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 3fr3_1_B DATA FIRST_RESID 4 DATA SEQUENCE NIVLYYFDAR GKAELIRLIF AYLGIEYTDK RFGVNGDAFV EFKNFKKEKD DATA SEQUENCE TPFEQVPILQ IGDLILAQSQ AIVRYLSKKY NICGESELNE FYADMIFCGV DATA SEQUENCE QDIHYKFNNT AANETTFLNE DLPKWSGYFE KLLKKNHTNN XXXKYYFVGN DATA SEQUENCE NLTYADLAVF NLYDDIETKY PSSLKNFPLL KAHNEFISNL PNIKNYITNR DATA SEQUENCE K 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.522 175.510 0.020 0.000 1.280 4 N CA 0.000 53.057 53.050 0.011 0.000 0.885 4 N CB 0.000 38.490 38.487 0.006 0.000 1.341 5 I N 1.339 121.906 120.570 -0.005 0.000 2.436 5 I HA 0.560 4.727 4.170 -0.006 0.000 0.289 5 I C -0.685 175.432 176.117 -0.001 0.000 1.010 5 I CA -0.962 60.338 61.300 0.000 0.000 1.098 5 I CB 1.985 39.935 38.000 -0.082 0.000 1.266 5 I HN 0.088 nan 8.210 nan 0.000 0.434 6 V N 6.658 126.570 119.914 -0.003 0.000 2.483 6 V HA 0.379 4.495 4.120 -0.006 0.000 0.297 6 V C -0.538 175.469 176.094 -0.145 0.000 1.027 6 V CA -0.677 61.530 62.300 -0.154 0.000 0.855 6 V CB 2.107 33.696 31.823 -0.390 0.000 0.995 6 V HN 0.430 nan 8.190 nan 0.000 0.424 7 L N 6.113 127.297 121.223 -0.065 0.000 2.264 7 L HA 0.596 4.932 4.340 -0.006 0.000 0.289 7 L C -1.179 175.579 176.870 -0.187 0.000 1.044 7 L CA 0.057 54.904 54.840 0.011 0.000 0.807 7 L CB 0.640 42.811 42.059 0.187 0.000 1.192 7 L HN 0.555 nan 8.230 nan 0.000 0.425 8 Y N 5.734 126.021 120.300 -0.021 0.000 2.335 8 Y HA 0.558 5.104 4.550 -0.006 0.000 0.338 8 Y C -0.483 175.275 175.900 -0.236 0.000 0.977 8 Y CA -0.152 57.765 58.100 -0.304 0.000 1.114 8 Y CB 1.328 39.533 38.460 -0.425 0.000 1.182 8 Y HN 0.636 nan 8.280 nan 0.000 0.463 9 Y N 1.196 121.188 120.300 -0.513 0.000 2.853 9 Y HA 0.483 5.029 4.550 -0.007 0.000 0.326 9 Y C -1.260 174.356 175.900 -0.473 0.000 1.384 9 Y CA -1.836 56.066 58.100 -0.330 0.000 1.077 9 Y CB 1.267 39.683 38.460 -0.074 0.000 1.395 9 Y HN 0.430 nan 8.280 nan 0.000 0.451 10 F N 1.178 120.785 119.950 -0.571 0.000 2.368 10 F HA 0.160 4.686 4.527 -0.002 0.000 0.308 10 F C 0.391 176.107 175.800 -0.141 0.000 1.198 10 F CA -0.067 57.758 58.000 -0.292 0.000 1.130 10 F CB 0.320 39.049 39.000 -0.452 0.000 1.300 10 F HN 0.354 nan 8.300 nan 0.000 0.537 11 D N 1.339 121.845 120.400 0.177 0.000 2.470 11 D HA 0.487 5.123 4.640 -0.006 0.000 0.226 11 D C -0.836 175.540 176.300 0.128 0.000 1.196 11 D CA 0.416 54.493 54.000 0.128 0.000 0.979 11 D CB -0.362 40.497 40.800 0.097 0.000 1.059 11 D HN 0.670 nan 8.370 nan 0.000 0.515 12 A N 3.383 126.321 122.820 0.196 0.000 2.569 12 A HA 0.368 4.685 4.320 -0.006 0.000 0.292 12 A C 0.567 178.344 177.584 0.322 0.000 1.032 12 A CA -0.730 51.434 52.037 0.213 0.000 0.669 12 A CB 0.932 20.034 19.000 0.169 0.000 1.290 12 A HN 0.324 nan 8.150 nan 0.000 0.422 13 R N 0.584 121.223 120.500 0.232 0.000 2.056 13 R HA 0.349 4.685 4.340 -0.006 0.000 0.220 13 R C 1.741 178.145 176.300 0.173 0.000 1.187 13 R CA 1.289 57.503 56.100 0.189 0.000 0.932 13 R CB -0.657 29.731 30.300 0.147 0.000 0.821 13 R HN 1.935 nan 8.270 nan 0.000 0.449 14 G N 1.646 110.538 108.800 0.152 0.000 2.614 14 G HA2 -0.355 3.602 3.960 -0.006 0.000 0.303 14 G HA3 -0.355 3.602 3.960 -0.006 0.000 0.303 14 G C 0.337 175.225 174.900 -0.020 0.000 1.270 14 G CA 0.617 45.798 45.100 0.135 0.000 0.988 14 G HN 0.304 nan 8.290 nan 0.000 0.551 15 K N 1.204 121.562 120.400 -0.071 0.000 2.487 15 K HA 0.330 4.646 4.320 -0.006 0.000 0.192 15 K C 2.233 178.576 176.600 -0.429 0.000 1.027 15 K CA 1.089 57.263 56.287 -0.189 0.000 1.054 15 K CB 0.136 32.612 32.500 -0.041 0.000 0.824 15 K HN 0.642 nan 8.250 nan 0.000 0.510 16 A N 0.381 122.792 122.820 -0.682 0.000 2.140 16 A HA -0.001 4.316 4.320 -0.006 0.000 0.209 16 A C 1.955 179.416 177.584 -0.205 0.000 1.181 16 A CA 0.320 52.033 52.037 -0.539 0.000 0.824 16 A CB 0.115 18.676 19.000 -0.731 0.000 0.879 16 A HN 0.085 nan 8.150 nan 0.000 0.480 17 E N 0.081 120.223 120.200 -0.096 0.000 2.077 17 E HA -0.159 4.187 4.350 -0.006 0.000 0.193 17 E C 1.751 178.350 176.600 -0.002 0.000 0.989 17 E CA 1.180 57.595 56.400 0.025 0.000 0.800 17 E CB -0.306 29.453 29.700 0.100 0.000 0.746 17 E HN 0.449 nan 8.360 nan 0.000 0.452 18 L N 0.082 121.300 121.223 -0.009 0.000 2.141 18 L HA -0.014 4.323 4.340 -0.006 0.000 0.209 18 L C 1.987 178.771 176.870 -0.144 0.000 1.094 18 L CA 1.387 56.221 54.840 -0.009 0.000 0.763 18 L CB -0.322 41.780 42.059 0.071 0.000 0.908 18 L HN 0.205 nan 8.230 nan 0.000 0.437 19 I N -0.603 119.839 120.570 -0.212 0.000 2.179 19 I HA -0.306 3.860 4.170 -0.006 0.000 0.242 19 I C 2.594 178.403 176.117 -0.514 0.000 1.088 19 I CA 1.337 62.389 61.300 -0.415 0.000 1.357 19 I CB -0.350 37.426 38.000 -0.373 0.000 1.051 19 I HN 0.243 nan 8.210 nan 0.000 0.409 20 R N 0.613 120.951 120.500 -0.270 0.000 2.091 20 R HA -0.153 4.184 4.340 -0.006 0.000 0.238 20 R C 2.328 178.393 176.300 -0.391 0.000 1.136 20 R CA 1.264 57.260 56.100 -0.174 0.000 0.959 20 R CB -0.587 29.747 30.300 0.056 0.000 0.856 20 R HN 0.351 nan 8.270 nan 0.000 0.437 21 L N 0.591 121.589 121.223 -0.374 0.000 2.012 21 L HA -0.215 4.122 4.340 -0.006 0.000 0.210 21 L C 2.467 179.230 176.870 -0.178 0.000 1.073 21 L CA 1.412 56.064 54.840 -0.313 0.000 0.748 21 L CB -0.456 41.553 42.059 -0.083 0.000 0.891 21 L HN 0.158 nan 8.230 nan 0.000 0.431 22 I N -1.175 119.276 120.570 -0.198 0.000 2.127 22 I HA -0.320 3.847 4.170 -0.006 0.000 0.241 22 I C 2.417 178.470 176.117 -0.105 0.000 1.075 22 I CA 1.324 62.534 61.300 -0.150 0.000 1.334 22 I CB -0.401 37.440 38.000 -0.265 0.000 1.040 22 I HN 0.060 nan 8.210 nan 0.000 0.405 23 F N 1.240 121.068 119.950 -0.204 0.000 2.120 23 F HA -0.288 4.236 4.527 -0.005 0.000 0.300 23 F C 2.623 178.359 175.800 -0.107 0.000 1.095 23 F CA 1.170 59.040 58.000 -0.217 0.000 1.249 23 F CB -1.451 37.300 39.000 -0.415 0.000 0.995 23 F HN 0.055 nan 8.300 nan 0.000 0.480 24 A N -0.672 122.189 122.820 0.067 0.000 1.851 24 A HA -0.286 4.030 4.320 -0.006 0.000 0.216 24 A C 2.162 179.762 177.584 0.027 0.000 1.195 24 A CA 1.737 53.790 52.037 0.027 0.000 0.622 24 A CB -1.689 17.235 19.000 -0.127 0.000 0.831 24 A HN 0.440 nan 8.150 nan 0.000 0.444 25 Y N 0.513 120.766 120.300 -0.078 0.000 2.114 25 Y HA -0.174 4.373 4.550 -0.005 0.000 0.282 25 Y C 1.786 177.656 175.900 -0.050 0.000 1.165 25 Y CA 2.076 60.135 58.100 -0.068 0.000 1.148 25 Y CB -0.282 38.132 38.460 -0.076 0.000 0.972 25 Y HN 0.204 nan 8.280 nan 0.000 0.504 26 L N -0.306 120.814 121.223 -0.173 0.000 2.591 26 L HA 0.179 4.516 4.340 -0.006 0.000 0.228 26 L C 1.496 178.237 176.870 -0.215 0.000 1.133 26 L CA 0.501 55.185 54.840 -0.259 0.000 0.880 26 L CB -0.774 41.159 42.059 -0.209 0.000 1.033 26 L HN 0.448 nan 8.230 nan 0.000 0.450 27 G N 1.785 110.504 108.800 -0.136 0.000 2.338 27 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.296 27 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.296 27 G C -0.014 174.839 174.900 -0.078 0.000 