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 3gou_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTAEEKSL VSGLWGKVNV DEVGGEALGR LLIVYPWTQR FFDSFGDLST DATA SEQUENCE PDAVMSNAKV KAHGKKVLNS FSDGLKNLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VCVLAHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.639 176.094 -0.759 0.000 1.182 1 V CA 0.000 61.896 62.300 -0.673 0.000 1.235 1 V CB 0.000 31.597 31.823 -0.377 0.000 1.184 2 H N -0.581 118.474 119.070 -0.026 0.000 1.997 2 H HA 0.504 5.063 4.556 0.005 0.000 0.148 2 H C 0.557 175.865 175.328 -0.033 0.000 1.058 2 H CA 0.499 56.531 56.048 -0.026 0.000 1.092 2 H CB 0.276 30.025 29.762 -0.021 0.000 0.873 2 H HN 0.604 nan 8.280 nan 0.000 0.301 3 L N 3.724 125.010 121.223 0.106 0.000 3.795 3 L HA -0.180 4.161 4.340 0.002 0.000 0.489 3 L C 0.301 177.165 176.870 -0.009 0.000 1.259 3 L CA 0.630 55.476 54.840 0.011 0.000 0.765 3 L CB -1.513 40.519 42.059 -0.045 0.000 1.519 3 L HN 0.620 nan 8.230 nan 0.000 0.842 4 T N -2.886 111.669 114.554 0.001 0.000 2.855 4 T HA 0.345 4.696 4.350 0.002 0.000 0.322 4 T C 1.656 176.344 174.700 -0.021 0.000 1.088 4 T CA 0.009 62.104 62.100 -0.008 0.000 1.104 4 T CB 1.349 70.212 68.868 -0.008 0.000 0.996 4 T HN 0.483 nan 8.240 nan 0.000 0.549 5 A N 1.503 124.312 122.820 -0.018 0.000 1.896 5 A HA -0.253 4.069 4.320 0.002 0.000 0.220 5 A C 2.254 179.823 177.584 -0.025 0.000 1.206 5 A CA 2.620 54.644 52.037 -0.021 0.000 0.647 5 A CB -1.490 17.501 19.000 -0.016 0.000 0.828 5 A HN 1.111 nan 8.150 nan 0.000 0.455 6 E N 0.070 120.257 120.200 -0.022 0.000 2.035 6 E HA -0.253 4.098 4.350 0.002 0.000 0.204 6 E C 1.861 178.441 176.600 -0.033 0.000 1.025 6 E CA 2.291 58.677 56.400 -0.023 0.000 0.835 6 E CB -0.546 29.142 29.700 -0.021 0.000 0.764 6 E HN 0.705 nan 8.360 nan 0.000 0.457 7 E N -0.281 119.895 120.200 -0.039 0.000 2.086 7 E HA -0.257 4.094 4.350 0.002 0.000 0.200 7 E C 2.090 178.641 176.600 -0.082 0.000 1.012 7 E CA 1.418 57.783 56.400 -0.058 0.000 0.812 7 E CB -0.166 29.502 29.700 -0.054 0.000 0.743 7 E HN 0.017 nan 8.360 nan 0.000 0.453 8 K N 0.750 121.107 120.400 -0.072 0.000 2.063 8 K HA -0.150 4.171 4.320 0.002 0.000 0.208 8 K C 2.285 178.842 176.600 -0.070 0.000 1.048 8 K CA 1.715 57.950 56.287 -0.085 0.000 0.928 8 K CB -0.649 31.812 32.500 -0.066 0.000 0.713 8 K HN 0.156 nan 8.250 nan 0.000 0.442 9 S N 0.210 115.884 115.700 -0.044 0.000 2.368 9 S HA -0.096 4.376 4.470 0.002 0.000 0.224 9 S C 2.246 176.836 174.600 -0.016 0.000 1.029 9 S CA 1.029 59.215 58.200 -0.024 0.000 0.988 9 S CB -0.401 62.790 63.200 -0.015 0.000 0.838 9 S HN 0.297 nan 8.310 nan 0.000 0.462 10 L N 1.108 122.315 121.223 -0.026 0.000 1.989 10 L HA -0.089 4.252 4.340 0.002 0.000 0.211 10 L C 2.804 179.678 176.870 0.007 0.000 1.071 10 L CA 1.488 56.321 54.840 -0.011 0.000 0.749 10 L CB -0.874 41.171 42.059 -0.023 0.000 0.890 10 L HN 0.239 nan 8.230 nan 0.000 0.431 11 V N -0.488 119.367 119.914 -0.097 0.000 2.332 11 V HA -0.293 3.828 4.120 0.002 0.000 0.248 11 V C 2.533 178.611 176.094 -0.026 0.000 1.055 11 V CA 2.165 64.317 62.300 -0.247 0.000 1.038 11 V CB -0.529 30.980 31.823 -0.524 0.000 0.651 11 V HN 0.458 nan 8.190 nan 0.000 0.450 12 S N 0.580 116.276 115.700 -0.008 0.000 2.387 12 S HA -0.077 4.394 4.470 0.002 0.000 0.226 12 S C 2.154 176.841 174.600 0.145 0.000 1.026 12 S CA 1.082 59.328 58.200 0.076 0.000 0.972 12 S CB -0.782 62.438 63.200 0.034 0.000 0.814 12 S HN 0.649 nan 8.310 nan 0.000 0.477 13 G N 2.482 111.337 108.800 0.091 0.000 2.476 13 G HA2 -0.184 3.777 3.960 0.002 0.000 0.218 13 G HA3 -0.184 3.777 3.960 0.002 0.000 0.218 13 G C 1.304 176.261 174.900 0.094 0.000 1.164 13 G CA 0.741 45.886 45.100 0.075 0.000 0.768 13 G HN 0.373 nan 8.290 nan 0.000 0.560 14 L N -0.991 120.320 121.223 0.147 0.000 2.072 14 L HA 0.002 4.343 4.340 0.002 0.000 0.205 14 L C 2.612 179.651 176.870 0.281 0.000 1.079 14 L CA 1.133 56.017 54.840 0.073 0.000 0.752 14 L CB -0.648 41.503 42.059 0.153 0.000 0.906 14 L HN 0.484 nan 8.230 nan 0.000 0.436 15 W N 0.966 122.382 121.300 0.194 0.000 2.318 15 W HA -0.225 4.436 4.660 0.001 0.000 0.313 15 W C 2.073 178.688 176.519 0.159 0.000 1.221 15 W CA 1.464 58.929 57.345 0.201 0.000 1.266 15 W CB -0.314 29.255 29.460 0.181 0.000 1.150 15 W HN 0.270 nan 8.180 nan 0.000 0.496 16 G N 0.391 109.358 108.800 0.279 0.000 2.532 16 G HA2 -0.295 3.666 3.960 0.002 0.000 0.222 16 G HA3 -0.295 3.666 3.960 0.002 0.000 0.222 16 G C 1.314 176.283 174.900 0.114 0.000 1.102 16 G CA 1.077 46.273 45.100 0.159 0.000 0.742 16 G HN 0.339 nan 8.290 nan 0.000 0.577 17 K N -0.518 119.983 120.400 0.167 0.000 2.374 17 K HA 0.318 4.639 4.320 0.002 0.000 0.202 17 K C 0.116 176.857 176.600 0.235 0.000 1.040 17 K CA -0.412 56.006 56.287 0.218 0.000 1.085 17 K CB 1.449 34.144 32.500 0.326 0.000 0.873 17 K HN 0.094 nan 8.250 nan 0.000 0.539 18 V N 2.951 122.940 119.914 0.126 0.000 2.740 18 V HA -0.050 4.071 4.120 0.002 0.000 0.303 18 V C 0.333 176.323 176.094 -0.173 0.000 1.054 18 V CA -0.289 61.952 62.300 -0.099 0.000 1.106 18 V CB 0.686 32.237 31.823 -0.454 