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 1ep0_1_A DATA FIRST_RESID 3 DATA SEQUENCE EFRFIKTSLD GAIIIEPEVY TDERGYFMET FNEAIFQENG LEVRFVQDNE DATA SEQUENCE SMSVRGVLRG LHFQREKPQG KLVRVIRGEI FDVAVDLRKN SDTYGEWTGV DATA SEQUENCE RLSDENRREF FIPEGFAHGF LALSDECIVN YKCTELYHPE YDSGIPWDDP DATA SEQUENCE DIGIDWPLEM VDDLIISEKD RNWKPLRENP VYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.299 176.600 -0.501 0.000 1.382 3 E CA 0.000 56.313 56.400 -0.144 0.000 0.976 3 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 4 F N 1.825 121.786 119.950 0.018 0.000 2.619 4 F HA 0.535 5.063 4.527 0.002 0.000 0.308 4 F C -0.245 175.395 175.800 -0.266 0.000 1.097 4 F CA -0.823 57.069 58.000 -0.180 0.000 0.953 4 F CB 2.217 41.032 39.000 -0.307 0.000 1.287 4 F HN 0.315 nan 8.300 nan 0.000 0.446 5 R N 2.039 122.414 120.500 -0.210 0.000 2.445 5 R HA 0.667 5.008 4.340 0.002 0.000 0.308 5 R C -2.043 173.998 176.300 -0.431 0.000 0.961 5 R CA -0.500 55.495 56.100 -0.175 0.000 0.862 5 R CB 0.931 31.177 30.300 -0.090 0.000 1.144 5 R HN 0.552 nan 8.270 nan 0.000 0.447 6 F N 5.380 125.325 119.950 -0.009 0.000 2.444 6 F HA 0.489 5.017 4.527 0.002 0.000 0.342 6 F C 0.002 175.793 175.800 -0.014 0.000 1.121 6 F CA -0.665 57.307 58.000 -0.047 0.000 0.997 6 F CB 1.534 40.479 39.000 -0.092 0.000 1.130 6 F HN 0.238 nan 8.300 nan 0.000 0.454 7 I N 3.853 124.496 120.570 0.122 0.000 2.418 7 I HA 0.306 4.478 4.170 0.002 0.000 0.287 7 I C -0.265 175.914 176.117 0.104 0.000 1.008 7 I CA -0.861 60.489 61.300 0.084 0.000 1.104 7 I CB 1.672 39.690 38.000 0.030 0.000 1.264 7 I HN 0.526 nan 8.210 nan 0.000 0.438 8 K N 3.502 123.957 120.400 0.092 0.000 2.180 8 K HA 0.481 4.802 4.320 0.002 0.000 0.251 8 K C 0.329 176.976 176.600 0.078 0.000 1.014 8 K CA -0.277 56.067 56.287 0.095 0.000 0.913 8 K CB 1.046 33.589 32.500 0.073 0.000 1.008 8 K HN 0.742 nan 8.250 nan 0.000 0.490 9 T N -3.559 111.051 114.554 0.094 0.000 2.693 9 T HA 0.125 4.476 4.350 0.002 0.000 0.278 9 T C 1.113 175.846 174.700 0.055 0.000 0.994 9 T CA -0.397 61.745 62.100 0.070 0.000 1.033 9 T CB 1.066 70.007 68.868 0.120 0.000 1.342 9 T HN 0.481 nan 8.240 nan 0.000 0.538 10 S N -0.362 115.351 115.700 0.021 0.000 2.507 10 S HA 0.117 4.588 4.470 0.002 0.000 0.235 10 S C 0.595 175.218 174.600 0.039 0.000 0.988 10 S CA 0.138 58.338 58.200 0.000 0.000 0.944 10 S CB -0.891 62.269 63.200 -0.068 0.000 0.762 10 S HN 0.572 nan 8.310 nan 0.000 0.526 11 L N 2.354 123.641 121.223 0.107 0.000 2.305 11 L HA 0.474 4.815 4.340 0.002 0.000 0.284 11 L C -0.898 176.099 176.870 0.211 0.000 1.013 11 L CA -0.925 54.023 54.840 0.179 0.000 0.819 11 L CB 1.159 43.416 42.059 0.330 0.000 1.227 11 L HN -0.053 nan 8.230 nan 0.000 0.417 12 D N 2.605 123.112 120.400 0.179 0.000 2.493 12 D HA 0.245 4.886 4.640 0.002 0.000 0.240 12 D C 1.150 177.580 176.300 0.216 0.000 1.142 12 D CA 1.575 55.671 54.000 0.161 0.000 0.872 12 D CB 1.291 42.163 40.800 0.121 0.000 1.173 12 D HN 0.857 nan 8.370 nan 0.000 0.467 13 G N 1.508 110.397 108.800 0.148 0.000 2.268 13 G HA2 -0.213 3.748 3.960 0.002 0.000 0.240 13 G HA3 -0.213 3.748 3.960 0.002 0.000 0.240 13 G C 0.454 175.393 174.900 0.065 0.000 1.010 13 G CA 0.191 45.372 45.100 0.135 0.000 0.618 13 G HN 0.871 nan 8.290 nan 0.000 0.516 14 A N 0.501 123.313 122.820 -0.012 0.000 2.302 14 A HA 0.755 5.076 4.320 0.002 0.000 0.295 14 A C 0.020 177.692 177.584 0.146 0.000 1.235 14 A CA 0.035 51.978 52.037 -0.156 0.000 0.876 14 A CB 0.151 19.046 19.000 -0.174 0.000 1.133 14 A HN 0.760 nan 8.150 nan 0.000 0.533 15 I N 3.028 123.721 120.570 0.204 0.000 2.545 15 I HA 0.354 4.525 4.170 0.002 0.000 0.292 15 I C -0.523 175.836 176.117 0.402 0.000 1.040 15 I CA -0.460 61.015 61.300 0.292 0.000 1.068 15 I CB 2.118 40.263 38.000 0.242 0.000 1.251 15 I HN 0.505 nan 8.210 nan 0.000 0.424 16 I N 6.280 127.022 120.570 0.288 0.000 2.396 16 I HA 0.396 4.568 4.170 0.002 0.000 0.292 16 I C -0.405 175.740 176.117 0.047 0.000 0.999 16 I CA -0.324 61.083 61.300 0.179 0.000 1.310 16 I CB 1.079 39.092 38.000 0.020 0.000 1.404 16 I HN 0.316 nan 8.210 nan 0.000 0.496 17 I N 5.854 126.414 120.570 -0.016 0.000 2.465 17 I HA 0.322 4.493 4.170 0.002 0.000 0.291 17 I C -0.519 175.522 176.117 -0.127 0.000 1.014 17 I CA -0.584 60.583 61.300 -0.222 0.000 1.093 17 I CB 1.732 39.530 38.000 -0.338 0.000 1.267 17 I HN 0.543 nan 8.210 nan 0.000 0.431 18 E N 7.724 127.821 120.200 -0.172 0.000 2.114 18 E HA 0.342 4.693 4.350 0.002 0.000 0.266 18 E C -2.477 174.081 176.600 -0.071 0.000 0.896 18 E CA -1.761 54.582 56.400 -0.096 0.000 0.750 18 E CB 1.724 31.360 29.700 -0.106 0.000 1.121 18 E HN 0.276 nan 8.360 nan 0.000 0.413 19 P HA 0.092 nan 4.420 nan 0.000 0.279 19 P C -0.640 176.513 177.300 -0.245 0.000 1.252 19 P CA -0.460 62.553 63.100 -0.145 0.000 0.811 19 P CB 1.092 32.801 31.700 0.016 0.000 1.035 20 E N 0.529 120.514 120.200 -0.358 0.000 2.301 20 E HA 0.357 4.709 4.350 0.002 0.000 0.275 20 E C -1.165 175.238 176.600 -0.330 0.000 1.030 20 E CA -0.882 55.312 56.400 -0.343 0.000 0.852 20 E CB 1.174 30.652 29.700 -0.370 0.000 1.060 20 E HN 0.147 nan 8.360 nan 0.000 0.401 21 V N 5.502 125.189 119.914 -0.378 0.000 2.555 21 V HA 0.410 4.531 4.120 0.002 0.000 0.302 21 V C -1.702 174.161 176.094 -0.384 0.000 1.038 21 V CA -0.479 61.659 62.300 -0.270 0.000 0.887 21 V CB 1.031 32.694 31.823 -0.267 0.000 0.991 21 V HN 0.642 nan 8.190 nan 0.000 0.434 22 Y N 3.421 123.782 120.300 0.102 0.000 2.335 22 Y HA 0.663 5.214 4.550 0.002 0.000 0.338 22 Y C 0.574 176.572 175.900 0.163 0.000 0.977 22 Y CA -0.519 57.654 58.100 0.121 0.000 1.114 22 Y CB 2.278 40.832 38.460 0.156 0.000 1.182 22 Y HN 0.593 nan 8.280 nan 0.000 0.463 23 T N 3.621 118.306 114.554 0.218 0.000 2.856 23 T HA 0.529 4.880 4.350 0.002 0.000 0.283 23 T C -0.932 173.859 174.700 0.151 0.000 1.008 23 T CA -0.768 61.450 62.100 0.196 0.000 0.997 23 T CB 1.499 70.443 68.868 0.127 0.000 0.992 23 T HN 0.725 nan 8.240 nan 0.000 0.454 24 D N 0.073 120.552 120.400 0.131 0.000 2.895 24 D HA 0.166 4.807 4.640 0.002 0.000 0.320 24 D C 0.953 177.292 176.300 0.065 0.000 1.249 24 D CA -0.679 53.372 54.000 0.085 0.000 0.997 24 D CB 0.157 41.000 40.800 0.071 0.000 1.430 24 D HN 0.405 nan 8.370 nan 0.000 0.558 25 E N 0.167 120.393 120.200 0.043 0.000 2.409 25 E HA -0.146 4.205 4.350 0.002 0.000 0.198 25 E C 1.094 177.710 