1.040 27 G CA 0.051 45.101 45.100 -0.084 0.000 1.004 27 G HN 0.333 nan 8.290 nan 0.000 0.509 28 I N 0.356 120.890 120.570 -0.061 0.000 2.385 28 I HA 0.615 4.782 4.170 -0.006 0.000 0.294 28 I C 0.756 176.830 176.117 -0.072 0.000 0.988 28 I CA -0.083 61.146 61.300 -0.119 0.000 1.265 28 I CB 1.336 39.210 38.000 -0.210 0.000 1.388 28 I HN 0.377 nan 8.210 nan 0.000 0.480 29 E N 6.637 126.784 120.200 -0.089 0.000 2.249 29 E HA 0.546 4.892 4.350 -0.006 0.000 0.280 29 E C -1.160 175.390 176.600 -0.083 0.000 1.016 29 E CA -0.331 56.025 56.400 -0.074 0.000 0.830 29 E CB 1.434 nan 29.700 nan 0.000 1.081 29 E HN 0.569 nan 8.360 nan 0.000 0.395 30 Y N -2.235 117.893 120.300 -0.287 0.000 2.677 30 Y HA 0.667 5.213 4.550 -0.006 0.000 0.334 30 Y C -0.451 175.329 175.900 -0.200 0.000 1.196 30 Y CA -1.293 56.617 58.100 -0.317 0.000 1.059 30 Y CB 0.754 38.854 38.460 -0.600 0.000 1.315 30 Y HN 0.286 nan 8.280 nan 0.000 0.455 31 T N 2.339 116.762 114.554 -0.219 0.000 2.744 31 T HA 0.182 4.528 4.350 -0.006 0.000 0.291 31 T C -0.988 173.592 174.700 -0.199 0.000 0.957 31 T CA -0.225 61.706 62.100 -0.281 0.000 1.002 31 T CB 0.425 69.181 68.868 -0.187 0.000 0.919 31 T HN 0.594 nan 8.240 nan 0.000 0.468 32 D N 3.067 123.305 120.400 -0.270 0.000 2.563 32 D HA 0.153 4.789 4.640 -0.006 0.000 0.222 32 D C 0.070 176.298 176.300 -0.120 0.000 1.145 32 D CA -0.570 53.392 54.000 -0.063 0.000 1.001 32 D CB 0.201 40.965 40.800 -0.060 0.000 1.049 32 D HN 0.147 nan 8.370 nan 0.000 0.515 33 K N 2.337 122.603 120.400 -0.223 0.000 2.349 33 K HA 0.225 4.541 4.320 -0.006 0.000 0.288 33 K C -0.544 175.866 176.600 -0.316 0.000 1.058 33 K CA -0.188 55.932 56.287 -0.277 0.000 0.953 33 K CB 0.267 32.530 32.500 -0.395 0.000 0.997 33 K HN 0.180 nan 8.250 nan 0.000 0.477 34 R N 4.621 124.978 120.500 -0.238 0.000 2.393 34 R HA 0.344 4.681 4.340 -0.006 0.000 0.315 34 R C -0.527 175.662 176.300 -0.184 0.000 0.952 34 R CA -0.688 55.277 56.100 -0.224 0.000 0.842 34 R CB 0.949 31.226 30.300 -0.038 0.000 1.163 34 R HN 0.439 nan 8.270 nan 0.000 0.450 35 F N 0.964 120.886 119.950 -0.046 0.000 2.450 35 F HA 0.224 4.748 4.527 -0.006 0.000 0.339 35 F C 1.679 177.535 175.800 0.093 0.000 1.146 35 F CA 0.532 58.531 58.000 -0.002 0.000 1.267 35 F CB 0.748 39.681 39.000 -0.112 0.000 1.178 35 F HN 0.817 nan 8.300 nan 0.000 0.585 36 G N 1.665 110.652 108.800 0.312 0.000 2.367 36 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.295 36 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.295 36 G C 0.332 175.296 174.900 0.107 0.000 1.019 36 G CA 0.198 45.406 45.100 0.179 0.000 1.224 36 G HN 0.552 nan 8.290 nan 0.000 0.510 37 V N -0.142 119.823 119.914 0.086 0.000 2.300 37 V HA 0.111 4.228 4.120 -0.006 0.000 0.241 37 V C 1.906 178.017 176.094 0.029 0.000 1.034 37 V CA 2.557 64.885 62.300 0.047 0.000 1.021 37 V CB -0.165 31.678 31.823 0.033 0.000 0.662 37 V HN 0.892 nan 8.190 nan 0.000 0.458 38 N N -2.593 116.125 118.700 0.029 0.000 2.460 38 N HA 0.017 4.754 4.740 -0.006 0.000 0.279 38 N C 0.167 175.707 175.510 0.050 0.000 1.656 38 N CA 0.939 54.016 53.050 0.044 0.000 3.289 38 N CB -0.419 38.106 38.487 0.064 0.000 1.515 38 N HN 0.840 nan 8.380 nan 0.000 1.133 39 G N 1.060 109.892 108.800 0.052 0.000 3.239 39 G HA2 0.278 4.234 3.960 -0.006 0.000 0.666 39 G HA3 0.278 4.234 3.960 -0.006 0.000 0.666 39 G C -1.851 173.036 174.900 -0.021 0.000 1.313 39 G CA -0.098 45.028 45.100 0.043 0.000 1.001 39 G HN 0.566 nan 8.290 nan 0.000 0.573 40 D N 0.739 121.086 120.400 -0.088 0.000 2.497 40 D HA 0.892 5.528 4.640 -0.006 0.000 0.243 40 D C 0.700 176.969 176.300 -0.053 0.000 1.039 40 D CA -0.092 53.868 54.000 -0.067 0.000 1.052 40 D CB 1.813 42.508 40.800 -0.175 0.000 1.344 40 D HN 1.426 nan 8.370 nan 0.000 0.553 41 A N -1.440 121.522 122.820 0.236 0.000 1.660 41 A HA 0.420 4.736 4.320 -0.006 0.000 0.204 41 A C 0.392 178.270 177.584 0.491 0.000 1.880 41 A CA 0.193 52.471 52.037 0.402 0.000 1.437 41 A CB 0.245 19.511 19.000 0.442 0.000 1.444 41 A HN 0.453 nan 8.150 nan 0.000 0.360 42 F N -2.366 117.706 119.950 0.204 0.000 1.816 42 F HA 0.187 4.710 4.527 -0.006 0.000 0.242 42 F C -0.095 175.802 175.800 0.162 0.000 1.274 42 F CA 0.870 58.969 58.000 0.165 0.000 1.218 42 F CB 0.134 39.191 39.000 0.095 0.000 2.085 42 F HN 0.389 nan 8.300 nan 0.000 0.106 43 V N 3.558 123.586 119.914 0.191 0.000 5.008 43 V HA -0.207 3.910 4.120 -0.006 0.000 0.396 43 V C 0.521 176.752 176.094 0.228 0.000 0.688 43 V CA 2.153 64.596 62.300 0.239 0.000 1.527 43 V CB -0.478 31.509 31.823 0.274 0.000 1.817 43 V HN 0.807 nan 8.190 nan 0.000 0.473 44 E N 3.010 123.285 120.200 0.126 0.000 3.781 44 E HA -0.261 4.086 4.350 -0.006 0.000 0.143 44 E C 0.786 177.328 176.600 -0.097 0.000 0.857 44 E CA 1.358 57.821 56.400 0.104 0.000 2.864 44 E CB -1.469 28.352 29.700 0.201 0.000 1.405 44 E HN 0.735 nan 8.360 nan 0.000 0.681 45 F N 2.040 121.724 119.950 -0.444 0.000 2.206 45 F HA 0.042 4.566 4.527 -0.005 0.000 0.298 45 F C 2.483 178.159 175.800 -0.207 0.000 1.090 45 F CA 1.854 59.430 58.000 -0.707 0.000 1.323 45 F CB 0.111 38.769 39.000 -0.571 0.000 1.028 45 F HN -0.063 nan 8.300 nan 0.000 0.492 46 K N 0.444 120.730 120.400 -0.189 0.000 2.155 46 K HA -0.132 4.185 4.320 -0.006 0.000 0.203 46 K C 1.688 178.186 176.600 -0.171 0.000 1.052 46 K CA 1.531 57.683 56.287 -0.226 0.000 0.948 46 K CB -0.200 32.240 32.500 -0.099 0.000 0.728 46 K HN 0.394 nan 8.250 nan 0.000 0.448 47 N N -0.368 118.284 118.700 -0.080 0.000 2.106 47 N HA -0.150 4.586 4.740 -0.006 0.000 0.188 47 N C 1.643 177.134 175.510 -0.032 0.000 1.029 47 N CA 0.935 53.965 53.050 -0.033 0.000 0.848 47 N CB -0.148 38.361 38.487 0.036 0.000 1.007 47 N HN 0.098 nan 8.380 nan 0.000 0.423 48 F N 2.576 122.418 119.950 -0.180 0.000 2.063 48 F HA -0.280 4.244 4.527 -0.006 0.000 0.298 48 F C 2.159 177.813 175.800 -0.244 0.000 1.109 48 F CA 1.582 59.475 58.000 -0.178 0.000 1.212 48 F CB 0.031 38.925 39.000 -0.176 0.000 0.973 48 F HN -0.103 nan 8.300 nan 0.000 0.480 49 K N -0.155 120.002 120.400 -0.404 0.000 2.148 49 K HA -0.152 4.165 4.320 -0.006 0.000 0.204 49 K C 2.057 178.447 176.600 -0.351 0.000 1.050 49 K CA 1.036 57.037 56.287 -0.477 0.000 0.942 49 K CB -0.176 32.051 32.500 -0.456 0.000 0.724 49 K HN 0.237 nan 8.250 nan 0.000 0.446 50 K N 0.783 121.028 120.400 -0.258 0.000 2.155 50 K HA -0.127 4.190 4.320 -0.006 0.000 0.203 50 K C 2.420 178.910 176.600 -0.182 0.000 1.052 50 K CA 1.542 57.720 56.287 -0.182 0.000 0.948 50 K CB 0.145 32.570 32.500 -0.124 0.000 0.728 50 K HN 0.317 nan 8.250 nan 0.000 0.448 51 E N 1.491 121.563 120.200 -0.214 0.000 2.057 51 E HA -0.047 4.299 4.350 -0.006 0.000 0.190 51 E C 0.738 177.178 176.600 -0.267 0.000 0.969 51 E CA 0.815 57.102 56.400 -0.187 0.000 0.812 51 E CB 0.015 nan 29.700 nan 0.000 0.777 51 E HN -0.014 nan 8.360 nan 0.000 0.455 52 K N 1.446 121.556 120.400 -0.483 0.000 2.183 52 K HA 0.261 4.577 