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 1qtb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AVKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.747 176.300 -0.922 0.000 1.140 1 M CA 0.000 54.739 55.300 -0.936 0.000 0.988 1 M CB 0.000 31.515 32.600 -1.808 0.000 1.302 2 N N -0.441 117.792 118.700 -0.777 0.000 3.106 2 N HA 0.477 5.216 4.740 -0.001 0.000 0.253 2 N C 0.075 175.412 175.510 -0.289 0.000 1.506 2 N CA -0.837 52.002 53.050 -0.351 0.000 0.876 2 N CB 0.701 39.153 38.487 -0.059 0.000 1.452 2 N HN 0.425 nan 8.380 nan 0.000 0.542 3 I N -0.313 120.199 120.570 -0.096 0.000 2.194 3 I HA -0.072 4.097 4.170 -0.001 0.000 0.246 3 I C 1.172 177.107 176.117 -0.303 0.000 1.093 3 I CA 1.542 62.718 61.300 -0.207 0.000 1.355 3 I CB -0.486 37.349 38.000 -0.275 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.731 120.603 119.950 -0.130 0.000 2.146 4 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 4 F C 2.538 178.379 175.800 0.068 0.000 1.096 4 F CA 1.701 59.675 58.000 -0.042 0.000 1.275 4 F CB -0.664 38.288 39.000 -0.081 0.000 1.008 4 F HN 0.099 nan 8.300 nan 0.000 0.480 5 E N -0.126 120.139 120.200 0.107 0.000 2.106 5 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 5 E C 2.218 178.758 176.600 -0.100 0.000 0.984 5 E CA 1.102 57.492 56.400 -0.016 0.000 0.806 5 E CB -0.239 29.369 29.700 -0.153 0.000 0.750 5 E HN 0.420 nan 8.360 nan 0.000 0.458 6 M N 0.700 120.156 119.600 -0.240 0.000 2.067 6 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 6 M C 2.120 178.339 176.300 -0.135 0.000 1.069 6 M CA 1.541 56.626 55.300 -0.359 0.000 1.117 6 M CB -0.023 32.305 32.600 -0.454 0.000 1.334 6 M HN 0.112 nan 8.290 nan 0.000 0.407 7 L N -0.270 120.896 121.223 -0.095 0.000 2.141 7 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 7 L C 2.626 179.455 176.870 -0.069 0.000 1.094 7 L CA 0.808 55.593 54.840 -0.091 0.000 0.763 7 L CB -0.672 41.271 42.059 -0.194 0.000 0.908 7 L HN 0.325 nan 8.230 nan 0.000 0.437 8 R N 1.054 121.550 120.500 -0.006 0.000 2.096 8 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 8 R C 1.929 178.206 176.300 -0.039 0.000 1.127 8 R CA 1.655 57.701 56.100 -0.090 0.000 0.968 8 R CB -0.693 29.603 30.300 -0.006 0.000 0.861 8 R HN 0.304 nan 8.270 nan 0.000 0.440 9 I N 0.395 120.980 120.570 0.025 0.000 2.202 9 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 9 I C 1.476 177.644 176.117 0.085 0.000 1.091 9 I CA 1.619 62.966 61.300 0.078 0.000 1.368 9 I CB -0.298 37.815 38.000 0.189 0.000 1.058 9 I HN 0.130 nan 8.210 nan 0.000 0.410 10 D N 0.338 120.811 120.400 0.121 0.000 2.183 10 D HA -0.117 4.523 4.640 -0.001 0.000 0.203 10 D C 2.021 178.363 176.300 0.071 0.000 0.969 10 D CA 1.017 55.086 54.000 0.115 0.000 0.842 10 D CB -0.023 40.879 40.800 0.168 0.000 0.957 10 D HN 0.347 nan 8.370 nan 0.000 0.484 11 E N -0.060 120.159 120.200 0.031 0.000 2.389 11 E HA 0.233 4.583 4.350 -0.001 0.000 0.199 11 E C 1.315 177.915 176.600 0.000 0.000 0.978 11 E CA 0.381 56.812 56.400 0.052 0.000 0.912 11 E CB 0.849 30.584 29.700 0.057 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.699 110.469 108.800 -0.050 0.000 2.796 12 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.226 12 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.226 12 G C -0.921 173.917 174.900 -0.103 0.000 1.381 12 G CA -0.122 44.928 45.100 -0.084 0.000 0.867 12 G HN 0.181 nan 8.290 nan 0.000 0.552 13 L N -0.093 121.066 121.223 -0.107 0.000 2.441 13 L HA 0.850 5.189 4.340 -0.001 0.000 0.270 13 L C -0.121 176.698 176.870 -0.085 0.000 0.973 13 L CA -0.644 54.148 54.840 -0.080 0.000 0.842 13 L CB 1.632 43.650 42.059 -0.069 0.000 1.239 13 L HN 0.783 nan 8.230 nan 0.000 0.406 14 R N 5.509 125.981 120.500 -0.046 0.000 2.532 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.297 14 R C -0.059 176.299 176.300 0.096 0.000 0.984 14 R CA -0.696 55.381 56.100 -0.038 0.000 0.884 14 R CB 1.867 32.017 30.300 -0.249 0.000 1.182 14 R HN 0.715 nan 8.270 nan 0.000 0.442 15 L N 1.076 122.339 121.223 0.067 0.000 2.592 15 L HA 0.250 4.589 4.340 -0.001 0.000 0.227 15 L C 0.738 177.667 176.870 0.099 0.000 1.127 15 L CA 0.564 55.452 54.840 0.079 0.000 0.884 15 L CB -0.065 42.020 42.059 0.044 0.000 1.065 15 L HN 0.329 nan 8.230 nan 0.000 0.457 16 K N 0.845 121.325 120.400 0.133 0.000 2.340 16 K HA 0.465 4.784 4.320 -0.001 0.000 0.244 16 K C -0.290 176.443 176.600 0.221 0.000 0.973 16 K CA -0.895 55.472 56.287 0.133 0.000 0.828 16 K CB 2.412 34.973 32.500 0.102 0.000 1.226 16 K HN -0.133 nan 8.250 nan 0.000 0.437 17 I N 3.994 124.659 120.570 0.160 0.000 2.775 17 I HA -0.082 4.087 4.170 -0.001 0.000 0.290 17 I C -0.104 176.184 176.117 0.285 0.000 1.203 17 I CA 0.555 61.952 61.300 0.161 0.000 1.433 17 I CB -0.319 37.712 38.000 0.051 0.000 1.354 17 I HN 0.567 nan 8.210 nan 0.000 0.579 18 Y N 4.377 124.798 120.300 0.201 0.000 2.655 18 Y HA 0.618 5.167 4.550 -0.002 0.000 0.336 18 Y C -1.238 174.762 175.900 0.166 0.000 1.154 18 Y CA -1.515 56.685 58.100 0.167 0.000 1.055 18 Y CB 1.040 39.556 38.460 0.093 0.000 1.295 18 Y HN 0.276 nan 8.280 nan 0.000 0.465 19 K N 1.988 122.479 120.400 0.152 0.000 2.138 19 K HA 0.241 4.560 4.320 -0.001 0.000 0.263 19 K C -0.991 175.649 176.600 0.065 0.000 0.965 19 K CA -0.842 55.398 56.287 -0.078 0.000 0.868 19 K CB 1.339 33.733 32.500 -0.177 0.000 1.083 19 K HN 0.867 nan 8.250 nan 0.000 0.443 20 D N 0.058 120.438 120.400 -0.034 0.000 2.447 20 D HA -0.056 4.583 4.640 -0.001 0.000 0.265 20 D C 1.145 177.445 176.300 -0.001 0.000 1.250 20 D CA -0.282 53.766 54.000 0.081 0.000 1.046 20 D CB 0.011 40.854 40.800 0.071 0.000 1.095 20 D HN 0.584 nan 8.370 nan 0.000 0.555 21 T N -3.226 111.344 114.554 0.027 0.000 2.869 21 T HA -0.252 4.098 4.350 -0.001 0.000 0.270 21 T C 1.295 175.932 