176.600 0.027 0.000 1.024 25 E CA 0.783 57.201 56.400 0.031 0.000 0.861 25 E CB -0.122 29.590 29.700 0.020 0.000 0.788 25 E HN 0.470 nan 8.360 nan 0.000 0.521 26 R N 0.083 120.600 120.500 0.029 0.000 2.237 26 R HA 0.255 4.596 4.340 0.002 0.000 0.195 26 R C 1.177 177.483 176.300 0.009 0.000 0.956 26 R CA 0.562 56.672 56.100 0.015 0.000 1.029 26 R CB 0.739 31.045 30.300 0.011 0.000 0.972 26 R HN 0.338 nan 8.270 nan 0.000 0.493 27 G N -0.015 108.806 108.800 0.036 0.000 2.174 27 G HA2 -0.108 3.854 3.960 0.002 0.000 0.070 27 G HA3 -0.108 3.854 3.960 0.002 0.000 0.070 27 G C -1.666 173.312 174.900 0.129 0.000 1.120 27 G CA -0.286 44.830 45.100 0.027 0.000 1.194 27 G HN 0.197 nan 8.290 nan 0.000 0.435 28 Y N -0.973 119.384 120.300 0.094 0.000 2.655 28 Y HA 0.884 5.435 4.550 0.002 0.000 0.336 28 Y C -1.414 174.609 175.900 0.205 0.000 1.154 28 Y CA -2.572 55.608 58.100 0.133 0.000 1.055 28 Y CB 1.488 39.995 38.460 0.079 0.000 1.295 28 Y HN 1.168 nan 8.280 nan 0.000 0.465 29 F N 4.077 124.270 119.950 0.406 0.000 2.581 29 F HA 0.783 5.312 4.527 0.003 0.000 0.311 29 F C -1.350 174.661 175.800 0.352 0.000 1.113 29 F CA -1.142 57.035 58.000 0.294 0.000 0.935 29 F CB 2.031 41.124 39.000 0.155 0.000 1.232 29 F HN 0.862 nan 8.300 nan 0.000 0.445 30 M N 3.920 123.230 119.600 -0.484 0.000 2.413 30 M HA 0.466 4.948 4.480 0.002 0.000 0.287 30 M C -1.982 174.037 176.300 -0.467 0.000 1.186 30 M CA -0.741 54.407 55.300 -0.252 0.000 0.927 30 M CB 2.235 34.787 32.600 -0.081 0.000 1.715 30 M HN 0.687 nan 8.290 nan 0.000 0.478 31 E N 1.628 121.729 120.200 -0.163 0.000 2.194 31 E HA 0.281 4.633 4.350 0.002 0.000 0.284 31 E C 0.284 176.985 176.600 0.169 0.000 1.035 31 E CA -0.017 56.384 56.400 0.001 0.000 0.836 31 E CB 1.239 31.034 29.700 0.159 0.000 1.070 31 E HN 0.836 nan 8.360 nan 0.000 0.401 32 T N 1.992 116.661 114.554 0.191 0.000 3.014 32 T HA 0.148 4.499 4.350 0.002 0.000 0.250 32 T C -0.043 174.871 174.700 0.356 0.000 1.060 32 T CA -0.291 61.985 62.100 0.292 0.000 1.040 32 T CB 0.080 69.033 68.868 0.142 0.000 0.971 32 T HN 0.309 nan 8.240 nan 0.000 0.497 33 F N 1.449 121.371 119.950 -0.046 0.000 2.615 33 F HA 0.621 5.150 4.527 0.002 0.000 0.312 33 F C -2.209 173.235 175.800 -0.594 0.000 1.119 33 F CA -1.532 56.086 58.000 -0.637 0.000 0.979 33 F CB 1.770 40.489 39.000 -0.469 0.000 1.266 33 F HN -0.021 nan 8.300 nan 0.000 0.444 34 N N 5.154 122.636 118.700 -2.030 0.000 2.533 34 N HA 0.132 4.873 4.740 0.002 0.000 0.289 34 N C 0.260 174.907 175.510 -1.438 0.000 1.103 34 N CA -0.135 52.215 53.050 -1.166 0.000 0.877 34 N CB 1.686 39.923 38.487 -0.417 0.000 1.419 34 N HN 1.016 nan 8.380 nan 0.000 0.517 35 E N 3.259 122.744 120.200 -1.193 0.000 2.058 35 E HA -0.183 4.168 4.350 0.002 0.000 0.194 35 E C 1.398 177.845 176.600 -0.254 0.000 0.997 35 E CA 1.721 57.759 56.400 -0.604 0.000 0.801 35 E CB 0.138 29.776 29.700 -0.104 0.000 0.746 35 E HN 0.675 nan 8.360 nan 0.000 0.450 36 A N 1.255 123.962 122.820 -0.189 0.000 1.877 36 A HA -0.168 4.153 4.320 0.002 0.000 0.216 36 A C 2.167 179.711 177.584 -0.066 0.000 1.186 36 A CA 1.401 53.384 52.037 -0.089 0.000 0.620 36 A CB -0.529 18.438 19.000 -0.056 0.000 0.822 36 A HN 0.342 nan 8.150 nan 0.000 0.443 37 I N -1.160 119.381 120.570 -0.049 0.000 2.226 37 I HA -0.204 3.968 4.170 0.002 0.000 0.245 37 I C 2.395 178.531 176.117 0.032 0.000 1.100 37 I CA 1.336 62.659 61.300 0.038 0.000 1.374 37 I CB -1.526 36.577 38.000 0.171 0.000 1.057 37 I HN 0.391 nan 8.210 nan 0.000 0.413 38 F N 1.029 120.811 119.950 -0.281 0.000 2.186 38 F HA -0.209 4.319 4.527 0.002 0.000 0.299 38 F C 2.772 178.406 175.800 -0.277 0.000 1.090 38 F CA 0.632 58.483 58.000 -0.249 0.000 1.307 38 F CB -0.232 38.714 39.000 -0.091 0.000 1.019 38 F HN 0.140 nan 8.300 nan 0.000 0.489 39 Q N 0.334 120.128 119.800 -0.010 0.000 2.124 39 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 39 Q C 1.829 177.745 176.000 -0.139 0.000 0.977 39 Q CA 1.597 57.353 55.803 -0.078 0.000 0.850 39 Q CB -0.244 28.464 28.738 -0.050 0.000 0.901 39 Q HN 0.511 nan 8.270 nan 0.000 0.429 40 E N 0.415 120.525 120.200 -0.150 0.000 2.268 40 E HA -0.114 4.237 4.350 0.002 0.000 0.195 40 E C 0.572 177.017 176.600 -0.260 0.000 0.995 40 E CA 0.717 57.020 56.400 -0.162 0.000 0.836 40 E CB 0.065 29.694 29.700 -0.118 0.000 0.763 40 E HN 0.316 nan 8.360 nan 0.000 0.491 41 N N -1.054 117.369 118.700 -0.463 0.000 2.279 41 N HA 0.156 4.897 4.740 0.002 0.000 0.226 41 N C 0.295 175.491 175.510 -0.522 0.000 1.126 41 N CA 0.413 53.047 53.050 -0.693 0.000 0.846 41 N CB 1.603 39.084 38.487 -1.677 0.000 1.050 41 N HN 0.184 nan 8.380 nan 0.000 0.502 42 G N -0.306 108.303 108.800 -0.319 0.000 2.229 42 G HA2 -0.184 3.778 3.960 0.002 0.000 0.189 42 G HA3 -0.184 3.778 3.960 0.002 0.000 0.189 42 G C -0.331 174.455 174.900 -0.191 0.000 1.000 42 G CA -0.557 44.426 45.100 -0.195 0.000 0.663 42 G HN 0.123 nan 8.290 nan 0.000 0.493 43 L N 2.117 123.167 121.223 -0.288 0.000 2.589 43 L HA 0.529 4.870 4.340 0.002 0.000 0.244 43 L C 0.054 176.772 176.870 -0.253 0.000 1.159 43 L CA -0.422 54.144 54.840 -0.456 0.000 1.074 43 L CB 1.026 42.729 42.059 -0.593 0.000 1.391 43 L HN 0.109 nan 8.230 nan 0.000 0.423 44 E N 1.274 121.379 120.200 -0.157 0.000 1.972 44 E HA 0.305 4.657 4.350 0.002 0.000 0.292 44 E C -0.156 176.380 176.600 -0.107 0.000 1.193 44 E CA -0.041 56.296 56.400 -0.104 0.000 1.228 44 E CB 0.181 29.843 29.700 -0.065 0.000 1.167 44 E HN 0.329 nan 8.360 nan 0.000 0.479 45 V N -1.625 118.189 119.914 -0.168 0.000 3.202 45 V HA 0.630 4.752 4.120 0.002 0.000 0.306 45 V C -0.528 175.387 176.094 -0.299 0.000 1.283 45 V CA -1.410 60.747 62.300 -0.239 0.000 1.065 45 V CB 2.321 33.942 31.823 -0.336 0.000 1.079 45 V HN 0.208 nan 8.190 nan 0.000 0.448 46 R N 0.206 120.492 120.500 -0.355 0.000 2.750 46 R HA 0.732 5.073 4.340 0.002 0.000 0.281 46 R C -1.867 174.167 176.300 -0.442 0.000 0.972 46 R CA -0.417 55.538 56.100 -0.242 0.000 0.912 46 R CB 2.456 32.716 30.300 -0.067 0.000 1.187 46 R HN 0.684 nan 8.270 nan 0.000 0.464 47 F N 0.810 120.760 119.950 -0.000 0.000 2.443 47 F HA 0.240 4.768 4.527 0.002 0.000 0.335 47 F C 1.240 177.016 175.800 -0.041 0.000 1.104 47 F CA -0.672 57.298 58.000 -0.050 0.000 1.013 47 F CB 1.849 40.733 39.000 -0.193 0.000 1.136 47 F HN 0.313 nan 8.300 nan 0.000 0.470 48 V N -0.572 119.422 119.914 0.133 