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 1qt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKE TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.761 176.300 -0.898 0.000 1.140 1 M CA 0.000 54.758 55.300 -0.904 0.000 0.988 1 M CB 0.000 31.656 32.600 -1.574 0.000 1.302 2 N N 2.225 120.500 118.700 -0.708 0.000 3.039 2 N HA 0.503 5.242 4.740 -0.001 0.000 0.257 2 N C -0.085 175.265 175.510 -0.267 0.000 1.497 2 N CA -0.790 52.064 53.050 -0.328 0.000 0.861 2 N CB 0.313 38.763 38.487 -0.062 0.000 1.479 2 N HN 0.574 nan 8.380 nan 0.000 0.547 3 I N -0.380 120.148 120.570 -0.071 0.000 2.264 3 I HA -0.030 4.139 4.170 -0.001 0.000 0.248 3 I C 1.089 177.053 176.117 -0.254 0.000 1.111 3 I CA 1.422 62.626 61.300 -0.160 0.000 1.382 3 I CB -0.556 37.310 38.000 -0.223 0.000 1.060 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 0.806 120.666 119.950 -0.150 0.000 2.146 4 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 4 F C 2.502 178.330 175.800 0.047 0.000 1.096 4 F CA 1.676 59.624 58.000 -0.087 0.000 1.275 4 F CB -0.614 38.320 39.000 -0.110 0.000 1.008 4 F HN 0.099 nan 8.300 nan 0.000 0.480 5 E N -0.164 120.096 120.200 0.101 0.000 2.106 5 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 5 E C 2.210 178.754 176.600 -0.093 0.000 0.984 5 E CA 1.149 57.542 56.400 -0.012 0.000 0.806 5 E CB -0.251 29.359 29.700 -0.150 0.000 0.750 5 E HN 0.409 nan 8.360 nan 0.000 0.458 6 M N 0.713 120.175 119.600 -0.230 0.000 2.067 6 M HA -0.193 4.286 4.480 -0.001 0.000 0.260 6 M C 2.110 178.333 176.300 -0.129 0.000 1.069 6 M CA 1.550 56.639 55.300 -0.352 0.000 1.117 6 M CB -0.018 32.331 32.600 -0.419 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.238 120.936 121.223 -0.082 0.000 2.141 7 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 7 L C 2.602 179.449 176.870 -0.038 0.000 1.094 7 L CA 0.972 55.773 54.840 -0.065 0.000 0.763 7 L CB -0.545 41.408 42.059 -0.176 0.000 0.908 7 L HN 0.339 nan 8.230 nan 0.000 0.437 8 R N 0.773 121.287 120.500 0.024 0.000 2.120 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 8 R C 1.981 178.263 176.300 -0.029 0.000 1.123 8 R CA 1.535 57.591 56.100 -0.073 0.000 0.975 8 R CB -0.445 29.863 30.300 0.015 0.000 0.866 8 R HN 0.271 nan 8.270 nan 0.000 0.446 9 I N 0.439 121.029 120.570 0.032 0.000 2.202 9 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 9 I C 1.497 177.670 176.117 0.094 0.000 1.091 9 I CA 1.578 62.928 61.300 0.084 0.000 1.368 9 I CB -0.296 37.814 38.000 0.184 0.000 1.058 9 I HN 0.181 nan 8.210 nan 0.000 0.410 10 D N 0.412 120.891 120.400 0.133 0.000 2.178 10 D HA -0.137 4.502 4.640 -0.001 0.000 0.202 10 D C 2.070 178.422 176.300 0.086 0.000 0.974 10 D CA 1.075 55.154 54.000 0.131 0.000 0.841 10 D CB -0.070 40.840 40.800 0.183 0.000 0.953 10 D HN 0.368 nan 8.370 nan 0.000 0.478 11 E N 0.040 120.268 120.200 0.047 0.000 2.307 11 E HA 0.199 4.549 4.350 -0.001 0.000 0.195 11 E C 1.446 178.054 176.600 0.013 0.000 0.975 11 E CA 0.538 56.976 56.400 0.063 0.000 0.878 11 E CB 0.534 30.267 29.700 0.055 0.000 0.845 11 E HN 0.198 nan 8.360 nan 0.000 0.488 12 G N 1.536 110.312 108.800 -0.041 0.000 2.693 12 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.226 12 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.226 12 G C -0.906 173.931 174.900 -0.106 0.000 1.354 12 G CA -0.093 44.962 45.100 -0.075 0.000 0.873 12 G HN 0.215 nan 8.290 nan 0.000 0.562 13 L N -0.363 120.793 121.223 -0.112 0.000 2.470 13 L HA 0.886 5.225 4.340 -0.001 0.000 0.268 13 L C -0.268 176.538 176.870 -0.107 0.000 0.964 13 L CA -0.642 54.142 54.840 -0.093 0.000 0.839 13 L CB 1.850 43.861 42.059 -0.080 0.000 1.276 13 L HN 0.823 nan 8.230 nan 0.000 0.403 14 R N 5.428 125.882 120.500 -0.077 0.000 2.514 14 R HA 0.453 4.792 4.340 -0.001 0.000 0.296 14 R C 0.102 176.434 176.300 0.054 0.000 1.012 14 R CA -0.678 55.371 56.100 -0.086 0.000 0.897 14 R CB 1.852 31.953 30.300 -0.331 0.000 1.184 14 R HN 0.746 nan 8.270 nan 0.000 0.440 15 L N 1.571 122.816 121.223 0.036 0.000 2.492 15 L HA 0.054 4.394 4.340 -0.001 0.000 0.223 15 L C 0.745 177.661 176.870 0.078 0.000 1.132 15 L CA 0.909 55.781 54.840 0.054 0.000 0.850 15 L CB -0.214 41.861 42.059 0.027 0.000 0.966 15 L HN 0.411 nan 8.230 nan 0.000 0.454 16 K N 0.339 120.801 120.400 0.104 0.000 2.267 16 K HA 0.440 4.759 4.320 -0.001 0.000 0.246 16 K C -0.318 176.407 176.600 0.209 0.000 0.954 16 K CA -0.691 55.666 56.287 0.117 0.000 0.824 16 K CB 1.760 34.312 32.500 0.086 0.000 1.167 16 K HN -0.166 nan 8.250 nan 0.000 0.431 17 I N 3.889 124.555 120.570 0.160 0.000 2.815 17 I HA 0.002 4.172 4.170 -0.001 0.000 0.291 17 I C -0.298 176.001 176.117 0.302 0.000 1.209 17 I CA 0.500 61.909 61.300 0.181 0.000 1.431 17 I CB -0.026 38.011 38.000 0.061 0.000 1.351 17 I HN 0.717 nan 8.210 nan 0.000 0.585 18 Y N 3.539 123.948 120.300 0.182 0.000 2.689 18 Y HA 0.629 5.178 4.550 -0.001 0.000 0.333 18 Y C -1.328 174.681 175.900 0.183 0.000 1.190 18 Y CA -1.548 56.651 58.100 0.165 0.000 1.063 18 Y CB 0.932 39.447 38.460 0.092 0.000 1.294 18 Y HN 0.241 nan 8.280 nan 0.000 0.466 19 K N 1.514 121.988 120.400 0.123 0.000 2.159 19 K HA 0.308 4.628 4.320 -0.001 0.000 0.266 19 K C -0.809 175.797 176.600 0.010 0.000 0.975 19 K CA -0.813 55.418 56.287 -0.092 0.000 0.865 19 K CB 1.859 34.259 32.500 -0.166 0.000 1.087 19 K HN 0.766 nan 8.250 nan 0.000 0.446 20 E N 0.366 120.509 120.200 -0.093 0.000 3.099 20 E HA 0.043 4.392 4.350 -0.001 0.000 0.259 20 E C 1.200 177.789 176.600 -0.018 0.000 1.274 20 E CA -0.466 55.965 56.400 0.052 0.000 1.111 20 E CB -0.345 29.386 29.700 0.053 0.000 1.327 20 E HN 0.534 nan 8.360 nan 0.000 0.652 21 T N -1.667 112.893 114.554 0.010 0.000 2.737 21 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 21 T C 0.971 175.596 174.700 -0.126 0.000 1.040 21 T CA 1.559 63.639 62.100 -0.034 0.000 