0.000 0.957 18 V HN 0.308 nan 8.190 nan 0.000 0.486 19 N N 4.546 123.151 118.700 -0.158 0.000 2.402 19 N HA 0.051 4.792 4.740 0.002 0.000 0.252 19 N C 0.680 176.097 175.510 -0.154 0.000 1.118 19 N CA 0.250 53.229 53.050 -0.119 0.000 0.945 19 N CB 1.339 39.788 38.487 -0.063 0.000 1.147 19 N HN 0.444 nan 8.380 nan 0.000 0.495 20 V N 3.288 123.114 119.914 -0.147 0.000 2.332 20 V HA -0.204 3.917 4.120 0.002 0.000 0.248 20 V C 1.120 177.164 176.094 -0.083 0.000 1.055 20 V CA 1.885 64.104 62.300 -0.135 0.000 1.038 20 V CB -0.161 31.611 31.823 -0.085 0.000 0.651 20 V HN 0.656 nan 8.190 nan 0.000 0.450 21 D N -1.416 118.950 120.400 -0.058 0.000 2.347 21 D HA -0.048 4.593 4.640 0.002 0.000 0.213 21 D C 1.857 178.138 176.300 -0.032 0.000 0.985 21 D CA 0.647 54.627 54.000 -0.034 0.000 0.879 21 D CB 0.587 41.373 40.800 -0.023 0.000 0.919 21 D HN 0.487 nan 8.370 nan 0.000 0.526 22 E N -0.543 119.629 120.200 -0.045 0.000 2.406 22 E HA 0.054 4.405 4.350 0.002 0.000 0.204 22 E C 1.865 178.437 176.600 -0.046 0.000 0.820 22 E CA 0.018 56.403 56.400 -0.025 0.000 1.136 22 E CB 0.079 29.780 29.700 0.002 0.000 1.129 22 E HN -0.174 nan 8.360 nan 0.000 0.530 23 V N 0.538 120.384 119.914 -0.113 0.000 2.392 23 V HA -0.176 3.946 4.120 0.002 0.000 0.249 23 V C 2.104 178.089 176.094 -0.182 0.000 1.059 23 V CA 2.188 64.349 62.300 -0.233 0.000 1.051 23 V CB -0.729 30.863 31.823 -0.385 0.000 0.658 23 V HN 0.452 nan 8.190 nan 0.000 0.455 24 G N -0.326 108.398 108.800 -0.127 0.000 2.404 24 G HA2 -0.128 3.833 3.960 0.002 0.000 0.215 24 G HA3 -0.128 3.833 3.960 0.002 0.000 0.215 24 G C 1.629 176.500 174.900 -0.048 0.000 1.174 24 G CA 0.804 45.857 45.100 -0.077 0.000 0.780 24 G HN 0.581 nan 8.290 nan 0.000 0.537 25 G N 0.221 109.001 108.800 -0.032 0.000 2.432 25 G HA2 -0.101 3.860 3.960 0.002 0.000 0.219 25 G HA3 -0.101 3.860 3.960 0.002 0.000 0.219 25 G C 1.578 176.457 174.900 -0.034 0.000 1.135 25 G CA 1.032 46.124 45.100 -0.012 0.000 0.767 25 G HN 0.513 nan 8.290 nan 0.000 0.550 26 E N -0.001 120.167 120.200 -0.054 0.000 2.152 26 E HA 0.101 4.452 4.350 0.002 0.000 0.192 26 E C 2.811 179.361 176.600 -0.082 0.000 0.983 26 E CA 0.621 56.984 56.400 -0.061 0.000 0.818 26 E CB -0.034 29.634 29.700 -0.052 0.000 0.758 26 E HN 0.410 nan 8.360 nan 0.000 0.467 27 A N 0.901 123.666 122.820 -0.092 0.000 1.898 27 A HA -0.072 4.249 4.320 0.002 0.000 0.214 27 A C 2.080 179.641 177.584 -0.040 0.000 1.183 27 A CA 0.516 52.506 52.037 -0.078 0.000 0.622 27 A CB -0.417 18.526 19.000 -0.096 0.000 0.824 27 A HN 0.251 nan 8.150 nan 0.000 0.444 28 L N -0.440 120.764 121.223 -0.032 0.000 2.093 28 L HA -0.109 4.233 4.340 0.002 0.000 0.208 28 L C 2.484 179.296 176.870 -0.097 0.000 1.085 28 L CA 1.671 56.488 54.840 -0.039 0.000 0.755 28 L CB -0.769 41.273 42.059 -0.029 0.000 0.904 28 L HN 0.468 nan 8.230 nan 0.000 0.435 29 G N -0.618 108.129 108.800 -0.089 0.000 2.422 29 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 29 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 29 G C 1.676 176.521 174.900 -0.092 0.000 1.140 29 G CA 0.231 45.273 45.100 -0.096 0.000 0.775 29 G HN 0.327 nan 8.290 nan 0.000 0.545 30 R N -0.725 119.726 120.500 -0.082 0.000 2.127 30 R HA 0.166 4.507 4.340 0.002 0.000 0.217 30 R C 2.434 178.691 176.300 -0.072 0.000 1.074 30 R CA 0.522 56.567 56.100 -0.091 0.000 0.991 30 R CB -0.401 29.842 30.300 -0.096 0.000 0.895 30 R HN 0.368 nan 8.270 nan 0.000 0.450 31 L N 1.182 122.399 121.223 -0.011 0.000 2.131 31 L HA -0.121 4.220 4.340 0.002 0.000 0.210 31 L C 1.969 178.847 176.870 0.014 0.000 1.092 31 L CA 1.415 56.309 54.840 0.090 0.000 0.759 31 L CB -0.127 41.984 42.059 0.087 0.000 0.903 31 L HN 0.129 nan 8.230 nan 0.000 0.435 32 L N -1.043 120.140 121.223 -0.067 0.000 2.027 32 L HA -0.212 4.129 4.340 0.002 0.000 0.206 32 L C 2.462 179.270 176.870 -0.103 0.000 1.074 32 L CA 1.541 56.324 54.840 -0.095 0.000 0.745 32 L CB -0.397 41.562 42.059 -0.165 0.000 0.898 32 L HN 0.267 nan 8.230 nan 0.000 0.433 33 I N -0.882 119.619 120.570 -0.114 0.000 2.179 33 I HA -0.250 3.921 4.170 0.002 0.000 0.242 33 I C 2.319 178.326 176.117 -0.184 0.000 1.088 33 I CA 1.051 62.277 61.300 -0.124 0.000 1.357 33 I CB -0.188 37.742 38.000 -0.117 0.000 1.051 33 I HN 0.022 nan 8.210 nan 0.000 0.409 34 V N -0.793 118.955 119.914 -0.277 0.000 2.591 34 V HA -0.175 3.947 4.120 0.002 0.000 0.249 34 V C 0.219 175.845 176.094 -0.780 0.000 1.053 34 V CA 1.208 63.193 62.300 -0.524 0.000 1.068 34 V CB -0.628 30.788 31.823 -0.678 0.000 0.689 34 V HN 0.330 nan 8.190 nan 0.000 0.462 35 Y N -0.823 119.238 120.300 -0.398 0.000 2.658 35 Y HA 0.400 4.950 4.550 0.001 0.000 0.362 35 Y C -1.891 173.525 175.900 -0.807 0.000 1.017 35 Y CA -2.627 54.931 58.100 -0.902 0.000 1.134 35 Y CB 0.449 38.134 38.460 -1.290 0.000 1.144 35 Y HN 0.155 nan 8.280 nan 0.000 0.655 36 P HA -0.218 nan 4.420 nan 0.000 0.218 36 P C 1.273 178.592 177.300 0.032 0.000 1.146 36 P CA 1.762 64.830 63.100 -0.053 0.000 0.820 36 P CB -0.084 31.646 31.700 0.050 0.000 0.778 37 W N 0.089 121.472 121.300 0.137 0.000 2.721 37 W HA -0.041 