174.700 -0.104 0.000 1.082 21 T CA 1.743 63.832 62.100 -0.018 0.000 1.123 21 T CB -0.306 68.573 68.868 0.019 0.000 0.856 21 T HN 0.472 nan 8.240 nan 0.000 0.499 22 E N 0.554 120.631 120.200 -0.205 0.000 2.463 22 E HA 0.380 4.729 4.350 -0.001 0.000 0.193 22 E C 1.487 177.689 176.600 -0.664 0.000 1.041 22 E CA 0.501 56.648 56.400 -0.421 0.000 0.879 22 E CB -0.418 28.989 29.700 -0.488 0.000 0.997 22 E HN 0.619 nan 8.360 nan 0.000 0.478 23 G N -0.075 108.467 108.800 -0.429 0.000 2.159 23 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.256 23 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.256 23 G C -0.101 174.551 174.900 -0.414 0.000 0.977 23 G CA 0.408 45.279 45.100 -0.382 0.000 0.652 23 G HN 0.360 nan 8.290 nan 0.000 0.531 24 Y N -0.705 119.471 120.300 -0.207 0.000 2.301 24 Y HA 0.524 5.073 4.550 -0.002 0.000 0.325 24 Y C 1.028 176.746 175.900 -0.304 0.000 1.203 24 Y CA -1.317 56.634 58.100 -0.249 0.000 1.255 24 Y CB 0.661 39.050 38.460 -0.119 0.000 1.232 24 Y HN 0.148 nan 8.280 nan 0.000 0.501 25 Y N 1.761 122.117 120.300 0.093 0.000 2.569 25 Y HA 0.111 4.660 4.550 -0.002 0.000 0.332 25 Y C 0.452 176.267 175.900 -0.143 0.000 1.120 25 Y CA 0.333 58.405 58.100 -0.047 0.000 1.416 25 Y CB 0.427 38.874 38.460 -0.021 0.000 1.210 25 Y HN 0.544 nan 8.280 nan 0.000 0.528 26 T N 4.674 119.127 114.554 -0.169 0.000 2.865 26 T HA 0.693 5.042 4.350 -0.001 0.000 0.294 26 T C -1.267 173.169 174.700 -0.441 0.000 1.119 26 T CA -0.756 61.123 62.100 -0.367 0.000 1.007 26 T CB 2.168 70.628 68.868 -0.681 0.000 1.225 26 T HN 0.524 nan 8.240 nan 0.000 0.515 27 I N -0.665 119.833 120.570 -0.121 0.000 3.093 27 I HA 0.567 4.736 4.170 -0.001 0.000 0.308 27 I C 0.526 176.826 176.117 0.305 0.000 1.303 27 I CA 0.311 61.703 61.300 0.152 0.000 0.975 27 I CB 1.588 39.671 38.000 0.137 0.000 1.286 27 I HN 0.929 nan 8.210 nan 0.000 0.459 28 G N 4.523 113.513 108.800 0.316 0.000 2.556 28 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.283 28 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.283 28 G C -0.061 174.959 174.900 0.200 0.000 1.177 28 G CA 0.325 45.550 45.100 0.209 0.000 0.978 28 G HN 0.773 nan 8.290 nan 0.000 0.554 29 I N 2.622 123.255 120.570 0.105 0.000 2.234 29 I HA 0.463 4.632 4.170 -0.001 0.000 0.287 29 I C 1.489 177.730 176.117 0.208 0.000 1.131 29 I CA 0.783 62.053 61.300 -0.049 0.000 1.335 29 I CB 0.002 37.618 38.000 -0.640 0.000 1.511 29 I HN 1.791 nan 8.210 nan 0.000 0.588 30 G N 2.569 111.566 108.800 0.327 0.000 2.160 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.251 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.251 30 G C 0.234 175.299 174.900 0.275 0.000 1.008 30 G CA 0.044 45.378 45.100 0.390 0.000 0.724 30 G HN 0.739 nan 8.290 nan 0.000 0.514 31 H N -0.167 119.002 119.070 0.165 0.000 3.089 31 H HA 0.496 5.051 4.556 -0.002 0.000 0.262 31 H C 0.774 176.100 175.328 -0.005 0.000 1.160 31 H CA -0.655 55.432 56.048 0.066 0.000 1.482 31 H CB 0.231 30.049 29.762 0.093 0.000 1.511 31 H HN 0.397 nan 8.280 nan 0.000 0.483 32 L N 5.556 126.511 121.223 -0.447 0.000 2.513 32 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 32 L C -0.133 176.534 176.870 -0.338 0.000 1.187 32 L CA 0.490 55.145 54.840 -0.308 0.000 0.895 32 L CB 0.285 42.201 42.059 -0.238 0.000 1.147 32 L HN 0.852 nan 8.230 nan 0.000 0.483 33 L N 3.223 124.378 121.223 -0.113 0.000 2.221 33 L HA 0.271 4.610 4.340 -0.001 0.000 0.202 33 L C 0.756 177.603 176.870 -0.038 0.000 1.074 33 L CA 0.710 55.535 54.840 -0.025 0.000 0.795 33 L CB 0.038 42.132 42.059 0.060 0.000 0.960 33 L HN 0.812 nan 8.230 nan 0.000 0.458 34 T N -1.918 112.619 114.554 -0.029 0.000 2.907 34 T HA 0.158 4.507 4.350 -0.001 0.000 0.344 34 T C -0.362 174.276 174.700 -0.104 0.000 1.675 34 T CA -0.658 61.408 62.100 -0.058 0.000 1.076 34 T CB 1.302 70.170 68.868 0.001 0.000 1.483 34 T HN 0.006 nan 8.240 nan 0.000 0.487 35 K N 1.043 121.292 120.400 -0.252 0.000 2.365 35 K HA 0.154 4.473 4.320 -0.001 0.000 0.197 35 K C 1.133 177.660 176.600 -0.122 0.000 1.042 35 K CA 0.106 56.109 56.287 -0.474 0.000 0.987 35 K CB 0.134 32.186 32.500 -0.747 0.000 0.779 35 K HN 0.451 nan 8.250 nan 0.000 0.484 36 S N 1.428 117.121 115.700 -0.011 0.000 2.585 36 S HA 0.104 4.573 4.470 -0.001 0.000 0.273 36 S C -1.814 172.900 174.600 0.191 0.000 1.339 36 S CA -1.325 56.916 58.200 0.069 0.000 1.028 36 S CB 0.760 63.985 63.200 0.042 0.000 0.906 36 S HN -0.085 nan 8.310 nan 0.000 0.528 37 P HA 0.139 nan 4.420 nan 0.000 0.238 37 P C 0.174 177.605 177.300 0.219 0.000 1.183 37 P CA 0.052 63.292 63.100 0.234 0.000 0.813 37 P CB -0.110 31.673 31.700 0.138 0.000 0.944 38 S N 1.133 116.902 115.700 0.116 0.000 2.498 38 S HA 0.074 4.544 4.470 -0.001 0.000 0.281 38 S C 1.234 175.827 174.600 -0.012 0.000 1.265 38 S CA -0.472 57.760 58.200 0.053 0.000 1.071 38 S CB -0.302 62.914 63.200 0.026 0.000 0.894 38 S HN -0.085 nan 8.310 nan 0.000 0.491 39 L N 4.439 125.632 121.223 -0.050 0.000 2.450 39 L HA -0.103 4.236 4.340 -0.001 0.000 0.224 39 L C 1.461 178.255 176.870 -0.127 0.000 1.149 39 L CA 1.300 56.040 54.840 -0.166 0.000 0.816 39 L CB -1.201 40.790 42.059 -0.113 0.000 0.932 39 L HN 0.749 nan 8.230 nan 0.000 0.449 40 N N 0.115 118.775 118.700 -0.066 0.000 2.182 40 N HA -0.057 4.682 4.740 -0.001 0.000 0.186 40 N C 2.031 177.512 175.510 -0.049 0.000 1.036 40 N CA 1.148 54.168 53.050 -0.049 0.000 0.850 40 N CB -0.323 38.149 38.487 -0.025 0.000 1.010 40 N HN 0.194 nan 8.380 nan 0.000 0.432 41 A N 0.965 123.764 122.820 -0.034 0.000 1.927 41 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 41 A C 2.303 179.861 177.584 -0.043 0.000 1.185 41 A CA 1.751 53.773 52.037 -0.025 0.000 0.639 41 A CB -1.190 17.807 19.000 -0.005 0.000 0.820 41 A HN 0.137 nan 8.150 nan 0.000 0.451 42 V N 0.247 