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 2vnd_1_A DATA FIRST_RESID 24 DATA SEQUENCE FSHAKNEAVK IYRDHPVSFY cGcEIRWQGK KGIPDLEScG YQVRKQENRA DATA SEQUENCE SRIEWEHVVP AWQFGHQLQc WQQGGRKNcT RTSPEFNQME ADLHNLTPAI DATA SEQUENCE GEVNGNRSNF SFSQWNGIDG VTYGQcEMQV NFKERTAMPP ERARGAIART DATA SEQUENCE YLYMSEQYGL RLSKAQNQLM QAWNNQYPVS EWEcVRDQKI EKVQGNSNRF DATA SEQUENCE VREQcPN 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 24 F HA 0.000 nan 4.527 nan 0.000 0.279 24 F C 0.000 175.827 175.800 0.045 0.000 0.967 24 F CA 0.000 58.053 58.000 0.088 0.000 1.383 24 F CB 0.000 39.088 39.000 0.147 0.000 1.145 25 S N 0.798 116.484 115.700 -0.022 0.000 2.372 25 S HA -0.308 4.163 4.470 0.002 0.000 0.227 25 S C 1.692 176.218 174.600 -0.124 0.000 1.044 25 S CA 1.932 60.062 58.200 -0.117 0.000 1.050 25 S CB -0.919 62.279 63.200 -0.003 0.000 0.901 25 S HN 0.589 nan 8.310 nan 0.000 0.447 26 H N 1.213 120.222 119.070 -0.102 0.000 2.321 26 H HA -0.065 4.492 4.556 0.002 0.000 0.300 26 H C 2.339 177.563 175.328 -0.172 0.000 1.087 26 H CA 1.538 57.522 56.048 -0.106 0.000 1.319 26 H CB -0.336 29.395 29.762 -0.051 0.000 1.379 26 H HN 0.407 nan 8.280 nan 0.000 0.501 27 A N 1.470 124.200 122.820 -0.149 0.000 1.877 27 A HA -0.178 4.143 4.320 0.002 0.000 0.216 27 A C 2.458 179.725 177.584 -0.527 0.000 1.186 27 A CA 1.751 53.638 52.037 -0.250 0.000 0.620 27 A CB -0.402 18.586 19.000 -0.021 0.000 0.822 27 A HN 0.441 nan 8.150 nan 0.000 0.443 28 K N -0.315 119.675 120.400 -0.683 0.000 2.103 28 K HA -0.151 4.170 4.320 0.002 0.000 0.207 28 K C 1.722 177.887 176.600 -0.725 0.000 1.048 28 K CA 1.436 57.148 56.287 -0.958 0.000 0.930 28 K CB -0.277 31.735 32.500 -0.813 0.000 0.716 28 K HN 0.412 nan 8.250 nan 0.000 0.444 29 N N 1.312 119.721 118.700 -0.485 0.000 2.120 29 N HA -0.150 4.591 4.740 0.002 0.000 0.188 29 N C 1.525 176.781 175.510 -0.422 0.000 1.024 29 N CA 1.209 54.033 53.050 -0.377 0.000 0.852 29 N CB -0.140 38.173 38.487 -0.290 0.000 1.003 29 N HN 0.333 nan 8.380 nan 0.000 0.424 30 E N 0.598 120.498 120.200 -0.499 0.000 2.106 30 E HA -0.050 4.301 4.350 0.002 0.000 0.192 30 E C 1.890 178.261 176.600 -0.382 0.000 0.984 30 E CA 0.923 57.076 56.400 -0.413 0.000 0.806 30 E CB -0.058 29.400 29.700 -0.403 0.000 0.750 30 E HN 0.353 nan 8.360 nan 0.000 0.458 31 A N 1.073 123.553 122.820 -0.566 0.000 1.873 31 A HA -0.137 4.184 4.320 0.002 0.000 0.215 31 A C 2.525 179.872 177.584 -0.395 0.000 1.186 31 A CA 1.077 52.730 52.037 -0.639 0.000 0.616 31 A CB -0.719 17.348 19.000 -1.555 0.000 0.823 31 A HN 0.105 nan 8.150 nan 0.000 0.442 32 V N 0.324 119.939 119.914 -0.499 0.000 2.282 32 V HA -0.344 3.777 4.120 0.002 0.000 0.249 32 V C 2.493 178.299 176.094 -0.480 0.000 1.057 32 V CA 2.554 64.547 62.300 -0.511 0.000 1.032 32 V CB -0.741 30.838 31.823 -0.407 0.000 0.645 32 V HN 0.569 nan 8.190 nan 0.000 0.447 33 K N -0.407 119.808 120.400 -0.308 0.000 2.057 33 K HA -0.105 4.216 4.320 0.002 0.000 0.207 33 K C 2.051 178.581 176.600 -0.117 0.000 1.049 33 K CA 1.618 57.780 56.287 -0.208 0.000 0.931 33 K CB -0.342 32.054 32.500 -0.173 0.000 0.714 33 K HN 0.378 nan 8.250 nan 0.000 0.440 34 I N -0.101 120.430 120.570 -0.064 0.000 2.208 34 I HA -0.286 3.885 4.170 0.002 0.000 0.245 34 I C 1.541 177.735 176.117 0.129 0.000 1.097 34 I CA 1.426 62.744 61.300 0.031 0.000 1.363 34 I CB -0.116 37.896 38.000 0.020 0.000 1.051 34 I HN 0.150 nan 8.210 nan 0.000 0.413 35 Y N 0.169 120.507 120.300 0.062 0.000 2.490 35 Y HA 0.094 4.645 4.550 0.002 0.000 0.281 35 Y C 2.217 178.131 175.900 0.023 0.000 1.174 35 Y CA 0.070 58.256 58.100 0.143 0.000 1.295 35 Y CB -0.283 38.392 38.460 0.358 0.000 1.062 35 Y HN -0.014 nan 8.280 nan 0.000 0.522 36 R N 0.042 120.498 120.500 -0.074 0.000 2.117 36 R HA -0.182 4.159 4.340 0.002 0.000 0.243 36 R C 0.755 177.115 176.300 0.101 0.000 1.143 36 R CA 1.725 57.819 56.100 -0.011 0.000 0.968 36 R CB -0.138 30.126 30.300 -0.059 0.000 0.863 36 R HN 0.303 nan 8.270 nan 0.000 0.444 37 D N -1.339 119.090 120.400 0.047 0.000 2.349 37 D HA -0.033 4.608 4.640 0.002 0.000 0.224 37 D C -0.146 176.070 176.300 -0.140 0.000 1.029 37 D CA 0.886 54.892 54.000 0.009 0.000 0.879 37 D CB 0.186 41.038 40.800 0.086 0.000 0.906 37 D HN 0.245 nan 8.370 nan 0.000 0.528 38 H N -0.594 118.261 119.070 -0.359 0.000 2.643 38 H HA 0.190 4.747 4.556 0.002 0.000 0.229 38 H C -2.582 172.663 175.328 -0.137 0.000 1.410 38 H CA -1.209 54.462 56.048 -0.627 0.000 1.458 38 H CB 0.999 29.526 29.762 -2.057 0.000 1.792 38 H HN -0.208 nan 8.280 nan 0.000 0.563 39 P HA 0.116 nan 4.420 nan 0.000 0.230 39 P C -0.915 176.213 177.300 -0.286 0.000 1.791 39 P CA 0.020 63.092 63.100 -0.047 0.000 1.020 39 P CB 0.366 32.000 31.700 -0.110 0.000 1.977 40 V N 1.361 121.122 119.914 -0.255 0.000 2.668 40 V HA 0.234 4.355 4.120 0.002 0.000 0.304 40 V C 0.585 176.631 176.094 -0.081 0.000 1.071 40 V CA -0.742 61.397 62.300 -0.268 0.000 0.894 40 V CB 2.109 33.644 31.823 -0.480 0.000 1.008 40 V HN 0.405 nan 8.190 nan 0.000 0.425 41 S N 3.851 119.476 115.700 -0.125 0.000 2.585 41 S HA 0.307 4.778 4.470 0.002 0.000 0.273 41 S C 0.736 175.348 174.600 0.021 0.000 1.339 41 S CA -0.038 58.109 58.200 -0.089 0.000 1.028 41 S CB 0.730 63.836 63.200 -0.157 0.000 0.906 41 S HN 0.661 nan 8.310 nan 0.000 0.528 42 F N 2.024 121.884 119.950 -0.150 0.000 2.128 42 F HA 0.076 4.603 4.527 0.001 0.000 0.295 42 F C 1.501 177.158 175.800 -0.239 0.000 1.100 42 F CA 1.068 58.948 58.000 -0.199 0.000 1.260 42 F CB -0.571 38.202 39.000 -0.378 0.000 1.009 42 F HN 0.720 nan 8.300 nan 0.000 0.476 43 Y N -1.287 118.960 120.300 -0.088 0.000 2.201 43 Y HA -0.039 4.512 4.550 0.001 0.000 0.292 43 Y C 2.637 178.426 175.900 -0.186 0.000 1.119 43 Y CA 1.438 59.407 58.100 -0.219 0.000 1.127 43 Y CB -1.093 37.310 38.460 -0.095 0.000 1.019 43 Y HN 0.030 nan 8.280 nan 0.000 0.514 44 c N -1.044 117.586 118.600 0.050 0.000 2.780 44 c HA 0.471 5.042 4.570 0.002 0.000 0.267 44 c C 1.849 175.927 174.090 -0.019 0.000 1.266 44 c CA 0.375 56.720 56.329 0.027 0.000 1.709 44 c CB -0.643 41.925 42.510 0.096 0.000 1.975 44 c HN 0.844 nan 8.230 nan 0.000 0.582 45 G N 0.777 109.546 108.800 -0.052 0.000 2.176 45 G HA2 -0.251 3.710 3.960 0.002 0.000 0.252 45 G HA3 -0.251 3.710 3.960 0.002 0.000 0.252 45 G C -0.027 174.822 174.900 -0.084 0.000 1.024 45 G CA 0.193 45.254 45.100 -0.065 0.000 0.755 45 G HN 0.597 nan 8.290 nan 0.000 0.507 46 c N 0.317 118.856 118.600 -0.102 0.000 2.539 46 c HA 0.617 5.188 4.570 0.002 0.000 0.392 46 c C 0.934 174.915 174.090 -0.181 0.000 1.269 46 c CA -1.192 55.062 56.329 -0.125 0.000 2.250 46 c CB 0.742 43.170 42.510 -0.137 0.000 2.584 46 c HN 0.590 nan 8.230 nan 0.000 0.589 47 E N 0.764 120.857 120.200 -0.179 0.000 2.390 47 E HA 0.406 4.757 4.350 0.002 0.000 0.261 47 E C -0.699 175.728 176.600 -0.289 0.000 1.076 47 E CA 0.184 56.452 56.400 -0.221 0.000 0.905 47 E CB 0.604 30.199 29.700 -0.175 0.000 0.984 47 E HN 0.511 nan 8.360 nan 0.000 0.427 48 I N 1.840 122.176 120.570 -0.391 0.000 2.465 48 I HA 0.286 4.457 4.170 0.002 0.000 0.291 48 I C -0.117 175.659 176.117 -0.569 0.000 1.014 48 I CA -0.748 60.198 61.300 -0.590 0.000 1.093 48 I CB 1.862 39.257 38.000 -1.008 0.000 1.267 48 I HN 0.307 nan 8.210 nan 0.000 0.431 