4.320 -0.006 0.000 0.274 52 K C -1.192 175.132 176.600 -0.460 0.000 1.009 52 K CA -0.487 55.470 56.287 -0.550 0.000 0.888 52 K CB 1.631 33.511 32.500 -1.032 0.000 1.078 52 K HN 0.194 nan 8.250 nan 0.000 0.459 53 D N 3.141 123.366 120.400 -0.291 0.000 2.508 53 D HA -0.000 4.636 4.640 -0.006 0.000 0.224 53 D C -0.647 175.525 176.300 -0.212 0.000 1.171 53 D CA -0.089 53.778 54.000 -0.222 0.000 1.006 53 D CB -0.208 40.499 40.800 -0.155 0.000 1.073 53 D HN 0.551 nan 8.370 nan 0.000 0.513 54 T N 0.807 115.219 114.554 -0.238 0.000 2.910 54 T HA 0.349 4.696 4.350 -0.006 0.000 0.293 54 T C -1.160 173.423 174.700 -0.194 0.000 1.015 54 T CA -1.151 60.853 62.100 -0.160 0.000 1.094 54 T CB 1.720 70.539 68.868 -0.081 0.000 0.968 54 T HN 0.136 nan 8.240 nan 0.000 0.521 55 P HA 0.169 nan 4.420 nan 0.000 0.230 55 P C 0.370 177.261 177.300 -0.682 0.000 1.168 55 P CA 0.624 63.372 63.100 -0.587 0.000 0.793 55 P CB 0.079 31.229 31.700 -0.917 0.000 0.851 56 F N -0.480 119.498 119.950 0.047 0.000 2.825 56 F HA 0.275 4.800 4.527 -0.004 0.000 0.322 56 F C 0.337 176.189 175.800 0.086 0.000 1.127 56 F CA -0.526 57.512 58.000 0.063 0.000 1.164 56 F CB 0.065 39.113 39.000 0.081 0.000 1.101 56 F HN -0.253 nan 8.300 nan 0.000 0.529 57 E N 1.124 121.427 120.200 0.171 0.000 2.440 57 E HA -0.254 4.093 4.350 -0.006 0.000 0.246 57 E C -0.265 176.542 176.600 0.345 0.000 1.165 57 E CA 0.459 56.946 56.400 0.145 0.000 0.726 57 E CB -1.322 28.414 29.700 0.060 0.000 1.271 57 E HN 0.607 nan 8.360 nan 0.000 0.397 58 Q N -0.570 119.487 119.800 0.428 0.000 2.458 58 Q HA 0.694 5.031 4.340 -0.006 0.000 0.282 58 Q C -0.274 176.055 176.000 0.549 0.000 1.106 58 Q CA -0.849 55.263 55.803 0.513 0.000 0.814 58 Q CB 2.689 31.662 28.738 0.391 0.000 1.425 58 Q HN 0.122 nan 8.270 nan 0.000 0.437 59 V N -2.317 117.904 119.914 0.513 0.000 2.960 59 V HA 0.684 4.800 4.120 -0.006 0.000 0.315 59 V C -2.562 173.835 176.094 0.505 0.000 1.087 59 V CA -2.557 60.036 62.300 0.489 0.000 0.982 59 V CB 1.271 33.344 31.823 0.416 0.000 1.039 59 V HN 0.650 nan 8.190 nan 0.000 0.437 60 P HA 0.301 nan 4.420 nan 0.000 0.268 60 P C -0.990 176.495 177.300 0.308 0.000 1.205 60 P CA 0.130 63.411 63.100 0.302 0.000 0.771 60 P CB 0.684 32.399 31.700 0.026 0.000 0.858 61 I N 3.298 124.084 120.570 0.361 0.000 2.433 61 I HA 0.327 4.493 4.170 -0.006 0.000 0.292 61 I C 0.264 176.608 176.117 0.379 0.000 1.001 61 I CA -0.807 60.733 61.300 0.399 0.000 1.119 61 I CB 1.667 40.013 38.000 0.577 0.000 1.289 61 I HN 0.296 nan 8.210 nan 0.000 0.438 62 L N 6.220 127.606 121.223 0.271 0.000 2.298 62 L HA 0.401 4.738 4.340 -0.006 0.000 0.284 62 L C -0.299 176.714 176.870 0.239 0.000 1.013 62 L CA -0.402 54.580 54.840 0.237 0.000 0.824 62 L CB 1.573 43.739 42.059 0.178 0.000 1.221 62 L HN 0.677 nan 8.230 nan 0.000 0.418 63 Q N 4.704 124.674 119.800 0.283 0.000 2.290 63 Q HA 0.540 4.876 4.340 -0.006 0.000 0.259 63 Q C -1.234 174.863 176.000 0.161 0.000 0.941 63 Q CA -0.443 55.504 55.803 0.239 0.000 0.912 63 Q CB 1.599 30.552 28.738 0.357 0.000 1.244 63 Q HN 0.618 nan 8.270 nan 0.000 0.441 64 I N 4.748 125.394 120.570 0.127 0.000 2.411 64 I HA 0.409 4.576 4.170 -0.006 0.000 0.284 64 I C 0.859 177.028 176.117 0.087 0.000 1.012 64 I CA -0.398 60.967 61.300 0.109 0.000 1.119 64 I CB 1.190 39.271 38.000 0.134 0.000 1.261 64 I HN 1.013 nan 8.210 nan 0.000 0.448 65 G N 4.460 113.305 108.800 0.075 0.000 2.602 65 G HA2 -0.461 3.495 3.960 -0.006 0.000 0.310 65 G HA3 -0.461 3.495 3.960 -0.006 0.000 0.310 65 G C 0.630 175.568 174.900 0.064 0.000 1.183 65 G CA 0.913 46.049 45.100 0.061 0.000 0.979 65 G HN 0.641 nan 8.290 nan 0.000 0.545 66 D N 0.525 120.954 120.400 0.049 0.000 2.354 66 D HA 0.594 5.231 4.640 -0.006 0.000 0.209 66 D C 1.438 177.760 176.300 0.036 0.000 1.015 66 D CA 0.871 54.894 54.000 0.039 0.000 0.867 66 D CB 0.223 nan 40.800 nan 0.000 0.933 66 D HN 0.637 nan 8.370 nan 0.000 0.520 67 L N 1.770 123.017 121.223 0.041 0.000 2.360 67 L HA 0.331 4.668 4.340 -0.006 0.000 0.276 67 L C -0.721 176.169 176.870 0.034 0.000 1.121 67 L CA -0.411 54.441 54.840 0.021 0.000 0.845 67 L CB 1.146 43.213 42.059 0.013 0.000 1.143 67 L HN 0.170 nan 8.230 nan 0.000 0.452 68 I N 6.742 127.318 120.570 0.010 0.000 2.315 68 I HA 0.294 4.461 4.170 -0.006 0.000 0.291 68 I C -0.054 176.063 176.117 -0.001 0.000 1.006 68 I CA -0.385 60.932 61.300 0.028 0.000 1.265 68 I CB 1.258 39.253 38.000 -0.008 0.000 1.387 68 I HN 0.486 nan 8.210 nan 0.000 0.475 69 L N 5.845 127.086 121.223 0.031 0.000 2.313 69 L HA 0.759 5.096 4.340 -0.006 0.000 0.283 69 L C 0.268 177.182 176.870 0.074 0.000 1.013 69 L CA -0.476 54.361 54.840 -0.004 0.000 0.816 69 L CB 1.722 43.743 42.059 -0.063 0.000 1.236 69 L HN 0.688 nan 8.230 nan 0.000 0.419 70 A N 2.738 125.604 122.820 0.076 0.000 2.309 70 A HA 0.786 5.103 4.320 -0.006 0.000 0.317 70 A C -0.916 176.774 177.584 0.176 0.000 1.134 70 A CA -0.407 51.726 52.037 0.161 0.000 0.866 70 A CB 1.311 20.426 19.000 0.193 0.000 1.329 70 A HN 0.674 nan 8.150 nan 0.000 0.477 71 Q N -0.313 119.618 119.800 0.218 0.000 2.284 71 Q HA -0.138 4.198 4.340 -0.006 0.000 0.314 71 Q C 1.026 177.096 176.000 0.117 0.000 1.165 71 Q CA 0.748 56.656 55.803 0.175 0.000 0.746 71 Q CB -1.895 26.952 28.738 0.182 0.000 0.890 71 Q HN 1.545 nan 8.270 nan 0.000 0.318 72 S N 1.269 117.030 115.700 0.102 0.000 2.372 72 S HA -0.323 4.144 4.470 -0.006 0.000 0.227 72 S C 1.388 176.038 174.600 0.083 0.000 1.044 72 S CA 1.923 60.161 58.200 0.063 0.000 1.050 72 S CB -0.019 63.204 63.200 0.039 0.000 0.901 72 S HN 0.667 nan 8.310 nan 0.000 0.447 73 Q N 1.126 121.014 119.800 0.146 0.000 2.123 73 Q HA 0.141 4.478 4.340 -0.006 0.000 0.199 73 Q C 2.672 178.730 176.000 0.097 0.000 0.966 73 Q CA 1.179 57.124 55.803 0.236 0.000 0.845 73 Q CB -0.498 28.445 28.738 0.343 0.000 0.907 73 Q HN 0.788 nan 8.270 nan 0.000 0.439 74 A N 0.985 123.855 122.820 0.083 0.000 1.930 74 A HA -0.152 4.165 4.320 -0.006 0.000 0.217 74 A C 2.030 179.632 177.584 0.031 0.000 1.175 74 A CA 1.019 53.090 52.037 0.056 0.000 0.627 74 A CB -0.521 18.522 19.000 0.071 0.000 0.815 74 A HN 0.273 nan 8.150 nan 0.000 0.443 75 I N -0.764 119.819 120.570 0.022 0.000 2.202 75 I HA -0.201 3.965 4.170 -0.006 0.000 0.242 75 I C 2.379 178.472 176.117 -0.039 0.000 1.091 75 I CA 1.010 62.318 61.300 0.013 0.000 1.368 75 I CB -0.405 37.597 38.000 0.003 0.000 1.058 75 I HN 0.144 nan 8.210 nan 0.000 0.410 76 V N 0.903 120.733 119.914 -0.140 0.000 2.255 76 V HA -0.330 3.787 4.120 -0.006 0.000 0.247 76 V C 2.636 178.455 176.094 -0.459 0.000 1.051 76 V CA 2.018 64.127 62.300 -0.319 0.000 1.018 76 V CB -0.716 30.864 31.823 -0.405 0.000 0.641 76 V HN 0.362 nan 8.190 nan 0.000 0.445 77 R N -1.382 118.864 120.500 -0.423 0.000 2.096 77 R HA -0.242 4.095 4.340 -0.006 0.000 0.240 77 R C 2.313 178.496 176.300 -0.196 0.000 1.139 77 R CA 2.379 58.231 56.100 -0.413 0.000 0.952 77 R CB -0.611 