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 3gct_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.113 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 17 V N 6.314 126.231 119.914 0.005 0.000 2.461 17 V HA 0.306 4.428 4.120 0.003 0.000 0.275 17 V C 0.598 176.696 176.094 0.007 0.000 1.047 17 V CA -0.176 62.135 62.300 0.018 0.000 0.955 17 V CB 0.959 32.802 31.823 0.033 0.000 0.988 17 V HN 0.945 nan 8.190 nan 0.000 0.471 18 N N 2.894 121.599 118.700 0.009 0.000 2.754 18 N HA -0.141 4.600 4.740 0.003 0.000 0.248 18 N C 0.435 175.944 175.510 -0.001 0.000 1.093 18 N CA 1.124 54.178 53.050 0.006 0.000 0.699 18 N CB -0.981 37.511 38.487 0.008 0.000 1.016 18 N HN 0.938 nan 8.380 nan 0.000 0.552 19 G N -0.160 108.634 108.800 -0.010 0.000 2.630 19 G HA2 0.605 4.567 3.960 0.003 0.000 0.223 19 G HA3 0.605 4.567 3.960 0.003 0.000 0.223 19 G C -0.044 174.854 174.900 -0.004 0.000 1.434 19 G CA -0.038 45.051 45.100 -0.017 0.000 1.057 19 G HN 0.394 nan 8.290 nan 0.000 0.570 20 E N -1.505 118.696 120.200 0.001 0.000 2.413 20 E HA 0.405 4.757 4.350 0.003 0.000 0.277 20 E C -1.148 175.471 176.600 0.031 0.000 0.958 20 E CA -0.831 55.582 56.400 0.020 0.000 0.779 20 E CB 1.871 31.591 29.700 0.033 0.000 1.278 20 E HN 0.393 nan 8.360 nan 0.000 0.456 21 E N 0.572 120.804 120.200 0.053 0.000 2.392 21 E HA 0.339 4.690 4.350 0.003 0.000 0.264 21 E C -0.712 175.976 176.600 0.146 0.000 1.024 21 E CA -0.182 56.280 56.400 0.103 0.000 0.903 21 E CB 0.843 30.629 29.700 0.143 0.000 0.963 21 E HN 0.541 nan 8.360 nan 0.000 0.432 22 A N 3.268 126.223 122.820 0.225 0.000 2.271 22 A HA 0.336 4.658 4.320 0.003 0.000 0.288 22 A C -0.446 177.169 177.584 0.052 0.000 1.094 22 A CA -0.679 51.483 52.037 0.209 0.000 0.828 22 A CB 0.928 20.131 19.000 0.339 0.000 1.091 22 A HN 0.478 nan 8.150 nan 0.000 0.493 23 V N 2.486 122.327 119.914 -0.122 0.000 2.572 23 V HA 0.177 4.299 4.120 0.003 0.000 0.291 23 V C -2.045 173.792 176.094 -0.429 0.000 1.039 23 V CA -0.882 61.252 62.300 -0.277 0.000 1.055 23 V CB 0.644 32.306 31.823 -0.268 0.000 0.969 23 V HN 0.725 nan 8.190 nan 0.000 0.482 24 P HA 0.186 nan 4.420 nan 0.000 0.264 24 P C 0.930 178.000 177.300 -0.383 0.000 1.193 24 P CA 1.298 63.905 63.100 -0.822 0.000 0.763 24 P CB 0.531 31.680 31.700 -0.917 0.000 0.810 25 G N 2.769 111.437 108.800 -0.220 0.000 2.179 25 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 25 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 25 G C 1.088 175.806 174.900 -0.303 0.000 0.977 25 G CA 0.574 45.560 45.100 -0.191 0.000 0.641 25 G HN 0.588 nan 8.290 nan 0.000 0.533 26 S N -1.767 113.679 115.700 -0.424 0.000 2.561 26 S HA 0.172 4.643 4.470 0.003 0.000 0.225 26 S C 0.640 174.641 174.600 -0.998 0.000 0.977 26 S CA 0.659 58.444 58.200 -0.693 0.000 0.926 26 S CB -0.235 62.471 63.200 -0.823 0.000 0.769 26 S HN 0.651 nan 8.310 nan 0.000 0.533 27 W N 2.167 123.161 121.300 -0.510 0.000 2.148 27 W HA 0.422 5.083 4.660 0.003 0.000 0.288 27 W C -2.237 173.695 176.519 -0.978 0.000 0.920 27 W CA -2.079 54.719 57.345 -0.911 0.000 1.904 27 W CB 1.263 30.364 29.460 -0.597 0.000 2.083 27 W HN 0.072 nan 8.180 nan 0.000 0.398 28 P HA -0.161 nan 4.420 nan 0.000 0.230 28 P C 0.860 177.997 177.300 -0.272 0.000 1.158 28 P CA 1.287 64.132 63.100 -0.425 0.000 0.769 28 P CB 0.003 31.517 31.700 -0.310 0.000 0.807 29 W N -0.061 121.265 121.300 0.044 0.000 3.003 29 W HA 0.297 4.959 4.660 0.002 0.000 0.257 29 W C 0.703 177.272 176.519 0.082 0.000 1.308 29 W CA -0.461 56.904 57.345 0.033 0.000 1.529 29 W CB -1.472 28.007 29.460 0.031 0.000 1.115 29 W HN -0.106 nan 8.180 nan 0.000 0.659 30 Q N 2.952 122.725 119.800 -0.046 0.000 2.296 30 Q HA 0.329 4.670 4.340 0.003 0.000 0.262 30 Q C -0.186 175.940 176.000 0.209 0.000 0.981 30 Q CA -0.344 55.529 55.803 0.117 0.000 0.905 30 Q CB 1.123 29.843 28.738 -0.030 0.000 1.186 30 Q HN 0.229 nan 8.270 nan 0.000 0.399 31 V N 1.054 121.116 119.914 0.247 0.000 2.994 31 V HA 0.808 4.930 4.120 0.003 0.000 0.318 31 V C -0.525 175.724 176.094 0.258 0.000 1.085 31 V CA -0.802 61.630 62.300 0.221 0.000 0.998 31 V CB 1.927 33.834 31.823 0.140 0.000 1.063 31 V HN 0.732 nan 8.190 nan 0.000 0.447 32 S N 2.274 118.024 115.700 0.084 0.000 2.449 32 S HA 0.682 5.153 4.470 0.003 0.000 0.310 32 S C -0.699 173.802 174.600 -0.165 0.000 1.096 32 S CA -0.723 57.458 58.200 -0.033 0.000 1.095 32 S CB 0.478 63.472 63.200 -0.343 0.000 1.007 32 S HN 0.749 nan 8.310 nan 0.000 0.474 33 L N 5.073 126.078 121.223 -0.363 0.000 2.260 33 L HA 0.486 