4.619 4.660 0.000 0.000 0.245 37 W C 1.144 177.770 176.519 0.178 0.000 1.276 37 W CA 1.316 58.732 57.345 0.118 0.000 1.342 37 W CB -2.264 27.256 29.460 0.100 0.000 1.135 37 W HN -0.055 nan 8.180 nan 0.000 0.654 38 T N -2.360 112.149 114.554 -0.075 0.000 3.088 38 T HA -0.055 4.296 4.350 0.002 0.000 0.259 38 T C 1.491 176.432 174.700 0.401 0.000 1.122 38 T CA 0.975 63.203 62.100 0.212 0.000 1.095 38 T CB -0.393 68.515 68.868 0.067 0.000 0.930 38 T HN 0.443 nan 8.240 nan 0.000 0.508 39 Q N 0.622 120.573 119.800 0.252 0.000 2.437 39 Q HA 0.052 4.393 4.340 0.002 0.000 0.210 39 Q C 2.318 178.416 176.000 0.163 0.000 0.972 39 Q CA 0.460 56.431 55.803 0.280 0.000 0.903 39 Q CB -0.234 28.589 28.738 0.142 0.000 0.967 39 Q HN 0.571 nan 8.270 nan 0.000 0.486 40 R N 0.269 120.781 120.500 0.020 0.000 2.170 40 R HA -0.162 4.179 4.340 0.002 0.000 0.242 40 R C 0.788 176.830 176.300 -0.430 0.000 1.145 40 R CA 1.378 57.320 56.100 -0.263 0.000 0.984 40 R CB -0.036 29.965 30.300 -0.498 0.000 0.869 40 R HN 0.176 nan 8.270 nan 0.000 0.455 41 F N -1.269 118.537 119.950 -0.239 0.000 2.693 41 F HA 0.223 4.751 4.527 0.002 0.000 0.303 41 F C -0.062 175.263 175.800 -0.792 0.000 1.097 41 F CA -0.120 57.556 58.000 -0.539 0.000 1.330 41 F CB 0.572 39.109 39.000 -0.771 0.000 1.067 41 F HN -0.101 nan 8.300 nan 0.000 0.565 42 F N -0.656 119.284 119.950 -0.016 0.000 2.761 42 F HA 0.265 4.793 4.527 0.001 0.000 0.367 42 F C 0.586 176.449 175.800 0.104 0.000 1.386 42 F CA -0.607 57.296 58.000 -0.162 0.000 1.177 42 F CB 0.011 38.638 39.000 -0.623 0.000 1.092 42 F HN -0.203 nan 8.300 nan 0.000 0.517 43 D N 0.091 120.612 120.400 0.201 0.000 2.352 43 D HA -0.021 4.620 4.640 0.002 0.000 0.232 43 D C 1.392 177.812 176.300 0.200 0.000 1.055 43 D CA 0.628 54.724 54.000 0.161 0.000 0.891 43 D CB 0.211 41.052 40.800 0.068 0.000 0.897 43 D HN 0.262 nan 8.370 nan 0.000 0.529 44 S N -1.532 114.369 115.700 0.336 0.000 2.855 44 S HA 0.212 4.683 4.470 0.002 0.000 0.249 44 S C 0.792 175.487 174.600 0.158 0.000 1.033 44 S CA -0.614 57.710 58.200 0.208 0.000 1.038 44 S CB -0.632 62.641 63.200 0.121 0.000 0.960 44 S HN 0.048 nan 8.310 nan 0.000 0.548 45 F N 2.376 122.375 119.950 0.082 0.000 2.678 45 F HA 0.465 4.993 4.527 0.003 0.000 0.305 45 F C 1.758 177.581 175.800 0.038 0.000 1.090 45 F CA 0.408 58.447 58.000 0.065 0.000 1.272 45 F CB 0.646 39.697 39.000 0.086 0.000 1.060 45 F HN 0.552 nan 8.300 nan 0.000 0.576 46 G N 0.770 109.670 108.800 0.166 0.000 2.525 46 G HA2 -0.322 3.639 3.960 0.002 0.000 0.248 46 G HA3 -0.322 3.639 3.960 0.002 0.000 0.248 46 G C -0.821 174.141 174.900 0.104 0.000 1.238 46 G CA -0.174 44.984 45.100 0.098 0.000 0.926 46 G HN 0.242 nan 8.290 nan 0.000 0.574 47 D N 0.489 120.931 120.400 0.070 0.000 2.308 47 D HA 0.540 5.181 4.640 0.002 0.000 0.251 47 D C 1.361 177.692 176.300 0.052 0.000 1.127 47 D CA -0.084 53.949 54.000 0.054 0.000 0.876 47 D CB 0.691 41.511 40.800 0.034 0.000 1.176 47 D HN 0.434 nan 8.370 nan 0.000 0.446 48 L N 2.459 123.708 121.223 0.044 0.000 2.920 48 L HA 0.046 4.387 4.340 0.002 0.000 0.257 48 L C 2.087 178.963 176.870 0.010 0.000 1.150 48 L CA 0.053 54.907 54.840 0.024 0.000 0.959 48 L CB 0.048 42.123 42.059 0.027 0.000 1.321 48 L HN 0.421 nan 8.230 nan 0.000 0.555 49 S N -0.559 115.150 115.700 0.016 0.000 2.462 49 S HA -0.113 4.358 4.470 0.002 0.000 0.243 49 S C 1.039 175.639 174.600 0.000 0.000 1.003 49 S CA 1.141 59.347 58.200 0.010 0.000 0.970 49 S CB -0.932 62.276 63.200 0.013 0.000 0.762 49 S HN 0.530 nan 8.310 nan 0.000 0.510 50 T N -3.324 111.227 114.554 -0.005 0.000 2.909 50 T HA 0.565 4.916 4.350 0.002 0.000 0.299 50 T C -2.652 172.035 174.700 -0.021 0.000 1.073 50 T CA -2.063 60.029 62.100 -0.013 0.000 0.999 50 T CB 2.156 71.018 68.868 -0.010 0.000 1.098 50 T HN -0.222 nan 8.240 nan 0.000 0.477 51 P HA -0.211 nan 4.420 nan 0.000 0.216 51 P C 1.395 178.674 177.300 -0.035 0.000 1.167 51 P CA 1.778 64.853 63.100 -0.042 0.000 0.914 51 P CB -0.097 31.574 31.700 -0.048 0.000 0.793 52 D N -0.348 120.035 120.400 -0.029 0.000 2.228 52 D HA -0.170 4.471 4.640 0.002 0.000 0.203 52 D C 1.706 177.996 176.300 -0.017 0.000 0.988 52 D CA 1.557 55.544 54.000 -0.023 0.000 0.864 52 D CB -0.626 40.163 40.800 -0.019 0.000 0.928 52 D HN 0.184 nan 8.370 nan 0.000 0.469 53 A N 1.054 123.866 122.820 -0.014 0.000 1.903 53 A HA 0.046 4.368 4.320 0.002 0.000 0.213 53 A C 2.584 180.166 177.584 -0.004 0.000 1.185 53 A CA 0.501 52.535 52.037 -0.005 0.000 0.628 53 A CB -0.580 18.419 19.000 -0.000 0.000 0.830 53 A HN 0.160 nan 8.150 nan 0.000 0.446 54 V N 0.328 120.234 119.914 -0.014 0.000 2.407 54 V HA -0.214 3.908 4.120 0.002 0.000 0.248 54 V C 2.196 178.276 176.094 -0.023 0.000 1.055 54 V CA 1.733 64.019 62.300 -0.023 0.000 1.049 54 V CB -0.521 31.275 31.823 -0.046 0.000 0.662 54 V HN 0.534 nan 8.190 nan 0.000 0.455 55 M N -0.781 118.804 119.600 -0.025 0.000 2.563 55 M HA 0.117 4.598 4.480 0.002 0.000 0.231 55 M C 1.402 177.694 176.300 -0.013 0.000 1.136 55 M CA 0.575 55.861 55.300 -0.024 0.000 1.026 55 M CB -0.019 32.562 32.600 -0.032 0.000 1.597 