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 1r4w_1_A DATA FIRST_RESID 2 DATA SEQUENCE GPAPRVLELF YDVLSPYSWL GFEVLCRYQH LWNIKLKLRP ALLAGIMKDS DATA SEQUENCE GNQPPAMVPH KGQYILKEIP LLKQLFQVPM SVPKDFFGEH VKKGTVNAMR DATA SEQUENCE FLTAVSMEQP EMLEKVSREL WMRIWSRDED ITESQNILSA AEKAGMATAQ DATA SEQUENCE AQHLLNKIST ELVKSKLRET TGAACKYGAF GLPTTVAHVD GKTYMLFGSD DATA SEQUENCE RMELLAYLLG EKWMGPVPPT L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 2 G C 0.000 174.908 174.900 0.013 0.000 0.946 2 G CA 0.000 45.108 45.100 0.013 0.000 0.502 3 P HA 0.556 nan 4.420 nan 0.000 0.268 3 P C 0.214 177.524 177.300 0.018 0.000 1.205 3 P CA 0.216 63.324 63.100 0.012 0.000 0.771 3 P CB 0.808 32.513 31.700 0.007 0.000 0.858 4 A N 5.121 127.952 122.820 0.018 0.000 2.531 4 A HA 0.303 4.620 4.320 -0.004 0.000 0.236 4 A C -1.745 175.857 177.584 0.029 0.000 1.062 4 A CA -0.864 51.186 52.037 0.022 0.000 0.760 4 A CB -1.082 17.930 19.000 0.019 0.000 0.995 4 A HN 0.515 nan 8.150 nan 0.000 0.501 5 P HA 0.233 nan 4.420 nan 0.000 0.272 5 P C -0.675 176.657 177.300 0.053 0.000 1.223 5 P CA -0.197 62.931 63.100 0.048 0.000 0.784 5 P CB 0.520 32.250 31.700 0.051 0.000 0.923 6 R N 0.911 121.451 120.500 0.067 0.000 2.390 6 R HA 0.369 4.707 4.340 -0.004 0.000 0.291 6 R C -0.311 176.053 176.300 0.106 0.000 1.070 6 R CA -0.698 55.453 56.100 0.086 0.000 1.014 6 R CB 0.065 30.412 30.300 0.078 0.000 1.007 6 R HN 0.229 nan 8.270 nan 0.000 0.466 7 V N 4.584 124.578 119.914 0.133 0.000 2.530 7 V HA 0.220 4.337 4.120 -0.004 0.000 0.282 7 V C -0.367 175.858 176.094 0.217 0.000 1.048 7 V CA -0.407 61.982 62.300 0.149 0.000 0.997 7 V CB 1.072 32.955 31.823 0.099 0.000 0.987 7 V HN 0.374 nan 8.190 nan 0.000 0.477 8 L N 5.201 126.512 121.223 0.147 0.000 2.349 8 L HA 0.492 4.829 4.340 -0.004 0.000 0.278 8 L C -0.005 176.913 176.870 0.079 0.000 0.996 8 L CA -0.164 54.746 54.840 0.116 0.000 0.825 8 L CB 1.669 43.790 42.059 0.104 0.000 1.243 8 L HN 0.641 nan 8.230 nan 0.000 0.412 9 E N 3.514 123.747 120.200 0.055 0.000 2.109 9 E HA 0.389 4.736 4.350 -0.004 0.000 0.278 9 E C -1.082 175.462 176.600 -0.094 0.000 0.954 9 E CA -0.810 55.557 56.400 -0.055 0.000 0.779 9 E CB 2.151 31.812 29.700 -0.065 0.000 1.093 9 E HN 0.259 nan 8.360 nan 0.000 0.401 10 L N 4.782 125.960 121.223 -0.075 0.000 2.276 10 L HA 0.402 4.739 4.340 -0.004 0.000 0.286 10 L C -1.540 175.418 176.870 0.147 0.000 1.024 10 L CA -0.217 54.672 54.840 0.081 0.000 0.826 10 L CB 0.103 42.246 42.059 0.139 0.000 1.211 10 L HN 0.336 nan 8.230 nan 0.000 0.422 11 F N 6.662 126.795 119.950 0.305 0.000 2.405 11 F HA 0.551 5.075 4.527 -0.004 0.000 0.355 11 F C -0.196 175.846 175.800 0.404 0.000 1.121 11 F CA -0.088 58.095 58.000 0.305 0.000 1.112 11 F CB 0.722 39.834 39.000 0.187 0.000 1.126 11 F HN 0.538 nan 8.300 nan 0.000 0.481 12 Y N 0.036 120.528 120.300 0.320 0.000 2.655 12 Y HA 0.714 5.261 4.550 -0.004 0.000 0.336 12 Y C -1.978 174.036 175.900 0.191 0.000 1.154 12 Y CA -1.829 56.449 58.100 0.298 0.000 1.055 12 Y CB 1.537 40.232 38.460 0.391 0.000 1.295 12 Y HN 0.420 nan 8.280 nan 0.000 0.465 13 D N 0.920 121.470 120.400 0.250 0.000 2.855 13 D HA 0.232 4.870 4.640 -0.004 0.000 0.241 13 D C 0.587 176.948 176.300 0.101 0.000 1.277 13 D CA -0.465 53.558 54.000 0.038 0.000 0.918 13 D CB 2.609 43.475 40.800 0.109 0.000 1.462 13 D HN 0.808 nan 8.370 nan 0.000 0.559 14 V N 2.733 122.477 119.914 -0.282 0.000 2.828 14 V HA -0.136 3.981 4.120 -0.004 0.000 0.260 14 V C 2.070 178.182 176.094 0.030 0.000 1.101 14 V CA 0.997 62.880 62.300 -0.696 0.000 1.123 14 V CB -0.803 30.394 31.823 -1.043 0.000 0.704 14 V HN 0.515 nan 8.190 nan 0.000 0.493 15 L N 1.391 122.713 121.223 0.165 0.000 2.265 15 L HA 0.132 4.469 4.340 -0.004 0.000 0.215 15 L C 1.561 178.802 176.870 0.619 0.000 1.117 15 L CA 1.625 56.699 54.840 0.390 0.000 0.782 15 L CB -0.495 41.742 42.059 0.296 0.000 0.914 15 L HN 0.539 nan 8.230 nan 0.000 0.441 16 S N -0.126 115.861 115.700 0.480 0.000 2.452 16 S HA 0.351 4.818 4.470 -0.004 0.000 0.284 16 S C -1.483 173.089 174.600 -0.047 0.000 1.171 16 S CA -1.327 57.067 58.200 0.323 0.000 1.064 16 S CB 0.841 64.251 63.200 0.350 0.000 0.967 16 S HN 0.134 nan 8.310 nan 0.000 0.484 17 P HA -0.063 nan 4.420 nan 0.000 0.218 17 P C 0.670 177.490 177.300 -0.798 0.000 1.152 17 P CA 1.061 63.354 63.100 -1.345 0.000 0.826 17 P CB -0.086 30.279 31.700 -2.225 0.000 0.790 18 Y N 0.870 120.934 120.300 -0.393 0.000 2.293 18 Y HA -0.094 4.453 4.550 -0.005 0.000 0.291 18 Y C 2.823 178.594 175.900 -0.215 0.000 1.137 18 Y CA 1.456 59.368 58.100 -0.314 0.000 1.202 18 Y CB -1.243 37.089 38.460 -0.215 0.000 0.990 18 Y HN -0.044 nan 8.280 nan 0.000 0.537 19 S N -1.070 114.682 115.700 0.087 0.000 2.382 19 S HA -0.216 4.251 4.470 -0.004 0.000 0.228 19 S C 1.590 176.145 174.600 -0.075 0.000 1.027 19 S CA 1.230 59.547 58.200 0.196 0.000 0.991 19 S CB -0.580 62.935 63.200 0.526 0.000 0.823 19 S HN 0.660 nan 8.310 nan 0.000 0.469 20 W N 2.449 123.249 121.300 -0.833 0.000 2.402 20 W HA 0.086 4.744 4.660 -0.003 0.000 0.286 20 W C 1.547 177.630 176.519 -0.725 0.000 1.221 20 W CA 0.441 56.809 57.345 -1.629 0.000 1.257 20 W CB -0.779 27.422 29.460 -2.097 0.000 1.120 20 W HN 0.226 nan 8.180 nan 0.000 0.551 21 L N -0.187 120.754 121.223 -0.469 0.000 2.005 21 L HA -0.065 4.272 4.340 -0.004 0.000 0.207 21 L C 2.690 179.526 176.870 -0.056 0.000 1.072 21 L CA 1.626 56.177 54.840 -0.481 0.000 0.744 21 L CB -1.599 39.935 42.059 -0.876 0.000 0.895 21 L HN 0.053 nan 8.230 nan 0.000 0.433 22 G N -0.112 108.688 108.800 0.000 0.000 2.469 22 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.219 22 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.219 22 G C 1.517 176.517 174.900 0.167 0.000 1.150 22 G CA 0.921 46.103 45.100 0.137 0.000 0.763 22 G HN 0.338 nan 8.290 nan 0.000 0.561 23 F N 1.659 121.577 119.950 -0.053 0.000 2.134 23 F HA -0.042 4.483 4.527 -0.004 0.000 0.299 23 F C 2.591 178.379 175.800 -0.019 0.000 1.097 23 F CA 1.938 59.905 58.000 -0.055 0.000 1.264 23 F CB 0.046 38.974 39.000 -0.121 0.000 1.001 23 F HN 0.093 nan 8.300 nan 0.000 0.479 24 E N 0.266 120.596 120.200 0.216 0.000 2.150 24 E HA -0.123 4.224 4.350 -0.004 0.000 0.193 24 E C 2.571 179.152 176.600 -0.032 0.000 0.985 24 E CA 1.206 57.635 56.400 0.049 0.000 0.814 24 E CB -0.740 28.976 29.700 0.026 0.000 0.752 24 E HN 0.384 nan 8.360 nan 0.000 0.466 25 V N 1.532 121.488 119.914 0.071 0.000 2.295 25 V HA -0.227 3.890 4.120 -0.004 0.000 0.246 25 V C 2.487 178.609 176.094 0.048 0.000 1.049 25 V CA 1.364 63.717 62.300 0.087 0.000 1.024 25 V CB -0.453 31.504 31.823 0.222 0.000 0.648 25 V HN 0.199 nan 8.190 nan 0.000 0.447 26 L N -1.161 120.057 121.223 -0.007 0.000 2.141 26 L HA -0.175 4.162 4.340 -0.004 0.000 0.209 26 L C 2.556 179.314 176.870 -0.187 0.000 1.094 26 L CA 1.050 55.849 54.840 -0.068 0.000 0.763 26 L CB -0.647 41.382 42.059 -0.050 0.000 0.908 26 L HN 0.383 nan 8.230 nan 0.000 0.437 27 C N -0.137 118.987 119.300 -0.293 0.000 2.422 27 C HA -0.124 4.333 4.460 -0.004 0.000 0.279 27 C C 2.910 177.750 174.990 -0.250 0.000 1.305 27 C CA 0.727 59.534 59.018 -0.352 0.000 1.757 27 C CB -0.906 26.542 27.740 -0.487 0.000 1.962 27 C HN 0.440 nan 8.230 nan 0.000 0.499 28 R N -1.250 119.120 120.500 -0.215 0.000 2.115 28 R HA -0.043 4.295 4.340 -0.004 0.000 0.226 28 R C 1.515 177.583 176.300 -0.388 0.000 1.100 28 R CA 1.210 57.165 56.100 -0.242 0.000 0.980 28 R CB -0.234 29.855 30.300 -0.353 0.000 0.875 28 R HN 0.562 nan 8.270 nan 0.000 0.445 29 Y N 1.324 121.367 120.300 -0.429 0.000 2.490 29 Y HA -0.016 4.530 4.550 -0.005 0.000 0.281 29 Y C 1.958 177.583 175.900 -0.458 0.000 1.174 29 Y CA 0.372 58.085 58.100 -0.645 0.000 