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 3gpg_1_D DATA FIRST_RESID 1 DATA SEQUENCE APSYRVKRMD IAKNDEECVV NAANPRGLPG DGVCKAVYKK WPESFKNSAT DATA SEQUENCE PVGTAKTVMC GTYPVIHAVG PNFSNYSESE GDRELAAAYR EVAKEVTRLG DATA SEQUENCE VNSVAIPLLS TGVYSGGKDR LTQSLNHLFT AMDSTDADVV IYCRDKEWEK DATA SEQUENCE KISEAIQMR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 P HA 0.644 nan 4.420 nan 0.000 0.287 2 P C -0.037 177.112 177.300 -0.252 0.000 1.270 2 P CA -0.238 62.742 63.100 -0.199 0.000 0.844 2 P CB 1.851 33.372 31.700 -0.299 0.000 1.068 3 S N 1.267 116.798 115.700 -0.281 0.000 2.593 3 S HA 0.640 5.109 4.470 -0.002 0.000 0.297 3 S C -1.143 173.252 174.600 -0.341 0.000 1.112 3 S CA -0.509 57.574 58.200 -0.196 0.000 1.043 3 S CB 0.554 63.708 63.200 -0.076 0.000 1.054 3 S HN 0.347 nan 8.310 nan 0.000 0.516 4 Y N 0.281 120.618 120.300 0.062 0.000 2.409 4 Y HA 0.695 5.244 4.550 -0.002 0.000 0.343 4 Y C 0.505 176.444 175.900 0.065 0.000 0.973 4 Y CA -0.828 57.331 58.100 0.098 0.000 1.064 4 Y CB 2.142 40.724 38.460 0.204 0.000 1.207 4 Y HN 0.732 nan 8.280 nan 0.000 0.452 5 R N 0.886 121.502 120.500 0.194 0.000 2.808 5 R HA 0.829 5.168 4.340 -0.002 0.000 0.272 5 R C -2.000 174.333 176.300 0.055 0.000 0.995 5 R CA -1.067 55.091 56.100 0.097 0.000 0.917 5 R CB 2.572 32.896 30.300 0.040 0.000 1.217 5 R HN 0.509 nan 8.270 nan 0.000 0.471 6 V N 2.000 121.915 119.914 0.002 0.000 2.656 6 V HA 0.581 4.700 4.120 -0.002 0.000 0.307 6 V C -1.467 174.548 176.094 -0.131 0.000 1.051 6 V CA -0.535 61.731 62.300 -0.056 0.000 0.893 6 V CB 1.880 33.706 31.823 0.006 0.000 0.999 6 V HN 0.669 nan 8.190 nan 0.000 0.426 7 K N 4.952 125.182 120.400 -0.283 0.000 2.378 7 K HA 0.514 4.834 4.320 -0.002 0.000 0.252 7 K C -0.809 175.698 176.600 -0.155 0.000 0.931 7 K CA -0.757 55.365 56.287 -0.274 0.000 0.794 7 K CB 2.411 34.616 32.500 -0.491 0.000 1.181 7 K HN 0.647 nan 8.250 nan 0.000 0.425 8 R N 5.476 125.958 120.500 -0.031 0.000 2.593 8 R HA 0.291 4.630 4.340 -0.002 0.000 0.282 8 R C -0.693 175.652 176.300 0.075 0.000 1.300 8 R CA 0.049 56.172 56.100 0.038 0.000 1.221 8 R CB -0.029 30.297 30.300 0.042 0.000 1.157 8 R HN 0.742 nan 8.270 nan 0.000 0.555 9 M N -0.067 119.624 119.600 0.152 0.000 2.895 9 M HA 0.275 4.754 4.480 -0.002 0.000 0.271 9 M C -1.622 174.831 176.300 0.256 0.000 1.174 9 M CA -1.162 54.250 55.300 0.187 0.000 0.816 9 M CB 1.114 33.833 32.600 0.199 0.000 1.647 9 M HN 0.039 nan 8.290 nan 0.000 0.506 10 D N 1.666 122.154 120.400 0.148 0.000 2.412 10 D HA 0.146 4.786 4.640 -0.002 0.000 0.257 10 D C 0.656 176.979 176.300 0.037 0.000 1.217 10 D CA 0.251 54.303 54.000 0.086 0.000 0.897 10 D CB 0.859 41.673 40.800 0.024 0.000 1.132 10 D HN 0.726 nan 8.370 nan 0.000 0.493 11 I N 3.598 124.146 120.570 -0.036 0.000 2.530 11 I HA -0.277 3.892 4.170 -0.002 0.000 0.257 11 I C 1.824 177.883 176.117 -0.096 0.000 1.179 11 I CA 0.987 62.084 61.300 -0.338 0.000 1.440 11 I CB 0.152 38.026 38.000 -0.210 0.000 1.087 11 I HN 0.518 nan 8.210 nan 0.000 0.440 12 A N 0.157 122.968 122.820 -0.015 0.000 2.172 12 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 12 A C 1.798 179.274 177.584 -0.179 0.000 1.154 12 A CA 1.043 53.008 52.037 -0.120 0.000 0.701 12 A CB -0.290 18.561 19.000 -0.247 0.000 0.789 12 A HN 0.462 nan 8.150 nan 0.000 0.465 13 K N 0.552 120.906 120.400 -0.078 0.000 2.514 13 K HA 0.081 4.400 4.320 -0.002 0.000 0.207 13 K C -0.216 176.400 176.600 0.027 0.000 1.035 13 K CA -0.099 56.164 56.287 -0.040 0.000 1.113 13 K CB -0.014 32.475 32.500 -0.019 0.000 0.846 13 K HN 0.713 nan 8.250 nan 0.000 0.491 14 N N 0.297 118.995 118.700 -0.004 0.000 2.340 14 N HA -0.088 4.651 4.740 -0.002 0.000 0.236 14 N C 0.025 175.624 175.510 0.148 0.000 1.296 14 N CA 0.036 53.109 53.050 0.038 0.000 0.896 14 N CB 0.600 38.992 38.487 -0.158 0.000 1.127 14 N HN -0.154 nan 8.380 nan 0.000 0.442 15 D N -1.020 119.508 120.400 0.212 0.000 2.501 15 D HA 0.194 4.834 4.640 -0.002 0.000 0.226 15 D C -0.863 175.540 176.300 0.172 0.000 1.198 15 D CA -0.163 53.938 54.000 0.168 0.000 0.830 15 D CB 0.129 41.017 40.800 0.147 0.000 1.014 15 D HN 0.532 nan 8.370 nan 0.000 0.496 16 E N -0.581 119.740 120.200 0.202 0.000 2.259 16 E HA 0.326 4.675 4.350 -0.002 0.000 0.257 16 E C 0.855 177.573 176.600 0.196 0.000 0.998 16 E CA -0.474 56.028 56.400 0.170 0.000 0.866 16 E CB 0.826 30.619 29.700 0.155 0.000 1.220 16 E HN -0.033 nan 8.360 nan 0.000 0.415 17 E N -0.470 119.782 120.200 0.087 0.000 2.358 17 E HA 0.024 4.374 4.350 -0.002 0.000 0.195 17 E C 0.179 176.629 176.600 -0.250 0.000 1.010 17 E CA 0.506 56.920 56.400 0.022 0.000 0.856 17 E CB -0.055 29.631 29.700 -0.023 0.000 0.795 17 E HN 0.514 nan 8.360 nan 0.000 0.504 18 C N -3.322 115.789 119.300 -0.316 0.000 3.320 18 C HA 0.762 5.221 4.460 -0.002 0.000 0.335 18 C C -0.713 174.046 174.990 -0.385 0.000 1.430 18 C CA -1.131 57.450 59.018 -0.729 0.000 1.271 18 C CB 1.283 28.699 27.740 -0.541 0.000 1.609 18 C HN -0.044 nan 8.230 nan 0.000 0.457 19 V N 0.852 120.476 119.914 -0.484 0.000 2.876 19 V HA 0.772 4.891 4.120 -0.002 0.000 0.312 19 V C -0.840 175.073 176.094 -0.301 0.000 1.085 19 V CA -0.374 61.749 62.300 -0.295 0.000 0.945 19 V CB 2.194 33.795 31.823 -0.369 0.000 1.017 19 V HN 0.981 nan 8.190 nan 0.000 0.428 20 V N 5.624 125.434 119.914 -0.173 0.000 2.383 20 V HA 0.417 4.536 4.120 -0.002 0.000 0.275 20 V C 0.151 176.163 176.094 -0.135 0.000 1.036 20 V CA -0.578 61.629 62.300 -0.156 0.000 0.889 20 V CB 1.437 33.223 31.823 -0.062 0.000 0.985 20 V HN 0.913 nan 8.190 nan 0.000 0.459 21 N N 3.791 122.369 