55 M HN 0.369 nan 8.290 nan 0.000 0.495 56 S N -0.711 114.985 115.700 -0.006 0.000 2.559 56 S HA 0.093 4.564 4.470 0.002 0.000 0.226 56 S C 0.797 175.402 174.600 0.008 0.000 1.030 56 S CA -0.457 57.743 58.200 -0.001 0.000 0.956 56 S CB 0.169 63.368 63.200 -0.002 0.000 0.900 56 S HN 0.461 nan 8.310 nan 0.000 0.510 57 N N 2.747 121.457 118.700 0.017 0.000 2.386 57 N HA 0.054 4.795 4.740 0.002 0.000 0.273 57 N C 1.144 176.677 175.510 0.039 0.000 1.331 57 N CA 0.447 53.518 53.050 0.036 0.000 0.891 57 N CB 0.802 39.325 38.487 0.060 0.000 1.139 57 N HN 0.336 nan 8.380 nan 0.000 0.487 58 A N 4.988 127.821 122.820 0.023 0.000 1.908 58 A HA -0.190 4.131 4.320 0.002 0.000 0.218 58 A C 2.149 179.749 177.584 0.026 0.000 1.181 58 A CA 1.562 53.608 52.037 0.015 0.000 0.627 58 A CB -0.270 18.729 19.000 -0.001 0.000 0.818 58 A HN 0.794 nan 8.150 nan 0.000 0.445 59 K N -0.510 119.896 120.400 0.010 0.000 2.057 59 K HA -0.044 4.277 4.320 0.002 0.000 0.206 59 K C 1.816 178.526 176.600 0.183 0.000 1.050 59 K CA 1.327 57.598 56.287 -0.027 0.000 0.935 59 K CB -0.270 32.062 32.500 -0.281 0.000 0.715 59 K HN 0.181 nan 8.250 nan 0.000 0.439 60 V N 1.848 121.925 119.914 0.272 0.000 2.252 60 V HA -0.309 3.812 4.120 0.002 0.000 0.249 60 V C 2.308 178.504 176.094 0.170 0.000 1.056 60 V CA 1.951 64.402 62.300 0.252 0.000 1.022 60 V CB -0.418 31.454 31.823 0.081 0.000 0.641 60 V HN 0.379 nan 8.190 nan 0.000 0.445 61 K N -0.338 120.121 120.400 0.100 0.000 2.020 61 K HA -0.215 4.106 4.320 0.002 0.000 0.212 61 K C 2.199 178.845 176.600 0.076 0.000 1.050 61 K CA 1.781 58.105 56.287 0.062 0.000 0.929 61 K CB -0.407 32.114 32.500 0.035 0.000 0.714 61 K HN 0.493 nan 8.250 nan 0.000 0.443 62 A N -0.030 122.846 122.820 0.092 0.000 2.014 62 A HA -0.161 4.160 4.320 0.002 0.000 0.218 62 A C 1.774 179.441 177.584 0.139 0.000 1.163 62 A CA 1.473 53.562 52.037 0.086 0.000 0.652 62 A CB -0.530 18.507 19.000 0.061 0.000 0.808 62 A HN 0.424 nan 8.150 nan 0.000 0.449 63 H N -0.655 118.492 119.070 0.128 0.000 2.512 63 H HA 0.135 4.692 4.556 0.002 0.000 0.279 63 H C 2.020 177.445 175.328 0.162 0.000 0.999 63 H CA 1.262 57.426 56.048 0.193 0.000 1.283 63 H CB -0.259 29.728 29.762 0.375 0.000 1.421 63 H HN 0.314 nan 8.280 nan 0.000 0.554 64 G N 0.767 109.613 108.800 0.076 0.000 2.402 64 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 64 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 64 G C 1.652 176.542 174.900 -0.016 0.000 1.162 64 G CA 0.381 45.485 45.100 0.006 0.000 0.777 64 G HN 0.273 nan 8.290 nan 0.000 0.539 65 K N 0.533 120.934 120.400 0.002 0.000 2.074 65 K HA -0.133 4.189 4.320 0.002 0.000 0.209 65 K C 2.560 179.173 176.600 0.022 0.000 1.048 65 K CA 1.439 57.733 56.287 0.011 0.000 0.926 65 K CB -0.218 32.293 32.500 0.018 0.000 0.713 65 K HN 0.246 nan 8.250 nan 0.000 0.444 66 K N 0.309 120.699 120.400 -0.018 0.000 2.063 66 K HA -0.117 4.204 4.320 0.002 0.000 0.208 66 K C 2.071 178.683 176.600 0.019 0.000 1.048 66 K CA 1.134 57.412 56.287 -0.015 0.000 0.928 66 K CB -0.108 32.355 32.500 -0.061 0.000 0.713 66 K HN -0.078 nan 8.250 nan 0.000 0.442 67 V N 1.601 121.499 119.914 -0.027 0.000 2.407 67 V HA -0.231 3.890 4.120 0.002 0.000 0.248 67 V C 2.165 178.456 176.094 0.328 0.000 1.055 67 V CA 1.441 63.820 62.300 0.131 0.000 1.049 67 V CB -0.363 31.526 31.823 0.110 0.000 0.662 67 V HN 0.335 nan 8.190 nan 0.000 0.455 68 L N 0.293 121.663 121.223 0.245 0.000 2.012 68 L HA -0.226 4.115 4.340 0.002 0.000 0.210 68 L C 2.437 179.584 176.870 0.461 0.000 1.073 68 L CA 1.995 57.044 54.840 0.349 0.000 0.748 68 L CB -0.745 41.407 42.059 0.155 0.000 0.891 68 L HN 0.450 nan 8.230 nan 0.000 0.431 69 N N -0.257 118.615 118.700 0.286 0.000 2.166 69 N HA -0.156 4.585 4.740 0.002 0.000 0.186 69 N C 1.954 177.590 175.510 0.211 0.000 1.019 69 N CA 1.546 54.738 53.050 0.237 0.000 0.856 69 N CB -0.410 38.159 38.487 0.136 0.000 0.993 69 N HN 0.369 nan 8.380 nan 0.000 0.426 70 S N -0.699 115.126 115.700 0.209 0.000 2.453 70 S HA 0.013 4.484 4.470 0.002 0.000 0.231 70 S C 1.844 176.592 174.600 0.246 0.000 1.005 70 S CA 0.333 58.612 58.200 0.131 0.000 0.949 70 S CB -0.564 62.751 63.200 0.191 0.000 0.774 70 S HN 0.184 nan 8.310 nan 0.000 0.510 71 F N 2.280 122.397 119.950 0.279 0.000 2.128 71 F HA 0.059 4.587 4.527 0.001 0.000 0.295 71 F C 2.945 178.785 175.800 0.067 0.000 1.100 71 F CA 1.298 59.431 58.000 0.222 0.000 1.260 71 F CB -0.637 38.515 39.000 0.253 0.000 1.009 71 F HN 0.151 nan 8.300 nan 0.000 0.476 72 S N -0.064 115.883 115.700 0.411 0.000 2.374 72 S HA -0.240 4.231 4.470 0.002 0.000 0.227 72 S C 1.599 176.238 174.600 0.065 0.000 1.037 72 S CA 1.730 60.082 58.200 0.255 0.000 1.024 72 S CB -0.431 63.037 63.200 0.446 0.000 0.861 72 S HN 0.342 nan 8.310 nan 0.000 0.456 73 D N 0.791 121.218 120.400 0.045 0.000 2.144 73 D HA -0.020 4.621 4.640 0.002 0.000 0.199 73 D C 2.122 178.333 176.300 -0.149 0.000 0.984 73 D CA 1.175 55.124 54.000 -0.086 0.000 0.834 73 D CB -0.764 39.928 40.800 -0.180 0.000 0.955 73 D HN 0.460 nan 8.370 nan 0.000 0.465 74 G N 0.223 108.973 108.800 -0.084 