1.142 21 T CB -0.422 68.449 68.868 0.004 0.000 0.861 21 T HN 0.419 nan 8.240 nan 0.000 0.456 22 E N 0.854 120.913 120.200 -0.235 0.000 2.502 22 E HA 0.218 4.567 4.350 -0.001 0.000 0.194 22 E C 1.587 177.779 176.600 -0.680 0.000 1.062 22 E CA 0.567 56.706 56.400 -0.436 0.000 0.867 22 E CB -0.090 29.247 29.700 -0.605 0.000 0.888 22 E HN 0.803 nan 8.360 nan 0.000 0.510 23 G N 1.135 109.631 108.800 -0.507 0.000 2.132 23 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.234 23 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.234 23 G C -0.160 174.431 174.900 -0.514 0.000 0.989 23 G CA -0.046 44.785 45.100 -0.449 0.000 0.676 23 G HN 0.292 nan 8.290 nan 0.000 0.522 24 Y N -0.785 119.382 120.300 -0.222 0.000 2.387 24 Y HA 0.602 5.151 4.550 -0.001 0.000 0.330 24 Y C 0.950 176.684 175.900 -0.276 0.000 1.133 24 Y CA -1.475 56.470 58.100 -0.258 0.000 1.152 24 Y CB 0.926 39.308 38.460 -0.129 0.000 1.215 24 Y HN 0.154 nan 8.280 nan 0.000 0.466 25 Y N 1.602 121.942 120.300 0.067 0.000 2.526 25 Y HA 0.190 4.739 4.550 -0.001 0.000 0.330 25 Y C 0.444 176.256 175.900 -0.148 0.000 1.156 25 Y CA 0.341 58.402 58.100 -0.066 0.000 1.419 25 Y CB 0.661 39.111 38.460 -0.015 0.000 1.250 25 Y HN 0.566 nan 8.280 nan 0.000 0.540 26 T N 4.399 118.859 114.554 -0.157 0.000 2.816 26 T HA 0.669 5.018 4.350 -0.001 0.000 0.299 26 T C -1.335 173.174 174.700 -0.318 0.000 1.230 26 T CA -0.743 61.157 62.100 -0.335 0.000 1.007 26 T CB 2.166 70.615 68.868 -0.699 0.000 1.289 26 T HN 0.556 nan 8.240 nan 0.000 0.508 27 I N -0.764 119.804 120.570 -0.004 0.000 3.149 27 I HA 0.554 4.723 4.170 -0.001 0.000 0.310 27 I C 0.479 176.807 176.117 0.351 0.000 1.343 27 I CA 0.365 61.826 61.300 0.269 0.000 0.955 27 I CB 1.573 39.684 38.000 0.185 0.000 1.309 27 I HN 0.964 nan 8.210 nan 0.000 0.478 28 G N 4.017 113.001 108.800 0.306 0.000 2.556 28 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G C -0.116 174.879 174.900 0.158 0.000 1.177 28 G CA 0.294 45.505 45.100 0.185 0.000 0.978 28 G HN 0.752 nan 8.290 nan 0.000 0.554 29 I N 2.839 123.452 120.570 0.071 0.000 2.234 29 I HA 0.454 4.623 4.170 -0.001 0.000 0.287 29 I C 1.452 177.673 176.117 0.174 0.000 1.131 29 I CA 0.846 62.092 61.300 -0.089 0.000 1.335 29 I CB 0.028 37.617 38.000 -0.685 0.000 1.511 29 I HN 1.770 nan 8.210 nan 0.000 0.588 30 G N 2.873 111.854 108.800 0.302 0.000 2.221 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.265 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.265 30 G C 0.127 175.186 174.900 0.265 0.000 1.041 30 G CA 0.020 45.341 45.100 0.368 0.000 0.807 30 G HN 0.761 nan 8.290 nan 0.000 0.502 31 H N -0.375 118.789 119.070 0.157 0.000 2.820 31 H HA 0.529 5.084 4.556 -0.001 0.000 0.278 31 H C 0.697 176.028 175.328 0.004 0.000 1.142 31 H CA -0.899 55.190 56.048 0.067 0.000 1.346 31 H CB 0.399 30.222 29.762 0.101 0.000 1.438 31 H HN 0.377 nan 8.280 nan 0.000 0.473 32 L N 5.632 126.581 121.223 -0.457 0.000 2.513 32 L HA 0.031 4.371 4.340 -0.001 0.000 0.272 32 L C -0.167 176.508 176.870 -0.324 0.000 1.187 32 L CA 0.549 55.204 54.840 -0.308 0.000 0.895 32 L CB 0.218 42.129 42.059 -0.247 0.000 1.147 32 L HN 0.866 nan 8.230 nan 0.000 0.483 33 L N 3.173 124.341 121.223 -0.091 0.000 2.200 33 L HA 0.252 4.592 4.340 -0.001 0.000 0.200 33 L C 0.840 177.699 176.870 -0.019 0.000 1.072 33 L CA 0.788 55.627 54.840 -0.001 0.000 0.787 33 L CB -0.043 42.060 42.059 0.073 0.000 0.957 33 L HN 0.807 nan 8.230 nan 0.000 0.459 34 T N -2.066 112.486 114.554 -0.004 0.000 2.893 34 T HA 0.197 4.546 4.350 -0.001 0.000 0.337 34 T C -0.336 174.314 174.700 -0.082 0.000 1.587 34 T CA -0.632 61.447 62.100 -0.035 0.000 1.066 34 T CB 1.640 70.524 68.868 0.026 0.000 1.414 34 T HN -0.054 nan 8.240 nan 0.000 0.488 35 K N 1.010 121.275 120.400 -0.224 0.000 2.400 35 K HA 0.208 4.528 4.320 -0.001 0.000 0.194 35 K C 0.965 177.473 176.600 -0.155 0.000 1.033 35 K CA 0.080 56.078 56.287 -0.482 0.000 1.021 35 K CB 0.221 32.319 32.500 -0.669 0.000 0.808 35 K HN 0.475 nan 8.250 nan 0.000 0.505 36 S N 1.320 117.011 115.700 -0.015 0.000 2.572 36 S HA 0.093 4.562 4.470 -0.001 0.000 0.279 36 S C -1.727 172.988 174.600 0.192 0.000 1.341 36 S CA -1.404 56.840 58.200 0.074 0.000 1.043 36 S CB 0.690 63.924 63.200 0.057 0.000 0.887 36 S HN -0.046 nan 8.310 nan 0.000 0.516 37 P HA 0.062 nan 4.420 nan 0.000 0.229 37 P C 0.235 177.715 177.300 0.300 0.000 1.160 37 P CA 0.291 63.506 63.100 0.192 0.000 0.777 37 P CB -0.080 31.687 31.700 0.111 0.000 0.814 38 S N 0.374 116.199 115.700 0.209 0.000 2.474 38 S HA 0.149 4.618 4.470 -0.001 0.000 0.276 38 S C 1.090 175.709 174.600 0.032 0.000 1.227 38 S CA -0.681 57.597 58.200 0.131 0.000 1.050 38 S CB 0.004 63.237 63.200 0.055 0.000 0.939 38 S HN -0.144 nan 8.310 nan 0.000 0.490 39 L N 5.976 127.153 121.223 -0.077 0.000 2.191 39 L HA 0.035 4.374 4.340 -0.001 0.000 0.212 39 L C 1.775 178.486 176.870 -0.264 0.000 1.103 39 L CA 1.774 56.355 54.840 -0.431 0.000 0.769 39 L CB -0.787 41.117 42.059 -0.257 0.000 0.908 39 L HN 0.642 nan 8.230 nan 0.000 0.438 40 N N 0.035 118.663 118.700 -0.121 0.000 2.171 40 N HA -0.047 4.692 4.740 -0.001 0.000 0.184 40 N C 1.861 177.326 175.510 -0.075 0.000 1.021 40 N CA 1.431 54.431 53.050 -0.084 0.000 0.854 40 N CB -0.378 38.085 38.487 -0.040 0.000 0.994 40 N HN 0.474 nan 8.380 nan 0.000 0.426 41 A N 0.694 123.481 122.820 -0.055 0.000 1.978 41 A HA -0.005 4.314 4.320 -0.001 0.000 0.220 41 A C 2.276 179.828 177.584 -0.053 0.000 1.170 41 A CA 1.884 53.901 52.037 -0.032 0.000 0.636 41 A CB -0.715 18.285 19.000 0.000 0.000 0.810 41 A HN 0.317 nan 8.150 nan 0.000 0.448 42 A N -0.288 122.458 122.820 -0.122 0.000 1.898 42 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 42 A C 2.081 179.598 177.584 -0.112 0.000 1.181 42 A CA 1.730 53.680 52.037 -0.145 0.000 0.620 42 A CB -0.361 18.398 19.000 -0.402 0.000 