1.295 29 Y CB 0.166 37.888 38.460 -1.229 0.000 1.062 29 Y HN 0.156 nan 8.280 nan 0.000 0.522 30 Q N -1.178 118.430 119.800 -0.320 0.000 2.472 30 Q HA -0.084 4.253 4.340 -0.004 0.000 0.208 30 Q C 0.482 176.278 176.000 -0.340 0.000 0.958 30 Q CA 1.183 56.803 55.803 -0.305 0.000 0.932 30 Q CB -0.209 28.299 28.738 -0.385 0.000 1.007 30 Q HN 0.506 nan 8.270 nan 0.000 0.508 31 H N -0.498 118.524 119.070 -0.081 0.000 2.586 31 H HA 0.274 4.827 4.556 -0.005 0.000 0.273 31 H C 1.157 176.455 175.328 -0.049 0.000 0.997 31 H CA 0.251 56.260 56.048 -0.066 0.000 1.177 31 H CB 0.765 30.463 29.762 -0.106 0.000 1.471 31 H HN 0.261 nan 8.280 nan 0.000 0.538 32 L N -1.563 119.678 121.223 0.030 0.000 2.663 32 L HA 0.184 4.522 4.340 -0.004 0.000 0.218 32 L C 0.316 177.368 176.870 0.303 0.000 1.043 32 L CA -0.011 54.883 54.840 0.089 0.000 0.876 32 L CB 0.365 42.397 42.059 -0.046 0.000 1.263 32 L HN 0.010 nan 8.230 nan 0.000 0.486 33 W N 0.794 122.169 121.300 0.125 0.000 2.359 33 W HA 0.269 4.925 4.660 -0.007 0.000 0.344 33 W C 0.588 177.135 176.519 0.046 0.000 1.170 33 W CA -1.265 56.135 57.345 0.091 0.000 1.296 33 W CB 0.023 29.538 29.460 0.092 0.000 1.197 33 W HN -0.115 nan 8.180 nan 0.000 0.618 34 N N 2.729 121.579 118.700 0.250 0.000 3.178 34 N HA 0.150 4.888 4.740 -0.004 0.000 0.300 34 N C -0.768 174.823 175.510 0.135 0.000 1.242 34 N CA 0.101 53.235 53.050 0.139 0.000 1.192 34 N CB -0.966 37.565 38.487 0.074 0.000 1.463 34 N HN 0.340 nan 8.380 nan 0.000 0.539 35 I N -2.216 118.453 120.570 0.164 0.000 3.108 35 I HA 0.673 4.840 4.170 -0.004 0.000 0.312 35 I C -0.588 175.578 176.117 0.082 0.000 1.095 35 I CA -1.405 59.978 61.300 0.138 0.000 1.000 35 I CB 1.934 40.056 38.000 0.202 0.000 1.229 35 I HN -0.125 nan 8.210 nan 0.000 0.454 36 K N 3.274 123.715 120.400 0.069 0.000 2.535 36 K HA 0.508 4.825 4.320 -0.004 0.000 0.253 36 K C -1.780 174.841 176.600 0.034 0.000 0.953 36 K CA -0.501 55.808 56.287 0.036 0.000 0.863 36 K CB 1.432 33.953 32.500 0.036 0.000 1.111 36 K HN 0.704 nan 8.250 nan 0.000 0.431 37 L N 4.057 125.280 121.223 0.000 0.000 2.281 37 L HA 0.421 4.759 4.340 -0.004 0.000 0.285 37 L C -0.855 176.014 176.870 -0.001 0.000 1.074 37 L CA 0.470 55.306 54.840 -0.007 0.000 0.817 37 L CB 0.362 42.383 42.059 -0.064 0.000 1.168 37 L HN 0.622 nan 8.230 nan 0.000 0.434 38 K N 6.233 126.641 120.400 0.014 0.000 2.389 38 K HA 0.424 4.742 4.320 -0.004 0.000 0.261 38 K C -1.103 175.509 176.600 0.020 0.000 1.014 38 K CA -0.507 55.788 56.287 0.014 0.000 0.920 38 K CB 0.924 33.431 32.500 0.012 0.000 1.149 38 K HN 0.584 nan 8.250 nan 0.000 0.444 39 L N 4.391 125.660 121.223 0.076 0.000 2.360 39 L HA 0.268 4.605 4.340 -0.004 0.000 0.276 39 L C 0.372 177.370 176.870 0.214 0.000 1.121 39 L CA -0.333 54.632 54.840 0.209 0.000 0.845 39 L CB 0.276 42.511 42.059 0.293 0.000 1.143 39 L HN 0.277 nan 8.230 nan 0.000 0.452 40 R N 3.814 124.425 120.500 0.185 0.000 2.312 40 R HA 0.350 4.688 4.340 -0.004 0.000 0.310 40 R C -2.585 173.685 176.300 -0.050 0.000 1.064 40 R CA -2.356 53.733 56.100 -0.019 0.000 0.983 40 R CB 0.919 30.943 30.300 -0.461 0.000 1.139 40 R HN 0.228 nan 8.270 nan 0.000 0.536 41 P HA 0.089 nan 4.420 nan 0.000 0.266 41 P C -0.668 176.504 177.300 -0.213 0.000 1.215 41 P CA 0.287 63.072 63.100 -0.525 0.000 0.763 41 P CB 0.987 32.476 31.700 -0.352 0.000 0.806 42 A N 4.220 126.932 122.820 -0.180 0.000 2.389 42 A HA 0.735 5.053 4.320 -0.004 0.000 0.293 42 A C -1.307 176.262 177.584 -0.025 0.000 1.186 42 A CA -0.794 51.249 52.037 0.009 0.000 0.828 42 A CB 1.158 20.258 19.000 0.166 0.000 1.369 42 A HN 0.499 nan 8.150 nan 0.000 0.446 43 L N 1.782 123.018 121.223 0.020 0.000 2.316 43 L HA 0.241 4.578 4.340 -0.004 0.000 0.280 43 L C 0.762 177.666 176.870 0.058 0.000 1.006 43 L CA -0.627 54.229 54.840 0.026 0.000 0.836 43 L CB 1.513 43.584 42.059 0.020 0.000 1.221 43 L HN 0.932 nan 8.230 nan 0.000 0.418 44 L N 5.324 126.599 121.223 0.087 0.000 2.013 44 L HA -0.208 4.130 4.340 -0.004 0.000 0.212 44 L C 2.395 179.323 176.870 0.097 0.000 1.073 44 L CA 2.684 57.595 54.840 0.119 0.000 0.753 44 L CB -0.443 41.719 42.059 0.172 0.000 0.890 44 L HN 0.766 nan 8.230 nan 0.000 0.432 45 A N -0.654 122.217 122.820 0.085 0.000 1.917 45 A HA -0.152 4.165 4.320 -0.004 0.000 0.219 45 A C 2.362 179.977 177.584 0.052 0.000 1.182 45 A CA 1.905 53.983 52.037 0.068 0.000 0.633 45 A CB -1.646 17.387 19.000 0.054 0.000 0.819 45 A HN 0.575 nan 8.150 nan 0.000 0.448 46 G N -0.200 108.626 108.800 0.043 0.000 2.421 46 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.216 46 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.216 46 G C 1.527 176.446 174.900 0.031 0.000 1.171 46 G CA 1.075 46.194 45.100 0.031 0.000 0.775 46 G HN 0.472 nan 8.290 nan 0.000 0.543 47 I N -0.113 120.479 120.570 0.037 0.000 2.315 47 I HA -0.120 4.048 4.170 -0.004 0.000 0.248 47 I C 2.765 178.908 176.117 0.043 0.000 1.117 47 I CA 1.101 62.418 61.300 0.028 0.000 1.404 47 I CB -0.185 37.830 38.000 0.025 0.000 1.071 47 I HN 0.193 nan 8.210 nan 0.000 0.419 48 M N 0.545 120.181 119.600 0.061 0.000 2.319 48 M HA -0.171 4.306 4.480 -0.004 0.000 0.265 48 M C 2.144 178.475 176.300 0.051 0.000 1.068 48 M CA 1.589 56.931 55.300 0.069 0.000 1.118 48 M CB -0.134 32.519 32.600 0.087 0.000 1.395 48 M HN -0.013 nan 8.290 nan 0.000 0.435 49 K N 0.188 120.613 120.400 0.042 0.000 1.973 49 K HA -0.188 4.129 4.320 -0.004 0.000 0.212 49 K C 1.358 177.972 176.600 0.024 0.000 1.047 49 K CA 2.149 58.455 56.287 0.030 0.000 0.937 49 K CB -0.147 32.368 32.500 0.026 0.000 0.721 49 K HN 0.203 nan 8.250 nan 0.000 0.440 50 D N 0.452 120.865 120.400 0.021 0.000 2.103 50 D HA -0.172 4.465 4.640 -0.004 0.000 0.190 50 D C 1.951 178.262 176.300 0.018 0.000 0.997 50 D CA 1.961 55.969 54.000 0.014 0.000 0.833 50 D CB -0.665 40.140 40.800 0.007 0.000 0.961 50 D HN 0.400 nan 8.370 nan 0.000 0.447 51 S N -0.155 115.563 115.700 0.029 0.000 2.537 51 S HA 0.047 4.515 4.470 -0.004 0.000 0.240 51 S C 1.650 176.267 174.600 0.028 0.000 0.981 51 S CA 0.752 58.978 58.200 0.042 0.000 0.948 51 S CB -0.804 62.447 63.200 0.084 0.000 0.759 51 S HN 0.443 nan 8.310 nan 0.000 0.531 52 G N 1.501 110.314 108.800 0.022 0.000 2.386 52 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.295 52 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.295 52 G C -0.300 174.607 174.900 0.011 0.000 0.979 52 G CA 0.374 45.482 45.100 0.013 0.000 1.193 52 G HN 0.742 nan 8.290 nan 0.000 0.508 53 N N -0.331 118.388 118.700 0.030 0.000 2.443 53 N HA 0.442 5.180 4.740 -0.004 0.000 0.295 53 N C 0.388 175.921 175.510 0.039 0.000 1.076 53 N CA -0.899 52.172 53.050 0.035 0.000 0.919 53 N CB 0.638 39.172 38.487 0.079 0.000 1.176 53 N HN 0.320 nan 8.380 nan 0.000 0.487 54 Q N 2.126 121.944 119.800 0.029 0.000 2.227 54 Q HA 0.363 4.700 4.340 -0.004 0.000 0.245 54 Q C -2.426 173.607 176.000 0.055 0.000 0.926 54 Q CA -1.916 53.906 55.803 0.031 0.000 0.895 54 Q CB 0.543 29.288 28.738 0.012 0.000 1.230 54 Q HN 0.495 nan 8.270 nan 0.000 0.450 55 P HA 0.028 nan 4.420 nan 0.000 0.261 55 P C -1.912 175.427 177.300 0.066 0.000 1.203 55 P CA -0.828 62.316 63.100 0.073 0.000 0.767 55 P CB 0.266 31.991 31.700 0.042 0.000 0.785 56 P HA -0.150 nan 4.420 nan 0.000 0.229 56 P C 1.040 178.385 177.300 0.075 0.000 1.150 56 P CA 0.995 64.171 63.100 0.126 0.000 0.765 56 P CB -0.054 31.774 31.700 0.213 0.000 0.783 57 A N 0.715 123.523 122.820 -0.020 0.000 2.081 57 A HA -0.016 4.302 4.320 -0.004 0.000 0.214 57 A C 2.231 179.742 177.584 -0.123 0.000 1.158 57 A CA 0.802 52.721 52.037 -0.197 0.000 0.724 57 A CB -1.184 17.453 19.000 -0.605 0.000 0.826 57 A HN 0.187 nan 8.150 nan 0.000 0.463 58 M N 0.021 119.582 119.600 -0.065 