49 R N 6.028 126.253 120.500 -0.457 0.000 2.215 49 R HA 0.299 4.640 4.340 0.002 0.000 0.336 49 R C -1.513 174.613 176.300 -0.289 0.000 0.996 49 R CA -0.439 55.488 56.100 -0.288 0.000 0.847 49 R CB 0.626 30.832 30.300 -0.157 0.000 1.127 49 R HN 0.528 nan 8.270 nan 0.000 0.465 50 W N 3.505 124.791 121.300 -0.023 0.000 2.238 50 W HA 0.161 4.822 4.660 0.001 0.000 0.321 50 W C 0.255 176.773 176.519 -0.002 0.000 1.293 50 W CA -0.258 57.086 57.345 -0.002 0.000 1.204 50 W CB 0.877 30.351 29.460 0.024 0.000 1.167 50 W HN 0.446 nan 8.180 nan 0.000 0.553 51 Q N 3.156 123.113 119.800 0.262 0.000 2.406 51 Q HA 0.423 4.764 4.340 0.002 0.000 0.244 51 Q C 0.424 176.502 176.000 0.128 0.000 0.884 51 Q CA 0.357 56.246 55.803 0.143 0.000 0.813 51 Q CB 1.075 29.858 28.738 0.076 0.000 1.368 51 Q HN 0.751 nan 8.270 nan 0.000 0.439 52 G N 2.262 111.122 108.800 0.100 0.000 2.591 52 G HA2 -0.472 3.489 3.960 0.002 0.000 0.298 52 G HA3 -0.472 3.489 3.960 0.002 0.000 0.298 52 G C 0.470 175.424 174.900 0.090 0.000 1.195 52 G CA 0.604 45.748 45.100 0.074 0.000 0.989 52 G HN 0.899 nan 8.290 nan 0.000 0.551 53 K N 0.520 120.969 120.400 0.082 0.000 2.404 53 K HA 0.445 4.766 4.320 0.002 0.000 0.194 53 K C 1.000 177.711 176.600 0.186 0.000 1.023 53 K CA 1.786 58.121 56.287 0.081 0.000 1.094 53 K CB -0.023 32.500 32.500 0.038 0.000 0.841 53 K HN 0.756 nan 8.250 nan 0.000 0.523 54 K N -0.381 120.152 120.400 0.222 0.000 2.156 54 K HA 0.565 4.886 4.320 0.002 0.000 0.250 54 K C 0.016 176.827 176.600 0.352 0.000 0.955 54 K CA -0.801 55.630 56.287 0.240 0.000 0.855 54 K CB 2.046 34.619 32.500 0.121 0.000 1.101 54 K HN 0.220 nan 8.250 nan 0.000 0.434 55 G N 1.785 110.709 108.800 0.206 0.000 2.415 55 G HA2 0.574 4.535 3.960 0.002 0.000 0.327 55 G HA3 0.574 4.535 3.960 0.002 0.000 0.327 55 G C -0.608 174.150 174.900 -0.237 0.000 1.182 55 G CA -0.678 44.306 45.100 -0.193 0.000 0.924 55 G HN 0.475 nan 8.290 nan 0.000 0.470 56 I N 3.986 124.381 120.570 -0.292 0.000 2.390 56 I HA 0.280 4.451 4.170 0.002 0.000 0.283 56 I C -2.115 173.834 176.117 -0.280 0.000 1.016 56 I CA -2.222 58.946 61.300 -0.219 0.000 1.151 56 I CB 2.515 40.432 38.000 -0.139 0.000 1.293 56 I HN 0.253 nan 8.210 nan 0.000 0.458 57 P HA 0.062 nan 4.420 nan 0.000 0.279 57 P C -0.875 176.309 177.300 -0.193 0.000 1.239 57 P CA -0.220 62.717 63.100 -0.272 0.000 0.789 57 P CB 1.228 32.755 31.700 -0.289 0.000 0.933 58 D N 3.178 123.471 120.400 -0.178 0.000 2.422 58 D HA 0.093 4.734 4.640 0.002 0.000 0.227 58 D C 1.221 177.468 176.300 -0.087 0.000 1.190 58 D CA -0.211 53.718 54.000 -0.118 0.000 0.905 58 D CB -0.003 40.728 40.800 -0.114 0.000 1.034 58 D HN 0.211 nan 8.370 nan 0.000 0.507 59 L N 2.582 123.774 121.223 -0.053 0.000 2.141 59 L HA -0.133 4.208 4.340 0.002 0.000 0.209 59 L C 1.875 178.776 176.870 0.052 0.000 1.094 59 L CA 0.830 55.680 54.840 0.017 0.000 0.763 59 L CB -0.122 41.989 42.059 0.087 0.000 0.908 59 L HN 0.300 nan 8.230 nan 0.000 0.437 60 E N 0.244 120.455 120.200 0.019 0.000 2.110 60 E HA -0.191 4.160 4.350 0.002 0.000 0.193 60 E C 2.341 178.942 176.600 0.002 0.000 0.988 60 E CA 1.495 57.903 56.400 0.014 0.000 0.804 60 E CB -0.209 29.490 29.700 -0.001 0.000 0.745 60 E HN 0.495 nan 8.360 nan 0.000 0.458 61 S N -0.178 115.510 115.700 -0.019 0.000 2.400 61 S HA -0.199 4.272 4.470 0.002 0.000 0.232 61 S C 2.025 176.612 174.600 -0.022 0.000 1.025 61 S CA 1.156 59.336 58.200 -0.033 0.000 0.993 61 S CB -0.628 62.533 63.200 -0.064 0.000 0.808 61 S HN 0.527 nan 8.310 nan 0.000 0.478 62 c N -0.357 118.243 118.600 -0.001 0.000 3.255 62 c HA 0.803 5.374 4.570 0.002 0.000 0.282 62 c C 1.597 175.720 174.090 0.056 0.000 1.441 62 c CA -0.447 55.892 56.329 0.016 0.000 1.785 62 c CB -0.771 41.744 42.510 0.008 0.000 2.583 62 c HN 1.046 nan 8.230 nan 0.000 0.615 63 G N 0.855 109.688 108.800 0.056 0.000 2.249 63 G HA2 -0.327 3.634 3.960 0.002 0.000 0.273 63 G HA3 -0.327 3.634 3.960 0.002 0.000 0.273 63 G C -0.232 174.720 174.900 0.087 0.000 1.036 63 G CA 0.521 45.653 45.100 0.054 0.000 0.824 63 G HN 1.011 nan 8.290 nan 0.000 0.504 64 Y N 0.611 120.916 120.300 0.008 0.000 2.465 64 Y HA 0.418 4.969 4.550 0.001 0.000 0.331 64 Y C 0.686 176.614 175.900 0.046 0.000 1.102 64 Y CA 0.275 58.396 58.100 0.036 0.000 1.358 64 Y CB 0.735 39.207 38.460 0.020 0.000 1.213 64 Y HN 0.379 nan 8.280 nan 0.000 0.525 65 Q N 5.810 125.353 119.800 -0.428 0.000 2.347 65 Q HA 0.437 4.778 4.340 0.002 0.000 0.262 65 Q C -1.431 174.333 176.000 -0.393 0.000 0.980 65 Q CA -0.858 54.778 55.803 -0.278 0.000 0.867 65 Q CB 0.985 29.602 28.738 -0.202 0.000 1.242 65 Q HN 0.639 nan 8.270 nan 0.000 0.453 66 V N 5.797 125.685 119.914 -0.043 0.000 2.529 66 V HA -0.034 4.087 4.120 0.002 0.000 0.292 66 V C 1.260 177.364 176.094 0.017 0.000 1.028 66 V CA 0.546 62.913 62.300 0.111 0.000 1.074 66 V CB 0.507 32.433 31.823 0.172 0.000 0.958 66 V HN 0.884 nan 8.190 nan 0.000 0.481 67 R N 3.913 124.439 120.500 0.042 0.000 2.175 67 R HA 0.292 4.633 4.340 0.002 0.000 0.202 67 R C 1.379 177.696 176.300 0.029 0.000 1.018 67 R CA 0.324 56.413 56.100 -0.019 0.000 1.029 67 R CB 0.260 30.485 30.300 -0.126 0.000 0.959 67 R HN 0.567 nan 8.270 nan 0.000 0.480 68 K N -0.640 119.807 120.400 0.079 0.000 3.130 68 K HA 0.115 4.436 4.320 0.002 0.000 0.201 68 K C -0.629 176.013 176.600 0.070 0.000 1.981 68 K CA 0.069 56.393 56.287 0.062 0.000 1.473 68 K CB 0.656 33.191 32.500 0.059 0.000 2.283 68 K HN -0.035 nan 8.250 nan 0.000 0.609 69 Q N 2.025 121.886 119.800 0.103 0.000 2.571 69 Q HA 0.231 4.571 4.340 0.002 0.000 0.222 69 Q C -0.318 175.736 176.000 0.090 0.000 1.167 69 Q CA 0.016 55.871 55.803 0.086 0.000 0.966 69 Q CB 1.455 30.247 28.738 0.089 0.000 1.274 69 Q HN 0.253 nan 8.270 nan 0.000 0.552 70 E N 1.379 121.620 120.200 0.069 0.000 2.106 70 E HA -0.217 4.134 4.350 0.002 0.000 0.192 70 E C 1.405 178.033 176.600 0.047 0.000 0.984 70 E CA 1.106 57.544 56.400 0.064 0.000 0.806 70 E CB 0.148 29.876 29.700 0.046 0.000 0.750 70 E HN 0.633 nan 8.360 nan 0.000 0.458 71 N N 1.546 120.269 118.700 0.038 0.000 2.069 71 N HA -0.222 4.519 4.740 0.002 0.000 0.191 71 N C 1.610 177.134 175.510 0.024 0.000 1.031 71 N CA 1.309 54.376 53.050 0.028 0.000 0.852 71 N CB -0.463 38.041 38.487 0.027 0.000 1.018 71 N HN 0.066 nan 8.380 nan 0.000 0.423 72 R N 0.723 121.245 120.500 0.036 0.000 2.115 72 R HA 0.163 4.504 4.340 0.002 0.000 0.226 72 R C 2.257 178.560 176.300 0.005 0.000 1.100 72 R CA 1.106 57.224 56.100 0.030 0.000 0.980 72 R CB -1.060 29.274 30.300 0.056 0.000 0.875 72 R HN 0.466 nan 8.270 nan 0.000 0.445 73 A N 1.354 124.193 122.820 0.031 0.000 2.067 73 A HA -0.107 4.214 4.320 0.002 0.000 0.219 73 A C 2.127 179.667 177.584 -0.074 0.000 1.158 73 A CA 1.517 53.550 52.037 -0.008 0.000 0.661 73 A CB -0.358 18.724 19.000 0.137 0.000 0.801 73 A HN 0.406 nan 8.150 nan 0.000 0.452 74 S N -0.248 115.429 115.700 -0.038 0.000 2.561 74 S HA 0.060 4.531 4.470 0.002 0.000 0.225 74 S C 0.781 175.333 174.600 -0.080 0.000 0.977 74 S CA 0.116 58.286 58.200 -0.049 0.000 0.926 74 S CB -0.256 62.932 63.200 -0.019 0.000 0.769 74 S HN 0.759 nan 8.310 nan 0.000 0.533 75 R N -0.448 119.995 120.500 -0.096 0.000 2.774 75 R HA 0.572 4.913 4.340 0.002 0.000 0.272 75 R C -1.207 174.994 176.300 -0.165 0.000 1.000 75 R CA -1.058 54.976 56.100 -0.110 0.000 0.906 75 R CB 0.657 30.924 30.300 -0.056 0.000 1.227 75 R HN 0.052 nan 8.270 nan 0.000 0.468 76 I N 1.836 122.281 120.570 -0.208 0.000 2.474 76 I HA 0.216 4.387 4.170 0.002 0.000 0.287 76 I C 0.211 176.179 176.117 -0.249 0.000 1.048 76 I CA -0.013 61.112 61.300 -0.291 0.000 1.383 76 I CB 1.164 38.913 38.000 -0.419 0.000 1.412 76 I HN 0.684 nan 8.210 nan 0.000 0.531 77 E N 4.302 124.331 120.200 -0.286 0.000 2.288 77 E HA 0.286 4.637 4.350 0.002 0.000 0.268 77 E C -1.581 174.797 176.600 -0.370 0.000 0.885 77 E CA -0.611 55.663 56.400 -0.209 0.000 0.767 77 E CB 1.663 31.347 29.700 -0.026 0.000 1.220 77 E HN 0.343 nan 8.360 nan 0.000 0.427 78 W N 2.109 123.416 121.300 0.012 0.000 2.485 78 W HA 0.155 4.815 4.660 0.001 0.000 0.315 78 W C 0.506 177.032 176.519 0.011 0.000 1.304 78 W CA -0.129 57.197 57.345 -0.032 0.000 1.345 78 W CB 0.382 29.783 29.460 -0.098 0.000 1.368 78 W HN 0.419 nan 8.180 nan 0.000 0.497 79 E N 2.889 123.165 120.200 0.126 0.000 2.289 79 E HA 0.079 4.430 4.350 0.002 0.000 0.278 79 E C -1.003 175.692 176.600 0.159 0.000 1.032 79 E CA -0.297 56.206 56.400 0.170 0.000 0.854 79 E CB 0.346 30.142 29.700 0.161 0.000 1.046 79 E HN 0.373 nan 8.360 nan 0.000 0.409 80 H N 3.831 123.083 119.070 0.303 0.000 2.820 80 H HA 0.143 4.700 4.556 0.001 0.000 0.278 80 H C 0.979 176.485 175.328 0.297 0.000 1.142 80 H CA -0.466 55.764 56.048 0.303 0.000 1.346 80 H CB 0.886 30.845 29.762 0.329 0.000 1.438 80 H HN 0.401 nan 8.280 nan 0.000 0.473 81 V N 3.410 123.540 119.914 0.361 0.000 2.255 81 V HA -0.168 3.953 4.120 0.002 0.000 0.247 81 V C 0.783 177.145 176.094 0.446 0.000 1.051 81 V CA 1.117 63.678 62.300 0.435 0.000 1.018 81 V CB 0.007 32.008 31.823 0.296 0.000 0.641 81 V HN 0.411 nan 8.190 nan 0.000 0.445 82 V N 2.801 122.805 119.914 0.151 0.000 2.427 82 V HA 0.196 4.316 4.120 0.002 0.000 0.268 82 V C -2.195 174.046 176.094 0.244 0.000 1.046 82 V CA -1.501 60.763 62.300 -0.060 0.000 0.970 82 V CB 0.573 32.270 31.823 -0.210 0.000 1.001 82 V HN 0.352 nan 8.190 nan 0.000 0.476 83 P HA 0.139 nan 4.420 nan 0.000 0.269 83 P C 0.742 177.810 177.300 -0.387 0.000 1.209 83 P CA 0.000 63.144 63.100 0.073 0.000 0.776 83 P CB 0.813 32.579 31.700 0.110 0.000 0.876 84 A N 2.375 124.802 122.820 -0.654 0.000 1.940 84 A HA -0.234 4.087 4.320 0.002 0.000 0.221 84 A C 2.028 179.092 177.584 -0.868 0.000 1.190 84 A CA 1.996 53.275 52.037 -1.263 0.000 0.647 84 A CB -2.088 16.689 19.000 -0.373 0.000 0.821 84 A HN 0.766 nan 8.150 nan 0.000 0.457 85 W N 0.179 121.169 121.300 -0.517 0.000 2.338 85 W HA -0.237 4.424 4.660 0.001 0.000 0.304 85 W C 2.457 178.615 176.519 -0.602 0.000 1.212 85 W CA 2.120 59.074 57.345 -0.651 0.000 1.264 85 W CB -0.208 29.109 29.460 -0.238 0.000 1.142 85 W HN 0.521 nan 8.180 nan 0.000 0.512 86 Q N -0.274 119.456 119.800 -0.117 0.000 2.079 86 Q HA -0.228 4.113 4.340 0.002 0.000 0.200 86 Q C 2.106 178.024 176.000 -0.136 0.000 0.974 86 Q CA 2.193 57.965 55.803 -0.051 0.000 0.840 86 Q CB -0.675 28.163 28.738 0.166 0.000 0.898 86 Q HN 0.468 nan 8.270 nan 0.000 0.430 87 F N -2.418 117.434 119.950 -0.163 0.000 2.811 87 F HA 0.426 4.954 4.527 0.001 0.000 0.301 87 F C 1.282 176.935 175.800 -0.245 0.000 1.151 87 F CA 0.560 58.437 58.000 -0.205 0.000 1.412 87 F CB -0.306 38.554 39.000 -0.233 0.000 1.113 87 F HN 0.008 nan 8.300 nan 0.000 0.579 88 G N 0.058 108.589 108.800 -0.448 0.000 2.727 88 G HA2 -0.038 3.923 3.960 0.002 0.000 0.207 88 G HA3 -0.038 3.923 3.960 0.002 0.000 0.207 88 G C 1.445 175.799 174.900 -0.911 0.000 1.060 88 G CA 0.473 45.345 45.100 -0.381 0.000 0.814 88 G HN 0.555 nan 8.290 nan 0.000 0.576 89 H N 0.559 118.633 119.070 -1.660 0.000 2.456 89 H HA 0.019 4.576 4.556 0.001 0.000 0.296 89 H C 1.575 176.445 175.328 -0.764 0.000 1.079 89 H CA 1.193 56.153 56.048 -1.813 0.000 1.322 89 H CB -0.132 28.248 29.762 -2.303 0.000 1.388 89 H HN 0.260 nan 8.280 nan 0.000 0.538 90 Q N 0.946 120.083 119.800 -1.104 0.000 2.435 90 Q HA 0.165 4.506 4.340 0.002 0.000 0.207 90 Q C 0.906 176.721 176.000 -0.309 0.000 0.956 90 Q CA -0.008 55.392 55.803 -0.670 0.000 0.917 90 Q CB 0.292 28.654 28.738 -0.626 0.000 0.997 90 Q HN 0.487 nan 8.270 nan 0.000 0.497 91 L N 0.903 121.990 121.223 -0.226 0.000 2.461 91 L HA -0.063 4.278 4.340 0.002 0.000 0.272 91 L C 1.866 178.724 176.870 -0.020 0.000 1.197 91 L CA -0.123 54.675 54.840 -0.070 0.000 0.836 91 L CB 0.480 42.549 42.059 0.017 0.000 1.105 91 L HN -0.037 nan 8.230 nan 0.000 0.477 92 Q N 1.161 120.955 119.800 -0.010 0.000 2.124 92 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 92 Q C 2.222 178.233 176.000 0.018 0.000 0.977 92 Q CA 1.782 57.587 55.803 0.003 0.000 0.850 92 Q CB -0.785 27.951 28.738 -0.004 0.000 0.901 92 Q HN 1.063 nan 8.270 nan 0.000 0.429 93 c N -1.024 117.584 118.600 0.014 0.000 2.403 93 c HA -0.123 4.448 4.570 0.002 0.000 0.277 93 c C 2.192 176.274 174.090 -0.013 0.000 1.248 93 c CA 0.681 57.002 56.329 -0.014 0.000 1.762 93 c CB -1.694 40.794 42.510 -0.037 0.000 2.014 93 c HN 0.780 nan 8.230 nan 0.000 0.486 94 W N 1.660 122.856 121.300 -0.173 0.000 2.441 94 W HA 0.017 4.678 4.660 0.002 0.000 0.302 94 W C 2.540 178.996 176.519 -0.106 0.000 1.191 94 W CA 1.594 58.830 57.345 -0.183 0.000 1.327 94 W CB -0.755 28.570 29.460 -0.226 0.000 1.128 94 W HN 0.488 nan 8.180 nan 0.000 0.522 95 Q N 0.119 120.059 119.800 0.234 0.000 2.197 95 Q HA -0.263 4.078 4.340 0.002 0.000 0.207 95 Q C 2.081 178.123 176.000 0.070 0.000 0.984 95 Q CA 1.845 57.737 55.803 0.150 0.000 0.869 95 Q CB -0.260 28.521 28.738 0.073 0.000 0.906 95 Q HN 0.517 nan 8.270 nan 0.000 0.426 96 Q N -1.677 118.139 119.800 0.026 0.000 2.297 96 Q HA 0.048 4.389 4.340 0.002 0.000 0.203 96 Q C 1.212 177.182 176.000 -0.050 0.000 0.931 96 Q CA 0.965 56.762 55.803 -0.010 0.000 0.885 96 Q CB 0.725 29.455 28.738 -0.013 0.000 0.991 96 Q HN 0.361 nan 8.270 nan 0.000 0.498 97 G N -0.483 108.255 108.800 -0.102 0.000 4.750 97 G HA2 0.431 4.392 3.960 0.002 0.000 0.266 97 G HA3 0.431 4.392 3.960 0.002 0.000 0.266 97 G C 0.311 175.030 174.900 -0.300 0.000 1.000 97 G CA 0.052 45.057 45.100 -0.158 0.000 0.776 97 G HN 0.426 nan 8.290 nan 0.000 0.357 98 G N 0.562 109.081 108.800 -0.468 0.000 2.697 98 G HA2 -0.304 3.657 3.960 0.002 0.000 0.240 98 G HA3 -0.304 3.657 3.960 0.002 0.000 0.240 98 G C 0.866 175.086 174.900 -1.133 0.000 1.346 98 G CA 0.470 44.973 45.100 -0.994 0.000 0.887 98 G HN 0.584 nan 8.290 nan 0.000 0.569 99 R N 0.316 119.903 120.500 -1.521 0.000 2.096 99 R HA -0.144 4.197 4.340 0.002 0.000 0.240 99 R C 2.614 178.564 176.300 -0.582 0.000 1.139 99 R CA 2.370 57.793 56.100 -1.128 0.000 0.952 99 R CB -0.380 29.488 30.300 -0.720 0.000 0.854 99 R HN 0.600 nan 8.270 nan 0.000 0.436 100 K N -0.078 120.080 120.400 -0.403 0.000 2.097 100 K HA -0.200 4.120 4.320 0.002 0.000 0.206 100 K C 1.875 178.360 176.600 -0.191 0.000 1.049 100 K CA 1.819 57.978 56.287 -0.214 0.000 0.933 100 K CB -0.167 32.241 32.500 -0.153 0.000 0.717 100 K HN 0.124 nan 8.250 nan 0.000 0.442 101 N N 0.429 118.984 118.700 -0.242 0.000 2.084 101 N HA -0.153 4.588 4.740 0.002 0.000 0.190 101 N C 1.521 176.931 175.510 -0.167 0.000 1.030 101 N CA 1.797 54.741 53.050 -0.176 0.000 