29.564 30.300 -0.208 0.000 0.854 77 R HN 0.696 nan 8.270 nan 0.000 0.436 78 Y N 1.005 121.197 120.300 -0.180 0.000 2.145 78 Y HA -0.237 4.309 4.550 -0.006 0.000 0.286 78 Y C 1.930 177.774 175.900 -0.095 0.000 1.145 78 Y CA 1.291 59.327 58.100 -0.106 0.000 1.148 78 Y CB -0.149 38.277 38.460 -0.057 0.000 0.981 78 Y HN -0.070 nan 8.280 nan 0.000 0.507 79 L N -0.021 121.155 121.223 -0.078 0.000 2.042 79 L HA -0.219 4.118 4.340 -0.006 0.000 0.210 79 L C 2.528 179.358 176.870 -0.067 0.000 1.076 79 L CA 2.018 56.823 54.840 -0.057 0.000 0.749 79 L CB -1.542 40.492 42.059 -0.042 0.000 0.893 79 L HN 0.250 nan 8.230 nan 0.000 0.432 80 S N -0.538 115.053 115.700 -0.182 0.000 2.402 80 S HA -0.172 4.294 4.470 -0.006 0.000 0.229 80 S C 2.280 176.824 174.600 -0.093 0.000 1.021 80 S CA 1.449 59.570 58.200 -0.132 0.000 0.974 80 S CB -0.290 62.714 63.200 -0.327 0.000 0.800 80 S HN 0.598 nan 8.310 nan 0.000 0.484 81 K N 2.045 122.341 120.400 -0.175 0.000 2.031 81 K HA 0.096 4.412 4.320 -0.006 0.000 0.205 81 K C 1.862 178.326 176.600 -0.228 0.000 1.049 81 K CA 1.595 57.790 56.287 -0.153 0.000 0.939 81 K CB -0.816 31.601 32.500 -0.139 0.000 0.717 81 K HN 0.397 nan 8.250 nan 0.000 0.438 82 K N -1.102 119.054 120.400 -0.407 0.000 2.103 82 K HA -0.126 4.190 4.320 -0.006 0.000 0.207 82 K C 0.886 177.094 176.600 -0.653 0.000 1.048 82 K CA 1.813 57.732 56.287 -0.613 0.000 0.930 82 K CB -0.178 31.770 32.500 -0.920 0.000 0.716 82 K HN 0.603 nan 8.250 nan 0.000 0.444 83 Y N 0.785 121.030 120.300 -0.092 0.000 2.658 83 Y HA 0.213 4.760 4.550 -0.006 0.000 0.276 83 Y C -0.282 175.623 175.900 0.010 0.000 1.167 83 Y CA -0.681 57.403 58.100 -0.027 0.000 1.230 83 Y CB 0.427 38.887 38.460 -0.001 0.000 1.144 83 Y HN 0.107 nan 8.280 nan 0.000 0.529 84 N N 1.198 119.936 118.700 0.062 0.000 2.756 84 N HA -0.203 4.533 4.740 -0.006 0.000 0.248 84 N C -0.241 175.334 175.510 0.109 0.000 1.062 84 N CA 1.352 54.442 53.050 0.067 0.000 0.696 84 N CB -1.864 36.660 38.487 0.061 0.000 0.946 84 N HN 0.724 nan 8.380 nan 0.000 0.548 85 I N -3.455 117.190 120.570 0.125 0.000 3.326 85 I HA 0.360 4.526 4.170 -0.006 0.000 0.336 85 I C 1.106 177.340 176.117 0.196 0.000 1.543 85 I CA -0.737 60.647 61.300 0.141 0.000 1.013 85 I CB 0.146 38.236 38.000 0.150 0.000 1.468 85 I HN 0.182 nan 8.210 nan 0.000 0.515 86 C N -1.003 118.394 119.300 0.161 0.000 3.385 86 C HA 0.842 5.298 4.460 -0.006 0.000 0.288 86 C C 0.974 176.048 174.990 0.140 0.000 1.429 86 C CA -0.121 59.034 59.018 0.228 0.000 1.778 86 C CB -0.851 26.993 27.740 0.173 0.000 2.503 86 C HN 0.983 nan 8.230 nan 0.000 0.646 87 G N 1.048 109.900 108.800 0.087 0.000 2.650 87 G HA2 -0.007 3.950 3.960 -0.006 0.000 0.686 87 G HA3 -0.007 3.950 3.960 -0.006 0.000 0.686 87 G C -0.476 174.456 174.900 0.053 0.000 1.205 87 G CA -0.210 44.931 45.100 0.068 0.000 0.781 87 G HN 0.500 nan 8.290 nan 0.000 0.648 88 E N -0.415 119.809 120.200 0.040 0.000 2.624 88 E HA 0.375 4.722 4.350 -0.006 0.000 0.210 88 E C 0.682 177.301 176.600 0.032 0.000 0.997 88 E CA 0.405 56.822 56.400 0.028 0.000 0.999 88 E CB 0.786 30.493 29.700 0.012 0.000 1.040 88 E HN 0.903 nan 8.360 nan 0.000 0.469 89 S N -1.183 114.545 115.700 0.047 0.000 2.588 89 S HA 0.281 4.748 4.470 -0.006 0.000 0.275 89 S C 0.631 175.261 174.600 0.051 0.000 1.130 89 S CA -0.821 57.407 58.200 0.046 0.000 0.855 89 S CB 2.032 65.264 63.200 0.053 0.000 1.116 89 S HN 0.001 nan 8.310 nan 0.000 0.472 90 E N -0.102 120.119 120.200 0.036 0.000 2.070 90 E HA -0.153 4.194 4.350 -0.006 0.000 0.197 90 E C 1.593 178.213 176.600 0.033 0.000 1.004 90 E CA 1.298 57.717 56.400 0.032 0.000 0.805 90 E CB -0.225 29.480 29.700 0.008 0.000 0.744 90 E HN 0.490 nan 8.360 nan 0.000 0.451 91 L N 1.590 122.818 121.223 0.009 0.000 2.046 91 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 91 L C 1.500 178.372 176.870 0.004 0.000 1.077 91 L CA 1.784 56.589 54.840 -0.058 0.000 0.747 91 L CB -0.754 41.295 42.059 -0.017 0.000 0.896 91 L HN 0.113 nan 8.230 nan 0.000 0.432 92 N N -0.999 117.782 118.700 0.136 0.000 2.244 92 N HA -0.213 4.524 4.740 -0.006 0.000 0.183 92 N C 1.670 177.273 175.510 0.155 0.000 1.016 92 N CA 0.941 54.121 53.050 0.216 0.000 0.866 92 N CB 0.011 38.599 38.487 0.169 0.000 0.980 92 N HN 0.475 nan 8.380 nan 0.000 0.430 93 E N 0.841 121.112 120.200 0.118 0.000 2.077 93 E HA -0.231 4.115 4.350 -0.006 0.000 0.193 93 E C 1.757 178.428 176.600 0.119 0.000 0.989 93 E CA 0.896 57.368 56.400 0.121 0.000 0.800 93 E CB -0.099 29.666 29.700 0.109 0.000 0.746 93 E HN 0.343 nan 8.360 nan 0.000 0.452 94 F N 0.347 120.279 119.950 -0.031 0.000 2.102 94 F HA -0.234 4.290 4.527 -0.006 0.000 0.298 94 F C 1.744 177.532 175.800 -0.020 0.000 1.105 94 F CA 1.511 59.469 58.000 -0.071 0.000 1.239 94 F CB -0.474 38.399 39.000 -0.211 0.000 0.991 94 F HN 0.053 nan 8.300 nan 0.000 0.474 95 Y N 0.730 121.021 120.300 -0.015 0.000 2.224 95 Y HA -0.110 4.436 4.550 -0.006 0.000 0.289 95 Y C 2.691 178.493 175.900 -0.163 0.000 1.146 95 Y CA 0.897 58.927 58.100 -0.118 0.000 1.182 95 Y CB -1.570 36.947 38.460 0.096 0.000 0.983 95 Y HN 0.200 nan 8.280 nan 0.000 0.524 96 A N -0.071 122.769 122.820 0.033 0.000 1.908 96 A HA -0.258 4.058 4.320 -0.006 0.000 0.218 96 A C 2.132 179.603 177.584 -0.189 0.000 1.181 96 A CA 2.159 54.110 52.037 -0.142 0.000 0.627 96 A CB -0.857 18.028 19.000 -0.192 0.000 0.818 96 A HN 0.436 nan 8.150 nan 0.000 0.445 97 D N -0.682 119.676 120.400 -0.071 0.000 2.077 97 D HA -0.182 4.454 4.640 -0.006 0.000 0.196 97 D C 2.021 178.302 176.300 -0.031 0.000 0.986 97 D CA 1.712 55.754 54.000 0.069 0.000 0.829 97 D CB -0.404 40.419 40.800 0.037 0.000 0.983 97 D HN 0.411 nan 8.370 nan 0.000 0.453 98 M N -0.017 119.376 119.600 -0.345 0.000 2.089 98 M HA -0.228 4.249 4.480 -0.006 0.000 0.257 98 M C 2.163 178.438 176.300 -0.041 0.000 1.071 98 M CA 1.593 56.713 55.300 -0.300 0.000 1.096 98 M CB -0.180 32.101 32.600 -0.531 0.000 1.330 98 M HN 0.069 nan 8.290 nan 0.000 0.403 99 I N -0.557 120.009 120.570 -0.007 0.000 2.202 99 I HA -0.273 3.894 4.170 -0.006 0.000 0.242 99 I C 2.261 178.461 176.117 0.138 0.000 1.091 99 I CA 1.132 62.475 61.300 0.073 0.000 1.368 99 I CB -0.514 37.473 38.000 -0.023 0.000 1.058 99 I HN 0.323 nan 8.210 nan 0.000 0.410 100 F N 1.187 121.095 119.950 -0.069 0.000 2.216 100 F HA -0.263 4.262 4.527 -0.003 0.000 0.300 100 F C 2.473 178.318 175.800 0.076 0.000 1.085 100 F CA 1.167 59.170 58.000 0.005 0.000 1.326 100 F CB -0.537 38.517 39.000 0.091 0.000 1.027 100 F HN 0.110 nan 8.300 nan 0.000 0.497 101 C N 0.236 119.546 119.300 0.017 0.000 2.440 101 C HA -0.015 4.442 4.460 -0.006 0.000 0.278 101 C C 3.120 178.104 174.990 -0.009 0.000 1.295 101 C CA 1.118 60.093 59.018 -0.072 0.000 1.738 101 C CB -1.816 25.932 27.740 0.013 0.000 1.987 101 C HN 0.675 nan 8.230 nan 0.000 0.492 102 G N 0.580 109.461 108.800 0.134 0.000 2.446 102 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.217 