4.340 -0.562 0.000 0.210 62 L C 2.121 178.860 176.870 -0.219 0.000 1.076 62 L CA 1.816 56.495 54.840 -0.268 0.000 0.749 62 L CB -0.488 41.466 42.059 -0.176 0.000 0.893 62 L HN -0.064 nan 8.230 nan 0.000 0.432 63 K N -0.778 119.449 120.400 -0.288 0.000 2.152 63 K HA -0.192 3.791 4.320 -0.562 0.000 0.206 63 K C 2.093 178.548 176.600 -0.243 0.000 1.048 63 K CA 1.679 57.809 56.287 -0.262 0.000 0.933 63 K CB -0.631 31.697 32.500 -0.287 0.000 0.721 63 K HN 0.523 nan 8.250 nan 0.000 0.447 64 H N 0.496 119.379 119.070 -0.312 0.000 2.395 64 H HA 0.080 4.299 4.556 -0.562 0.000 0.299 64 H C 2.074 177.302 175.328 -0.167 0.000 1.070 64 H CA 0.911 56.800 56.048 -0.265 0.000 1.356 64 H CB -0.183 29.363 29.762 -0.360 0.000 1.401 64 H HN -0.005 nan 8.280 nan 0.000 0.524 65 L N -0.271 120.922 121.223 -0.049 0.000 2.046 65 L HA -0.150 3.852 4.340 -0.562 0.000 0.208 65 L C 2.028 178.946 176.870 0.079 0.000 1.077 65 L CA 1.143 56.003 54.840 0.033 0.000 0.747 65 L CB -0.354 41.722 42.059 0.029 0.000 0.896 65 L HN 0.280 nan 8.230 nan 0.000 0.432 66 I N -0.486 120.098 120.570 0.024 0.000 2.202 66 I HA -0.277 3.556 4.170 -0.562 0.000 0.242 66 I C 2.693 178.802 176.117 -0.013 0.000 1.091 66 I CA 1.054 62.369 61.300 0.026 0.000 1.368 66 I CB -0.196 37.799 38.000 -0.008 0.000 1.058 66 I HN 0.290 nan 8.210 nan 0.000 0.410 67 Q N 1.488 121.248 119.800 -0.068 0.000 2.124 67 Q HA -0.251 3.752 4.340 -0.562 0.000 0.202 67 Q C 1.650 177.619 176.000 -0.051 0.000 0.977 67 Q CA 1.875 57.627 55.803 -0.085 0.000 0.850 67 Q CB -0.400 28.237 28.738 -0.167 0.000 0.901 67 Q HN 0.344 nan 8.270 nan 0.000 0.429 68 N N -0.222 118.461 118.700 -0.029 0.000 2.383 68 N HA -0.005 4.398 4.740 -0.562 0.000 0.192 68 N C -0.640 174.882 175.510 0.020 0.000 1.141 68 N CA 0.340 53.389 53.050 -0.002 0.000 0.851 68 N CB 0.158 38.655 38.487 0.016 0.000 0.976 68 N HN 0.320 nan 8.380 nan 0.000 0.465 69 Q N -1.064 118.748 119.800 0.020 0.000 2.481 69 Q HA -0.266 3.737 4.340 -0.562 0.000 0.272 69 Q C 0.122 176.137 176.000 0.026 0.000 1.157 69 Q CA 0.934 56.747 55.803 0.016 0.000 0.935 69 Q CB -1.503 27.230 28.738 -0.009 0.000 1.338 69 Q HN 0.620 nan 8.270 nan 0.000 0.494 70 E N -1.044 119.212 120.200 0.093 0.000 2.190 70 E HA 0.008 4.021 4.350 -0.562 0.000 0.191 70 E C -0.114 176.450 176.600 -0.061 0.000 0.978 70 E CA 0.935 57.399 56.400 0.107 0.000 0.839 70 E CB 0.348 30.205 29.700 0.261 0.000 0.787 70 E HN 0.343 nan 8.360 nan 0.000 0.473 71 Y N -0.466 119.945 120.300 0.186 0.000 2.670 71 Y HA 0.240 4.454 4.550 -0.561 0.000 0.334 71 Y C -0.858 175.109 175.900 0.112 0.000 1.185 71 Y CA -1.302 56.918 58.100 0.200 0.000 1.053 71 Y CB 1.740 40.417 38.460 0.361 0.000 1.298 71 Y HN -0.158 nan 8.280 nan 0.000 0.459 72 E N -0.516 119.855 120.200 0.285 0.000 2.383 72 E HA 0.727 4.739 4.350 -0.562 0.000 0.275 72 E C -1.628 175.065 176.600 0.153 0.000 0.918 72 E CA -1.069 55.427 56.400 0.161 0.000 0.764 72 E CB 2.880 32.633 29.700 0.089 0.000 1.252 72 E HN 0.454 nan 8.360 nan 0.000 0.449 73 T N 0.063 114.680 114.554 0.106 0.000 2.982 73 T HA 0.149 4.162 4.350 -0.562 0.000 0.321 73 T C -0.188 174.552 174.700 0.067 0.000 1.229 73 T CA -0.452 61.694 62.100 0.076 0.000 1.044 73 T CB 1.950 70.845 68.868 0.046 0.000 1.184 73 T HN 0.728 nan 8.240 nan 0.000 0.477 74 E N 2.642 122.879 120.200 0.062 0.000 2.060 74 E HA 0.223 4.236 4.350 -0.562 0.000 0.189 74 E C 0.019 176.663 176.600 0.074 0.000 0.974 74 E CA 0.582 57.025 56.400 0.071 0.000 0.808 74 E CB 0.261 30.008 29.700 0.078 0.000 0.768 74 E HN 0.569 nan 8.360 nan 0.000 0.453 75 L N 1.201 122.438 121.223 0.022 0.000 2.333 75 L HA 0.525 4.527 4.340 -0.562 0.000 0.269 75 L C -0.156 176.700 176.870 -0.024 0.000 1.010 75 L CA -0.784 54.065 54.840 0.015 0.000 0.818 75 L CB 1.931 43.917 42.059 -0.122 0.000 1.306 75 L HN 0.029 nan 8.230 nan 0.000 0.430 79 S N 6.087 121.757 115.700 -0.050 0.000 4.120 79 S HA 0.163 4.296 4.470 -0.562 0.000 0.215 79 S C 0.429 174.628 174.600 -0.668 0.000 1.347 79 S CA -0.141 57.728 58.200 -0.551 0.000 0.889 79 S CB -0.712 62.053 63.200 -0.726 0.000 1.585 79 S HN 0.845 nan 8.310 nan 0.000 0.447 80 N N 1.010 119.462 118.700 -0.413 0.000 2.485 80 N HA 0.280 4.682 4.740 -0.562 0.000 0.280 80 N C -0.589 174.593 175.510 -0.546 0.000 1.205 80 N CA -0.743 52.089 53.050 -0.364 0.000 0.959 80 N CB 0.604 38.978 38.487 -0.190 0.000 1.206 80 N HN 0.290 nan 8.380 nan 0.000 0.545 81 Y N -1.844 118.244 120.300 -0.354 0.000 2.610 81 Y HA 0.274 4.491 4.550 -0.555 0.000 0.254 81 Y C -0.287 175.079 175.900 -0.890 0.000 1.110 81 Y CA -0.556 57.201 58.100 -0.573 0.000 1.238 81 Y CB 0.201 38.447 38.460 -0.356 0.000 1.322 81 Y HN 0.439 nan 8.280 nan 0.000 0.547 82 N N 1.804 120.169 118.700 -0.559 0.000 2.746 82 N HA -0.168 4.235 4.740 -0.562 0.000 0.250 82 N C -1.292 174.102 175.510 -0.193 0.000 1.055 82 N CA 0.646 53.445 53.050 -0.418 0.000 0.699 82 N CB -0.776 37.337 38.487 -0.623 0.000 0.919 82 N HN 0.294 nan 8.380 nan 0.000 0.548 83 Q N -0.833 118.889 119.800 -0.130 0.000 2.310 83 Q HA 0.585 4.588 4.340 -0.562 0.000 0.270 83 Q C 0.830 176.771 176.000 -0.099 0.000 1.025 83 Q CA 0.040 55.792 55.803 -0.085 0.000 0.772 83 Q CB 1.598 30.220 28.738 -0.195 0.000 1.253 83 Q HN 0.272 nan 8.270 nan 0.000 0.450 84 A N 2.716 125.541 122.820 0.009 0.000 1.978 84 A HA -0.218 3.764 4.320 -0.562 0.000 0.220 84 A C 1.381 178.976 177.584 0.018 0.000 1.170 84 A CA 1.906 53.953 52.037 0.016 0.000 0.636 84 A CB -0.595 18.430 19.000 0.041 0.000 0.810 84 A HN 0.801 nan 8.150 nan 0.000 0.448 85 H N -1.243 117.799 119.070 -0.046 0.000 2.547 85 H HA 0.241 4.464 4.556 -0.555 0.000 0.266 85 H C 1.223 176.520 175.328 -0.051 0.000 0.988 85 H CA 0.945 56.962 56.048 -0.053 0.000 1.147 85 H CB -0.346 29.375 29.762 -0.069 0.000 1.365 85 H HN 0.486 nan 8.280 nan 0.000 0.589 86 L N 0.440 121.410 121.223 -0.422 0.000 2.672 86 L HA 0.249 4.251 4.340 -0.562 0.000 0.236 86 L C 0.195 176.981 176.870 -0.140 0.000 1.092 86 L CA 0.027 54.681 54.840 -0.310 0.000 0.887 86 L CB 0.423 42.257 42.059 -0.375 0.000 1.168 86 L HN 0.243 nan 8.230 nan 0.000 0.502 87 E N -0.488 119.651 120.200 -0.101 0.000 2.407 87 E HA 0.159 4.172 4.350 -0.562 0.000 0.279 87 E C -1.279 175.314 176.600 -0.012 0.000 1.012 87 E CA -0.794 55.579 56.400 -0.045 0.000 0.800 87 E CB 1.274 30.976 29.700 0.004 0.000 1.276 87 E HN -0.095 nan 8.360 nan 0.000 0.452 88 N N 1.282 119.987 118.700 0.008 0.000 2.475 88 N HA -0.019 4.384 4.740 -0.562 0.000 0.267 88 N C 0.366 175.927 175.510 0.085 0.000 1.169 88 N CA 0.400 53.465 53.050 0.025 0.000 0.947 88 N CB 0.932 39.413 38.487 -0.009 0.000 1.061 88 N HN 0.553 nan 8.380 nan 0.000 0.466 89 E N 2.762 122.981 120.200 0.032 0.000 2.085 89 E HA -0.209 3.804 