0.000 3.432 48 V HA 0.337 4.458 4.120 0.002 0.000 0.298 48 V C -0.278 175.845 176.094 0.048 0.000 1.464 48 V CA -0.033 62.310 62.300 0.072 0.000 1.046 48 V CB 0.046 31.900 31.823 0.053 0.000 0.887 48 V HN 0.810 nan 8.190 nan 0.000 0.441 49 Q N 0.467 120.297 119.800 0.049 0.000 2.309 49 Q HA 0.475 4.817 4.340 0.002 0.000 0.273 49 Q C -2.137 173.820 176.000 -0.072 0.000 1.040 49 Q CA -0.522 55.275 55.803 -0.010 0.000 0.834 49 Q CB 2.619 31.355 28.738 -0.003 0.000 1.345 49 Q HN 0.445 nan 8.270 nan 0.000 0.414 50 D N 2.343 122.663 120.400 -0.134 0.000 2.350 50 D HA 0.508 5.150 4.640 0.002 0.000 0.245 50 D C -0.920 175.204 176.300 -0.292 0.000 1.036 50 D CA -0.344 53.520 54.000 -0.227 0.000 0.848 50 D CB 1.432 42.121 40.800 -0.185 0.000 1.307 50 D HN 0.390 nan 8.370 nan 0.000 0.469 51 N N 0.671 119.069 118.700 -0.503 0.000 2.312 51 N HA 0.436 5.177 4.740 0.002 0.000 0.296 51 N C -1.000 174.297 175.510 -0.354 0.000 1.193 51 N CA -0.614 52.136 53.050 -0.500 0.000 0.773 51 N CB 2.632 40.636 38.487 -0.806 0.000 1.435 51 N HN 0.439 nan 8.380 nan 0.000 0.484 52 E N -0.041 120.070 120.200 -0.148 0.000 2.292 52 E HA 0.544 4.896 4.350 0.002 0.000 0.272 52 E C -1.457 175.184 176.600 0.069 0.000 0.881 52 E CA -0.602 55.787 56.400 -0.018 0.000 0.754 52 E CB 1.312 30.999 29.700 -0.022 0.000 1.201 52 E HN 0.641 nan 8.360 nan 0.000 0.425 53 S N 4.157 119.946 115.700 0.147 0.000 2.569 53 S HA 0.634 5.105 4.470 0.002 0.000 0.280 53 S C -0.704 173.979 174.600 0.139 0.000 1.111 53 S CA -1.015 57.286 58.200 0.169 0.000 0.887 53 S CB 1.775 65.147 63.200 0.287 0.000 1.095 53 S HN 0.539 nan 8.310 nan 0.000 0.476 54 M N 2.491 122.160 119.600 0.114 0.000 2.311 54 M HA 0.589 5.070 4.480 0.002 0.000 0.325 54 M C -1.557 174.809 176.300 0.110 0.000 1.061 54 M CA -0.199 55.158 55.300 0.094 0.000 0.957 54 M CB 1.655 34.289 32.600 0.057 0.000 1.646 54 M HN 0.861 nan 8.290 nan 0.000 0.434 55 S N 3.487 119.261 115.700 0.124 0.000 2.538 55 S HA 0.655 5.126 4.470 0.002 0.000 0.288 55 S C -0.371 174.275 174.600 0.077 0.000 1.108 55 S CA -0.802 57.468 58.200 0.118 0.000 0.971 55 S CB 1.998 65.332 63.200 0.223 0.000 1.041 55 S HN 0.635 nan 8.310 nan 0.000 0.483 56 V N 1.030 120.966 119.914 0.038 0.000 3.214 56 V HA 0.557 4.678 4.120 0.002 0.000 0.306 56 V C 0.596 176.699 176.094 0.016 0.000 1.078 56 V CA -1.069 61.244 62.300 0.021 0.000 1.077 56 V CB 0.359 32.183 31.823 0.002 0.000 1.121 56 V HN 0.923 nan 8.190 nan 0.000 0.468 57 R N 0.995 121.501 120.500 0.010 0.000 2.585 57 R HA 0.360 4.702 4.340 0.002 0.000 0.275 57 R C 1.290 177.574 176.300 -0.027 0.000 1.018 57 R CA 1.256 57.359 56.100 0.005 0.000 1.072 57 R CB -0.119 30.183 30.300 0.004 0.000 0.953 57 R HN 1.741 nan 8.270 nan 0.000 0.419 58 G N 2.260 111.037 108.800 -0.038 0.000 2.199 58 G HA2 -0.267 3.695 3.960 0.002 0.000 0.254 58 G HA3 -0.267 3.695 3.960 0.002 0.000 0.254 58 G C 0.014 174.816 174.900 -0.163 0.000 0.982 58 G CA 0.051 45.091 45.100 -0.099 0.000 0.632 58 G HN 0.561 nan 8.290 nan 0.000 0.529 59 V N 1.421 121.261 119.914 -0.123 0.000 2.585 59 V HA 0.492 4.613 4.120 0.002 0.000 0.296 59 V C 0.713 176.632 176.094 -0.292 0.000 1.035 59 V CA 0.373 62.562 62.300 -0.185 0.000 1.084 59 V CB 1.602 33.364 31.823 -0.101 0.000 0.953 59 V HN 0.444 nan 8.190 nan 0.000 0.483 60 L N 6.914 127.868 121.223 -0.448 0.000 2.349 60 L HA 0.597 4.939 4.340 0.002 0.000 0.278 60 L C -0.218 176.290 176.870 -0.603 0.000 0.996 60 L CA -0.530 53.933 54.840 -0.627 0.000 0.825 60 L CB 1.153 42.678 42.059 -0.889 0.000 1.243 60 L HN 0.593 nan 8.230 nan 0.000 0.412 61 R N 3.873 123.920 120.500 -0.755 0.000 2.387 61 R HA 0.841 5.183 4.340 0.002 0.000 0.314 61 R C -0.261 175.662 176.300 -0.629 0.000 0.958 61 R CA -0.345 55.392 56.100 -0.604 0.000 0.846 61 R CB 1.870 31.761 30.300 -0.682 0.000 1.147 61 R HN 0.859 nan 8.270 nan 0.000 0.447 62 G N 1.734 110.158 108.800 -0.627 0.000 2.346 62 G HA2 -0.015 3.946 3.960 0.002 0.000 0.294 62 G HA3 -0.015 3.946 3.960 0.002 0.000 0.294 62 G C -1.621 173.131 174.900 -0.247 0.000 1.294 62 G CA -1.139 43.455 45.100 -0.843 0.000 0.962 62 G HN 0.355 nan 8.290 nan 0.000 0.508 63 L N 1.551 122.718 121.223 -0.092 0.000 2.255 63 L HA 0.477 4.819 4.340 0.002 0.000 0.289 63 L C 0.348 177.121 176.870 -0.161 0.000 1.046 63 L CA -0.614 54.142 54.840 -0.141 0.000 0.816 63 L CB 0.774 42.873 42.059 0.066 0.000 1.197 63 L HN 0.558 nan 8.230 nan 0.000 0.427 64 H N 3.540 122.602 119.070 -0.013 0.000 2.479 64 H HA 0.671 5.228 4.556 0.002 0.000 0.335 64 H C -0.766 174.608 175.328 0.077 0.000 1.142 64 H CA -0.653 55.331 56.048 -0.106 0.000 1.234 64 H CB 1.637 31.401 29.762 0.003 0.000 1.503 64 H HN 0.479 nan 8.280 nan 0.000 0.510 65 F N -0.914 119.047 119.950 0.018 0.000 2.668 65 F HA 0.341 4.868 4.527 0.001 0.000 0.309 65 F C -1.274 174.540 175.800 0.023 0.000 1.117 65 F CA -1.283 56.735 58.000 0.030 0.000 0.951 65 F CB 1.755 40.746 39.000 -0.014 0.000 1.323 65 F HN 0.400 nan 8.300 nan 0.000 0.451 66 Q N 2.967 122.898 119.800 0.219 0.000 2.333 66 Q HA 0.369 4.711 4.340 0.002 0.000 0.265 66 Q C -0.479 175.610 176.000 0.148 0.000 0.989 66 Q CA -0.911 54.977 55.803 0.143 0.000 0.842 66 Q CB 1.568 30.434 28.738 0.215 0.000 1.262 66 Q HN 0.843 nan 8.270 nan 0.000 0.451 67 R N 2.916 123.434 120.500 0.029 0.000 2.694 67 R HA -0.014 4.327 4.340 0.002 0.000 0.268 67 R C -0.172 175.889 176.300 -0.398 0.000 1.061 67 R CA 0.591 56.642 56.100 -0.081 0.000 1.133 67 R CB 0.563 30.791 30.300 -0.119 0.000 1.020 67 R HN 0.987 nan 8.270 nan 0.000 0.475 68 E N 0.576 120.587 120.200 -0.316 0.000 4.458 68 E HA -0.216 4.135 4.350 0.002 0.000 0.172 68 E C -0.842 175.683 176.600 -0.124 0.000 1.192 68 E CA 2.280 58.467 56.400 -0.354 0.000 2.456 68 E CB -0.749 28.402 29.700 -0.915 0.000 1.755 68 E HN 0.689 nan 8.360 nan 0.000 0.473 69 K N 0.925 121.303 120.400 -0.037 0.000 2.762 69 K HA 0.275 4.597 4.320 0.002 0.000 0.180 69 K C -2.675 174.011 176.600 0.144 0.000 1.067 69 K CA -1.497 54.860 56.287 0.116 0.000 0.973 69 K CB 1.934 34.586 32.500 0.254 0.000 1.290 69 K HN 0.188 nan 8.250 nan 0.000 0.604 70 P HA -0.028 nan 4.420 nan 0.000 0.267 70 P C -0.685 176.698 177.300 0.139 0.000 1.200 70 P CA 0.082 63.266 63.100 0.140 0.000 0.772 70 P CB 0.851 32.623 31.700 0.119 0.000 0.855 71 Q N 0.606 120.499 119.800 0.155 0.000 2.293 71 Q HA 0.515 4.857 4.340 0.002 