0.819 42 A HN 0.509 nan 8.150 nan 0.000 0.442 43 K N -0.224 120.096 120.400 -0.133 0.000 2.211 43 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 43 K C 2.380 178.953 176.600 -0.044 0.000 1.050 43 K CA 1.221 57.459 56.287 -0.082 0.000 0.945 43 K CB -0.125 32.326 32.500 -0.080 0.000 0.732 43 K HN 0.485 nan 8.250 nan 0.000 0.451 44 S N 0.903 116.579 115.700 -0.040 0.000 2.355 44 S HA -0.142 4.328 4.470 -0.001 0.000 0.222 44 S C 1.781 176.375 174.600 -0.010 0.000 1.031 44 S CA 1.078 59.265 58.200 -0.021 0.000 0.993 44 S CB -0.067 63.122 63.200 -0.019 0.000 0.859 44 S HN 0.178 nan 8.310 nan 0.000 0.453 45 E N 0.978 121.175 120.200 -0.006 0.000 2.077 45 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 45 E C 2.097 178.712 176.600 0.025 0.000 0.989 45 E CA 0.943 57.352 56.400 0.015 0.000 0.800 45 E CB -0.710 29.004 29.700 0.023 0.000 0.746 45 E HN 0.491 nan 8.360 nan 0.000 0.452 46 L N 1.952 123.185 121.223 0.016 0.000 2.017 46 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 46 L C 1.535 178.407 176.870 0.003 0.000 1.073 46 L CA 1.946 56.796 54.840 0.017 0.000 0.745 46 L CB -0.577 41.487 42.059 0.007 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N -0.353 120.046 120.400 -0.003 0.000 2.123 47 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 47 D C 2.141 178.439 176.300 -0.003 0.000 0.992 47 D CA 1.487 55.484 54.000 -0.005 0.000 0.833 47 D CB -0.095 40.700 40.800 -0.007 0.000 0.954 47 D HN 0.413 nan 8.370 nan 0.000 0.455 48 K N 0.652 121.052 120.400 0.001 0.000 2.032 48 K HA -0.118 4.202 4.320 -0.001 0.000 0.209 48 K C 1.982 178.584 176.600 0.003 0.000 1.048 48 K CA 1.513 57.802 56.287 0.003 0.000 0.927 48 K CB -0.100 32.405 32.500 0.008 0.000 0.712 48 K HN 0.039 nan 8.250 nan 0.000 0.441 49 A N 0.868 123.691 122.820 0.005 0.000 1.930 49 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 49 A C 1.979 179.546 177.584 -0.028 0.000 1.175 49 A CA 1.247 53.278 52.037 -0.010 0.000 0.627 49 A CB -0.345 18.638 19.000 -0.029 0.000 0.815 49 A HN 0.327 nan 8.150 nan 0.000 0.443 50 I N -1.497 119.059 120.570 -0.023 0.000 2.703 50 I HA 0.106 4.275 4.170 -0.001 0.000 0.259 50 I C 1.816 177.926 176.117 -0.010 0.000 1.151 50 I CA 1.343 62.631 61.300 -0.020 0.000 1.470 50 I CB -1.533 36.458 38.000 -0.016 0.000 1.112 50 I HN 0.528 nan 8.210 nan 0.000 0.437 51 G N 2.736 111.532 108.800 -0.007 0.000 2.149 51 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.235 51 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.235 51 G C 0.359 175.257 174.900 -0.003 0.000 1.018 51 G CA 0.446 45.544 45.100 -0.004 0.000 0.728 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -1.831 118.666 120.500 -0.004 0.000 2.728 52 R HA 0.439 4.778 4.340 -0.001 0.000 0.274 52 R C -1.019 175.279 176.300 -0.004 0.000 1.030 52 R CA -0.758 55.340 56.100 -0.003 0.000 0.876 52 R CB 0.197 30.496 30.300 -0.002 0.000 1.259 52 R HN 0.069 nan 8.270 nan 0.000 0.468 53 N N 0.561 119.259 118.700 -0.004 0.000 2.448 53 N HA 0.018 4.758 4.740 -0.001 0.000 0.250 53 N C 0.761 176.269 175.510 -0.004 0.000 1.136 53 N CA 0.126 53.173 53.050 -0.005 0.000 0.953 53 N CB 0.984 39.468 38.487 -0.004 0.000 1.251 53 N HN 0.653 nan 8.380 nan 0.000 0.502 54 T N 0.404 114.956 114.554 -0.004 0.000 3.054 54 T HA 0.009 4.359 4.350 -0.001 0.000 0.259 54 T C 0.971 175.670 174.700 -0.002 0.000 1.092 54 T CA 0.076 62.175 62.100 -0.002 0.000 1.121 54 T CB -0.075 68.793 68.868 0.000 0.000 0.912 54 T HN 0.549 nan 8.240 nan 0.000 0.489 55 N N 0.932 119.628 118.700 -0.007 0.000 2.747 55 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 55 N C 0.963 176.469 175.510 -0.007 0.000 1.107 55 N CA 1.439 54.484 53.050 -0.008 0.000 0.707 55 N CB -1.606 36.879 38.487 -0.004 0.000 1.054 55 N HN 1.115 nan 8.380 nan 0.000 0.555 56 G N -2.953 105.842 108.800 -0.008 0.000 2.162 56 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 56 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 56 G C -0.072 174.841 174.900 0.022 0.000 0.976 56 G CA 0.519 45.617 45.100 -0.002 0.000 0.655 56 G HN 0.876 nan 8.290 nan 0.000 0.533 57 V N 1.839 121.764 119.914 0.020 0.000 2.656 57 V HA 0.796 4.915 4.120 -0.001 0.000 0.307 57 V C 0.477 176.585 176.094 0.023 0.000 1.051 57 V CA -0.431 61.885 62.300 0.027 0.000 0.893 57 V CB 1.898 33.733 31.823 0.021 0.000 0.999 57 V HN 0.728 nan 8.190 nan 0.000 0.426 58 I N 0.951 121.538 120.570 0.029 0.000 3.108 58 I HA 0.894 5.063 4.170 -0.001 0.000 0.312 58 I C 0.198 176.328 176.117 0.022 0.000 1.095 58 I CA -0.576 60.737 61.300 0.023 0.000 1.000 58 I CB 2.574 40.589 38.000 0.025 0.000 1.229 58 I HN 0.665 nan 8.210 nan 0.000 0.454 59 T N -0.926 113.639 114.554 0.018 0.000 2.897 59 T HA 0.307 4.656 4.350 -0.001 0.000 0.278 59 T C 0.829 175.542 174.700 0.020 0.000 0.981 59 T CA -0.422 61.687 62.100 0.016 0.000 0.973 59 T CB 1.720 70.595 68.868 0.012 0.000 1.092 59 T HN 0.910 nan 8.240 nan 0.000 0.543 60 K N 0.167 120.577 120.400 0.017 0.000 2.026 60 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 60 K C 1.600 178.217 176.600 0.028 0.000 1.048 60 K CA 2.070 58.368 56.287 0.020 0.000 0.929 60 K CB -0.541 31.966 32.500 0.012 0.000 0.713 60 K HN 0.668 nan 8.250 nan 0.000 0.439 61 D N 0.508 120.922 120.400 0.022 0.000 2.104 61 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 61 D C 1.746 178.065 176.300 0.033 0.000 0.994 61 D CA 1.451 55.466 54.000 0.025 0.000 0.830 61 D CB 0.087 40.895 40.800 0.014 0.000 0.959 61 D HN 0.342 nan 8.370 nan 0.000 0.452 62 E N -0.003 120.212 120.200 0.026 0.000 2.051 62 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 62 E C 2.133 178.754 176.600 0.035 0.000 0.991 62 E CA 0.962 57.374 56.400 0.021 0.000 0.799 62 E CB -0.120 29.587 29.700 0.012 0.000 0.748 62 E HN 0.250 nan 8.360 nan 0.000 0.449 63 A N 1.313 124.160 122.820 0.046 0.000 1.940 