118.700 -0.203 0.000 2.499 21 N HA 0.392 5.132 4.740 -0.002 0.000 0.281 21 N C 0.083 175.564 175.510 -0.049 0.000 1.098 21 N CA -0.277 52.712 53.050 -0.103 0.000 0.979 21 N CB 1.666 40.044 38.487 -0.182 0.000 1.121 21 N HN 0.791 nan 8.380 nan 0.000 0.466 22 A N 2.650 125.468 122.820 -0.004 0.000 2.915 22 A HA 0.564 4.883 4.320 -0.002 0.000 0.292 22 A C 0.390 177.960 177.584 -0.023 0.000 1.632 22 A CA -0.455 51.562 52.037 -0.034 0.000 1.337 22 A CB -1.181 17.795 19.000 -0.040 0.000 1.111 22 A HN 0.777 nan 8.150 nan 0.000 0.569 23 A N 2.631 125.461 122.820 0.016 0.000 2.257 23 A HA 0.593 4.912 4.320 -0.002 0.000 0.289 23 A C 0.383 178.005 177.584 0.063 0.000 1.095 23 A CA -0.360 51.727 52.037 0.082 0.000 0.836 23 A CB 0.202 19.273 19.000 0.119 0.000 1.111 23 A HN 0.956 nan 8.150 nan 0.000 0.497 24 N N -0.437 118.325 118.700 0.105 0.000 2.459 24 N HA 0.565 5.304 4.740 -0.002 0.000 0.288 24 N C -2.549 173.029 175.510 0.114 0.000 1.186 24 N CA -1.767 51.380 53.050 0.162 0.000 0.917 24 N CB 0.871 39.462 38.487 0.173 0.000 1.219 24 N HN 0.152 nan 8.380 nan 0.000 0.525 25 P HA -0.039 nan 4.420 nan 0.000 0.226 25 P C 0.302 177.621 177.300 0.033 0.000 1.153 25 P CA 1.060 64.195 63.100 0.058 0.000 0.777 25 P CB 0.220 31.953 31.700 0.055 0.000 0.794 26 R N -1.263 119.265 120.500 0.045 0.000 2.334 26 R HA 0.301 4.640 4.340 -0.002 0.000 0.216 26 R C 1.138 177.455 176.300 0.029 0.000 0.905 26 R CA 0.549 56.666 56.100 0.028 0.000 1.064 26 R CB -0.309 30.009 30.300 0.030 0.000 1.046 26 R HN 0.091 nan 8.270 nan 0.000 0.508 27 G N 1.916 110.738 108.800 0.036 0.000 2.198 27 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 27 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 27 G C 0.061 175.071 174.900 0.184 0.000 1.025 27 G CA 0.021 45.161 45.100 0.066 0.000 0.769 27 G HN 0.162 nan 8.290 nan 0.000 0.507 28 L N -0.850 120.439 121.223 0.110 0.000 2.439 28 L HA 0.301 4.640 4.340 -0.002 0.000 0.261 28 L C -0.373 176.459 176.870 -0.063 0.000 1.153 28 L CA -2.039 52.802 54.840 0.003 0.000 0.808 28 L CB 0.790 42.837 42.059 -0.019 0.000 1.126 28 L HN -0.107 nan 8.230 nan 0.000 0.460 29 P HA -0.117 nan 4.420 nan 0.000 0.216 29 P C 0.732 177.899 177.300 -0.222 0.000 1.150 29 P CA 1.352 64.053 63.100 -0.665 0.000 0.837 29 P CB 0.115 31.199 31.700 -1.028 0.000 0.786 30 G N 0.344 109.065 108.800 -0.132 0.000 2.539 30 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.256 30 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.256 30 G C -0.768 174.105 174.900 -0.046 0.000 1.233 30 G CA 0.187 45.260 45.100 -0.046 0.000 0.936 30 G HN 0.515 nan 8.290 nan 0.000 0.571 31 D N -0.935 119.449 120.400 -0.027 0.000 2.752 31 D HA 0.636 5.275 4.640 -0.002 0.000 0.313 31 D C 1.090 177.380 176.300 -0.017 0.000 1.225 31 D CA 0.891 54.879 54.000 -0.021 0.000 0.976 31 D CB 0.924 41.713 40.800 -0.019 0.000 1.443 31 D HN 2.291 nan 8.370 nan 0.000 0.515 32 G N -0.328 108.464 108.800 -0.014 0.000 2.611 32 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.301 32 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.301 32 G C 1.183 176.089 174.900 0.011 0.000 1.233 32 G CA 1.260 46.352 45.100 -0.014 0.000 0.993 32 G HN 0.891 nan 8.290 nan 0.000 0.553 33 V N 0.324 120.246 119.914 0.015 0.000 2.287 33 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 33 V C 3.138 179.295 176.094 0.104 0.000 1.053 33 V CA 2.962 65.295 62.300 0.054 0.000 1.027 33 V CB -1.041 30.812 31.823 0.051 0.000 0.646 33 V HN 1.008 nan 8.190 nan 0.000 0.447 34 C N 0.412 119.769 119.300 0.095 0.000 2.413 34 C HA -0.199 4.260 4.460 -0.002 0.000 0.276 34 C C 2.934 178.055 174.990 0.220 0.000 1.248 34 C CA 1.922 61.058 59.018 0.196 0.000 1.742 34 C CB -0.790 27.031 27.740 0.136 0.000 2.017 34 C HN 0.612 nan 8.230 nan 0.000 0.481 35 K N 1.574 122.035 120.400 0.102 0.000 2.057 35 K HA 0.031 4.350 4.320 -0.002 0.000 0.207 35 K C 1.995 178.656 176.600 0.101 0.000 1.049 35 K CA 2.231 58.561 56.287 0.071 0.000 0.931 35 K CB -0.784 31.725 32.500 0.015 0.000 0.714 35 K HN 0.466 nan 8.250 nan 0.000 0.440 36 A N 0.202 123.071 122.820 0.082 0.000 1.933 36 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 36 A C 2.326 179.957 177.584 0.077 0.000 1.175 36 A CA 1.726 53.789 52.037 0.044 0.000 0.628 36 A CB -0.676 18.340 19.000 0.027 0.000 0.814 36 A HN 0.130 nan 8.150 nan 0.000 0.444 37 V N -1.518 118.545 119.914 0.249 0.000 2.427 37 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 37 V C 2.320 178.731 176.094 0.528 0.000 1.051 37 V CA 1.983 64.586 62.300 0.505 0.000 1.048 37 V CB -0.998 31.171 31.823 0.577 0.000 0.666 37 V HN 0.711 nan 8.190 nan 0.000 0.456 38 Y N 1.261 121.664 120.300 0.172 0.000 2.181 38 Y HA -0.232 4.316 4.550 -0.002 0.000 0.288 38 Y C 2.488 178.301 175.900 -0.145 0.000 1.146 38 Y CA 1.829 59.760 58.100 -0.283 0.000 1.164 38 Y CB -0.166 37.886 38.460 -0.680 0.000 0.982 38 Y HN 0.156 nan 8.280 nan 0.000 0.515 39 K N -0.420 119.901 120.400 -0.132 0.000 2.097 39 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 39 K C 2.066 178.482 176.600 -0.307 0.000 1.049 39 K CA 1.558 57.713 56.287 -0.220 0.000 0.933 39 K CB -0.095 32.337 32.500 -0.113 0.000 0.717 39 K HN 0.054 nan 8.250 nan 0.000 0.442 40 K N -0.305 119.876 120.400 -0.365 0.000 2.098 40 K HA -0.051 4.268 4.320 -0.002 0.000 0.203 40 K C 0.097 176.292 176.600 -0.675 0.000 1.051 40 K CA 0.836 56.701 56.287 -0.704 0.000 0.957 40 K CB 0.417 32.139 32.500 -1.296 0.000 0.738 40 K HN 0.127 nan 8.250 nan 0.000 0.447 41 W N 1.661 122.954 121.300 -0.011 0.000 1.602 41 W HA 0.286 4.945 