4.828 4.340 0.003 0.000 0.289 33 L C 0.206 176.581 176.870 -0.825 0.000 1.057 33 L CA -0.311 54.169 54.840 -0.600 0.000 0.811 33 L CB 1.002 42.542 42.059 -0.864 0.000 1.184 33 L HN 0.640 nan 8.230 nan 0.000 0.429 34 Q N 1.503 121.102 119.800 -0.334 0.000 2.387 34 Q HA 0.299 4.640 4.340 0.003 0.000 0.273 34 Q C -0.971 175.209 176.000 0.299 0.000 1.089 34 Q CA -1.029 54.754 55.803 -0.033 0.000 0.824 34 Q CB 2.805 31.520 28.738 -0.038 0.000 1.367 34 Q HN 0.639 nan 8.270 nan 0.000 0.443 35 D N 0.082 120.744 120.400 0.436 0.000 2.414 35 D HA -0.015 4.627 4.640 0.003 0.000 0.259 35 D C 0.687 177.078 176.300 0.152 0.000 1.269 35 D CA -0.314 53.858 54.000 0.288 0.000 1.028 35 D CB 0.601 41.504 40.800 0.172 0.000 1.093 35 D HN 0.573 nan 8.370 nan 0.000 0.545 36 K N -1.757 118.696 120.400 0.088 0.000 2.211 36 K HA -0.142 4.179 4.320 0.003 0.000 0.203 36 K C 1.573 178.205 176.600 0.053 0.000 1.050 36 K CA 1.546 57.865 56.287 0.055 0.000 0.945 36 K CB -0.725 31.792 32.500 0.028 0.000 0.732 36 K HN 0.510 nan 8.250 nan 0.000 0.451 37 T N -2.758 111.837 114.554 0.069 0.000 3.160 37 T HA 0.186 4.538 4.350 0.003 0.000 0.257 37 T C 1.393 176.149 174.700 0.094 0.000 1.147 37 T CA 0.386 62.526 62.100 0.067 0.000 1.064 37 T CB -0.110 68.790 68.868 0.053 0.000 0.949 37 T HN 0.536 nan 8.240 nan 0.000 0.526 38 G N 0.806 109.672 108.800 0.110 0.000 2.141 38 G HA2 -0.204 3.758 3.960 0.003 0.000 0.231 38 G HA3 -0.204 3.758 3.960 0.003 0.000 0.231 38 G C -0.224 174.747 174.900 0.120 0.000 0.984 38 G CA -0.105 45.043 45.100 0.080 0.000 0.660 38 G HN 0.681 nan 8.290 nan 0.000 0.525 39 F N 2.547 122.525 119.950 0.046 0.000 2.445 39 F HA 0.618 5.146 4.527 0.002 0.000 0.359 39 F C 0.808 176.675 175.800 0.112 0.000 1.101 39 F CA -1.225 56.819 58.000 0.074 0.000 1.177 39 F CB 0.458 39.506 39.000 0.081 0.000 1.110 39 F HN 0.294 nan 8.300 nan 0.000 0.522 40 H N 7.135 125.879 119.070 -0.543 0.000 2.955 40 H HA 0.144 4.702 4.556 0.002 0.000 0.290 40 H C 0.093 175.065 175.328 -0.593 0.000 1.047 40 H CA 0.424 56.152 56.048 -0.534 0.000 1.484 40 H CB 0.228 29.670 29.762 -0.533 0.000 1.501 40 H HN 0.626 nan 8.280 nan 0.000 0.521 41 F N 1.177 120.629 119.950 -0.830 0.000 2.752 41 F HA 0.425 4.954 4.527 0.003 0.000 0.310 41 F C -0.217 175.328 175.800 -0.426 0.000 1.097 41 F CA -0.694 57.037 58.000 -0.449 0.000 1.238 41 F CB 0.029 39.014 39.000 -0.024 0.000 1.061 41 F HN 0.421 nan 8.300 nan 0.000 0.591 42 c N 0.385 118.389 118.600 -0.994 0.000 3.321 42 c HA 0.773 5.345 4.570 0.003 0.000 0.329 42 c C 0.559 174.430 174.090 -0.364 0.000 1.394 42 c CA -0.529 55.508 56.329 -0.487 0.000 1.291 42 c CB 1.208 43.496 42.510 -0.369 0.000 1.606 42 c HN 0.681 nan 8.230 nan 0.000 0.463 43 G N -0.216 108.557 108.800 -0.044 0.000 2.601 43 G HA2 0.838 4.800 3.960 0.003 0.000 0.317 43 G HA3 0.838 4.800 3.960 0.003 0.000 0.317 43 G C -0.377 174.535 174.900 0.020 0.000 1.246 43 G CA 0.150 45.314 45.100 0.108 0.000 1.012 43 G HN 1.419 nan 8.290 nan 0.000 0.494 44 G N -1.796 107.054 108.800 0.084 0.000 2.559 44 G HA2 0.540 4.501 3.960 0.003 0.000 0.291 44 G HA3 0.540 4.501 3.960 0.003 0.000 0.291 44 G C -1.419 173.570 174.900 0.148 0.000 1.424 44 G CA -0.289 44.857 45.100 0.077 0.000 0.786 44 G HN 0.883 nan 8.290 nan 0.000 0.485 45 S N -0.548 115.245 115.700 0.155 0.000 2.557 45 S HA 0.542 5.014 4.470 0.003 0.000 0.291 45 S C -0.363 174.370 174.600 0.222 0.000 1.116 45 S CA -0.511 57.830 58.200 0.234 0.000 0.992 45 S CB 1.562 64.861 63.200 0.166 0.000 1.028 45 S HN 0.566 nan 8.310 nan 0.000 0.484 46 L N 3.612 125.008 121.223 0.289 0.000 2.410 46 L HA 0.337 4.679 4.340 0.003 0.000 0.273 46 L C 1.136 178.164 176.870 0.263 0.000 1.152 46 L CA 0.019 55.039 54.840 0.300 0.000 0.855 46 L CB 0.385 42.657 42.059 0.354 0.000 1.129 46 L HN 0.775 nan 8.230 nan 0.000 0.463 47 I N 0.034 120.756 120.570 0.252 0.000 4.139 47 I HA 0.285 4.456 4.170 0.003 0.000 0.335 47 I C 0.398 176.659 176.117 0.240 0.000 1.327 47 I CA -0.216 61.186 61.300 0.171 0.000 1.112 47 I CB -0.025 38.023 38.000 0.081 0.000 1.058 47 I HN 0.779 nan 8.210 nan 0.000 0.396 48 N N 0.388 119.306 118.700 0.363 0.000 3.373 48 N HA 0.082 4.824 4.740 0.003 0.000 0.275 48 N C -0.602 175.062 175.510 0.256 0.000 1.489 48 N CA -0.520 52.742 53.050 0.354 0.000 0.872 48 N CB 0.969 39.583 38.487 0.210 0.000 1.555 48 N HN -0.165 nan 8.380 nan 0.000 0.500 49 E N -0.311 119.782 120.200 -0.178 0.000 2.338 49 E HA 0.079 4.430 4.350 0.003 0.000 0.197 49 E C 0.448 176.992 176.600 -0.093 0.000 1.007 49 E CA 