0.849 101 N CB -0.465 37.916 38.487 -0.176 0.000 1.012 101 N HN 0.261 nan 8.380 nan 0.000 0.423 102 c N -0.590 117.838 118.600 -0.287 0.000 2.429 102 c HA -0.050 4.521 4.570 0.002 0.000 0.277 102 c C 2.565 176.606 174.090 -0.082 0.000 1.262 102 c CA 1.296 57.453 56.329 -0.287 0.000 1.733 102 c CB -1.425 40.612 42.510 -0.789 0.000 2.010 102 c HN 0.534 nan 8.230 nan 0.000 0.483 103 T N -0.031 114.478 114.554 -0.074 0.000 2.803 103 T HA -0.202 4.149 4.350 0.002 0.000 0.269 103 T C 1.996 176.748 174.700 0.086 0.000 1.052 103 T CA 1.376 63.554 62.100 0.131 0.000 1.136 103 T CB -0.246 68.693 68.868 0.119 0.000 0.864 103 T HN 0.606 nan 8.240 nan 0.000 0.467 104 R N 0.065 120.577 120.500 0.019 0.000 2.112 104 R HA 0.053 4.394 4.340 0.002 0.000 0.216 104 R C 1.806 178.119 176.300 0.021 0.000 1.080 104 R CA 1.032 57.142 56.100 0.017 0.000 0.996 104 R CB 0.051 30.345 30.300 -0.011 0.000 0.902 104 R HN 0.143 nan 8.270 nan 0.000 0.449 105 T N -0.846 113.715 114.554 0.011 0.000 3.069 105 T HA 0.136 4.487 4.350 0.002 0.000 0.252 105 T C -0.331 174.391 174.700 0.036 0.000 1.053 105 T CA 0.258 62.364 62.100 0.011 0.000 0.964 105 T CB 0.398 69.258 68.868 -0.013 0.000 1.005 105 T HN 0.011 nan 8.240 nan 0.000 0.532 106 S N 1.187 116.929 115.700 0.070 0.000 2.461 106 S HA 0.359 4.830 4.470 0.002 0.000 0.216 106 S C -2.394 172.287 174.600 0.134 0.000 1.201 106 S CA -1.182 57.082 58.200 0.107 0.000 1.171 106 S CB 1.103 64.391 63.200 0.146 0.000 1.169 106 S HN -0.107 nan 8.310 nan 0.000 0.456 107 P HA -0.210 nan 4.420 nan 0.000 0.216 107 P C 1.408 178.743 177.300 0.059 0.000 1.154 107 P CA 1.446 64.587 63.100 0.068 0.000 0.865 107 P CB 0.098 31.825 31.700 0.045 0.000 0.789 108 E N -1.307 118.931 120.200 0.063 0.000 2.077 108 E HA -0.228 4.123 4.350 0.002 0.000 0.193 108 E C 1.983 178.582 176.600 -0.001 0.000 0.989 108 E CA 0.906 57.324 56.400 0.030 0.000 0.800 108 E CB -1.366 28.359 29.700 0.042 0.000 0.746 108 E HN 0.191 nan 8.360 nan 0.000 0.452 109 F N 2.680 122.619 119.950 -0.018 0.000 2.134 109 F HA -0.127 4.401 4.527 0.002 0.000 0.299 109 F C 1.888 177.687 175.800 -0.001 0.000 1.097 109 F CA 1.682 59.690 58.000 0.013 0.000 1.264 109 F CB -0.221 38.831 39.000 0.085 0.000 1.001 109 F HN -0.082 nan 8.300 nan 0.000 0.479 110 N N 0.519 119.246 118.700 0.045 0.000 2.166 110 N HA -0.234 4.507 4.740 0.002 0.000 0.186 110 N C 1.917 177.348 175.510 -0.132 0.000 1.019 110 N CA 1.396 54.434 53.050 -0.021 0.000 0.856 110 N CB -0.696 37.856 38.487 0.109 0.000 0.993 110 N HN 0.545 nan 8.380 nan 0.000 0.426 111 Q N 0.263 119.987 119.800 -0.128 0.000 2.084 111 Q HA -0.055 4.286 4.340 0.002 0.000 0.202 111 Q C 1.983 177.806 176.000 -0.294 0.000 0.978 111 Q CA 1.193 56.922 55.803 -0.123 0.000 0.844 111 Q CB 0.030 28.737 28.738 -0.052 0.000 0.898 111 Q HN 0.346 nan 8.270 nan 0.000 0.426 112 M N -0.031 119.198 119.600 -0.619 0.000 2.132 112 M HA -0.164 4.317 4.480 0.002 0.000 0.263 112 M C 2.106 177.788 176.300 -1.030 0.000 1.065 112 M CA 1.447 56.085 55.300 -1.104 0.000 1.122 112 M CB -0.230 31.499 32.600 -1.452 0.000 1.365 112 M HN 0.278 nan 8.290 nan 0.000 0.411 113 E N 0.332 120.042 120.200 -0.817 0.000 2.150 113 E HA -0.146 4.205 4.350 0.002 0.000 0.193 113 E C 1.583 178.202 176.600 0.033 0.000 0.985 113 E CA 1.171 57.305 56.400 -0.443 0.000 0.814 113 E CB 0.135 29.521 29.700 -0.522 0.000 0.752 113 E HN 0.477 nan 8.360 nan 0.000 0.466 114 A N 0.646 123.463 122.820 -0.005 0.000 2.238 114 A HA -0.010 4.311 4.320 0.002 0.000 0.210 114 A C 0.643 178.264 177.584 0.061 0.000 1.179 114 A CA -0.139 51.978 52.037 0.134 0.000 0.827 114 A CB 0.167 19.231 19.000 0.107 0.000 0.856 114 A HN 0.138 nan 8.150 nan 0.000 0.488 115 D N 0.709 121.120 120.400 0.019 0.000 2.389 115 D HA 0.110 4.751 4.640 0.002 0.000 0.263 115 D C 0.957 177.288 176.300 0.053 0.000 1.255 115 D CA 0.113 54.163 54.000 0.083 0.000 0.914 115 D CB 0.475 41.394 40.800 0.198 0.000 1.116 115 D HN 0.310 nan 8.370 nan 0.000 0.502 116 L N 4.090 125.270 121.223 -0.072 0.000 2.275 116 L HA -0.159 4.182 4.340 0.002 0.000 0.215 116 L C 2.140 178.922 176.870 -0.147 0.000 1.119 116 L CA 0.548 55.299 54.840 -0.149 0.000 0.790 116 L CB -0.324 41.589 42.059 -0.243 0.000 0.919 116 L HN 0.536 nan 8.230 nan 0.000 0.443 117 H N -0.740 118.299 119.070 -0.052 0.000 2.421 117 H HA -0.141 4.416 4.556 0.002 0.000 0.298 117 H C 1.674 176.994 175.328 -0.013 0.000 1.087 117 H CA 1.407 57.370 56.048 -0.142 0.000 1.330 117 H CB -0.103 29.369 29.762 -0.483 0.000 1.388 117 H HN 0.317 nan 8.280 nan 0.000 0.526 118 N N 0.134 118.951 118.700 0.196 0.000 2.336 118 N HA 0.036 4.777 4.740 0.002 0.000 0.189 118 N C -0.455 175.151 175.510 0.161 0.000 1.113 118 N CA 0.025 53.196 53.050 0.202 0.000 0.858 118 N CB 0.193 38.822 38.487 0.238 0.000 0.970 118 N HN 0.114 nan 8.380 nan 0.000 0.471 119 L N 0.654 121.946 121.223 0.114 0.000 2.305 119 L HA 0.463 4.804 4.340 0.002 0.000 0.284 119 L C -0.195 176.792 176.870 0.195 0.000 1.013 119 L CA -0.664 54.257 54.840 0.135 0.000 0.819 119 L CB 1.736 43.833 42.059 0.064 0.000 1.227 119 L HN 0.048 nan 8.230 nan 0.000 0.417 120 T N 0.379 114.994 114.554 0.101 0.000 2.903 120 T HA 0.617 4.968 4.350 0.002 0.000 0.299 120 T C -3.009 171.490 174.700 -0.335 0.000 1.093 120 T CA -2.273 59.745 62.100 -0.137 0.000 1.002 120 T CB 2.398 70.810 68.868 -0.760 0.000 1.127 120 T HN 0.203 nan 8.240 nan 0.000 0.488 121 P HA 0.545 nan 4.420 nan 0.000 0.292 121 P C -1.061 175.998 177.300 -0.402 0.000 1.326 121 P CA -0.276 62.282 63.100 -0.903 0.000 0.787 121 P CB 0.811 31.999 31.700 -0.853 0.000 0.903 122 A N 4.832 127.457 122.820 -0.326 0.000 2.356 122 A HA 0.604 4.925 4.320 0.002 0.000 0.323 122 A C 0.114 177.599 177.584 -0.165 0.000 1.119 122 A CA -1.139 50.840 52.037 -0.095 0.000 0.790 122 A CB 0.702 19.790 19.000 0.146 0.000 1.273 122 A HN 0.471 nan 8.150 nan 0.000 0.452 123 I N 2.120 122.594 120.570 -0.160 0.000 2.741 123 I HA -0.024 4.147 4.170 0.002 0.000 0.288 123 I C 1.769 177.801 176.117 -0.142 0.000 1.192 123 I CA 0.599 61.745 61.300 -0.256 0.000 1.426 123 I CB 0.778 38.474 38.000 -0.508 0.000 1.367 123 I HN 0.901 nan 8.210 nan 0.000 0.563 124 G N 4.518 113.245 108.800 -0.121 0.000 2.442 124 G HA2 -0.254 3.707 3.960 0.002 0.000 0.219 124 G HA3 -0.254 3.707 3.960 0.002 0.000 0.219 124 G C 1.400 176.309 174.900 0.016 0.000 1.141 124 G CA 0.627 45.703 45.100 -0.040 0.000 0.763 124 G HN 0.811 nan 8.290 nan 0.000 0.554 125 E N -0.067 120.150 120.200 0.028 0.000 2.058 125 E HA -0.135 4.215 4.350 0.002 0.000 0.194 125 E C 2.630 179.314 176.600 0.140 0.000 0.997 125 E CA 1.338 57.819 56.400 0.135 0.000 0.801 125 E CB -0.120 29.735 29.700 0.258 0.000 0.746 125 E HN 0.255 nan 8.360 nan 0.000 0.450 126 V N 1.562 121.499 119.914 0.038 0.000 2.295 126 V HA -0.282 3.839 4.120 0.002 0.000 0.246 126 V C 2.332 178.412 176.094 -0.022 0.000 1.049 126 V CA 2.014 64.257 62.300 -0.094 0.000 1.024 126 V CB -0.935 30.751 31.823 -0.228 0.000 0.648 126 V HN 0.383 nan 8.190 nan 0.000 0.447 127 N N 1.103 119.836 118.700 0.055 0.000 2.036 127 N HA -0.165 4.576 4.740 0.002 0.000 0.195 127 N C 1.862 177.411 175.510 0.064 0.000 1.037 127 N CA 2.211 55.323 53.050 0.104 0.000 0.855 127 N CB -0.797 37.757 38.487 0.111 