4.350 -0.562 0.000 0.194 89 E C 1.050 177.665 176.600 0.025 0.000 0.994 89 E CA 1.017 57.431 56.400 0.024 0.000 0.801 89 E CB 0.080 29.784 29.700 0.006 0.000 0.743 89 E HN 0.600 nan 8.360 nan 0.000 0.453 90 N N 0.378 119.081 118.700 0.005 0.000 2.188 90 N HA -0.141 4.262 4.740 -0.562 0.000 0.184 90 N C 1.653 177.148 175.510 -0.025 0.000 1.018 90 N CA 0.690 53.723 53.050 -0.028 0.000 0.858 90 N CB -0.214 38.224 38.487 -0.082 0.000 0.989 90 N HN 0.101 nan 8.380 nan 0.000 0.426 91 F N 1.793 121.655 119.950 -0.146 0.000 2.091 91 F HA -0.194 3.994 4.527 -0.564 0.000 0.299 91 F C 2.129 177.959 175.800 0.050 0.000 1.103 91 F CA 1.199 59.141 58.000 -0.097 0.000 1.228 91 F CB -0.525 38.452 39.000 -0.038 0.000 0.984 91 F HN -0.204 nan 8.300 nan 0.000 0.477 92 V N 0.895 120.765 119.914 -0.073 0.000 2.358 92 V HA -0.276 3.507 4.120 -0.562 0.000 0.246 92 V C 2.528 178.571 176.094 -0.084 0.000 1.047 92 V CA 2.190 64.376 62.300 -0.191 0.000 1.035 92 V CB -0.831 30.949 31.823 -0.071 0.000 0.658 92 V HN 0.352 nan 8.190 nan 0.000 0.452 93 K N 0.660 121.048 120.400 -0.020 0.000 2.032 93 K HA -0.209 3.774 4.320 -0.562 0.000 0.209 93 K C 1.953 178.591 176.600 0.064 0.000 1.048 93 K CA 2.099 58.402 56.287 0.028 0.000 0.927 93 K CB -0.243 32.270 32.500 0.022 0.000 0.712 93 K HN 0.650 nan 8.250 nan 0.000 0.441 94 T N -1.968 112.613 114.554 0.044 0.000 3.122 94 T HA 0.023 4.036 4.350 -0.562 0.000 0.250 94 T C 1.331 176.119 174.700 0.147 0.000 1.067 94 T CA -0.367 61.808 62.100 0.126 0.000 0.966 94 T CB -0.293 68.685 68.868 0.184 0.000 1.002 94 T HN 0.209 nan 8.240 nan 0.000 0.542 95 F N 2.283 122.130 119.950 -0.171 0.000 2.063 95 F HA -0.238 3.953 4.527 -0.560 0.000 0.298 95 F C 1.640 177.340 175.800 -0.167 0.000 1.105 95 F CA 1.635 59.451 58.000 -0.307 0.000 1.215 95 F CB -0.512 38.079 39.000 -0.682 0.000 0.972 95 F HN 0.204 nan 8.300 nan 0.000 0.483 96 Y N 0.092 120.476 120.300 0.140 0.000 2.574 96 Y HA -0.146 4.067 4.550 -0.563 0.000 0.294 96 Y C 2.079 177.939 175.900 -0.065 0.000 1.142 96 Y CA 1.202 59.320 58.100 0.031 0.000 1.314 96 Y CB -0.627 37.887 38.460 0.091 0.000 0.991 96 Y HN 0.144 nan 8.280 nan 0.000 0.555 97 D N -2.301 118.127 120.400 0.047 0.000 2.327 97 D HA -0.060 4.243 4.640 -0.562 0.000 0.205 97 D C 1.273 177.389 176.300 -0.307 0.000 0.989 97 D CA 0.880 54.828 54.000 -0.087 0.000 0.873 97 D CB -0.092 40.665 40.800 -0.071 0.000 0.955 97 D HN 0.370 nan 8.370 nan 0.000 0.515 98 Y N -0.968 119.093 120.300 -0.399 0.000 2.476 98 Y HA 0.151 4.364 4.550 -0.561 0.000 0.283 98 Y C 0.464 175.652 175.900 -1.187 0.000 1.109 98 Y CA 0.366 58.023 58.100 -0.739 0.000 1.246 98 Y CB 0.465 38.436 38.460 -0.815 0.000 1.068 98 Y HN -0.204 nan 8.280 nan 0.000 0.552 99 F N -0.757 118.964 119.950 -0.381 0.000 2.710 99 F HA 0.365 4.555 4.527 -0.562 0.000 0.345 99 F C -2.226 173.385 175.800 -0.315 0.000 1.362 99 F CA -2.240 55.438 58.000 -0.537 0.000 1.175 99 F CB 0.827 39.268 39.000 -0.932 0.000 1.561 99 F HN -0.154 nan 8.300 nan 0.000 0.593 100 P HA -0.180 nan 4.420 nan 0.000 0.218 100 P C 0.852 178.235 177.300 0.139 0.000 1.146 100 P CA 1.464 64.612 63.100 0.079 0.000 0.813 100 P CB 0.136 31.861 31.700 0.042 0.000 0.778 101 D N -2.080 118.428 120.400 0.181 0.000 2.368 101 D HA 0.240 4.542 4.640 -0.562 0.000 0.218 101 D C 0.502 176.951 176.300 0.249 0.000 1.112 101 D CA -0.352 53.770 54.000 0.202 0.000 0.834 101 D CB -0.293 40.637 40.800 0.218 0.000 0.953 101 D HN 0.038 nan 8.370 nan 0.000 0.505 102 A N -0.307 122.666 122.820 0.256 0.000 2.312 102 A HA 0.746 4.729 4.320 -0.562 0.000 0.310 102 A C -1.054 176.711 177.584 0.301 0.000 1.139 102 A CA -0.680 51.580 52.037 0.372 0.000 0.886 102 A CB 0.977 20.286 19.000 0.515 0.000 1.350 102 A HN 0.265 nan 8.150 nan 0.000 0.479 103 H N -1.353 118.013 119.070 0.494 0.000 2.895 103 H HA 0.522 4.740 4.556 -0.563 0.000 0.373 103 H C -1.097 174.200 175.328 -0.052 0.000 1.174 103 H CA -0.476 55.817 56.048 0.409 0.000 1.144 103 H CB 1.556 31.598 29.762 0.468 0.000 1.793 103 H HN 0.482 nan 8.280 nan 0.000 0.551 104 L N 1.956 123.097 121.223 -0.137 0.000 2.278 104 L HA 0.200 4.203 4.340 -0.562 0.000 0.287 104 L C 1.533 178.460 176.870 0.094 0.000 1.072 104 L CA -0.088 54.493 54.840 -0.432 0.000 0.819 104 L CB 1.028 42.817 42.059 -0.450 0.000 1.176 104 L HN 1.003 nan 8.230 nan 0.000 0.435 105 G N 2.148 111.035 108.800 0.145 0.000 2.462 105 G HA2 -0.319 3.303 3.960 -0.562 0.000 0.220 105 G HA3 -0.319 3.303 3.960 -0.562 0.000 0.220 105 G C 1.274 176.438 174.900 0.440 0.000 1.121 105 G CA 0.477 45.834 45.100 0.429 0.000 0.758 105 G HN 0.740 nan 8.290 nan 0.000 0.559 106 Y N 1.124 121.505 120.300 0.134 0.000 2.421 106 Y HA -0.088 4.124 4.550 -0.564 0.000 0.292 106 Y C 2.232 178.185 175.900 0.089 0.000 1.136 106 Y CA 1.074 59.234 58.100 0.100 0.000 1.255 106 Y CB 0.210 38.668 38.460 -0.002 0.000 0.991 106 Y HN 0.164 nan 8.280 nan 0.000 0.552 107 D N -0.335 120.065 120.400 -0.001 0.000 2.221 107 D HA -0.174 4.129 4.640 -0.562 0.000 0.204 107 D C 1.381 177.361 176.300 -0.534 0.000 0.982 107 D CA 1.526 55.342 54.000 -0.307 0.000 0.857 107 D CB -0.241 40.303 40.800 -0.427 0.000 0.934 107 D HN 0.412 nan 8.370 nan 0.000 0.475 108 F N -1.413 118.543 119.950 0.009 0.000 2.453 108 F HA 0.136 4.325 4.527 -0.563 0.000 0.284 108 F C 1.906 177.677 175.800 -0.048 0.000 1.065 108 F CA -0.379 57.611 58.000 -0.016 0.000 1.411 108 F CB -0.585 38.428 39.000 0.022 0.000 1.131 108 F HN -0.180 nan 8.300 nan 0.000 0.582 109 F N 2.781 122.718 119.950 -0.023 0.000 2.120 109 F HA -0.252 3.934 4.527 -0.567 0.000 0.300 109 F C 2.471 178.166 175.800 -0.174 0.000 1.095 109 F CA 1.964 59.887 58.000 -0.128 0.000 1.249 109 F CB -0.400 38.496 39.000 -0.174 0.000 0.995 109 F HN -0.056 nan 8.300 nan 0.000 0.480 110 K N -0.008 120.263 120.400 -0.215 0.000 2.504 110 K HA -0.133 3.850 4.320 -0.562 0.000 0.195 110 K C 1.516 178.021 176.600 -0.159 0.000 1.036 110 K CA 1.228 57.325 56.287 -0.317 0.000 0.984 110 K CB -0.507 31.554 32.500 -0.731 0.000 0.788 110 K HN 0.444 nan 8.250 nan 0.000 0.488 111 Q N 0.819 120.536 119.800 -0.139 0.000 2.297 111 Q HA 0.073 4.076 4.340 -0.562 0.000 0.204 111 Q C 0.299 176.253 176.000 -0.076 0.000 0.962 111 Q CA 0.523 56.273 55.803 -0.088 0.000 0.879 111 Q CB 0.052 28.750 28.738 -0.066 0.000 0.947 111 Q HN 0.367 nan 8.270 nan 0.000 0.462 112 L N 1.717 122.860 121.223 -0.133 0.000 2.449 112 L HA 0.185 4.188 4.340 -0.562 0.000 0.255 112 L C 1.261 178.200 176.870 0.116 0.000 1.167 112 L CA -0.263 54.521 54.840 -0.093 0.000 1.090 112 L CB 0.231 42.084 42.059 -0.344 0.000 1.385 112 L HN 0.067 nan 8.230 nan 0.000 0.411 113 K N 1.039 121.535 120.400 0.159 0.000 2.044 113 K HA -0.219 3.764 4.320 -0.562 0.000 