1.057 57.204 56.400 -0.422 0.000 0.849 49 E CB -0.044 29.358 29.700 -0.497 0.000 0.774 49 E HN 0.367 nan 8.360 nan 0.000 0.506 50 N N -1.242 117.473 118.700 0.025 0.000 2.171 50 N HA 0.072 4.814 4.740 0.003 0.000 0.212 50 N C -0.900 174.472 175.510 -0.231 0.000 1.184 50 N CA 0.132 53.125 53.050 -0.096 0.000 0.888 50 N CB 0.657 39.060 38.487 -0.139 0.000 1.038 50 N HN 0.048 nan 8.380 nan 0.000 0.517 51 W N 0.456 121.787 121.300 0.053 0.000 3.138 51 W HA 0.513 5.175 4.660 0.003 0.000 0.331 51 W C -0.757 175.814 176.519 0.088 0.000 1.166 51 W CA -0.566 56.817 57.345 0.062 0.000 1.212 51 W CB 1.325 30.802 29.460 0.029 0.000 1.399 51 W HN -0.429 nan 8.180 nan 0.000 0.514 52 V N 3.532 123.638 119.914 0.320 0.000 2.604 52 V HA 0.623 4.744 4.120 0.003 0.000 0.305 52 V C -0.352 175.869 176.094 0.211 0.000 1.043 52 V CA -1.184 61.253 62.300 0.227 0.000 0.888 52 V CB 1.581 33.495 31.823 0.151 0.000 0.995 52 V HN 0.360 nan 8.190 nan 0.000 0.429 53 V N 1.421 121.424 119.914 0.148 0.000 2.483 53 V HA 0.957 5.078 4.120 0.003 0.000 0.295 53 V C -0.260 175.872 176.094 0.063 0.000 1.035 53 V CA -0.027 62.332 62.300 0.098 0.000 0.896 53 V CB 1.350 33.204 31.823 0.050 0.000 0.986 53 V HN 0.954 nan 8.190 nan 0.000 0.447 54 T N 2.358 116.932 114.554 0.034 0.000 2.671 54 T HA 0.773 5.125 4.350 0.003 0.000 0.300 54 T C -0.476 174.193 174.700 -0.052 0.000 1.238 54 T CA 0.075 62.169 62.100 -0.011 0.000 1.020 54 T CB 1.719 70.572 68.868 -0.025 0.000 1.503 54 T HN 1.592 nan 8.240 nan 0.000 0.497 55 A N 0.541 123.289 122.820 -0.120 0.000 2.316 55 A HA 0.731 5.053 4.320 0.003 0.000 0.284 55 A C 1.484 178.911 177.584 -0.263 0.000 1.115 55 A CA 0.258 52.185 52.037 -0.184 0.000 0.812 55 A CB 0.277 19.107 19.000 -0.285 0.000 1.064 55 A HN 1.205 nan 8.150 nan 0.000 0.489 56 A N 0.998 123.612 122.820 -0.343 0.000 1.933 56 A HA -0.147 4.175 4.320 0.003 0.000 0.218 56 A C 1.781 179.087 177.584 -0.463 0.000 1.175 56 A CA 1.739 53.456 52.037 -0.534 0.000 0.628 56 A CB -0.996 17.337 19.000 -1.112 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -1.672 117.194 119.070 -0.341 0.000 2.561 57 H HA -0.058 4.500 4.556 0.003 0.000 0.278 57 H C 1.709 177.045 175.328 0.014 0.000 1.014 57 H CA 1.209 57.215 56.048 -0.070 0.000 1.211 57 H CB -0.795 29.009 29.762 0.069 0.000 1.365 57 H HN 0.409 nan 8.280 nan 0.000 0.594 58 c N 1.101 119.473 118.600 -0.379 0.000 2.419 58 c HA 0.045 4.616 4.570 0.003 0.000 0.281 58 c C 2.068 176.200 174.090 0.071 0.000 1.336 58 c CA 1.147 57.417 56.329 -0.097 0.000 1.770 58 c CB -1.292 41.188 42.510 -0.049 0.000 1.929 58 c HN 0.936 nan 8.230 nan 0.000 0.509 59 G N 0.602 109.406 108.800 0.008 0.000 2.273 59 G HA2 -0.216 3.745 3.960 0.003 0.000 0.280 59 G HA3 -0.216 3.745 3.960 0.003 0.000 0.280 59 G C 0.034 174.941 174.900 0.012 0.000 1.047 59 G CA 0.304 45.407 45.100 0.005 0.000 0.869 59 G HN 0.451 nan 8.290 nan 0.000 0.502 60 V N 0.853 120.817 119.914 0.083 0.000 2.763 60 V HA 0.501 4.622 4.120 0.003 0.000 0.306 60 V C 1.226 177.347 176.094 0.045 0.000 1.059 60 V CA 0.845 63.224 62.300 0.132 0.000 1.138 60 V CB 0.954 32.865 31.823 0.147 0.000 0.940 60 V HN 0.971 nan 8.190 nan 0.000 0.489 61 T N -0.440 114.139 114.554 0.041 0.000 2.907 61 T HA 0.358 4.710 4.350 0.003 0.000 0.290 61 T C 0.863 175.569 174.700 0.010 0.000 1.066 61 T CA 0.064 62.165 62.100 0.002 0.000 1.012 61 T CB 1.630 70.486 68.868 -0.021 0.000 1.184 61 T HN 0.778 nan 8.240 nan 0.000 0.522 62 T N -1.451 113.094 114.554 -0.015 0.000 3.160 62 T HA 0.057 4.408 4.350 0.003 0.000 0.257 62 T C 1.520 176.217 174.700 -0.004 0.000 1.147 62 T CA 0.459 62.550 62.100 -0.016 0.000 1.064 62 T CB -0.640 68.205 68.868 -0.037 0.000 0.949 62 T HN 0.468 nan 8.240 nan 0.000 0.526 63 S N 1.166 116.868 115.700 0.003 0.000 2.528 63 S HA 0.101 4.573 4.470 0.003 0.000 0.219 63 S C 0.509 175.131 174.600 0.037 0.000 0.985 63 S CA -0.157 58.049 58.200 0.009 0.000 0.914 63 S CB -0.034 63.164 63.200 -0.002 0.000 0.776 63 S HN 0.597 nan 8.310 nan 0.000 0.526 64 D N 1.227 121.668 120.400 0.068 0.000 2.348 64 D HA 0.399 5.041 4.640 0.003 0.000 0.249 64 D C -0.284 176.063 176.300 0.079 0.000 1.110 64 D CA -0.077 54.003 54.000 0.133 0.000 0.967 64 D CB 1.377 42.337 40.800 0.267 0.000 1.139 64 D HN -0.087 nan 8.370 nan 0.000 0.466 65 V N 0.878 120.835 119.914 0.071 0.000 2.604 65 V HA 0.257 4.379 4.120 0.003 0.000 0.305 65 V C 0.103 176.187 176.094 -0.016 0.000 1.043 65 V CA -0.929 61.383 62.300 0.021 0.000 0.888 65 V CB 2.087 33.919 31.823 0.015 0.000 0.995 65 V