0.000 2.408 74 G HA2 -0.176 3.786 3.960 0.002 0.000 0.217 74 G HA3 -0.176 3.786 3.960 0.002 0.000 0.217 74 G C 1.525 176.399 174.900 -0.042 0.000 1.150 74 G CA 0.179 45.305 45.100 0.043 0.000 0.776 74 G HN 0.216 nan 8.290 nan 0.000 0.542 75 L N -0.059 121.100 121.223 -0.106 0.000 2.456 75 L HA 0.117 4.458 4.340 0.002 0.000 0.224 75 L C 2.256 179.039 176.870 -0.144 0.000 1.148 75 L CA 1.123 55.845 54.840 -0.197 0.000 0.825 75 L CB 0.129 41.938 42.059 -0.418 0.000 0.937 75 L HN 0.131 nan 8.230 nan 0.000 0.450 76 K N -0.719 119.620 120.400 -0.101 0.000 2.372 76 K HA 0.226 4.548 4.320 0.002 0.000 0.200 76 K C 0.168 176.723 176.600 -0.075 0.000 1.022 76 K CA 0.002 56.244 56.287 -0.074 0.000 1.125 76 K CB 0.379 32.849 32.500 -0.050 0.000 0.855 76 K HN 0.139 nan 8.250 nan 0.000 0.524 77 N N 0.851 119.502 118.700 -0.083 0.000 2.577 77 N HA 0.107 4.848 4.740 0.002 0.000 0.285 77 N C 0.586 176.053 175.510 -0.070 0.000 1.658 77 N CA 0.090 53.092 53.050 -0.081 0.000 0.865 77 N CB 0.688 39.112 38.487 -0.105 0.000 1.419 77 N HN 0.010 nan 8.380 nan 0.000 0.495 78 L N -0.127 121.051 121.223 -0.074 0.000 2.187 78 L HA -0.154 4.187 4.340 0.002 0.000 0.213 78 L C 1.383 178.208 176.870 -0.075 0.000 1.100 78 L CA 1.289 56.083 54.840 -0.077 0.000 0.765 78 L CB -0.032 41.972 42.059 -0.092 0.000 0.904 78 L HN -0.020 nan 8.230 nan 0.000 0.437 79 D N -0.798 119.561 120.400 -0.069 0.000 2.234 79 D HA -0.094 4.547 4.640 0.002 0.000 0.205 79 D C 1.004 177.266 176.300 -0.063 0.000 0.962 79 D CA 0.947 54.909 54.000 -0.064 0.000 0.855 79 D CB -0.058 40.709 40.800 -0.056 0.000 0.951 79 D HN 0.120 nan 8.370 nan 0.000 0.500 80 N N 0.093 118.754 118.700 -0.065 0.000 2.642 80 N HA 0.086 4.827 4.740 0.002 0.000 0.308 80 N C 0.504 175.975 175.510 -0.065 0.000 1.914 80 N CA -0.086 52.922 53.050 -0.070 0.000 0.893 80 N CB 0.079 38.521 38.487 -0.075 0.000 1.322 80 N HN -0.153 nan 8.380 nan 0.000 0.490 81 L N 0.747 121.948 121.223 -0.036 0.000 2.046 81 L HA -0.082 4.259 4.340 0.002 0.000 0.208 81 L C 1.714 178.609 176.870 0.041 0.000 1.077 81 L CA 1.726 56.593 54.840 0.045 0.000 0.747 81 L CB -0.319 41.756 42.059 0.028 0.000 0.896 81 L HN 0.242 nan 8.230 nan 0.000 0.432 82 K N -0.710 119.655 120.400 -0.058 0.000 2.113 82 K HA -0.106 4.215 4.320 0.002 0.000 0.208 82 K C 2.019 178.530 176.600 -0.148 0.000 1.047 82 K CA 1.372 57.565 56.287 -0.157 0.000 0.928 82 K CB -1.271 31.085 32.500 -0.240 0.000 0.716 82 K HN 0.362 nan 8.250 nan 0.000 0.446 83 G N 0.046 108.776 108.800 -0.117 0.000 2.404 83 G HA2 -0.173 3.789 3.960 0.002 0.000 0.213 83 G HA3 -0.173 3.789 3.960 0.002 0.000 0.213 83 G C 1.495 176.311 174.900 -0.141 0.000 1.189 83 G CA 0.961 45.992 45.100 -0.115 0.000 0.796 83 G HN 0.263 nan 8.290 nan 0.000 0.532 84 T N 1.129 115.570 114.554 -0.188 0.000 2.685 84 T HA -0.155 4.197 4.350 0.002 0.000 0.268 84 T C 1.638 176.035 174.700 -0.504 0.000 1.034 84 T CA 1.226 63.109 62.100 -0.361 0.000 1.149 84 T CB -0.334 68.257 68.868 -0.461 0.000 0.860 84 T HN 0.239 nan 8.240 nan 0.000 0.449 85 F N 0.406 120.259 119.950 -0.162 0.000 2.660 85 F HA 0.511 5.040 4.527 0.003 0.000 0.302 85 F C 1.974 177.676 175.800 -0.162 0.000 1.103 85 F CA -0.477 57.410 58.000 -0.187 0.000 1.340 85 F CB -0.263 38.587 39.000 -0.251 0.000 1.048 85 F HN 0.088 nan 8.300 nan 0.000 0.551 86 A N 0.216 123.017 122.820 -0.032 0.000 1.883 86 A HA -0.220 4.101 4.320 0.002 0.000 0.217 86 A C 2.216 179.790 177.584 -0.017 0.000 1.186 86 A CA 1.704 53.720 52.037 -0.034 0.000 0.624 86 A CB -0.285 18.679 19.000 -0.060 0.000 0.822 86 A HN 0.170 nan 8.150 nan 0.000 0.444 87 K N -0.494 119.887 120.400 -0.031 0.000 2.243 87 K HA 0.228 4.549 4.320 0.002 0.000 0.201 87 K C 1.597 178.205 176.600 0.014 0.000 1.051 87 K CA 0.584 56.862 56.287 -0.015 0.000 0.970 87 K CB -0.355 32.130 32.500 -0.026 0.000 0.755 87 K HN 0.484 nan 8.250 nan 0.000 0.465 88 L N -0.145 121.095 121.223 0.028 0.000 2.376 88 L HA -0.051 4.290 4.340 0.002 0.000 0.219 88 L C 2.065 178.974 176.870 0.064 0.000 1.133 88 L CA 0.502 55.397 54.840 0.091 0.000 0.816 88 L CB -0.221 41.892 42.059 0.090 0.000 0.933 88 L HN 0.092 nan 8.230 nan 0.000 0.449 89 S N -0.224 115.468 115.700 -0.013 0.000 2.345 89 S HA -0.186 4.285 4.470 0.002 0.000 0.220 89 S C 1.866 176.448 174.600 -0.030 0.000 1.031 89 S CA 1.237 59.409 58.200 -0.046 0.000 0.996 89 S CB -0.028 63.153 63.200 -0.033 0.000 0.882 89 S HN 0.414 nan 8.310 nan 0.000 0.445 90 E N 0.426 120.608 120.200 -0.030 0.000 2.065 90 E HA -0.245 4.106 4.350 0.002 0.000 0.201 90 E C 2.143 178.718 176.600 -0.043 0.000 1.016 90 E CA 1.642 58.009 56.400 -0.054 0.000 0.818 90 E CB -0.391 29.290 29.700 -0.031 0.000 0.749 90 E HN 0.384 nan 8.360 nan 0.000 0.453 91 L N 0.651 121.887 121.223 0.022 0.000 1.971 91 L HA -0.232 4.110 4.340 0.002 0.000 0.215 91 L C 2.084 178.943 176.870 -0.018 0.000 1.072 91 L CA 2.167 57.014 54.840 0.011 0.000 0.758 91 L CB -0.675 41.418 42.059 0.056 0.000 0.889 91 L HN 0.110 nan 8.230 nan 0.000 0.433 92 H N -1.567 117.485 119.070 -0.030 0.000 2.457 92 H HA -0.036 4.522 4.556 0.002 0.000 