0.000 0.261 71 Q C 0.634 176.692 176.000 0.097 0.000 0.960 71 Q CA -0.712 55.178 55.803 0.144 0.000 0.882 71 Q CB 1.638 30.488 28.738 0.187 0.000 1.275 71 Q HN 0.515 nan 8.270 nan 0.000 0.445 72 G N 2.221 111.074 108.800 0.090 0.000 2.444 72 G HA2 0.392 4.354 3.960 0.002 0.000 0.268 72 G HA3 0.392 4.354 3.960 0.002 0.000 0.268 72 G C -0.673 174.299 174.900 0.120 0.000 1.203 72 G CA -0.388 44.715 45.100 0.004 0.000 0.835 72 G HN 0.424 nan 8.290 nan 0.000 0.543 73 K N 0.500 120.825 120.400 -0.124 0.000 2.443 73 K HA 0.382 4.703 4.320 0.002 0.000 0.252 73 K C -1.549 175.056 176.600 0.009 0.000 0.933 73 K CA -0.837 55.467 56.287 0.027 0.000 0.792 73 K CB 2.586 34.985 32.500 -0.167 0.000 1.185 73 K HN 0.286 nan 8.250 nan 0.000 0.425 74 L N 3.717 125.036 121.223 0.160 0.000 2.294 74 L HA 0.418 4.759 4.340 0.002 0.000 0.283 74 L C -1.335 175.549 176.870 0.023 0.000 1.015 74 L CA -0.565 54.347 54.840 0.121 0.000 0.831 74 L CB 1.520 43.535 42.059 -0.073 0.000 1.217 74 L HN 0.378 nan 8.230 nan 0.000 0.420 75 V N 6.131 126.062 119.914 0.028 0.000 2.513 75 V HA 0.744 4.865 4.120 0.002 0.000 0.299 75 V C -0.097 176.035 176.094 0.063 0.000 1.035 75 V CA -0.644 61.677 62.300 0.036 0.000 0.889 75 V CB 1.670 33.465 31.823 -0.046 0.000 0.988 75 V HN 0.903 nan 8.190 nan 0.000 0.440 76 R N 2.438 122.962 120.500 0.040 0.000 2.764 76 R HA 0.877 5.219 4.340 0.002 0.000 0.270 76 R C -2.189 174.105 176.300 -0.010 0.000 1.014 76 R CA -0.865 55.251 56.100 0.027 0.000 0.904 76 R CB 2.145 32.474 30.300 0.047 0.000 1.236 76 R HN 0.303 nan 8.270 nan 0.000 0.466 77 V N 2.646 122.549 119.914 -0.019 0.000 2.409 77 V HA 0.299 4.420 4.120 0.002 0.000 0.291 77 V C 1.002 177.092 176.094 -0.007 0.000 1.020 77 V CA -0.615 61.664 62.300 -0.035 0.000 0.848 77 V CB 1.464 33.255 31.823 -0.053 0.000 0.990 77 V HN 0.756 nan 8.190 nan 0.000 0.430 78 I N 2.972 123.544 120.570 0.003 0.000 2.703 78 I HA 0.196 4.367 4.170 0.002 0.000 0.259 78 I C 1.095 177.231 176.117 0.031 0.000 1.151 78 I CA 0.657 61.972 61.300 0.025 0.000 1.470 78 I CB 0.223 38.240 38.000 0.028 0.000 1.112 78 I HN 0.521 nan 8.210 nan 0.000 0.437 79 R N 0.394 120.905 120.500 0.018 0.000 2.535 79 R HA 0.542 4.883 4.340 0.002 0.000 0.274 79 R C -0.412 175.897 176.300 0.015 0.000 1.090 79 R CA 0.299 56.412 56.100 0.023 0.000 0.930 79 R CB 1.573 31.890 30.300 0.028 0.000 1.223 79 R HN 0.222 nan 8.270 nan 0.000 0.441 80 G N 2.026 110.835 108.800 0.016 0.000 2.512 80 G HA2 -0.136 3.825 3.960 0.002 0.000 0.210 80 G HA3 -0.136 3.825 3.960 0.002 0.000 0.210 80 G C -1.249 173.659 174.900 0.013 0.000 1.295 80 G CA -0.028 45.082 45.100 0.018 0.000 0.934 80 G HN 0.743 nan 8.290 nan 0.000 0.554 81 E N -0.701 119.514 120.200 0.024 0.000 2.335 81 E HA 0.603 4.955 4.350 0.002 0.000 0.280 81 E C -0.343 176.293 176.600 0.060 0.000 0.918 81 E CA -0.712 55.708 56.400 0.033 0.000 0.765 81 E CB 1.588 31.315 29.700 0.046 0.000 1.218 81 E HN 1.239 nan 8.360 nan 0.000 0.425 82 I N 0.117 120.724 120.570 0.061 0.000 3.042 82 I HA 0.632 4.803 4.170 0.002 0.000 0.310 82 I C -1.450 174.804 176.117 0.229 0.000 1.117 82 I CA -1.145 60.237 61.300 0.137 0.000 1.003 82 I CB 1.881 39.875 38.000 -0.009 0.000 1.228 82 I HN 0.531 nan 8.210 nan 0.000 0.443 83 F N 3.136 123.204 119.950 0.197 0.000 2.361 83 F HA 0.505 5.033 4.527 0.002 0.000 0.364 83 F C -0.637 175.339 175.800 0.294 0.000 1.117 83 F CA -0.299 57.820 58.000 0.199 0.000 1.071 83 F CB 0.744 39.883 39.000 0.232 0.000 1.188 83 F HN 0.564 nan 8.300 nan 0.000 0.464 84 D N 4.494 124.771 120.400 -0.205 0.000 2.168 84 D HA 0.574 5.216 4.640 0.002 0.000 0.246 84 D C -1.387 174.812 176.300 -0.169 0.000 1.050 84 D CA -0.162 53.844 54.000 0.011 0.000 0.857 84 D CB 1.774 42.660 40.800 0.144 0.000 1.169 84 D HN 0.301 nan 8.370 nan 0.000 0.453 85 V N 2.304 122.247 119.914 0.048 0.000 2.588 85 V HA 0.779 4.901 4.120 0.002 0.000 0.304 85 V C -0.255 176.011 176.094 0.287 0.000 1.042 85 V CA -0.897 61.435 62.300 0.055 0.000 0.877 85 V CB 1.603 33.298 31.823 -0.213 0.000 0.996 85 V HN 0.745 nan 8.190 nan 0.000 0.425 86 A N 4.318 127.372 122.820 0.389 0.000 2.318 86 A HA 0.881 5.202 4.320 0.002 0.000 0.324 86 A C -0.919 176.902 177.584 0.396 0.000 1.170 86 A CA -0.539 51.714 52.037 0.360 0.000 0.810 86 A CB 1.523 20.663 19.000 0.234 0.000 1.198 86 A HN 0.694 nan 8.150 nan 0.000 0.484 87 V N 2.726 122.846 119.914 0.344 0.000 2.444 87 V HA 0.255 4.376 4.120 0.002 0.000 0.294 87 V C -0.628 175.410 176.094 -0.093 0.000 1.022 87 V CA -0.688 61.704 62.300 0.153 0.000 0.850 87 V CB 1.705 33.562 31.823 0.056 0.000 0.992 87 V HN 0.943 nan 8.190 nan 0.000 0.426 88 D N 4.485 124.642 120.400 -0.404 0.000 2.339 88 D HA 0.267 4.909 4.640 0.002 0.000 0.256 88 D C 0.281 176.154 176.300 -0.713 0.000 1.214 88 D CA 0.193 53.581 54.000 -1.020 0.000 0.877 88 D CB 1.096 41.408 40.800 -0.813 0.000 1.111 88 D HN 0.489 nan 8.370 nan 0.000 0.478 89 L N 3.682 124.520 121.223 -0.641 0.000 3.066 89 L HA 0.280 4.621 4.340 0.002 0.000 0.265 89 L C 0.838 177.639 176.870 -0.116 0.000 1.232 89 L CA -0.395 54.141 54.840 -0.508 0.000 1.031 89 L CB 0.197 41.930 42.059 -0.543 0.000 1.379 89 L HN 0.076 nan 8.230 nan 0.000 0.563 90 R N 1.634 122.055 120.500 -0.132 0.000 2.491 90 R HA 0.101 4.443 4.340 0.002 0.000 0.283 90 R C 0.433 176.831 176.300 0.164 0.000 1.072 90 R CA -0.242 55.861 56.100 0.005 0.000 1.048 90 R CB 0.690 30.958 30.300 -0.053 0.000 0.983 90 R HN 0.014 nan 8.270 nan 0.000 0.450 91 K N 3.146 123.620 120.400 0.124 0.000 2.504 91 K HA -0.220 4.101 4.320 0.002 0.000 0.278 91 K C -0.271 176.327 176.600 -0.004 0.000 1.025 91 K CA 0.415 56.747 56.287 0.076 0.000 1.093 91 K CB 0.196 32.721 32.500 0.043 0.000 0.873 91 K HN 0.597 nan 8.250 nan 0.000 0.483 92 N N 0.945 119.590 118.700 -0.093 0.000 2.741 92 N HA -0.205 4.537 4.740 0.002 0.000 0.251 92 N C -0.590 174.905 175.510 -0.025 0.000 1.112 92 N CA 1.288 54.280 53.050 -0.098 0.000 0.750 92 N CB -1.411 37.019 38.487 -0.096 0.000 1.119 92 N HN 0.555 nan 8.380 nan 0.000 0.561 93 S N 0.837 116.559 115.700 0.037 0.000 2.564 93 S HA 0.073 4.544 4.470 0.002 0.000 0.278 93 S C 1.399 176.026 174.600 0.045 0.000 1.333 93 S CA 0.013 58.237 58.200 0.040 0.000 1.048 93 S CB 0.741 63.958 63.200 0.030 0.000 0.900 93 S HN 0.293 nan 8.310 nan 0.000 0.505 94 D N 2.535 122.948 120.400 0.023 0.000 2.309 94 D