120.109 119.914 -0.088 0.000 2.261 42 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 42 V C 2.515 178.545 176.094 -0.107 0.000 1.047 42 V CA 2.203 64.420 62.300 -0.138 0.000 1.015 42 V CB -0.663 30.932 31.823 -0.380 0.000 0.642 42 V HN 0.466 nan 8.190 nan 0.000 0.446 43 K N 0.294 120.630 120.400 -0.107 0.000 2.097 43 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 43 K C 2.546 179.122 176.600 -0.040 0.000 1.049 43 K CA 1.707 57.951 56.287 -0.071 0.000 0.933 43 K CB -0.592 31.869 32.500 -0.065 0.000 0.717 43 K HN 0.533 nan 8.250 nan 0.000 0.442 44 S N 1.322 117.001 115.700 -0.035 0.000 2.348 44 S HA -0.155 4.314 4.470 -0.001 0.000 0.221 44 S C 1.790 176.383 174.600 -0.011 0.000 1.033 44 S CA 1.157 59.345 58.200 -0.020 0.000 1.010 44 S CB -0.015 63.175 63.200 -0.017 0.000 0.891 44 S HN 0.186 nan 8.310 nan 0.000 0.442 45 E N 0.946 121.140 120.200 -0.009 0.000 2.058 45 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 45 E C 2.114 178.726 176.600 0.021 0.000 0.997 45 E CA 1.171 57.577 56.400 0.010 0.000 0.801 45 E CB -0.780 28.928 29.700 0.014 0.000 0.746 45 E HN 0.533 nan 8.360 nan 0.000 0.450 46 L N 1.842 123.071 121.223 0.009 0.000 2.017 46 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 46 L C 1.591 178.462 176.870 0.001 0.000 1.073 46 L CA 1.955 56.802 54.840 0.013 0.000 0.745 46 L CB -0.530 41.530 42.059 0.002 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.202 120.195 120.400 -0.005 0.000 2.123 47 D HA -0.248 4.392 4.640 -0.001 0.000 0.196 47 D C 2.126 178.423 176.300 -0.004 0.000 0.992 47 D CA 1.711 55.707 54.000 -0.006 0.000 0.833 47 D CB -0.140 40.655 40.800 -0.008 0.000 0.954 47 D HN 0.508 nan 8.370 nan 0.000 0.455 48 K N 0.717 121.117 120.400 -0.000 0.000 2.097 48 K HA -0.023 4.296 4.320 -0.001 0.000 0.205 48 K C 1.963 178.565 176.600 0.002 0.000 1.050 48 K CA 1.359 57.647 56.287 0.002 0.000 0.938 48 K CB -0.058 32.445 32.500 0.005 0.000 0.718 48 K HN 0.016 nan 8.250 nan 0.000 0.442 49 A N 1.147 123.970 122.820 0.004 0.000 1.930 49 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 49 A C 2.007 179.570 177.584 -0.035 0.000 1.175 49 A CA 1.191 53.221 52.037 -0.012 0.000 0.627 49 A CB -0.293 18.699 19.000 -0.013 0.000 0.815 49 A HN 0.340 nan 8.150 nan 0.000 0.443 50 I N -1.560 118.994 120.570 -0.028 0.000 3.035 50 I HA 0.133 4.302 4.170 -0.001 0.000 0.271 50 I C 1.767 177.876 176.117 -0.013 0.000 1.190 50 I CA 1.240 62.526 61.300 -0.024 0.000 1.472 50 I CB -1.407 36.583 38.000 -0.017 0.000 1.116 50 I HN 0.527 nan 8.210 nan 0.000 0.443 51 G N 2.771 111.566 108.800 -0.009 0.000 2.142 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.225 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.225 51 G C 0.360 175.258 174.900 -0.005 0.000 1.015 51 G CA 0.449 45.546 45.100 -0.006 0.000 0.716 51 G HN 0.617 nan 8.290 nan 0.000 0.508 52 R N -1.920 118.577 120.500 -0.005 0.000 2.728 52 R HA 0.436 4.775 4.340 -0.001 0.000 0.274 52 R C -1.176 175.121 176.300 -0.004 0.000 1.030 52 R CA -0.767 55.331 56.100 -0.004 0.000 0.876 52 R CB 0.091 30.390 30.300 -0.003 0.000 1.259 52 R HN 0.059 nan 8.270 nan 0.000 0.468 53 N N 0.665 119.363 118.700 -0.004 0.000 2.402 53 N HA 0.054 4.794 4.740 -0.001 0.000 0.252 53 N C 0.693 176.201 175.510 -0.004 0.000 1.118 53 N CA 0.359 53.406 53.050 -0.005 0.000 0.945 53 N CB 1.312 39.796 38.487 -0.005 0.000 1.147 53 N HN 0.641 nan 8.380 nan 0.000 0.495 54 T N 0.823 115.374 114.554 -0.005 0.000 2.896 54 T HA 0.100 4.449 4.350 -0.001 0.000 0.238 54 T C 0.647 175.345 174.700 -0.003 0.000 1.045 54 T CA 0.381 62.479 62.100 -0.003 0.000 1.248 54 T CB -0.133 68.734 68.868 -0.002 0.000 0.955 54 T HN 0.519 nan 8.240 nan 0.000 0.416 55 N N 0.180 118.876 118.700 -0.007 0.000 3.327 55 N HA -0.033 4.706 4.740 -0.001 0.000 0.247 55 N C 0.734 176.242 175.510 -0.005 0.000 1.142 55 N CA 1.520 54.565 53.050 -0.008 0.000 0.762 55 N CB -1.454 37.031 38.487 -0.004 0.000 1.143 55 N HN 1.264 nan 8.380 nan 0.000 0.553 56 G N -1.631 107.164 108.800 -0.008 0.000 2.189 56 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.267 56 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.267 56 G C 0.195 175.109 174.900 0.025 0.000 0.975 56 G CA 1.280 46.380 45.100 -0.001 0.000 0.644 56 G HN 1.559 nan 8.290 nan 0.000 0.537 57 V N -0.601 119.327 119.914 0.022 0.000 2.680 57 V HA 0.909 5.028 4.120 -0.001 0.000 0.309 57 V C 0.070 176.179 176.094 0.026 0.000 1.052 57 V CA -0.772 61.546 62.300 0.031 0.000 0.908 57 V CB 1.926 33.768 31.823 0.032 0.000 1.001 57 V HN 1.076 nan 8.190 nan 0.000 0.431 58 I N 2.034 122.624 120.570 0.034 0.000 3.002 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.310 58 I C 0.237 176.370 176.117 0.027 0.000 1.087 58 I CA -0.465 60.851 61.300 0.027 0.000 1.017 58 I CB 2.310 40.328 38.000 0.029 0.000 1.226 58 I HN 0.843 nan 8.210 nan 0.000 0.443 59 T N -0.563 114.003 114.554 0.021 0.000 2.881 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.278 59 T C 0.878 175.593 174.700 0.024 0.000 0.982 59 T CA -0.099 62.012 62.100 0.019 0.000 0.989 59 T CB 1.555 70.431 68.868 0.013 0.000 1.058 59 T HN 0.992 nan 8.240 nan 0.000 0.529 60 K N 0.307 120.720 120.400 0.021 0.000 2.097 60 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 60 K C 1.261 177.880 176.600 0.031 0.000 1.050 60 K CA 1.805 58.106 56.287 0.024 0.000 0.938 60 K CB -0.437 32.073 32.500 0.016 0.000 0.718 60 K HN 0.559 nan 8.250 nan 0.000 0.442 61 D N 1.043 121.458 120.400 0.024 0.000 2.144 61 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 61 D C 1.666 177.984 176.300 0.031 0.000 0.984 61 D CA 1.277 55.292 54.000 0.025 0.000 0.834 61 D CB 0.007 40.815 40.800 0.014 0.000 0.955 61 D HN 0.427 nan 8.370 nan 0.000 0.465 62 E N 0.249 120.464 120.200 0.026 0.000 2.072 