0.294 92 H C 2.053 177.406 175.328 0.041 0.000 1.064 92 H CA 1.573 57.647 56.048 0.044 0.000 1.330 92 H CB -0.333 29.500 29.762 0.119 0.000 1.395 92 H HN 0.454 nan 8.280 nan 0.000 0.541 93 C N -1.186 118.097 119.300 -0.027 0.000 2.563 93 C HA 0.117 4.579 4.460 0.002 0.000 0.346 93 C C 1.955 176.648 174.990 -0.494 0.000 1.334 93 C CA -0.078 58.700 59.018 -0.400 0.000 1.938 93 C CB 0.343 27.611 27.740 -0.787 0.000 2.445 93 C HN 0.473 nan 8.230 nan 0.000 0.541 94 D N 0.441 120.624 120.400 -0.362 0.000 2.277 94 D HA -0.006 4.635 4.640 0.002 0.000 0.209 94 D C 2.309 178.361 176.300 -0.412 0.000 0.970 94 D CA 0.889 54.697 54.000 -0.320 0.000 0.874 94 D CB 0.015 40.719 40.800 -0.159 0.000 0.982 94 D HN 0.280 nan 8.370 nan 0.000 0.504 95 K N -0.184 120.017 120.400 -0.332 0.000 2.286 95 K HA 0.196 4.518 4.320 0.002 0.000 0.203 95 K C 1.842 178.338 176.600 -0.173 0.000 1.078 95 K CA 0.189 56.360 56.287 -0.193 0.000 0.957 95 K CB 0.455 32.905 32.500 -0.083 0.000 1.018 95 K HN 0.119 nan 8.250 nan 0.000 0.484 96 L N -0.412 120.715 121.223 -0.161 0.000 2.298 96 L HA 0.084 4.425 4.340 0.002 0.000 0.209 96 L C 0.025 177.036 176.870 0.236 0.000 1.084 96 L CA 0.259 55.127 54.840 0.047 0.000 0.816 96 L CB -0.220 41.820 42.059 -0.031 0.000 0.967 96 L HN 0.297 nan 8.230 nan 0.000 0.460 97 H N -0.958 118.232 119.070 0.201 0.000 2.839 97 H HA -0.100 4.457 4.556 0.002 0.000 0.298 97 H C -0.054 175.452 175.328 0.296 0.000 1.224 97 H CA 0.060 56.288 56.048 0.300 0.000 1.144 97 H CB -2.155 27.754 29.762 0.245 0.000 1.372 97 H HN 0.086 nan 8.280 nan 0.000 0.408 98 V N 1.696 121.723 119.914 0.189 0.000 2.493 98 V HA -0.066 4.055 4.120 0.002 0.000 0.292 98 V C 1.421 177.474 176.094 -0.069 0.000 1.016 98 V CA 0.293 62.509 62.300 -0.140 0.000 1.097 98 V CB 0.983 32.660 31.823 -0.244 0.000 0.947 98 V HN 0.355 nan 8.190 nan 0.000 0.479 99 D N 7.089 127.426 120.400 -0.105 0.000 2.525 99 D HA 0.003 4.644 4.640 0.002 0.000 0.235 99 D C -1.618 174.311 176.300 -0.618 0.000 1.137 99 D CA -1.019 52.799 54.000 -0.302 0.000 0.868 99 D CB 1.794 42.495 40.800 -0.165 0.000 1.180 99 D HN 0.290 nan 8.370 nan 0.000 0.465 100 P HA -0.071 nan 4.420 nan 0.000 0.226 100 P C 0.836 177.710 177.300 -0.710 0.000 1.153 100 P CA 0.596 63.084 63.100 -1.021 0.000 0.777 100 P CB 0.295 31.741 31.700 -0.423 0.000 0.794 101 E N 0.772 120.734 120.200 -0.398 0.000 2.153 101 E HA -0.169 4.183 4.350 0.002 0.000 0.194 101 E C 1.204 177.711 176.600 -0.155 0.000 0.988 101 E CA 1.411 57.696 56.400 -0.192 0.000 0.811 101 E CB -0.994 28.632 29.700 -0.124 0.000 0.746 101 E HN 0.295 nan 8.360 nan 0.000 0.466 102 N N -0.845 117.725 118.700 -0.217 0.000 2.515 102 N HA -0.023 4.718 4.740 0.002 0.000 0.185 102 N C 0.667 176.179 175.510 0.004 0.000 1.109 102 N CA 0.314 53.299 53.050 -0.108 0.000 0.903 102 N CB -0.003 38.457 38.487 -0.045 0.000 0.969 102 N HN 0.106 nan 8.380 nan 0.000 0.450 103 F N 1.504 121.446 119.950 -0.015 0.000 2.128 103 F HA -0.011 4.517 4.527 0.001 0.000 0.295 103 F C 2.331 178.128 175.800 -0.004 0.000 1.100 103 F CA 0.711 58.698 58.000 -0.021 0.000 1.260 103 F CB -0.743 38.222 39.000 -0.059 0.000 1.009 103 F HN -0.011 nan 8.300 nan 0.000 0.476 104 K N 0.867 121.365 120.400 0.163 0.000 2.209 104 K HA -0.137 4.184 4.320 0.002 0.000 0.204 104 K C 2.013 178.649 176.600 0.060 0.000 1.048 104 K CA 0.982 57.329 56.287 0.101 0.000 0.940 104 K CB -0.276 32.262 32.500 0.063 0.000 0.729 104 K HN 0.316 nan 8.250 nan 0.000 0.451 105 L N 0.534 121.756 121.223 -0.002 0.000 2.049 105 L HA -0.163 4.178 4.340 0.002 0.000 0.203 105 L C 2.508 179.372 176.870 -0.010 0.000 1.074 105 L CA 0.414 55.194 54.840 -0.099 0.000 0.749 105 L CB -0.420 41.425 42.059 -0.356 0.000 0.907 105 L HN 0.189 nan 8.230 nan 0.000 0.439 106 L N 0.356 121.608 121.223 0.047 0.000 2.079 106 L HA -0.091 4.251 4.340 0.002 0.000 0.210 106 L C 2.270 179.214 176.870 0.123 0.000 1.081 106 L CA 2.066 56.969 54.840 0.105 0.000 0.752 106 L CB -1.084 41.073 42.059 0.163 0.000 0.896 106 L HN 0.149 nan 8.230 nan 0.000 0.433 107 G N -0.850 108.047 108.800 0.162 0.000 2.433 107 G HA2 -0.324 3.637 3.960 0.002 0.000 0.216 107 G HA3 -0.324 3.637 3.960 0.002 0.000 0.216 107 G C 1.490 176.462 174.900 0.121 0.000 1.186 107 G CA 0.958 46.174 45.100 0.193 0.000 0.779 107 G HN 0.562 nan 8.290 nan 0.000 0.543 108 N N -0.175 118.591 118.700 0.110 0.000 2.166 108 N HA -0.120 4.622 4.740 0.002 0.000 0.186 108 N C 2.222 177.781 175.510 0.083 0.000 1.019 108 N CA 1.147 54.259 53.050 0.104 0.000 0.856 108 N CB -0.065 38.485 38.487 0.104 0.000 0.993 108 N HN 0.227 nan 8.380 nan 0.000 0.426 109 V N 1.135 121.097 119.914 0.080 0.000 3.041 109 V HA -0.018 4.103 4.120 0.002 0.000 0.260 109 V C 1.763 177.844 176.094 -0.023 0.000 1.105 109 V CA 0.764 63.095 62.300 0.050 0.000 1.125 109 V CB -0.362 31.523 31.823 0.102 0.000 0.730 109 V HN 0.316 nan 8.190 nan 0.000 0.479 110 L N -0.167 121.036 121.223 -0.034 0.000 2.046 110 L HA -0.116 4.225 4.340 0.002 0.000 0.208 110 L C 2.501 179.294 176.870 -0.127 0.000 1.077 110 L CA 2.304 57.075 54.840 -0.115 0.000 