HA -0.116 4.526 4.640 0.002 0.000 0.212 94 D C 1.036 177.353 176.300 0.028 0.000 0.968 94 D CA 1.345 55.357 54.000 0.020 0.000 0.882 94 D CB -0.533 40.274 40.800 0.011 0.000 0.918 94 D HN 0.573 nan 8.370 nan 0.000 0.503 95 T N -3.104 111.463 114.554 0.022 0.000 3.293 95 T HA 0.125 4.476 4.350 0.002 0.000 0.276 95 T C 0.065 174.755 174.700 -0.016 0.000 1.003 95 T CA -0.956 61.144 62.100 -0.000 0.000 0.916 95 T CB -1.149 67.704 68.868 -0.024 0.000 1.134 95 T HN 0.098 nan 8.240 nan 0.000 0.530 96 Y N 2.267 122.521 120.300 -0.076 0.000 2.717 96 Y HA 0.343 4.894 4.550 0.002 0.000 0.330 96 Y C 1.454 177.327 175.900 -0.045 0.000 1.217 96 Y CA 1.344 59.398 58.100 -0.077 0.000 1.506 96 Y CB -0.120 38.331 38.460 -0.016 0.000 1.268 96 Y HN 0.556 nan 8.280 nan 0.000 0.561 97 G N 3.553 111.949 108.800 -0.674 0.000 2.179 97 G HA2 -0.227 3.734 3.960 0.002 0.000 0.260 97 G HA3 -0.227 3.734 3.960 0.002 0.000 0.260 97 G C -0.026 174.802 174.900 -0.121 0.000 0.977 97 G CA 0.171 45.026 45.100 -0.408 0.000 0.641 97 G HN 0.569 nan 8.290 nan 0.000 0.533 98 E N -0.106 120.035 120.200 -0.098 0.000 2.250 98 E HA 0.613 4.964 4.350 0.002 0.000 0.269 98 E C 0.439 177.078 176.600 0.066 0.000 1.018 98 E CA -0.418 55.977 56.400 -0.009 0.000 0.873 98 E CB 1.290 30.953 29.700 -0.063 0.000 1.134 98 E HN 0.600 nan 8.360 nan 0.000 0.403 99 W N -0.029 121.246 121.300 -0.041 0.000 2.975 99 W HA 0.685 5.349 4.660 0.007 0.000 0.342 99 W C -1.095 175.435 176.519 0.018 0.000 1.168 99 W CA -0.880 56.458 57.345 -0.011 0.000 1.141 99 W CB 1.164 30.590 29.460 -0.057 0.000 1.445 99 W HN 0.343 nan 8.180 nan 0.000 0.560 100 T N 0.394 115.031 114.554 0.138 0.000 2.916 100 T HA 0.646 4.997 4.350 0.002 0.000 0.305 100 T C -0.793 174.002 174.700 0.159 0.000 1.119 100 T CA -0.133 61.909 62.100 -0.097 0.000 1.008 100 T CB 1.461 70.312 68.868 -0.029 0.000 1.129 100 T HN 0.927 nan 8.240 nan 0.000 0.480 101 G N 0.952 109.758 108.800 0.010 0.000 2.533 101 G HA2 0.747 4.709 3.960 0.002 0.000 0.304 101 G HA3 0.747 4.709 3.960 0.002 0.000 0.304 101 G C -1.588 173.068 174.900 -0.406 0.000 1.263 101 G CA -0.617 44.327 45.100 -0.260 0.000 0.964 101 G HN 0.886 nan 8.290 nan 0.000 0.479 102 V N 1.172 120.714 119.914 -0.620 0.000 2.851 102 V HA 0.617 4.738 4.120 0.002 0.000 0.307 102 V C -1.171 174.769 176.094 -0.256 0.000 1.129 102 V CA -1.162 60.885 62.300 -0.420 0.000 0.932 102 V CB 2.169 33.596 31.823 -0.660 0.000 1.024 102 V HN 0.733 nan 8.190 nan 0.000 0.426 103 R N 6.062 126.538 120.500 -0.039 0.000 2.234 103 R HA 0.534 4.875 4.340 0.002 0.000 0.324 103 R C -1.021 175.270 176.300 -0.016 0.000 1.054 103 R CA -0.223 55.913 56.100 0.060 0.000 0.912 103 R CB 0.782 31.154 30.300 0.121 0.000 1.030 103 R HN 0.638 nan 8.270 nan 0.000 0.455 104 L N 2.161 123.376 121.223 -0.013 0.000 2.322 104 L HA 0.460 4.801 4.340 0.002 0.000 0.281 104 L C 0.339 177.201 176.870 -0.014 0.000 1.014 104 L CA -0.524 54.300 54.840 -0.028 0.000 0.815 104 L CB 1.819 43.857 42.059 -0.034 0.000 1.247 104 L HN 0.712 nan 8.230 nan 0.000 0.421 105 S N -1.047 114.643 115.700 -0.017 0.000 2.671 105 S HA 0.360 4.831 4.470 0.002 0.000 0.277 105 S C 0.012 174.599 174.600 -0.021 0.000 1.165 105 S CA -0.640 57.552 58.200 -0.013 0.000 0.822 105 S CB 1.788 64.986 63.200 -0.003 0.000 1.150 105 S HN 0.663 nan 8.310 nan 0.000 0.479 106 D N 0.540 120.931 120.400 -0.015 0.000 2.178 106 D HA -0.091 4.550 4.640 0.002 0.000 0.202 106 D C 1.216 177.487 176.300 -0.048 0.000 0.974 106 D CA 1.279 55.266 54.000 -0.020 0.000 0.841 106 D CB -0.445 40.358 40.800 0.005 0.000 0.953 106 D HN 0.737 nan 8.370 nan 0.000 0.478 107 E N 0.125 120.302 120.200 -0.039 0.000 2.072 107 E HA -0.131 4.220 4.350 0.002 0.000 0.190 107 E C 1.606 178.165 176.600 -0.068 0.000 0.982 107 E CA 1.239 57.608 56.400 -0.053 0.000 0.803 107 E CB -0.204 29.477 29.700 -0.031 0.000 0.755 107 E HN 0.439 nan 8.360 nan 0.000 0.453 108 N N 0.551 119.219 118.700 -0.053 0.000 2.463 108 N HA -0.078 4.663 4.740 0.002 0.000 0.181 108 N C 0.056 175.524 175.510 -0.070 0.000 1.078 108 N CA 0.376 53.391 53.050 -0.059 0.000 0.902 108 N CB 0.023 38.484 38.487 -0.043 0.000 0.970 108 N HN -0.008 nan 8.380 nan 0.000 0.451 109 R N -1.230 119.229 120.500 -0.069 0.000 3.946 109 R HA -0.201 4.141 4.340 0.002 0.000 0.329 109 R C -0.590 175.690 176.300 -0.032 0.000 1.209 109 R CA 0.710 56.771 56.100 -0.065 0.000 0.909 109 R CB -1.996 28.238 30.300 -0.110 0.000 1.355 109 R HN 0.407 nan 8.270 nan 0.000 0.539 110 R N 1.573 122.055 120.500 -0.030 0.000 2.594 110 R HA 0.161 4.503 4.340 0.002 0.000 0.272 110 R C 0.279 176.593 176.300 0.024 0.000 1.074 110 R CA 0.195 56.285 56.100 -0.015 0.000 1.105 110 R CB 0.564 30.841 30.300 -0.039 0.000 1.008 110 R HN 0.206 nan 8.270 nan 0.000 0.472 111 E N 1.514 121.751 120.200 0.060 0.000 2.263 111 E HA 0.371 4.722 4.350 0.002 0.000 0.264 111 E C -1.305 175.423 176.600 0.213 0.000 0.923 111 E CA -0.767 55.708 56.400 0.125 0.000 0.802 111 E CB 1.849 31.644 29.700 0.159 0.000 1.228 111 E HN 0.214 nan 8.360 nan 0.000 0.417 112 F N 1.969 121.936 119.950 0.029 0.000 2.557 112 F HA 0.394 4.921 4.527 0.001 0.000 0.316 112 F C -1.753 174.087 175.800 0.067 0.000 1.141 112 F CA -1.755 56.260 58.000 0.025 0.000 0.922 112 F CB 1.038 40.024 39.000 -0.023 0.000 1.194 112 F HN 0.387 nan 8.300 nan 0.000 0.443 113 F N 7.589 127.440 119.950 -0.165 0.000 2.405 113 F HA 0.659 5.188 4.527 0.003 0.000 0.355 113 F C -1.095 174.292 175.800 -0.688 0.000 1.121 113 F CA -0.972 56.857 58.000 -0.285 0.000 1.112 113 F CB 0.588 39.551 39.000 -0.061 0.000 1.126 113 F HN 0.264 nan 8.300 nan 0.000 0.481 114 I N 8.983 128.673 120.570 -1.468 0.000 2.354 114 I HA 0.365 4.536 4.170 0.002 0.000 0.286 114 I C -2.259 172.966 176.117 -1.485 0.000 1.007 114 I CA -2.161 58.297 61.300 -1.404 0.000 1.167 114 I CB 1.141 38.596 38.000 -0.908 0.000 1.320 114 I HN 0.454 nan 8.210 nan 0.000 0.458 115 P HA 0.093 nan 4.420 nan 0.000 0.271 115 P C -0.577 176.589 177.300 -0.223 0.000 1.244 115 P CA -0.491 62.188 63.100 -0.702 0.000 0.793 115 P CB 0.415 31.960 31.700 -0.258 0.000 0.984 116 E N 0.227 120.429 120.200 0.003 0.000 2.442 116 E HA 0.254 4.605 4.350 0.002 0.000 0.262 116 E C 1.055 177.774 176.600 0.198 0.000 1.004 116 E CA 0.822 57.282 56.400 0.099 0.000 0.928 116 E CB -0.355 29.405 29.700 0.100 0.000 0.937 116 E HN 0.795 