HN 0.225 nan 8.190 nan 0.000 0.429 66 V N 5.019 124.926 119.914 -0.013 0.000 2.406 66 V HA 0.350 4.471 4.120 0.003 0.000 0.272 66 V C -0.087 176.002 176.094 -0.010 0.000 1.043 66 V CA -0.341 61.950 62.300 -0.016 0.000 0.915 66 V CB 1.583 33.413 31.823 0.011 0.000 0.988 66 V HN 0.626 nan 8.190 nan 0.000 0.466 67 V N 5.195 125.093 119.914 -0.027 0.000 2.357 67 V HA 0.748 4.870 4.120 0.003 0.000 0.284 67 V C 0.415 176.523 176.094 0.022 0.000 1.018 67 V CA -0.387 61.899 62.300 -0.024 0.000 0.841 67 V CB 1.394 33.166 31.823 -0.084 0.000 0.991 67 V HN 0.953 nan 8.190 nan 0.000 0.437 68 A N 3.427 126.280 122.820 0.055 0.000 2.320 68 A HA 0.817 5.139 4.320 0.003 0.000 0.334 68 A C 1.121 178.758 177.584 0.089 0.000 1.147 68 A CA 0.145 52.239 52.037 0.096 0.000 0.820 68 A CB 1.249 20.321 19.000 0.120 0.000 1.218 68 A HN 1.926 nan 8.150 nan 0.000 0.482 69 G N -0.002 108.860 108.800 0.103 0.000 2.176 69 G HA2 -0.175 3.787 3.960 0.003 0.000 0.253 69 G HA3 -0.175 3.787 3.960 0.003 0.000 0.253 69 G C 0.123 175.098 174.900 0.125 0.000 0.979 69 G CA 0.391 45.545 45.100 0.090 0.000 0.641 69 G HN 0.760 nan 8.290 nan 0.000 0.530 70 E N -0.899 119.397 120.200 0.160 0.000 2.343 70 E HA 0.580 4.932 4.350 0.003 0.000 0.269 70 E C 0.543 177.390 176.600 0.411 0.000 1.047 70 E CA -0.226 56.288 56.400 0.190 0.000 0.874 70 E CB 1.121 30.845 29.700 0.039 0.000 1.033 70 E HN 0.306 nan 8.360 nan 0.000 0.409 71 F N 1.349 121.434 119.950 0.225 0.000 2.421 71 F HA 0.167 4.696 4.527 0.002 0.000 0.270 71 F C 0.033 176.031 175.800 0.329 0.000 0.894 71 F CA -0.097 58.064 58.000 0.268 0.000 1.128 71 F CB 0.792 39.854 39.000 0.103 0.000 1.011 71 F HN 0.280 nan 8.300 nan 0.000 0.788 72 D N 1.175 121.563 120.400 -0.021 0.000 2.453 72 D HA 0.208 4.849 4.640 0.003 0.000 0.238 72 D C 0.388 176.644 176.300 -0.073 0.000 1.088 72 D CA -0.067 53.843 54.000 -0.149 0.000 0.854 72 D CB 1.668 42.451 40.800 -0.029 0.000 1.076 72 D HN 0.385 nan 8.370 nan 0.000 0.533 73 Q N 1.823 121.531 119.800 -0.154 0.000 2.364 73 Q HA -0.022 4.320 4.340 0.003 0.000 0.209 73 Q C 1.582 177.506 176.000 -0.127 0.000 0.977 73 Q CA 0.983 56.651 55.803 -0.225 0.000 0.885 73 Q CB 0.321 28.795 28.738 -0.440 0.000 0.941 73 Q HN 0.568 nan 8.270 nan 0.000 0.464 74 G N -0.059 108.693 108.800 -0.081 0.000 2.985 74 G HA2 -0.028 3.934 3.960 0.003 0.000 0.209 74 G HA3 -0.028 3.934 3.960 0.003 0.000 0.209 74 G C 0.301 175.191 174.900 -0.018 0.000 1.165 74 G CA -0.175 44.899 45.100 -0.043 0.000 0.776 74 G HN 0.095 nan 8.290 nan 0.000 0.541 75 S N 0.106 115.801 115.700 -0.008 0.000 2.499 75 S HA 0.393 4.864 4.470 0.003 0.000 0.279 75 S C 1.437 176.042 174.600 0.009 0.000 1.219 75 S CA 0.051 58.260 58.200 0.015 0.000 1.062 75 S CB 1.222 64.449 63.200 0.045 0.000 0.978 75 S HN 0.288 nan 8.310 nan 0.000 0.489 76 S N 2.298 118.004 115.700 0.011 0.000 2.540 76 S HA 0.058 4.530 4.470 0.003 0.000 0.218 76 S C 1.148 175.756 174.600 0.013 0.000 0.977 76 S CA 0.288 58.492 58.200 0.008 0.000 0.918 76 S CB 0.027 63.231 63.200 0.006 0.000 0.806 76 S HN 0.709 nan 8.310 nan 0.000 0.496 77 S N 0.286 115.998 115.700 0.021 0.000 2.539 77 S HA 0.274 4.745 4.470 0.003 0.000 0.221 77 S C 0.088 174.705 174.600 0.028 0.000 0.987 77 S CA -0.632 57.581 58.200 0.022 0.000 0.929 77 S CB -0.214 62.999 63.200 0.021 0.000 0.832 77 S HN 0.512 nan 8.310 nan 0.000 0.492 78 E N 1.737 121.959 120.200 0.037 0.000 2.366 78 E HA 0.218 4.570 4.350 0.003 0.000 0.266 78 E C -0.603 176.017 176.600 0.034 0.000 1.051 78 E CA -0.226 56.202 56.400 0.046 0.000 0.884 78 E CB 0.638 30.382 29.700 0.073 0.000 1.006 78 E HN 0.206 nan 8.360 nan 0.000 0.417 79 K N 3.694 124.113 120.400 0.033 0.000 2.142 79 K HA 0.170 4.492 4.320 0.003 0.000 0.250 79 K C 0.102 176.723 176.600 0.034 0.000 1.148 79 K CA -0.141 56.163 56.287 0.028 0.000 1.040 79 K CB -0.340 32.175 32.500 0.024 0.000 1.569 79 K HN 0.422 nan 8.250 nan 0.000 0.361 80 I N -1.358 119.231 120.570 0.031 0.000 2.934 80 I HA 0.259 4.431 4.170 0.003 0.000 0.315 80 I C -0.440 175.696 176.117 0.032 0.000 0.997 80 I CA -0.952 60.368 61.300 0.034 0.000 1.184 80 I CB 0.969 38.980 38.000 0.019 0.000 1.400 80 I HN 0.257 nan 8.210 nan 0.000 0.549 81 Q N 2.341 122.164 119.800 0.038 0.000 2.327 81 Q HA 0.415 4.757 4.340 0.003 0.000 0.270 81 Q C -1.375 174.640 176.000 0.026 0.000 1.022 81 Q CA -0.675 55.150 55.803 0.038 0.000 0.773 81 Q CB 2.285 31.059 28.738 0.060 0.000 1.251 81 Q HN 0.484 nan 8.270 nan 0.000 0.457 82 K N 3.466 123.875 120.400 0.015 0.000 2.264 82 K HA 0.430 