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 63 A C 1.892 179.555 177.584 0.133 0.000 1.176 63 A CA 1.624 53.703 52.037 0.070 0.000 0.631 63 A CB -0.434 18.600 19.000 0.057 0.000 0.814 63 A HN 0.183 nan 8.150 nan 0.000 0.446 64 E N -0.816 119.465 120.200 0.135 0.000 2.208 64 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 64 E C 2.024 178.751 176.600 0.211 0.000 0.988 64 E CA 1.166 57.697 56.400 0.218 0.000 0.828 64 E CB -0.050 29.736 29.700 0.143 0.000 0.763 64 E HN 0.677 nan 8.360 nan 0.000 0.478 65 K N 0.891 121.366 120.400 0.125 0.000 2.062 65 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 65 K C 2.001 178.670 176.600 0.115 0.000 1.051 65 K CA 0.705 57.049 56.287 0.094 0.000 0.941 65 K CB 0.066 32.593 32.500 0.045 0.000 0.719 65 K HN 0.055 nan 8.250 nan 0.000 0.440 66 L N 0.170 121.450 121.223 0.096 0.000 2.083 66 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 66 L C 2.319 179.357 176.870 0.280 0.000 1.083 66 L CA 1.234 56.111 54.840 0.062 0.000 0.752 66 L CB -0.421 41.569 42.059 -0.115 0.000 0.899 66 L HN 0.262 nan 8.230 nan 0.000 0.433 67 F N 0.978 121.031 119.950 0.172 0.000 2.134 67 F HA -0.269 4.258 4.527 -0.001 0.000 0.299 67 F C 2.462 178.456 175.800 0.322 0.000 1.097 67 F CA 1.182 59.353 58.000 0.285 0.000 1.264 67 F CB 0.012 39.170 39.000 0.264 0.000 1.001 67 F HN 0.177 nan 8.300 nan 0.000 0.479 68 N N 0.648 119.520 118.700 0.287 0.000 2.104 68 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 68 N C 1.664 177.266 175.510 0.153 0.000 1.024 68 N CA 1.575 54.746 53.050 0.202 0.000 0.853 68 N CB -0.565 37.994 38.487 0.120 0.000 1.008 68 N HN 0.522 nan 8.380 nan 0.000 0.424 69 Q N 0.304 120.193 119.800 0.149 0.000 2.124 69 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 69 Q C 1.033 177.110 176.000 0.130 0.000 0.977 69 Q CA 1.081 56.953 55.803 0.115 0.000 0.850 69 Q CB 0.014 28.808 28.738 0.094 0.000 0.901 69 Q HN 0.347 nan 8.270 nan 0.000 0.429 70 D N -0.144 120.383 120.400 0.212 0.000 2.144 70 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 70 D C 1.958 178.392 176.300 0.223 0.000 0.978 70 D CA 0.792 54.925 54.000 0.222 0.000 0.833 70 D CB -0.027 40.968 40.800 0.325 0.000 0.961 70 D HN 0.055 nan 8.370 nan 0.000 0.470 71 V N 1.004 121.008 119.914 0.150 0.000 2.307 71 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 71 V C 2.138 178.215 176.094 -0.027 0.000 1.045 71 V CA 1.812 64.078 62.300 -0.057 0.000 1.024 71 V CB -0.483 30.972 31.823 -0.614 0.000 0.651 71 V HN 0.081 nan 8.190 nan 0.000 0.449 72 D N 0.252 120.661 120.400 0.014 0.000 2.104 72 D HA -0.191 4.449 4.640 -0.001 0.000 0.194 72 D C 2.114 178.419 176.300 0.009 0.000 0.994 72 D CA 1.635 55.648 54.000 0.022 0.000 0.830 72 D CB -0.164 40.665 40.800 0.048 0.000 0.959 72 D HN 0.378 nan 8.370 nan 0.000 0.452 73 A N 0.351 123.185 122.820 0.023 0.000 1.902 73 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 73 A C 2.354 179.929 177.584 -0.014 0.000 1.181 73 A CA 2.204 54.244 52.037 0.005 0.000 0.623 73 A CB -1.093 17.912 19.000 0.008 0.000 0.818 73 A HN 0.339 nan 8.150 nan 0.000 0.443 74 A N -0.536 122.289 122.820 0.009 0.000 1.877 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 74 A C 2.245 179.798 177.584 -0.052 0.000 1.186 74 A CA 1.864 53.905 52.037 0.007 0.000 0.620 74 A CB -1.065 17.999 19.000 0.105 0.000 0.822 74 A HN 0.409 nan 8.150 nan 0.000 0.443 75 V N 0.328 120.200 119.914 -0.071 0.000 2.287 75 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 75 V C 2.778 178.768 176.094 -0.172 0.000 1.053 75 V CA 2.162 64.371 62.300 -0.151 0.000 1.027 75 V CB -0.825 30.941 31.823 -0.096 0.000 0.646 75 V HN 0.458 nan 8.190 nan 0.000 0.447 76 R N 0.420 120.863 120.500 -0.096 0.000 2.081 76 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 76 R C 2.465 178.715 176.300 -0.083 0.000 1.131 76 R CA 1.542 57.594 56.100 -0.079 0.000 0.960 76 R CB -1.450 28.825 30.300 -0.042 0.000 0.856 76 R HN 0.578 nan 8.270 nan 0.000 0.436 77 G N 1.145 109.901 108.800 -0.074 0.000 2.440 77 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 77 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 77 G C 1.659 176.508 174.900 -0.085 0.000 1.154 77 G CA 0.576 45.636 45.100 -0.066 0.000 0.767 77 G HN 0.229 nan 8.290 nan 0.000 0.552 78 I N 0.438 120.930 120.570 -0.131 0.000 2.127 78 I HA -0.162 4.007 4.170 -0.001 0.000 0.241 78 I C 2.648 178.663 176.117 -0.170 0.000 1.075 78 I CA 0.923 62.120 61.300 -0.171 0.000 1.334 78 I CB -0.176 37.624 38.000 -0.333 0.000 1.040 78 I HN 0.122 nan 8.210 nan 0.000 0.405 79 L N 0.053 121.151 121.223 -0.209 0.000 2.275 79 L HA -0.137 4.203 4.340 -0.001 0.000 0.215 79 L C 2.309 179.135 176.870 -0.074 0.000 1.119 79 L CA 0.823 55.577 54.840 -0.145 0.000 0.790 79 L CB -0.571 41.409 42.059 -0.132 0.000 0.919 79 L HN 0.238 nan 8.230 nan 0.000 0.443 80 R N -0.499 119.962 120.500 -0.067 0.000 2.280 80 R HA 0.101 4.441 4.340 -0.001 0.000 0.195 80 R C 0.540 176.822 176.300 -0.030 0.000 0.935 80 R CA -0.015 56.061 56.100 -0.040 0.000 1.033 80 R CB -0.497 29.783 30.300 -0.034 0.000 0.964 80 R HN 0.245 nan 8.270 nan 0.000 0.489 81 N N 1.277 119.956 118.700 -0.036 0.000 2.422 81 N HA 0.115 4.855 4.740 -0.001 0.000 0.264 81 N C 0.598 176.103 175.510 -0.009 0.000 1.063 81 N CA 0.134 53.172 53.050 -0.021 0.000 0.959 81 N CB 1.717 40.190 38.487 -0.023 0.000 1.087 81 N HN 0.009 nan 8.380 nan 0.000 0.483 82 A N 4.525 127.343 122.820 -0.003 0.000 1.972 82 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 82 A C 1.958 179.549 177.584 0.011 0.000 1.169 82 A CA 1.464 53.503 52.037 0.004 0.000 0.635 82 A CB -0.057 18.945 19.000 0.003 0.000 0.810 82 A HN 0.727 nan 8.150 nan 0.000 0.446 83 K N -0.672 119.735 120.400 0.012 0.000 2.186 83 K HA 0.223 4.542 4.320 -0.001 0.000 0.202 83 K C 1.711 178.327 176.600 0.028 0.000 1.052 83 K CA 0.625 