102 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.217 102 G C 1.688 176.790 174.900 0.337 0.000 1.168 102 G CA 1.369 46.678 45.100 0.349 0.000 0.771 102 G HN 0.367 nan 8.290 nan 0.000 0.551 103 V N 0.881 120.973 119.914 0.298 0.000 2.278 103 V HA -0.272 3.845 4.120 -0.006 0.000 0.251 103 V C 3.037 179.096 176.094 -0.058 0.000 1.062 103 V CA 2.192 64.537 62.300 0.075 0.000 1.038 103 V CB -0.501 31.290 31.823 -0.052 0.000 0.646 103 V HN 0.343 nan 8.190 nan 0.000 0.447 104 Q N -0.547 119.148 119.800 -0.176 0.000 2.170 104 Q HA -0.180 4.157 4.340 -0.006 0.000 0.203 104 Q C 1.953 177.894 176.000 -0.099 0.000 0.976 104 Q CA 1.484 57.188 55.803 -0.164 0.000 0.858 104 Q CB -0.628 27.944 28.738 -0.277 0.000 0.907 104 Q HN 0.657 nan 8.270 nan 0.000 0.433 105 D N 0.589 120.882 120.400 -0.177 0.000 2.077 105 D HA -0.129 4.508 4.640 -0.006 0.000 0.193 105 D C 1.987 178.014 176.300 -0.455 0.000 0.989 105 D CA 1.215 55.022 54.000 -0.323 0.000 0.831 105 D CB -0.226 40.329 40.800 -0.408 0.000 0.979 105 D HN 0.315 nan 8.370 nan 0.000 0.449 106 I N -0.279 119.853 120.570 -0.731 0.000 2.546 106 I HA -0.126 4.040 4.170 -0.006 0.000 0.255 106 I C 2.166 178.251 176.117 -0.054 0.000 1.163 106 I CA 0.963 61.964 61.300 -0.497 0.000 1.457 106 I CB -0.875 36.871 38.000 -0.423 0.000 1.092 106 I HN 0.019 nan 8.210 nan 0.000 0.434 107 H N 0.402 119.406 119.070 -0.109 0.000 2.353 107 H HA -0.222 4.330 4.556 -0.007 0.000 0.300 107 H C 2.128 177.487 175.328 0.052 0.000 1.090 107 H CA 1.808 57.853 56.048 -0.005 0.000 1.327 107 H CB -0.405 29.330 29.762 -0.044 0.000 1.383 107 H HN 0.472 nan 8.280 nan 0.000 0.508 108 Y N 1.638 121.959 120.300 0.035 0.000 2.128 108 Y HA -0.215 4.329 4.550 -0.011 0.000 0.284 108 Y C 2.470 178.332 175.900 -0.062 0.000 1.154 108 Y CA 1.975 60.048 58.100 -0.045 0.000 1.149 108 Y CB -0.005 38.408 38.460 -0.078 0.000 0.976 108 Y HN 0.070 nan 8.280 nan 0.000 0.505 109 K N -0.833 119.650 120.400 0.139 0.000 2.057 109 K HA -0.212 4.105 4.320 -0.006 0.000 0.207 109 K C 1.976 178.420 176.600 -0.259 0.000 1.049 109 K CA 1.717 58.031 56.287 0.046 0.000 0.931 109 K CB -0.571 32.050 32.500 0.202 0.000 0.714 109 K HN 0.365 nan 8.250 nan 0.000 0.440 110 F N 2.640 122.381 119.950 -0.349 0.000 2.134 110 F HA -0.146 4.382 4.527 0.002 0.000 0.299 110 F C 1.526 177.069 175.800 -0.428 0.000 1.097 110 F CA 1.380 58.995 58.000 -0.642 0.000 1.264 110 F CB -0.203 38.686 39.000 -0.186 0.000 1.001 110 F HN -0.007 nan 8.300 nan 0.000 0.479 111 N N 0.496 118.901 118.700 -0.492 0.000 2.459 111 N HA -0.089 4.648 4.740 -0.006 0.000 0.181 111 N C 0.310 175.491 175.510 -0.548 0.000 1.046 111 N CA 0.949 53.667 53.050 -0.553 0.000 0.904 111 N CB -0.399 37.878 38.487 -0.350 0.000 0.964 111 N HN 0.511 nan 8.380 nan 0.000 0.444 112 N N -1.070 117.306 118.700 -0.540 0.000 2.299 112 N HA 0.029 4.765 4.740 -0.006 0.000 0.246 112 N C -0.025 175.292 175.510 -0.322 0.000 1.254 112 N CA 0.108 52.896 53.050 -0.437 0.000 0.879 112 N CB 1.107 39.274 38.487 -0.534 0.000 1.214 112 N HN -0.077 nan 8.380 nan 0.000 0.510 113 T N 0.258 114.573 114.554 -0.399 0.000 3.214 113 T HA 0.301 4.647 4.350 -0.006 0.000 0.264 113 T C 0.470 175.047 174.700 -0.204 0.000 1.012 113 T CA -0.316 61.602 62.100 -0.303 0.000 0.901 113 T CB -0.236 68.307 68.868 -0.541 0.000 1.070 113 T HN 0.241 nan 8.240 nan 0.000 0.561 114 A N 1.330 124.029 122.820 -0.202 0.000 2.511 114 A HA 0.669 4.985 4.320 -0.006 0.000 0.242 114 A C 0.489 178.034 177.584 -0.066 0.000 1.069 114 A CA 0.037 51.986 52.037 -0.146 0.000 0.763 114 A CB -0.069 18.838 19.000 -0.155 0.000 1.001 114 A HN 0.707 nan 8.150 nan 0.000 0.498 115 A N 3.087 125.892 122.820 -0.026 0.000 2.549 115 A HA 0.620 4.936 4.320 -0.006 0.000 0.297 115 A C 0.267 177.899 177.584 0.080 0.000 1.061 115 A CA -0.286 51.748 52.037 -0.005 0.000 0.690 115 A CB 0.561 19.535 19.000 -0.042 0.000 1.287 115 A HN 2.152 nan 8.150 nan 0.000 0.402 116 N N 0.621 119.446 118.700 0.208 0.000 2.700 116 N HA -0.233 4.504 4.740 -0.006 0.000 0.265 116 N C -0.072 175.512 175.510 0.123 0.000 0.975 116 N CA 1.460 54.657 53.050 0.245 0.000 0.800 116 N CB -0.943 37.707 38.487 0.272 0.000 0.908 116 N HN 1.025 nan 8.380 nan 0.000 0.551 117 E N -0.382 119.885 120.200 0.113 0.000 2.344 117 E HA 0.170 4.516 4.350 -0.006 0.000 0.270 117 E C 0.596 177.261 176.600 0.108 0.000 1.021 117 E CA -0.075 56.383 56.400 0.095 0.000 0.887 117 E CB 0.720 30.470 29.700 0.083 0.000 0.997 117 E HN 0.245 nan 8.360 nan 0.000 0.429 118 T N 3.077 117.672 114.554 0.069 0.000 2.821 118 T HA -0.126 4.221 4.350 -0.006 0.000 0.267 118 T C 1.445 176.172 174.700 0.045 0.000 1.046 118 T CA 1.712 63.837 62.100 0.042 0.000 1.139 118 T CB -0.137 68.750 68.868 0.032 0.000 0.871 118 T HN 0.569 nan 8.240 nan 0.000 0.454 119 T N 1.663 116.261 114.554 0.073 0.000 2.777 119 T HA -0.018 4.329 4.350 -0.006 0.000 0.266 119 T C 1.519 176.276 174.700 0.096 0.000 1.040 119 T CA 0.903 63.048 62.100 0.076 0.000 1.141 119 T CB -0.517 68.404 68.868 0.088 0.000 0.868 119 T HN 0.384 nan 8.240 nan 0.000 0.444 120 F N 1.902 121.858 119.950 0.009 0.000 2.065 120 F HA -0.134 4.391 4.527 -0.003 0.000 0.298 120 F C 1.951 177.737 175.800 -0.023 0.000 1.112 120 F CA 1.415 59.421 58.000 0.010 0.000 1.212 120 F CB -0.281 38.728 39.000 0.015 0.000 0.975 120 F HN 0.038 nan 8.300 nan 0.000 0.476 121 L N -0.131 121.021 121.223 -0.119 0.000 2.141 121 L HA -0.180 4.157 4.340 -0.006 0.000 0.209 121 L C 1.474 178.245 176.870 -0.166 0.000 1.094 121 L CA 1.170 55.864 54.840 -0.242 0.000 0.763 121 L CB -0.905 41.035 42.059 -0.198 0.000 0.908 121 L HN 0.255 nan 8.230 nan 0.000 0.437 122 N N -0.760 117.886 118.700 -0.089 0.000 2.325 122 N HA -0.056 4.680 4.740 -0.006 0.000 0.182 122 N C 1.517 177.001 175.510 -0.044 0.000 1.088 122 N CA 0.465 53.484 53.050 -0.052 0.000 0.879 122 N CB 0.641 39.115 38.487 -0.022 0.000 0.983 122 N HN 0.363 nan 8.380 nan 0.000 0.471 123 E N 0.541 120.710 120.200 -0.051 0.000 2.870 123 E HA 0.094 4.441 4.350 -0.006 0.000 0.185 123 E C 0.889 177.477 176.600 -0.021 0.000 1.084 123 E CA 0.425 56.815 56.400 -0.017 0.000 1.246 123 E CB -0.168 29.547 29.700 0.024 0.000 1.382 123 E HN -0.154 nan 8.360 nan 0.000 0.492 124 D N 1.230 121.620 120.400 -0.016 0.000 2.084 124 D HA -0.147 4.489 4.640 -0.006 0.000 0.194 124 D C 2.023 178.305 176.300 -0.031 0.000 0.990 124 D CA 0.998 55.042 54.000 0.073 0.000 0.826 124 D CB -0.156 40.721 40.800 0.129 0.000 0.971 124 D HN 0.175 nan 8.370 nan 0.000 0.453 125 L N 1.028 121.987 121.223 -0.441 0.000 2.005 125 L HA -0.096 4.240 4.340 -0.006 0.000 0.207 125 L C -0.703 176.088 176.870 -0.132 0.000 1.072 125 L CA 1.452 56.032 54.840 -0.433 0.000 0.744 125 L CB -1.520 40.073 42.059 -0.776 0.000 0.895 125 L HN -0.002 nan 8.230 nan 0.000 0.433 126 P HA -0.243 nan 4.420 nan 0.000 0.217 126 P C 1.296 178.569 177.300 -0.045 0.000 1.151 