4.751 4.320 0.003 0.000 0.277 82 K C -0.871 175.734 176.600 0.008 0.000 1.067 82 K CA -0.165 56.125 56.287 0.006 0.000 0.900 82 K CB 0.742 33.241 32.500 -0.001 0.000 1.124 82 K HN 0.375 nan 8.250 nan 0.000 0.469 83 L N 3.021 124.249 121.223 0.008 0.000 2.346 83 L HA 0.440 4.782 4.340 0.003 0.000 0.274 83 L C -0.054 176.813 176.870 -0.004 0.000 1.007 83 L CA -0.991 53.851 54.840 0.004 0.000 0.818 83 L CB 1.629 43.696 42.059 0.012 0.000 1.284 83 L HN 0.345 nan 8.230 nan 0.000 0.424 84 K N 2.618 123.011 120.400 -0.013 0.000 2.144 84 K HA 0.539 4.860 4.320 0.003 0.000 0.270 84 K C -0.761 175.820 176.600 -0.031 0.000 1.005 84 K CA -0.501 55.776 56.287 -0.017 0.000 0.932 84 K CB 1.571 34.059 32.500 -0.019 0.000 1.021 84 K HN 0.419 nan 8.250 nan 0.000 0.462 85 I N 2.223 122.776 120.570 -0.028 0.000 2.315 85 I HA 0.059 4.231 4.170 0.003 0.000 0.291 85 I C 1.011 177.093 176.117 -0.059 0.000 1.006 85 I CA -0.071 61.203 61.300 -0.043 0.000 1.265 85 I CB 1.637 39.624 38.000 -0.021 0.000 1.387 85 I HN 0.793 nan 8.210 nan 0.000 0.475 86 A N 6.136 128.904 122.820 -0.087 0.000 1.878 86 A HA 0.100 4.422 4.320 0.003 0.000 0.213 86 A C 0.927 178.451 177.584 -0.101 0.000 1.192 86 A CA 1.097 53.081 52.037 -0.088 0.000 0.619 86 A CB 0.179 19.120 19.000 -0.098 0.000 0.837 86 A HN 0.690 nan 8.150 nan 0.000 0.446 87 K N -1.233 119.091 120.400 -0.126 0.000 2.546 87 K HA 0.540 4.862 4.320 0.003 0.000 0.264 87 K C -1.970 174.482 176.600 -0.247 0.000 0.937 87 K CA -0.533 55.617 56.287 -0.228 0.000 0.833 87 K CB 2.369 34.703 32.500 -0.276 0.000 1.378 87 K HN -0.009 nan 8.250 nan 0.000 0.432 88 V N 3.918 123.642 119.914 -0.317 0.000 2.435 88 V HA 0.505 4.627 4.120 0.003 0.000 0.290 88 V C -1.007 174.882 176.094 -0.341 0.000 1.030 88 V CA -0.535 61.663 62.300 -0.169 0.000 0.881 88 V CB 0.931 32.707 31.823 -0.080 0.000 0.983 88 V HN 0.565 nan 8.190 nan 0.000 0.445 89 F N 3.611 123.621 119.950 0.099 0.000 2.434 89 F HA 0.451 4.979 4.527 0.002 0.000 0.367 89 F C 0.312 176.159 175.800 0.077 0.000 1.093 89 F CA -0.633 57.433 58.000 0.111 0.000 1.085 89 F CB 1.263 40.369 39.000 0.177 0.000 1.322 89 F HN 0.341 nan 8.300 nan 0.000 0.452 90 K N 2.815 123.314 120.400 0.164 0.000 2.258 90 K HA 0.148 4.469 4.320 0.003 0.000 0.284 90 K C 0.259 176.950 176.600 0.152 0.000 1.051 90 K CA -0.585 55.770 56.287 0.113 0.000 0.923 90 K CB 0.534 33.076 32.500 0.071 0.000 1.046 90 K HN 0.447 nan 8.250 nan 0.000 0.474 91 N N 2.471 121.252 118.700 0.136 0.000 2.411 91 N HA -0.106 4.636 4.740 0.003 0.000 0.265 91 N C 0.622 176.227 175.510 0.158 0.000 1.266 91 N CA 0.491 53.623 53.050 0.136 0.000 0.889 91 N CB 0.884 39.441 38.487 0.116 0.000 1.069 91 N HN 0.715 nan 8.380 nan 0.000 0.476 92 S N 3.383 119.161 115.700 0.129 0.000 2.595 92 S HA -0.012 4.460 4.470 0.003 0.000 0.235 92 S C 0.987 175.648 174.600 0.102 0.000 0.974 92 S CA 0.591 58.860 58.200 0.115 0.000 0.942 92 S CB -0.033 63.221 63.200 0.090 0.000 0.766 92 S HN 0.609 nan 8.310 nan 0.000 0.536 93 K N 0.187 120.652 120.400 0.108 0.000 2.426 93 K HA 0.084 4.406 4.320 0.003 0.000 0.193 93 K C 0.036 176.706 176.600 0.116 0.000 1.028 93 K CA -0.240 56.098 56.287 0.086 0.000 1.047 93 K CB -0.168 32.374 32.500 0.070 0.000 0.821 93 K HN 0.571 nan 8.250 nan 0.000 0.513 94 Y N 3.155 123.480 120.300 0.042 0.000 2.717 94 Y HA -0.044 4.507 4.550 0.003 0.000 0.330 94 Y C -0.077 175.846 175.900 0.039 0.000 1.217 94 Y CA -0.460 57.667 58.100 0.046 0.000 1.506 94 Y CB 0.170 38.664 38.460 0.058 0.000 1.268 94 Y HN -0.065 nan 8.280 nan 0.000 0.561 95 N N 3.874 122.236 118.700 -0.563 0.000 2.569 95 N HA 0.059 4.801 4.740 0.003 0.000 0.254 95 N C 0.424 175.446 175.510 -0.813 0.000 1.004 95 N CA 0.322 53.062 53.050 -0.516 0.000 0.904 95 N CB 1.147 39.504 38.487 -0.217 0.000 1.165 95 N HN 0.773 nan 8.380 nan 0.000 0.513 96 S N 3.187 118.336 115.700 -0.918 0.000 2.440 96 S HA -0.134 4.337 4.470 0.003 0.000 0.238 96 S C 1.604 176.072 174.600 -0.220 0.000 1.010 96 S CA 0.687 58.540 58.200 -0.578 0.000 0.972 96 S CB -0.077 62.983 63.200 -0.232 0.000 0.774 96 S HN 0.438 nan 8.310 nan 0.000 0.501 97 L N 2.050 123.162 121.223 -0.186 0.000 2.131 97 L HA 0.078 4.419 4.340 0.003 0.000 0.206 97 L C 2.887 179.710 176.870 -0.077 0.000 1.087 97 L CA 1.903 56.685 54.840 -0.097 0.000 0.767 97 L CB -1.017 40.995 42.059 -0.077 0.000 0.917 97 L HN 0.686 nan 8.230 nan 0.000 0.441 98 T N -4.561 109.936 114.554 -0.096 0.000 3.022 98 T HA 0.231 4.583 4.350 0.003 0.000 0.250 98 T C 1.031 175.714 174.700 -0.029 0.000 