56.923 56.287 0.019 0.000 0.965 83 K CB -0.159 32.353 32.500 0.020 0.000 0.746 83 K HN 0.477 nan 8.250 nan 0.000 0.457 84 L N 0.432 121.669 121.223 0.023 0.000 2.068 84 L HA -0.037 4.303 4.340 -0.001 0.000 0.204 84 L C 2.385 179.297 176.870 0.070 0.000 1.076 84 L CA 0.990 55.852 54.840 0.038 0.000 0.753 84 L CB -0.351 41.714 42.059 0.009 0.000 0.910 84 L HN 0.072 nan 8.230 nan 0.000 0.439 85 K N 0.458 120.882 120.400 0.040 0.000 2.044 85 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 85 K C -0.569 176.104 176.600 0.122 0.000 1.049 85 K CA 1.807 58.134 56.287 0.066 0.000 0.927 85 K CB -0.805 31.710 32.500 0.025 0.000 0.713 85 K HN 0.186 nan 8.250 nan 0.000 0.443 86 P HA -0.109 nan 4.420 nan 0.000 0.218 86 P C 1.404 178.759 177.300 0.092 0.000 1.149 86 P CA 0.965 64.110 63.100 0.076 0.000 0.817 86 P CB 0.018 31.745 31.700 0.045 0.000 0.785 87 V N -1.189 118.786 119.914 0.102 0.000 2.323 87 V HA -0.247 3.873 4.120 -0.001 0.000 0.244 87 V C 2.455 178.639 176.094 0.150 0.000 1.041 87 V CA 1.586 63.949 62.300 0.105 0.000 1.025 87 V CB -1.590 30.286 31.823 0.089 0.000 0.656 87 V HN -0.010 nan 8.190 nan 0.000 0.451 88 Y N 1.528 121.859 120.300 0.051 0.000 2.128 88 Y HA -0.288 4.260 4.550 -0.002 0.000 0.284 88 Y C 2.398 178.330 175.900 0.053 0.000 1.154 88 Y CA 2.162 60.297 58.100 0.058 0.000 1.149 88 Y CB -0.261 38.224 38.460 0.041 0.000 0.976 88 Y HN 0.285 nan 8.280 nan 0.000 0.505 89 D N -0.784 119.744 120.400 0.213 0.000 2.218 89 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 89 D C 2.290 178.611 176.300 0.034 0.000 0.976 89 D CA 1.568 55.635 54.000 0.111 0.000 0.853 89 D CB -0.367 40.505 40.800 0.120 0.000 0.939 89 D HN 0.496 nan 8.370 nan 0.000 0.481 90 S N -0.757 114.970 115.700 0.045 0.000 2.562 90 S HA 0.059 4.528 4.470 -0.001 0.000 0.221 90 S C 0.984 175.614 174.600 0.050 0.000 0.975 90 S CA -0.166 58.061 58.200 0.044 0.000 0.918 90 S CB -0.034 63.200 63.200 0.057 0.000 0.772 90 S HN 0.070 nan 8.310 nan 0.000 0.531 91 L N 2.162 123.385 121.223 0.001 0.000 2.416 91 L HA 0.464 4.804 4.340 -0.001 0.000 0.262 91 L C 0.212 177.035 176.870 -0.079 0.000 1.093 91 L CA -1.067 53.776 54.840 0.006 0.000 0.801 91 L CB 0.652 42.692 42.059 -0.031 0.000 1.191 91 L HN 0.284 nan 8.230 nan 0.000 0.459 92 D N -0.060 120.293 120.400 -0.078 0.000 2.377 92 D HA 0.271 4.910 4.640 -0.001 0.000 0.245 92 D C 0.831 177.028 176.300 -0.172 0.000 1.196 92 D CA -0.091 53.841 54.000 -0.114 0.000 0.962 92 D CB 1.007 41.734 40.800 -0.122 0.000 1.127 92 D HN 0.546 nan 8.370 nan 0.000 0.471 93 A N 0.488 123.223 122.820 -0.141 0.000 1.940 93 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 93 A C 2.147 179.620 177.584 -0.185 0.000 1.176 93 A CA 1.474 53.433 52.037 -0.130 0.000 0.631 93 A CB -1.030 17.945 19.000 -0.043 0.000 0.814 93 A HN 0.445 nan 8.150 nan 0.000 0.446 94 V N 0.036 119.769 119.914 -0.301 0.000 2.307 94 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 94 V C 2.605 178.378 176.094 -0.536 0.000 1.045 94 V CA 2.218 64.164 62.300 -0.589 0.000 1.024 94 V CB -0.817 30.531 31.823 -0.793 0.000 0.651 94 V HN 0.547 nan 8.190 nan 0.000 0.449 95 R N -0.268 119.995 120.500 -0.396 0.000 2.115 95 R HA -0.086 4.254 4.340 -0.001 0.000 0.230 95 R C 2.492 178.677 176.300 -0.191 0.000 1.111 95 R CA 1.072 56.993 56.100 -0.298 0.000 0.976 95 R CB -0.357 29.855 30.300 -0.147 0.000 0.870 95 R HN 0.470 nan 8.270 nan 0.000 0.445 96 R N 0.575 120.948 120.500 -0.212 0.000 2.091 96 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 96 R C 2.352 178.629 176.300 -0.038 0.000 1.136 96 R CA 1.485 57.458 56.100 -0.212 0.000 0.959 96 R CB -0.385 29.655 30.300 -0.434 0.000 0.856 96 R HN 0.219 nan 8.270 nan 0.000 0.437 97 A N 1.115 123.873 122.820 -0.104 0.000 1.933 97 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 97 A C 2.352 179.850 177.584 -0.142 0.000 1.175 97 A CA 1.674 53.680 52.037 -0.051 0.000 0.628 97 A CB -0.568 18.467 19.000 0.059 0.000 0.814 97 A HN 0.411 nan 8.150 nan 0.000 0.444 98 A N -0.665 121.943 122.820 -0.355 0.000 1.933 98 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 98 A C 2.105 179.498 177.584 -0.318 0.000 1.175 98 A CA 1.698 53.393 52.037 -0.570 0.000 0.628 98 A CB -0.518 17.579 19.000 -1.505 0.000 0.814 98 A HN 0.644 nan 8.150 nan 0.000 0.444 99 L N -0.182 121.019 121.223 -0.037 0.000 2.109 99 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 99 L C 2.144 179.091 176.870 0.129 0.000 1.086 99 L CA 1.438 56.430 54.840 0.254 0.000 0.760 99 L CB -0.378 41.900 42.059 0.365 0.000 0.910 99 L HN 0.423 nan 8.230 nan 0.000 0.437 100 I N -0.287 120.351 120.570 0.113 0.000 2.226 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 100 I C 2.380 178.538 176.117 0.068 0.000 1.100 100 I CA 1.335 62.684 61.300 0.081 0.000 1.374 100 I CB -0.597 37.441 38.000 0.063 0.000 1.057 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 1.388 120.102 118.700 0.024 0.000 2.069 101 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 101 N C 1.965 177.540 175.510 0.109 0.000 1.031 101 N CA 1.837 54.917 53.050 0.050 0.000 0.852 101 N CB -0.110 38.398 38.487 0.036 0.000 1.018 101 N HN 0.285 nan 8.380 nan 0.000 0.423 102 M N -0.049 119.569 119.600 0.030 0.000 2.117 102 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 102 M C 2.248 178.508 176.300 -0.066 0.000 1.065 102 M CA 1.091 56.329 55.300 -0.104 0.000 1.114 102 M CB -0.236 32.165 32.600 -0.331 0.000 1.361 102 M HN -0.061 nan 8.290 nan 0.000 0.408 103 V N -0.120 119.790 119.914 -0.007 0.000 2.427 103 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 103 V C 2.126 178.264 176.094 0.073 0.000 1.051 103 V CA 1.722 64.023 62.300 0.001 0.000 1.048 103 V CB -0.764 31.065 31.823 0.009 0.000 0.666 103 V HN 0.371 nan 8.190 nan 0.000 0.456 104 F N 0.685 120.624 119.950 -0.019 0.000 2.134 104 F HA -0.233 