126 P CA 1.723 64.873 63.100 0.083 0.000 0.849 126 P CB -0.065 31.681 31.700 0.077 0.000 0.787 127 K N -1.050 119.255 120.400 -0.160 0.000 2.007 127 K HA -0.133 4.184 4.320 -0.006 0.000 0.206 127 K C 2.102 178.116 176.600 -0.977 0.000 1.047 127 K CA 1.407 57.417 56.287 -0.461 0.000 0.937 127 K CB -0.628 31.683 32.500 -0.315 0.000 0.718 127 K HN -0.005 nan 8.250 nan 0.000 0.438 128 W N 1.089 122.036 121.300 -0.588 0.000 2.388 128 W HA -0.062 4.596 4.660 -0.004 0.000 0.294 128 W C 2.413 178.787 176.519 -0.242 0.000 1.212 128 W CA 1.182 58.282 57.345 -0.408 0.000 1.271 128 W CB -0.314 29.150 29.460 0.007 0.000 1.126 128 W HN 0.073 nan 8.180 nan 0.000 0.535 129 S N -0.073 115.588 115.700 -0.066 0.000 2.368 129 S HA -0.145 4.322 4.470 -0.006 0.000 0.225 129 S C 2.128 176.375 174.600 -0.588 0.000 1.030 129 S CA 1.449 59.392 58.200 -0.429 0.000 0.999 129 S CB -1.106 61.345 63.200 -1.249 0.000 0.844 129 S HN 0.436 nan 8.310 nan 0.000 0.459 130 G N 0.769 109.308 108.800 -0.436 0.000 2.440 130 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.218 130 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.218 130 G C 1.101 175.943 174.900 -0.097 0.000 1.154 130 G CA 0.914 45.940 45.100 -0.123 0.000 0.767 130 G HN 0.466 nan 8.290 nan 0.000 0.552 131 Y N 0.504 120.664 120.300 -0.233 0.000 2.081 131 Y HA -0.087 4.459 4.550 -0.007 0.000 0.280 131 Y C 2.577 178.342 175.900 -0.224 0.000 1.163 131 Y CA 0.755 58.642 58.100 -0.355 0.000 1.135 131 Y CB -1.292 36.746 38.460 -0.703 0.000 0.970 131 Y HN 0.257 nan 8.280 nan 0.000 0.498 132 F N -0.265 119.808 119.950 0.205 0.000 2.206 132 F HA -0.109 4.413 4.527 -0.008 0.000 0.298 132 F C 2.416 178.332 175.800 0.194 0.000 1.090 132 F CA 1.193 59.363 58.000 0.284 0.000 1.323 132 F CB -0.449 38.728 39.000 0.296 0.000 1.028 132 F HN -0.002 nan 8.300 nan 0.000 0.492 133 E N 1.186 121.514 120.200 0.213 0.000 2.070 133 E HA -0.253 4.093 4.350 -0.006 0.000 0.197 133 E C 2.011 178.670 176.600 0.097 0.000 1.004 133 E CA 1.578 58.054 56.400 0.126 0.000 0.805 133 E CB -0.104 29.714 29.700 0.197 0.000 0.744 133 E HN 0.106 nan 8.360 nan 0.000 0.451 134 K N -0.378 120.083 120.400 0.101 0.000 2.057 134 K HA -0.017 4.300 4.320 -0.006 0.000 0.206 134 K C 2.087 178.723 176.600 0.061 0.000 1.050 134 K CA 1.128 57.455 56.287 0.068 0.000 0.935 134 K CB -0.231 32.306 32.500 0.063 0.000 0.715 134 K HN 0.157 nan 8.250 nan 0.000 0.439 135 L N 0.129 121.423 121.223 0.117 0.000 2.046 135 L HA -0.180 4.156 4.340 -0.006 0.000 0.208 135 L C 2.222 179.130 176.870 0.063 0.000 1.077 135 L CA 1.073 55.999 54.840 0.143 0.000 0.747 135 L CB -0.330 41.929 42.059 0.334 0.000 0.896 135 L HN 0.199 nan 8.230 nan 0.000 0.432 136 L N -0.231 120.962 121.223 -0.049 0.000 2.017 136 L HA -0.270 4.067 4.340 -0.006 0.000 0.208 136 L C 2.701 179.528 176.870 -0.073 0.000 1.073 136 L CA 1.447 56.129 54.840 -0.263 0.000 0.745 136 L CB -0.376 41.444 42.059 -0.399 0.000 0.894 136 L HN 0.243 nan 8.230 nan 0.000 0.432 137 K N 0.387 120.776 120.400 -0.019 0.000 2.063 137 K HA -0.232 4.085 4.320 -0.006 0.000 0.208 137 K C 2.094 178.695 176.600 0.001 0.000 1.048 137 K CA 1.532 57.819 56.287 -0.000 0.000 0.928 137 K CB 0.027 32.532 32.500 0.007 0.000 0.713 137 K HN 0.131 nan 8.250 nan 0.000 0.442 138 K N -0.060 120.342 120.400 0.003 0.000 2.209 138 K HA -0.135 4.181 4.320 -0.006 0.000 0.204 138 K C 1.387 178.011 176.600 0.039 0.000 1.048 138 K CA 1.315 57.605 56.287 0.005 0.000 0.940 138 K CB -0.088 32.401 32.500 -0.019 0.000 0.729 138 K HN 0.142 nan 8.250 nan 0.000 0.451 139 N N 0.153 118.879 118.700 0.044 0.000 2.268 139 N HA -0.020 4.716 4.740 -0.006 0.000 0.204 139 N C -1.220 174.404 175.510 0.191 0.000 1.124 139 N CA 0.124 53.223 53.050 0.081 0.000 0.838 139 N CB 0.129 38.640 38.487 0.040 0.000 0.994 139 N HN 0.194 nan 8.380 nan 0.000 0.489 140 H N -3.250 115.797 119.070 -0.039 0.000 4.365 140 H HA -0.140 4.412 4.556 -0.006 0.000 0.530 140 H C -0.409 174.883 175.328 -0.060 0.000 1.566 140 H CA 0.279 56.295 56.048 -0.053 0.000 1.803 140 H CB -0.695 29.024 29.762 -0.072 0.000 3.065 140 H HN 0.258 nan 8.280 nan 0.000 0.516 141 T N 1.128 115.685 114.554 0.004 0.000 3.826 141 T HA 0.414 4.760 4.350 -0.006 0.000 0.239 141 T C 0.844 175.371 174.700 -0.289 0.000 1.007 141 T CA 1.277 63.379 62.100 0.003 0.000 1.171 141 T CB -1.409 nan 68.868 nan 0.000 1.153 141 T HN 1.301 nan 8.240 nan 0.000 0.854 142 N N 1.763 120.181 118.700 -0.471 0.000 3.886 142 N HA -0.001 4.736 4.740 -0.006 0.000 0.294 142 N C -0.224 175.115 175.510 -0.286 0.000 2.109 142 N CA 0.746 53.379 53.050 -0.695 0.000 2.630 142 N CB -1.860 nan 38.487 nan 0.000 0.502 142 N HN 1.571 nan 8.380 nan 0.000 0.624 148 Y N 0.508 119.739 120.300 -1.782 0.000 2.315 148 Y HA 0.657 5.204 4.550 -0.005 0.000 0.324 148 Y C -1.380 174.180 175.900 -0.566 0.000 1.062 148 Y CA -0.733 56.894 58.100 -0.788 0.000 1.159 148 Y CB 1.869 40.114 38.460 -0.359 0.000 1.145 148 Y HN 0.585 nan 8.280 nan 0.000 0.442 149 Y N 2.406 122.751 120.300 0.075 0.000 2.425 149 Y HA 0.343 4.889 4.550 -0.006 0.000 0.344 149 Y C 0.282 176.225 175.900 0.073 0.000 0.969 149 Y CA -1.560 56.642 58.100 0.170 0.000 1.052 149 Y CB 0.935 39.450 38.460 0.092 0.000 1.215 149 Y HN 0.543 nan 8.280 nan 0.000 0.451 150 F N 0.512 120.643 119.950 0.302 0.000 2.186 150 F HA -0.001 4.523 4.527 -0.005 0.000 0.299 150 F C 0.523 176.394 175.800 0.118 0.000 1.090 150 F CA 1.060 59.148 58.000 0.147 0.000 1.307 150 F CB 0.233 39.284 39.000 0.085 0.000 1.019 150 F HN 0.112 nan 8.300 nan 0.000 0.489 151 V N -0.551 119.543 119.914 0.300 0.000 2.531 151 V HA 0.607 4.724 4.120 -0.006 0.000 0.301 151 V C 0.522 176.677 176.094 0.101 0.000 1.034 151 V CA -0.567 61.843 62.300 0.184 0.000 0.865 151 V CB 0.711 32.634 31.823 0.167 0.000 0.995 151 V HN 0.504 nan 8.190 nan 0.000 0.424 152 G N 5.048 113.890 108.800 0.070 0.000 2.611 152 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.301 152 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.301 152 G C 0.295 175.160 174.900 -0.058 0.000 1.233 152 G CA 0.750 45.850 45.100 0.001 0.000 0.993 152 G HN 0.810 nan 8.290 nan 0.000 0.553 153 N N 1.784 120.379 118.700 -0.174 0.000 2.307 153 N HA 0.199 4.935 4.740 -0.006 0.000 0.248 153 N C -0.254 174.857 175.510 -0.665 0.000 1.322 153 N CA 0.107 52.995 53.050 -0.270 0.000 0.861 153 N CB 0.572 38.986 38.487 -0.123 0.000 1.303 153 N HN 0.604 nan 8.380 nan 0.000 0.498 154 N N 0.018 118.221 118.700 -0.829 0.000 2.647 154 N HA 0.386 5.123 4.740 -0.006 0.000 0.266 154 N C -1.136 173.928 175.510 -0.743 0.000 1.373 154 N CA -0.696 51.825 53.050 -0.881 0.000 0.807 154 N CB 1.977 40.296 38.487 -0.280 0.000 1.513 154 N HN -0.025 nan 8.380 nan 0.000 0.505 155 L N 1.179 122.258 121.223 -0.239 0.000 2.455 155 L HA 0.301 4.637 4.340 -0.006 0.000 0.272 155 L C -0.100 176.774 176.870 0.006 0.000 1.174 155 L CA 0.409 55.297 54.840 0.080 