0.000 2.153 58 M HA -0.137 4.340 4.480 -0.004 0.000 0.253 58 M C 0.203 176.478 176.300 -0.041 0.000 1.081 58 M CA 1.578 56.851 55.300 -0.045 0.000 1.076 58 M CB -1.475 31.113 32.600 -0.020 0.000 1.350 58 M HN 0.065 nan 8.290 nan 0.000 0.401 59 V N 1.900 121.799 119.914 -0.025 0.000 2.385 59 V HA 0.155 4.272 4.120 -0.004 0.000 0.269 59 V C -1.269 174.823 176.094 -0.004 0.000 1.043 59 V CA -1.409 60.881 62.300 -0.016 0.000 0.906 59 V CB 0.136 31.966 31.823 0.011 0.000 0.995 59 V HN 0.162 nan 8.190 nan 0.000 0.467 60 P HA -0.204 nan 4.420 nan 0.000 0.216 60 P C 1.200 178.582 177.300 0.136 0.000 1.150 60 P CA 1.715 64.820 63.100 0.009 0.000 0.843 60 P CB 0.221 31.895 31.700 -0.044 0.000 0.787 61 H N -0.661 118.440 119.070 0.051 0.000 2.436 61 H HA 0.019 4.572 4.556 -0.004 0.000 0.294 61 H C 2.463 177.867 175.328 0.126 0.000 1.048 61 H CA 0.757 56.854 56.048 0.081 0.000 1.353 61 H CB 0.178 29.972 29.762 0.054 0.000 1.414 61 H HN 0.123 nan 8.280 nan 0.000 0.536 62 K N 0.713 121.247 120.400 0.225 0.000 2.025 62 K HA -0.088 4.229 4.320 -0.004 0.000 0.207 62 K C 2.417 179.178 176.600 0.268 0.000 1.049 62 K CA 1.180 57.593 56.287 0.211 0.000 0.933 62 K CB -0.139 32.439 32.500 0.131 0.000 0.714 62 K HN 0.242 nan 8.250 nan 0.000 0.438 63 G N 0.703 109.608 108.800 0.175 0.000 2.418 63 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.217 63 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.217 63 G C 1.402 176.483 174.900 0.302 0.000 1.158 63 G CA 0.307 45.512 45.100 0.176 0.000 0.771 63 G HN 0.252 nan 8.290 nan 0.000 0.545 64 Q N -0.275 119.673 119.800 0.247 0.000 2.030 64 Q HA -0.179 4.158 4.340 -0.004 0.000 0.204 64 Q C 2.187 178.327 176.000 0.233 0.000 0.986 64 Q CA 1.536 57.480 55.803 0.235 0.000 0.843 64 Q CB -0.768 28.097 28.738 0.212 0.000 0.904 64 Q HN 0.640 nan 8.270 nan 0.000 0.420 65 Y N 1.348 121.736 120.300 0.147 0.000 2.102 65 Y HA -0.274 4.273 4.550 -0.005 0.000 0.280 65 Y C 2.065 178.059 175.900 0.158 0.000 1.178 65 Y CA 1.512 59.687 58.100 0.123 0.000 1.146 65 Y CB -0.310 38.215 38.460 0.108 0.000 0.968 65 Y HN 0.047 nan 8.280 nan 0.000 0.504 66 I N 0.230 120.944 120.570 0.239 0.000 2.163 66 I HA -0.324 3.843 4.170 -0.004 0.000 0.243 66 I C 2.406 178.572 176.117 0.082 0.000 1.085 66 I CA 1.578 63.008 61.300 0.216 0.000 1.347 66 I CB -1.496 36.768 38.000 0.439 0.000 1.044 66 I HN 0.372 nan 8.210 nan 0.000 0.408 67 L N 0.079 121.396 121.223 0.157 0.000 2.217 67 L HA -0.137 4.200 4.340 -0.004 0.000 0.211 67 L C 2.452 179.328 176.870 0.011 0.000 1.107 67 L CA 0.995 55.899 54.840 0.107 0.000 0.783 67 L CB -0.548 41.623 42.059 0.187 0.000 0.919 67 L HN 0.218 nan 8.230 nan 0.000 0.442 68 K N 0.083 120.460 120.400 -0.037 0.000 2.228 68 K HA -0.150 4.168 4.320 -0.004 0.000 0.202 68 K C 1.887 178.384 176.600 -0.172 0.000 1.051 68 K CA 0.800 57.036 56.287 -0.085 0.000 0.960 68 K CB 0.092 32.549 32.500 -0.072 0.000 0.743 68 K HN 0.336 nan 8.250 nan 0.000 0.458 69 E N 1.332 121.350 120.200 -0.305 0.000 2.072 69 E HA -0.153 4.194 4.350 -0.004 0.000 0.190 69 E C 1.972 178.453 176.600 -0.198 0.000 0.982 69 E CA 0.625 56.839 56.400 -0.311 0.000 0.803 69 E CB 0.171 29.597 29.700 -0.456 0.000 0.755 69 E HN 0.028 nan 8.360 nan 0.000 0.453 70 I N 1.411 121.852 120.570 -0.214 0.000 2.145 70 I HA -0.229 3.938 4.170 -0.004 0.000 0.244 70 I C -0.574 175.422 176.117 -0.203 0.000 1.075 70 I CA 1.452 62.582 61.300 -0.283 0.000 1.332 70 I CB -2.351 35.477 38.000 -0.288 0.000 1.033 70 I HN 0.178 nan 8.210 nan 0.000 0.410 71 P HA -0.094 nan 4.420 nan 0.000 0.222 71 P C 2.108 179.359 177.300 -0.082 0.000 1.147 71 P CA 1.198 64.248 63.100 -0.084 0.000 0.790 71 P CB 0.050 31.721 31.700 -0.049 0.000 0.780 72 L N -2.006 119.166 121.223 -0.086 0.000 2.130 72 L HA -0.021 4.316 4.340 -0.004 0.000 0.200 72 L C 2.401 179.245 176.870 -0.043 0.000 1.075 72 L CA 0.871 55.680 54.840 -0.052 0.000 0.768 72 L CB -1.112 40.923 42.059 -0.041 0.000 0.933 72 L HN -0.108 nan 8.230 nan 0.000 0.451 73 L N 0.893 122.069 121.223 -0.079 0.000 2.079 73 L HA -0.236 4.101 4.340 -0.004 0.000 0.210 73 L C 2.751 179.559 176.870 -0.104 0.000 1.081 73 L CA 1.676 56.472 54.840 -0.074 0.000 0.752 73 L CB -0.609 41.307 42.059 -0.237 0.000 0.896 73 L HN 0.398 nan 8.230 nan 0.000 0.433 74 K N -0.072 120.211 120.400 -0.194 0.000 2.209 74 K HA -0.218 4.099 4.320 -0.004 0.000 0.204 74 K C 1.867 178.406 176.600 -0.101 0.000 1.048 74 K CA 1.355 57.513 56.287 -0.216 0.000 0.940 74 K CB -0.208 32.157 32.500 -0.224 0.000 0.729 74 K HN 0.397 nan 8.250 nan 0.000 0.451 75 Q N 0.827 120.596 119.800 -0.052 0.000 2.049 75 Q HA -0.021 4.317 4.340 -0.004 0.000 0.198 75 Q C 2.270 178.272 176.000 0.003 0.000 0.971 75 Q CA 1.169 56.955 55.803 -0.029 0.000 0.833 75 Q CB -0.145 28.579 28.738 -0.024 0.000 0.896 75 Q HN 0.357 nan 8.270 nan 0.000 0.434 76 L N -0.083 121.176 121.223 0.060 0.000 1.970 76 L HA -0.197 4.140 4.340 -0.004 0.000 0.212 76 L C 1.929 178.833 176.870 0.057 0.000 1.071 76 L CA 1.678 56.565 54.840 0.078 0.000 0.751 76 L CB -0.191 41.980 42.059 0.186 0.000 0.889 76 L HN 0.222 nan 8.230 nan 0.000 0.432 77 F N 0.084 119.963 119.950 -0.118 0.000 2.502 77 F HA -0.032 4.494 4.527 -0.002 0.000 0.298 77 F C 1.256 176.941 175.800 -0.193 0.000 1.111 77 F CA 0.342 58.252 58.000 -0.150 0.000 1.445 77 F CB -0.250 38.631 39.000 -0.197 0.000 1.081 77 F HN 0.264 nan 8.300 nan 0.000 0.558 78 Q N 0.017 119.811 119.800 -0.010 0.000 2.464 78 Q HA -0.155 4.182 4.340 -0.004 0.000 0.304 78 Q C -1.230 174.675 176.000 -0.159 0.000 1.401 78 Q CA -0.016 55.734 55.803 -0.088 0.000 0.806 78 Q CB -1.734 26.950 28.738 -0.089 0.000 1.134 78 Q HN 0.091 nan 8.270 nan 0.000 0.411 79 V N 1.574 121.330 119.914 -0.263 0.000 2.444 79 V HA 0.304 4.422 4.120 -0.004 0.000 0.294 79 V C -1.610 174.224 176.094 -0.433 0.000 1.022 79 V CA -1.288 60.704 62.300 -0.513 0.000 0.850 79 V CB 1.748 33.009 31.823 -0.937 0.000 0.992 79 V HN 0.152 nan 8.190 nan 0.000 0.426 80 P HA 0.074 nan 4.420 nan 0.000 0.235 80 P C -0.316 176.967 177.300 -0.029 0.000 1.720 80 P CA 0.146 63.188 63.100 -0.097 0.000 1.003 80 P CB -0.213 31.503 31.700 0.027 0.000 1.968 81 M N -0.422 119.109 119.600 -0.114 0.000 2.654 81 M HA 0.743 5.220 4.480 -0.004 0.000 0.310 81 M C -0.597 175.777 176.300 0.123 0.000 1.211 81 M CA -0.730 54.635 55.300 0.107 0.000 0.947 81 M CB 2.283 34.895 32.600 0.021 0.000 1.647 81 M HN -0.038 nan 8.290 nan 0.000 0.481 82 S N 0.140 115.980 115.700 0.233 0.000 2.546 82 S HA 0.553 5.020 4.470 -0.004 0.000 0.272 82 S C -0.746 173.929 174.600 0.126 0.000 1.140 82 S CA -0.969 57.313 58.200 0.137 0.000 0.920 82 S CB 1.426 64.669 63.200 0.072 0.000 1.083 82 S HN 0.646 nan 8.310 nan 0.000 0.476 83 V N 3.425 123.395 119.914 0.095 0.000 2.458 83 V HA 0.177 4.294 4.120 -0.004 0.000 0.287 83 V C -1.748 174.252 176.094 -0.156 0.000 1.009 83 V CA -0.655 61.636 62.300 -0.014 0.000 1.091 83 V CB -0.724 31.126 31.823 0.045 0.000 0.960 83 V HN 0.753 nan 8.190 nan 0.000 0.476 84 P HA -0.021 nan 4.420 nan 0.000 0.272 84 P C 0.987 178.252 177.300 -0.059 0.000 1.239 84 P CA -0.088 62.901 63.100 -0.184 0.000 0.807 84 P CB 0.629 32.246 31.700 -0.138 0.000 0.951 85 K N 0.376 120.760 120.400 -0.028 0.000 2.025 85 K HA -0.152 4.165 4.320 -0.004 0.000 0.207 85 K C 0.304 176.908 176.600 0.007 0.000 1.049 85 K CA 1.696 57.976 56.287 -0.011 0.000 0.933 85 K CB -0.077 32.409 32.500 -0.023 0.000 0.714 85 K HN 0.421 nan 8.250 nan 0.000 0.438 86 D N -0.432 119.964 120.400 -0.006 0.000 2.517 86 D HA 0.034 4.671 4.640 -0.004 0.000 0.263 86 D C 0.046 176.351 176.300 0.008 0.000 1.233 86 D CA -0.498 53.513 54.000 0.018 0.000 0.849 86 D CB -0.102 40.691 40.800 -0.012 0.000 1.261 86 D HN 