0.210 113 K C 1.199 177.957 176.600 0.264 0.000 1.049 113 K CA 1.978 58.374 56.287 0.181 0.000 0.927 113 K CB 0.286 32.874 32.500 0.147 0.000 0.713 113 K HN 0.512 nan 8.250 nan 0.000 0.443 114 D N -0.215 120.399 120.400 0.356 0.000 2.117 114 D HA -0.170 4.132 4.640 -0.562 0.000 0.197 114 D C 1.640 178.267 176.300 0.545 0.000 0.987 114 D CA 0.945 55.206 54.000 0.435 0.000 0.829 114 D CB -0.246 40.818 40.800 0.439 0.000 0.961 114 D HN 0.209 nan 8.370 nan 0.000 0.460 115 F N 1.490 121.711 119.950 0.451 0.000 2.206 115 F HA -0.083 4.112 4.527 -0.552 0.000 0.298 115 F C 1.951 177.904 175.800 0.255 0.000 1.090 115 F CA 0.824 59.001 58.000 0.295 0.000 1.323 115 F CB -0.239 38.886 39.000 0.208 0.000 1.028 115 F HN -0.167 nan 8.300 nan 0.000 0.492 116 N N 0.815 119.624 118.700 0.181 0.000 2.120 116 N HA -0.142 4.261 4.740 -0.562 0.000 0.188 116 N C 1.870 177.601 175.510 0.367 0.000 1.024 116 N CA 1.624 54.877 53.050 0.338 0.000 0.852 116 N CB -0.499 38.198 38.487 0.349 0.000 1.003 116 N HN 0.306 nan 8.380 nan 0.000 0.424 117 A N -0.590 122.391 122.820 0.268 0.000 1.898 117 A HA -0.142 3.841 4.320 -0.562 0.000 0.216 117 A C 2.230 179.907 177.584 0.154 0.000 1.181 117 A CA 1.298 53.459 52.037 0.206 0.000 0.620 117 A CB -1.204 17.891 19.000 0.158 0.000 0.819 117 A HN 0.526 nan 8.150 nan 0.000 0.442 118 Y N -0.557 119.712 120.300 -0.051 0.000 2.114 118 Y HA -0.237 3.988 4.550 -0.541 0.000 0.284 118 Y C 2.034 177.868 175.900 -0.109 0.000 1.143 118 Y CA 2.088 60.067 58.100 -0.202 0.000 1.135 118 Y CB -0.675 37.453 38.460 -0.554 0.000 0.980 118 Y HN 0.352 nan 8.280 nan 0.000 0.499 119 F N 1.238 121.217 119.950 0.049 0.000 2.069 119 F HA -0.196 4.005 4.527 -0.543 0.000 0.298 119 F C 2.132 177.980 175.800 0.080 0.000 1.113 119 F CA 2.042 60.087 58.000 0.074 0.000 1.214 119 F CB -0.430 38.641 39.000 0.119 0.000 0.978 119 F HN -0.132 nan 8.300 nan 0.000 0.474 120 K N 0.028 120.514 120.400 0.143 0.000 2.063 120 K HA -0.218 3.765 4.320 -0.562 0.000 0.208 120 K C 2.107 178.671 176.600 -0.059 0.000 1.048 120 K CA 1.627 57.937 56.287 0.039 0.000 0.928 120 K CB -1.315 31.349 32.500 0.273 0.000 0.713 120 K HN 0.373 nan 8.250 nan 0.000 0.442 121 F N 2.284 122.122 119.950 -0.186 0.000 2.075 121 F HA -0.209 3.921 4.527 -0.662 0.000 0.297 121 F C 2.396 178.070 175.800 -0.211 0.000 1.113 121 F CA 1.670 59.563 58.000 -0.179 0.000 1.218 121 F CB -0.406 38.366 39.000 -0.380 0.000 0.984 121 F HN 0.157 nan 8.300 nan 0.000 0.472 122 H N -0.531 118.371 119.070 -0.279 0.000 2.389 122 H HA -0.102 4.117 4.556 -0.562 0.000 0.299 122 H C 2.099 177.231 175.328 -0.326 0.000 1.081 122 H CA 1.615 57.482 56.048 -0.301 0.000 1.345 122 H CB -0.554 29.044 29.762 -0.275 0.000 1.393 122 H HN 0.359 nan 8.280 nan 0.000 0.520 123 E N 1.350 121.320 120.200 -0.383 0.000 2.028 123 E HA -0.073 3.940 4.350 -0.562 0.000 0.190 123 E C 2.342 178.749 176.600 -0.321 0.000 0.984 123 E CA 0.899 57.048 56.400 -0.419 0.000 0.800 123 E CB -0.465 28.756 29.700 -0.799 0.000 0.758 123 E HN 0.399 nan 8.360 nan 0.000 0.448 124 I N -0.540 119.809 120.570 -0.368 0.000 2.179 124 I HA -0.251 3.582 4.170 -0.562 0.000 0.242 124 I C 1.881 177.615 176.117 -0.639 0.000 1.088 124 I CA 1.408 62.411 61.300 -0.496 0.000 1.357 124 I CB -0.307 37.355 38.000 -0.563 0.000 1.051 124 I HN 0.161 nan 8.210 nan 0.000 0.409 125 Y N -1.333 118.602 120.300 -0.609 0.000 2.448 125 Y HA 0.082 4.518 4.550 -0.191 0.000 0.289 125 Y C 1.620 176.957 175.900 -0.937 0.000 1.114 125 Y CA 0.697 58.278 58.100 -0.865 0.000 1.235 125 Y CB 0.068 37.738 38.460 -1.316 0.000 1.045 125 Y HN -0.006 nan 8.280 nan 0.000 0.554 126 F N -1.181 118.645 119.950 -0.206 0.000 2.706 126 F HA 0.203 4.528 4.527 -0.335 0.000 0.313 126 F C 0.635 176.344 175.800 -0.153 0.000 1.096 126 F CA -0.404 57.495 58.000 -0.168 0.000 1.219 126 F CB 0.231 39.129 39.000 -0.170 0.000 1.051 126 F HN -0.121 nan 8.300 nan 0.000 0.568 127 N N 2.050 120.719 118.700 -0.051 0.000 2.725 127 N HA -0.248 4.155 4.740 -0.562 0.000 0.249 127 N C -0.642 174.851 175.510 -0.028 0.000 1.103 127 N CA 0.520 53.536 53.050 -0.057 0.000 0.707 127 N CB -0.930 37.520 38.487 -0.062 0.000 1.043 127 N HN 0.447 nan 8.380 nan 0.000 0.553 128 Q N 0.391 120.179 119.800 -0.019 0.000 2.340 128 Q HA 0.365 4.367 4.340 -0.562 0.000 0.259 128 Q C -0.241 175.755 176.000 -0.007 0.000 0.964 128 Q CA -0.474 55.326 55.803 -0.006 0.000 0.900 128 Q CB 1.662 30.384 28.738 -0.026 0.000 1.228 128 Q HN 0.234 nan 8.270 nan 0.000 0.449 129 R N 3.204 123.761 120.500 0.095 0.000 2.561 129 R HA 0.426 4.429 4.340 -0.562 0.000 0.297 129 R C -0.276 176.315 176.300 0.484 0.000 0.969 129 R CA -0.633 55.587 56.100 0.201 0.000 0.879 129 R CB 1.077 31.454 30.300 0.129 0.000 1.178 129 R HN 0.725 nan 8.270 nan 0.000 0.445 130 I N 0.471 121.399 120.570 0.597 0.000 3.004 130 I HA 0.280 4.113 4.170 -0.562 0.000 0.287 130 I C 0.525 176.981 176.117 0.565 0.000 1.144 130 I CA -0.540 61.122 61.300 0.604 0.000 1.353 130 I CB 0.976 39.403 38.000 0.712 0.000 1.417 130 I HN 0.616 nan 8.210 nan 0.000 0.602 131 T N 0.732 115.485 114.554 0.332 0.000 2.881 131 T HA 0.256 4.269 4.350 -0.562 0.000 0.278 131 T C 0.919 175.760 174.700 0.236 0.000 0.982 131 T CA -0.461 61.689 62.100 0.084 0.000 0.989 131 T CB 1.454 70.291 68.868 -0.051 0.000 1.058 131 T HN 0.654 nan 8.240 nan 0.000 0.529 132 S N 0.491 116.291 115.700 0.167 0.000 2.442 132 S HA 0.029 4.161 4.470 -0.562 0.000 0.236 132 S C 2.288 176.957 174.600 0.115 0.000 1.007 132 S CA 1.039 59.332 58.200 0.155 0.000 0.965 132 S CB -0.987 62.264 63.200 0.086 0.000 0.773 132 S HN 0.933 nan 8.310 nan 0.000 0.504 133 G N 1.278 110.132 108.800 0.089 0.000 2.418 133 G HA2 -0.164 3.458 3.960 -0.562 0.000 0.217 133 G HA3 -0.164 3.458 3.960 -0.562 0.000 0.217 133 G C 1.384 176.329 174.900 0.074 0.000 1.158 133 G CA 1.070 46.192 45.100 0.037 0.000 0.771 133 G HN 0.460 nan 8.290 nan 0.000 0.545 134 V N -0.363 119.657 119.914 0.176 0.000 2.488 134 V HA 0.053 3.836 4.120 -0.562 0.000 0.246 134 V C 1.678 177.944 176.094 0.287 0.000 1.046 134 V CA 0.442 62.878 62.300 0.227 0.000 1.053 134 V CB -0.677 31.358 31.823 0.353 0.000 0.679 134 V HN 0.416 nan 8.190 nan 0.000 0.458 138 A N 0.929 123.656 122.820 -0.155 0.000 1.877 138 A HA -0.045 3.938 4.320 -0.562 0.000 0.216 138 A C 1.935 179.430 177.584 -0.149 0.000 1.186 138 A CA 2.554 54.428 52.037 -0.272 0.000 0.620 138 A CB -0.707 18.130 19.000 -0.272 0.000 0.822 138 A HN 0.443 nan 8.150 nan 0.000 0.443 139 V N -0.111 119.790 119.914 -0.022 0.000 2.407 139 V HA -0.230 3.553 4.120 -0.562 0.000 0.248 139 V C 3.019 179.230 176.094 0.195 0.000 1.055 139 V CA 1.812 64.185 62.300 0.122 0.000 1.049 139 V CB -1.226 30.776 31.823 0.299 0.000 0.662 139 