4.293 4.527 -0.002 0.000 0.299 104 F C 2.553 178.372 175.800 0.032 0.000 1.097 104 F CA 2.322 60.331 58.000 0.015 0.000 1.264 104 F CB -0.175 38.850 39.000 0.043 0.000 1.001 104 F HN 0.125 nan 8.300 nan 0.000 0.479 105 Q N 0.112 120.103 119.800 0.319 0.000 2.046 105 Q HA -0.186 4.153 4.340 -0.001 0.000 0.200 105 Q C 1.868 177.918 176.000 0.083 0.000 0.975 105 Q CA 2.093 58.033 55.803 0.229 0.000 0.836 105 Q CB -0.072 28.827 28.738 0.270 0.000 0.896 105 Q HN 0.641 nan 8.270 nan 0.000 0.428 106 M N -2.837 116.770 119.600 0.012 0.000 2.300 106 M HA 0.416 4.896 4.480 -0.001 0.000 0.313 106 M C 0.351 176.634 176.300 -0.028 0.000 0.988 106 M CA 0.374 55.669 55.300 -0.008 0.000 1.012 106 M CB 1.544 34.119 32.600 -0.042 0.000 1.586 106 M HN 0.091 nan 8.290 nan 0.000 0.562 107 G N 2.553 111.325 108.800 -0.047 0.000 2.733 107 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.686 107 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.686 107 G C -0.002 174.873 174.900 -0.041 0.000 1.373 107 G CA 0.150 45.220 45.100 -0.050 0.000 0.838 107 G HN 0.718 nan 8.290 nan 0.000 0.588 108 E N -0.330 119.847 120.200 -0.038 0.000 2.077 108 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 108 E C 2.293 178.885 176.600 -0.013 0.000 0.989 108 E CA 2.189 58.571 56.400 -0.030 0.000 0.800 108 E CB -0.283 29.396 29.700 -0.034 0.000 0.746 108 E HN 0.594 nan 8.360 nan 0.000 0.452 109 T N 0.011 114.560 114.554 -0.008 0.000 2.737 109 T HA -0.078 4.272 4.350 -0.001 0.000 0.265 109 T C 1.752 176.473 174.700 0.036 0.000 1.038 109 T CA 1.301 63.407 62.100 0.009 0.000 1.144 109 T CB -0.644 68.225 68.868 0.001 0.000 0.866 109 T HN 0.459 nan 8.240 nan 0.000 0.434 110 G N 0.976 109.798 108.800 0.036 0.000 2.418 110 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.217 110 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.217 110 G C 1.695 176.683 174.900 0.147 0.000 1.158 110 G CA 0.864 46.020 45.100 0.093 0.000 0.771 110 G HN 0.439 nan 8.290 nan 0.000 0.545 111 V N 1.542 121.458 119.914 0.003 0.000 2.358 111 V HA -0.085 4.034 4.120 -0.001 0.000 0.246 111 V C 3.273 179.406 176.094 0.064 0.000 1.047 111 V CA 1.779 64.023 62.300 -0.092 0.000 1.035 111 V CB -0.802 30.907 31.823 -0.190 0.000 0.658 111 V HN 0.449 nan 8.190 nan 0.000 0.452 112 A N 0.683 123.540 122.820 0.061 0.000 2.125 112 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 112 A C 2.263 179.911 177.584 0.106 0.000 1.156 112 A CA 1.529 53.606 52.037 0.067 0.000 0.671 112 A CB -0.896 18.123 19.000 0.033 0.000 0.794 112 A HN 0.556 nan 8.150 nan 0.000 0.459 113 G N -1.787 107.108 108.800 0.158 0.000 2.598 113 G HA2 0.024 3.983 3.960 -0.001 0.000 0.215 113 G HA3 0.024 3.983 3.960 -0.001 0.000 0.215 113 G C 0.585 175.541 174.900 0.094 0.000 1.131 113 G CA 0.073 45.241 45.100 0.112 0.000 0.785 113 G HN 0.481 nan 8.290 nan 0.000 0.539 114 F N 1.845 121.776 119.950 -0.032 0.000 2.913 114 F HA 0.179 4.705 4.527 -0.002 0.000 0.306 114 F C 2.057 177.836 175.800 -0.035 0.000 1.205 114 F CA -0.480 57.500 58.000 -0.033 0.000 1.359 114 F CB -0.084 38.882 39.000 -0.058 0.000 1.260 114 F HN -0.054 nan 8.300 nan 0.000 0.545 115 T N -0.094 114.508 114.554 0.079 0.000 2.592 115 T HA -0.292 4.058 4.350 -0.001 0.000 0.267 115 T C 1.985 176.699 174.700 0.024 0.000 1.060 115 T CA 1.965 64.088 62.100 0.038 0.000 1.167 115 T CB -0.126 68.744 68.868 0.003 0.000 0.863 115 T HN 0.385 nan 8.240 nan 0.000 0.431 116 N N 0.668 119.373 118.700 0.010 0.000 2.142 116 N HA 0.002 4.741 4.740 -0.001 0.000 0.186 116 N C 2.208 177.723 175.510 0.008 0.000 1.023 116 N CA 0.991 54.040 53.050 -0.002 0.000 0.852 116 N CB -0.476 38.001 38.487 -0.016 0.000 0.998 116 N HN 0.295 nan 8.380 nan 0.000 0.424 117 S N 1.263 116.992 115.700 0.049 0.000 2.383 117 S HA 0.079 4.549 4.470 -0.001 0.000 0.227 117 S C 2.153 176.740 174.600 -0.021 0.000 1.026 117 S CA 0.429 58.651 58.200 0.037 0.000 0.981 117 S CB -0.151 63.121 63.200 0.119 0.000 0.818 117 S HN 0.224 nan 8.310 nan 0.000 0.472 118 L N 1.263 122.490 121.223 0.006 0.000 2.046 118 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 118 L C 2.735 179.587 176.870 -0.031 0.000 1.077 118 L CA 1.336 56.163 54.840 -0.022 0.000 0.747 118 L CB -0.460 41.607 42.059 0.014 0.000 0.896 118 L HN 0.277 nan 8.230 nan 0.000 0.432 119 R N 0.374 120.860 120.500 -0.023 0.000 2.081 119 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 119 R C 2.282 178.539 176.300 -0.071 0.000 1.131 119 R CA 1.621 57.699 56.100 -0.038 0.000 0.960 119 R CB -0.194 30.089 30.300 -0.029 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 M N 0.462 120.015 119.600 -0.078 0.000 2.117 120 M HA -0.158 4.321 4.480 -0.001 0.000 0.262 120 M C 2.246 178.439 176.300 -0.178 0.000 1.065 120 M CA 1.554 56.782 55.300 -0.119 0.000 1.114 120 M CB -0.136 32.411 32.600 -0.087 0.000 1.361 120 M HN 0.201 nan 8.290 nan 0.000 0.408 121 L N -0.540 120.610 121.223 -0.121 0.000 2.056 121 L HA -0.239 4.101 4.340 -0.001 0.000 0.207 121 L C 2.594 179.402 176.870 -0.104 0.000 1.078 121 L CA 1.371 56.167 54.840 -0.073 0.000 0.749 121 L CB -0.611 41.417 42.059 -0.050 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N -0.166 119.591 119.800 -0.072 0.000 2.135 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.204 122 Q C 1.980 177.905 176.000 -0.125 0.000 0.981 122 Q CA 1.563 57.334 55.803 -0.053 0.000 0.856 122 Q CB 0.085 28.802 28.738 -0.036 0.000 0.902 122 Q HN 0.519 nan 8.270 nan 0.000 0.425 123 Q N -0.297 119.390 119.800 -0.188 0.000 2.444 123 Q HA 0.005 4.345 4.340 -0.001 0.000 0.206 123 Q C -0.518 175.247 176.000 -0.393 0.000 0.948 123 Q CA 0.186 55.855 55.803 -0.223 0.000 0.946 123 Q CB 0.461 29.088 28.738 -0.186 0.000 1.027 123 Q HN 0.220 nan 8.270 nan 0.000 0.513 124 K N 0.125 120.113 120.400 -0.686 0.000 3.117 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.269 