0.049 nan 8.370 nan 0.000 0.516 87 F N 2.006 121.875 119.950 -0.134 0.000 2.051 87 F HA -0.051 4.474 4.527 -0.004 0.000 0.296 87 F C 1.240 176.976 175.800 -0.107 0.000 1.122 87 F CA 1.461 59.336 58.000 -0.209 0.000 1.201 87 F CB -0.258 38.467 39.000 -0.458 0.000 0.978 87 F HN 0.221 nan 8.300 nan 0.000 0.472 88 F N 0.617 120.504 119.950 -0.105 0.000 2.408 88 F HA 0.027 4.551 4.527 -0.004 0.000 0.300 88 F C 2.387 178.101 175.800 -0.143 0.000 1.090 88 F CA 0.942 58.845 58.000 -0.161 0.000 1.427 88 F CB -1.388 37.651 39.000 0.065 0.000 1.070 88 F HN 0.106 nan 8.300 nan 0.000 0.549 89 G N -0.679 108.136 108.800 0.025 0.000 2.695 89 G HA2 -0.073 3.884 3.960 -0.004 0.000 0.219 89 G HA3 -0.073 3.884 3.960 -0.004 0.000 0.219 89 G C 1.396 176.247 174.900 -0.082 0.000 1.295 89 G CA 0.303 45.397 45.100 -0.010 0.000 0.882 89 G HN 0.275 nan 8.290 nan 0.000 0.570 90 E N -0.661 119.459 120.200 -0.134 0.000 2.028 90 E HA -0.067 4.280 4.350 -0.004 0.000 0.190 90 E C 2.399 178.868 176.600 -0.218 0.000 0.984 90 E CA 0.708 56.991 56.400 -0.196 0.000 0.800 90 E CB -0.013 29.523 29.700 -0.274 0.000 0.758 90 E HN 0.409 nan 8.360 nan 0.000 0.448 91 H N -0.571 118.393 119.070 -0.177 0.000 2.326 91 H HA -0.054 4.500 4.556 -0.004 0.000 0.301 91 H C 2.289 177.491 175.328 -0.210 0.000 1.081 91 H CA 1.433 57.378 56.048 -0.172 0.000 1.334 91 H CB -0.282 29.397 29.762 -0.137 0.000 1.385 91 H HN 0.093 nan 8.280 nan 0.000 0.504 92 V N 1.630 121.382 119.914 -0.269 0.000 2.343 92 V HA -0.201 3.917 4.120 -0.004 0.000 0.247 92 V C 2.282 178.329 176.094 -0.078 0.000 1.051 92 V CA 1.604 63.765 62.300 -0.232 0.000 1.036 92 V CB -0.182 31.436 31.823 -0.342 0.000 0.654 92 V HN 0.305 nan 8.190 nan 0.000 0.451 93 K N -0.026 120.330 120.400 -0.072 0.000 2.243 93 K HA -0.002 4.315 4.320 -0.004 0.000 0.201 93 K C 2.037 178.621 176.600 -0.027 0.000 1.051 93 K CA 0.730 56.997 56.287 -0.034 0.000 0.970 93 K CB -0.250 32.230 32.500 -0.032 0.000 0.755 93 K HN 0.391 nan 8.250 nan 0.000 0.465 94 K N 0.343 120.722 120.400 -0.035 0.000 2.057 94 K HA -0.062 4.255 4.320 -0.004 0.000 0.206 94 K C 0.787 177.385 176.600 -0.003 0.000 1.050 94 K CA 1.060 57.334 56.287 -0.022 0.000 0.935 94 K CB -0.028 32.458 32.500 -0.024 0.000 0.715 94 K HN 0.323 nan 8.250 nan 0.000 0.439 95 G N -0.688 108.118 108.800 0.010 0.000 2.566 95 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.599 95 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.599 95 G C 0.195 175.110 174.900 0.025 0.000 1.292 95 G CA -0.112 44.999 45.100 0.020 0.000 0.922 95 G HN 0.158 nan 8.290 nan 0.000 0.514 96 T N -3.056 111.509 114.554 0.018 0.000 3.130 96 T HA 0.413 4.760 4.350 -0.004 0.000 0.288 96 T C 2.050 176.744 174.700 -0.010 0.000 0.936 96 T CA 1.318 63.418 62.100 0.000 0.000 0.897 96 T CB 0.454 69.322 68.868 -0.001 0.000 1.178 96 T HN 1.245 nan 8.240 nan 0.000 0.543 97 V N 3.132 123.045 119.914 -0.001 0.000 2.277 97 V HA -0.319 3.799 4.120 -0.004 0.000 0.253 97 V C 2.570 178.665 176.094 0.001 0.000 1.067 97 V CA 2.447 64.746 62.300 -0.001 0.000 1.047 97 V CB -0.870 30.955 31.823 0.003 0.000 0.649 97 V HN 0.504 nan 8.190 nan 0.000 0.447 98 N N 0.235 118.934 118.700 -0.002 0.000 2.166 98 N HA -0.107 4.630 4.740 -0.004 0.000 0.186 98 N C 1.801 177.326 175.510 0.025 0.000 1.019 98 N CA 1.677 54.728 53.050 0.002 0.000 0.856 98 N CB -0.599 37.873 38.487 -0.024 0.000 0.993 98 N HN 0.548 nan 8.380 nan 0.000 0.426 99 A N 0.740 123.560 122.820 -0.000 0.000 1.873 99 A HA -0.044 4.273 4.320 -0.004 0.000 0.215 99 A C 2.056 179.656 177.584 0.027 0.000 1.186 99 A CA 1.226 53.269 52.037 0.009 0.000 0.616 99 A CB -0.295 18.669 19.000 -0.060 0.000 0.823 99 A HN 0.062 nan 8.150 nan 0.000 0.442 100 M N -0.424 119.158 119.600 -0.031 0.000 2.229 100 M HA -0.021 4.457 4.480 -0.004 0.000 0.264 100 M C 2.069 178.350 176.300 -0.032 0.000 1.063 100 M CA 1.188 56.445 55.300 -0.071 0.000 1.114 100 M CB -1.238 31.311 32.600 -0.084 0.000 1.387 100 M HN 0.386 nan 8.290 nan 0.000 0.420 101 R N -1.358 119.152 120.500 0.018 0.000 2.090 101 R HA -0.094 4.244 4.340 -0.004 0.000 0.228 101 R C 2.108 178.457 176.300 0.082 0.000 1.110 101 R CA 1.020 57.141 56.100 0.035 0.000 0.973 101 R CB -0.387 29.938 30.300 0.043 0.000 0.869 101 R HN 0.259 nan 8.270 nan 0.000 0.440 102 F N 1.383 121.304 119.950 -0.047 0.000 2.146 102 F HA -0.088 4.436 4.527 -0.005 0.000 0.298 102 F C 1.765 177.547 175.800 -0.030 0.000 1.096 102 F CA 1.237 59.216 58.000 -0.034 0.000 1.275 102 F CB -0.165 38.811 39.000 -0.040 0.000 1.008 102 F HN -0.110 nan 8.300 nan 0.000 0.480 103 L N -0.531 120.639 121.223 -0.088 0.000 2.093 103 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 103 L C 2.344 179.117 176.870 -0.163 0.000 1.085 103 L CA 1.720 56.454 54.840 -0.178 0.000 0.755 103 L CB -1.083 40.918 42.059 -0.098 0.000 0.904 103 L HN 0.123 nan 8.230 nan 0.000 0.435 104 T N -0.108 114.380 114.554 -0.110 0.000 2.720 104 T HA -0.213 4.134 4.350 -0.004 0.000 0.268 104 T C 1.981 176.626 174.700 -0.092 0.000 1.037 104 T CA 1.415 63.468 62.100 -0.077 0.000 1.144 104 T CB -0.224 68.618 68.868 -0.043 0.000 0.864 104 T HN 0.468 nan 8.240 nan 0.000 0.444 105 A N 0.955 123.699 122.820 -0.127 0.000 1.877 105 A HA -0.049 4.268 4.320 -0.004 0.000 0.216 105 A C 2.591 180.072 177.584 -0.172 0.000 1.186 105 A CA 1.403 53.369 52.037 -0.118 0.000 0.620 105 A CB -1.083 17.858 19.000 -0.099 0.000 0.822 105 A HN 0.343 nan 8.150 nan 0.000 0.443 106 V N 1.127 120.846 119.914 -0.327 0.000 2.380 106 V HA -0.273 3.844 4.120 -0.004 0.000 0.251 106 V C 3.001 179.018 176.094 -0.129 0.000 1.063 106 V CA 2.464 64.593 62.300 -0.284 0.000 1.055 106 V CB -0.956 30.626 31.823 -0.402 0.000 0.657 106 V HN 0.844 nan 8.190 nan 0.000 0.455 107 S N -0.956 114.689 115.700 -0.092 0.000 2.423 107 S HA -0.152 4.316 4.470 -0.004 0.000 0.231 107 S C 1.896 176.482 174.600 -0.023 0.000 1.014 107 S CA 1.548 59.729 58.200 -0.031 0.000 0.965 107 S CB -0.349 62.848 63.200 -0.005 0.000 0.785 107 S HN 0.537 nan 8.310 nan 0.000 0.495 108 M N 0.815 120.396 119.600 -0.033 0.000 2.160 108 M HA 0.110 4.587 4.480 -0.004 0.000 0.264 108 M C 2.382 178.674 176.300 -0.015 0.000 1.073 108 M CA 1.519 56.810 55.300 -0.016 0.000 1.142 108 M CB -0.118 32.475 32.600 -0.011 0.000 1.358 108 M HN 0.358 nan 8.290 nan 0.000 0.422 109 E N -0.884 119.300 120.200 -0.026 0.000 2.251 109 E HA 0.014 4.362 4.350 -0.004 0.000 0.194 109 E C 0.538 177.122 176.600 -0.027 0.000 0.964 109 E CA 0.404 56.793 56.400 -0.018 0.000 0.868 109 E CB 0.593 30.290 29.700 -0.004 0.000 0.828 109 E HN 0.300 nan 8.360 nan 0.000 0.481 110 Q N 0.569 120.345 119.800 -0.040 0.000 2.656 110 Q HA 0.130 4.467 4.340 -0.004 0.000 0.389 110 Q C -2.051 173.936 176.000 -0.022 0.000 0.883 110 Q CA -1.307 54.477 55.803 -0.032 0.000 1.056 110 Q CB 1.202 29.915 28.738 -0.043 0.000 1.391 110 Q HN 0.209 nan 8.270 nan 0.000 0.399 111 P HA -0.200 nan 4.420 nan 0.000 0.218 111 P C 0.453 177.764 177.300 0.018 0.000 1.146 111 P CA 1.339 64.442 63.100 0.005 0.000 0.820 111 P CB 0.378 32.083 31.700 0.008 0.000 0.778 112 E N -1.178 119.031 120.200 0.015 0.000 2.511 112 E HA 0.026 4.373 4.350 -0.004 0.000 0.196 112 E C 1.537 178.159 176.600 0.036 0.000 1.066 112 E CA 0.492 56.907 56.400 0.026 0.000 0.871 112 E CB -0.200 29.513 29.700 0.022 0.000 0.863 112 E HN 0.336 nan 8.360 nan 0.000 0.520 113 M N 0.044 119.661 119.600 0.029 0.000 2.337 113 M HA 0.131 4.608 4.480 -0.004 0.000 0.256 113 M C 1.887 178.222 176.300 0.058 0.000 1.075 113 M CA 0.039 55.364 55.300 0.042 0.000 1.024 113 M CB -0.040 32.574 32.600 0.023 0.000 1.429 113 M HN 0.150 nan 8.290 nan 0.000 0.497 114 L N 0.696 121.953 121.223 0.058 0.000 2.013 114 L HA -0.272 