62 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 62 E C 2.091 178.712 176.600 0.035 0.000 0.985 62 E CA 0.884 57.297 56.400 0.021 0.000 0.801 62 E CB -0.059 29.649 29.700 0.012 0.000 0.750 62 E HN 0.216 nan 8.360 nan 0.000 0.452 63 A N 1.381 124.231 122.820 0.049 0.000 1.933 63 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 63 A C 1.900 179.565 177.584 0.134 0.000 1.175 63 A CA 1.523 53.605 52.037 0.074 0.000 0.628 63 A CB -0.374 18.664 19.000 0.063 0.000 0.814 63 A HN 0.148 nan 8.150 nan 0.000 0.444 64 E N -0.482 119.796 120.200 0.130 0.000 2.106 64 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 64 E C 2.096 178.818 176.600 0.203 0.000 0.984 64 E CA 1.243 57.765 56.400 0.204 0.000 0.806 64 E CB -0.082 29.699 29.700 0.135 0.000 0.750 64 E HN 0.656 nan 8.360 nan 0.000 0.458 65 K N 1.039 121.508 120.400 0.115 0.000 2.057 65 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 65 K C 2.038 178.701 176.600 0.106 0.000 1.050 65 K CA 0.943 57.280 56.287 0.083 0.000 0.935 65 K CB -0.047 32.476 32.500 0.038 0.000 0.715 65 K HN 0.131 nan 8.250 nan 0.000 0.439 66 L N 0.369 121.648 121.223 0.093 0.000 2.093 66 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 66 L C 2.535 179.567 176.870 0.271 0.000 1.085 66 L CA 0.822 55.697 54.840 0.057 0.000 0.755 66 L CB -0.503 41.478 42.059 -0.130 0.000 0.904 66 L HN 0.177 nan 8.230 nan 0.000 0.435 67 F N 1.488 121.537 119.950 0.165 0.000 2.102 67 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 67 F C 2.445 178.441 175.800 0.326 0.000 1.105 67 F CA 1.433 59.603 58.000 0.283 0.000 1.239 67 F CB -0.600 38.553 39.000 0.255 0.000 0.991 67 F HN 0.106 nan 8.300 nan 0.000 0.474 68 N N 0.610 119.458 118.700 0.246 0.000 2.069 68 N HA -0.213 4.527 4.740 -0.001 0.000 0.191 68 N C 1.849 177.439 175.510 0.135 0.000 1.031 68 N CA 1.785 54.928 53.050 0.155 0.000 0.852 68 N CB -0.586 37.951 38.487 0.083 0.000 1.018 68 N HN 0.526 nan 8.380 nan 0.000 0.423 69 Q N 0.291 120.172 119.800 0.134 0.000 2.124 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.137 177.210 176.000 0.122 0.000 0.977 69 Q CA 1.071 56.937 55.803 0.105 0.000 0.850 69 Q CB -0.021 28.767 28.738 0.084 0.000 0.901 69 Q HN 0.349 nan 8.270 nan 0.000 0.429 70 D N 0.054 120.573 120.400 0.199 0.000 2.117 70 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 70 D C 1.980 178.406 176.300 0.209 0.000 0.987 70 D CA 0.907 55.032 54.000 0.209 0.000 0.829 70 D CB -0.132 40.842 40.800 0.291 0.000 0.961 70 D HN 0.052 nan 8.370 nan 0.000 0.460 71 V N 1.155 121.165 119.914 0.160 0.000 2.358 71 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 71 V C 2.157 178.245 176.094 -0.011 0.000 1.047 71 V CA 1.665 63.955 62.300 -0.018 0.000 1.035 71 V CB -0.397 31.130 31.823 -0.494 0.000 0.658 71 V HN 0.081 nan 8.190 nan 0.000 0.452 72 D N 0.530 120.945 120.400 0.025 0.000 2.104 72 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 72 D C 2.144 178.450 176.300 0.011 0.000 0.994 72 D CA 1.809 55.825 54.000 0.026 0.000 0.830 72 D CB -0.154 40.674 40.800 0.047 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.377 123.211 122.820 0.023 0.000 1.933 73 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 73 A C 2.361 179.939 177.584 -0.010 0.000 1.175 73 A CA 2.265 54.305 52.037 0.005 0.000 0.628 73 A CB -0.882 18.123 19.000 0.008 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.444 74 A N -0.615 122.212 122.820 0.011 0.000 1.930 74 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 74 A C 2.217 179.777 177.584 -0.041 0.000 1.175 74 A CA 1.648 53.692 52.037 0.010 0.000 0.627 74 A CB -0.834 18.230 19.000 0.107 0.000 0.815 74 A HN 0.349 nan 8.150 nan 0.000 0.443 75 V N 0.100 119.980 119.914 -0.057 0.000 2.295 75 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 75 V C 2.628 178.628 176.094 -0.157 0.000 1.049 75 V CA 2.280 64.501 62.300 -0.131 0.000 1.024 75 V CB -0.816 30.951 31.823 -0.094 0.000 0.648 75 V HN 0.534 nan 8.190 nan 0.000 0.447 76 R N 0.103 120.550 120.500 -0.088 0.000 2.105 76 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 76 R C 2.443 178.695 176.300 -0.079 0.000 1.135 76 R CA 1.467 57.521 56.100 -0.075 0.000 0.967 76 R CB -0.822 29.453 30.300 -0.041 0.000 0.861 76 R HN 0.607 nan 8.270 nan 0.000 0.442 77 G N 1.045 109.802 108.800 -0.072 0.000 2.418 77 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 77 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 77 G C 1.440 176.292 174.900 -0.081 0.000 1.158 77 G CA 0.534 45.597 45.100 -0.062 0.000 0.771 77 G HN 0.159 nan 8.290 nan 0.000 0.545 78 I N 0.472 120.967 120.570 -0.125 0.000 2.179 78 I HA -0.115 4.054 4.170 -0.001 0.000 0.242 78 I C 2.575 178.595 176.117 -0.162 0.000 1.088 78 I CA 0.749 61.955 61.300 -0.157 0.000 1.357 78 I CB -0.179 37.642 38.000 -0.298 0.000 1.051 78 I HN 0.106 nan 8.210 nan 0.000 0.409 79 L N -0.019 121.081 121.223 -0.205 0.000 2.353 79 L HA -0.154 4.185 4.340 -0.001 0.000 0.220 79 L C 2.409 179.235 176.870 -0.073 0.000 1.133 79 L CA 1.051 55.804 54.840 -0.145 0.000 0.798 79 L CB -0.542 41.429 42.059 -0.146 0.000 0.922 79 L HN 0.198 nan 8.230 nan 0.000 0.445 80 R N -0.716 119.745 120.500 -0.064 0.000 2.265 80 R HA 0.081 4.420 4.340 -0.001 0.000 0.194 80 R C 0.663 176.945 176.300 -0.029 0.000 0.931 80 R CA -0.115 55.962 56.100 -0.039 0.000 1.032 80 R CB 0.119 30.398 30.300 -0.035 0.000 0.980 80 R HN 0.242 nan 8.270 nan 0.000 0.497 81 N N 0.698 119.378 118.700 -0.033 0.000 2.434 81 N HA 0.086 4.825 4.740 -0.001 0.000 0.272 81 N C 0.430 175.935 175.510 -0.007 0.000 1.040 81 N CA 0.128 53.167 53.050 -0.018 0.000 0.956 81 N CB 1.814 40.290 38.487 -0.018 0.000 1.108 81 N HN 0.005 nan 8.380 nan 0.000 0.481 82 A N 4.266 127.085 122.820 -0.002 0.000 2.019 82 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 