nan 8.360 nan 0.000 0.446 117 G N 2.058 110.957 108.800 0.165 0.000 2.179 117 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 117 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 117 G C -0.270 174.657 174.900 0.044 0.000 0.990 117 G CA -0.488 44.671 45.100 0.098 0.000 0.646 117 G HN 0.369 nan 8.290 nan 0.000 0.517 118 F N 1.220 121.110 119.950 -0.098 0.000 2.523 118 F HA 0.831 5.359 4.527 0.002 0.000 0.329 118 F C 0.648 176.420 175.800 -0.046 0.000 1.061 118 F CA -0.550 57.386 58.000 -0.107 0.000 0.967 118 F CB 1.874 40.808 39.000 -0.109 0.000 1.218 118 F HN 0.282 nan 8.300 nan 0.000 0.480 119 A N 1.174 124.097 122.820 0.171 0.000 2.303 119 A HA 0.509 4.830 4.320 0.002 0.000 0.317 119 A C -1.151 176.585 177.584 0.254 0.000 1.149 119 A CA -0.316 51.860 52.037 0.232 0.000 0.822 119 A CB 0.542 19.649 19.000 0.178 0.000 1.131 119 A HN 0.870 nan 8.150 nan 0.000 0.493 120 H N 0.409 119.553 119.070 0.123 0.000 2.679 120 H HA 0.639 5.197 4.556 0.004 0.000 0.360 120 H C -0.436 174.925 175.328 0.056 0.000 1.105 120 H CA 0.087 56.185 56.048 0.084 0.000 1.196 120 H CB 1.927 31.701 29.762 0.020 0.000 1.636 120 H HN 0.994 nan 8.280 nan 0.000 0.531 121 G N 2.838 111.287 108.800 -0.585 0.000 2.660 121 G HA2 0.488 4.450 3.960 0.002 0.000 0.290 121 G HA3 0.488 4.450 3.960 0.002 0.000 0.290 121 G C -2.003 172.820 174.900 -0.128 0.000 1.432 121 G CA -0.682 44.134 45.100 -0.473 0.000 0.807 121 G HN 0.558 nan 8.290 nan 0.000 0.485 122 F N -1.270 118.625 119.950 -0.091 0.000 2.668 122 F HA 0.844 5.374 4.527 0.004 0.000 0.309 122 F C -1.899 173.938 175.800 0.063 0.000 1.117 122 F CA -1.623 56.453 58.000 0.127 0.000 0.951 122 F CB 1.888 40.930 39.000 0.068 0.000 1.323 122 F HN 0.563 nan 8.300 nan 0.000 0.451 123 L N 2.914 124.433 121.223 0.493 0.000 2.333 123 L HA 0.886 5.227 4.340 0.002 0.000 0.280 123 L C -0.509 176.579 176.870 0.363 0.000 1.004 123 L CA -0.787 54.184 54.840 0.218 0.000 0.820 123 L CB 1.302 43.503 42.059 0.236 0.000 1.247 123 L HN 1.015 nan 8.230 nan 0.000 0.416 124 A N 5.782 128.752 122.820 0.250 0.000 2.404 124 A HA 0.429 4.750 4.320 0.002 0.000 0.273 124 A C 0.582 178.243 177.584 0.128 0.000 1.144 124 A CA -0.191 51.983 52.037 0.229 0.000 0.806 124 A CB -0.015 19.098 19.000 0.188 0.000 1.080 124 A HN 0.947 nan 8.150 nan 0.000 0.509 125 L N 2.290 123.588 121.223 0.124 0.000 2.556 125 L HA 0.099 4.440 4.340 0.002 0.000 0.226 125 L C 1.167 178.070 176.870 0.055 0.000 1.089 125 L CA 0.519 55.410 54.840 0.086 0.000 0.864 125 L CB -0.079 42.042 42.059 0.103 0.000 1.067 125 L HN 0.800 nan 8.230 nan 0.000 0.477 126 S N -2.492 113.241 115.700 0.054 0.000 2.704 126 S HA 0.284 4.755 4.470 0.002 0.000 0.305 126 S C 0.469 175.089 174.600 0.033 0.000 1.107 126 S CA -0.813 57.409 58.200 0.037 0.000 0.993 126 S CB 1.813 65.034 63.200 0.034 0.000 1.110 126 S HN -0.043 nan 8.310 nan 0.000 0.534 127 D N 0.661 121.076 120.400 0.024 0.000 2.123 127 D HA -0.071 4.571 4.640 0.002 0.000 0.196 127 D C 0.394 176.709 176.300 0.025 0.000 0.992 127 D CA 1.522 55.533 54.000 0.020 0.000 0.833 127 D CB 0.113 40.922 40.800 0.014 0.000 0.954 127 D HN 0.776 nan 8.370 nan 0.000 0.455 128 E N -0.221 119.997 120.200 0.029 0.000 2.265 128 E HA 0.285 4.636 4.350 0.002 0.000 0.262 128 E C -1.602 175.021 176.600 0.039 0.000 0.889 128 E CA -0.454 55.967 56.400 0.034 0.000 0.789 128 E CB 1.238 30.954 29.700 0.027 0.000 1.221 128 E HN -0.082 nan 8.360 nan 0.000 0.414 129 C N 6.257 125.588 119.300 0.053 0.000 2.281 129 C HA 0.516 4.977 4.460 0.002 0.000 0.323 129 C C 0.159 175.174 174.990 0.042 0.000 1.270 129 C CA -0.616 58.428 59.018 0.044 0.000 1.559 129 C CB -0.426 27.356 27.740 0.069 0.000 2.239 129 C HN 0.641 nan 8.230 nan 0.000 0.488 130 I N 4.132 124.714 120.570 0.020 0.000 2.312 130 I HA 0.380 4.552 4.170 0.002 0.000 0.290 130 I C -0.373 175.742 176.117 -0.002 0.000 1.008 130 I CA -0.082 61.233 61.300 0.025 0.000 1.226 130 I CB 0.966 38.981 38.000 0.025 0.000 1.371 130 I HN 0.298 nan 8.210 nan 0.000 0.468 131 V N 6.623 126.540 119.914 0.006 0.000 2.459 131 V HA 0.364 4.485 4.120 0.002 0.000 0.295 131 V C -0.028 176.117 176.094 0.084 0.000 1.029 131 V CA -0.732 61.555 62.300 -0.022 0.000 0.874 131 V CB 1.903 33.623 31.823 -0.172 0.000 0.985 131 V HN 0.707 nan 8.190 nan 0.000 0.438 132 N N 3.592 122.336 118.700 0.074 0.000 2.362 132 N HA 0.511 5.253 4.740 0.002 0.000 0.298 132 N C -1.724 173.881 175.510 0.159 0.000 1.048 132 N CA -0.257 52.834 53.050 0.068 0.000 0.858 132 N CB 2.327 40.812 38.487 -0.003 0.000 1.218 132 N HN 0.712 nan 8.380 nan 0.000 0.488 133 Y N -0.069 120.195 120.300 -0.060 0.000 2.504 133 Y HA 0.533 5.085 4.550 0.003 0.000 0.344 133 Y C -1.254 174.577 175.900 -0.116 0.000 1.023 133 Y CA -1.089 56.957 58.100 -0.090 0.000 1.020 133 Y CB 0.908 39.331 38.460 -0.062 0.000 1.282 133 Y HN 0.217 nan 8.280 nan 0.000 0.454 134 K N 2.816 123.143 120.400 -0.122 0.000 2.159 134 K HA 0.756 5.077 4.320 0.002 0.000 0.266 134 K C -1.379 175.296 176.600 0.125 0.000 0.975 134 K CA -0.577 55.569 56.287 -0.236 0.000 0.865 134 K CB 1.593 33.604 32.500 -0.815 0.000 1.087 134 K HN 0.796 nan 8.250 nan 0.000 0.446 135 C N 1.162 120.629 119.300 0.278 0.000 2.507 135 C HA 0.259 4.720 4.460 0.002 0.000 0.319 135 C C 1.725 176.935 174.990 0.367 0.000 1.208 135 C CA -0.751 58.489 59.018 0.370 0.000 1.619 135 C CB 1.356 29.230 27.740 0.224 0.000 2.230 135 C HN 0.991 nan 8.230 nan 0.000 0.492 136 T N -1.842 112.843 114.554 0.218 0.000 3.113 136 T HA 0.090 4.442 4.350 0.002 0.000 0.256 136 T C 0.261 174.986 174.700 0.042 0.000 1.131 136 T CA 0.944 63.039 62.100 -0.009 0.000 1.074 136 T CB 0.044 68.850 68.868 -0.104 0.000 0.944 136 T HN 0.739 nan 8.240 nan 0.000 0.516 137 E N 0.492 120.750 120.200 0.096 0.000 2.383 137 E HA 0.489 4.841 4.350 0.002 0.000 0.275 137 E C -0.636 176.006 176.600 0.070 0.000 0.918 137 E CA -0.821 55.635 56.400 0.094 0.000 0.764 137 E CB 2.232 32.010 29.700 0.131 0.000 1.252 137 E HN 0.240 nan 8.360 nan 0.000 0.449 138 L N 1.139 122.370 121.223 0.013 0.000 2.467 138 L HA 0.106 4.447 4.340 0.002 0.000 0.270 138 L C 0.362 177.066 176.870 -0.277 0.000 1.205 138 L CA -0.306 54.471 54.840 -0.104 0.000 0.828 138 L CB -0.102 41.867 42.059 -0.151 0.000 1.101 138 L HN 0.491 nan 8.230 nan 0.000 0.479 139 Y N 2.009 122.118 120.300 -0.318 0.000 2.359 139 Y HA 0.168 