4.660 -0.001 0.000 0.294 41 W C -2.091 174.493 176.519 0.109 0.000 0.838 41 W CA -1.696 55.684 57.345 0.059 0.000 2.320 41 W CB 0.864 30.409 29.460 0.141 0.000 2.318 41 W HN 0.051 nan 8.180 nan 0.000 0.467 42 P HA -0.177 nan 4.420 nan 0.000 0.220 42 P C 0.919 178.314 177.300 0.159 0.000 1.148 42 P CA 1.733 64.689 63.100 -0.239 0.000 0.803 42 P CB 0.470 31.818 31.700 -0.587 0.000 0.782 43 E N 0.543 120.845 120.200 0.170 0.000 2.265 43 E HA -0.120 4.230 4.350 -0.002 0.000 0.196 43 E C 2.092 178.844 176.600 0.254 0.000 0.996 43 E CA 1.543 58.055 56.400 0.185 0.000 0.832 43 E CB -0.818 28.965 29.700 0.138 0.000 0.756 43 E HN 0.379 nan 8.360 nan 0.000 0.491 44 S N -0.554 115.361 115.700 0.360 0.000 2.607 44 S HA -0.018 4.451 4.470 -0.002 0.000 0.224 44 S C 1.183 175.934 174.600 0.251 0.000 0.969 44 S CA 0.141 58.519 58.200 0.297 0.000 0.927 44 S CB -0.333 63.022 63.200 0.258 0.000 0.772 44 S HN 0.208 nan 8.310 nan 0.000 0.533 45 F N 1.550 121.616 119.950 0.194 0.000 2.732 45 F HA 0.382 4.908 4.527 -0.000 0.000 0.303 45 F C 1.133 176.956 175.800 0.038 0.000 1.110 45 F CA -0.475 57.582 58.000 0.095 0.000 1.355 45 F CB 0.215 39.364 39.000 0.248 0.000 1.081 45 F HN 0.090 nan 8.300 nan 0.000 0.565 46 K N 1.919 122.429 120.400 0.183 0.000 2.363 46 K HA -0.031 4.288 4.320 -0.002 0.000 0.289 46 K C 0.139 176.759 176.600 0.032 0.000 1.063 46 K CA 0.144 56.493 56.287 0.104 0.000 0.967 46 K CB -0.080 32.475 32.500 0.092 0.000 0.987 46 K HN 0.164 nan 8.250 nan 0.000 0.473 47 N N 2.432 121.142 118.700 0.016 0.000 2.725 47 N HA -0.173 4.566 4.740 -0.002 0.000 0.251 47 N C 0.177 175.638 175.510 -0.081 0.000 1.031 47 N CA 1.280 54.319 53.050 -0.020 0.000 0.720 47 N CB -1.348 37.135 38.487 -0.008 0.000 0.930 47 N HN 0.740 nan 8.380 nan 0.000 0.543 48 S N -1.937 113.665 115.700 -0.163 0.000 2.528 48 S HA 0.314 4.783 4.470 -0.002 0.000 0.219 48 S C 1.022 175.459 174.600 -0.272 0.000 0.985 48 S CA 0.206 58.178 58.200 -0.379 0.000 0.914 48 S CB 0.431 63.025 63.200 -1.010 0.000 0.776 48 S HN 0.592 nan 8.310 nan 0.000 0.526 49 A N 1.285 124.023 122.820 -0.137 0.000 2.540 49 A HA 0.518 4.837 4.320 -0.002 0.000 0.239 49 A C 0.350 177.898 177.584 -0.060 0.000 1.061 49 A CA 0.381 52.374 52.037 -0.074 0.000 0.758 49 A CB -0.069 18.913 19.000 -0.031 0.000 0.991 49 A HN 0.402 nan 8.150 nan 0.000 0.502 50 T N 2.803 117.333 114.554 -0.039 0.000 2.886 50 T HA 0.570 4.919 4.350 -0.002 0.000 0.330 50 T C -3.096 171.598 174.700 -0.010 0.000 1.488 50 T CA -0.807 61.277 62.100 -0.027 0.000 1.054 50 T CB 1.453 70.301 68.868 -0.033 0.000 1.348 50 T HN 0.378 nan 8.240 nan 0.000 0.489 51 P HA 0.318 nan 4.420 nan 0.000 0.274 51 P C -0.589 176.708 177.300 -0.005 0.000 1.246 51 P CA -0.491 62.609 63.100 0.000 0.000 0.795 51 P CB 0.393 32.092 31.700 -0.001 0.000 1.006 52 V N 1.518 121.436 119.914 0.006 0.000 2.694 52 V HA 0.213 4.332 4.120 -0.002 0.000 0.306 52 V C 1.616 177.665 176.094 -0.075 0.000 1.054 52 V CA 1.938 64.219 62.300 -0.031 0.000 1.161 52 V CB -0.610 31.210 31.823 -0.006 0.000 0.916 52 V HN 1.031 nan 8.190 nan 0.000 0.490 53 G N 3.332 112.062 108.800 -0.117 0.000 2.141 53 G HA2 -0.198 3.762 3.960 -0.002 0.000 0.242 53 G HA3 -0.198 3.762 3.960 -0.002 0.000 0.242 53 G C 0.214 175.069 174.900 -0.075 0.000 0.982 53 G CA 0.401 45.430 45.100 -0.118 0.000 0.662 53 G HN 1.322 nan 8.290 nan 0.000 0.527 54 T N -2.776 111.742 114.554 -0.060 0.000 2.907 54 T HA 0.947 5.296 4.350 -0.002 0.000 0.290 54 T C -0.280 174.393 174.700 -0.044 0.000 1.066 54 T CA 0.254 62.329 62.100 -0.042 0.000 1.012 54 T CB 2.453 71.304 68.868 -0.029 0.000 1.184 54 T HN 1.840 nan 8.240 nan 0.000 0.522 55 A N 0.939 123.738 122.820 -0.035 0.000 2.414 55 A HA 0.822 5.141 4.320 -0.002 0.000 0.306 55 A C -0.731 176.839 177.584 -0.022 0.000 1.054 55 A CA -0.944 51.074 52.037 -0.033 0.000 0.724 55 A CB 1.605 20.578 19.000 -0.045 0.000 1.267 55 A HN 0.983 nan 8.150 nan 0.000 0.418 56 K N 1.362 121.760 120.400 -0.004 0.000 2.541 56 K HA 0.528 4.847 4.320 -0.002 0.000 0.250 56 K C -1.206 175.408 176.600 0.024 0.000 0.950 56 K CA -0.224 56.061 56.287 -0.002 0.000 0.805 56 K CB 1.660 34.150 32.500 -0.017 0.000 1.166 56 K HN 0.653 nan 8.250 nan 0.000 0.430 57 T N 2.861 117.407 114.554 -0.015 0.000 2.806 57 T HA 0.360 4.709 4.350 -0.002 0.000 0.290 57 T C -0.725 173.968 174.700 -0.012 0.000 0.966 57 T CA -0.483 61.592 62.100 -0.042 0.000 1.060 57 T CB 1.104 69.922 68.868 -0.085 0.000 0.927 57 T HN 0.259 nan 8.240 nan 0.000 0.485 58 V N 4.997 124.914 119.914 0.006 0.000 2.588 58 V HA 0.414 4.533 4.120 -0.002 0.000 0.304 58 V C -0.112 175.971 176.094 -0.017 0.000 1.042 58 V CA -1.119 61.192 62.300 0.018 0.000 0.877 58 V CB 1.913 33.776 31.823 0.067 0.000 0.996 58 V HN 0.801 nan 8.190 nan 0.000 0.425 59 M N 3.135 122.730 119.600 -0.010 0.000 2.242 59 M HA 0.275 4.754 4.480 -0.002 0.000 0.344 59 M C -0.018 176.316 176.300 0.057 0.000 1.140 59 M CA -0.049 55.246 55.300 -0.008 0.000 1.160 59 M CB 0.532 33.133 32.600 0.001 0.000 1.491 59 M HN 0.766 nan 8.290 nan 0.000 0.459 60 C N 3.627 122.982 119.300 0.092 0.000 2.258 60 C HA 0.640 5.099 4.460 -0.002 0.000 0.321 60 C C 1.152 176.248 174.990 0.176 0.000 1.168 60 C CA 0.902 60.029 59.018 0.181 0.000 1.531 60 C CB -1.131 26.801 27.740 0.319 0.000 2.095 60 C HN 1.144 nan 8.230 nan 0.000 0.449 61 G N 5.395 114.269 108.800 0.124 0.000 2.574 61 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.301 61 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.301 61 G C 0.879 175.830 174.900 0.084 0.000 1.166 61 G CA 1.275 46.435 