1.060 98 T CA 0.064 62.131 62.100 -0.055 0.000 1.013 98 T CB -0.044 68.795 68.868 -0.048 0.000 0.982 98 T HN 0.144 nan 8.240 nan 0.000 0.508 99 I N 0.869 121.417 120.570 -0.038 0.000 5.805 99 I HA -0.228 3.944 4.170 0.003 0.000 0.126 99 I C 0.173 176.381 176.117 0.151 0.000 1.817 99 I CA 0.138 61.499 61.300 0.103 0.000 2.039 99 I CB -2.420 35.630 38.000 0.083 0.000 3.393 99 I HN 0.488 nan 8.210 nan 0.000 0.170 100 N N 2.466 121.203 118.700 0.062 0.000 2.509 100 N HA 0.214 4.956 4.740 0.003 0.000 0.287 100 N C 0.324 175.944 175.510 0.184 0.000 1.121 100 N CA -0.251 52.854 53.050 0.092 0.000 0.977 100 N CB 0.533 39.038 38.487 0.029 0.000 1.167 100 N HN 0.317 nan 8.380 nan 0.000 0.476 101 N N 1.849 120.652 118.700 0.172 0.000 2.756 101 N HA -0.188 4.554 4.740 0.003 0.000 0.248 101 N C -1.248 174.427 175.510 0.275 0.000 1.062 101 N CA 0.509 53.668 53.050 0.183 0.000 0.696 101 N CB -1.031 37.548 38.487 0.154 0.000 0.946 101 N HN 0.669 nan 8.380 nan 0.000 0.548 102 D N 1.318 121.855 120.400 0.228 0.000 2.671 102 D HA 0.344 4.985 4.640 0.003 0.000 0.228 102 D C 0.025 176.314 176.300 -0.020 0.000 1.102 102 D CA 0.133 54.203 54.000 0.118 0.000 1.044 102 D CB -0.263 40.662 40.800 0.208 0.000 1.113 102 D HN 0.510 nan 8.370 nan 0.000 0.480 103 I N 0.638 121.179 120.570 -0.049 0.000 2.686 103 I HA 0.378 4.550 4.170 0.003 0.000 0.295 103 I C -1.077 175.017 176.117 -0.039 0.000 1.114 103 I CA -0.339 60.941 61.300 -0.034 0.000 1.038 103 I CB 2.155 40.162 38.000 0.011 0.000 1.238 103 I HN -0.096 nan 8.210 nan 0.000 0.420 104 T N 7.075 121.619 114.554 -0.015 0.000 2.893 104 T HA 0.569 4.920 4.350 0.003 0.000 0.293 104 T C -0.884 173.888 174.700 0.121 0.000 1.027 104 T CA -0.453 61.676 62.100 0.049 0.000 0.988 104 T CB 1.735 70.607 68.868 0.007 0.000 1.043 104 T HN 0.339 nan 8.240 nan 0.000 0.461 105 L N 3.078 124.443 121.223 0.237 0.000 2.334 105 L HA 0.661 5.003 4.340 0.003 0.000 0.276 105 L C -0.964 176.178 176.870 0.454 0.000 1.014 105 L CA -0.963 54.080 54.840 0.339 0.000 0.815 105 L CB 1.393 43.664 42.059 0.353 0.000 1.268 105 L HN 0.390 nan 8.230 nan 0.000 0.428 106 L N 3.281 124.732 121.223 0.380 0.000 2.325 106 L HA 0.491 4.833 4.340 0.003 0.000 0.281 106 L C -0.355 176.548 176.870 0.056 0.000 1.004 106 L CA -0.539 54.434 54.840 0.220 0.000 0.823 106 L CB 1.695 43.814 42.059 0.100 0.000 1.236 106 L HN 0.465 nan 8.230 nan 0.000 0.415 107 K N 4.207 124.493 120.400 -0.190 0.000 2.248 107 K HA 0.523 4.845 4.320 0.003 0.000 0.281 107 K C -0.712 175.659 176.600 -0.382 0.000 1.054 107 K CA -0.522 55.302 56.287 -0.772 0.000 0.903 107 K CB 0.803 32.730 32.500 -0.954 0.000 1.077 107 K HN 0.542 nan 8.250 nan 0.000 0.474 108 L N 3.538 124.545 121.223 -0.360 0.000 2.397 108 L HA 0.078 4.420 4.340 0.003 0.000 0.271 108 L C 1.525 178.292 176.870 -0.171 0.000 1.148 108 L CA -0.308 54.418 54.840 -0.189 0.000 0.825 108 L CB 1.412 43.395 42.059 -0.127 0.000 1.117 108 L HN 0.854 nan 8.230 nan 0.000 0.456 109 S N -0.672 114.965 115.700 -0.105 0.000 2.446 109 S HA -0.025 4.447 4.470 0.003 0.000 0.225 109 S C 0.791 175.350 174.600 -0.068 0.000 1.016 109 S CA 0.267 58.416 58.200 -0.084 0.000 0.943 109 S CB -0.228 62.936 63.200 -0.060 0.000 0.786 109 S HN 0.774 nan 8.310 nan 0.000 0.508 110 T N 0.531 115.049 114.554 -0.059 0.000 2.791 110 T HA 0.788 5.140 4.350 0.003 0.000 0.288 110 T C -0.229 174.441 174.700 -0.050 0.000 0.999 110 T CA -0.551 61.523 62.100 -0.044 0.000 0.952 110 T CB 1.372 70.225 68.868 -0.025 0.000 0.938 110 T HN 0.404 nan 8.240 nan 0.000 0.444 111 A N 3.324 126.108 122.820 -0.060 0.000 2.511 111 A HA 0.620 4.942 4.320 0.003 0.000 0.242 111 A C 1.054 178.610 177.584 -0.047 0.000 1.069 111 A CA -0.261 51.731 52.037 -0.075 0.000 0.763 111 A CB -0.581 18.363 19.000 -0.093 0.000 1.001 111 A HN 1.510 nan 8.150 nan 0.000 0.498 112 A N 2.429 125.233 122.820 -0.026 0.000 2.466 112 A HA 0.458 4.780 4.320 0.003 0.000 0.238 112 A C 0.797 178.397 177.584 0.026 0.000 1.074 112 A CA 0.596 52.673 52.037 0.067 0.000 0.774 112 A CB 0.062 19.206 19.000 0.241 0.000 1.015 112 A HN 1.389 nan 8.150 nan 0.000 0.498 113 S N 1.448 117.222 115.700 0.123 0.000 2.420 113 S HA 0.564 5.035 4.470 0.003 0.000 0.313 113 S C -0.644 174.141 174.600 0.308 0.000 1.079 113 S CA -0.577 57.693 58.200 0.117 0.000 1.104 113 S CB -0.433 62.812 63.200 0.075 0.000 0.969 113 S HN 0.376 nan 8.310 nan 0.000 0.471 114 F N 3.823 123.799 119.950 0.044 0.000 2.484 114 F HA 0.477 5.005 4.527 0.002 0.000 0.360 114 F C 1.321 177.143 175.800 0.036 