4.718 4.550 0.001 0.000 0.330 139 Y C -0.255 175.349 175.900 -0.494 0.000 1.143 139 Y CA -0.191 57.749 58.100 -0.267 0.000 1.318 139 Y CB 0.211 38.614 38.460 -0.096 0.000 1.234 139 Y HN 0.333 nan 8.280 nan 0.000 0.522 140 H N 7.618 126.261 119.070 -0.712 0.000 2.970 140 H HA 0.217 4.774 4.556 0.002 0.000 0.315 140 H C -2.075 172.731 175.328 -0.870 0.000 0.992 140 H CA -2.181 53.474 56.048 -0.655 0.000 1.363 140 H CB 1.687 31.172 29.762 -0.462 0.000 1.532 140 H HN 0.512 nan 8.280 nan 0.000 0.514 141 P HA -0.214 nan 4.420 nan 0.000 0.216 141 P C 0.975 178.186 177.300 -0.147 0.000 1.154 141 P CA 1.457 64.339 63.100 -0.362 0.000 0.865 141 P CB 0.553 32.191 31.700 -0.103 0.000 0.789 142 E N -2.403 117.699 120.200 -0.164 0.000 2.338 142 E HA -0.150 4.201 4.350 0.002 0.000 0.197 142 E C 1.065 177.734 176.600 0.115 0.000 1.007 142 E CA 0.965 57.317 56.400 -0.079 0.000 0.849 142 E CB -0.808 28.764 29.700 -0.214 0.000 0.774 142 E HN 0.444 nan 8.360 nan 0.000 0.506 143 Y N 0.580 120.843 120.300 -0.062 0.000 2.467 143 Y HA 0.197 4.748 4.550 0.001 0.000 0.250 143 Y C -0.116 175.751 175.900 -0.054 0.000 1.155 143 Y CA -1.266 56.813 58.100 -0.034 0.000 1.249 143 Y CB -0.177 38.284 38.460 0.001 0.000 1.146 143 Y HN -0.120 nan 8.280 nan 0.000 0.524 144 D N 0.604 121.066 120.400 0.104 0.000 2.520 144 D HA 0.128 4.769 4.640 0.002 0.000 0.243 144 D C 0.267 176.534 176.300 -0.054 0.000 1.160 144 D CA 0.770 54.813 54.000 0.072 0.000 0.877 144 D CB 0.871 41.797 40.800 0.210 0.000 1.150 144 D HN 0.005 nan 8.370 nan 0.000 0.494 145 S N 0.229 115.629 115.700 -0.499 0.000 2.720 145 S HA 0.910 5.381 4.470 0.002 0.000 0.287 145 S C -0.457 172.954 174.600 -1.981 0.000 1.168 145 S CA -0.088 57.467 58.200 -1.075 0.000 0.832 145 S CB 1.799 64.381 63.200 -1.030 0.000 1.166 145 S HN 0.568 nan 8.310 nan 0.000 0.493 146 G N 0.227 107.707 108.800 -2.200 0.000 2.349 146 G HA2 0.499 4.460 3.960 0.002 0.000 0.294 146 G HA3 0.499 4.460 3.960 0.002 0.000 0.294 146 G C -1.864 172.569 174.900 -0.779 0.000 1.380 146 G CA -0.245 43.804 45.100 -1.751 0.000 0.811 146 G HN 1.145 nan 8.290 nan 0.000 0.519 147 I N -1.966 118.429 120.570 -0.291 0.000 2.785 147 I HA 0.760 4.931 4.170 0.002 0.000 0.302 147 I C -2.700 173.533 176.117 0.193 0.000 1.069 147 I CA -3.079 58.262 61.300 0.068 0.000 1.045 147 I CB 2.734 40.792 38.000 0.097 0.000 1.236 147 I HN 0.283 nan 8.210 nan 0.000 0.429 148 P HA -0.011 nan 4.420 nan 0.000 0.271 148 P C 0.694 178.086 177.300 0.153 0.000 1.216 148 P CA -0.107 63.145 63.100 0.252 0.000 0.776 148 P CB 0.292 32.051 31.700 0.098 0.000 0.881 149 W N 4.230 125.589 121.300 0.098 0.000 2.331 149 W HA -0.156 4.500 4.660 -0.006 0.000 0.291 149 W C 0.097 176.750 176.519 0.222 0.000 1.214 149 W CA 1.813 59.225 57.345 0.112 0.000 1.228 149 W CB -1.766 27.549 29.460 -0.241 0.000 1.135 149 W HN 0.304 nan 8.180 nan 0.000 0.537 150 D N 0.234 120.023 120.400 -1.019 0.000 2.395 150 D HA -0.020 4.621 4.640 0.002 0.000 0.226 150 D C -0.012 176.034 176.300 -0.425 0.000 1.146 150 D CA -0.315 53.106 54.000 -0.964 0.000 0.830 150 D CB -0.972 38.867 40.800 -1.601 0.000 0.958 150 D HN -0.092 nan 8.370 nan 0.000 0.501 151 D N 2.257 122.525 120.400 -0.220 0.000 2.520 151 D HA -0.056 4.585 4.640 0.002 0.000 0.243 151 D C -1.110 175.129 176.300 -0.103 0.000 1.160 151 D CA -0.887 53.045 54.000 -0.113 0.000 0.877 151 D CB 1.672 42.448 40.800 -0.041 0.000 1.150 151 D HN 0.062 nan 8.370 nan 0.000 0.494 152 P HA -0.060 nan 4.420 nan 0.000 0.229 152 P C 0.630 177.918 177.300 -0.021 0.000 1.160 152 P CA 0.497 63.563 63.100 -0.057 0.000 0.777 152 P CB 0.536 32.206 31.700 -0.050 0.000 0.814 153 D N -0.434 119.959 120.400 -0.012 0.000 2.144 153 D HA -0.090 4.551 4.640 0.002 0.000 0.200 153 D C 1.846 178.157 176.300 0.019 0.000 0.978 153 D CA 0.969 54.976 54.000 0.012 0.000 0.833 153 D CB -0.119 40.689 40.800 0.014 0.000 0.961 153 D HN 0.075 nan 8.370 nan 0.000 0.470 154 I N -1.076 119.492 120.570 -0.003 0.000 2.628 154 I HA 0.163 4.334 4.170 0.002 0.000 0.255 154 I C 1.583 177.710 176.117 0.016 0.000 1.119 154 I CA 0.856 62.168 61.300 0.020 0.000 1.448 154 I CB -1.276 36.704 38.000 -0.033 0.000 1.133 154 I HN 0.092 nan 8.210 nan 0.000 0.438 155 G N 2.917 111.674 108.800 -0.071 0.000 2.314 155 G HA2 -0.270 3.691 3.960 0.002 0.000 0.292 155 G HA3 -0.270 3.691 3.960 0.002 0.000 0.292 155 G C 0.224 174.977 174.900 -0.245 0.000 1.059 155 G CA -0.038 45.015 45.100 -0.078 0.000 0.982 155 G HN 0.355 nan 8.290 nan 0.000 0.505 156 I N 0.201 120.394 120.570 -0.629 0.000 2.710 156 I HA 0.055 4.226 4.170 0.002 0.000 0.286 156 I C 0.326 175.941 176.117 -0.836 0.000 1.181 156 I CA -0.068 60.374 61.300 -1.430 0.000 1.430 156 I CB 0.525 37.573 38.000 -1.587 0.000 1.367 156 I HN 0.036 nan 8.210 nan 0.000 0.577 157 D N 6.624 126.573 120.400 -0.752 0.000 2.688 157 D HA 0.063 4.704 4.640 0.002 0.000 0.228 157 D C -0.506 175.616 176.300 -0.296 0.000 1.116 157 D CA -0.024 53.834 54.000 -0.236 0.000 1.023 157 D CB -0.113 40.734 40.800 0.079 0.000 1.100 157 D HN 0.294 nan 8.370 nan 0.000 0.487 158 W N 2.267 123.475 121.300 -0.154 0.000 2.264 158 W HA 0.112 4.773 4.660 0.002 0.000 0.331 158 W C -1.311 175.081 176.519 -0.212 0.000 1.364 158 W CA -1.503 55.759 57.345 -0.138 0.000 1.253 158 W CB 0.280 29.773 29.460 0.056 0.000 1.215 158 W HN 0.156 nan 8.180 nan 0.000 0.561 159 P HA 0.029 nan 4.420 nan 0.000 0.231 159 P C 0.546 177.836 177.300 -0.017 0.000 1.811 159 P CA 0.278 63.300 63.100 -0.130 0.000 1.051 159 P CB -0.138 31.395 31.700 -0.280 0.000 1.951 160 L N 0.311 121.557 121.223 0.038 0.000 2.353 160 L HA -0.118 4.224 4.340 0.002 0.000 0.220 160 L C 2.407 179.281 176.870 0.005 0.000 1.133 160 L CA 1.027 55.884 54.840 0.028 0.000 0.798 160 L CB -0.647 41.451 42.059 0.065 0.000 0.922 160 L HN 0.254 nan 8.230 nan 0.000 0.445 161 E N 1.054 121.255 120.200 0.001 0.000 2.268 161 E HA -0.181 4.170 4.350 0.002 0.000 0.195 161 E C 1.950 178.546 176.600 -0.007 0.000 0.995 161 E CA 1.034 57.433 56.400 -0.002 0.000 0.836 161 E CB 0.062 29.760 29.700 -0.004 0.000 0.763 161 E HN 0.525 nan 8.360 nan 0.000 0.491 162 M N 0.568 120.162 119.600 -0.010 0.000 2.595 162 M HA 0.028 4.509 4.480 0.002 0.000 0.248 162 M C 0.668 176.965 176.300 -0.005 0.000 1.119 162 M CA 0.105 55.402 55.300 -0.005 0.000 1.079 162 M CB 0.491 33.090 32.600 -0.002 