45.100 0.100 0.000 0.971 61 G HN 1.713 nan 8.290 nan 0.000 0.542 62 T N -2.653 111.960 114.554 0.098 0.000 3.085 62 T HA 0.481 4.830 4.350 -0.002 0.000 0.264 62 T C 0.343 175.084 174.700 0.069 0.000 1.019 62 T CA 0.787 62.926 62.100 0.065 0.000 0.910 62 T CB 0.248 69.147 68.868 0.053 0.000 1.059 62 T HN 0.936 nan 8.240 nan 0.000 0.542 63 Y N 3.529 123.811 120.300 -0.030 0.000 2.383 63 Y HA 0.490 5.039 4.550 -0.001 0.000 0.344 63 Y C -2.865 172.923 175.900 -0.187 0.000 0.986 63 Y CA -2.910 55.135 58.100 -0.091 0.000 1.175 63 Y CB 1.267 39.693 38.460 -0.057 0.000 1.152 63 Y HN 0.052 nan 8.280 nan 0.000 0.511 64 P HA 0.142 nan 4.420 nan 0.000 0.281 64 P C -1.266 175.654 177.300 -0.634 0.000 1.252 64 P CA -0.083 62.727 63.100 -0.484 0.000 0.778 64 P CB 1.176 32.637 31.700 -0.399 0.000 0.895 65 V N 5.794 125.432 119.914 -0.460 0.000 2.357 65 V HA 0.317 4.436 4.120 -0.002 0.000 0.284 65 V C 0.385 176.172 176.094 -0.512 0.000 1.018 65 V CA -0.427 61.532 62.300 -0.568 0.000 0.841 65 V CB 1.033 32.509 31.823 -0.578 0.000 0.991 65 V HN 0.424 nan 8.190 nan 0.000 0.437 66 I N 5.191 125.489 120.570 -0.453 0.000 2.287 66 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 66 I C 0.173 176.092 176.117 -0.330 0.000 1.069 66 I CA -0.344 60.777 61.300 -0.298 0.000 1.237 66 I CB 0.175 38.053 38.000 -0.202 0.000 1.418 66 I HN 0.567 nan 8.210 nan 0.000 0.481 67 H N 6.141 125.104 119.070 -0.179 0.000 2.864 67 H HA 0.406 4.961 4.556 -0.002 0.000 0.281 67 H C -0.011 175.241 175.328 -0.127 0.000 1.093 67 H CA -0.296 55.647 56.048 -0.174 0.000 1.453 67 H CB 1.018 30.649 29.762 -0.218 0.000 1.462 67 H HN 0.639 nan 8.280 nan 0.000 0.480 68 A N 4.384 127.181 122.820 -0.039 0.000 2.287 68 A HA 0.409 4.729 4.320 -0.002 0.000 0.317 68 A C -0.122 177.425 177.584 -0.061 0.000 1.220 68 A CA -0.688 51.303 52.037 -0.077 0.000 0.835 68 A CB 0.799 19.712 19.000 -0.145 0.000 1.180 68 A HN 0.469 nan 8.150 nan 0.000 0.500 69 V N 3.587 123.473 119.914 -0.048 0.000 2.294 69 V HA 0.504 4.623 4.120 -0.002 0.000 0.272 69 V C 1.043 177.113 176.094 -0.040 0.000 1.027 69 V CA -0.047 62.253 62.300 -0.001 0.000 0.823 69 V CB 0.782 32.619 31.823 0.023 0.000 1.030 69 V HN 1.045 nan 8.190 nan 0.000 0.457 70 G N 6.126 114.921 108.800 -0.010 0.000 2.537 70 G HA2 0.569 4.528 3.960 -0.002 0.000 0.273 70 G HA3 0.569 4.528 3.960 -0.002 0.000 0.273 70 G C -2.570 172.307 174.900 -0.037 0.000 1.189 70 G CA -1.281 43.785 45.100 -0.058 0.000 0.881 70 G HN 0.513 nan 8.290 nan 0.000 0.535 71 P HA 0.056 nan 4.420 nan 0.000 0.275 71 P C -0.653 176.380 177.300 -0.445 0.000 1.228 71 P CA -0.592 62.155 63.100 -0.587 0.000 0.786 71 P CB 1.033 32.009 31.700 -1.208 0.000 0.927 72 N N 1.955 120.323 118.700 -0.554 0.000 2.406 72 N HA 0.091 4.830 4.740 -0.002 0.000 0.251 72 N C 0.346 175.754 175.510 -0.169 0.000 1.069 72 N CA -0.271 52.424 53.050 -0.591 0.000 0.947 72 N CB -0.532 37.402 38.487 -0.921 0.000 1.111 72 N HN 0.182 nan 8.380 nan 0.000 0.497 73 F N 1.379 121.350 119.950 0.034 0.000 2.641 73 F HA -0.038 4.488 4.527 -0.002 0.000 0.298 73 F C 2.212 178.048 175.800 0.060 0.000 1.146 73 F CA 0.408 58.459 58.000 0.085 0.000 1.464 73 F CB 0.100 39.153 39.000 0.088 0.000 1.101 73 F HN 0.479 nan 8.300 nan 0.000 0.585 74 S N -0.069 115.722 115.700 0.153 0.000 2.423 74 S HA -0.137 4.332 4.470 -0.002 0.000 0.231 74 S C 1.716 176.325 174.600 0.014 0.000 1.014 74 S CA 1.188 59.435 58.200 0.079 0.000 0.965 74 S CB -0.157 63.073 63.200 0.050 0.000 0.785 74 S HN 0.421 nan 8.310 nan 0.000 0.495 75 N N -0.500 118.176 118.700 -0.040 0.000 2.454 75 N HA 0.151 4.890 4.740 -0.002 0.000 0.177 75 N C -0.280 175.087 175.510 -0.238 0.000 1.049 75 N CA 0.398 53.353 53.050 -0.158 0.000 0.887 75 N CB 0.001 38.333 38.487 -0.258 0.000 1.095 75 N HN 0.353 nan 8.380 nan 0.000 0.446 76 Y N 1.500 121.718 120.300 -0.136 0.000 2.320 76 Y HA 0.227 4.776 4.550 -0.002 0.000 0.324 76 Y C 1.232 177.129 175.900 -0.005 0.000 1.190 76 Y CA -1.074 56.949 58.100 -0.129 0.000 1.215 76 Y CB 0.926 39.205 38.460 -0.302 0.000 1.221 76 Y HN -0.099 nan 8.280 nan 0.000 0.486 77 S N 1.291 117.091 115.700 0.167 0.000 2.580 77 S HA -0.003 4.466 4.470 -0.002 0.000 0.266 77 S C 0.964 175.733 174.600 0.283 0.000 1.354 77 S CA -0.627 57.681 58.200 0.180 0.000 1.008 77 S CB 0.784 64.055 63.200 0.119 0.000 0.898 77 S HN 0.725 nan 8.310 nan 0.000 0.555 78 E N 1.064 121.420 120.200 0.260 0.000 2.085 78 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 78 E C 2.256 179.017 176.600 0.269 0.000 0.994 78 E CA 1.488 58.069 56.400 0.302 0.000 0.801 78 E CB -0.812 28.977 29.700 0.149 0.000 0.743 78 E HN 0.724 nan 8.360 nan 0.000 0.453 79 S N 0.582 116.386 115.700 0.173 0.000 2.348 79 S HA -0.157 4.312 4.470 -0.002 0.000 0.221 79 S C 1.778 176.453 174.600 0.125 0.000 1.033 79 S CA 1.119 59.399 58.200 0.133 0.000 1.010 79 S CB 0.044 63.301 63.200 0.095 0.000 0.891 79 S HN 0.124 nan 8.310 nan 0.000 0.442 80 E N 0.527 120.805 120.200 0.131 0.000 2.106 80 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 80 E C 2.272 178.871 176.600 -0.003 0.000 0.984 80 E CA 1.020 57.486 56.400 0.110 0.000 0.806 80 E CB -1.068 28.752 29.700 0.199 0.000 0.750 80 E HN 0.643 nan 8.360 nan 0.000 0.458 81 G N 1.334 110.127 108.800 -0.010 0.000 2.422 81 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 81 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 81 G C 1.391 176.215 174.900 -0.126 0.000 1.146 81 G CA 1.058 45.901 45.100 -0.427 0.000 0.769 81 G HN 0.258 nan 8.290 nan 0.000 0.547 82 D N -0.074 120.448 120.400 0.204 0.000 