0.000 1.033 127 N HN 0.396 nan 8.380 nan 0.000 0.423 128 G N -0.151 108.690 108.800 0.068 0.000 2.421 128 G HA2 -0.269 3.692 3.960 0.002 0.000 0.216 128 G HA3 -0.269 3.692 3.960 0.002 0.000 0.216 128 G C 1.568 176.497 174.900 0.048 0.000 1.171 128 G CA 0.845 45.983 45.100 0.062 0.000 0.775 128 G HN 0.345 nan 8.290 nan 0.000 0.543 129 N N 0.305 119.072 118.700 0.112 0.000 2.106 129 N HA -0.072 4.669 4.740 0.002 0.000 0.188 129 N C 2.166 177.622 175.510 -0.089 0.000 1.029 129 N CA 0.673 53.850 53.050 0.213 0.000 0.848 129 N CB -0.440 38.261 38.487 0.357 0.000 1.007 129 N HN 0.176 nan 8.380 nan 0.000 0.423 130 R N 1.588 122.004 120.500 -0.140 0.000 2.120 130 R HA -0.091 4.250 4.340 0.002 0.000 0.234 130 R C 0.994 176.968 176.300 -0.543 0.000 1.123 130 R CA 0.934 56.871 56.100 -0.271 0.000 0.975 130 R CB -0.367 29.856 30.300 -0.128 0.000 0.866 130 R HN 0.205 nan 8.270 nan 0.000 0.446 131 S N 0.187 115.672 115.700 -0.358 0.000 4.059 131 S HA -0.324 4.147 4.470 0.002 0.000 0.624 131 S C 0.346 174.842 174.600 -0.173 0.000 2.019 131 S CA 2.013 60.015 58.200 -0.330 0.000 4.197 131 S CB -1.497 61.324 63.200 -0.630 0.000 0.215 131 S HN 0.777 nan 8.310 nan 0.000 0.609 132 N N 1.056 119.673 118.700 -0.137 0.000 2.238 132 N HA 0.306 5.047 4.740 0.002 0.000 0.222 132 N C -0.340 175.231 175.510 0.102 0.000 1.133 132 N CA -0.219 52.836 53.050 0.008 0.000 0.854 132 N CB -0.274 38.218 38.487 0.009 0.000 1.041 132 N HN 0.290 nan 8.380 nan 0.000 0.510 133 F N 1.511 121.398 119.950 -0.105 0.000 2.608 133 F HA 0.141 4.669 4.527 0.001 0.000 0.380 133 F C 1.135 176.798 175.800 -0.228 0.000 1.083 133 F CA -1.202 56.716 58.000 -0.138 0.000 1.266 133 F CB -0.154 38.787 39.000 -0.099 0.000 1.076 133 F HN -0.095 nan 8.300 nan 0.000 0.574 134 S N 3.505 119.219 115.700 0.024 0.000 2.568 134 S HA 0.223 4.694 4.470 0.002 0.000 0.282 134 S C -0.246 174.310 174.600 -0.074 0.000 1.338 134 S CA -0.477 57.692 58.200 -0.052 0.000 1.045 134 S CB 0.090 63.294 63.200 0.007 0.000 0.873 134 S HN 0.226 nan 8.310 nan 0.000 0.516 135 F N 1.837 121.872 119.950 0.141 0.000 2.429 135 F HA 0.469 4.997 4.527 0.002 0.000 0.348 135 F C 1.097 176.936 175.800 0.065 0.000 1.109 135 F CA -0.020 58.071 58.000 0.152 0.000 1.232 135 F CB 0.744 39.873 39.000 0.214 0.000 1.157 135 F HN 0.475 nan 8.300 nan 0.000 0.564 136 S N 1.033 116.979 115.700 0.410 0.000 2.705 136 S HA 0.643 5.114 4.470 0.002 0.000 0.280 136 S C -1.547 173.248 174.600 0.325 0.000 1.174 136 S CA -0.819 57.556 58.200 0.290 0.000 0.823 136 S CB 1.642 65.087 63.200 0.409 0.000 1.162 136 S HN 0.655 nan 8.310 nan 0.000 0.487 137 Q N 0.477 120.456 119.800 0.298 0.000 2.397 137 Q HA 0.774 5.115 4.340 0.002 0.000 0.275 137 Q C -1.431 174.725 176.000 0.259 0.000 1.090 137 Q CA -0.965 54.935 55.803 0.160 0.000 0.809 137 Q CB 1.761 30.683 28.738 0.308 0.000 1.362 137 Q HN 0.738 nan 8.270 nan 0.000 0.431 138 W N 0.341 121.717 121.300 0.127 0.000 3.042 138 W HA 0.538 5.199 4.660 0.002 0.000 0.342 138 W C -1.548 175.012 176.519 0.068 0.000 1.240 138 W CA -0.892 56.502 57.345 0.081 0.000 1.166 138 W CB 0.885 30.378 29.460 0.056 0.000 1.469 138 W HN 0.709 nan 8.180 nan 0.000 0.579 139 N N 0.544 119.462 118.700 0.363 0.000 2.476 139 N HA 0.478 5.219 4.740 0.002 0.000 0.275 139 N C 0.568 176.262 175.510 0.307 0.000 1.190 139 N CA 0.944 54.131 53.050 0.229 0.000 0.977 139 N CB 1.285 39.864 38.487 0.153 0.000 1.200 139 N HN 1.162 nan 8.380 nan 0.000 0.515 140 G N 0.952 109.864 108.800 0.187 0.000 2.645 140 G HA2 -0.214 3.747 3.960 0.002 0.000 0.246 140 G HA3 -0.214 3.747 3.960 0.002 0.000 0.246 140 G C -0.690 174.345 174.900 0.225 0.000 1.322 140 G CA -0.413 44.785 45.100 0.164 0.000 0.898 140 G HN 0.528 nan 8.290 nan 0.000 0.573 141 I N 1.275 121.951 120.570 0.176 0.000 2.355 141 I HA 0.512 4.683 4.170 0.002 0.000 0.288 141 I C -0.254 175.958 176.117 0.159 0.000 0.999 141 I CA -0.065 61.345 61.300 0.183 0.000 1.163 141 I CB 1.353 39.409 38.000 0.093 0.000 1.316 141 I HN 0.621 nan 8.210 nan 0.000 0.454 142 D N 4.524 125.065 120.400 0.235 0.000 3.220 142 D HA 0.537 5.178 4.640 0.002 0.000 0.309 142 D C -0.231 176.078 176.300 0.015 0.000 1.276 142 D CA -0.012 53.986 54.000 -0.004 0.000 0.736 142 D CB 0.561 41.163 40.800 -0.331 0.000 1.304 142 D HN 0.825 nan 8.370 nan 0.000 0.582 143 G N -0.670 108.189 108.800 0.098 0.000 2.316 143 G HA2 0.381 4.342 3.960 0.002 0.000 0.296 143 G HA3 0.381 4.342 3.960 0.002 0.000 0.296 143 G C -0.652 174.272 174.900 0.040 0.000 1.399 143 G CA -0.229 44.919 45.100 0.080 0.000 0.833 143 G HN 0.580 nan 8.290 nan 0.000 0.565 144 V N -0.899 118.996 119.914 -0.031 0.000 2.963 144 V HA 0.741 4.862 4.120 0.002 0.000 0.306 144 V C 0.621 176.571 176.094 -0.241 0.000 1.077 144 V CA 0.794 63.017 62.300 -0.128 0.000 1.124 144 V CB 0.774 32.521 31.823 -0.126 0.000 0.987 144 V HN 1.653 nan 8.190 nan 0.000 0.487 145 T N 1.040 115.372 114.554 -0.371 0.000 2.916 145 T HA 0.683 5.034 4.350 0.002 0.000 0.292 145 T C -0.809 173.537 174.700 -0.590 0.000 1.064 145 T CA -0.445 61.466 62.100 -0.315 0.000 1.011 145 T CB 1.753 70.553 68.868 -0.114 0.000 1.152 145 T HN 0.622 nan 8.240 nan 0.000 0.510 146 Y N 0.538 120.753 120.300 -0.142 0.000 2.634 146 Y HA 0.531 5.082 4.550 0.001 0.000 0.292 146 Y C 1.608 177.312 175.900 -0.326 0.000 0.996 146 Y CA -0.133 57.771 58.100 -0.326 0.000 1.165 146 Y CB 0.356 38.633 38.460 -0.304 0.000 1.194 146 Y HN 1.368 nan 8.280 nan 0.000 0.585 147 G N 0.582 109.304 108.800 -0.130 0.000 2.565 147 G HA2 -0.355 3.606 3.960 0.002 0.000 0.295 147 G HA3 -0.355 3.606 3.960 0.002 0.000 0.295 147 G C 1.103 175.983 174.900 -0.033 0.000 1.165 147 G CA 0.602 45.650 45.100 -0.088 0.000 0.977 147 G HN 0.256 nan 8.290 nan 0.000 0.546 148 Q N -0.237 119.554 119.800 -0.015 0.000 2.311 148 Q HA 0.056 4.397 4.340 0.002 0.000 0.203 148 Q C 1.821 177.834 176.000 0.022 0.000 0.954 148 Q CA 0.939 56.745 55.803 0.005 0.000 0.885 148 Q CB -0.577 28.166 28.738 0.009 0.000 0.963 148 Q HN 0.668 nan 8.270 nan 0.000 0.471 149 c N 2.319 120.950 118.600 0.051 0.000 2.629 149 c HA 0.068 4.639 4.570 0.002 0.000 0.410 149 c C 1.110 175.243 174.090 0.071 0.000 1.339 149 c CA -0.334 56.043 56.329 0.081 0.000 1.810 149 c CB -0.058 42.561 42.510 0.181 0.000 2.549 149 c HN 0.374 nan 8.230 nan 0.000 0.589 150 E N 3.186 123.400 120.200 0.023 0.000 2.489 150 E HA 0.076 4.426 4.350 0.002 0.000 0.193 150 E C 0.389 176.986 176.600 -0.006 0.000 1.057 150 E CA -0.028 56.369 56.400 -0.004 0.000 0.866 150 E CB -0.105 29.563 29.700 -0.055 0.000 0.916 150 E HN 0.810 nan 8.360 nan 0.000 0.500 151 M N 1.464 121.082 119.600 0.031 0.000 2.252 151 M HA -0.005 4.476 4.480 0.002 0.000 0.333 151 M C -0.580 175.820 176.300 0.168 0.000 1.111 151 M CA 0.891 56.196 55.300 0.008 0.000 1.140 151 M CB 0.460 32.977 32.600 -0.139 0.000 1.538 151 M HN -0.093 nan 8.290 nan 0.000 0.448 152 Q N 2.930 122.786 119.800 0.093 0.000 2.356 152 Q HA 0.649 4.990 4.340 0.002 0.000 0.270 152 Q C -1.656 174.504 176.000 0.266 0.000 1.058 152 Q CA -1.000 54.935 55.803 0.220 0.000 0.802 152 Q CB 2.638 31.529 28.738 0.256 0.000 1.303 152 Q HN 0.554 nan 8.270 nan 0.000 0.444 153 V N 2.557 122.595 119.914 0.208 0.000 2.444 153 V HA 0.287 4.408 4.120 0.002 0.000 0.294 