0.747 110 L CB -0.257 41.696 42.059 -0.177 0.000 0.896 110 L HN 0.322 nan 8.230 nan 0.000 0.432 111 V N -0.906 118.984 119.914 -0.040 0.000 2.594 111 V HA -0.329 3.792 4.120 0.002 0.000 0.253 111 V C 2.607 178.628 176.094 -0.121 0.000 1.069 111 V CA 1.650 63.939 62.300 -0.018 0.000 1.082 111 V CB -0.605 31.311 31.823 0.155 0.000 0.680 111 V HN 0.592 nan 8.190 nan 0.000 0.469 112 C N -0.626 118.627 119.300 -0.078 0.000 2.440 112 C HA -0.077 4.385 4.460 0.002 0.000 0.278 112 C C 2.695 177.590 174.990 -0.157 0.000 1.295 112 C CA 0.944 59.908 59.018 -0.089 0.000 1.738 112 C CB -0.645 27.067 27.740 -0.046 0.000 1.987 112 C HN 0.473 nan 8.230 nan 0.000 0.492 113 V N 0.900 120.690 119.914 -0.207 0.000 2.379 113 V HA -0.182 3.939 4.120 0.002 0.000 0.245 113 V C 2.294 178.129 176.094 -0.433 0.000 1.044 113 V CA 1.626 63.756 62.300 -0.283 0.000 1.036 113 V CB -0.772 30.850 31.823 -0.336 0.000 0.664 113 V HN 0.514 nan 8.190 nan 0.000 0.453 114 L N 0.682 121.622 121.223 -0.472 0.000 1.990 114 L HA -0.254 4.088 4.340 0.002 0.000 0.213 114 L C 2.819 179.286 176.870 -0.671 0.000 1.072 114 L CA 1.964 56.482 54.840 -0.536 0.000 0.755 114 L CB -0.969 40.706 42.059 -0.640 0.000 0.889 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -1.242 121.017 122.820 -0.935 0.000 1.908 115 A HA -0.298 4.023 4.320 0.002 0.000 0.218 115 A C 2.291 179.779 177.584 -0.160 0.000 1.181 115 A CA 1.973 53.629 52.037 -0.634 0.000 0.627 115 A CB -1.003 17.808 19.000 -0.316 0.000 0.818 115 A HN 0.582 nan 8.150 nan 0.000 0.445 116 H N -1.927 117.030 119.070 -0.189 0.000 2.395 116 H HA -0.133 4.424 4.556 0.001 0.000 0.299 116 H C 1.995 177.327 175.328 0.007 0.000 1.070 116 H CA 1.794 57.812 56.048 -0.049 0.000 1.356 116 H CB 0.066 29.823 29.762 -0.008 0.000 1.401 116 H HN 0.612 nan 8.280 nan 0.000 0.524 117 H N -0.879 117.972 119.070 -0.364 0.000 2.403 117 H HA -0.008 4.550 4.556 0.002 0.000 0.298 117 H C 1.799 176.794 175.328 -0.556 0.000 1.059 117 H CA 1.170 56.889 56.048 -0.548 0.000 1.363 117 H CB -0.364 28.971 29.762 -0.711 0.000 1.410 117 H HN 0.331 nan 8.280 nan 0.000 0.528 118 F N -0.450 119.474 119.950 -0.043 0.000 2.530 118 F HA 0.159 4.687 4.527 0.002 0.000 0.292 118 F C 2.082 177.892 175.800 0.018 0.000 1.109 118 F CA 0.338 58.334 58.000 -0.007 0.000 1.450 118 F CB 0.078 39.100 39.000 0.037 0.000 1.114 118 F HN 0.340 nan 8.300 nan 0.000 0.560 119 G N 1.304 110.197 108.800 0.155 0.000 2.665 119 G HA2 -0.436 3.525 3.960 0.002 0.000 0.326 119 G HA3 -0.436 3.525 3.960 0.002 0.000 0.326 119 G C 1.333 176.345 174.900 0.187 0.000 1.231 119 G CA 0.749 45.925 45.100 0.127 0.000 0.992 119 G HN 0.099 nan 8.290 nan 0.000 0.549 120 K N 1.720 122.200 120.400 0.133 0.000 2.032 120 K HA -0.180 4.141 4.320 0.002 0.000 0.218 120 K C 2.364 179.045 176.600 0.135 0.000 1.054 120 K CA 2.536 58.891 56.287 0.114 0.000 0.941 120 K CB -0.837 31.710 32.500 0.080 0.000 0.720 120 K HN 0.925 nan 8.250 nan 0.000 0.449 121 E N -0.534 119.760 120.200 0.156 0.000 2.463 121 E HA -0.035 4.316 4.350 0.002 0.000 0.191 121 E C 0.093 176.781 176.600 0.145 0.000 1.083 121 E CA -0.197 56.268 56.400 0.109 0.000 0.872 121 E CB -0.363 29.377 29.700 0.067 0.000 0.966 121 E HN 0.064 nan 8.360 nan 0.000 0.491 122 F N 3.716 123.698 119.950 0.053 0.000 2.509 122 F HA 0.143 4.672 4.527 0.003 0.000 0.344 122 F C 0.257 176.087 175.800 0.050 0.000 1.197 122 F CA -1.012 57.017 58.000 0.048 0.000 1.294 122 F CB -0.266 38.795 39.000 0.102 0.000 1.643 122 F HN -0.100 nan 8.300 nan 0.000 0.596 123 T N 1.734 116.218 114.554 -0.116 0.000 2.903 123 T HA 0.128 4.479 4.350 0.002 0.000 0.314 123 T C -1.561 173.008 174.700 -0.219 0.000 1.078 123 T CA -1.293 60.742 62.100 -0.108 0.000 1.114 123 T CB 1.001 69.829 68.868 -0.066 0.000 0.987 123 T HN 0.198 nan 8.240 nan 0.000 0.548 124 P HA -0.144 nan 4.420 nan 0.000 0.217 124 P C 1.706 178.927 177.300 -0.130 0.000 1.148 124 P CA 1.077 64.112 63.100 -0.109 0.000 0.834 124 P CB 0.034 31.709 31.700 -0.041 0.000 0.783 125 Q N -0.731 119.003 119.800 -0.109 0.000 2.030 125 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 125 Q C 2.139 178.071 176.000 -0.113 0.000 0.986 125 Q CA 1.574 57.325 55.803 -0.087 0.000 0.843 125 Q CB -1.392 27.308 28.738 -0.063 0.000 0.904 125 Q HN 0.040 nan 8.270 nan 0.000 0.420 126 V N 0.586 120.396 119.914 -0.173 0.000 2.282 126 V HA -0.334 3.787 4.120 0.002 0.000 0.249 126 V C 2.341 178.325 176.094 -0.184 0.000 1.057 126 V CA 2.294 64.493 62.300 -0.168 0.000 1.032 126 V CB -0.750 30.915 31.823 -0.263 0.000 0.645 126 V HN 0.487 nan 8.190 nan 0.000 0.447 127 Q N -0.265 119.236 119.800 -0.499 0.000 2.061 127 Q HA -0.251 4.090 4.340 0.002 0.000 0.204 127 Q C 2.340 178.343 176.000 0.006 0.000 0.984 127 Q CA 2.084 57.688 55.803 -0.332 0.000 0.846 127 Q CB -0.306 28.241 28.738 -0.319 0.000 0.902 127 Q HN 0.637 nan 8.270 nan 0.000 0.421 128 A N 1.004 123.807 122.820 -0.028 0.000 1.903 128 A HA -0.247 4.074 4.320 0.002 0.000 0.219 128 A C 2.319 179.926 177.584 0.039 0.000 1.191 128 A CA 2.226 54.272 52.037 0.015 0.000 0.638 128 A CB -1.169 17.824 