4.065 4.340 -0.004 0.000 0.212 114 L C 2.389 179.371 176.870 0.187 0.000 1.073 114 L CA 1.902 56.800 54.840 0.096 0.000 0.753 114 L CB -0.187 41.941 42.059 0.116 0.000 0.890 114 L HN 0.403 nan 8.230 nan 0.000 0.432 115 E N -0.023 120.299 120.200 0.203 0.000 2.017 115 E HA -0.262 4.086 4.350 -0.004 0.000 0.193 115 E C 2.166 178.984 176.600 0.364 0.000 0.997 115 E CA 1.432 58.030 56.400 0.330 0.000 0.804 115 E CB 0.051 29.848 29.700 0.161 0.000 0.757 115 E HN 0.378 nan 8.360 nan 0.000 0.448 116 K N 0.170 120.703 120.400 0.222 0.000 2.057 116 K HA -0.119 4.198 4.320 -0.004 0.000 0.207 116 K C 2.289 178.983 176.600 0.156 0.000 1.049 116 K CA 1.404 57.805 56.287 0.191 0.000 0.931 116 K CB -0.218 32.361 32.500 0.131 0.000 0.714 116 K HN 0.129 nan 8.250 nan 0.000 0.440 117 V N 1.652 121.641 119.914 0.125 0.000 2.343 117 V HA -0.221 3.896 4.120 -0.004 0.000 0.247 117 V C 2.273 178.395 176.094 0.046 0.000 1.051 117 V CA 1.811 64.173 62.300 0.103 0.000 1.036 117 V CB -0.440 31.447 31.823 0.108 0.000 0.654 117 V HN 0.264 nan 8.190 nan 0.000 0.451 118 S N -0.328 115.398 115.700 0.043 0.000 2.370 118 S HA -0.265 4.202 4.470 -0.004 0.000 0.226 118 S C 2.092 176.571 174.600 -0.201 0.000 1.033 118 S CA 1.896 59.998 58.200 -0.163 0.000 1.011 118 S CB -0.428 62.671 63.200 -0.169 0.000 0.852 118 S HN 0.562 nan 8.310 nan 0.000 0.457 119 R N 1.194 121.732 120.500 0.062 0.000 2.091 119 R HA -0.116 4.221 4.340 -0.004 0.000 0.238 119 R C 2.007 178.310 176.300 0.004 0.000 1.136 119 R CA 1.355 57.537 56.100 0.138 0.000 0.959 119 R CB -0.117 30.394 30.300 0.351 0.000 0.856 119 R HN 0.254 nan 8.270 nan 0.000 0.437 120 E N 0.690 120.903 120.200 0.023 0.000 2.072 120 E HA -0.178 4.169 4.350 -0.004 0.000 0.191 120 E C 2.097 178.649 176.600 -0.080 0.000 0.985 120 E CA 0.986 57.387 56.400 0.003 0.000 0.801 120 E CB -0.194 29.529 29.700 0.039 0.000 0.750 120 E HN 0.421 nan 8.360 nan 0.000 0.452 121 L N -0.490 120.646 121.223 -0.145 0.000 2.083 121 L HA -0.166 4.171 4.340 -0.004 0.000 0.209 121 L C 2.548 179.245 176.870 -0.288 0.000 1.083 121 L CA 0.987 55.697 54.840 -0.217 0.000 0.752 121 L CB -0.386 41.501 42.059 -0.286 0.000 0.899 121 L HN 0.239 nan 8.230 nan 0.000 0.433 122 W N -0.436 120.558 121.300 -0.511 0.000 2.363 122 W HA -0.166 4.492 4.660 -0.003 0.000 0.296 122 W C 2.558 178.648 176.519 -0.716 0.000 1.212 122 W CA 0.839 57.664 57.345 -0.866 0.000 1.260 122 W CB -0.369 27.854 29.460 -2.060 0.000 1.131 122 W HN 0.189 nan 8.180 nan 0.000 0.530 123 M N -0.222 119.214 119.600 -0.273 0.000 2.202 123 M HA -0.179 4.298 4.480 -0.004 0.000 0.262 123 M C 1.930 178.244 176.300 0.024 0.000 1.063 123 M CA 1.472 56.767 55.300 -0.007 0.000 1.097 123 M CB -1.173 31.472 32.600 0.074 0.000 1.382 123 M HN 0.042 nan 8.290 nan 0.000 0.413 124 R N -0.225 120.253 120.500 -0.036 0.000 2.060 124 R HA -0.015 4.322 4.340 -0.004 0.000 0.225 124 R C 2.285 178.553 176.300 -0.053 0.000 1.155 124 R CA 1.311 57.393 56.100 -0.030 0.000 0.930 124 R CB -0.532 29.738 30.300 -0.051 0.000 0.829 124 R HN 0.306 nan 8.270 nan 0.000 0.433 125 I N -0.637 119.859 120.570 -0.124 0.000 2.252 125 I HA -0.210 3.958 4.170 -0.004 0.000 0.245 125 I C 1.022 176.948 176.117 -0.318 0.000 1.102 125 I CA 1.548 62.654 61.300 -0.324 0.000 1.385 125 I CB 0.078 37.831 38.000 -0.411 0.000 1.064 125 I HN 0.251 nan 8.210 nan 0.000 0.414 126 W N -0.314 120.956 121.300 -0.051 0.000 3.278 126 W HA 0.172 4.830 4.660 -0.004 0.000 0.308 126 W C 2.436 179.070 176.519 0.192 0.000 1.253 126 W CA 0.240 57.628 57.345 0.072 0.000 1.759 126 W CB 0.522 30.098 29.460 0.193 0.000 1.093 126 W HN 0.057 nan 8.180 nan 0.000 0.648 127 S N -0.265 115.625 115.700 0.317 0.000 2.891 127 S HA 0.143 4.610 4.470 -0.004 0.000 0.247 127 S C 1.563 176.245 174.600 0.136 0.000 1.063 127 S CA 0.272 58.644 58.200 0.287 0.000 0.857 127 S CB 0.105 63.504 63.200 0.330 0.000 0.800 127 S HN 0.075 nan 8.310 nan 0.000 0.540 128 R N 0.978 121.530 120.500 0.087 0.000 2.393 128 R HA 0.222 4.560 4.340 -0.004 0.000 0.244 128 R C -0.220 176.099 176.300 0.033 0.000 0.920 128 R CA 0.501 56.632 56.100 0.052 0.000 1.076 128 R CB 0.198 30.527 30.300 0.048 0.000 1.119 128 R HN 0.315 nan 8.270 nan 0.000 0.524 129 D N 1.964 122.374 120.400 0.017 0.000 2.882 129 D HA -0.187 4.450 4.640 -0.004 0.000 0.229 129 D C -0.609 175.759 176.300 0.114 0.000 1.167 129 D CA 1.160 55.195 54.000 0.058 0.000 0.759 129 D CB -0.641 40.179 40.800 0.034 0.000 1.088 129 D HN 0.445 nan 8.370 nan 0.000 0.425 130 E N -0.010 120.231 120.200 0.069 0.000 2.351 130 E HA 0.363 4.710 4.350 -0.004 0.000 0.255 130 E C 0.185 176.868 176.600 0.138 0.000 1.188 130 E CA -0.662 55.778 56.400 0.067 0.000 0.940 130 E CB 0.540 30.255 29.700 0.025 0.000 1.094 130 E HN 0.330 nan 8.360 nan 0.000 0.474 131 D N 0.007 120.458 120.400 0.085 0.000 2.253 131 D HA 0.256 4.893 4.640 -0.004 0.000 0.249 131 D C -0.219 176.100 176.300 0.032 0.000 1.049 131 D CA -0.506 53.551 54.000 0.096 0.000 0.929 131 D CB 0.638 41.450 40.800 0.021 0.000 1.176 131 D HN 0.482 nan 8.370 nan 0.000 0.437 132 I N 0.045 120.631 120.570 0.026 0.000 2.944 132 I HA 0.299 4.466 4.170 -0.004 0.000 0.330 132 I C 0.160 176.254 176.117 -0.038 0.000 1.482 132 I CA -0.548 60.730 61.300 -0.036 0.000 0.880 132 I CB 0.816 38.774 38.000 -0.070 0.000 1.728 132 I HN 0.300 nan 8.210 nan 0.000 0.561 133 T N -0.029 114.509 114.554 -0.027 0.000 2.958 133 T HA 0.291 4.639 4.350 -0.004 0.000 0.256 133 T C 0.467 175.139 174.700 -0.048 0.000 0.983 133 T CA 0.432 62.514 62.100 -0.030 0.000 0.924 133 T CB 0.245 69.106 68.868 -0.011 0.000 1.136 133 T HN 0.465 nan 8.240 nan 0.000 0.506 134 E N 1.310 121.476 120.200 -0.055 0.000 2.174 134 E HA 0.369 4.717 4.350 -0.004 0.000 0.282 134 E C 0.677 177.221 176.600 -0.093 0.000 0.992 134 E CA -0.341 56.021 56.400 -0.063 0.000 0.803 134 E CB 1.511 31.181 29.700 -0.051 0.000 1.090 134 E HN 0.082 nan 8.360 nan 0.000 0.396 135 S N 2.646 118.287 115.700 -0.098 0.000 2.393 135 S HA -0.267 4.201 4.470 -0.004 0.000 0.234 135 S C 1.645 176.159 174.600 -0.144 0.000 1.064 135 S CA 1.402 59.523 58.200 -0.133 0.000 1.088 135 S CB -0.101 63.040 63.200 -0.099 0.000 0.939 135 S HN 0.540 nan 8.310 nan 0.000 0.448 136 Q N 0.773 120.514 119.800 -0.099 0.000 2.224 136 Q HA 0.041 4.378 4.340 -0.004 0.000 0.203 136 Q C 1.707 177.652 176.000 -0.092 0.000 0.970 136 Q CA 0.891 56.642 55.803 -0.086 0.000 0.865 136 Q CB -0.653 28.051 28.738 -0.056 0.000 0.922 136 Q HN 0.691 nan 8.270 nan 0.000 0.445 137 N N 0.169 118.812 118.700 -0.095 0.000 2.173 137 N HA 0.002 4.740 4.740 -0.004 0.000 0.184 137 N C 1.943 177.376 175.510 -0.129 0.000 1.025 137 N CA 0.525 53.523 53.050 -0.087 0.000 0.852 137 N CB 0.016 38.463 38.487 -0.067 0.000 0.998 137 N HN 0.132 nan 8.380 nan 0.000 0.427 138 I N 1.086 121.539 120.570 -0.194 0.000 2.208 138 I HA -0.247 3.921 4.170 -0.004 0.000 0.245 138 I C 2.315 178.213 176.117 -0.365 0.000 1.097 138 I CA 0.793 61.905 61.300 -0.313 0.000 1.363 138 I CB -0.238 37.481 38.000 -0.469 0.000 1.051 138 I HN 0.207 nan 8.210 nan 0.000 0.413 139 L N 0.128 121.161 121.223 -0.318 0.000 2.083 139 L HA -0.193 4.144 4.340 -0.004 0.000 0.209 139 L C 2.529 179.338 176.870 -0.101 0.000 1.083 139 L CA 1.910 56.618 54.840 -0.220 0.000 0.752 139 L CB -0.771 41.196 42.059 -0.152 0.000 0.899 139 L HN 0.093 nan 8.230 nan 0.000 0.433 140 S N -0.843 114.806 115.700 -0.085 0.000 2.368 140 S HA -0.113 4.354 4.470 -0.004 0.000 0.224 140 S C 2.140 176.728 174.600 -0.020 0.000 1.029 140 S CA 1.087 59.264 58.200 -0.040 0.000 0.988 140 S CB -0.444 62.734 63.200 -0.036 0.000 0.838 140 S HN 0.714 nan 8.310 nan 0.000 0.462 141 A N 1.467 124.266 122.820 -0.035 0.000 1.865 141 A