124 K C -0.530 175.208 176.600 -1.436 0.000 1.098 124 K CA 0.526 55.923 56.287 -1.483 0.000 0.785 124 K CB -1.402 30.607 32.500 -0.818 0.000 1.242 124 K HN 0.229 nan 8.250 nan 0.000 0.491 125 R N 0.452 120.412 120.500 -0.899 0.000 3.956 125 R HA 0.097 4.437 4.340 -0.001 0.000 0.237 125 R C 0.814 176.934 176.300 -0.300 0.000 1.552 125 R CA -0.309 55.494 56.100 -0.495 0.000 1.529 125 R CB -0.260 29.878 30.300 -0.270 0.000 1.376 125 R HN 0.291 nan 8.270 nan 0.000 0.733 126 W N 0.510 121.809 121.300 -0.002 0.000 2.317 126 W HA -0.244 4.416 4.660 -0.000 0.000 0.318 126 W C 1.362 177.893 176.519 0.019 0.000 1.227 126 W CA 0.553 57.907 57.345 0.014 0.000 1.269 126 W CB -0.182 29.296 29.460 0.031 0.000 1.155 126 W HN 0.319 nan 8.180 nan 0.000 0.484 127 D N 0.307 120.830 120.400 0.205 0.000 2.117 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 127 D C 1.780 178.125 176.300 0.075 0.000 0.987 127 D CA 1.672 55.747 54.000 0.126 0.000 0.829 127 D CB -0.510 40.344 40.800 0.090 0.000 0.961 127 D HN 0.289 nan 8.370 nan 0.000 0.460 128 E N 0.749 120.968 120.200 0.033 0.000 2.107 128 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 128 E C 2.057 178.670 176.600 0.021 0.000 0.982 128 E CA 0.978 57.383 56.400 0.008 0.000 0.809 128 E CB -0.153 29.531 29.700 -0.027 0.000 0.756 128 E HN 0.207 nan 8.360 nan 0.000 0.459 129 A N 1.264 124.104 122.820 0.033 0.000 1.902 129 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 129 A C 2.378 180.012 177.584 0.084 0.000 1.181 129 A CA 1.686 53.746 52.037 0.039 0.000 0.623 129 A CB -0.809 18.212 19.000 0.035 0.000 0.818 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.605 122.289 122.820 0.123 0.000 1.902 130 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 130 A C 2.228 179.857 177.584 0.075 0.000 1.181 130 A CA 1.849 53.971 52.037 0.141 0.000 0.623 130 A CB -0.927 18.165 19.000 0.153 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.443 131 V N 1.075 121.014 119.914 0.041 0.000 2.427 131 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 131 V C 2.481 178.571 176.094 -0.006 0.000 1.051 131 V CA 2.021 64.317 62.300 -0.006 0.000 1.048 131 V CB -0.902 30.917 31.823 -0.006 0.000 0.666 131 V HN 0.738 nan 8.190 nan 0.000 0.456 132 N N 0.323 119.040 118.700 0.029 0.000 2.142 132 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 132 N C 1.889 177.464 175.510 0.109 0.000 1.023 132 N CA 1.375 54.450 53.050 0.042 0.000 0.852 132 N CB -0.069 38.441 38.487 0.039 0.000 0.998 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.824 122.158 121.223 0.185 0.000 2.191 133 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 133 L C 2.471 179.563 176.870 0.370 0.000 1.103 133 L CA 1.075 56.153 54.840 0.397 0.000 0.769 133 L CB -0.343 41.993 42.059 0.462 0.000 0.908 133 L HN 0.185 nan 8.230 nan 0.000 0.438 134 A N -0.412 122.433 122.820 0.042 0.000 2.119 134 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 134 A C 1.316 178.739 177.584 -0.267 0.000 1.153 134 A CA 0.699 52.495 52.037 -0.401 0.000 0.692 134 A CB -0.242 18.258 19.000 -0.833 0.000 0.799 134 A HN 0.272 nan 8.150 nan 0.000 0.458 135 K N 1.833 122.200 120.400 -0.055 0.000 2.502 135 K HA 0.238 4.557 4.320 -0.001 0.000 0.244 135 K C -0.603 176.035 176.600 0.065 0.000 1.249 135 K CA 0.239 56.518 56.287 -0.012 0.000 1.193 135 K CB -0.194 32.291 32.500 -0.024 0.000 1.674 135 K HN 0.500 nan 8.250 nan 0.000 0.302 136 S N -1.175 114.626 115.700 0.169 0.000 2.570 136 S HA 0.282 4.751 4.470 -0.001 0.000 0.270 136 S C 0.516 175.285 174.600 0.282 0.000 1.149 136 S CA -1.188 57.149 58.200 0.229 0.000 0.837 136 S CB 1.980 65.462 63.200 0.471 0.000 1.124 136 S HN 0.472 nan 8.310 nan 0.000 0.465 137 R N -0.126 120.514 120.500 0.234 0.000 2.091 137 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 137 R C 1.886 178.368 176.300 0.305 0.000 1.136 137 R CA 2.103 58.336 56.100 0.220 0.000 0.959 137 R CB -0.495 29.913 30.300 0.180 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.437 138 W N 0.730 122.166 121.300 0.226 0.000 2.302 138 W HA -0.338 4.322 4.660 0.000 0.000 0.320 138 W C 1.867 178.513 176.519 0.212 0.000 1.241 138 W CA 2.071 59.559 57.345 0.240 0.000 1.264 138 W CB -1.109 28.567 29.460 0.360 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.548 121.827 120.300 -0.035 0.000 2.145 139 Y HA -0.244 4.306 4.550 -0.001 0.000 0.286 139 Y C 2.216 178.024 175.900 -0.153 0.000 1.145 139 Y CA 2.780 60.702 58.100 -0.297 0.000 1.148 139 Y CB -0.983 37.419 38.460 -0.096 0.000 0.981 139 Y HN 0.042 nan 8.280 nan 0.000 0.507 140 N N -0.628 118.132 118.700 0.100 0.000 2.244 140 N HA -0.163 4.576 4.740 -0.001 0.000 0.183 140 N C 1.589 177.057 175.510 -0.070 0.000 1.016 140 N CA 1.242 54.298 53.050 0.009 0.000 0.866 140 N CB -0.061 38.486 38.487 0.100 0.000 0.980 140 N HN 0.349 nan 8.380 nan 0.000 0.430 141 Q N -0.507 119.273 119.800 -0.034 0.000 2.163 141 Q HA 0.074 4.414 4.340 -0.001 0.000 0.198 141 Q C 0.412 176.358 176.000 -0.089 0.000 0.954 141 Q CA 1.027 56.812 55.803 -0.029 0.000 0.851 141 Q CB 0.072 28.838 28.738 0.046 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -2.052 112.398 114.554 -0.174 0.000 3.418 142 T HA 0.292 4.641 4.350 -0.001 0.000 0.315 142 T C -2.354 172.116 174.700 -0.385 0.000 1.447 142 T CA -1.511 60.472 62.100 -0.195 0.000 1.641 142 T CB 1.470 70.291 68.868 -0.078 0.000 0.904 142 T HN -0.115 nan 8.240 nan 0.000 0.640 143 P HA -0.086 nan 4.420 nan 0.000 0.216 143 P C 1.274 178.295 177.300 -0.466 0.000 1.153 143 P CA 1.056 63.736 63.100 -0.699 0.000 0.848 143 P CB 0.216 31.538 31.700 -0.631 0.000 0.787 144 N N -0.022 118.507 118.700 -0.285 0.000 2.120 144 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 144 N C 2.031 177.431 175.510 -0.182 0.000 1.024 144 N CA 1.010 53.941 53.050 -0.199 0.000 0.852 144 N