2.117 82 D HA -0.101 4.538 4.640 -0.002 0.000 0.197 82 D C 2.522 178.807 176.300 -0.024 0.000 0.987 82 D CA 0.823 54.941 54.000 0.197 0.000 0.829 82 D CB -0.023 40.926 40.800 0.249 0.000 0.961 82 D HN 0.104 nan 8.370 nan 0.000 0.460 83 R N 0.550 121.035 120.500 -0.025 0.000 2.073 83 R HA -0.060 4.279 4.340 -0.002 0.000 0.234 83 R C 2.019 178.233 176.300 -0.144 0.000 1.134 83 R CA 1.319 57.385 56.100 -0.058 0.000 0.952 83 R CB -0.374 29.913 30.300 -0.021 0.000 0.850 83 R HN 0.211 nan 8.270 nan 0.000 0.433 84 E N 0.050 120.110 120.200 -0.233 0.000 2.106 84 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 84 E C 1.892 178.326 176.600 -0.276 0.000 0.984 84 E CA 0.855 57.069 56.400 -0.310 0.000 0.806 84 E CB -0.345 29.006 29.700 -0.583 0.000 0.750 84 E HN 0.202 nan 8.360 nan 0.000 0.458 85 L N 1.115 122.172 121.223 -0.277 0.000 2.027 85 L HA -0.059 4.280 4.340 -0.002 0.000 0.206 85 L C 2.251 178.993 176.870 -0.213 0.000 1.074 85 L CA 1.946 56.663 54.840 -0.206 0.000 0.745 85 L CB -0.869 41.154 42.059 -0.060 0.000 0.898 85 L HN 0.030 nan 8.230 nan 0.000 0.433 86 A N -0.365 122.189 122.820 -0.444 0.000 1.892 86 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 86 A C 2.465 180.040 177.584 -0.015 0.000 1.188 86 A CA 2.237 54.146 52.037 -0.213 0.000 0.631 86 A CB -1.289 17.633 19.000 -0.130 0.000 0.822 86 A HN 0.583 nan 8.150 nan 0.000 0.447 87 A N -0.289 122.492 122.820 -0.065 0.000 1.877 87 A HA 0.141 4.460 4.320 -0.002 0.000 0.216 87 A C 2.542 180.105 177.584 -0.035 0.000 1.186 87 A CA 2.281 54.296 52.037 -0.038 0.000 0.620 87 A CB -1.116 17.846 19.000 -0.062 0.000 0.822 87 A HN 1.141 nan 8.150 nan 0.000 0.443 88 A N -1.386 121.381 122.820 -0.089 0.000 1.883 88 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 88 A C 2.133 179.661 177.584 -0.093 0.000 1.186 88 A CA 1.650 53.609 52.037 -0.130 0.000 0.624 88 A CB -0.902 17.959 19.000 -0.231 0.000 0.822 88 A HN 0.632 nan 8.150 nan 0.000 0.444 89 Y N -0.696 119.590 120.300 -0.022 0.000 2.242 89 Y HA -0.177 4.372 4.550 -0.001 0.000 0.291 89 Y C 2.670 178.580 175.900 0.018 0.000 1.137 89 Y CA 1.649 59.755 58.100 0.012 0.000 1.181 89 Y CB -0.122 38.363 38.460 0.042 0.000 0.989 89 Y HN 0.302 nan 8.280 nan 0.000 0.527 90 R N 0.701 121.302 120.500 0.168 0.000 2.091 90 R HA -0.183 4.156 4.340 -0.002 0.000 0.238 90 R C 1.761 178.099 176.300 0.063 0.000 1.136 90 R CA 1.777 57.938 56.100 0.103 0.000 0.959 90 R CB -0.077 30.265 30.300 0.071 0.000 0.856 90 R HN 0.257 nan 8.270 nan 0.000 0.437 91 E N 0.237 120.457 120.200 0.035 0.000 2.150 91 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 91 E C 2.100 178.705 176.600 0.007 0.000 0.985 91 E CA 0.876 57.281 56.400 0.009 0.000 0.814 91 E CB -0.151 29.541 29.700 -0.013 0.000 0.752 91 E HN 0.214 nan 8.360 nan 0.000 0.466 92 V N 1.716 121.643 119.914 0.021 0.000 2.295 92 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 92 V C 2.456 178.572 176.094 0.036 0.000 1.049 92 V CA 1.932 64.244 62.300 0.021 0.000 1.024 92 V CB -0.857 31.000 31.823 0.057 0.000 0.648 92 V HN 0.260 nan 8.190 nan 0.000 0.447 93 A N -0.562 122.301 122.820 0.071 0.000 1.902 93 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 93 A C 2.284 179.884 177.584 0.028 0.000 1.181 93 A CA 2.032 54.105 52.037 0.060 0.000 0.623 93 A CB -0.468 18.581 19.000 0.081 0.000 0.818 93 A HN 0.539 nan 8.150 nan 0.000 0.443 94 K N -0.567 119.846 120.400 0.023 0.000 2.063 94 K HA -0.152 4.168 4.320 -0.002 0.000 0.208 94 K C 2.014 178.609 176.600 -0.008 0.000 1.048 94 K CA 1.458 57.750 56.287 0.008 0.000 0.928 94 K CB -0.113 32.391 32.500 0.006 0.000 0.713 94 K HN 0.416 nan 8.250 nan 0.000 0.442 95 E N 0.463 120.654 120.200 -0.016 0.000 2.072 95 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 95 E C 2.182 178.755 176.600 -0.045 0.000 0.985 95 E CA 0.796 57.175 56.400 -0.036 0.000 0.801 95 E CB -0.239 29.431 29.700 -0.050 0.000 0.750 95 E HN 0.045 nan 8.360 nan 0.000 0.452 96 V N 1.425 121.317 119.914 -0.037 0.000 2.332 96 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 96 V C 2.364 178.437 176.094 -0.036 0.000 1.055 96 V CA 2.190 64.464 62.300 -0.043 0.000 1.038 96 V CB -0.787 31.022 31.823 -0.023 0.000 0.651 96 V HN 0.294 nan 8.190 nan 0.000 0.450 97 T N -0.608 113.933 114.554 -0.021 0.000 2.737 97 T HA -0.217 4.132 4.350 -0.002 0.000 0.265 97 T C 2.047 176.733 174.700 -0.023 0.000 1.038 97 T CA 1.684 63.773 62.100 -0.018 0.000 1.144 97 T CB -0.278 68.586 68.868 -0.007 0.000 0.866 97 T HN 0.382 nan 8.240 nan 0.000 0.434 98 R N 0.621 121.107 120.500 -0.025 0.000 2.105 98 R HA -0.012 4.327 4.340 -0.002 0.000 0.239 98 R C 2.234 178.513 176.300 -0.036 0.000 1.135 98 R CA 1.165 57.249 56.100 -0.027 0.000 0.967 98 R CB -0.405 29.879 30.300 -0.027 0.000 0.861 98 R HN 0.376 nan 8.270 nan 0.000 0.442 99 L N -0.538 120.656 121.223 -0.048 0.000 2.291 99 L HA 0.065 4.405 4.340 -0.002 0.000 0.214 99 L C 1.412 178.251 176.870 -0.052 0.000 1.120 99 L CA 0.802 55.606 54.840 -0.061 0.000 0.799 99 L CB -0.154 41.851 42.059 -0.090 0.000 0.925 99 L HN 0.599 nan 8.230 nan 0.000 0.446 100 G N 0.622 109.397 108.800 -0.043 0.000 2.179 100 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.257 100 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.257 100 G C 0.425 175.302 174.900 -0.039 0.000 1.010 100 G CA 0.312 45.391 45.100 -0.035 0.000 0.736 100 G HN 0.293 nan 8.290 nan 0.000 0.513 101 V N -2.431 117.452 119.914 -0.052 0.000 2.963 101 V HA 0.401 4.520 4.120 -0.002 0.000 0.306 101 V C 1.325 177.396 176.094 -0.038 0.000 1.077 101 V CA 0.265 