HA 0.084 4.401 4.320 -0.004 0.000 0.217 141 A C 2.438 180.050 177.584 0.048 0.000 1.191 141 A CA 1.991 54.026 52.037 -0.004 0.000 0.623 141 A CB -1.425 17.559 19.000 -0.028 0.000 0.826 141 A HN 0.707 nan 8.150 nan 0.000 0.444 142 A N -0.370 122.495 122.820 0.075 0.000 1.972 142 A HA -0.182 4.136 4.320 -0.004 0.000 0.219 142 A C 1.901 179.550 177.584 0.108 0.000 1.169 142 A CA 1.740 53.880 52.037 0.171 0.000 0.635 142 A CB -0.503 18.685 19.000 0.314 0.000 0.810 142 A HN 0.676 nan 8.150 nan 0.000 0.446 143 E N -0.441 119.796 120.200 0.062 0.000 2.107 143 E HA -0.097 4.251 4.350 -0.004 0.000 0.191 143 E C 1.914 178.542 176.600 0.046 0.000 0.982 143 E CA 0.807 57.237 56.400 0.049 0.000 0.809 143 E CB -0.074 29.643 29.700 0.028 0.000 0.756 143 E HN 0.474 nan 8.360 nan 0.000 0.459 144 K N 0.498 120.924 120.400 0.043 0.000 2.211 144 K HA -0.013 4.305 4.320 -0.004 0.000 0.203 144 K C 1.901 178.536 176.600 0.058 0.000 1.050 144 K CA 0.819 57.132 56.287 0.045 0.000 0.945 144 K CB 0.042 32.567 32.500 0.042 0.000 0.732 144 K HN 0.017 nan 8.250 nan 0.000 0.451 145 A N 0.439 123.301 122.820 0.070 0.000 2.239 145 A HA 0.098 4.416 4.320 -0.004 0.000 0.209 145 A C 1.290 178.916 177.584 0.071 0.000 1.171 145 A CA 1.078 53.164 52.037 0.081 0.000 0.768 145 A CB -0.430 18.628 19.000 0.097 0.000 0.790 145 A HN 0.436 nan 8.150 nan 0.000 0.478 146 G N -1.802 107.034 108.800 0.060 0.000 2.141 146 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.242 146 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.242 146 G C 0.182 175.113 174.900 0.051 0.000 0.982 146 G CA 0.327 45.457 45.100 0.050 0.000 0.662 146 G HN 0.655 nan 8.290 nan 0.000 0.527 147 M N 1.515 121.154 119.600 0.065 0.000 2.211 147 M HA 0.670 5.147 4.480 -0.004 0.000 0.356 147 M C 0.881 177.218 176.300 0.062 0.000 1.216 147 M CA 0.091 55.432 55.300 0.069 0.000 1.134 147 M CB 0.818 33.481 32.600 0.105 0.000 1.564 147 M HN 0.740 nan 8.290 nan 0.000 0.463 148 A N 3.926 126.776 122.820 0.049 0.000 2.477 148 A HA 0.205 4.522 4.320 -0.004 0.000 0.246 148 A C 1.043 178.659 177.584 0.053 0.000 1.078 148 A CA -0.163 51.899 52.037 0.041 0.000 0.770 148 A CB -0.074 18.943 19.000 0.028 0.000 1.011 148 A HN 1.026 nan 8.150 nan 0.000 0.494 149 T N 2.671 117.252 114.554 0.044 0.000 2.685 149 T HA -0.254 4.093 4.350 -0.004 0.000 0.268 149 T C 2.191 176.924 174.700 0.056 0.000 1.034 149 T CA 2.321 64.447 62.100 0.044 0.000 1.149 149 T CB -0.399 68.486 68.868 0.028 0.000 0.860 149 T HN 0.927 nan 8.240 nan 0.000 0.449 150 A N 1.226 124.076 122.820 0.050 0.000 1.858 150 A HA -0.191 4.126 4.320 -0.004 0.000 0.216 150 A C 2.312 179.952 177.584 0.094 0.000 1.190 150 A CA 2.131 54.205 52.037 0.061 0.000 0.617 150 A CB -0.889 18.135 19.000 0.040 0.000 0.827 150 A HN 0.474 nan 8.150 nan 0.000 0.443 151 Q N -0.042 119.799 119.800 0.069 0.000 2.061 151 Q HA -0.088 4.249 4.340 -0.004 0.000 0.204 151 Q C 2.048 178.147 176.000 0.165 0.000 0.984 151 Q CA 2.551 58.397 55.803 0.070 0.000 0.846 151 Q CB -0.674 28.081 28.738 0.028 0.000 0.902 151 Q HN 0.548 nan 8.270 nan 0.000 0.421 152 A N 0.024 122.946 122.820 0.171 0.000 1.865 152 A HA -0.279 4.038 4.320 -0.004 0.000 0.217 152 A C 2.125 179.858 177.584 0.247 0.000 1.191 152 A CA 1.956 54.155 52.037 0.271 0.000 0.623 152 A CB -1.018 18.098 19.000 0.193 0.000 0.826 152 A HN 0.536 nan 8.150 nan 0.000 0.444 153 Q N -0.718 119.167 119.800 0.143 0.000 2.135 153 Q HA -0.233 4.104 4.340 -0.004 0.000 0.204 153 Q C 1.983 178.071 176.000 0.147 0.000 0.981 153 Q CA 2.236 58.100 55.803 0.100 0.000 0.856 153 Q CB -0.575 28.203 28.738 0.065 0.000 0.902 153 Q HN 0.833 nan 8.270 nan 0.000 0.425 154 H N -0.130 118.987 119.070 0.078 0.000 2.319 154 H HA -0.128 4.426 4.556 -0.004 0.000 0.299 154 H C 1.816 177.198 175.328 0.090 0.000 1.092 154 H CA 1.942 58.031 56.048 0.067 0.000 1.302 154 H CB -0.137 29.656 29.762 0.051 0.000 1.373 154 H HN 0.355 nan 8.280 nan 0.000 0.497 155 L N 0.196 121.621 121.223 0.337 0.000 2.056 155 L HA -0.165 4.173 4.340 -0.004 0.000 0.207 155 L C 3.084 180.118 176.870 0.274 0.000 1.078 155 L CA 0.601 55.601 54.840 0.266 0.000 0.749 155 L CB -0.424 41.758 42.059 0.205 0.000 0.901 155 L HN 0.215 nan 8.230 nan 0.000 0.433 156 L N 0.058 121.490 121.223 0.349 0.000 2.042 156 L HA -0.253 4.084 4.340 -0.004 0.000 0.210 156 L C 2.261 179.177 176.870 0.076 0.000 1.076 156 L CA 1.165 56.122 54.840 0.195 0.000 0.749 156 L CB -0.421 41.633 42.059 -0.008 0.000 0.893 156 L HN 0.399 nan 8.230 nan 0.000 0.432 157 N N 0.055 118.768 118.700 0.021 0.000 2.364 157 N HA -0.170 4.567 4.740 -0.004 0.000 0.183 157 N C 1.422 176.907 175.510 -0.041 0.000 1.022 157 N CA 1.054 54.083 53.050 -0.035 0.000 0.883 157 N CB -0.090 38.345 38.487 -0.087 0.000 0.965 157 N HN 0.435 nan 8.380 nan 0.000 0.438 158 K N 0.623 121.007 120.400 -0.027 0.000 2.400 158 K HA 0.149 4.466 4.320 -0.004 0.000 0.194 158 K C 1.813 178.423 176.600 0.016 0.000 1.033 158 K CA 0.109 56.384 56.287 -0.021 0.000 1.021 158 K CB 0.131 32.615 32.500 -0.027 0.000 0.808 158 K HN 0.322 nan 8.250 nan 0.000 0.505 159 I N -0.675 119.925 120.570 0.050 0.000 2.850 159 I HA -0.173 3.995 4.170 -0.004 0.000 0.266 159 I C 1.484 177.617 176.117 0.026 0.000 1.257 159 I CA 1.192 62.526 61.300 0.055 0.000 1.465 159 I CB -0.299 37.755 38.000 0.090 0.000 1.091 159 I HN -0.074 nan 8.210 nan 0.000 0.467 160 S N -0.812 114.895 115.700 0.012 0.000 2.517 160 S HA 0.138 4.606 4.470 -0.004 0.000 0.214 160 S C 1.011 175.611 174.600 -0.000 0.000 0.991 160 S CA -0.198 58.004 58.200 0.003 0.000 0.906 160 S CB -0.568 62.630 63.200 -0.004 0.000 0.789 160 S HN 0.435 nan 8.310 nan 0.000 0.513 161 T N 2.888 117.441 114.554 -0.001 0.000 2.791 161 T HA 0.063 4.410 4.350 -0.004 0.000 0.323 161 T C 1.121 175.822 174.700 0.002 0.000 1.082 161 T CA 0.068 62.166 62.100 -0.003 0.000 1.084 161 T CB 0.434 69.299 68.868 -0.006 0.000 0.992 161 T HN 0.143 nan 8.240 nan 0.000 0.547 162 E N 0.529 120.730 120.200 0.002 0.000 2.170 162 E HA -0.015 4.332 4.350 -0.004 0.000 0.191 162 E C 2.114 178.717 176.600 0.006 0.000 0.981 162 E CA 0.406 56.808 56.400 0.004 0.000 0.830 162 E CB -0.035 29.667 29.700 0.003 0.000 0.775 162 E HN 0.337 nan 8.360 nan 0.000 0.470 163 L N 0.390 121.616 121.223 0.006 0.000 1.989 163 L HA -0.170 4.167 4.340 -0.004 0.000 0.211 163 L C 2.466 179.341 176.870 0.008 0.000 1.071 163 L CA 1.260 56.104 54.840 0.008 0.000 0.749 163 L CB -1.084 40.980 42.059 0.008 0.000 0.890 163 L HN -0.031 nan 8.230 nan 0.000 0.431 164 V N -0.766 119.152 119.914 0.007 0.000 2.358 164 V HA -0.273 3.844 4.120 -0.004 0.000 0.246 164 V C 2.503 178.602 176.094 0.008 0.000 1.047 164 V CA 1.485 63.789 62.300 0.007 0.000 1.035 164 V CB -0.597 31.232 31.823 0.010 0.000 0.658 164 V HN 0.428 nan 8.190 nan 0.000 0.452 165 K N 0.882 121.287 120.400 0.009 0.000 2.063 165 K HA -0.170 4.148 4.320 -0.004 0.000 0.208 165 K C 2.378 178.984 176.600 0.010 0.000 1.048 165 K CA 1.922 58.215 56.287 0.009 0.000 0.928 165 K CB -0.335 32.170 32.500 0.008 0.000 0.713 165 K HN 0.658 nan 8.250 nan 0.000 0.442 166 S N 0.741 116.447 115.700 0.010 0.000 2.446 166 S HA -0.045 4.422 4.470 -0.004 0.000 0.225 166 S C 1.864 176.474 174.600 0.017 0.000 1.016 166 S CA 0.664 58.871 58.200 0.012 0.000 0.943 166 S CB 0.070 63.277 63.200 0.011 0.000 0.786 166 S HN 0.052 nan 8.310 nan 0.000 0.508 167 K N 1.719 122.129 120.400 0.016 0.000 2.063 167 K HA 0.047 4.364 4.320 -0.004 0.000 0.208 167 K C 1.934 178.549 176.600 0.025 0.000 1.048 167 K CA 1.258 57.557 56.287 0.020 0.000 0.928 167 K CB -1.029 31.479 32.500 0.014 0.000 0.713 167 K HN 0.376 nan 8.250 nan 0.000 0.442 168 L N 0.967 122.200 121.223 0.016 0.000 2.017 168 