CB -0.726 37.677 38.487 -0.139 0.000 1.003 144 N HN 0.194 nan 8.380 nan 0.000 0.424 145 R N 0.964 121.370 120.500 -0.156 0.000 2.073 145 R HA -0.020 4.319 4.340 -0.001 0.000 0.234 145 R C 2.108 178.342 176.300 -0.109 0.000 1.134 145 R CA 1.489 57.544 56.100 -0.074 0.000 0.952 145 R CB -0.291 30.023 30.300 0.025 0.000 0.850 145 R HN 0.152 nan 8.270 nan 0.000 0.433 146 A N 1.340 123.945 122.820 -0.359 0.000 1.883 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 146 A C 2.035 179.471 177.584 -0.247 0.000 1.186 146 A CA 1.861 53.492 52.037 -0.676 0.000 0.624 146 A CB -0.470 17.710 19.000 -1.366 0.000 0.822 146 A HN 0.401 nan 8.150 nan 0.000 0.444 147 K N -0.809 119.486 120.400 -0.175 0.000 2.103 147 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 147 K C 2.320 178.910 176.600 -0.017 0.000 1.048 147 K CA 1.521 57.796 56.287 -0.020 0.000 0.930 147 K CB -0.194 32.281 32.500 -0.043 0.000 0.716 147 K HN 0.416 nan 8.250 nan 0.000 0.444 148 R N 0.343 120.791 120.500 -0.086 0.000 2.092 148 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 148 R C 2.295 178.629 176.300 0.056 0.000 1.119 148 R CA 1.041 57.051 56.100 -0.150 0.000 0.970 148 R CB -0.241 29.779 30.300 -0.466 0.000 0.864 148 R HN 0.015 nan 8.270 nan 0.000 0.440 149 V N 1.256 121.269 119.914 0.165 0.000 2.358 149 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 149 V C 2.245 178.458 176.094 0.200 0.000 1.047 149 V CA 1.555 63.987 62.300 0.220 0.000 1.035 149 V CB -0.347 31.718 31.823 0.404 0.000 0.658 149 V HN 0.260 nan 8.190 nan 0.000 0.452 150 I N 0.194 120.963 120.570 0.332 0.000 2.208 150 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 150 I C 2.527 178.796 176.117 0.254 0.000 1.097 150 I CA 1.913 63.451 61.300 0.397 0.000 1.363 150 I CB -0.541 37.643 38.000 0.307 0.000 1.051 150 I HN 0.319 nan 8.210 nan 0.000 0.413 151 T N -0.264 114.373 114.554 0.138 0.000 2.867 151 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 151 T C 1.866 176.584 174.700 0.029 0.000 1.057 151 T CA 1.842 63.988 62.100 0.076 0.000 1.136 151 T CB -0.246 68.643 68.868 0.035 0.000 0.874 151 T HN 0.376 nan 8.240 nan 0.000 0.466 152 T N 1.360 115.915 114.554 0.002 0.000 2.777 152 T HA 0.043 4.392 4.350 -0.001 0.000 0.266 152 T C 1.575 176.154 174.700 -0.200 0.000 1.040 152 T CA 0.912 62.926 62.100 -0.144 0.000 1.141 152 T CB -0.471 68.280 68.868 -0.196 0.000 0.868 152 T HN 0.391 nan 8.240 nan 0.000 0.444 153 F N 0.997 120.903 119.950 -0.073 0.000 2.186 153 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 153 F C 2.770 178.463 175.800 -0.178 0.000 1.090 153 F CA 0.706 58.638 58.000 -0.114 0.000 1.307 153 F CB -0.070 38.967 39.000 0.062 0.000 1.019 153 F HN -0.036 nan 8.300 nan 0.000 0.489 154 R N 0.229 120.818 120.500 0.149 0.000 2.073 154 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 154 R C 2.212 178.457 176.300 -0.092 0.000 1.134 154 R CA 2.094 58.254 56.100 0.101 0.000 0.952 154 R CB -0.428 29.950 30.300 0.129 0.000 0.850 154 R HN 0.341 nan 8.270 nan 0.000 0.433 155 T N -4.373 110.095 114.554 -0.143 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.351 175.870 174.700 -0.302 0.000 1.073 155 T CA 0.560 62.552 62.100 -0.180 0.000 1.091 155 T CB 0.556 69.363 68.868 -0.102 0.000 0.935 155 T HN 0.411 nan 8.240 nan 0.000 0.488 156 G N 1.792 110.352 108.800 -0.400 0.000 2.153 156 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.252 156 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.252 156 G C 0.264 174.925 174.900 -0.399 0.000 0.994 156 G CA 0.850 45.677 45.100 -0.455 0.000 0.698 156 G HN 1.231 nan 8.290 nan 0.000 0.521 157 T N -4.625 109.729 114.554 -0.334 0.000 2.910 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.287 157 T C 0.354 174.874 174.700 -0.300 0.000 1.050 157 T CA -0.526 61.404 62.100 -0.284 0.000 1.011 157 T CB 1.397 70.212 68.868 -0.088 0.000 1.195 157 T HN 0.277 nan 8.240 nan 0.000 0.540 158 W N 0.314 121.613 121.300 -0.002 0.000 3.325 158 W HA 0.243 4.903 4.660 -0.000 0.000 0.370 158 W C 0.769 177.349 176.519 0.101 0.000 1.169 158 W CA -0.604 56.774 57.345 0.055 0.000 1.874 158 W CB 0.098 29.569 29.460 0.017 0.000 1.076 158 W HN 0.727 nan 8.180 nan 0.000 0.684 159 D N 0.750 121.277 120.400 0.213 0.000 2.190 159 D HA -0.219 4.421 4.640 -0.001 0.000 0.200 159 D C 2.180 178.556 176.300 0.126 0.000 0.992 159 D CA 1.574 55.662 54.000 0.148 0.000 0.854 159 D CB -0.528 40.315 40.800 0.072 0.000 0.936 159 D HN 0.227 nan 8.370 nan 0.000 0.462 160 A N -0.565 122.330 122.820 0.124 0.000 2.121 160 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 160 A C 1.369 178.855 177.584 -0.163 0.000 1.154 160 A CA 0.836 52.847 52.037 -0.042 0.000 0.679 160 A CB -0.479 18.444 19.000 -0.128 0.000 0.795 160 A HN 0.282 nan 8.150 nan 0.000 0.458 161 Y N -0.544 119.820 120.300 0.107 0.000 2.442 161 Y HA 0.222 4.771 4.550 -0.001 0.000 0.250 161 Y C 0.397 176.324 175.900 0.045 0.000 1.113 161 Y CA -0.175 57.974 58.100 0.082 0.000 1.273 161 Y CB 0.417 38.955 38.460 0.131 0.000 1.138 161 Y HN 0.057 nan 8.280 nan 0.000 0.522 162 K N 1.558 122.064 120.400 0.178 0.000 2.339 162 K HA 0.144 4.463 4.320 -0.001 0.000 0.286 162 K C 0.165 176.799 176.600 0.056 0.000 1.050 162 K CA 0.384 56.731 56.287 0.101 0.000 0.956 162 K CB 0.423 32.980 32.500 0.095 0.000 0.990 162 K HN 0.317 nan 8.250 nan 0.000 0.475 163 N N 0.119 118.841 118.700 0.037 0.000 2.488 163 N HA -0.168 4.571 4.740 -0.001 0.000 0.179 163 N C 0.022 175.540 175.510 0.013 0.000 1.661 163 N CA 0.202 53.262 53.050 0.017 0.000 3.255 163 N CB -0.772 37.719 38.487 0.007 0.000 1.440 163 N HN 0.268 nan 8.380 nan 0.000 1.071 164 L N 0.000 121.237 121.223 0.024 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.855 54.840 0.025 0.000 0.813 164 L CB 0.000 42.086 42.059 0.045 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502