0.000 1.101 114 F CA -0.597 57.433 58.000 0.050 0.000 1.251 114 F CB 0.980 40.017 39.000 0.060 0.000 1.132 114 F HN 0.750 nan 8.300 nan 0.000 0.570 115 S N 2.017 117.803 115.700 0.144 0.000 2.873 115 S HA 0.277 4.749 4.470 0.003 0.000 0.303 115 S C 0.476 175.077 174.600 0.002 0.000 1.222 115 S CA -0.729 57.513 58.200 0.070 0.000 0.923 115 S CB 1.391 64.630 63.200 0.064 0.000 1.286 115 S HN 0.427 nan 8.310 nan 0.000 0.571 116 Q N 0.633 120.425 119.800 -0.014 0.000 2.124 116 Q HA -0.027 4.315 4.340 0.003 0.000 0.202 116 Q C 1.856 177.804 176.000 -0.086 0.000 0.977 116 Q CA 2.161 57.935 55.803 -0.049 0.000 0.850 116 Q CB -0.342 28.366 28.738 -0.050 0.000 0.901 116 Q HN 0.903 nan 8.270 nan 0.000 0.429 117 T N -3.952 110.561 114.554 -0.067 0.000 3.086 117 T HA 0.239 4.591 4.350 0.003 0.000 0.250 117 T C 0.190 174.840 174.700 -0.083 0.000 1.074 117 T CA -0.301 61.750 62.100 -0.083 0.000 0.988 117 T CB 0.521 69.361 68.868 -0.046 0.000 0.988 117 T HN -0.107 nan 8.240 nan 0.000 0.530 118 V N 2.435 122.297 119.914 -0.086 0.000 2.482 118 V HA 0.748 4.870 4.120 0.003 0.000 0.295 118 V C -0.498 175.357 176.094 -0.398 0.000 1.026 118 V CA -0.462 61.775 62.300 -0.105 0.000 0.856 118 V CB 1.320 33.183 31.823 0.066 0.000 1.001 118 V HN 0.709 nan 8.190 nan 0.000 0.424 119 S N 3.373 118.711 115.700 -0.605 0.000 2.636 119 S HA 0.919 5.391 4.470 0.003 0.000 0.268 119 S C -0.623 173.680 174.600 -0.495 0.000 1.159 119 S CA -0.292 57.276 58.200 -1.052 0.000 0.815 119 S CB 1.752 64.681 63.200 -0.453 0.000 1.130 119 S HN 1.434 nan 8.310 nan 0.000 0.471 120 A N 0.276 122.936 122.820 -0.267 0.000 2.295 120 A HA 0.834 5.155 4.320 0.003 0.000 0.318 120 A C -0.035 177.627 177.584 0.130 0.000 1.134 120 A CA -0.715 51.389 52.037 0.113 0.000 0.827 120 A CB 1.086 20.219 19.000 0.222 0.000 1.136 120 A HN 1.488 nan 8.150 nan 0.000 0.493 121 V N 0.842 120.713 119.914 -0.073 0.000 2.863 121 V HA 0.401 4.523 4.120 0.003 0.000 0.307 121 V C 0.137 176.042 176.094 -0.314 0.000 1.061 121 V CA -0.627 61.301 62.300 -0.619 0.000 1.024 121 V CB 1.148 32.246 31.823 -1.208 0.000 1.049 121 V HN 1.031 nan 8.190 nan 0.000 0.471 122 C N 5.476 124.579 119.300 -0.328 0.000 2.466 122 C HA 0.485 4.946 4.460 0.003 0.000 0.379 122 C C 0.237 175.131 174.990 -0.160 0.000 1.251 122 C CA -0.808 58.110 59.018 -0.166 0.000 2.263 122 C CB 0.020 27.695 27.740 -0.107 0.000 2.511 122 C HN 0.738 nan 8.230 nan 0.000 0.573 123 L N 4.034 125.202 121.223 -0.092 0.000 2.325 123 L HA 0.437 4.779 4.340 0.003 0.000 0.279 123 L C -1.488 175.367 176.870 -0.024 0.000 1.054 123 L CA -1.037 53.760 54.840 -0.072 0.000 0.804 123 L CB 0.917 42.939 42.059 -0.062 0.000 1.200 123 L HN 0.595 nan 8.230 nan 0.000 0.436 124 P HA 0.284 nan 4.420 nan 0.000 0.279 124 P C -0.860 176.472 177.300 0.053 0.000 1.276 124 P CA -0.569 62.589 63.100 0.096 0.000 0.801 124 P CB 0.903 32.737 31.700 0.224 0.000 1.127 125 S N -0.629 115.103 115.700 0.053 0.000 2.610 125 S HA 0.366 4.837 4.470 0.003 0.000 0.273 125 S C 1.464 176.080 174.600 0.027 0.000 1.274 125 S CA -0.028 58.183 58.200 0.018 0.000 1.023 125 S CB 1.107 64.306 63.200 -0.002 0.000 0.962 125 S HN 0.591 nan 8.310 nan 0.000 0.523 126 A N 1.945 124.771 122.820 0.010 0.000 2.084 126 A HA -0.112 4.209 4.320 0.003 0.000 0.221 126 A C 2.004 179.596 177.584 0.014 0.000 1.161 126 A CA 1.918 53.963 52.037 0.013 0.000 0.653 126 A CB -0.723 18.278 19.000 0.001 0.000 0.802 126 A HN 0.844 nan 8.150 nan 0.000 0.457 127 S N -0.795 114.905 115.700 0.000 0.000 2.575 127 S HA 0.110 4.581 4.470 0.003 0.000 0.215 127 S C -0.102 174.476 174.600 -0.037 0.000 0.966 127 S CA -0.302 57.889 58.200 -0.015 0.000 0.911 127 S CB -0.227 62.959 63.200 -0.024 0.000 0.780 127 S HN 0.357 nan 8.310 nan 0.000 0.514 128 D N 2.892 123.277 120.400 -0.025 0.000 2.455 128 D HA 0.302 4.944 4.640 0.003 0.000 0.241 128 D C -0.732 175.462 176.300 -0.177 0.000 1.138 128 D CA 0.545 54.477 54.000 -0.114 0.000 0.877 128 D CB 0.796 41.590 40.800 -0.011 0.000 1.187 128 D HN 0.271 nan 8.370 nan 0.000 0.451 129 D N 1.376 121.527 120.400 -0.415 0.000 2.303 129 D HA 0.294 4.935 4.640 0.003 0.000 0.236 129 D C -1.218 174.681 176.300 -0.669 0.000 1.068 129 D CA -0.455 53.325 54.000 -0.367 0.000 0.830 129 D CB 0.217 40.898 40.800 -0.198 0.000 1.109 129 D HN 0.116 nan 8.370 nan 0.000 0.496 130 F N 2.531 122.474 119.950 -0.011 0.000 2.513 130 F HA 0.514 5.042 4.527 0.003 0.000 0.358 130 F C 0.560 176.355 175.800 -0.008 0.000 1.118 130 F CA -1.049 56.945 58.000 -0.011 0.000 1.037 