82 A C 1.956 179.546 177.584 0.011 0.000 1.164 82 A CA 1.571 53.610 52.037 0.004 0.000 0.644 82 A CB -0.229 18.773 19.000 0.004 0.000 0.805 82 A HN 0.843 nan 8.150 nan 0.000 0.449 83 K N -0.467 119.940 120.400 0.011 0.000 2.262 83 K HA 0.172 4.492 4.320 -0.001 0.000 0.200 83 K C 1.507 178.123 176.600 0.026 0.000 1.049 83 K CA 0.727 57.025 56.287 0.017 0.000 0.979 83 K CB -0.229 32.282 32.500 0.018 0.000 0.773 83 K HN 0.411 nan 8.250 nan 0.000 0.474 84 L N 0.850 122.087 121.223 0.023 0.000 2.168 84 L HA 0.079 4.418 4.340 -0.001 0.000 0.203 84 L C 2.627 179.537 176.870 0.066 0.000 1.078 84 L CA 0.774 55.636 54.840 0.037 0.000 0.780 84 L CB -0.401 41.668 42.059 0.016 0.000 0.939 84 L HN 0.164 nan 8.230 nan 0.000 0.451 85 K N 0.853 121.276 120.400 0.038 0.000 2.044 85 K HA -0.179 4.140 4.320 -0.001 0.000 0.210 85 K C -0.614 176.053 176.600 0.112 0.000 1.049 85 K CA 1.830 58.152 56.287 0.058 0.000 0.927 85 K CB -0.832 31.680 32.500 0.019 0.000 0.713 85 K HN 0.156 nan 8.250 nan 0.000 0.443 86 P HA -0.120 nan 4.420 nan 0.000 0.217 86 P C 1.371 178.722 177.300 0.085 0.000 1.150 86 P CA 1.022 64.165 63.100 0.071 0.000 0.832 86 P CB -0.007 31.717 31.700 0.041 0.000 0.787 87 V N -1.089 118.881 119.914 0.093 0.000 2.270 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.484 178.662 176.094 0.141 0.000 1.043 87 V CA 1.684 64.041 62.300 0.095 0.000 1.014 87 V CB -1.649 30.220 31.823 0.077 0.000 0.645 87 V HN -0.016 nan 8.190 nan 0.000 0.447 88 Y N 1.595 121.923 120.300 0.047 0.000 2.128 88 Y HA -0.292 4.257 4.550 -0.003 0.000 0.284 88 Y C 2.378 178.308 175.900 0.050 0.000 1.154 88 Y CA 2.192 60.324 58.100 0.054 0.000 1.149 88 Y CB -0.297 38.186 38.460 0.038 0.000 0.976 88 Y HN 0.298 nan 8.280 nan 0.000 0.505 89 D N -0.807 119.724 120.400 0.218 0.000 2.178 89 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 89 D C 2.355 178.678 176.300 0.039 0.000 0.980 89 D CA 1.571 55.641 54.000 0.115 0.000 0.842 89 D CB -0.431 40.439 40.800 0.116 0.000 0.948 89 D HN 0.491 nan 8.370 nan 0.000 0.472 90 S N -0.662 115.066 115.700 0.046 0.000 2.522 90 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 90 S C 0.969 175.598 174.600 0.048 0.000 0.986 90 S CA -0.089 58.135 58.200 0.041 0.000 0.929 90 S CB -0.157 63.070 63.200 0.045 0.000 0.769 90 S HN 0.089 nan 8.310 nan 0.000 0.529 91 L N 2.888 124.115 121.223 0.007 0.000 2.399 91 L HA 0.396 4.735 4.340 -0.001 0.000 0.265 91 L C 0.518 177.345 176.870 -0.072 0.000 1.089 91 L CA -0.968 53.876 54.840 0.007 0.000 0.802 91 L CB 0.563 42.604 42.059 -0.030 0.000 1.180 91 L HN 0.349 nan 8.230 nan 0.000 0.454 92 D N 1.087 121.451 120.400 -0.060 0.000 2.377 92 D HA 0.099 4.738 4.640 -0.001 0.000 0.245 92 D C 0.762 176.968 176.300 -0.156 0.000 1.196 92 D CA -0.155 53.788 54.000 -0.095 0.000 0.962 92 D CB 1.513 42.252 40.800 -0.102 0.000 1.127 92 D HN 0.575 nan 8.370 nan 0.000 0.471 93 A N 0.974 123.717 122.820 -0.127 0.000 1.940 93 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 93 A C 2.341 179.827 177.584 -0.163 0.000 1.176 93 A CA 1.597 53.566 52.037 -0.113 0.000 0.631 93 A CB -0.867 18.115 19.000 -0.029 0.000 0.814 93 A HN 0.453 nan 8.150 nan 0.000 0.446 94 V N -0.127 119.618 119.914 -0.281 0.000 2.307 94 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 94 V C 2.584 178.359 176.094 -0.532 0.000 1.045 94 V CA 2.142 64.096 62.300 -0.577 0.000 1.024 94 V CB -0.822 30.504 31.823 -0.829 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.219 120.044 120.500 -0.395 0.000 2.120 95 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 95 R C 2.510 178.699 176.300 -0.185 0.000 1.123 95 R CA 1.281 57.208 56.100 -0.289 0.000 0.975 95 R CB -0.367 29.831 30.300 -0.169 0.000 0.866 95 R HN 0.479 nan 8.270 nan 0.000 0.446 96 R N 0.350 120.724 120.500 -0.211 0.000 2.091 96 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 96 R C 2.333 178.605 176.300 -0.047 0.000 1.136 96 R CA 1.540 57.502 56.100 -0.229 0.000 0.959 96 R CB -0.381 29.632 30.300 -0.478 0.000 0.856 96 R HN 0.223 nan 8.270 nan 0.000 0.437 97 A N 1.024 123.785 122.820 -0.098 0.000 1.933 97 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 97 A C 2.348 179.856 177.584 -0.128 0.000 1.175 97 A CA 1.633 53.645 52.037 -0.041 0.000 0.628 97 A CB -0.584 18.469 19.000 0.088 0.000 0.814 97 A HN 0.411 nan 8.150 nan 0.000 0.444 98 A N -0.616 122.005 122.820 -0.332 0.000 1.933 98 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 98 A C 2.119 179.519 177.584 -0.306 0.000 1.175 98 A CA 1.716 53.420 52.037 -0.556 0.000 0.628 98 A CB -0.540 17.598 19.000 -1.436 0.000 0.814 98 A HN 0.635 nan 8.150 nan 0.000 0.444 99 L N -0.093 121.106 121.223 -0.040 0.000 2.056 99 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 99 L C 2.188 179.133 176.870 0.125 0.000 1.078 99 L CA 1.542 56.519 54.840 0.229 0.000 0.749 99 L CB -0.392 41.879 42.059 0.352 0.000 0.901 99 L HN 0.428 nan 8.230 nan 0.000 0.433 100 I N -0.239 120.400 120.570 0.115 0.000 2.286 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 100 I C 2.370 178.532 176.117 0.075 0.000 1.115 100 I CA 1.303 62.657 61.300 0.089 0.000 1.392 100 I CB -0.636 37.403 38.000 0.064 0.000 1.065 100 I HN 0.448 nan 8.210 nan 0.000 0.418 101 N N 1.539 120.255 118.700 0.027 0.000 2.036 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.195 101 N C 1.955 177.534 175.510 0.115 0.000 1.037 101 N CA 1.922 54.999 53.050 0.046 0.000 0.855 101 N CB -0.146 38.357 38.487 0.027 0.000 1.033 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.043 119.582 119.600 0.041 0.000 2.108 102 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 102 M C 2.243 178.517 176.300 -0.043 0.000 1.066 102 M CA 1.119 56.371 55.300 -0.081 0.000 1.107 102 M CB -0.205 32.221 