62.533 62.300 -0.054 0.000 1.124 101 V CB 1.046 32.820 31.823 -0.082 0.000 0.987 101 V HN 0.162 nan 8.190 nan 0.000 0.487 102 N N 1.470 120.153 118.700 -0.028 0.000 2.415 102 N HA 0.051 4.791 4.740 -0.002 0.000 0.176 102 N C 0.518 176.016 175.510 -0.019 0.000 1.042 102 N CA 1.020 54.058 53.050 -0.020 0.000 0.902 102 N CB 0.360 38.842 38.487 -0.009 0.000 0.986 102 N HN 1.004 nan 8.380 nan 0.000 0.447 103 S N -1.113 114.577 115.700 -0.017 0.000 2.570 103 S HA 0.592 5.061 4.470 -0.002 0.000 0.270 103 S C -1.083 173.512 174.600 -0.008 0.000 1.149 103 S CA -0.825 57.373 58.200 -0.003 0.000 0.837 103 S CB 2.619 65.836 63.200 0.028 0.000 1.124 103 S HN -0.138 nan 8.310 nan 0.000 0.465 104 V N 0.270 120.195 119.914 0.018 0.000 2.891 104 V HA 0.826 4.945 4.120 -0.002 0.000 0.304 104 V C -0.772 175.379 176.094 0.094 0.000 1.171 104 V CA -0.146 62.162 62.300 0.014 0.000 0.943 104 V CB 1.623 33.441 31.823 -0.009 0.000 1.037 104 V HN 1.744 nan 8.190 nan 0.000 0.427 105 A N 7.014 129.894 122.820 0.100 0.000 2.290 105 A HA 0.884 5.203 4.320 -0.002 0.000 0.310 105 A C -0.705 176.964 177.584 0.142 0.000 1.202 105 A CA -0.462 51.697 52.037 0.202 0.000 0.837 105 A CB 0.782 19.815 19.000 0.055 0.000 1.139 105 A HN 1.268 nan 8.150 nan 0.000 0.509 106 I N 4.403 125.129 120.570 0.259 0.000 2.569 106 I HA 0.555 4.724 4.170 -0.002 0.000 0.290 106 I C -2.642 173.625 176.117 0.250 0.000 1.088 106 I CA -2.479 58.940 61.300 0.199 0.000 1.047 106 I CB 3.232 41.353 38.000 0.201 0.000 1.237 106 I HN 0.501 nan 8.210 nan 0.000 0.421 107 P HA 0.317 nan 4.420 nan 0.000 0.283 107 P C -1.225 176.202 177.300 0.212 0.000 1.278 107 P CA -0.660 62.559 63.100 0.199 0.000 0.834 107 P CB 1.402 33.183 31.700 0.135 0.000 1.150 108 L N 1.591 122.954 121.223 0.232 0.000 2.342 108 L HA 0.217 4.556 4.340 -0.002 0.000 0.285 108 L C 0.733 177.746 176.870 0.240 0.000 1.095 108 L CA -0.440 54.568 54.840 0.280 0.000 0.843 108 L CB -0.549 41.696 42.059 0.310 0.000 1.201 108 L HN 0.208 nan 8.230 nan 0.000 0.445 109 L N 3.481 124.824 121.223 0.200 0.000 2.461 109 L HA 0.045 4.384 4.340 -0.002 0.000 0.272 109 L C 1.323 178.304 176.870 0.185 0.000 1.197 109 L CA 0.059 54.931 54.840 0.053 0.000 0.836 109 L CB 0.614 42.518 42.059 -0.258 0.000 1.105 109 L HN 0.791 nan 8.230 nan 0.000 0.477 110 S N -1.056 114.763 115.700 0.199 0.000 3.382 110 S HA -0.185 4.284 4.470 -0.002 0.000 0.293 110 S C 0.432 175.247 174.600 0.359 0.000 1.262 110 S CA 1.189 59.604 58.200 0.358 0.000 0.969 110 S CB -1.639 61.835 63.200 0.456 0.000 1.136 110 S HN 1.009 nan 8.310 nan 0.000 0.635 111 T N -1.370 113.351 114.554 0.277 0.000 2.867 111 T HA 0.706 5.055 4.350 -0.002 0.000 0.286 111 T C 1.356 176.161 174.700 0.175 0.000 1.022 111 T CA 0.442 62.710 62.100 0.280 0.000 0.933 111 T CB 0.996 70.096 68.868 0.388 0.000 1.280 111 T HN 1.647 nan 8.240 nan 0.000 0.566 112 G N -0.040 108.817 108.800 0.096 0.000 2.596 112 G HA2 -0.331 3.629 3.960 -0.002 0.000 0.295 112 G HA3 -0.331 3.629 3.960 -0.002 0.000 0.295 112 G C 1.086 176.045 174.900 0.097 0.000 1.240 112 G CA 1.861 46.980 45.100 0.031 0.000 0.985 112 G HN 1.978 nan 8.290 nan 0.000 0.555 113 V N -3.035 116.925 119.914 0.076 0.000 3.141 113 V HA 0.138 4.258 4.120 -0.002 0.000 0.265 113 V C 2.015 178.318 176.094 0.349 0.000 1.126 113 V CA 2.388 64.777 62.300 0.148 0.000 1.141 113 V CB -0.587 31.296 31.823 0.100 0.000 0.743 113 V HN 0.709 nan 8.190 nan 0.000 0.492 114 Y N 1.671 122.038 120.300 0.112 0.000 2.457 114 Y HA 0.301 4.850 4.550 -0.002 0.000 0.263 114 Y C 2.589 178.644 175.900 0.258 0.000 1.164 114 Y CA -0.229 57.964 58.100 0.155 0.000 1.274 114 Y CB -0.391 38.146 38.460 0.128 0.000 1.097 114 Y HN 0.540 nan 8.280 nan 0.000 0.523 115 S N -1.516 114.399 115.700 0.359 0.000 2.561 115 S HA 0.095 4.564 4.470 -0.002 0.000 0.225 115 S C 1.934 176.676 174.600 0.237 0.000 0.977 115 S CA 0.554 58.930 58.200 0.293 0.000 0.926 115 S CB -0.573 62.753 63.200 0.209 0.000 0.769 115 S HN 0.525 nan 8.310 nan 0.000 0.533 116 G N 1.043 109.989 108.800 0.243 0.000 2.225 116 G HA2 0.027 3.987 3.960 -0.002 0.000 0.267 116 G HA3 0.027 3.987 3.960 -0.002 0.000 0.267 116 G C 1.064 176.036 174.900 0.119 0.000 1.024 116 G CA 0.408 45.617 45.100 0.183 0.000 0.784 116 G HN 1.855 nan 8.290 nan 0.000 0.507 117 G N -1.350 107.518 108.800 0.114 0.000 2.148 117 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.254 117 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.254 117 G C 0.260 175.204 174.900 0.074 0.000 0.981 117 G CA 1.513 46.664 45.100 0.085 0.000 0.670 117 G HN 1.304 nan 8.290 nan 0.000 0.528 118 K N 0.410 120.852 120.400 0.068 0.000 2.156 118 K HA 0.453 4.772 4.320 -0.002 0.000 0.254 118 K C -0.783 175.862 176.600 0.075 0.000 0.950 118 K CA -0.861 55.449 56.287 0.038 0.000 0.849 118 K CB 0.882 33.365 32.500 -0.029 0.000 1.100 118 K HN -0.005 nan 8.250 nan 0.000 0.434 119 D N 2.938 123.385 120.400 0.078 0.000 2.338 119 D HA 0.059 4.698 4.640 -0.002 0.000 0.255 119 D C -0.195 176.123 176.300 0.030 0.000 1.237 119 D CA 0.301 54.380 54.000 0.131 0.000 0.883 119 D CB 0.601 41.463 40.800 0.104 0.000 1.087 119 D HN 0.497 nan 8.370 nan 0.000 0.485 120 R N 3.566 124.115 120.500 0.081 0.000 2.577 120 R HA 0.142 4.481 4.340 -0.002 0.000 0.344 120 R C 1.690 177.955 176.300 -0.059 0.000 1.037 120 R CA -0.313 55.784 56.100 -0.004 0.000 1.102 120 R CB 0.418 30.732 30.300 0.023 0.000 1.313 120 R HN 0.460 nan 8.270 nan 0.000 0.561 121 L N 0.471 121.517 121.223 -0.295 0.000 1.971 121 L HA -0.217 4.123 4.340 -0.002 0.000 0.215 121 L C 1.633 