153 V C -0.601 175.403 176.094 -0.151 0.000 1.022 153 V CA -0.844 61.487 62.300 0.052 0.000 0.850 153 V CB 1.722 33.466 31.823 -0.132 0.000 0.992 153 V HN 0.655 nan 8.190 nan 0.000 0.426 154 N N 3.970 122.649 118.700 -0.035 0.000 2.527 154 N HA 0.298 5.039 4.740 0.002 0.000 0.236 154 N C 0.466 175.866 175.510 -0.183 0.000 0.999 154 N CA -0.315 52.646 53.050 -0.150 0.000 0.935 154 N CB 0.763 39.113 38.487 -0.229 0.000 1.132 154 N HN 0.449 nan 8.380 nan 0.000 0.511 155 F N 2.314 122.314 119.950 0.083 0.000 2.186 155 F HA 0.002 4.530 4.527 0.002 0.000 0.299 155 F C 2.318 178.070 175.800 -0.081 0.000 1.090 155 F CA 0.877 58.942 58.000 0.108 0.000 1.307 155 F CB -0.018 39.075 39.000 0.155 0.000 1.019 155 F HN 0.463 nan 8.300 nan 0.000 0.489 156 K N 0.336 120.786 120.400 0.083 0.000 2.057 156 K HA -0.152 4.168 4.320 0.002 0.000 0.207 156 K C 1.529 178.046 176.600 -0.138 0.000 1.049 156 K CA 1.505 57.778 56.287 -0.024 0.000 0.931 156 K CB 0.009 32.491 32.500 -0.029 0.000 0.714 156 K HN 0.117 nan 8.250 nan 0.000 0.440 157 E N 0.453 120.522 120.200 -0.218 0.000 2.479 157 E HA 0.010 4.361 4.350 0.002 0.000 0.193 157 E C -0.338 176.017 176.600 -0.409 0.000 1.049 157 E CA 0.063 56.301 56.400 -0.269 0.000 0.870 157 E CB 0.329 29.865 29.700 -0.273 0.000 0.944 157 E HN 0.246 nan 8.360 nan 0.000 0.492 158 R N 1.090 121.176 120.500 -0.690 0.000 3.333 158 R HA -0.128 4.213 4.340 0.002 0.000 0.256 158 R C -0.180 175.534 176.300 -0.976 0.000 1.010 158 R CA 1.019 56.237 56.100 -1.470 0.000 0.680 158 R CB -2.606 27.154 30.300 -0.900 0.000 1.102 158 R HN 0.286 nan 8.270 nan 0.000 0.440 159 T N -3.008 111.219 114.554 -0.545 0.000 2.906 159 T HA 0.863 5.214 4.350 0.002 0.000 0.295 159 T C -0.525 174.346 174.700 0.286 0.000 1.075 159 T CA -0.365 61.719 62.100 -0.026 0.000 1.005 159 T CB 2.767 71.672 68.868 0.061 0.000 1.136 159 T HN 0.400 nan 8.240 nan 0.000 0.498 160 A N 2.319 125.385 122.820 0.409 0.000 2.427 160 A HA 0.720 5.041 4.320 0.002 0.000 0.298 160 A C -0.658 177.140 177.584 0.356 0.000 1.036 160 A CA -0.877 51.401 52.037 0.402 0.000 0.701 160 A CB 1.612 20.782 19.000 0.284 0.000 1.250 160 A HN 1.081 nan 8.150 nan 0.000 0.412 161 M N 5.561 125.150 119.600 -0.018 0.000 2.088 161 M HA 0.463 4.944 4.480 0.002 0.000 0.346 161 M C -2.557 173.659 176.300 -0.139 0.000 1.111 161 M CA -1.980 53.144 55.300 -0.294 0.000 1.017 161 M CB 1.756 33.681 32.600 -1.124 0.000 1.568 161 M HN 0.454 nan 8.290 nan 0.000 0.445 162 P HA 0.490 nan 4.420 nan 0.000 0.279 162 P C -2.912 174.205 177.300 -0.305 0.000 1.252 162 P CA -1.569 61.423 63.100 -0.180 0.000 0.811 162 P CB 0.017 31.559 31.700 -0.264 0.000 1.035 163 P HA 0.113 nan 4.420 nan 0.000 0.270 163 P C 1.014 178.033 177.300 -0.468 0.000 1.223 163 P CA 0.092 63.019 63.100 -0.288 0.000 0.785 163 P CB 0.317 31.904 31.700 -0.188 0.000 0.923 164 E N 1.383 121.312 120.200 -0.452 0.000 2.130 164 E HA -0.288 4.063 4.350 0.002 0.000 0.196 164 E C 1.828 178.043 176.600 -0.642 0.000 0.998 164 E CA 1.217 57.228 56.400 -0.648 0.000 0.806 164 E CB -0.213 29.300 29.700 -0.311 0.000 0.738 164 E HN 0.485 nan 8.360 nan 0.000 0.459 165 R N 0.448 120.710 120.500 -0.397 0.000 2.241 165 R HA -0.031 4.310 4.340 0.002 0.000 0.224 165 R C 1.797 177.836 176.300 -0.435 0.000 1.101 165 R CA 1.362 57.271 56.100 -0.318 0.000 0.995 165 R CB -0.089 30.086 30.300 -0.209 0.000 0.870 165 R HN 0.068 nan 8.270 nan 0.000 0.463 166 A N 0.773 123.227 122.820 -0.610 0.000 2.288 166 A HA 0.224 4.545 4.320 0.002 0.000 0.216 166 A C 1.823 179.026 177.584 -0.634 0.000 1.199 166 A CA -0.325 51.230 52.037 -0.803 0.000 0.891 166 A CB 0.069 18.432 19.000 -1.062 0.000 0.923 166 A HN 0.241 nan 8.150 nan 0.000 0.500 167 R N -0.123 119.862 120.500 -0.859 0.000 2.091 167 R HA -0.115 4.226 4.340 0.002 0.000 0.238 167 R C 2.302 178.388 176.300 -0.356 0.000 1.136 167 R CA 1.454 56.936 56.100 -1.030 0.000 0.959 167 R CB -0.471 28.615 30.300 -2.024 0.000 0.856 167 R HN 0.486 nan 8.270 nan 0.000 0.437 168 G N 0.621 109.285 108.800 -0.227 0.000 2.421 168 G HA2 -0.256 3.705 3.960 0.002 0.000 0.216 168 G HA3 -0.256 3.705 3.960 0.002 0.000 0.216 168 G C 1.561 176.545 174.900 0.139 0.000 1.171 168 G CA 0.755 45.914 45.100 0.099 0.000 0.775 168 G HN 0.410 nan 8.290 nan 0.000 0.543 169 A N 0.798 123.683 122.820 0.109 0.000 1.908 169 A HA 0.004 4.325 4.320 0.002 0.000 0.218 169 A C 2.414 180.193 177.584 0.325 0.000 1.181 169 A CA 1.375 53.553 52.037 0.234 0.000 0.627 169 A CB -0.407 18.819 19.000 0.376 0.000 0.818 169 A HN 0.382 nan 8.150 nan 0.000 0.445 170 I N -0.274 120.494 120.570 0.330 0.000 2.127 170 I HA -0.340 3.831 4.170 0.002 0.000 0.241 170 I C 3.038 179.432 176.117 0.462 0.000 1.075 170 I CA 1.217 62.769 61.300 0.419 0.000 1.334 170 I CB -0.464 37.659 38.000 0.204 0.000 1.040 170 I HN 0.385 nan 8.210 nan 0.000 0.405 171 A N 0.850 123.897 122.820 0.379 0.000 1.873 171 A HA -0.253 4.068 4.320 0.002 0.000 0.218 171 A C 2.380 180.096 177.584 0.221 0.000 1.193 171 A CA 1.885 54.107 52.037 0.309 0.000 0.629 171 A CB -0.697 18.506 19.000 0.337 0.000 0.826 171 A HN 0.352 nan 8.150 nan 0.000 0.447 172 R N -1.172 119.454 120.500 0.210 0.000 2.148 172 R HA -0.051 4.290 4.340 0.002 0.000 0.227 172 R C 2.154 178.564 176.300 0.182 0.000 1.103 172 R CA 1.574 57.771 56.100 0.161 0.000 0.983 172 R CB -0.485 29.936 30.300 0.201 0.000 0.874 172 R HN 0.571 nan 8.270 nan 0.000 0.451 173 T N -0.080 114.630 114.554 0.259 0.000 2.812 173 T HA -0.111 4.240 4.350 0.002 0.000 0.264 173 T C 1.323 176.191 174.700 0.280 0.000 1.042 173 T CA 1.095 63.366 62.100 0.285 0.000 1.140 173 T CB -0.288 68.751 68.868 0.285 0.000 0.870 173 T HN 0.200 nan 8.240 nan 0.000 0.445 174 Y N 1.410 121.818 120.300 0.181 0.000 2.181 174 Y HA -0.000 4.550 4.550 0.001 0.000 0.288 174 Y C 2.218 178.110 175.900 -0.012 0.000 1.146 174 Y CA 0.889 59.071 58.100 0.137 0.000 1.164 174 Y CB -0.509 38.043 38.460 0.154 0.000 0.982 174 Y HN 0.122 nan 8.280 nan 0.000 0.515 175 L N -1.741 119.452 121.223 -0.050 0.000 2.046 175 L HA -0.257 4.084 4.340 0.002 0.000 0.208 175 L C 2.288 178.900 176.870 -0.429 0.000 1.077 175 L CA 1.562 56.087 54.840 -0.524 0.000 0.747 175 L CB -0.812 40.489 42.059 -1.263 0.000 0.896 175 L HN 0.274 nan 8.230 nan 0.000 0.432 176 Y N 0.383 120.546 120.300 -0.228 0.000 2.097 176 Y HA -0.302 4.248 4.550 0.001 0.000 0.282 176 Y C 2.665 178.582 175.900 0.027 0.000 1.152 176 Y CA 1.696 59.860 58.100 0.106 0.000 1.136 176 Y CB -0.106 38.413 38.460 0.099 0.000 0.975 176 Y HN 0.010 nan 8.280 nan 0.000 0.498 177 M N -0.458 119.084 119.600 -0.096 0.000 2.159 177 M HA -0.191 4.290 4.480 0.002 0.000 0.263 177 M C 2.573 178.812 176.300 -0.101 0.000 1.063 177 M CA 1.790 57.012 55.300 -0.129 0.000 1.110 177 M CB -1.552 31.080 32.600 0.054 0.000 1.374 177 M HN 0.421 nan 8.290 nan 0.000 0.411 178 S N 0.081 115.752 115.700 -0.049 0.000 2.348 178 S HA -0.202 4.269 4.470 0.002 0.000 0.221 178 S C 1.936 176.509 174.600 -0.046 0.000 1.033 178 S CA 1.825 60.019 58.200 -0.010 0.000 1.010 178 S CB -0.105 63.106 63.200 0.018 0.000 0.891 178 S HN 0.555 nan 8.310 nan 0.000 0.442 179 E N -0.297 119.868 120.200 -0.058 0.000 2.046 179 E HA -0.176 4.175 4.350 0.002 0.000 0.190 179 E C 2.259 178.732 176.600 -0.210 0.000 0.982 179 E CA 1.163 57.537 56.400 -0.045 0.000 0.800 179 E CB -0.253 29.528 29.700 0.135 0.000 0.756 179 E HN 0.507 nan 8.360 nan 0.000 0.449 180 Q N -0.584 118.930 119.800 -0.478 0.000 2.084 180 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 180 Q C 0.666 176.193 176.000 -0.788 0.000 0.978 180 Q CA 1.678 56.992 55.803 -0.816 0.000 0.844 180 Q CB -0.018 27.799 28.738 -1.533 0.000 0.898 180 Q HN 0.395 nan 8.270 nan 0.000 0.426 181 Y N -2.012 118.164 120.300 -0.207 0.000 2.500 181 Y HA 0.424 4.975 4.550 0.002 0.000 0.246 181 Y C 1.027 176.873 175.900 -0.090 0.000 1.146 181 Y CA -0.107 57.908 58.100 -0.143 0.000 1.230 181 Y CB 0.904 39.265 38.460 -0.165 0.000 1.214 181 Y HN 0.134 nan 8.280 nan 0.000 0.526 182 G N 1.251 110.060 108.800 0.016 0.000 2.198 182 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 182 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 182 G C -0.246 174.669 174.900 0.025 0.000 1.042 182 G CA -0.095 45.013 45.100 0.012 0.000 0.791 182 G HN 0.271 nan 8.290 nan 0.000 0.502 183 L N 0.151 121.399 121.223 0.042 0.000 2.281 183 L HA 0.667 5.008 4.340 0.002 0.000 0.285 183 L C 1.193 178.096 176.870 0.055 0.000 1.074 183 L CA -0.322 54.548 54.840 0.051 0.000 0.817 183 L CB 0.604 42.711 42.059 0.081 0.000 1.168 183 L HN 0.408 nan 8.230 nan 0.000 0.434 184 R N 5.117 125.647 120.500 0.051 0.000 2.265 184 R HA 0.681 5.022 4.340 0.002 0.000 0.314 184 R C -0.716 175.634 176.300 0.084 0.000 1.053 184 R CA -0.385 55.748 56.100 0.055 0.000 0.931 184 R CB 0.171 30.494 30.300 0.039 0.000 1.024 184 R HN 0.626 nan 8.270 nan 0.000 0.457 185 L N 1.960 123.234 121.223 0.084 0.000 2.334 185 L HA 0.509 4.850 4.340 0.002 0.000 0.275 185 L C 1.204 178.114 176.870 0.067 0.000 1.036 185 L CA -1.000 53.901 54.840 0.101 0.000 0.807 185 L CB 1.961 44.087 42.059 0.111 0.000 1.231 185 L HN 0.936 nan 8.230 nan 0.000 0.438 186 S N 0.887 116.625 115.700 0.064 0.000 2.580 186 S HA 0.019 4.490 4.470 0.002 0.000 0.266 186 S C 0.993 175.604 174.600 0.019 0.000 1.354 186 S CA -0.243 57.981 58.200 0.040 0.000 1.008 186 S CB 0.857 64.078 63.200 0.035 0.000 0.898 186 S HN 0.763 nan 8.310 nan 0.000 0.555 187 K N 0.959 121.367 120.400 0.012 0.000 2.044 187 K HA -0.179 4.142 4.320 0.002 0.000 0.210 187 K C 2.316 178.908 176.600 -0.014 0.000 1.049 187 K CA 1.532 57.821 56.287 0.002 0.000 0.927 187 K CB -0.926 31.576 32.500 0.003 0.000 0.713 187 K HN 0.789 nan 8.250 nan 0.000 0.443 188 A N 0.937 123.746 122.820 -0.018 0.000 1.902 188 A HA -0.178 4.143 4.320 0.002 0.000 0.217 188 A C 2.067 179.607 177.584 -0.073 0.000 1.181 188 A CA 1.269 53.283 52.037 -0.039 0.000 0.623 188 A CB -0.423 18.559 19.000 -0.030 0.000 0.818 188 A HN 0.361 nan 8.150 nan 0.000 0.443 189 Q N -0.303 119.462 119.800 -0.059 0.000 2.119 189 Q HA -0.152 4.189 4.340 0.002 0.000 0.201 189 Q C 2.001 177.941 176.000 -0.101 0.000 0.972 189 Q CA 1.380 57.126 55.803 -0.095 0.000 0.847 189 Q CB -0.537 28.182 28.738 -0.032 0.000 0.903 189 Q HN 0.827 nan 8.270 nan 0.000 0.433 190 N N 0.221 118.892 118.700 -0.047 0.000 2.142 190 N HA -0.180 4.561 4.740 0.002 0.000 0.186 190 N C 1.901 177.374 175.510 -0.061 0.000 1.023 190 N CA 1.310 54.338 53.050 -0.037 0.000 0.852 190 N CB 0.207 38.690 38.487 -0.007 0.000 0.998 190 N HN 0.091 nan 8.380 nan 0.000 0.424 191 Q N 0.840 120.601 119.800 -0.065 0.000 2.084 191 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 191 Q C 2.326 178.250 176.000 -0.128 0.000 0.978 191 Q CA 1.176 56.939 55.803 -0.068 0.000 0.844 191 Q CB -0.740 27.966 28.738 -0.052 0.000 0.898 191 Q HN 0.543 nan 8.270 nan 0.000 0.426 192 L N 0.021 121.110 121.223 -0.223 0.000 1.989 192 L HA -0.129 4.211 4.340 0.002 0.000 0.211 192 L C 2.462 179.047 176.870 -0.476 0.000 1.071 192 L CA 2.353 56.920 54.840 -0.456 0.000 0.749 192 L CB -0.512 41.186 42.059 -0.603 0.000 0.890 192 L HN 0.354 nan 8.230 nan 0.000 0.431 193 M N -1.280 118.143 119.600 -0.294 0.000 2.175 193 M HA -0.129 4.352 4.480 0.002 0.000 0.264 193 M C 2.198 178.503 176.300 0.008 0.000 1.063 193 M CA 1.253 56.484 55.300 -0.116 0.000 1.119 193 M CB -1.386 31.174 32.600 -0.066 0.000 1.377 193 M HN 0.323 nan 8.290 nan 0.000 0.415 194 Q N 0.230 120.020 119.800 -0.016 0.000 2.061 194 Q HA -0.082 4.258 4.340 0.002 0.000 0.204 194 Q C 2.289 178.334 176.000 0.075 0.000 0.984 194 Q CA 2.009 57.833 55.803 0.034 0.000 0.846 194 Q CB -0.809 27.941 28.738 0.019 0.000 0.902 194 Q HN 0.571 nan 8.270 nan 0.000 0.421 195 A N 0.319 123.171 122.820 0.052 0.000 1.858 195 A HA -0.184 4.137 4.320 0.002 0.000 0.216 195 A C 1.850 179.601 177.584 0.279 0.000 1.190 195 A CA 1.393 53.496 52.037 0.110 0.000 0.617 195 A CB -1.065 17.972 19.000 0.062 0.000 0.827 195 A HN 0.390 nan 8.150 nan 0.000 0.443 196 W N 0.346 121.710 121.300 0.107 0.000 2.335 196 W HA -0.164 4.496 4.660 -0.000 0.000 0.311 196 W C 2.232 178.879 176.519 0.214 0.000 1.213 196 W CA 1.213 58.697 57.345 0.232 0.000 1.274 196 W CB -1.314 28.243 29.460 0.161 0.000 1.148 196 W HN 0.532 nan 8.180 nan 0.000 0.498 197 N N 0.561 119.474 118.700 0.354 0.000 2.069 197 N HA -0.201 4.540 4.740 0.002 0.000 0.191 197 N C 1.388 177.003 175.510 0.176 0.000 1.031 197 N CA 2.015 55.208 53.050 0.238 0.000 0.852 197 N CB -0.729 37.866 38.487 0.180 0.000 1.018 197 N HN -0.039 nan 8.380 nan 0.000 0.423 198 N N 0.112 118.895 118.700 0.138 0.000 2.142 198 N HA -0.147 4.594 4.740 0.002 0.000 0.186 198 N C 1.603 177.114 175.510 0.001 0.000 1.023 198 N CA 0.878 53.969 53.050 0.070 0.000 0.852 198 N CB -0.526 37.995 38.487 0.057 0.000 0.998 198 N HN 0.455 nan 8.380 nan 0.000 0.424 199 Q N -0.343 119.425 119.800 -0.053 0.000 2.172 199 Q HA -0.008 4.333 4.340 0.002 0.000 0.200 199 Q C -0.513 175.188 176.000 -0.498 0.000 0.964 199 Q CA 1.189 56.792 55.803 -0.333 0.000 0.855 199 Q CB 0.074 28.490 28.738 -0.536 0.000 0.918 199 Q HN 0.357 nan 8.270 nan 0.000 0.444 200 Y N 0.649 120.961 120.300 0.020 0.000 2.805 200 Y HA 0.450 5.002 4.550 0.004 0.000 0.339 200 Y C -2.160 173.745 175.900 0.009 0.000 1.012 200 Y CA -3.254 54.834 58.100 -0.020 0.000 1.262 200 Y CB 0.975 39.383 38.460 -0.087 0.000 1.100 200 Y HN 0.113 nan 8.280 nan 0.000 0.559 201 P HA 0.057 nan 4.420 nan 0.000 0.273 201 P C -0.233 177.119 177.300 0.087 0.000 1.250 201 P CA -0.492 62.660 63.100 0.086 0.000 0.793 201 P CB 0.682 32.412 31.700 0.050 0.000 1.011 202 V N -1.143 118.812 119.914 0.068 0.000 2.788 202 V HA 0.222 4.343 4.120 0.002 0.000 0.307 202 V C 0.389 176.510 176.094 0.046 0.000 1.069 202 V CA -0.249 62.081 62.300 0.051 0.000 1.173 202 V CB -0.508 31.331 31.823 0.026 0.000 0.925 202 V HN 0.670 nan 8.190 nan 0.000 0.492 203 S N 2.136 117.864 115.700 0.048 0.000 2.669 203 S HA 0.288 4.759 4.470 0.002 0.000 0.270 203 S C 0.921 175.549 174.600 0.046 0.000 1.225 203 S CA 0.232 58.471 58.200 0.065 0.000 0.991 203 S CB 1.374 64.640 63.200 0.109 0.000 0.987 203 S HN 0.983 nan 8.310 nan 0.000 0.552 204 E N 0.686 120.931 120.200 0.076 0.000 2.058 204 E HA -0.194 4.157 4.350 0.002 0.000 0.194 204 E C 1.670 178.318 176.600 0.082 0.000 0.997 204 E CA 1.371 57.813 56.400 0.071 0.000 0.801 204 E CB -0.234 29.524 29.700 0.097 0.000 0.746 204 E HN 0.882 nan 8.360 nan 0.000 0.450 205 W N 1.622 122.863 121.300 -0.097 0.000 2.318 205 W HA -0.252 4.409 4.660 0.002 0.000 0.313 205 W C 1.641 178.042 176.519 -0.196 0.000 1.221 205 W CA 1.744 58.947 57.345 -0.236 0.000 1.266 205 W CB -0.133 28.973 29.460 -0.590 0.000 1.150 205 W HN 0.172 nan 8.180 nan 0.000 0.496 206 E N -0.136 119.825 120.200 -0.398 0.000 2.097 206 E HA -0.274 4.077 4.350 0.002 0.000 0.196 206 E C 2.189 178.553 176.600 -0.393 0.000 1.000 206 E CA 2.118 58.247 56.400 -0.451 0.000 0.804 206 E CB -0.467 29.142 29.700 -0.152 0.000 0.740 206 E HN 0.264 nan 8.360 nan 0.000 0.454 207 c N 0.001 118.457 118.600 -0.239 0.000 2.453 207 c HA -0.090 4.481 4.570 0.002 0.000 0.277 207 c C 2.738 176.689 174.090 -0.232 0.000 1.262 207 c CA 0.248 56.471 56.329 -0.176 0.000 1.718 207 c CB -0.755 41.702 42.510 -0.089 0.000 2.031 207 c HN 0.258 nan 8.230 nan 0.000 0.480 208 V N 0.992 120.750 119.914 -0.261 0.000 2.295 208 V HA -0.217 3.904 4.120 0.002 0.000 0.246 208 V C 2.702 178.528 176.094 -0.448 0.000 1.049 208 V CA 2.080 64.237 62.300 -0.237 0.000 1.024 208 V CB -0.783 31.017 31.823 -0.038 0.000 0.648 208 V HN 0.502 nan 8.190 nan 0.000 0.447 209 R N 0.127 120.048 120.500 -0.965 0.000 2.096 209 R HA -0.270 4.071 4.340 0.002 0.000 0.240 209 R C 2.120 178.111 176.300 -0.515 0.000 1.139 209 R CA 2.504 57.965 56.100 -1.065 0.000 0.952 209 R CB -0.490 28.847 30.300 -1.604 0.000 0.854 209 R HN 0.633 nan 8.270 nan 0.000 0.436 210 D N -0.357 119.816 120.400 -0.380 0.000 2.117 210 D HA -0.168 4.473 4.640 0.002 0.000 0.197 210 D C 1.983 178.202 176.300 -0.135 0.000 0.987 210 D CA 1.162 55.056 54.000 -0.177 0.000 0.829 210 D CB 0.143 40.864 40.800 -0.132 0.000 0.961 210 D HN 0.234 nan 8.370 nan 0.000 0.460 211 Q N 0.154 119.859 119.800 -0.158 0.000 2.084 211 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 211 Q C 2.210 178.143 176.000 -0.111 0.000 0.978 211 Q CA 0.990 56.727 55.803 -0.110 0.000 0.844 211 Q CB -0.140 28.541 28.738 -0.095 0.000 0.898 211 Q HN 0.402 nan 8.270 nan 0.000 0.426 212 K N 0.393 120.702 120.400 -0.151 0.000 2.026 212 K HA -0.097 4.224 4.320 0.002 0.000 0.208 212 K C 2.207 178.722 176.600 -0.142 0.000 1.048 212 K CA 1.070 57.279 56.287 -0.131 0.000 0.929 212 K CB -0.151 32.265 32.500 -0.140 0.000 0.713 212 K HN 0.157 nan 8.250 nan 0.000 0.439 213 I N 0.898 121.349 120.570 -0.199 0.000 2.252 213 I HA -0.259 3.912 4.170 0.002 0.000 0.245 213 I C 2.579 178.602 176.117 -0.156 0.000 1.102 213 I CA 1.172 62.323 61.300 -0.249 0.000 1.385 213 I CB -0.265 37.437 38.000 -0.496 0.000 1.064 213 I HN 0.280 nan 8.210 nan 0.000 0.414 214 E N 1.680 121.828 120.200 -0.086 0.000 2.097 214 E HA -0.320 4.031 4.350 0.002 0.000 0.196 214 E C 2.408 178.985 176.600 -0.039 0.000 1.000 214 E CA 2.265 58.648 56.400 -0.028 0.000 0.804 214 E CB 0.014 29.702 29.700 -0.020 0.000 0.740 214 E HN 0.458 nan 8.360 nan 0.000 0.454 215 K N 0.453 120.820 120.400 -0.054 0.000 2.031 215 K HA -0.069 4.252 4.320 0.002 0.000 0.205 215 K C 2.192 178.766 176.600 -0.043 0.000 1.049 215 K CA 1.538 57.799 56.287 -0.044 0.000 0.939 215 K CB -1.326 31.147 32.500 -0.045 0.000 0.717 215 K HN 0.243 nan 8.250 nan 0.000 0.438 216 V N -1.291 118.587 119.914 -0.061 0.000 2.407 216 V HA -0.131 3.990 4.120 0.002 0.000 0.245 216 V C 2.361 178.432 176.094 -0.039 0.000 1.041 216 V CA 2.118 64.385 62.300 -0.056 0.000 1.040 216 V CB -0.404 31.368 31.823 -0.084 0.000 0.671 216 V HN 0.634 nan 8.190 nan 0.000 0.455 217 Q N 0.218 119.986 119.800 -0.053 0.000 2.373 217 Q HA 0.312 4.653 4.340 0.002 0.000 0.210 217 Q C 1.750 177.753 176.000 0.005 0.000 0.913 217 Q CA 1.183 56.970 55.803 -0.027 0.000 0.911 217 Q CB 0.884 29.583 28.738 -0.064 0.000 1.040 217 Q HN 0.829 nan 8.270 nan 0.000 0.521 218 G N 1.162 109.963 108.800 0.002 0.000 2.352 218 G HA2 -0.216 3.745 3.960 0.002 0.000 0.204 218 G HA3 -0.216 3.745 3.960 0.002 0.000 0.204 218 G C -0.217 174.701 174.900 0.030 0.000 1.004 218 G CA 0.042 45.151 45.100 0.014 0.000 0.648 218 G HN 0.502 nan 8.290 nan 0.000 0.491 219 N N 0.393 119.135 118.700 0.070 0.000 2.272 219 N HA 0.650 5.391 4.740 0.002 0.000 0.305 219 N C -0.733 174.871 175.510 0.156 0.000 1.103 219 N CA 0.253 53.359 53.050 0.094 0.000 0.791 219 N CB 1.994 40.550 38.487 0.116 0.000 1.356 219 N HN 0.393 nan 8.380 nan 0.000 0.486 220 S N 0.726 116.454 115.700 0.047 0.000 2.565 220 S HA 0.236 4.707 4.470 0.002 0.000 0.290 220 S C -0.338 174.120 174.600 -0.238 0.000 1.150 220 S CA -0.740 57.446 58.200 -0.022 0.000 1.058 220 S CB 0.354 63.524 63.200 -0.049 0.000 1.032 220 S HN 0.629 nan 8.310 nan 0.000 0.510 221 N N 2.559 120.940 118.700 -0.532 0.000 2.402 221 N HA 0.118 4.859 4.740 0.002 0.000 0.252 221 N C 1.374 176.758 175.510 -0.210 0.000 1.118 221 N CA -0.504 52.202 53.050 -0.573 0.000 0.945 221 N CB 0.575 38.542 38.487 -0.866 0.000 1.147 221 N HN 0.815 nan 8.380 nan 0.000 0.495 222 R N 3.153 123.544 120.500 -0.181 0.000 2.152 222 R HA -0.090 4.251 4.340 0.002 0.000 0.232 222 R C 0.830 176.951 176.300 -0.298 0.000 1.117 222 R CA 1.295 57.233 56.100 -0.270 0.000 0.981 222 R CB -0.511 29.567 30.300 -0.370 0.000 0.870 222 R HN 0.399 nan 8.270 nan 0.000 0.451 223 F N 0.948 120.894 119.950 -0.007 0.000 2.365 223 F HA -0.077 4.450 4.527 0.000 0.000 0.300 223 F C 2.203 178.003 175.800 0.000 0.000 1.090 223 F CA 0.788 58.800 58.000 0.019 0.000 1.408 223 F CB -0.047 38.992 39.000 0.066 0.000 1.060 223 F HN -0.160 nan 8.300 nan 0.000 0.534 224 V N -0.367 119.604 119.914 0.095 0.000 2.300 224 V HA -0.149 3.972 4.120 0.002 0.000 0.241 224 V C 2.415 178.494 176.094 -0.024 0.000 1.034 224 V CA 1.478 63.791 62.300 0.021 0.000 1.021 224 V CB -0.483 31.317 31.823 -0.038 0.000 0.662 224 V HN 0.094 nan 8.190 nan 0.000 0.458 225 R N 0.967 121.429 120.500 -0.064 0.000 2.105 225 R HA -0.160 4.181 4.340 0.002 0.000 0.239 225 R C 2.013 178.279 176.300 -0.057 0.000 1.135 225 R CA 1.704 57.763 56.100 -0.069 0.000 0.967 225 R CB -0.564 29.685 30.300 -0.085 0.000 0.861 225 R HN 0.608 nan 8.270 nan 0.000 0.442 226 E N -0.218 119.944 120.200 -0.064 0.000 2.265 226 E HA -0.177 4.174 4.350 0.002 0.000 0.196 226 E C 1.261 177.850 176.600 -0.019 0.000 0.996 226 E CA 1.057 57.425 56.400 -0.052 0.000 0.832 226 E CB 0.089 29.744 29.700 -0.075 0.000 0.756 226 E HN 0.551 nan 8.360 nan 0.000 0.491 227 Q N -0.767 119.031 119.800 -0.003 0.000 2.282 227 Q HA 0.134 4.475 4.340 0.002 0.000 0.206 227 Q C -0.124 175.875 176.000 -0.001 0.000 0.878 227 Q CA -0.164 55.645 55.803 0.010 0.000 0.944 227 Q CB 0.935 29.693 28.738 0.033 0.000 1.100 227 Q HN 0.135 nan 8.270 nan 0.000 0.509 228 c N 2.933 121.524 118.600 -0.015 0.000 2.376 228 c HA 0.425 4.996 4.570 0.002 0.000 0.335 228 c C -2.088 171.990 174.090 -0.020 0.000 1.229 228 c CA -1.714 54.602 56.329 -0.021 0.000 1.867 228 c CB 1.029 43.515 42.510 -0.039 0.000 2.319 228 c HN 0.259 nan 8.230 nan 0.000 0.515 229 P HA 0.120 nan 4.420 nan 0.000 0.262 229 P C -0.690 176.599 177.300 -0.019 0.000 1.199 229 P CA 0.821 63.914 63.100 -0.012 0.000 0.763 229 P CB 0.357 32.054 31.700 -0.006 0.000 0.790 230 N N 0.000 118.688 118.700 -0.020 0.000 1.763 230 N HA 0.000 4.741 4.740 0.002 0.000 0.220 230 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 230 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667