32.600 -0.291 0.000 1.356 102 M HN -0.047 nan 8.290 nan 0.000 0.406 103 V N -0.184 119.739 119.914 0.016 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.097 178.240 176.094 0.083 0.000 1.051 103 V CA 1.888 64.203 62.300 0.024 0.000 1.036 103 V CB -0.766 31.069 31.823 0.020 0.000 0.654 103 V HN 0.393 nan 8.190 nan 0.000 0.451 104 F N 0.384 120.332 119.950 -0.004 0.000 2.186 104 F HA -0.203 4.323 4.527 -0.002 0.000 0.299 104 F C 2.571 178.398 175.800 0.046 0.000 1.090 104 F CA 2.224 60.242 58.000 0.030 0.000 1.307 104 F CB -0.054 38.981 39.000 0.058 0.000 1.019 104 F HN 0.108 nan 8.300 nan 0.000 0.489 105 Q N 0.168 120.167 119.800 0.332 0.000 2.096 105 Q HA -0.155 4.184 4.340 -0.001 0.000 0.197 105 Q C 1.889 177.953 176.000 0.107 0.000 0.964 105 Q CA 1.791 57.743 55.803 0.249 0.000 0.838 105 Q CB -0.024 28.883 28.738 0.281 0.000 0.906 105 Q HN 0.625 nan 8.270 nan 0.000 0.444 106 M N -2.427 117.196 119.600 0.038 0.000 2.347 106 M HA 0.405 4.884 4.480 -0.001 0.000 0.302 106 M C 0.306 176.602 176.300 -0.006 0.000 1.051 106 M CA 0.424 55.733 55.300 0.016 0.000 0.988 106 M CB 1.436 34.028 32.600 -0.014 0.000 1.475 106 M HN 0.098 nan 8.290 nan 0.000 0.530 107 G N 2.270 111.055 108.800 -0.026 0.000 2.733 107 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.686 107 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.686 107 G C -0.002 174.882 174.900 -0.027 0.000 1.373 107 G CA 0.131 45.210 45.100 -0.035 0.000 0.838 107 G HN 0.684 nan 8.290 nan 0.000 0.588 108 E N -0.499 119.685 120.200 -0.027 0.000 2.118 108 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 108 E C 2.305 178.902 176.600 -0.004 0.000 0.992 108 E CA 2.172 58.560 56.400 -0.021 0.000 0.804 108 E CB -0.301 29.384 29.700 -0.026 0.000 0.741 108 E HN 0.619 nan 8.360 nan 0.000 0.458 109 T N 0.121 114.676 114.554 0.001 0.000 2.777 109 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 109 T C 1.748 176.475 174.700 0.045 0.000 1.040 109 T CA 1.129 63.239 62.100 0.017 0.000 1.141 109 T CB -0.641 68.234 68.868 0.011 0.000 0.868 109 T HN 0.426 nan 8.240 nan 0.000 0.444 110 G N 1.532 110.361 108.800 0.049 0.000 2.480 110 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 110 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 110 G C 1.709 176.709 174.900 0.166 0.000 1.200 110 G CA 1.101 46.262 45.100 0.103 0.000 0.782 110 G HN 0.424 nan 8.290 nan 0.000 0.554 111 V N 1.832 121.763 119.914 0.028 0.000 2.287 111 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 111 V C 3.339 179.475 176.094 0.070 0.000 1.053 111 V CA 2.016 64.273 62.300 -0.071 0.000 1.027 111 V CB -1.070 30.647 31.823 -0.177 0.000 0.646 111 V HN 0.488 nan 8.190 nan 0.000 0.447 112 A N 0.603 123.458 122.820 0.057 0.000 2.131 112 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 112 A C 2.241 179.886 177.584 0.101 0.000 1.158 112 A CA 1.635 53.709 52.037 0.061 0.000 0.665 112 A CB -0.935 18.085 19.000 0.033 0.000 0.795 112 A HN 0.584 nan 8.150 nan 0.000 0.460 113 G N -2.082 106.812 108.800 0.158 0.000 2.744 113 G HA2 0.132 4.091 3.960 -0.001 0.000 0.211 113 G HA3 0.132 4.091 3.960 -0.001 0.000 0.211 113 G C 0.322 175.305 174.900 0.138 0.000 1.143 113 G CA 0.055 45.231 45.100 0.127 0.000 0.788 113 G HN 0.376 nan 8.290 nan 0.000 0.534 114 F N 1.559 121.491 119.950 -0.031 0.000 2.894 114 F HA 0.306 4.831 4.527 -0.003 0.000 0.310 114 F C 1.912 177.692 175.800 -0.033 0.000 1.204 114 F CA -0.740 57.242 58.000 -0.030 0.000 1.290 114 F CB -0.183 38.788 39.000 -0.050 0.000 1.317 114 F HN -0.103 nan 8.300 nan 0.000 0.545 115 T N 0.203 114.823 114.554 0.110 0.000 2.620 115 T HA -0.275 4.074 4.350 -0.001 0.000 0.267 115 T C 2.108 176.831 174.700 0.038 0.000 1.044 115 T CA 2.112 64.245 62.100 0.054 0.000 1.161 115 T CB -0.067 68.814 68.868 0.021 0.000 0.862 115 T HN 0.345 nan 8.240 nan 0.000 0.438 116 N N 0.725 119.443 118.700 0.029 0.000 2.084 116 N HA -0.038 4.701 4.740 -0.001 0.000 0.190 116 N C 2.233 177.755 175.510 0.020 0.000 1.030 116 N CA 1.255 54.313 53.050 0.014 0.000 0.849 116 N CB -0.601 37.886 38.487 0.000 0.000 1.012 116 N HN 0.316 nan 8.380 nan 0.000 0.423 117 S N 1.445 117.184 115.700 0.065 0.000 2.368 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.225 117 S C 2.179 176.763 174.600 -0.027 0.000 1.030 117 S CA 0.596 58.823 58.200 0.045 0.000 0.999 117 S CB -0.320 62.957 63.200 0.127 0.000 0.844 117 S HN 0.240 nan 8.310 nan 0.000 0.459 118 L N 1.343 122.564 121.223 -0.004 0.000 2.012 118 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 118 L C 2.820 179.669 176.870 -0.034 0.000 1.073 118 L CA 1.641 56.462 54.840 -0.031 0.000 0.748 118 L CB -0.538 41.526 42.059 0.008 0.000 0.891 118 L HN 0.338 nan 8.230 nan 0.000 0.431 119 R N 0.410 120.896 120.500 -0.024 0.000 2.092 119 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 119 R C 2.189 178.447 176.300 -0.070 0.000 1.119 119 R CA 1.375 57.452 56.100 -0.038 0.000 0.970 119 R CB -0.177 30.106 30.300 -0.029 0.000 0.864 119 R HN 0.300 nan 8.270 nan 0.000 0.440 120 M N 0.557 120.113 119.600 -0.073 0.000 2.254 120 M HA -0.080 4.399 4.480 -0.001 0.000 0.265 120 M C 2.105 178.308 176.300 -0.162 0.000 1.066 120 M CA 1.303 56.537 55.300 -0.109 0.000 1.123 120 M CB -0.002 32.552 32.600 -0.076 0.000 1.388 120 M HN 0.184 nan 8.290 nan 0.000 0.425 121 L N -0.534 120.618 121.223 -0.119 0.000 2.093 121 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 121 L C 2.571 179.371 176.870 -0.116 0.000 1.085 121 L CA 1.257 56.050 54.840 -0.078 0.000 0.755 121 L CB -0.600 41.414 42.059 -0.075 0.000 0.904 121 L HN 0.381 nan 8.230 nan 0.000 0.435 122 Q N -0.028 119.719 119.800 -0.089 0.000 2.170 122 Q HA -0.240 4.099 4.340 -0.001 0.000 0.203 122 Q C 1.931 177.844 176.000 -0.145 0.000 0.976 122 Q CA 1.382 