130 F CB 1.476 40.468 39.000 -0.015 0.000 1.276 130 F HN 0.330 nan 8.300 nan 0.000 0.446 131 A N 2.183 125.057 122.820 0.091 0.000 2.407 131 A HA 0.675 4.996 4.320 0.003 0.000 0.248 131 A C 0.424 178.047 177.584 0.065 0.000 1.082 131 A CA -0.214 51.856 52.037 0.056 0.000 0.785 131 A CB 0.180 19.193 19.000 0.022 0.000 1.020 131 A HN 0.876 nan 8.150 nan 0.000 0.489 132 A N 0.766 123.613 122.820 0.046 0.000 2.531 132 A HA 0.475 4.797 4.320 0.003 0.000 0.236 132 A C 1.620 179.223 177.584 0.032 0.000 1.062 132 A CA 0.909 52.969 52.037 0.037 0.000 0.760 132 A CB -0.592 18.423 19.000 0.025 0.000 0.995 132 A HN 2.746 nan 8.150 nan 0.000 0.501 133 G N 1.310 110.128 108.800 0.029 0.000 2.258 133 G HA2 -0.206 3.756 3.960 0.003 0.000 0.233 133 G HA3 -0.206 3.756 3.960 0.003 0.000 0.233 133 G C 0.515 175.435 174.900 0.032 0.000 1.006 133 G CA 0.360 45.475 45.100 0.026 0.000 0.620 133 G HN 1.267 nan 8.290 nan 0.000 0.511 134 T N 2.668 117.249 114.554 0.045 0.000 2.888 134 T HA 0.455 4.806 4.350 0.003 0.000 0.301 134 T C 0.466 175.194 174.700 0.046 0.000 1.001 134 T CA 1.009 63.144 62.100 0.058 0.000 1.147 134 T CB 1.146 70.072 68.868 0.098 0.000 0.931 134 T HN 0.263 nan 8.240 nan 0.000 0.541 135 T N 4.035 118.615 114.554 0.043 0.000 2.728 135 T HA 0.413 4.765 4.350 0.003 0.000 0.296 135 T C 0.188 174.909 174.700 0.035 0.000 0.940 135 T CA -0.555 61.565 62.100 0.033 0.000 1.013 135 T CB -0.066 68.822 68.868 0.033 0.000 0.912 135 T HN 0.682 nan 8.240 nan 0.000 0.484 136 C N 2.743 122.050 119.300 0.011 0.000 2.967 136 C HA 0.879 5.341 4.460 0.003 0.000 0.372 136 C C -0.075 174.897 174.990 -0.030 0.000 1.455 136 C CA -0.639 58.373 59.018 -0.010 0.000 1.638 136 C CB 1.760 29.469 27.740 -0.051 0.000 2.096 136 C HN 0.617 nan 8.230 nan 0.000 0.466 137 V N 0.350 120.218 119.914 -0.076 0.000 2.876 137 V HA 0.749 4.871 4.120 0.003 0.000 0.312 137 V C -0.292 175.660 176.094 -0.236 0.000 1.085 137 V CA -0.185 62.024 62.300 -0.151 0.000 0.945 137 V CB 2.024 33.732 31.823 -0.192 0.000 1.017 137 V HN 0.956 nan 8.190 nan 0.000 0.428 138 T N 2.219 116.619 114.554 -0.256 0.000 2.900 138 T HA 0.795 5.146 4.350 0.003 0.000 0.295 138 T C -0.534 173.959 174.700 -0.345 0.000 1.044 138 T CA -0.052 61.895 62.100 -0.255 0.000 0.995 138 T CB 1.626 70.403 68.868 -0.152 0.000 1.072 138 T HN 1.061 nan 8.240 nan 0.000 0.473 139 T N 0.350 114.683 114.554 -0.369 0.000 2.901 139 T HA 0.949 5.301 4.350 0.003 0.000 0.293 139 T C 0.051 174.557 174.700 -0.322 0.000 1.084 139 T CA -0.363 61.473 62.100 -0.439 0.000 1.008 139 T CB 1.675 70.121 68.868 -0.702 0.000 1.170 139 T HN 1.236 nan 8.240 nan 0.000 0.509 140 G N -0.713 107.838 108.800 -0.415 0.000 2.320 140 G HA2 0.348 4.310 3.960 0.003 0.000 0.297 140 G HA3 0.348 4.310 3.960 0.003 0.000 0.297 140 G C -1.506 173.132 174.900 -0.438 0.000 1.344 140 G CA -0.848 44.051 45.100 -0.334 0.000 0.851 140 G HN 0.692 nan 8.290 nan 0.000 0.567 141 W N 1.292 122.457 121.300 -0.225 0.000 2.862 141 W HA 0.429 5.090 4.660 0.002 0.000 0.426 141 W C 1.005 177.390 176.519 -0.224 0.000 0.950 141 W CA -0.207 56.926 57.345 -0.354 0.000 2.150 141 W CB 0.968 29.973 29.460 -0.758 0.000 1.161 141 W HN 0.837 nan 8.180 nan 0.000 0.696 142 G N 0.732 109.585 108.800 0.088 0.000 2.651 142 G HA2 0.350 4.312 3.960 0.003 0.000 0.260 142 G HA3 0.350 4.312 3.960 0.003 0.000 0.260 142 G C 0.048 174.993 174.900 0.076 0.000 1.216 142 G CA -0.714 44.453 45.100 0.113 0.000 0.913 142 G HN -0.011 nan 8.290 nan 0.000 0.535 143 L N 0.023 121.304 121.223 0.098 0.000 2.559 143 L HA 0.023 4.364 4.340 0.003 0.000 0.282 143 L C 2.027 178.942 176.870 0.074 0.000 1.232 143 L CA 0.516 55.418 54.840 0.104 0.000 0.885 143 L CB 0.579 42.737 42.059 0.165 0.000 1.131 143 L HN 0.812 nan 8.230 nan 0.000 0.498 144 T N -0.278 114.315 114.554 0.064 0.000 3.044 144 T HA 0.188 4.540 4.350 0.003 0.000 0.250 144 T C 0.585 175.319 174.700 0.057 0.000 1.081 144 T CA -0.177 61.948 62.100 0.043 0.000 1.040 144 T CB 0.228 69.109 68.868 0.021 0.000 0.962 144 T HN 0.676 nan 8.240 nan 0.000 0.506 145 R N -0.912 119.641 120.500 0.087 0.000 2.629 145 R HA 0.615 4.956 4.340 0.003 0.000 0.266 145 R C -2.034 174.370 176.300 0.173 0.000 1.051 145 R CA -0.954 55.206 56.100 0.100 0.000 0.895 145 R CB 1.142 31.473 30.300 0.051 0.000 1.246 145 R HN 0.124 nan 8.270 nan 0.000 0.459 146 Y N 0.000 120.313 120.300 0.021 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 146 Y CB 0.000 38.475 38.460 0.024 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758