V HN 0.623 nan 8.190 nan 0.000 0.455 140 A N 0.131 123.104 122.820 0.254 0.000 1.877 140 A HA -0.180 3.803 4.320 -0.562 0.000 0.216 140 A C 2.187 179.910 177.584 0.232 0.000 1.186 140 A CA 1.935 54.157 52.037 0.308 0.000 0.620 140 A CB -0.527 18.418 19.000 -0.092 0.000 0.822 140 A HN 0.488 nan 8.150 nan 0.000 0.443 141 I N -0.151 120.435 120.570 0.028 0.000 2.163 141 I HA -0.323 3.510 4.170 -0.562 0.000 0.243 141 I C 2.960 179.029 176.117 -0.079 0.000 1.085 141 I CA 1.239 62.500 61.300 -0.066 0.000 1.347 141 I CB -0.406 37.454 38.000 -0.233 0.000 1.044 141 I HN 0.364 nan 8.210 nan 0.000 0.408 142 A N 0.565 123.331 122.820 -0.089 0.000 2.024 142 A HA -0.140 3.842 4.320 -0.562 0.000 0.220 142 A C 2.235 179.855 177.584 0.060 0.000 1.164 142 A CA 1.369 53.384 52.037 -0.036 0.000 0.643 142 A CB -0.737 18.283 19.000 0.033 0.000 0.806 142 A HN 0.449 nan 8.150 nan 0.000 0.451 143 L N -2.063 119.209 121.223 0.081 0.000 2.492 143 L HA 0.152 4.155 4.340 -0.562 0.000 0.223 143 L C 1.806 178.638 176.870 -0.063 0.000 1.132 143 L CA 0.706 55.572 54.840 0.043 0.000 0.850 143 L CB -0.054 42.078 42.059 0.122 0.000 0.966 143 L HN 0.603 nan 8.230 nan 0.000 0.454 144 G N -1.997 106.771 108.800 -0.054 0.000 2.229 144 G HA2 -0.250 3.373 3.960 -0.562 0.000 0.189 144 G HA3 -0.250 3.373 3.960 -0.562 0.000 0.189 144 G C -0.034 174.779 174.900 -0.145 0.000 1.000 144 G CA -0.676 44.352 45.100 -0.121 0.000 0.663 144 G HN 0.127 nan 8.290 nan 0.000 0.493 145 Y N 1.119 121.399 120.300 -0.034 0.000 2.610 145 Y HA 0.439 4.651 4.550 -0.563 0.000 0.332 145 Y C 1.676 177.541 175.900 -0.058 0.000 1.201 145 Y CA 0.962 59.033 58.100 -0.050 0.000 1.465 145 Y CB 0.843 39.244 38.460 -0.099 0.000 1.283 145 Y HN 0.071 nan 8.280 nan 0.000 0.563 146 K N 1.331 121.794 120.400 0.104 0.000 2.438 146 K HA 0.101 4.084 4.320 -0.562 0.000 0.206 146 K C -0.324 176.280 176.600 0.005 0.000 1.081 146 K CA 0.047 56.353 56.287 0.032 0.000 1.053 146 K CB 0.788 33.297 32.500 0.014 0.000 0.908 146 K HN 0.552 nan 8.250 nan 0.000 0.556 147 E N 1.877 122.104 120.200 0.044 0.000 2.402 147 E HA 0.282 4.294 4.350 -0.562 0.000 0.244 147 E C -1.326 175.236 176.600 -0.063 0.000 0.945 147 E CA -0.241 56.153 56.400 -0.009 0.000 0.774 147 E CB 0.750 30.532 29.700 0.137 0.000 1.296 147 E HN 0.071 nan 8.360 nan 0.000 0.414 148 I N 4.560 125.002 120.570 -0.213 0.000 2.339 148 I HA 0.273 4.105 4.170 -0.562 0.000 0.290 148 I C -0.840 175.102 176.117 -0.290 0.000 0.994 148 I CA -0.837 60.336 61.300 -0.212 0.000 1.191 148 I CB 0.753 38.634 38.000 -0.199 0.000 1.343 148 I HN 0.491 nan 8.210 nan 0.000 0.458 149 Y N 6.606 126.857 120.300 -0.081 0.000 2.353 149 Y HA 0.486 4.699 4.550 -0.562 0.000 0.340 149 Y C 0.015 175.836 175.900 -0.132 0.000 0.972 149 Y CA -0.546 57.513 58.100 -0.069 0.000 1.157 149 Y CB 1.037 39.405 38.460 -0.152 0.000 1.157 149 Y HN 0.345 nan 8.280 nan 0.000 0.495 150 L N 3.878 125.103 121.223 0.003 0.000 2.343 150 L HA 0.730 4.733 4.340 -0.562 0.000 0.275 150 L C -0.050 176.777 176.870 -0.070 0.000 1.056 150 L CA -0.503 54.308 54.840 -0.048 0.000 0.804 150 L CB 1.575 43.605 42.059 -0.048 0.000 1.203 150 L HN 0.734 nan 8.230 nan 0.000 0.440 151 S N -0.526 115.113 115.700 -0.102 0.000 2.565 151 S HA 0.649 4.781 4.470 -0.562 0.000 0.269 151 S C 0.195 174.710 174.600 -0.142 0.000 1.153 151 S CA -0.153 57.967 58.200 -0.133 0.000 0.835 151 S CB 1.640 64.748 63.200 -0.153 0.000 1.122 151 S HN 1.129 nan 8.310 nan 0.000 0.462 152 G N 0.476 109.172 108.800 -0.174 0.000 2.166 152 G HA2 -0.215 3.408 3.960 -0.562 0.000 0.260 152 G HA3 -0.215 3.408 3.960 -0.562 0.000 0.260 152 G C -0.121 174.624 174.900 -0.258 0.000 0.986 152 G CA 0.506 45.491 45.100 -0.190 0.000 0.683 152 G HN 1.047 nan 8.290 nan 0.000 0.527 153 I N 0.456 120.841 120.570 -0.309 0.000 2.330 153 I HA 0.356 4.188 4.170 -0.562 0.000 0.286 153 I C -0.069 175.609 176.117 -0.730 0.000 1.025 153 I CA -0.459 60.563 61.300 -0.464 0.000 1.197 153 I CB 1.389 39.160 38.000 -0.381 0.000 1.358 153 I HN 0.004 nan 8.210 nan 0.000 0.467 154 D N 5.220 125.175 120.400 -0.741 0.000 2.503 154 D HA 0.188 4.491 4.640 -0.562 0.000 0.218 154 D C -0.127 175.884 176.300 -0.482 0.000 1.183 154 D CA -0.006 53.605 54.000 -0.649 0.000 0.827 154 D CB 0.278 40.859 40.800 -0.365 0.000 1.034 154 D HN 0.442 nan 8.370 nan 0.000 0.510 155 F N -0.629 119.264 119.950 -0.095 0.000 3.069 155 F HA -0.314 3.876 4.527 -0.562 0.000 0.285 155 F C -0.367 175.552 175.800 0.198 0.000 0.827 155 F CA -0.064 57.985 58.000 0.081 0.000 1.108 155 F CB -3.138 35.906 39.000 0.074 0.000 1.252 155 F HN 0.047 nan 8.300 nan 0.000 0.483 156 Y N -1.582 118.745 120.300 0.045 0.000 3.168 156 Y HA -0.372 3.841 4.550 -0.561 0.000 0.207 156 Y C 1.995 177.881 175.900 -0.023 0.000 1.280 156 Y CA 0.985 59.081 58.100 -0.006 0.000 1.235 156 Y CB -2.027 36.492 38.460 0.098 0.000 1.370 156 Y HN 0.653 nan 8.280 nan 0.000 0.537 157 Q N -0.083 119.771 119.800 0.091 0.000 2.050 157 Q HA -0.203 3.800 4.340 -0.562 0.000 0.202 157 Q C 0.723 176.741 176.000 0.030 0.000 0.980 157 Q CA 2.025 57.874 55.803 0.078 0.000 0.840 157 Q CB -0.388 28.405 28.738 0.092 0.000 0.898 157 Q HN 0.776 nan 8.270 nan 0.000 0.424 158 N N 1.047 119.750 118.700 0.005 0.000 2.346 158 N HA 0.239 4.642 4.740 -0.562 0.000 0.225 158 N C 0.081 175.601 175.510 0.017 0.000 1.144 158 N CA -0.050 53.001 53.050 0.002 0.000 0.837 158 N CB 0.763 39.241 38.487 -0.015 0.000 1.069 158 N HN 0.488 nan 8.380 nan 0.000 0.487 159 G N 0.603 109.426 108.800 0.037 0.000 2.481 159 G HA2 -0.254 3.369 3.960 -0.562 0.000 0.230 159 G HA3 -0.254 3.369 3.960 -0.562 0.000 0.230 159 G C -0.145 174.856 174.900 0.168 0.000 1.210 159 G CA -0.542 44.602 45.100 0.074 0.000 0.936 159 G HN 0.205 nan 8.290 nan 0.000 0.583 160 S N 1.386 117.203 115.700 0.194 0.000 2.849 160 S HA 0.503 4.636 4.470 -0.562 0.000 0.244 160 S C 0.880 175.531 174.600 0.086 0.000 1.297 160 S CA 0.609 58.974 58.200 0.275 0.000 1.241 160 S CB -0.342 63.085 63.200 0.379 0.000 0.958 160 S HN 1.445 nan 8.310 nan 0.000 0.489 161 S N 0.991 116.621 115.700 -0.116 0.000 2.592 161 S HA 0.648 4.781 4.470 -0.562 0.000 0.271 161 S C -0.619 173.639 174.600 -0.570 0.000 1.326 161 S CA -0.356 57.747 58.200 -0.161 0.000 1.024 161 S CB 0.550 63.675 63.200 -0.124 0.000 0.921 161 S HN 0.394 nan 8.310 nan 0.000 0.527 162 Y N -1.113 119.074 120.300 -0.188 0.000 2.677 162 Y HA 0.627 4.840 4.550 -0.563 0.000 0.334 162 Y C 0.691 176.300 175.900 -0.485 0.000 1.154 162 Y CA -0.960 56.866 58.100 -0.457 0.000 1.070 162 Y CB 1.410 39.414 38.460 -0.761 0.000 1.294 162 Y HN 0.764 nan 8.280 nan 0.000 0.475 163 A N 0.950 123.460 122.820 -0.517 0.000 2.412 163 A HA 0.474 4.457 4.320 -0.562 0.000 0.253 163 A