178.311 176.870 -0.319 0.000 1.072 121 L CA 1.812 56.301 54.840 -0.585 0.000 0.758 121 L CB -0.228 41.039 42.059 -1.320 0.000 0.889 121 L HN 0.130 nan 8.230 nan 0.000 0.433 122 T N -0.858 113.533 114.554 -0.271 0.000 2.746 122 T HA -0.274 4.075 4.350 -0.002 0.000 0.267 122 T C 1.703 176.320 174.700 -0.140 0.000 1.039 122 T CA 1.705 63.692 62.100 -0.188 0.000 1.142 122 T CB -0.196 68.578 68.868 -0.156 0.000 0.866 122 T HN 0.464 nan 8.240 nan 0.000 0.444 123 Q N 0.541 120.280 119.800 -0.102 0.000 2.030 123 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 123 Q C 2.535 178.562 176.000 0.045 0.000 0.986 123 Q CA 1.872 57.651 55.803 -0.039 0.000 0.843 123 Q CB -0.326 28.408 28.738 -0.008 0.000 0.904 123 Q HN 0.435 nan 8.270 nan 0.000 0.420 124 S N -0.257 115.490 115.700 0.079 0.000 2.368 124 S HA -0.129 4.340 4.470 -0.002 0.000 0.224 124 S C 1.857 176.422 174.600 -0.059 0.000 1.029 124 S CA 1.005 59.319 58.200 0.190 0.000 0.988 124 S CB -0.322 63.025 63.200 0.244 0.000 0.838 124 S HN 0.442 nan 8.310 nan 0.000 0.462 125 L N 2.615 123.722 121.223 -0.194 0.000 2.046 125 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 125 L C 1.865 178.425 176.870 -0.517 0.000 1.077 125 L CA 1.809 56.373 54.840 -0.460 0.000 0.747 125 L CB -1.105 40.710 42.059 -0.407 0.000 0.896 125 L HN 0.245 nan 8.230 nan 0.000 0.432 126 N N -1.058 117.482 118.700 -0.267 0.000 2.120 126 N HA -0.188 4.551 4.740 -0.002 0.000 0.188 126 N C 1.873 177.217 175.510 -0.278 0.000 1.024 126 N CA 1.434 54.365 53.050 -0.198 0.000 0.852 126 N CB -0.409 37.947 38.487 -0.218 0.000 1.003 126 N HN 0.489 nan 8.380 nan 0.000 0.424 127 H N 0.409 119.354 119.070 -0.210 0.000 2.389 127 H HA -0.005 4.550 4.556 -0.002 0.000 0.299 127 H C 2.208 177.157 175.328 -0.631 0.000 1.081 127 H CA 0.533 56.430 56.048 -0.251 0.000 1.345 127 H CB -0.380 29.365 29.762 -0.027 0.000 1.393 127 H HN 0.188 nan 8.280 nan 0.000 0.520 128 L N 0.093 120.723 121.223 -0.988 0.000 1.989 128 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 128 L C 2.155 178.783 176.870 -0.404 0.000 1.071 128 L CA 1.328 55.516 54.840 -1.086 0.000 0.749 128 L CB -0.349 41.162 42.059 -0.914 0.000 0.890 128 L HN -0.022 nan 8.230 nan 0.000 0.431 129 F N 0.134 119.901 119.950 -0.306 0.000 2.095 129 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 129 F C 2.654 178.400 175.800 -0.090 0.000 1.104 129 F CA 1.781 59.636 58.000 -0.241 0.000 1.232 129 F CB -1.518 37.285 39.000 -0.328 0.000 0.987 129 F HN 0.071 nan 8.300 nan 0.000 0.475 130 T N -0.072 114.532 114.554 0.083 0.000 2.720 130 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 130 T C 2.256 177.008 174.700 0.087 0.000 1.037 130 T CA 1.500 63.641 62.100 0.069 0.000 1.144 130 T CB -0.653 68.241 68.868 0.044 0.000 0.864 130 T HN 0.287 nan 8.240 nan 0.000 0.444 131 A N 1.408 124.273 122.820 0.075 0.000 1.872 131 A HA 0.051 4.370 4.320 -0.002 0.000 0.214 131 A C 2.174 179.830 177.584 0.120 0.000 1.187 131 A CA 1.114 53.214 52.037 0.106 0.000 0.614 131 A CB -0.398 18.690 19.000 0.147 0.000 0.826 131 A HN 0.300 nan 8.150 nan 0.000 0.442 132 M N 0.232 119.924 119.600 0.154 0.000 2.562 132 M HA -0.011 4.468 4.480 -0.002 0.000 0.257 132 M C 0.696 177.115 176.300 0.199 0.000 1.099 132 M CA 0.658 56.073 55.300 0.191 0.000 1.099 132 M CB -1.293 31.475 32.600 0.279 0.000 1.427 132 M HN 0.270 nan 8.290 nan 0.000 0.489 133 D N 0.421 120.956 120.400 0.226 0.000 2.309 133 D HA -0.076 4.563 4.640 -0.002 0.000 0.212 133 D C 1.928 178.281 176.300 0.088 0.000 0.968 133 D CA 1.147 55.250 54.000 0.171 0.000 0.882 133 D CB -0.027 40.860 40.800 0.144 0.000 0.918 133 D HN 0.414 nan 8.370 nan 0.000 0.503 134 S N -0.786 114.961 115.700 0.077 0.000 2.561 134 S HA -0.031 4.438 4.470 -0.002 0.000 0.225 134 S C 1.110 175.730 174.600 0.032 0.000 0.977 134 S CA 0.277 58.506 58.200 0.049 0.000 0.926 134 S CB -0.339 62.890 63.200 0.049 0.000 0.769 134 S HN 0.248 nan 8.310 nan 0.000 0.533 135 T N -0.005 114.567 114.554 0.030 0.000 2.948 135 T HA 0.574 4.923 4.350 -0.002 0.000 0.285 135 T C -0.652 174.038 174.700 -0.016 0.000 1.019 135 T CA -0.416 61.688 62.100 0.005 0.000 1.013 135 T CB 1.501 70.370 68.868 0.002 0.000 1.117 135 T HN 0.234 nan 8.240 nan 0.000 0.533 136 D N -0.296 120.088 120.400 -0.027 0.000 2.593 136 D HA 0.493 5.132 4.640 -0.002 0.000 0.241 136 D C 0.356 176.624 176.300 -0.054 0.000 1.257 136 D CA -0.605 53.371 54.000 -0.041 0.000 0.828 136 D CB 0.135 40.919 40.800 -0.028 0.000 1.049 136 D HN 0.754 nan 8.370 nan 0.000 0.490 137 A N 0.390 123.173 122.820 -0.062 0.000 2.302 137 A HA 0.365 4.684 4.320 -0.002 0.000 0.285 137 A C -0.075 177.446 177.584 -0.104 0.000 1.105 137 A CA -0.682 51.317 52.037 -0.064 0.000 0.816 137 A CB 0.521 19.492 19.000 -0.048 0.000 1.067 137 A HN 0.077 nan 8.150 nan 0.000 0.489 138 D N 1.214 121.567 120.400 -0.079 0.000 2.371 138 D HA 0.327 4.966 4.640 -0.002 0.000 0.256 138 D C -0.394 175.862 176.300 -0.074 0.000 1.193 138 D CA 0.447 54.393 54.000 -0.090 0.000 0.881 138 D CB 1.115 41.893 40.800 -0.038 0.000 1.143 138 D HN 0.119 nan 8.370 nan 0.000 0.473 139 V N 3.156 122.988 119.914 -0.137 0.000 2.394 139 V HA 0.272 4.391 4.120 -0.002 0.000 0.282 139 V C 0.301 176.441 176.094 0.077 0.000 1.031 139 V CA -0.724 61.559 62.300 -0.029 0.000 0.881 139 V CB 1.939 33.720 31.823 -0.070 0.000 0.982 139 V HN 0.223 nan 8.190 nan 0.000 0.451 140 V N 6.605 126.602 119.914 0.138 0.000 2.376 140 V HA 0.466 4.585 4.120 -0.002 0.000 0.287 140 V C -0.111 176.087 176.094 0.173 0.000 1.015 140 V CA -0.401 61.975 62.300 0.127 0.000 0.834 