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 168 L C 2.183 179.069 176.870 0.027 0.000 1.073 168 L CA 1.765 56.614 54.840 0.015 0.000 0.745 168 L CB -0.470 41.591 42.059 0.003 0.000 0.894 168 L HN 0.138 nan 8.230 nan 0.000 0.432 169 R N -0.763 119.750 120.500 0.023 0.000 2.120 169 R HA -0.186 4.151 4.340 -0.004 0.000 0.234 169 R C 2.261 178.580 176.300 0.031 0.000 1.123 169 R CA 1.554 57.668 56.100 0.023 0.000 0.975 169 R CB -0.166 30.144 30.300 0.016 0.000 0.866 169 R HN 0.578 nan 8.270 nan 0.000 0.446 170 E N -0.536 119.686 120.200 0.038 0.000 2.028 170 E HA -0.124 4.223 4.350 -0.004 0.000 0.190 170 E C 1.472 178.122 176.600 0.083 0.000 0.984 170 E CA 1.548 57.976 56.400 0.046 0.000 0.800 170 E CB 0.144 29.870 29.700 0.043 0.000 0.758 170 E HN 0.196 nan 8.360 nan 0.000 0.448 171 T N -0.062 114.557 114.554 0.108 0.000 2.699 171 T HA -0.207 4.140 4.350 -0.004 0.000 0.268 171 T C 1.997 176.832 174.700 0.226 0.000 1.036 171 T CA 1.964 64.183 62.100 0.198 0.000 1.147 171 T CB -0.616 68.347 68.868 0.159 0.000 0.862 171 T HN 0.346 nan 8.240 nan 0.000 0.446 172 T N 0.288 114.913 114.554 0.118 0.000 3.055 172 T HA 0.129 4.477 4.350 -0.004 0.000 0.265 172 T C 2.118 176.819 174.700 0.002 0.000 1.111 172 T CA 1.320 63.460 62.100 0.066 0.000 1.118 172 T CB -0.483 68.413 68.868 0.047 0.000 0.909 172 T HN 0.395 nan 8.240 nan 0.000 0.501 173 G N 0.421 109.231 108.800 0.017 0.000 2.408 173 G HA2 0.232 4.189 3.960 -0.004 0.000 0.215 173 G HA3 0.232 4.189 3.960 -0.004 0.000 0.215 173 G C 1.892 176.769 174.900 -0.038 0.000 1.156 173 G CA 0.581 45.675 45.100 -0.011 0.000 0.793 173 G HN 0.637 nan 8.290 nan 0.000 0.535 174 A N 1.395 124.218 122.820 0.005 0.000 1.902 174 A HA 0.246 4.564 4.320 -0.004 0.000 0.217 174 A C 2.800 180.323 177.584 -0.101 0.000 1.181 174 A CA 2.229 54.260 52.037 -0.010 0.000 0.623 174 A CB -0.805 18.325 19.000 0.216 0.000 0.818 174 A HN 0.722 nan 8.150 nan 0.000 0.443 175 A N -0.826 121.792 122.820 -0.337 0.000 1.908 175 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 175 A C 2.326 179.778 177.584 -0.221 0.000 1.181 175 A CA 1.796 53.418 52.037 -0.692 0.000 0.627 175 A CB -1.313 17.079 19.000 -1.012 0.000 0.818 175 A HN 0.631 nan 8.150 nan 0.000 0.445 176 C N -0.728 118.490 119.300 -0.137 0.000 2.453 176 C HA -0.052 4.405 4.460 -0.004 0.000 0.277 176 C C 2.607 177.573 174.990 -0.040 0.000 1.262 176 C CA 1.127 60.110 59.018 -0.059 0.000 1.718 176 C CB -1.112 26.606 27.740 -0.037 0.000 2.031 176 C HN 0.607 nan 8.230 nan 0.000 0.480 177 K N -0.245 120.104 120.400 -0.085 0.000 2.218 177 K HA -0.181 4.137 4.320 -0.004 0.000 0.205 177 K C 1.452 177.993 176.600 -0.100 0.000 1.046 177 K CA 1.607 57.823 56.287 -0.119 0.000 0.933 177 K CB -0.280 32.099 32.500 -0.201 0.000 0.728 177 K HN 0.589 nan 8.250 nan 0.000 0.454 178 Y N -0.478 119.795 120.300 -0.046 0.000 2.546 178 Y HA 0.035 4.583 4.550 -0.004 0.000 0.287 178 Y C 1.561 177.454 175.900 -0.012 0.000 1.158 178 Y CA 0.798 58.886 58.100 -0.021 0.000 1.307 178 Y CB 0.599 39.040 38.460 -0.031 0.000 1.036 178 Y HN 0.274 nan 8.280 nan 0.000 0.532 179 G N -0.842 108.029 108.800 0.119 0.000 2.163 179 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.213 179 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.213 179 G C 0.391 175.354 174.900 0.106 0.000 0.991 179 G CA -0.278 44.888 45.100 0.109 0.000 0.653 179 G HN 0.561 nan 8.290 nan 0.000 0.518 180 A N 0.063 122.895 122.820 0.019 0.000 2.531 180 A HA 0.586 4.904 4.320 -0.004 0.000 0.236 180 A C 0.728 178.299 177.584 -0.022 0.000 1.062 180 A CA 1.258 53.240 52.037 -0.091 0.000 0.760 180 A CB -0.129 18.775 19.000 -0.159 0.000 0.995 180 A HN 1.601 nan 8.150 nan 0.000 0.501 181 F N -0.325 119.544 119.950 -0.135 0.000 2.856 181 F HA 0.603 5.128 4.527 -0.005 0.000 0.338 181 F C 0.488 176.177 175.800 -0.185 0.000 1.100 181 F CA -0.064 57.838 58.000 -0.163 0.000 1.150 181 F CB -0.121 38.754 39.000 -0.209 0.000 1.101 181 F HN 0.849 nan 8.300 nan 0.000 0.548 182 G N 0.689 109.219 108.800 -0.451 0.000 2.428 182 G HA2 0.573 4.531 3.960 -0.004 0.000 0.304 182 G HA3 0.573 4.531 3.960 -0.004 0.000 0.304 182 G C -2.404 172.517 174.900 0.036 0.000 1.303 182 G CA -0.911 44.084 45.100 -0.175 0.000 0.825 182 G HN 0.159 nan 8.290 nan 0.000 0.484 183 L N 1.069 122.475 121.223 0.306 0.000 2.371 183 L HA 0.590 4.928 4.340 -0.004 0.000 0.262 183 L C -2.198 174.874 176.870 0.337 0.000 1.006 183 L CA -2.015 53.021 54.840 0.327 0.000 0.818 183 L CB 3.114 45.348 42.059 0.291 0.000 1.354 183 L HN 0.393 nan 8.230 nan 0.000 0.415 184 P HA 0.192 nan 4.420 nan 0.000 0.277 184 P C -0.987 176.451 177.300 0.231 0.000 1.240 184 P CA -0.235 63.009 63.100 0.240 0.000 0.798 184 P CB 1.320 33.136 31.700 0.194 0.000 0.979 185 T N 1.568 116.292 114.554 0.282 0.000 2.812 185 T HA 0.409 4.756 4.350 -0.004 0.000 0.282 185 T C -0.451 174.432 174.700 0.305 0.000 0.990 185 T CA -0.154 62.090 62.100 0.240 0.000 0.960 185 T CB 0.778 69.729 68.868 0.138 0.000 0.948 185 T HN 0.262 nan 8.240 nan 0.000 0.438 186 T N 2.906 117.575 114.554 0.191 0.000 2.792 186 T HA 0.547 4.894 4.350 -0.004 0.000 0.280 186 T C -0.427 174.314 174.700 0.069 0.000 0.990 186 T CA -0.489 61.701 62.100 0.150 0.000 0.960 186 T CB 1.216 70.145 68.868 0.101 0.000 0.939 186 T HN 0.307 nan 8.240 nan 0.000 0.439 187 V N 2.946 122.862 119.914 0.003 0.000 2.384 187 V HA 0.738 4.855 4.120 -0.004 0.000 0.287 187 V C 0.055 175.991 176.094 -0.263 0.000 1.020 187 V CA -0.837 61.330 62.300 -0.221 0.000 0.850 187 V CB 1.297 32.793 31.823 -0.545 0.000 0.987 187 V HN 1.063 nan 8.190 nan 0.000 0.436 188 A N 3.811 126.507 122.820 -0.207 0.000 2.304 188 A HA 0.752 5.069 4.320 -0.004 0.000 0.323 188 A C -0.727 176.743 177.584 -0.190 0.000 1.195 188 A CA -0.503 51.474 52.037 -0.102 0.000 0.826 188 A CB 0.252 19.286 19.000 0.057 0.000 1.184 188 A HN 0.970 nan 8.150 nan 0.000 0.496 189 H N 0.963 120.077 119.070 0.072 0.000 2.661 189 H HA 0.509 5.063 4.556 -0.005 0.000 0.290 189 H C -0.737 174.629 175.328 0.064 0.000 1.082 189 H CA -0.305 55.776 56.048 0.055 0.000 1.234 189 H CB 1.184 30.976 29.762 0.050 0.000 1.387 189 H HN 0.361 nan 8.280 nan 0.000 0.476 190 V N 2.019 122.025 119.914 0.153 0.000 2.577 190 V HA 0.125 4.242 4.120 -0.004 0.000 0.303 190 V C -0.216 175.929 176.094 0.086 0.000 1.042 190 V CA -1.255 61.118 62.300 0.122 0.000 0.872 190 V CB 1.763 33.682 31.823 0.161 0.000 0.998 190 V HN 0.866 nan 8.190 nan 0.000 0.423 191 D N 3.876 124.311 120.400 0.059 0.000 2.755 191 D HA -0.210 4.427 4.640 -0.004 0.000 0.227 191 D C 1.417 177.734 176.300 0.029 0.000 1.211 191 D CA 1.774 55.797 54.000 0.038 0.000 0.663 191 D CB -0.970 39.847 40.800 0.029 0.000 0.983 191 D HN 1.605 nan 8.370 nan 0.000 0.407 192 G N -0.649 108.172 108.800 0.035 0.000 2.184 192 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.264 192 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.264 192 G C 0.368 175.266 174.900 -0.005 0.000 0.975 192 G CA 0.895 46.008 45.100 0.023 0.000 0.642 192 G HN 0.535 nan 8.290 nan 0.000 0.536 193 K N 0.125 120.502 120.400 -0.038 0.000 2.156 193 K HA 0.646 4.964 4.320 -0.004 0.000 0.250 193 K C -0.607 175.844 176.600 -0.249 0.000 0.955 193 K CA -0.400 55.774 56.287 -0.188 0.000 0.855 193 K CB 1.568 33.881 32.500 -0.311 0.000 1.101 193 K HN 0.049 nan 8.250 nan 0.000 0.434 194 T N 2.097 116.432 114.554 -0.365 0.000 2.809 194 T HA 0.376 4.724 4.350 -0.004 0.000 0.284 194 T C -1.328 173.119 174.700 -0.421 0.000 0.992 194 T CA -0.601 61.319 62.100 -0.300 0.000 0.957 194 T CB 0.180 69.004 68.868 -0.072 0.000 0.942 194 T HN 0.265 nan 8.240 nan 0.000 0.439 195 Y N 2.395 122.630 120.300 -0.108 0.000 2.377 195 Y HA 0.624 5.172 4.550 -0.004 0.000 0.339 195 Y C 0.267 176.107 175.900 -0.100 0.000 1.011 195 Y CA -1.321 56.739 58.100 -0.068 0.000 1.093 195 Y CB 1.589 40.020 38.460 -0.049 0.000 1.201 195 Y HN 0.337 nan 8.280 nan 0.000 0.455 196 M N 5.607 125.277 119.600 0.115 0.000 2.181 196 M HA 0.496 4.973 4.480 -0.004 0.000 0.323 196 M C -2.272 174.092 176.300 0.107 0.000 1.004 196 M CA -0.542 54.791 55.300 0.055 0.000 0.941 196 M CB 0.697 33.330 32.600 0.056 0.000 1.579 196 M HN 0.730 nan 8.290 nan 0.000 0.427 197 L N 5.831 127.108 121.223 0.091 0.000 2.341 197 L HA 0.532 4.869 4.340 -0.004 0.000 0.278 197 L C -0.883 176.065 176.870 0.131 0.000 1.005 197 L CA -0.718 54.180 54.840 0.097 0.000 0.818 197 L CB 1.905 43.989 42.059 0.041 0.000 1.259 197 L HN 0.616 nan 8.230 nan 0.000 0.418 198 F N 2.704 122.638 119.950 -0.027 0.000 2.399 198 F HA 0.807 5.332 4.527 -0.004 0.000 0.334 198 F C 0.586 176.357 175.800 -0.049 0.000 1.097 198 F CA 0.072 58.010 58.000 -0.103 0.000 1.076 198 F CB 1.378 40.240 39.000 -0.230 0.000 1.162 198 F HN 0.625 nan 8.300 nan 0.000 0.495 199 G N 3.307 111.517 108.800 -0.983 0.000 2.707 199 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.686 199 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.686 199 G C 0.062 174.778 174.900 -0.307 0.000 1.315 199 G CA -0.280 44.304 45.100 -0.859 0.000 0.832 199 G HN 1.562 nan 8.290 nan 0.000 0.573 200 S N -1.335 114.244 115.700 -0.203 0.000 2.556 200 S HA 0.235 4.702 4.470 -0.004 0.000 0.216 200 S C 0.939 175.602 174.600 0.106 0.000 0.970 200 S CA 1.107 59.307 58.200 -0.000 0.000 0.912 200 S CB 0.295 63.483 63.200 -0.019 0.000 0.790 200 S HN 1.051 nan 8.310 nan 0.000 0.504 201 D N 0.440 120.828 120.400 -0.020 0.000 2.525 201 D HA 0.212 4.849 4.640 -0.004 0.000 0.229 201 D C 0.968 177.204 176.300 -0.107 0.000 1.202 201 D CA -0.404 53.594 54.000 -0.003 0.000 0.828 201 D CB -0.044 40.755 40.800 -0.001 0.000 1.008 201 D HN 0.128 nan 8.370 nan 0.000 0.493 202 R N 0.028 120.456 120.500 -0.120 0.000 2.543 202 R HA 0.254 4.592 4.340 -0.004 0.000 0.323 202 R C 1.089 177.270 176.300 -0.198 0.000 1.002 202 R CA -0.199 55.811 56.100 -0.150 0.000 1.106 202 R CB 0.224 30.470 30.300 -0.091 0.000 1.280 202 R HN 0.145 nan 8.270 nan 0.000 0.549 203 M N 0.314 119.773 119.600 -0.235 0.000 2.229 203 M HA -0.060 4.417 4.480 -0.004 0.000 0.264 203 M C 1.930 177.857 176.300 -0.622 0.000 1.063 203 M CA 1.361 56.506 55.300 -0.258 0.000 1.114 203 M CB -0.623 31.950 32.600 -0.045 0.000 1.387 203 M HN 0.163 nan 8.290 nan 0.000 0.420 204 E N 0.264 119.773 120.200 -1.152 0.000 2.072 204 E HA -0.205 4.142 4.350 -0.004 0.000 0.191 204 E C 1.988 178.281 176.600 -0.511 0.000 0.985 204 E CA 0.868 56.514 56.400 -1.257 0.000 0.801 204 E CB -0.017 28.898 29.700 -1.308 0.000 0.750 204 E HN 0.282 nan 8.360 nan 0.000 0.452 205 L N 0.872 121.873 121.223 -0.370 0.000 2.046 205 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 205 L C 2.221 178.985 176.870 -0.177 0.000 1.077 205 L CA 1.348 56.050 54.840 -0.230 0.000 0.747 205 L CB -0.665 41.278 42.059 -0.194 0.000 0.896 205 L HN 0.281 nan 8.230 nan 0.000 0.432 206 L N 0.115 121.226 121.223 -0.186 0.000 2.042 206 L HA -0.129 4.208 4.340 -0.004 0.000 0.210 206 L C 2.516 179.226 176.870 -0.268 0.000 1.076 206 L CA 2.133 56.873 54.840 -0.167 0.000 0.749 206 L CB -1.104 40.925 42.059 -0.051 0.000 0.893 206 L HN 0.292 nan 8.230 nan 0.000 0.432 207 A N -1.356 121.282 122.820 -0.305 0.000 1.908 207 A HA -0.309 4.008 4.320 -0.004 0.000 0.218 207 A C 2.303 179.684 177.584 -0.338 0.000 1.181 207 A CA 1.962 53.672 52.037 -0.545 0.000 0.627 207 A CB -1.248 17.640 19.000 -0.186 0.000 0.818 207 A HN 0.666 nan 8.150 nan 0.000 0.445 208 Y N 0.491 120.610 120.300 -0.301 0.000 2.145 208 Y HA -0.145 4.401 4.550 -0.006 0.000 0.286 208 Y C 1.947 177.689 175.900 -0.263 0.000 1.145 208 Y CA 1.919 59.876 58.100 -0.239 0.000 1.148 208 Y CB -0.288 38.048 38.460 -0.207 0.000 0.981 208 Y HN 0.211 nan 8.280 nan 0.000 0.507 209 L N -0.364 120.722 121.223 -0.229 0.000 2.201 209 L HA -0.204 4.134 4.340 -0.004 0.000 0.212 209 L C 2.076 178.752 176.870 -0.325 0.000 1.105 209 L CA 0.907 55.525 54.840 -0.370 0.000 0.775 209 L CB -0.413 41.312 42.059 -0.557 0.000 0.913 209 L HN 0.318 nan 8.230 nan 0.000 0.440 210 L N -0.723 120.297 121.223 -0.338 0.000 2.509 210 L HA 0.142 4.479 4.340 -0.004 0.000 0.222 210 L C 1.476 178.152 176.870 -0.323 0.000 1.123 210 L CA 0.566 55.217 54.840 -0.316 0.000 0.856 210 L CB -0.273 41.519 42.059 -0.445 0.000 0.985 210 L HN 0.467 nan 8.230 nan 0.000 0.456 211 G N 0.363 108.948 108.800 -0.359 0.000 2.147 211 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.244 211 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.244 211 G C 0.081 174.799 174.900 -0.302 0.000 1.005 211 G CA -0.057 44.863 45.100 -0.300 0.000 0.713 211 G HN 0.306 nan 8.290 nan 0.000 0.515 212 E N -0.176 119.743 120.200 -0.469 0.000 2.250 212 E HA 0.417 4.764 4.350 -0.004 0.000 0.269 212 E C 0.198 176.611 176.600 -0.313 0.000 1.018 212 E CA -0.793 55.258 56.400 -0.582 0.000 0.873 212 E CB 1.291 30.068 29.700 -1.537 0.000 1.134 212 E HN 0.319 nan 8.360 nan 0.000 0.403 213 K N 1.869 122.243 120.400 -0.044 0.000 2.258 213 K HA 0.090 4.408 4.320 -0.004 0.000 0.284 213 K C -0.672 176.193 176.600 0.442 0.000 1.051 213 K CA -0.449 55.947 56.287 0.182 0.000 0.923 213 K CB 0.799 33.410 32.500 0.185 0.000 1.046 213 K HN 0.480 nan 8.250 nan 0.000 0.474 214 W N 7.472 128.880 121.300 0.180 0.000 2.331 214 W HA 0.219 4.877 4.660 -0.003 0.000 0.306 214 W C -0.879 175.765 176.519 0.208 0.000 1.162 214 W CA -0.610 56.870 57.345 0.224 0.000 1.232 214 W CB 0.772 30.296 29.460 0.107 0.000 1.235 214 W HN 0.613 nan 8.180 nan 0.000 0.479 215 M N 6.712 126.043 119.600 -0.449 0.000 2.876 215 M HA 0.245 4.722 4.480 -0.004 0.000 0.367 215 M C 0.492 176.311 176.300 -0.802 0.000 1.242 215 M CA 0.140 55.155 55.300 -0.476 0.000 0.889 215 M CB 0.402 32.885 32.600 -0.195 0.000 1.353 215 M HN 0.650 nan 8.290 nan 0.000 0.511 216 G N 1.081 108.917 108.800 -1.606 0.000 2.781 216 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.683 216 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.683 216 G C -2.693 171.649 174.900 -0.931 0.000 1.390 216 G CA -1.192 43.337 45.100 -0.950 0.000 0.850 216 G HN 0.224 nan 8.290 nan 0.000 0.557 217 P HA 0.116 nan 4.420 nan 0.000 0.225 217 P C 0.769 177.816 177.300 -0.422 0.000 1.148 217 P CA 1.253 64.036 63.100 -0.528 0.000 0.779 217 P CB 0.237 31.288 31.700 -1.081 0.000 0.780 218 V N 1.529 121.197 119.914 -0.411 0.000 2.320 218 V HA 0.223 4.340 4.120 -0.004 0.000 0.257 218 V C -2.131 173.733 176.094 -0.384 0.000 0.996 218 V CA -1.814 60.277 62.300 -0.349 0.000 0.928 218 V CB 0.430 32.105 31.823 -0.248 0.000 1.169 218 V HN 0.063 nan 8.190 nan 0.000 0.475 219 P HA 0.229 nan 4.420 nan 0.000 0.269 219 P C -2.479 174.594 177.300 -0.378 0.000 1.215 219 P CA -0.909 61.878 63.100 -0.521 0.000 0.780 219 P CB 0.186 31.328 31.700 -0.931 0.000 0.898 220 P HA 0.044 nan 4.420 nan 0.000 0.271 220 P C 0.122 177.305 177.300 -0.195 0.000 1.220 220 P CA 0.152 63.133 63.100 -0.198 0.000 0.768 220 P CB 0.259 31.874 31.700 -0.143 0.000 0.848 221 T N 3.285 117.735 114.554 -0.174 0.000 2.930 221 T HA 0.264 4.611 4.350 -0.004 0.000 0.306 221 T C 1.003 175.631 174.700 -0.120 0.000 1.045 221 T CA -0.549 61.454 62.100 -0.161 0.000 1.134 221 T CB -0.245 68.530 68.868 -0.156 0.000 0.961 221 T HN 0.252 nan 8.240 nan 0.000 0.545 222 L N 0.000 121.161 121.223 -0.104 0.000 2.949 222 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 222 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 222 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502