19.000 -0.012 0.000 0.823 128 A HN 0.586 nan 8.150 nan 0.000 0.451 129 A N -1.937 120.889 122.820 0.009 0.000 1.908 129 A HA -0.138 4.183 4.320 0.002 0.000 0.218 129 A C 2.091 179.656 177.584 -0.032 0.000 1.181 129 A CA 1.744 53.758 52.037 -0.037 0.000 0.627 129 A CB -0.775 18.160 19.000 -0.108 0.000 0.818 129 A HN 0.616 nan 8.150 nan 0.000 0.445 130 Y N 0.024 120.349 120.300 0.041 0.000 2.516 130 Y HA -0.091 4.459 4.550 0.001 0.000 0.291 130 Y C 2.709 178.679 175.900 0.116 0.000 1.131 130 Y CA 1.269 59.431 58.100 0.104 0.000 1.281 130 Y CB 0.124 38.706 38.460 0.204 0.000 1.013 130 Y HN 0.350 nan 8.280 nan 0.000 0.554 131 Q N 0.335 120.275 119.800 0.233 0.000 2.083 131 Q HA -0.140 4.201 4.340 0.002 0.000 0.198 131 Q C 2.003 178.086 176.000 0.138 0.000 0.969 131 Q CA 1.044 56.953 55.803 0.177 0.000 0.838 131 Q CB -0.264 28.555 28.738 0.135 0.000 0.900 131 Q HN 0.456 nan 8.270 nan 0.000 0.436 132 K N 0.329 120.797 120.400 0.113 0.000 2.074 132 K HA -0.132 4.189 4.320 0.002 0.000 0.209 132 K C 2.189 178.821 176.600 0.052 0.000 1.048 132 K CA 1.538 57.888 56.287 0.106 0.000 0.926 132 K CB -0.189 32.381 32.500 0.117 0.000 0.713 132 K HN 0.014 nan 8.250 nan 0.000 0.444 133 V N 0.864 120.800 119.914 0.037 0.000 2.358 133 V HA -0.198 3.924 4.120 0.002 0.000 0.246 133 V C 2.301 178.454 176.094 0.098 0.000 1.047 133 V CA 1.345 63.658 62.300 0.023 0.000 1.035 133 V CB -0.265 31.548 31.823 -0.016 0.000 0.658 133 V HN 0.089 nan 8.190 nan 0.000 0.452 134 V N 0.311 120.340 119.914 0.191 0.000 2.261 134 V HA -0.251 3.870 4.120 0.002 0.000 0.246 134 V C 2.743 178.896 176.094 0.097 0.000 1.047 134 V CA 2.097 64.534 62.300 0.227 0.000 1.015 134 V CB -1.030 30.939 31.823 0.244 0.000 0.642 134 V HN 0.555 nan 8.190 nan 0.000 0.446 135 A N 0.168 123.040 122.820 0.087 0.000 1.940 135 A HA -0.139 4.182 4.320 0.002 0.000 0.219 135 A C 2.339 179.932 177.584 0.015 0.000 1.176 135 A CA 2.095 54.170 52.037 0.064 0.000 0.631 135 A CB -1.072 17.979 19.000 0.084 0.000 0.814 135 A HN 0.566 nan 8.150 nan 0.000 0.446 136 G N -1.058 107.725 108.800 -0.028 0.000 2.408 136 G HA2 0.019 3.981 3.960 0.002 0.000 0.215 136 G HA3 0.019 3.981 3.960 0.002 0.000 0.215 136 G C 1.464 176.261 174.900 -0.172 0.000 1.156 136 G CA 0.941 45.995 45.100 -0.077 0.000 0.793 136 G HN 0.285 nan 8.290 nan 0.000 0.535 137 V N 1.621 121.364 119.914 -0.286 0.000 2.343 137 V HA -0.159 3.962 4.120 0.002 0.000 0.247 137 V C 3.311 179.062 176.094 -0.572 0.000 1.051 137 V CA 2.047 63.945 62.300 -0.671 0.000 1.036 137 V CB -0.680 30.607 31.823 -0.894 0.000 0.654 137 V HN 0.457 nan 8.190 nan 0.000 0.451 138 A N 0.236 122.906 122.820 -0.250 0.000 1.902 138 A HA -0.259 4.062 4.320 0.002 0.000 0.217 138 A C 2.009 179.605 177.584 0.020 0.000 1.181 138 A CA 2.340 54.335 52.037 -0.070 0.000 0.623 138 A CB -0.758 18.299 19.000 0.096 0.000 0.818 138 A HN 0.654 nan 8.150 nan 0.000 0.443 139 N N 0.100 118.825 118.700 0.041 0.000 2.188 139 N HA 0.029 4.770 4.740 0.002 0.000 0.184 139 N C 1.865 177.432 175.510 0.095 0.000 1.018 139 N CA 1.219 54.376 53.050 0.178 0.000 0.858 139 N CB -0.299 38.298 38.487 0.183 0.000 0.989 139 N HN 0.469 nan 8.380 nan 0.000 0.426 140 A N 0.623 123.400 122.820 -0.071 0.000 1.883 140 A HA -0.137 4.185 4.320 0.002 0.000 0.217 140 A C 2.035 179.540 177.584 -0.132 0.000 1.186 140 A CA 1.264 53.245 52.037 -0.092 0.000 0.624 140 A CB -0.814 18.101 19.000 -0.143 0.000 0.822 140 A HN 0.183 nan 8.150 nan 0.000 0.444 141 L N -0.843 120.170 121.223 -0.350 0.000 2.141 141 L HA -0.036 4.306 4.340 0.002 0.000 0.209 141 L C 2.601 179.369 176.870 -0.170 0.000 1.094 141 L CA 1.644 56.172 54.840 -0.519 0.000 0.763 141 L CB -0.358 40.916 42.059 -1.309 0.000 0.908 141 L HN 0.377 nan 8.230 nan 0.000 0.437 142 A N -2.697 120.157 122.820 0.057 0.000 2.278 142 A HA -0.070 4.251 4.320 0.002 0.000 0.212 142 A C 1.836 179.139 177.584 -0.469 0.000 1.213 142 A CA 0.274 52.404 52.037 0.156 0.000 0.840 142 A CB -0.864 18.272 19.000 0.227 0.000 0.866 142 A HN 0.504 nan 8.150 nan 0.000 0.489 143 H N 0.331 119.152 119.070 -0.414 0.000 2.353 143 H HA -0.078 4.479 4.556 0.001 0.000 0.300 143 H C 1.726 176.929 175.328 -0.209 0.000 1.090 143 H CA 2.072 57.901 56.048 -0.365 0.000 1.327 143 H CB 0.152 29.874 29.762 -0.068 0.000 1.383 143 H HN 0.236 nan 8.280 nan 0.000 0.508 144 K N -0.267 120.030 120.400 -0.172 0.000 2.209 144 K HA -0.096 4.225 4.320 0.002 0.000 0.204 144 K C 1.587 178.050 176.600 -0.229 0.000 1.048 144 K CA 0.912 57.077 56.287 -0.205 0.000 0.940 144 K CB -0.432 31.949 32.500 -0.200 0.000 0.729 144 K HN 0.433 nan 8.250 nan 0.000 0.451 145 Y N 0.222 120.434 120.300 -0.147 0.000 2.509 145 Y HA -0.059 4.492 4.550 0.002 0.000 0.293 145 Y C 0.889 176.773 175.900 -0.027 0.000 1.133 145 Y CA 0.458 58.512 58.100 -0.077 0.000 1.283 145 Y CB -0.183 38.249 38.460 -0.047 0.000 1.001 145 Y HN 0.081 nan 8.280 nan 0.000 0.555 146 H N 0.000 119.086 119.070 0.027 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 146 H CB 0.000 29.672 29.762 -0.150 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496