57.141 55.803 -0.073 0.000 0.858 122 Q CB 0.134 28.848 28.738 -0.039 0.000 0.907 122 Q HN 0.520 nan 8.270 nan 0.000 0.433 123 Q N -0.208 119.472 119.800 -0.200 0.000 2.444 123 Q HA 0.018 4.357 4.340 -0.001 0.000 0.206 123 Q C -0.520 175.239 176.000 -0.401 0.000 0.948 123 Q CA 0.175 55.840 55.803 -0.229 0.000 0.946 123 Q CB 0.454 29.080 28.738 -0.186 0.000 1.027 123 Q HN 0.164 nan 8.270 nan 0.000 0.513 124 K N 0.516 120.500 120.400 -0.692 0.000 3.117 124 K HA -0.184 4.136 4.320 -0.001 0.000 0.269 124 K C -0.835 174.939 176.600 -1.377 0.000 1.098 124 K CA 0.457 55.858 56.287 -1.477 0.000 0.785 124 K CB -1.112 30.857 32.500 -0.885 0.000 1.242 124 K HN 0.236 nan 8.250 nan 0.000 0.491 125 R N 0.267 120.285 120.500 -0.803 0.000 3.436 125 R HA 0.078 4.417 4.340 -0.001 0.000 0.247 125 R C 0.691 176.860 176.300 -0.220 0.000 1.434 125 R CA -0.225 55.625 56.100 -0.417 0.000 1.543 125 R CB -0.228 29.937 30.300 -0.225 0.000 1.289 125 R HN 0.303 nan 8.270 nan 0.000 0.664 126 W N 0.904 122.200 121.300 -0.007 0.000 2.317 126 W HA -0.224 4.436 4.660 -0.000 0.000 0.318 126 W C 1.193 177.720 176.519 0.014 0.000 1.227 126 W CA 0.735 58.084 57.345 0.007 0.000 1.269 126 W CB -0.135 29.338 29.460 0.023 0.000 1.155 126 W HN 0.331 nan 8.180 nan 0.000 0.484 127 D N 0.112 120.639 120.400 0.212 0.000 2.117 127 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 127 D C 1.821 178.168 176.300 0.079 0.000 0.987 127 D CA 1.643 55.720 54.000 0.128 0.000 0.829 127 D CB -0.548 40.306 40.800 0.090 0.000 0.961 127 D HN 0.287 nan 8.370 nan 0.000 0.460 128 E N 0.587 120.812 120.200 0.042 0.000 2.051 128 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 128 E C 2.160 178.777 176.600 0.029 0.000 0.991 128 E CA 1.029 57.438 56.400 0.016 0.000 0.799 128 E CB -0.156 29.533 29.700 -0.018 0.000 0.748 128 E HN 0.236 nan 8.360 nan 0.000 0.449 129 A N 1.673 124.516 122.820 0.039 0.000 1.908 129 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 129 A C 2.427 180.060 177.584 0.082 0.000 1.181 129 A CA 1.781 53.843 52.037 0.042 0.000 0.627 129 A CB -0.694 18.325 19.000 0.032 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.445 130 A N -0.747 122.145 122.820 0.119 0.000 1.933 130 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 130 A C 2.229 179.855 177.584 0.070 0.000 1.175 130 A CA 1.805 53.922 52.037 0.133 0.000 0.628 130 A CB -0.780 18.306 19.000 0.142 0.000 0.814 130 A HN 0.380 nan 8.150 nan 0.000 0.444 131 V N 0.798 120.736 119.914 0.041 0.000 2.323 131 V HA -0.225 3.894 4.120 -0.001 0.000 0.244 131 V C 2.479 178.571 176.094 -0.004 0.000 1.041 131 V CA 1.990 64.287 62.300 -0.004 0.000 1.025 131 V CB -0.851 30.970 31.823 -0.004 0.000 0.656 131 V HN 0.742 nan 8.190 nan 0.000 0.451 132 N N 0.278 118.995 118.700 0.029 0.000 2.120 132 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 132 N C 1.920 177.494 175.510 0.107 0.000 1.024 132 N CA 1.484 54.561 53.050 0.044 0.000 0.852 132 N CB -0.076 38.438 38.487 0.046 0.000 1.003 132 N HN 0.409 nan 8.380 nan 0.000 0.424 133 L N 0.898 122.226 121.223 0.175 0.000 2.083 133 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 133 L C 2.578 179.644 176.870 0.327 0.000 1.083 133 L CA 1.136 56.198 54.840 0.370 0.000 0.752 133 L CB -0.426 41.890 42.059 0.428 0.000 0.899 133 L HN 0.183 nan 8.230 nan 0.000 0.433 134 A N -0.178 122.653 122.820 0.018 0.000 2.070 134 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 134 A C 1.408 178.817 177.584 -0.292 0.000 1.159 134 A CA 1.064 52.841 52.037 -0.433 0.000 0.656 134 A CB -0.346 18.253 19.000 -0.668 0.000 0.800 134 A HN 0.283 nan 8.150 nan 0.000 0.453 135 K N 1.527 121.886 120.400 -0.068 0.000 2.502 135 K HA 0.254 4.573 4.320 -0.001 0.000 0.244 135 K C -0.475 176.152 176.600 0.044 0.000 1.249 135 K CA 0.334 56.609 56.287 -0.020 0.000 1.193 135 K CB -0.078 32.408 32.500 -0.024 0.000 1.674 135 K HN 0.507 nan 8.250 nan 0.000 0.302 136 S N -1.457 114.324 115.700 0.135 0.000 2.565 136 S HA 0.288 4.758 4.470 -0.001 0.000 0.269 136 S C 0.527 175.279 174.600 0.252 0.000 1.153 136 S CA -1.206 57.101 58.200 0.179 0.000 0.835 136 S CB 1.737 65.153 63.200 0.359 0.000 1.122 136 S HN 0.444 nan 8.310 nan 0.000 0.462 137 R N -0.147 120.478 120.500 0.207 0.000 2.091 137 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 137 R C 1.892 178.379 176.300 0.312 0.000 1.136 137 R CA 2.106 58.331 56.100 0.208 0.000 0.959 137 R CB -0.544 29.850 30.300 0.156 0.000 0.856 137 R HN 0.785 nan 8.270 nan 0.000 0.437 138 W N 0.673 122.100 121.300 0.213 0.000 2.318 138 W HA -0.310 4.350 4.660 -0.000 0.000 0.313 138 W C 1.853 178.511 176.519 0.231 0.000 1.221 138 W CA 1.907 59.397 57.345 0.241 0.000 1.266 138 W CB -0.945 28.737 29.460 0.370 0.000 1.150 138 W HN 0.215 nan 8.180 nan 0.000 0.496 139 Y N 1.592 121.910 120.300 0.030 0.000 2.242 139 Y HA -0.185 4.364 4.550 -0.001 0.000 0.291 139 Y C 2.141 177.957 175.900 -0.140 0.000 1.137 139 Y CA 2.622 60.554 58.100 -0.280 0.000 1.181 139 Y CB -0.969 37.437 38.460 -0.090 0.000 0.989 139 Y HN 0.027 nan 8.280 nan 0.000 0.527 140 N N -0.628 118.161 118.700 0.148 0.000 2.244 140 N HA -0.174 4.565 4.740 -0.001 0.000 0.183 140 N C 1.665 177.147 175.510 -0.047 0.000 1.016 140 N CA 1.352 54.427 53.050 0.042 0.000 0.866 140 N CB -0.071 38.485 38.487 0.115 0.000 0.980 140 N HN 0.332 nan 8.380 nan 0.000 0.430 141 Q N -0.456 119.338 119.800 -0.010 0.000 2.123 141 Q HA 0.045 4.384 4.340 -0.001 0.000 0.196 141 Q C 0.615 176.572 176.000 -0.072 0.000 0.958 141 Q CA 1.156 56.950 55.803 -0.014 0.000 0.841 141 Q CB -0.191 28.580 28.738 0.056 0.000 0.915 141 Q HN 0.446 nan 8.270 nan 0.000 0.455 142 T N -1.732 112.743 114.554 -0.131 0.000 3.401 142 T HA 0.312 4.662 4.350 -0.001 0.000 0.341 142 T C -2.313 172.167 174.700 -0.367 