C -0.825 176.731 177.584 -0.047 0.000 1.334 163 A CA 0.385 52.262 52.037 -0.266 0.000 0.929 163 A CB -1.396 17.488 19.000 -0.194 0.000 0.983 163 A HN 0.560 nan 8.150 nan 0.000 0.508 164 F N -4.275 115.807 119.950 0.220 0.000 3.031 164 F HA 0.443 4.632 4.527 -0.562 0.000 0.326 164 F C -1.392 174.524 175.800 0.194 0.000 1.143 164 F CA -2.288 55.838 58.000 0.209 0.000 0.871 164 F CB 0.209 39.355 39.000 0.243 0.000 1.377 164 F HN -0.144 nan 8.300 nan 0.000 0.462 165 D N 0.837 121.545 120.400 0.514 0.000 2.393 165 D HA 0.226 4.529 4.640 -0.562 0.000 0.232 165 D C 0.688 177.227 176.300 0.398 0.000 1.192 165 D CA 0.402 54.603 54.000 0.335 0.000 0.882 165 D CB 1.275 42.177 40.800 0.169 0.000 1.038 165 D HN 0.763 nan 8.370 nan 0.000 0.499 166 T N 2.628 117.430 114.554 0.414 0.000 3.113 166 T HA 0.015 4.028 4.350 -0.562 0.000 0.256 166 T C 0.724 175.479 174.700 0.091 0.000 1.131 166 T CA 0.300 62.574 62.100 0.290 0.000 1.074 166 T CB -0.033 68.750 68.868 -0.141 0.000 0.944 166 T HN 0.232 nan 8.240 nan 0.000 0.516 167 K N 2.806 123.268 120.400 0.105 0.000 2.278 167 K HA 0.168 4.151 4.320 -0.562 0.000 0.237 167 K C -0.146 176.461 176.600 0.013 0.000 1.229 167 K CA -0.134 56.194 56.287 0.069 0.000 1.155 167 K CB 0.221 32.785 32.500 0.105 0.000 1.590 167 K HN 0.306 nan 8.250 nan 0.000 0.290 168 Q N 1.303 121.089 119.800 -0.024 0.000 2.245 168 Q HA 0.106 4.108 4.340 -0.562 0.000 0.256 168 Q C 0.889 176.860 176.000 -0.047 0.000 0.942 168 Q CA -0.248 55.499 55.803 -0.094 0.000 0.896 168 Q CB 1.899 30.493 28.738 -0.239 0.000 1.272 168 Q HN 0.259 nan 8.270 nan 0.000 0.442 169 K N 2.369 122.736 120.400 -0.054 0.000 2.032 169 K HA -0.295 3.688 4.320 -0.562 0.000 0.218 169 K C 1.022 177.619 176.600 -0.004 0.000 1.054 169 K CA 2.199 58.471 56.287 -0.025 0.000 0.941 169 K CB 0.157 32.634 32.500 -0.038 0.000 0.720 169 K HN 0.460 nan 8.250 nan 0.000 0.449 170 N N 0.800 119.493 118.700 -0.012 0.000 2.142 170 N HA -0.160 4.243 4.740 -0.562 0.000 0.186 170 N C 1.749 177.284 175.510 0.042 0.000 1.023 170 N CA 0.958 54.019 53.050 0.018 0.000 0.852 170 N CB -0.441 38.054 38.487 0.013 0.000 0.998 170 N HN 0.176 nan 8.380 nan 0.000 0.424 171 L N 1.232 122.475 121.223 0.034 0.000 2.046 171 L HA -0.017 3.986 4.340 -0.562 0.000 0.208 171 L C 1.935 178.842 176.870 0.061 0.000 1.077 171 L CA 1.277 56.125 54.840 0.014 0.000 0.747 171 L CB -0.519 41.485 42.059 -0.093 0.000 0.896 171 L HN 0.110 nan 8.230 nan 0.000 0.432 172 L N -0.646 120.615 121.223 0.063 0.000 2.141 172 L HA -0.207 3.795 4.340 -0.562 0.000 0.209 172 L C 2.587 179.523 176.870 0.110 0.000 1.094 172 L CA 1.458 56.371 54.840 0.122 0.000 0.763 172 L CB -0.647 41.468 42.059 0.094 0.000 0.908 172 L HN 0.346 nan 8.230 nan 0.000 0.437 173 K N 0.878 121.324 120.400 0.076 0.000 2.062 173 K HA -0.124 3.859 4.320 -0.562 0.000 0.205 173 K C 2.111 178.757 176.600 0.077 0.000 1.051 173 K CA 1.094 57.419 56.287 0.063 0.000 0.941 173 K CB 0.044 32.570 32.500 0.042 0.000 0.719 173 K HN 0.236 nan 8.250 nan 0.000 0.440 174 L N 0.127 121.409 121.223 0.098 0.000 2.131 174 L HA 0.029 4.031 4.340 -0.562 0.000 0.206 174 L C 0.896 177.850 176.870 0.140 0.000 1.087 174 L CA 0.582 55.492 54.840 0.117 0.000 0.767 174 L CB 0.036 42.174 42.059 0.132 0.000 0.917 174 L HN 0.144 nan 8.230 nan 0.000 0.441 175 A N -0.321 122.617 122.820 0.196 0.000 3.030 175 A HA 0.382 4.364 4.320 -0.562 0.000 0.335 175 A C -1.730 176.012 177.584 0.263 0.000 1.089 175 A CA -0.999 51.188 52.037 0.249 0.000 0.807 175 A CB 0.019 19.277 19.000 0.429 0.000 1.099 175 A HN -0.062 nan 8.150 nan 0.000 0.474 176 P HA -0.225 nan 4.420 nan 0.000 0.220 176 P C 0.816 178.183 177.300 0.112 0.000 1.144 176 P CA 1.239 64.415 63.100 0.127 0.000 0.800 176 P CB -0.009 31.738 31.700 0.078 0.000 0.772 177 N N -1.138 117.594 118.700 0.053 0.000 2.443 177 N HA -0.095 4.308 4.740 -0.562 0.000 0.184 177 N C 1.251 176.745 175.510 -0.028 0.000 1.037 177 N CA 0.361 53.396 53.050 -0.024 0.000 0.896 177 N CB -0.546 37.875 38.487 -0.111 0.000 0.959 177 N HN 0.092 nan 8.380 nan 0.000 0.442 178 F N 1.292 121.297 119.950 0.092 0.000 2.451 178 F HA 0.002 4.193 4.527 -0.560 0.000 0.299 178 F C 1.842 177.704 175.800 0.102 0.000 1.101 178 F CA 0.818 58.883 58.000 0.108 0.000 1.436 178 F CB 0.076 39.130 39.000 0.090 0.000 1.074 178 F HN -0.063 nan 8.300 nan 0.000 0.553 179 K N -0.060 120.479 120.400 0.232 0.000 2.366 179 K HA -0.024 3.958 4.320 -0.562 0.000 0.198 179 K C 0.279 176.955 176.600 0.127 0.000 1.044 179 K CA 0.186 56.571 56.287 0.162 0.000 0.973 179 K CB -0.354 32.218 32.500 0.119 0.000 0.767 179 K HN 0.323 nan 8.250 nan 0.000 0.475 180 N N 1.301 120.068 118.700 0.112 0.000 2.482 180 N HA -0.049 4.354 4.740 -0.562 0.000 0.260 180 N C 0.213 175.786 175.510 0.105 0.000 1.236 180 N CA -0.492 52.609 53.050 0.085 0.000 0.938 180 N CB 0.760 39.282 38.487 0.057 0.000 1.128 180 N HN -0.055 nan 8.380 nan 0.000 0.448 181 D N 0.757 121.208 120.400 0.085 0.000 2.104 181 D HA -0.117 4.186 4.640 -0.562 0.000 0.194 181 D C -0.270 176.094 176.300 0.105 0.000 0.994 181 D CA 1.670 55.724 54.000 0.089 0.000 0.830 181 D CB -0.143 40.695 40.800 0.064 0.000 0.959 181 D HN 0.472 nan 8.370 nan 0.000 0.452 182 N N -0.885 117.869 118.700 0.090 0.000 2.569 182 N HA 0.163 4.565 4.740 -0.562 0.000 0.254 182 N C 0.047 175.614 175.510 0.095 0.000 1.004 182 N CA -0.174 52.937 53.050 0.101 0.000 0.904 182 N CB 1.712 40.240 38.487 0.068 0.000 1.165 182 N HN -0.157 nan 8.380 nan 0.000 0.513 183 S N -0.347 115.421 115.700 0.113 0.000 2.593 183 S HA -0.073 4.060 4.470 -0.562 0.000 0.217 183 S C 0.719 175.314 174.600 -0.009 0.000 0.966 183 S CA -0.242 57.969 58.200 0.018 0.000 0.914 183 S CB -0.438 62.721 63.200 -0.068 0.000 0.776 183 S HN 0.670 nan 8.310 nan 0.000 0.523 184 H N 1.329 120.347 119.070 -0.087 0.000 3.001 184 H HA -0.003 4.215 4.556 -0.563 0.000 0.334 184 H C -0.775 174.472 175.328 -0.135 0.000 1.034 184 H CA 0.142 56.030 56.048 -0.266 0.000 1.420 184 H CB -0.014 29.567 29.762 -0.300 0.000 1.405 184 H HN 0.463 nan 8.280 nan 0.000 0.593 185 Y N 6.192 126.036 120.300 -0.759 0.000 2.436 185 Y HA 0.041 4.251 4.550 -0.567 0.000 0.336 185 Y C 1.662 177.128 175.900 -0.724 0.000 1.049 185 Y CA -0.167 57.585 58.100 -0.580 0.000 1.294 185 Y CB 0.263 38.429 38.460 -0.491 0.000 1.179 185 Y HN 0.767 nan 8.280 nan 0.000 0.520 186 I N 4.719 124.738 120.570 -0.918 0.000 2.300 186 I HA -0.271 3.561 4.170 -0.562 0.000 0.252 186 I C 1.945 177.691 176.117 -0.619 0.000 1.119 186 I CA 2.197 63.147 61.300 -0.583 0.000 1.384 186 I CB -0.267 37.459 38.000 -0.457 0.000 1.062 186 I HN 0.970 nan 8.210 nan 0.000 0.426 187 G N -0.103 107.988 108.800 -1.182 0.000 2.534 187 G HA2 -0.111 3.512 3.960 -0.562 0.000 0.217 187 G HA3 -0.111 3.512 3.960 -0.562 0.000 0.217 187 G C 0.633 175.459 174.900 -0.123 0.000 1.128 187 G CA 0.056 44.882 45.100 -0.457 0.000 0.784 187 G HN 0.407 nan 8.290 nan 0.000 0.542 188 H N 0.241 119.308 119.070 -0.006 0.000 2.505 188 H HA 0.543 4.762 4.556 -0.561 0.000 0.351 188 H C 0.163 175.605 175.328 0.189 0.000 1.151 188 H CA 0.137 56.253 56.048 0.114 0.000 1.339 188 H CB 1.593 31.381 29.762 0.043 0.000 1.483 188 H HN 0.264 nan 8.280 nan 0.000 0.558 189 S N 0.373 116.280 115.700 0.346 0.000 2.565 189 S HA 0.194 4.327 4.470 -0.562 0.000 0.269 189 S C 0.817 175.498 174.600 0.135 0.000 1.153 189 S CA -1.032 57.298 58.200 0.217 0.000 0.835 189 S CB 2.576 65.827 63.200 0.085 0.000 1.122 189 S HN 0.673 nan 8.310 nan 0.000 0.462 190 K N 1.267 121.663 120.400 -0.008 0.000 2.026 190 K HA -0.195 3.787 4.320 -0.562 0.000 0.208 190 K C 1.735 178.050 176.600 -0.474 0.000 1.048 190 K CA 2.132 58.182 56.287 -0.395 0.000 0.929 190 K CB -0.531 31.689 32.500 -0.466 0.000 0.713 190 K HN 0.633 nan 8.250 nan 0.000 0.439 191 N N -0.136 118.399 118.700 -0.276 0.000 2.084 191 N HA -0.117 4.285 4.740 -0.562 0.000 0.190 191 N C 1.454 176.892 175.510 -0.120 0.000 1.030 191 N CA 2.207 55.118 53.050 -0.232 0.000 0.849 191 N CB -0.343 38.057 38.487 -0.145 0.000 1.012 191 N HN 0.127 nan 8.380 nan 0.000 0.423 192 T N 0.326 114.862 114.554 -0.029 0.000 2.635 192 T HA -0.137 3.875 4.350 -0.562 0.000 0.267 192 T C 1.067 175.858 174.700 0.153 0.000 1.040 192 T CA 1.698 63.840 62.100 0.069 0.000 1.156 192 T CB -0.527 68.414 68.868 0.123 0.000 0.863 192 T HN 0.292 nan 8.240 nan 0.000 0.430 193 D N 0.637 121.130 120.400 0.155 0.000 2.097 193 D HA -0.028 4.275 4.640 -0.562 0.000 0.195 193 D C 2.162 178.538 176.300 0.127 0.000 0.989 193 D CA 0.526 54.660 54.000 0.224 0.000 0.827 193 D CB -0.322 40.681 40.800 0.338 0.000 0.966 193 D HN 0.203 nan 8.370 nan 0.000 0.456 194 I N 1.116 121.638 120.570 -0.080 0.000 2.127 194 I HA -0.231 3.602 4.170 -0.562 0.000 0.241 194 I C 2.139 178.241 176.117 -0.024 0.000 1.075 194 I CA 1.240 62.439 61.300 -0.169 0.000 1.334 194 I CB -0.785 36.878 38.000 -0.561 0.000 1.040 194 I HN 0.018 nan 8.210 nan 0.000 0.405 195 K N 0.878 121.286 120.400 0.013 0.000 2.097 195 K HA -0.060 3.922 4.320 -0.562 0.000 0.206 195 K C 2.155 178.879 176.600 0.206 0.000 1.049 195 K CA 1.402 57.761 56.287 0.120 0.000 0.933 195 K CB -0.531 32.056 32.500 0.145 0.000 0.717 195 K HN 0.337 nan 8.250 nan 0.000 0.442 196 A N 1.314 124.287 122.820 0.254 0.000 1.898 196 A HA -0.090 3.893 4.320 -0.562 0.000 0.216 196 A C 2.333 180.043 177.584 0.211 0.000 1.181 196 A CA 1.081 53.318 52.037 0.332 0.000 0.620 196 A CB -0.556 18.767 19.000 0.538 0.000 0.819 196 A HN 0.171 nan 8.150 nan 0.000 0.442 197 L N -0.856 120.452 121.223 0.142 0.000 2.056 197 L HA -0.185 3.817 4.340 -0.562 0.000 0.207 197 L C 2.597 179.483 176.870 0.026 0.000 1.078 197 L CA 1.529 56.401 54.840 0.053 0.000 0.749 197 L CB -0.548 41.548 42.059 0.061 0.000 0.901 197 L HN 0.471 nan 8.230 nan 0.000 0.433 198 E N -0.395 119.840 120.200 0.057 0.000 2.077 198 E HA -0.254 3.759 4.350 -0.562 0.000 0.193 198 E C 2.021 178.637 176.600 0.027 0.000 0.989 198 E CA 1.297 57.719 56.400 0.037 0.000 0.800 198 E CB -0.133 29.604 29.700 0.061 0.000 0.746 198 E HN 0.342 nan 8.360 nan 0.000 0.452 199 F N 1.334 121.239 119.950 -0.074 0.000 2.126 199 F HA -0.203 3.992 4.527 -0.553 0.000 0.299 199 F C 1.883 177.602 175.800 -0.136 0.000 1.096 199 F CA 1.301 59.230 58.000 -0.119 0.000 1.255 199 F CB -0.040 38.796 39.000 -0.272 0.000 0.997 199 F HN -0.073 nan 8.300 nan 0.000 0.479 200 L N -0.023 121.194 121.223 -0.010 0.000 2.005 200 L HA -0.216 3.787 4.340 -0.562 0.000 0.207 200 L C 2.514 179.335 176.870 -0.082 0.000 1.072 200 L CA 1.951 56.750 54.840 -0.068 0.000 0.744 200 L CB -0.976 40.944 42.059 -0.231 0.000 0.895 200 L HN 0.198 nan 8.230 nan 0.000 0.433 201 E N 0.744 120.879 120.200 -0.109 0.000 2.049 201 E HA -0.322 3.691 4.350 -0.562 0.000 0.198 201 E C 2.215 178.723 176.600 -0.153 0.000 1.007 201 E CA 1.907 58.236 56.400 -0.118 0.000 0.809 201 E CB 0.014 29.644 29.700 -0.117 0.000 0.749 201 E HN 0.303 nan 8.360 nan 0.000 0.450 202 K N -0.429 119.851 120.400 -0.200 0.000 1.973 202 K HA -0.138 3.845 4.320 -0.562 0.000 0.212 202 K C 2.184 178.573 176.600 -0.352 0.000 1.047 202 K CA 2.179 58.320 56.287 -0.243 0.000 0.937 202 K CB -0.355 31.999 32.500 -0.245 0.000 0.721 202 K HN 0.092 nan 8.250 nan 0.000 0.440 203 T N 0.040 114.240 114.554 -0.589 0.000 2.737 203 T HA -0.169 3.844 4.350 -0.562 0.000 0.269 203 T C 1.039 175.232 174.700 -0.844 0.000 1.040 203 T CA 1.600 63.197 62.100 -0.838 0.000 1.142 203 T CB -0.263 67.806 68.868 -1.331 0.000 0.861 203 T HN 0.320 nan 8.240 nan 0.000 0.456 204 Y N 0.521 120.697 120.300 -0.206 0.000 2.507 204 Y HA 0.386 4.597 4.550 -0.564 0.000 0.254 204 Y C 0.612 176.441 175.900 -0.119 0.000 1.171 204 Y CA -1.013 57.002 58.100 -0.141 0.000 1.238 204 Y CB -0.188 38.190 38.460 -0.136 0.000 1.148 204 Y HN 0.046 nan 8.280 nan 0.000 0.525 205 K N 0.965 121.324 120.400 -0.068 0.000 3.689 205 K HA -0.205 3.778 4.320 -0.562 0.000 0.276 205 K C -0.803 175.771 176.600 -0.043 0.000 0.932 205 K CA 0.608 56.857 56.287 -0.064 0.000 0.758 205 K CB -2.048 30.419 32.500 -0.054 0.000 1.500 205 K HN 0.432 nan 8.250 nan 0.000 0.448 206 I N -3.082 117.452 120.570 -0.060 0.000 2.957 206 I HA 0.623 4.456 4.170 -0.562 0.000 0.310 206 I C -0.538 175.495 176.117 -0.139 0.000 1.063 206 I CA -1.169 60.087 61.300 -0.074 0.000 1.033 206 I CB 1.609 39.574 38.000 -0.058 0.000 1.230 206 I HN -0.077 nan 8.210 nan 0.000 0.447 207 K N 2.956 123.244 120.400 -0.187 0.000 2.244 207 K HA 0.722 4.704 4.320 -0.562 0.000 0.260 207 K C -1.598 174.717 176.600 -0.475 0.000 0.951 207 K CA -0.390 55.692 56.287 -0.341 0.000 0.826 207 K CB 0.915 33.197 32.500 -0.363 0.000 1.108 207 K HN 0.786 nan 8.250 nan 0.000 0.433 208 L N 4.631 125.533 121.223 -0.535 0.000 2.331 208 L HA 0.556 4.558 4.340 -0.562 0.000 0.275 208 L C -0.808 175.657 176.870 -0.675 0.000 1.022 208 L CA -1.077 53.481 54.840 -0.471 0.000 0.812 208 L CB 0.988 42.898 42.059 -0.248 0.000 1.257 208 L HN 0.600 nan 8.230 nan 0.000 0.435 209 Y N 0.254 120.384 120.300 -0.285 0.000 2.609 209 Y HA 0.458 4.671 4.550 -0.561 0.000 0.342 209 Y C -0.475 175.359 175.900 -0.110 0.000 1.058 209 Y CA -0.984 56.979 58.100 -0.229 0.000 1.055 209 Y CB 2.012 40.222 38.460 -0.417 0.000 1.292 209 Y HN 0.469 nan 8.280 nan 0.000 0.476 210 C N 3.148 122.542 119.300 0.158 0.000 2.340 210 C HA 0.544 4.666 4.460 -0.562 0.000 0.323 210 C C 0.596 175.611 174.990 0.041 0.000 1.260 210 C CA -0.530 58.530 59.018 0.070 0.000 1.464 210 C CB -0.768 27.005 