0.000 1.472 162 M HN -0.113 nan 8.290 nan 0.000 0.501 163 V N -3.976 115.929 119.914 -0.015 0.000 3.040 163 V HA 0.563 4.684 4.120 0.002 0.000 0.312 163 V C -1.375 174.700 176.094 -0.031 0.000 1.115 163 V CA -1.125 61.160 62.300 -0.026 0.000 0.998 163 V CB 2.318 34.114 31.823 -0.046 0.000 1.042 163 V HN -0.096 nan 8.190 nan 0.000 0.433 164 D N 3.541 123.921 120.400 -0.033 0.000 2.349 164 D HA 0.423 5.064 4.640 0.002 0.000 0.232 164 D C -0.688 175.582 176.300 -0.049 0.000 1.071 164 D CA 0.960 54.941 54.000 -0.033 0.000 0.832 164 D CB 1.245 42.031 40.800 -0.024 0.000 1.086 164 D HN 1.127 nan 8.370 nan 0.000 0.504 165 D N 1.307 121.673 120.400 -0.058 0.000 9.995 165 D HA -0.230 4.411 4.640 0.002 0.000 0.302 165 D C -1.563 174.664 176.300 -0.122 0.000 2.824 165 D CA -0.146 53.807 54.000 -0.079 0.000 2.571 165 D CB -0.562 40.199 40.800 -0.065 0.000 1.084 165 D HN 0.174 nan 8.370 nan 0.000 0.817 166 L N 2.998 124.119 121.223 -0.170 0.000 2.289 166 L HA 0.645 4.986 4.340 0.002 0.000 0.285 166 L C -0.076 176.642 176.870 -0.253 0.000 1.049 166 L CA -0.721 53.954 54.840 -0.275 0.000 0.804 166 L CB 1.225 43.044 42.059 -0.400 0.000 1.195 166 L HN 0.525 nan 8.230 nan 0.000 0.428 167 I N 6.396 126.807 120.570 -0.265 0.000 2.411 167 I HA 0.445 4.616 4.170 0.002 0.000 0.284 167 I C -0.733 175.219 176.117 -0.275 0.000 1.012 167 I CA -0.184 60.987 61.300 -0.215 0.000 1.119 167 I CB 1.067 38.976 38.000 -0.150 0.000 1.261 167 I HN 0.403 nan 8.210 nan 0.000 0.448 168 I N 4.863 125.273 120.570 -0.266 0.000 2.569 168 I HA 0.268 4.440 4.170 0.002 0.000 0.290 168 I C 0.363 176.375 176.117 -0.176 0.000 1.088 168 I CA -0.682 60.448 61.300 -0.285 0.000 1.047 168 I CB 2.365 40.112 38.000 -0.421 0.000 1.237 168 I HN 0.557 nan 8.210 nan 0.000 0.421 169 S N 2.774 118.389 115.700 -0.141 0.000 2.576 169 S HA 0.037 4.508 4.470 0.002 0.000 0.272 169 S C 0.932 175.462 174.600 -0.116 0.000 1.352 169 S CA -0.136 58.001 58.200 -0.105 0.000 1.021 169 S CB 1.547 64.701 63.200 -0.075 0.000 0.887 169 S HN 0.751 nan 8.310 nan 0.000 0.542 170 E N 1.377 121.509 120.200 -0.112 0.000 2.110 170 E HA -0.158 4.193 4.350 0.002 0.000 0.193 170 E C 1.915 178.393 176.600 -0.202 0.000 0.988 170 E CA 1.749 58.074 56.400 -0.125 0.000 0.804 170 E CB -0.260 29.379 29.700 -0.103 0.000 0.745 170 E HN 0.812 nan 8.360 nan 0.000 0.458 171 K N -0.010 120.245 120.400 -0.241 0.000 2.063 171 K HA -0.174 4.147 4.320 0.002 0.000 0.208 171 K C 1.318 177.493 176.600 -0.708 0.000 1.048 171 K CA 1.794 57.814 56.287 -0.446 0.000 0.928 171 K CB -0.072 32.225 32.500 -0.338 0.000 0.713 171 K HN 0.083 nan 8.250 nan 0.000 0.442 172 D N 0.004 120.204 120.400 -0.333 0.000 2.224 172 D HA -0.059 4.582 4.640 0.002 0.000 0.205 172 D C 1.784 178.038 176.300 -0.077 0.000 0.965 172 D CA 0.806 54.717 54.000 -0.150 0.000 0.852 172 D CB 0.103 40.964 40.800 0.102 0.000 0.947 172 D HN 0.226 nan 8.370 nan 0.000 0.494 173 R N 0.083 120.526 120.500 -0.095 0.000 2.189 173 R HA 0.084 4.425 4.340 0.002 0.000 0.218 173 R C 1.190 177.473 176.300 -0.028 0.000 1.074 173 R CA 0.644 56.763 56.100 0.032 0.000 0.991 173 R CB -0.073 30.235 30.300 0.014 0.000 0.883 173 R HN 0.218 nan 8.270 nan 0.000 0.457 174 N N -0.611 117.970 118.700 -0.199 0.000 2.336 174 N HA 0.005 4.746 4.740 0.002 0.000 0.189 174 N C -0.673 174.768 175.510 -0.115 0.000 1.113 174 N CA -0.370 52.577 53.050 -0.171 0.000 0.858 174 N CB 0.251 38.609 38.487 -0.215 0.000 0.970 174 N HN 0.100 nan 8.380 nan 0.000 0.471 175 W N 2.154 123.485 121.300 0.050 0.000 2.231 175 W HA 0.052 4.714 4.660 0.002 0.000 0.341 175 W C 0.516 177.058 176.519 0.038 0.000 1.298 175 W CA -0.688 56.685 57.345 0.047 0.000 1.266 175 W CB 0.439 29.940 29.460 0.068 0.000 1.172 175 W HN -0.246 nan 8.180 nan 0.000 0.568 176 K N 3.961 124.556 120.400 0.324 0.000 2.270 176 K HA 0.217 4.539 4.320 0.002 0.000 0.276 176 K C -2.200 174.495 176.600 0.158 0.000 1.023 176 K CA -1.417 54.979 56.287 0.182 0.000 0.955 176 K CB -0.226 32.360 32.500 0.143 0.000 0.975 176 K HN -0.010 nan 8.250 nan 0.000 0.471 177 P HA -0.058 nan 4.420 nan 0.000 0.268 177 P C 0.476 177.810 177.300 0.056 0.000 1.208 177 P CA -0.308 62.829 63.100 0.062 0.000 0.777 177 P CB 0.490 32.207 31.700 0.029 0.000 0.875 178 L N 3.273 124.517 121.223 0.035 0.000 2.079 178 L HA -0.183 4.159 4.340 0.002 0.000 0.210 178 L C 2.428 179.314 176.870 0.025 0.000 1.081 178 L CA 1.908 56.757 54.840 0.016 0.000 0.752 178 L CB -0.806 41.244 42.059 -0.014 0.000 0.896 178 L HN 0.296 nan 8.230 nan 0.000 0.433 179 R N -0.481 120.040 120.500 0.035 0.000 2.091 179 R HA -0.240 4.101 4.340 0.002 0.000 0.238 179 R C 2.331 178.655 176.300 0.040 0.000 1.136 179 R CA 2.021 58.147 56.100 0.043 0.000 0.959 179 R CB -0.289 30.033 30.300 0.036 0.000 0.856 179 R HN 0.637 nan 8.270 nan 0.000 0.437 180 E N -0.627 119.597 120.200 0.039 0.000 2.230 180 E HA -0.106 4.245 4.350 0.002 0.000 0.192 180 E C -0.007 176.620 176.600 0.045 0.000 0.987 180 E CA 0.594 57.020 56.400 0.042 0.000 0.841 180 E CB 0.190 29.917 29.700 0.045 0.000 0.783 180 E HN 0.327 nan 8.360 nan 0.000 0.481 181 N N 1.078 119.804 118.700 0.044 0.000 2.765 181 N HA 0.199 4.940 4.740 0.002 0.000 0.277 181 N C -2.752 172.755 175.510 -0.004 0.000 1.750 181 N CA -1.586 51.490 53.050 0.043 0.000 0.827 181 N CB 1.086 39.623 38.487 0.082 0.000 1.200 181 N HN 0.009 nan 8.380 nan 0.000 0.494 182 P HA 0.054 nan 4.420 nan 0.000 0.271 182 P C -0.333 176.751 177.300 -0.361 0.000 1.220 182 P CA -0.035 62.941 63.100 -0.207 0.000 0.768 182 P CB 1.464 33.072 31.700 -0.152 0.000 0.848 183 V N 1.552 121.157 119.914 -0.514 0.000 2.914 183 V HA 0.586 4.707 4.120 0.002 0.000 0.314 183 V C -1.296 174.399 176.094 -0.665 0.000 1.084 183 V CA -1.041 60.991 62.300 -0.447 0.000 0.963 183 V CB 1.919 33.601 31.823 -0.234 0.000 1.025 183 V HN 0.411 nan 8.190 nan 0.000 0.432 184 Y N 3.462 123.764 120.300 0.003 0.000 2.488 184 Y HA 0.644 5.195 4.550 0.003 0.000 0.330 184 Y C 0.060 175.944 175.900 -0.026 0.000 1.013 184 Y CA -0.647 57.453 58.100 0.000 0.000 1.304 184 Y CB 1.518 39.922 38.460 -0.094 0.000 1.098 184 Y HN 0.564 nan 8.280 nan 0.000 0.498 185 L N 0.000 121.245 121.223 0.036 0.000 2.949 185 L HA 0.000 4.341 4.340 0.002 0.000 0.249 185 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 185 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502