140 V CB 1.526 33.435 31.823 0.143 0.000 1.001 140 V HN 0.672 nan 8.190 nan 0.000 0.428 141 I N 5.153 125.772 120.570 0.082 0.000 2.395 141 I HA 0.371 4.540 4.170 -0.002 0.000 0.289 141 I C -0.663 175.441 176.117 -0.021 0.000 1.023 141 I CA -0.270 61.102 61.300 0.120 0.000 1.350 141 I CB 0.698 38.748 38.000 0.084 0.000 1.409 141 I HN 0.480 nan 8.210 nan 0.000 0.507 142 Y N 5.234 125.602 120.300 0.113 0.000 2.360 142 Y HA 0.531 5.080 4.550 -0.002 0.000 0.337 142 Y C 0.434 176.403 175.900 0.114 0.000 1.039 142 Y CA -0.516 57.648 58.100 0.107 0.000 1.109 142 Y CB 1.653 40.174 38.460 0.102 0.000 1.201 142 Y HN 0.720 nan 8.280 nan 0.000 0.458 143 C N 1.226 120.644 119.300 0.197 0.000 3.318 143 C HA 0.659 5.118 4.460 -0.002 0.000 0.329 143 C C 0.289 175.344 174.990 0.109 0.000 1.449 143 C CA -0.903 58.213 59.018 0.163 0.000 1.397 143 C CB 2.398 30.265 27.740 0.212 0.000 1.810 143 C HN 0.868 nan 8.230 nan 0.000 0.449 144 R N 0.207 120.730 120.500 0.038 0.000 2.517 144 R HA 0.330 4.669 4.340 -0.002 0.000 0.265 144 R C -0.360 175.932 176.300 -0.013 0.000 0.921 144 R CA 0.138 56.244 56.100 0.011 0.000 1.054 144 R CB -0.117 30.170 30.300 -0.021 0.000 1.340 144 R HN 0.913 nan 8.270 nan 0.000 0.551 145 D N 0.802 121.185 120.400 -0.028 0.000 2.193 145 D HA 0.147 4.786 4.640 -0.002 0.000 0.244 145 D C 0.190 176.539 176.300 0.081 0.000 1.064 145 D CA -0.168 53.816 54.000 -0.026 0.000 0.845 145 D CB 1.865 42.551 40.800 -0.189 0.000 1.148 145 D HN -0.218 nan 8.370 nan 0.000 0.464 146 K N 2.095 122.536 120.400 0.069 0.000 2.057 146 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 146 K C 1.583 178.255 176.600 0.120 0.000 1.049 146 K CA 1.176 57.512 56.287 0.082 0.000 0.931 146 K CB 0.140 32.672 32.500 0.054 0.000 0.714 146 K HN 0.313 nan 8.250 nan 0.000 0.440 147 E N -0.334 119.959 120.200 0.155 0.000 2.072 147 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 147 E C 1.448 178.198 176.600 0.250 0.000 0.985 147 E CA 1.165 57.676 56.400 0.185 0.000 0.801 147 E CB -0.109 29.713 29.700 0.203 0.000 0.750 147 E HN 0.293 nan 8.360 nan 0.000 0.452 148 W N 1.366 122.673 121.300 0.012 0.000 2.358 148 W HA -0.054 4.606 4.660 -0.000 0.000 0.303 148 W C 2.300 178.825 176.519 0.010 0.000 1.208 148 W CA 1.346 58.699 57.345 0.012 0.000 1.274 148 W CB -0.809 28.662 29.460 0.018 0.000 1.138 148 W HN 0.250 nan 8.180 nan 0.000 0.515 149 E N 0.574 120.911 120.200 0.229 0.000 2.070 149 E HA -0.322 4.028 4.350 -0.002 0.000 0.197 149 E C 2.056 178.701 176.600 0.075 0.000 1.004 149 E CA 1.893 58.366 56.400 0.122 0.000 0.805 149 E CB -0.085 29.669 29.700 0.090 0.000 0.744 149 E HN 0.006 nan 8.360 nan 0.000 0.451 150 K N 0.781 121.223 120.400 0.070 0.000 2.026 150 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 150 K C 2.033 178.643 176.600 0.015 0.000 1.048 150 K CA 1.637 57.947 56.287 0.039 0.000 0.929 150 K CB 0.033 32.555 32.500 0.037 0.000 0.713 150 K HN 0.006 nan 8.250 nan 0.000 0.439 151 K N -0.083 120.316 120.400 -0.001 0.000 2.063 151 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 151 K C 2.067 178.635 176.600 -0.053 0.000 1.048 151 K CA 1.780 58.031 56.287 -0.059 0.000 0.928 151 K CB -0.212 32.197 32.500 -0.152 0.000 0.713 151 K HN 0.129 nan 8.250 nan 0.000 0.442 152 I N 0.287 120.838 120.570 -0.032 0.000 2.202 152 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 152 I C 2.600 178.739 176.117 0.037 0.000 1.091 152 I CA 0.912 62.208 61.300 -0.007 0.000 1.368 152 I CB -0.323 37.685 38.000 0.013 0.000 1.058 152 I HN 0.141 nan 8.210 nan 0.000 0.410 153 S N 0.542 116.262 115.700 0.034 0.000 2.365 153 S HA -0.262 4.207 4.470 -0.002 0.000 0.225 153 S C 1.958 176.572 174.600 0.024 0.000 1.039 153 S CA 1.864 60.085 58.200 0.036 0.000 1.033 153 S CB -0.273 62.943 63.200 0.028 0.000 0.887 153 S HN 0.432 nan 8.310 nan 0.000 0.447 154 E N 0.486 120.690 120.200 0.008 0.000 2.118 154 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 154 E C 2.341 178.934 176.600 -0.012 0.000 0.992 154 E CA 1.072 57.468 56.400 -0.007 0.000 0.804 154 E CB -0.295 29.395 29.700 -0.016 0.000 0.741 154 E HN 0.639 nan 8.360 nan 0.000 0.458 155 A N 0.967 123.791 122.820 0.006 0.000 1.930 155 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 155 A C 2.139 179.712 177.584 -0.018 0.000 1.175 155 A CA 0.864 52.915 52.037 0.023 0.000 0.627 155 A CB -0.453 18.610 19.000 0.106 0.000 0.815 155 A HN 0.128 nan 8.150 nan 0.000 0.443 156 I N -0.560 120.041 120.570 0.051 0.000 2.226 156 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 156 I C 2.771 178.846 176.117 -0.070 0.000 1.100 156 I CA 1.128 62.420 61.300 -0.013 0.000 1.374 156 I CB -0.283 37.784 38.000 0.112 0.000 1.057 156 I HN 0.336 nan 8.210 nan 0.000 0.413 157 Q N 0.211 119.991 119.800 -0.033 0.000 2.061 157 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 157 Q C 2.318 178.278 176.000 -0.067 0.000 0.984 157 Q CA 1.809 57.590 55.803 -0.037 0.000 0.846 157 Q CB -0.349 28.375 28.738 -0.022 0.000 0.902 157 Q HN 0.547 nan 8.270 nan 0.000 0.421 158 M N 0.164 119.714 119.600 -0.084 0.000 2.195 158 M HA -0.183 4.296 4.480 -0.002 0.000 0.260 158 M C 0.924 177.146 176.300 -0.131 0.000 1.066 158 M CA 1.333 56.575 55.300 -0.097 0.000 1.089 158 M CB -0.067 32.475 32.600 -0.097 0.000 1.377 158 M HN 0.047 nan 8.290 nan 0.000 0.411 159 R N 0.000 120.382 120.500 -0.197 0.000 2.786 159 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 159 R CA 0.000 55.964 56.100 -0.227 0.000 0.921 159 R CB 0.000 30.045 30.300 -0.425 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535