0.000 1.674 142 T CA -1.674 60.320 62.100 -0.177 0.000 1.600 142 T CB 1.317 70.146 68.868 -0.064 0.000 0.974 142 T HN -0.098 nan 8.240 nan 0.000 0.672 143 P HA -0.056 nan 4.420 nan 0.000 0.217 143 P C 1.237 178.262 177.300 -0.458 0.000 1.150 143 P CA 0.984 63.678 63.100 -0.676 0.000 0.832 143 P CB 0.220 31.520 31.700 -0.668 0.000 0.787 144 N N -0.353 118.176 118.700 -0.285 0.000 2.188 144 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 144 N C 1.982 177.382 175.510 -0.182 0.000 1.018 144 N CA 0.832 53.760 53.050 -0.203 0.000 0.858 144 N CB -0.682 37.718 38.487 -0.146 0.000 0.989 144 N HN 0.141 nan 8.380 nan 0.000 0.426 145 R N 0.678 121.080 120.500 -0.163 0.000 2.062 145 R HA 0.050 4.390 4.340 -0.001 0.000 0.229 145 R C 1.900 178.129 176.300 -0.119 0.000 1.128 145 R CA 1.229 57.280 56.100 -0.082 0.000 0.960 145 R CB -0.211 30.100 30.300 0.018 0.000 0.855 145 R HN 0.158 nan 8.270 nan 0.000 0.432 146 A N 1.395 123.992 122.820 -0.373 0.000 1.933 146 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 146 A C 1.957 179.396 177.584 -0.242 0.000 1.175 146 A CA 1.479 53.108 52.037 -0.680 0.000 0.628 146 A CB -0.263 17.865 19.000 -1.452 0.000 0.814 146 A HN 0.335 nan 8.150 nan 0.000 0.444 147 K N -0.614 119.688 120.400 -0.164 0.000 2.097 147 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 147 K C 2.269 178.857 176.600 -0.019 0.000 1.050 147 K CA 1.218 57.495 56.287 -0.017 0.000 0.938 147 K CB -0.172 32.306 32.500 -0.037 0.000 0.718 147 K HN 0.394 nan 8.250 nan 0.000 0.442 148 R N 0.579 121.030 120.500 -0.082 0.000 2.073 148 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 148 R C 2.333 178.672 176.300 0.064 0.000 1.134 148 R CA 1.315 57.334 56.100 -0.135 0.000 0.952 148 R CB -0.459 29.598 30.300 -0.405 0.000 0.850 148 R HN 0.013 nan 8.270 nan 0.000 0.433 149 V N 1.339 121.345 119.914 0.155 0.000 2.358 149 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 149 V C 2.265 178.449 176.094 0.149 0.000 1.047 149 V CA 1.682 64.090 62.300 0.179 0.000 1.035 149 V CB -0.389 31.652 31.823 0.364 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N 0.101 120.838 120.570 0.279 0.000 2.226 150 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 150 I C 2.533 178.779 176.117 0.215 0.000 1.100 150 I CA 1.803 63.313 61.300 0.350 0.000 1.374 150 I CB -0.621 37.552 38.000 0.289 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.095 114.526 114.554 0.113 0.000 2.788 151 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 151 T C 1.889 176.591 174.700 0.003 0.000 1.044 151 T CA 1.937 64.070 62.100 0.055 0.000 1.139 151 T CB -0.332 68.549 68.868 0.022 0.000 0.867 151 T HN 0.384 nan 8.240 nan 0.000 0.454 152 T N 1.446 115.985 114.554 -0.025 0.000 2.777 152 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 152 T C 1.603 176.166 174.700 -0.227 0.000 1.040 152 T CA 0.997 62.994 62.100 -0.171 0.000 1.141 152 T CB -0.518 68.221 68.868 -0.214 0.000 0.868 152 T HN 0.395 nan 8.240 nan 0.000 0.444 153 F N 1.180 121.068 119.950 -0.103 0.000 2.186 153 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 153 F C 2.791 178.452 175.800 -0.232 0.000 1.090 153 F CA 0.688 58.594 58.000 -0.156 0.000 1.307 153 F CB -0.110 38.908 39.000 0.029 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N -0.251 120.314 120.500 0.108 0.000 2.073 154 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 154 R C 2.233 178.456 176.300 -0.129 0.000 1.134 154 R CA 2.079 58.213 56.100 0.057 0.000 0.952 154 R CB -0.835 29.523 30.300 0.098 0.000 0.850 154 R HN 0.343 nan 8.270 nan 0.000 0.433 155 T N -4.108 110.348 114.554 -0.164 0.000 3.037 155 T HA 0.160 4.509 4.350 -0.001 0.000 0.252 155 T C 1.412 175.921 174.700 -0.318 0.000 1.073 155 T CA 0.571 62.551 62.100 -0.199 0.000 1.091 155 T CB 0.675 69.474 68.868 -0.115 0.000 0.935 155 T HN 0.392 nan 8.240 nan 0.000 0.488 156 G N 1.823 110.375 108.800 -0.413 0.000 2.160 156 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.251 156 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.251 156 G C 0.239 174.893 174.900 -0.410 0.000 1.008 156 G CA 0.820 45.645 45.100 -0.458 0.000 0.724 156 G HN 1.237 nan 8.290 nan 0.000 0.514 157 T N -4.800 109.539 114.554 -0.359 0.000 2.888 157 T HA 0.601 4.950 4.350 -0.001 0.000 0.288 157 T C 0.399 174.903 174.700 -0.327 0.000 1.063 157 T CA -0.462 61.454 62.100 -0.306 0.000 1.010 157 T CB 1.370 70.171 68.868 -0.111 0.000 1.214 157 T HN 0.274 nan 8.240 nan 0.000 0.533 158 W N 0.069 121.369 121.300 -0.001 0.000 3.330 158 W HA 0.254 4.913 4.660 -0.001 0.000 0.348 158 W C 0.933 177.512 176.519 0.099 0.000 1.205 158 W CA -0.543 56.835 57.345 0.055 0.000 1.841 158 W CB 0.105 29.577 29.460 0.020 0.000 1.084 158 W HN 0.713 nan 8.180 nan 0.000 0.665 159 D N 0.915 121.436 120.400 0.201 0.000 2.203 159 D HA -0.234 4.405 4.640 -0.001 0.000 0.199 159 D C 2.172 178.544 176.300 0.119 0.000 0.997 159 D CA 1.775 55.857 54.000 0.136 0.000 0.863 159 D CB -0.487 40.349 40.800 0.060 0.000 0.928 159 D HN 0.212 nan 8.370 nan 0.000 0.458 160 A N -0.734 122.160 122.820 0.123 0.000 2.119 160 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 160 A C 1.315 178.796 177.584 -0.171 0.000 1.153 160 A CA 0.640 52.652 52.037 -0.042 0.000 0.692 160 A CB -0.430 18.495 19.000 -0.125 0.000 0.799 160 A HN 0.255 nan 8.150 nan 0.000 0.458 161 Y N -0.294 120.070 120.300 0.107 0.000 2.449 161 Y HA 0.255 4.804 4.550 -0.002 0.000 0.254 161 Y C 0.994 176.922 175.900 0.047 0.000 1.140 161 Y CA 0.047 58.197 58.100 0.085 0.000 1.272 161 Y CB 0.288 38.823 38.460 0.124 0.000 1.114 161 Y HN 0.126 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.500 120.400 0.166 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.561 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543