27.740 0.055 0.000 2.156 210 C HN 0.933 nan 8.230 nan 0.000 0.476 211 L N 3.727 124.939 121.223 -0.018 0.000 2.592 211 L HA 0.214 4.216 4.340 -0.562 0.000 0.227 211 L C 0.302 177.087 176.870 -0.141 0.000 1.127 211 L CA 0.322 55.100 54.840 -0.103 0.000 0.884 211 L CB 0.016 41.961 42.059 -0.190 0.000 1.065 211 L HN 0.688 nan 8.230 nan 0.000 0.457 212 C N 0.927 120.167 119.300 -0.100 0.000 2.621 212 C HA 0.256 4.379 4.460 -0.562 0.000 0.272 212 C C -0.658 174.295 174.990 -0.062 0.000 1.119 212 C CA -1.256 57.700 59.018 -0.104 0.000 1.593 212 C CB 0.279 27.945 27.740 -0.122 0.000 1.749 212 C HN 0.176 nan 8.230 nan 0.000 0.420 213 P HA -0.180 nan 4.420 nan 0.000 0.217 213 P C 0.955 178.237 177.300 -0.030 0.000 1.148 213 P CA 1.683 64.763 63.100 -0.032 0.000 0.828 213 P CB 0.348 32.031 31.700 -0.029 0.000 0.783 214 N N -0.450 118.228 118.700 -0.037 0.000 2.467 214 N HA -0.024 4.379 4.740 -0.562 0.000 0.184 214 N C 0.493 175.984 175.510 -0.031 0.000 1.106 214 N CA -0.022 53.010 53.050 -0.031 0.000 0.892 214 N CB -0.249 38.218 38.487 -0.032 0.000 0.969 214 N HN -0.032 nan 8.380 nan 0.000 0.454 215 S N -0.401 115.277 115.700 -0.037 0.000 2.592 215 S HA 0.100 4.232 4.470 -0.562 0.000 0.271 215 S C 1.150 175.771 174.600 0.034 0.000 1.326 215 S CA -0.650 57.531 58.200 -0.031 0.000 1.024 215 S CB 0.511 63.668 63.200 -0.072 0.000 0.921 215 S HN 0.266 nan 8.310 nan 0.000 0.527 216 L N 4.504 125.784 121.223 0.094 0.000 2.265 216 L HA 0.059 4.062 4.340 -0.562 0.000 0.215 216 L C 1.840 178.960 176.870 0.416 0.000 1.117 216 L CA 1.454 56.436 54.840 0.237 0.000 0.782 216 L CB -0.818 41.464 42.059 0.372 0.000 0.914 216 L HN 0.813 nan 8.230 nan 0.000 0.441 217 L N -0.296 121.150 121.223 0.373 0.000 2.275 217 L HA 0.011 4.014 4.340 -0.562 0.000 0.215 217 L C 2.344 179.381 176.870 0.278 0.000 1.119 217 L CA 1.674 56.800 54.840 0.477 0.000 0.790 217 L CB -0.839 41.320 42.059 0.166 0.000 0.919 217 L HN 0.251 nan 8.230 nan 0.000 0.443 218 A N -0.770 122.116 122.820 0.110 0.000 2.172 218 A HA -0.113 3.870 4.320 -0.562 0.000 0.216 218 A C 1.758 179.304 177.584 -0.062 0.000 1.154 218 A CA 1.255 53.308 52.037 0.026 0.000 0.701 218 A CB -0.676 18.322 19.000 -0.004 0.000 0.789 218 A HN 0.610 nan 8.150 nan 0.000 0.465 219 N N -1.524 117.060 118.700 -0.194 0.000 2.398 219 N HA 0.114 4.517 4.740 -0.562 0.000 0.188 219 N C 0.192 175.228 175.510 -0.790 0.000 1.122 219 N CA 0.759 53.489 53.050 -0.534 0.000 0.866 219 N CB 0.056 38.075 38.487 -0.781 0.000 0.970 219 N HN 0.574 nan 8.380 nan 0.000 0.462 220 F N -0.388 119.587 119.950 0.043 0.000 2.577 220 F HA 0.363 4.554 4.527 -0.559 0.000 0.282 220 F C 0.405 176.217 175.800 0.020 0.000 0.957 220 F CA -0.333 57.683 58.000 0.026 0.000 1.168 220 F CB 0.271 39.290 39.000 0.031 0.000 0.958 220 F HN -0.224 nan 8.300 nan 0.000 0.702 221 I N 0.919 121.614 120.570 0.208 0.000 2.437 221 I HA 0.158 3.990 4.170 -0.562 0.000 0.298 221 I C 0.319 176.472 176.117 0.059 0.000 0.984 221 I CA -1.293 60.067 61.300 0.101 0.000 1.214 221 I CB 1.165 39.217 38.000 0.087 0.000 1.365 221 I HN 0.012 nan 8.210 nan 0.000 0.469 222 E N 4.794 125.010 120.200 0.027 0.000 2.415 222 E HA 0.092 4.105 4.350 -0.562 0.000 0.263 222 E C -0.891 175.797 176.600 0.148 0.000 0.995 222 E CA -0.602 55.837 56.400 0.065 0.000 0.915 222 E CB 0.540 30.270 29.700 0.050 0.000 0.951 222 E HN 0.304 nan 8.360 nan 0.000 0.449 223 L N 3.359 124.651 121.223 0.115 0.000 2.483 223 L HA 0.089 4.091 4.340 -0.562 0.000 0.276 223 L C 0.536 177.490 176.870 0.140 0.000 1.213 223 L CA 0.630 55.532 54.840 0.103 0.000 0.843 223 L CB 0.351 42.434 42.059 0.040 0.000 1.107 223 L HN 0.600 nan 8.230 nan 0.000 0.487 224 A N 5.565 128.431 122.820 0.077 0.000 2.511 224 A HA 0.372 4.355 4.320 -0.562 0.000 0.242 224 A C -2.039 175.453 177.584 -0.153 0.000 1.069 224 A CA -0.960 51.002 52.037 -0.125 0.000 0.763 224 A CB -0.765 18.258 19.000 0.037 0.000 1.001 224 A HN 0.598 nan 8.150 nan 0.000 0.498 225 P HA -0.065 nan 4.420 nan 0.000 0.261 225 P C -0.423 176.821 177.300 -0.094 0.000 1.203 225 P CA -0.207 62.811 63.100 -0.136 0.000 0.767 225 P CB 0.233 31.843 31.700 -0.150 0.000 0.785 226 N N 4.374 123.041 118.700 -0.054 0.000 2.396 226 N HA -0.044 4.359 4.740 -0.562 0.000 0.287 226 N C 0.867 176.359 175.510 -0.030 0.000 1.316 226 N CA 0.198 53.226 53.050 -0.038 0.000 0.972 226 N CB -0.005 38.471 38.487 -0.018 0.000 1.341 226 N HN 0.420 nan 8.380 nan 0.000 0.487 227 L N 2.510 123.712 121.223 -0.036 0.000 2.599 227 L HA 0.048 4.051 4.340 -0.562 0.000 0.230 227 L C 1.041 177.911 176.870 0.000 0.000 1.141 227 L CA -0.142 54.685 54.840 -0.020 0.000 0.877 227 L CB -0.610 41.432 42.059 -0.029 0.000 1.009 227 L HN 0.617 nan 8.230 nan 0.000 0.447 228 N N 1.684 120.387 118.700 0.005 0.000 2.696 228 N HA -0.162 4.241 4.740 -0.562 0.000 0.256 228 N C -0.244 175.286 175.510 0.033 0.000 1.031 228 N CA 0.805 53.867 53.050 0.020 0.000 0.730 228 N CB -0.387 38.109 38.487 0.016 0.000 0.894 228 N HN 0.519 nan 8.380 nan 0.000 0.544 229 S N -0.119 115.610 115.700 0.047 0.000 2.689 229 S HA 0.644 4.777 4.470 -0.562 0.000 0.306 229 S C -0.228 174.440 174.600 0.114 0.000 1.104 229 S CA -0.973 57.270 58.200 0.073 0.000 0.973 229 S CB 2.629 65.875 63.200 0.076 0.000 1.121 229 S HN 0.343 nan 8.310 nan 0.000 0.523 230 N N -0.840 117.936 118.700 0.127 0.000 2.362 230 N HA 0.519 4.922 4.740 -0.562 0.000 0.299 230 N C -0.957 174.694 175.510 0.235 0.000 1.170 230 N CA -0.612 52.527 53.050 0.147 0.000 0.825 230 N CB 1.753 40.284 38.487 0.073 0.000 1.299 230 N HN 0.662 nan 8.380 nan 0.000 0.502 231 F N 1.823 121.776 119.950 0.005 0.000 2.421 231 F HA 0.524 4.714 4.527 -0.562 0.000 0.270 231 F C 0.017 175.768 175.800 -0.082 0.000 0.894 231 F CA 0.223 58.219 58.000 -0.007 0.000 1.128 231 F CB 0.255 39.270 39.000 0.026 0.000 1.011 231 F HN 0.452 nan 8.300 nan 0.000 0.788 232 I N 2.440 122.800 120.570 -0.349 0.000 7.253 232 I HA -0.221 3.612 4.170 -0.562 0.000 0.126 232 I C -1.608 174.159 176.117 -0.584 0.000 1.837 232 I CA -0.077 60.976 61.300 -0.412 0.000 2.037 232 I CB -0.985 36.805 38.000 -0.350 0.000 3.621 232 I HN -0.058 nan 8.210 nan 0.000 0.169 233 I N 6.245 126.628 120.570 -0.311 0.000 2.396 233 I HA 0.212 4.045 4.170 -0.562 0.000 0.289 233 I C 0.722 176.758 176.117 -0.135 0.000 1.056 233 I CA 0.510 61.715 61.300 -0.160 0.000 1.365 233 I CB 0.974 38.945 38.000 -0.047 0.000 1.407 233 I HN 0.472 nan 8.210 nan 0.000 0.509 234 Q N 4.419 124.170 119.800 -0.082 0.000 2.293 234 Q HA 0.203 4.206 4.340 -0.562 0.000 0.251 234 Q C -0.277 175.722 176.000 -0.000 0.000 0.930 234 Q CA -0.515 55.274 55.803 -0.023 0.000 0.893 234 Q CB 1.018 29.772 28.738 0.026 0.000 1.215 234 Q HN 0.576 nan 8.270 nan 0.000 