0.000 0.869 155 L CB 0.159 42.208 42.059 -0.017 0.000 1.130 155 L HN 0.767 nan 8.230 nan 0.000 0.474 156 T N 0.415 115.002 114.554 0.056 0.000 2.942 156 T HA 0.266 4.612 4.350 -0.006 0.000 0.289 156 T C 0.790 175.479 174.700 -0.017 0.000 1.044 156 T CA -0.071 62.039 62.100 0.017 0.000 1.023 156 T CB 0.892 69.735 68.868 -0.043 0.000 1.123 156 T HN 0.601 nan 8.240 nan 0.000 0.512 157 Y N 0.396 120.651 120.300 -0.075 0.000 2.384 157 Y HA 0.102 4.648 4.550 -0.007 0.000 0.289 157 Y C 2.363 178.211 175.900 -0.087 0.000 1.152 157 Y CA 0.707 58.727 58.100 -0.134 0.000 1.258 157 Y CB -1.170 37.148 38.460 -0.238 0.000 0.979 157 Y HN 0.693 nan 8.280 nan 0.000 0.549 158 A N 1.176 123.627 122.820 -0.616 0.000 1.933 158 A HA -0.197 4.120 4.320 -0.006 0.000 0.218 158 A C 1.928 179.448 177.584 -0.107 0.000 1.175 158 A CA 1.805 53.616 52.037 -0.376 0.000 0.628 158 A CB -0.751 18.031 19.000 -0.364 0.000 0.814 158 A HN 0.582 nan 8.150 nan 0.000 0.444 159 D N 0.120 120.591 120.400 0.120 0.000 2.117 159 D HA -0.121 4.515 4.640 -0.006 0.000 0.197 159 D C 1.884 178.369 176.300 0.309 0.000 0.987 159 D CA 1.203 55.450 54.000 0.412 0.000 0.829 159 D CB -0.229 40.865 40.800 0.490 0.000 0.961 159 D HN 0.479 nan 8.370 nan 0.000 0.460 160 L N 0.578 121.886 121.223 0.141 0.000 2.240 160 L HA -0.001 4.335 4.340 -0.006 0.000 0.211 160 L C 2.569 179.569 176.870 0.217 0.000 1.106 160 L CA 0.481 55.412 54.840 0.153 0.000 0.793 160 L CB -0.259 41.819 42.059 0.032 0.000 0.927 160 L HN -0.059 nan 8.230 nan 0.000 0.446 161 A N 0.035 122.947 122.820 0.152 0.000 1.873 161 A HA -0.124 4.193 4.320 -0.006 0.000 0.215 161 A C 2.306 179.924 177.584 0.056 0.000 1.186 161 A CA 1.610 53.757 52.037 0.183 0.000 0.616 161 A CB -0.734 18.478 19.000 0.353 0.000 0.823 161 A HN 0.152 nan 8.150 nan 0.000 0.442 162 V N -0.953 118.931 119.914 -0.051 0.000 2.343 162 V HA -0.235 3.882 4.120 -0.006 0.000 0.247 162 V C 2.290 178.447 176.094 0.106 0.000 1.051 162 V CA 2.030 64.235 62.300 -0.157 0.000 1.036 162 V CB -1.076 30.509 31.823 -0.397 0.000 0.654 162 V HN 0.635 nan 8.190 nan 0.000 0.451 163 F N 2.133 122.172 119.950 0.148 0.000 2.065 163 F HA -0.289 4.236 4.527 -0.004 0.000 0.298 163 F C 2.354 178.203 175.800 0.082 0.000 1.112 163 F CA 2.431 60.523 58.000 0.153 0.000 1.212 163 F CB -0.460 38.616 39.000 0.126 0.000 0.975 163 F HN 0.232 nan 8.300 nan 0.000 0.476 164 N N 0.693 119.371 118.700 -0.037 0.000 2.036 164 N HA -0.250 4.487 4.740 -0.006 0.000 0.195 164 N C 1.821 177.195 175.510 -0.227 0.000 1.037 164 N CA 1.849 54.830 53.050 -0.115 0.000 0.855 164 N CB -0.663 37.897 38.487 0.121 0.000 1.033 164 N HN 0.415 nan 8.380 nan 0.000 0.423 165 L N -0.063 120.980 121.223 -0.299 0.000 1.951 165 L HA -0.231 4.105 4.340 -0.006 0.000 0.222 165 L C 1.770 178.204 176.870 -0.727 0.000 1.078 165 L CA 1.923 56.325 54.840 -0.730 0.000 0.778 165 L CB -1.347 40.259 42.059 -0.755 0.000 0.893 165 L HN 0.343 nan 8.230 nan 0.000 0.436 166 Y N -0.529 119.521 120.300 -0.417 0.000 2.352 166 Y HA -0.201 4.347 4.550 -0.004 0.000 0.292 166 Y C 2.414 178.109 175.900 -0.342 0.000 1.136 166 Y CA 1.446 59.344 58.100 -0.337 0.000 1.227 166 Y CB -0.433 37.897 38.460 -0.217 0.000 0.991 166 Y HN 0.463 nan 8.280 nan 0.000 0.545 167 D N -0.005 120.183 120.400 -0.353 0.000 2.084 167 D HA -0.221 4.416 4.640 -0.006 0.000 0.194 167 D C 1.945 178.095 176.300 -0.249 0.000 0.990 167 D CA 1.667 55.435 54.000 -0.387 0.000 0.826 167 D CB -0.173 40.182 40.800 -0.742 0.000 0.971 167 D HN 0.133 nan 8.370 nan 0.000 0.453 168 D N -0.428 119.814 120.400 -0.263 0.000 2.116 168 D HA -0.154 4.483 4.640 -0.006 0.000 0.193 168 D C 2.164 178.252 176.300 -0.353 0.000 0.998 168 D CA 0.924 54.819 54.000 -0.175 0.000 0.836 168 D CB -0.269 40.513 40.800 -0.030 0.000 0.951 168 D HN 0.364 nan 8.370 nan 0.000 0.449 169 I N 0.711 120.887 120.570 -0.657 0.000 2.072 169 I HA -0.226 3.941 4.170 -0.006 0.000 0.235 169 I C 2.444 178.425 176.117 -0.225 0.000 1.058 169 I CA 1.018 61.883 61.300 -0.725 0.000 1.320 169 I CB -0.396 37.247 38.000 -0.596 0.000 1.047 169 I HN -0.007 nan 8.210 nan 0.000 0.397 170 E N 0.628 120.769 120.200 -0.097 0.000 2.200 170 E HA -0.352 3.994 4.350 -0.006 0.000 0.211 170 E C 2.157 178.739 176.600 -0.029 0.000 1.048 170 E CA 2.566 58.960 56.400 -0.010 0.000 0.851 170 E CB -0.682 29.016 29.700 -0.003 0.000 0.747 170 E HN 0.676 nan 8.360 nan 0.000 0.462 171 T N -1.557 112.960 114.554 -0.061 0.000 2.881 171 T HA -0.147 4.200 4.350 -0.006 0.000 0.270 171 T C 1.868 176.522 174.700 -0.077 0.000 1.068 171 T CA 1.724 63.798 62.100 -0.043 0.000 1.131 171 T CB 0.064 68.918 68.868 -0.022 0.000 0.871 171 T HN 0.086 nan 8.240 nan 0.000 0.479 172 K N -0.236 120.069 120.400 -0.158 0.000 2.262 172 K HA 0.187 4.503 4.320 -0.006 0.000 0.200 172 K C -0.366 175.926 176.600 -0.514 0.000 1.058 172 K CA 0.006 56.060 56.287 -0.388 0.000 0.974 172 K CB 0.436 32.643 32.500 -0.489 0.000 0.910 172 K HN 0.510 nan 8.250 nan 0.000 0.484 173 Y N 2.086 122.459 120.300 0.121 0.000 2.842 173 Y HA 0.387 4.931 4.550 -0.009 0.000 0.334 173 Y C -2.412 173.534 175.900 0.076 0.000 1.019 173 Y CA -3.110 55.057 58.100 0.112 0.000 1.258 173 Y CB 1.004 39.558 38.460 0.156 0.000 1.106 173 Y HN 0.028 nan 8.280 nan 0.000 0.545 174 P HA 0.012 nan 4.420 nan 0.000 0.267 174 P C 0.355 177.731 177.300 0.127 0.000 1.200 174 P CA 0.706 63.873 63.100 0.111 0.000 0.772 174 P CB 0.825 32.573 31.700 0.079 0.000 0.855 175 S N -0.612 115.148 115.700 0.100 0.000 3.361 175 S HA -0.190 4.277 4.470 -0.006 0.000 0.288 175 S C 1.465 176.133 174.600 0.113 0.000 1.269 175 S CA 1.071 59.324 58.200 0.087 0.000 0.976 175 S CB -2.672 60.568 63.200 0.067 0.000 1.162 175 S HN 0.519 nan 8.310 nan 0.000 0.643 176 S N 0.882 116.675 115.700 0.156 0.000 2.400 176 S HA -0.002 4.464 4.470 -0.006 0.000 0.232 176 S C 1.447 176.183 174.600 0.226 0.000 1.025 176 S CA 1.609 59.930 58.200 0.202 0.000 0.993 176 S CB -0.278 63.074 63.200 0.254 0.000 0.808 176 S HN 0.666 nan 8.310 nan 0.000 0.478 177 L N 0.630 121.943 121.223 0.151 0.000 2.591 177 L HA 0.169 4.505 4.340 -0.006 0.000 0.228 177 L C 1.975 178.921 176.870 0.126 0.000 1.133 177 L CA 0.198 55.120 54.840 0.136 0.000 0.880 177 L CB -0.222 41.835 42.059 -0.003 0.000 1.033 177 L HN 0.108 nan 8.230 nan 0.000 0.450 178 K N 0.958 121.401 120.400 0.072 0.000 2.034 178 K HA -0.174 4.143 4.320 -0.006 0.000 0.214 178 K C 0.934 177.461 176.600 -0.122 0.000 1.051 178 K CA 1.729 58.006 56.287 -0.017 0.000 0.931 178 K CB -0.134 32.353 32.500 -0.021 0.000 0.715 178 K HN 0.386 nan 8.250 nan 0.000 0.446 179 N N -0.017 118.501 118.700 -0.303 0.000 2.362 179 N HA 0.026 4.762 4.740 -0.006 0.000 0.211 179 N C -0.763 174.225 175.510 -0.871 0.000 1.170 179 N CA 0.504 53.190 53.050 -0.607 0.000 0.828 179 N CB 0.131 38.159 38.487 -0.765 0.000 1.034 179 N HN 0.056 nan 8.380 nan 0.000 0.475 180 F N 0.445 120.354 119.950 -0.068 0.000 2.809 180 F HA 0.321 4.844 4.527 -0.006 0.000 0.369 180 F C -1.634 174.105 175.800 -0.102 0.000 1.225 180 F CA -1.714 56.236 58.000 -0.083 0.000 1.201 180 F CB 2.178 41.115 39.000 -0.104 0.000 1.527 180 F HN -0.163 nan 8.300 nan 0.000 0.565 181 P HA -0.151 nan 4.420 nan 0.000 0.216 181 P C 1.610 178.856 177.300 -0.090 0.000 1.153 181 P CA 1.445 64.522 63.100 -0.038 0.000 0.848 181 P CB 0.591 32.269 31.700 -0.038 0.000 0.787 182 L N -1.518 119.661 121.223 -0.073 0.000 2.093 182 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 182 L C 2.749 179.463 176.870 -0.261 0.000 1.085 182 L CA 0.798 55.529 54.840 -0.181 0.000 0.755 182 L CB -1.134 40.897 42.059 -0.048 0.000 0.904 182 L HN -0.062 nan 8.230 nan 0.000 0.435 183 L N 0.172 121.323 121.223 -0.120 0.000 2.056 183 L HA -0.192 4.144 4.340 -0.006 0.000 0.207 183 L C 2.604 179.404 176.870 -0.116 0.000 1.078 183 L CA 1.735 56.499 54.840 -0.128 0.000 0.749 183 L CB -0.515 41.449 42.059 -0.159 0.000 0.901 183 L HN 0.133 nan 8.230 nan 0.000 0.433 184 K N -1.011 119.329 120.400 -0.099 0.000 2.057 184 K HA -0.127 4.189 4.320 -0.006 0.000 0.206 184 K C 1.988 178.530 176.600 -0.097 0.000 1.050 184 K CA 1.158 57.403 56.287 -0.070 0.000 0.935 184 K CB -0.125 32.351 32.500 -0.040 0.000 0.715 184 K HN 0.386 nan 8.250 nan 0.000 0.439 185 A N 1.117 123.796 122.820 -0.235 0.000 1.902 185 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 185 A C 2.122 179.450 177.584 -0.425 0.000 1.181 185 A CA 1.560 53.365 52.037 -0.387 0.000 0.623 185 A CB -0.924 17.659 19.000 -0.695 0.000 0.818 185 A HN 0.512 nan 8.150 nan 0.000 0.443 186 H N 0.048 118.782 119.070 -0.560 0.000 2.321 186 H HA -0.145 4.407 4.556 -0.006 0.000 0.300 186 H C 2.039 177.426 175.328 0.097 0.000 1.087 186 H CA 2.031 57.990 56.048 -0.148 0.000 1.319 186 H CB -0.266 29.434 29.762 -0.103 0.000 1.379 186 H HN 0.518 nan 8.280 nan 0.000 0.501 187 N N 0.331 119.152 118.700 0.202 0.000 2.149 187 N HA -0.151 4.585 4.740 -0.006 0.000 0.188 187 N C 2.073 177.696 175.510 0.187 0.000 1.019 187 N CA 1.499 54.712 53.050 0.271 0.000 0.857 187 N CB -0.031 38.574 38.487 0.196 0.000 0.997 187 N HN 0.513 nan 8.380 nan 0.000 0.426 188 E N -0.969 119.286 120.200 0.091 0.000 2.046 188 E HA -0.156 4.190 4.350 -0.006 0.000 0.190 188 E C 1.621 178.252 176.600 0.051 0.000 0.982 188 E CA 0.626 57.069 56.400 0.072 0.000 0.800 188 E CB -0.191 29.541 29.700 0.054 0.000 0.756 188 E HN 0.358 nan 8.360 nan 0.000 0.449 189 F N 1.672 121.576 119.950 -0.078 0.000 2.043 189 F HA -0.291 4.232 4.527 -0.006 0.000 0.297 189 F C 1.863 177.566 175.800 -0.162 0.000 1.118 189 F CA 1.605 59.549 58.000 -0.094 0.000 1.202 189 F CB -0.351 38.607 39.000 -0.070 0.000 0.965 189 F HN 0.069 nan 8.300 nan 0.000 0.482 190 I N 0.754 121.032 120.570 -0.487 0.000 2.226 190 I HA -0.241 3.925 4.170 -0.006 0.000 0.245 190 I C 2.706 178.443 176.117 -0.633 0.000 1.100 190 I CA 1.743 62.638 61.300 -0.676 0.000 1.374 190 I CB -1.988 35.699 38.000 -0.522 0.000 1.057 190 I HN 0.396 nan 8.210 nan 0.000 0.413 191 S N 0.585 116.032 115.700 -0.422 0.000 2.447 191 S HA -0.140 4.326 4.470 -0.006 0.000 0.233 191 S C 1.490 175.980 174.600 -0.184 0.000 1.006 191 S CA 1.293 59.317 58.200 -0.294 0.000 0.957 191 S CB -0.774 62.494 63.200 0.113 0.000 0.773 191 S HN 0.526 nan 8.310 nan 0.000 0.507 192 N N 0.513 119.099 118.700 -0.190 0.000 2.299 192 N HA 0.334 5.070 4.740 -0.006 0.000 0.187 192 N C -0.475 174.941 175.510 -0.157 0.000 1.099 192 N CA -0.185 52.790 53.050 -0.125 0.000 0.867 192 N CB -0.053 38.396 38.487 -0.063 0.000 0.974 192 N HN 0.353 nan 8.380 nan 0.000 0.477 193 L N 1.735 122.795 121.223 -0.271 0.000 2.559 193 L HA 0.026 4.362 4.340 -0.006 0.000 0.274 193 L C -1.330 175.483 176.870 -0.095 0.000 1.205 193 L CA -1.073 53.646 54.840 -0.201 0.000 0.907 193 L CB 0.328 42.248 42.059 -0.232 0.000 1.153 193 L HN -0.090 nan 8.230 nan 0.000 0.490 194 P HA -0.189 nan 4.420 nan 0.000 0.216 194 P C 0.945 178.237 177.300 -0.014 0.000 1.157 194 P CA 1.558 64.641 63.100 -0.028 0.000 0.880 194 P CB 0.090 31.776 31.700 -0.022 0.000 0.791 195 N N -1.084 117.606 118.700 -0.016 0.000 2.120 195 N HA -0.130 4.606 4.740 -0.006 0.000 0.188 195 N C 1.528 177.071 175.510 0.055 0.000 1.024 195 N CA 0.800 53.854 53.050 0.007 0.000 0.852 195 N CB -0.279 38.183 38.487 -0.041 0.000 1.003 195 N HN 0.037 nan 8.380 nan 0.000 0.424 196 I N 1.746 122.330 120.570 0.023 0.000 2.133 196 I HA -0.210 3.956 4.170 -0.006 0.000 0.238 196 I C 2.399 178.543 176.117 0.046 0.000 1.074 196 I CA 1.186 62.489 61.300 0.004 0.000 1.342 196 I CB -1.157 36.728 38.000 -0.192 0.000 1.053 196 I HN 0.096 nan 8.210 nan 0.000 0.404 197 K N 1.108 121.499 120.400 -0.014 0.000 2.077 197 K HA -0.308 4.009 4.320 -0.006 0.000 0.213 197 K C 1.975 178.599 176.600 0.040 0.000 1.051 197 K CA 2.550 58.842 56.287 0.008 0.000 0.929 197 K CB -0.215 32.276 32.500 -0.015 0.000 0.715 197 K HN 0.232 nan 8.250 nan 0.000 0.451 198 N N -0.741 117.988 118.700 0.048 0.000 2.120 198 N HA -0.222 4.515 4.740 -0.006 0.000 0.188 198 N C 1.775 177.332 175.510 0.077 0.000 1.024 198 N CA 1.414 54.495 53.050 0.052 0.000 0.852 198 N CB -0.270 38.245 38.487 0.047 0.000 1.003 198 N HN 0.325 nan 8.380 nan 0.000 0.424 199 Y N 0.459 120.775 120.300 0.027 0.000 2.207 199 Y HA -0.118 4.428 4.550 -0.007 0.000 0.287 199 Y C 1.730 177.668 175.900 0.063 0.000 1.156 199 Y CA 1.324 59.455 58.100 0.053 0.000 1.182 199 Y CB -0.159 38.347 38.460 0.076 0.000 0.979 199 Y HN 0.114 nan 8.280 nan 0.000 0.521 200 I N 0.167 120.751 120.570 0.024 0.000 2.233 200 I HA -0.224 3.942 4.170 -0.006 0.000 0.243 200 I C 2.671 178.751 176.117 -0.060 0.000 1.093 200 I CA 1.932 63.231 61.300 -0.002 0.000 1.380 200 I CB -1.918 36.173 38.000 0.152 0.000 1.067 200 I HN 0.429 nan 8.210 nan 0.000 0.413 201 T N -0.833 113.703 114.554 -0.029 0.000 2.746 201 T HA -0.161 4.185 4.350 -0.006 0.000 0.267 201 T C 1.602 176.263 174.700 -0.066 0.000 1.039 201 T CA 1.430 63.511 62.100 -0.031 0.000 1.142 201 T CB -0.532 68.329 68.868 -0.013 0.000 0.866 201 T HN 0.297 nan 8.240 nan 0.000 0.444 202 N N 0.887 119.526 118.700 -0.102 0.000 2.463 202 N HA 0.041 4.778 4.740 -0.006 0.000 0.181 202 N C 1.005 176.409 175.510 -0.178 0.000 1.078 202 N CA 0.006 52.986 53.050 -0.118 0.000 0.902 202 N CB 0.037 38.470 38.487 -0.091 0.000 0.970 202 N HN 0.517 nan 8.380 nan 0.000 0.451 203 R N 2.759 123.090 120.500 -0.281 0.000 2.543 203 R HA 0.016 4.353 4.340 -0.006 0.000 0.277 203 R C 0.595 176.818 176.300 -0.129 0.000 1.074 203 R CA -0.243 55.683 56.100 -0.290 0.000 1.076 203 R CB 0.682 30.729 30.300 -0.423 0.000 0.993 203 R HN 0.057 nan 8.270 nan 0.000 0.459 204 K N 0.000 120.351 120.400 -0.081 0.000 2.780 204 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 204 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 204 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543