0.425 235 E N 2.093 122.269 120.200 -0.039 0.000 2.345 235 E HA 0.198 4.211 4.350 -0.562 0.000 0.259 235 E C -1.255 175.269 176.600 -0.127 0.000 1.117 235 E CA -0.051 56.288 56.400 -0.101 0.000 0.913 235 E CB 0.827 30.485 29.700 -0.069 0.000 1.057 235 E HN 0.354 nan 8.360 nan 0.000 0.432 236 K N 2.422 122.664 120.400 -0.263 0.000 2.397 236 K HA 0.471 4.454 4.320 -0.562 0.000 0.253 236 K C -1.076 175.455 176.600 -0.115 0.000 0.932 236 K CA -0.909 55.171 56.287 -0.344 0.000 0.795 236 K CB 1.504 33.449 32.500 -0.925 0.000 1.159 236 K HN 0.415 nan 8.250 nan 0.000 0.424 237 N N 2.262 120.998 118.700 0.059 0.000 2.249 237 N HA 0.208 4.611 4.740 -0.562 0.000 0.296 237 N C -0.843 174.783 175.510 0.192 0.000 1.051 237 N CA -0.619 52.518 53.050 0.145 0.000 0.815 237 N CB 1.582 40.104 38.487 0.059 0.000 1.487 237 N HN 0.572 nan 8.380 nan 0.000 0.475 238 N N 0.961 119.744 118.700 0.140 0.000 2.707 238 N HA -0.229 4.173 4.740 -0.562 0.000 0.253 238 N C -0.625 174.902 175.510 0.027 0.000 0.998 238 N CA 0.957 54.015 53.050 0.013 0.000 0.751 238 N CB -1.245 37.244 38.487 0.003 0.000 0.920 238 N HN 0.534 nan 8.380 nan 0.000 0.539 239 Y N -1.934 118.333 120.300 -0.055 0.000 2.408 239 Y HA 0.547 4.759 4.550 -0.563 0.000 0.324 239 Y C 0.891 176.761 175.900 -0.051 0.000 1.302 239 Y CA -1.063 57.013 58.100 -0.040 0.000 1.384 239 Y CB 0.020 38.448 38.460 -0.053 0.000 1.367 239 Y HN -0.083 nan 8.280 nan 0.000 0.525 240 T N 2.213 116.786 114.554 0.031 0.000 2.738 240 T HA 0.190 4.203 4.350 -0.562 0.000 0.293 240 T C 0.415 175.056 174.700 -0.098 0.000 0.913 240 T CA -0.484 61.576 62.100 -0.065 0.000 1.103 240 T CB -0.250 68.634 68.868 0.026 0.000 0.880 240 T HN 0.786 nan 8.240 nan 0.000 0.526 241 K N 1.296 121.417 120.400 -0.466 0.000 2.438 241 K HA 0.383 4.365 4.320 -0.562 0.000 0.205 241 K C -0.306 175.536 176.600 -1.263 0.000 1.033 241 K CA -0.538 55.285 56.287 -0.774 0.000 1.089 241 K CB 0.682 32.645 32.500 -0.896 0.000 0.857 241 K HN 0.330 nan 8.250 nan 0.000 0.522 242 D N 0.635 120.649 120.400 -0.643 0.000 2.661 242 D HA 0.274 4.577 4.640 -0.562 0.000 0.228 242 D C -1.172 175.188 176.300 0.101 0.000 1.210 242 D CA -0.799 52.938 54.000 -0.439 0.000 0.826 242 D CB 1.970 42.576 40.800 -0.322 0.000 1.542 242 D HN 0.167 nan 8.370 nan 0.000 0.447 243 I N 1.870 122.592 120.570 0.253 0.000 2.779 243 I HA 0.241 4.073 4.170 -0.562 0.000 0.285 243 I C -0.456 175.674 176.117 0.021 0.000 1.134 243 I CA -0.328 61.091 61.300 0.198 0.000 1.398 243 I CB 0.389 38.483 38.000 0.156 0.000 1.404 243 I HN 0.321 nan 8.210 nan 0.000 0.587 244 L N 7.239 128.422 121.223 -0.066 0.000 2.343 244 L HA 0.467 4.470 4.340 -0.562 0.000 0.275 244 L C -0.560 176.353 176.870 0.072 0.000 1.056 244 L CA -0.698 54.092 54.840 -0.083 0.000 0.804 244 L CB 1.565 43.408 42.059 -0.361 0.000 1.203 244 L HN 0.483 nan 8.230 nan 0.000 0.440 245 I N 2.839 123.479 120.570 0.118 0.000 2.362 245 I HA 0.327 4.160 4.170 -0.562 0.000 0.289 245 I C -2.088 174.088 176.117 0.099 0.000 0.994 245 I CA -1.876 59.513 61.300 0.147 0.000 1.158 245 I CB 1.674 39.770 38.000 0.159 0.000 1.315 245 I HN 0.308 nan 8.210 nan 0.000 0.451 246 P HA 0.047 nan 4.420 nan 0.000 0.271 246 P C -0.254 177.009 177.300 -0.063 0.000 1.233 246 P CA -0.318 62.406 63.100 -0.626 0.000 0.789 246 P CB 0.438 31.459 31.700 -1.131 0.000 0.951 247 S N -0.398 115.249 115.700 -0.090 0.000 2.589 247 S HA 0.033 4.166 4.470 -0.562 0.000 0.265 247 S C 1.468 176.200 174.600 0.220 0.000 1.342 247 S CA 0.303 58.550 58.200 0.078 0.000 1.005 247 S CB 0.113 63.338 63.200 0.042 0.000 0.909 247 S HN 0.520 nan 8.310 nan 0.000 0.555 248 S N 0.980 116.790 115.700 0.183 0.000 2.382 248 S HA -0.173 3.960 4.470 -0.562 0.000 0.228 248 S C 1.608 176.322 174.600 0.190 0.000 1.027 248 S CA 0.963 59.281 58.200 0.195 0.000 0.991 248 S CB -0.792 62.466 63.200 0.097 0.000 0.823 248 S HN 0.855 nan 8.310 nan 0.000 0.469 249 E N 2.638 122.918 120.200 0.132 0.000 2.106 249 E HA -0.038 3.975 4.350 -0.562 0.000 0.192 249 E C 2.285 178.967 176.600 0.136 0.000 0.984 249 E CA 1.181 57.648 56.400 0.111 0.000 0.806 249 E CB -0.950 28.796 29.700 0.077 0.000 0.750 249 E HN 0.671 nan 8.360 nan 0.000 0.458 250 A N 1.043 123.945 122.820 0.137 0.000 1.877 250 A HA -0.163 3.819 4.320 -0.562 0.000 0.216 250 A C 2.079 179.815 177.584 0.253 0.000 1.186 250 A CA 1.219 53.352 52.037 0.160 0.000 0.620 250 A CB -0.965 18.045 19.000 0.017 0.000 0.822 250 A HN 0.221 nan 8.150 nan 0.000 0.443 251 Y N 0.303 120.741 120.300 0.229 0.000 2.224 251 Y HA -0.100 4.112 4.550 -0.563 0.000 0.289 251 Y C 2.754 178.686 175.900 0.053 0.000 1.146 251 Y CA 1.072 59.249 58.100 0.129 0.000 1.182 251 Y CB -0.766 37.770 38.460 0.127 0.000 0.983 251 Y HN 0.339 nan 8.280 nan 0.000 0.524 252 G N -0.218 108.716 108.800 0.223 0.000 2.418 252 G HA2 -0.257 3.366 3.960 -0.562 0.000 0.217 252 G HA3 -0.257 3.366 3.960 -0.562 0.000 0.217 252 G C 1.652 176.613 174.900 0.102 0.000 1.158 252 G CA 0.986 46.163 45.100 0.128 0.000 0.771 252 G HN 0.321 nan 8.290 nan 0.000 0.545 253 K N -0.799 119.678 120.400 0.129 0.000 2.148 253 K HA 0.040 4.023 4.320 -0.562 0.000 0.204 253 K C 1.930 178.624 176.600 0.157 0.000 1.050 253 K CA 0.761 57.132 56.287 0.141 0.000 0.942 253 K CB -0.171 32.431 32.500 0.170 0.000 0.724 253 K HN 0.377 nan 8.250 nan 0.000 0.446 254 F N 1.352 121.236 119.950 -0.110 0.000 2.765 254 F HA -0.056 4.133 4.527 -0.563 0.000 0.302 254 F C 2.026 177.665 175.800 -0.270 0.000 1.111 254 F CA 0.083 57.900 58.000 -0.306 0.000 1.359 254 F CB 0.162 38.679 39.000 -0.805 0.000 1.097 254 F HN -0.009 nan 8.300 nan 0.000 0.577 255 S N 0.800 116.441 115.700 -0.098 0.000 2.392 255 S HA -0.314 3.818 4.470 -0.562 0.000 0.232 255 S C 2.162 176.645 174.600 -0.196 0.000 1.041 255 S CA 1.552 59.690 58.200 -0.104 0.000 1.026 255 S CB -0.625 62.560 63.200 -0.024 0.000 0.845 255 S HN 0.514 nan 8.310 nan 0.000 0.465 256 K N 2.032 122.287 120.400 -0.241 0.000 2.283 256 K HA -0.001 3.982 4.320 -0.562 0.000 0.202 256 K C 0.789 177.191 176.600 -0.331 0.000 1.048 256 K CA 1.352 57.502 56.287 -0.229 0.000 0.948 256 K CB -1.091 31.305 32.500 -0.174 0.000 0.742 256 K HN 0.644 nan 8.250 nan 0.000 0.458 257 N N -0.011 118.318 118.700 -0.618 0.000 2.270 257 N HA 0.118 4.521 4.740 -0.562 0.000 0.198 257 N C -0.343 174.893 175.510 -0.456 0.000 1.117 257 N CA -0.286 52.351 53.050 -0.689 0.000 0.845 257 N CB 0.238 37.841 38.487 -1.474 0.000 0.980 257 N HN 0.099 nan 8.380 nan 0.000 0.486 258 I N 0.000 120.385 120.570 -0.309 0.000 2.984 258 I HA 0.000 3.833 4.170 -0.562 0.000 0.288 258 I CA 0.000 61.218 61.300 -0.136 0.000 1.566 258 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 258 I HN 0.000 nan 8.210 nan 0.000 0.494