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 1g0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TVFRTGTWDA 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 0.000 175.739 176.300 -0.935 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.724 32.600 -1.460 0.000 1.302 2 N N 1.527 119.759 118.700 -0.779 0.000 3.020 2 N HA 0.445 5.184 4.740 -0.001 0.000 0.248 2 N C -0.176 175.169 175.510 -0.276 0.000 1.480 2 N CA -0.620 52.200 53.050 -0.383 0.000 0.874 2 N CB 0.299 38.736 38.487 -0.082 0.000 1.433 2 N HN 0.651 nan 8.380 nan 0.000 0.530 3 I N -0.318 120.207 120.570 -0.076 0.000 2.264 3 I HA -0.021 4.148 4.170 -0.001 0.000 0.248 3 I C 1.064 177.038 176.117 -0.239 0.000 1.111 3 I CA 1.484 62.688 61.300 -0.161 0.000 1.382 3 I CB -0.467 37.394 38.000 -0.232 0.000 1.060 3 I HN 0.603 nan 8.210 nan 0.000 0.418 4 F N 0.810 120.687 119.950 -0.122 0.000 2.146 4 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 4 F C 2.496 178.344 175.800 0.080 0.000 1.096 4 F CA 1.654 59.630 58.000 -0.040 0.000 1.275 4 F CB -0.636 38.307 39.000 -0.095 0.000 1.008 4 F HN 0.086 nan 8.300 nan 0.000 0.480 5 E N -0.088 120.188 120.200 0.128 0.000 2.106 5 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 5 E C 2.196 178.754 176.600 -0.070 0.000 0.984 5 E CA 1.144 57.547 56.400 0.006 0.000 0.806 5 E CB -0.251 29.375 29.700 -0.123 0.000 0.750 5 E HN 0.416 nan 8.360 nan 0.000 0.458 6 M N 0.741 120.220 119.600 -0.201 0.000 2.065 6 M HA -0.202 4.277 4.480 -0.001 0.000 0.259 6 M C 2.109 178.349 176.300 -0.101 0.000 1.069 6 M CA 1.596 56.710 55.300 -0.309 0.000 1.110 6 M CB -0.031 32.337 32.600 -0.387 0.000 1.328 6 M HN 0.124 nan 8.290 nan 0.000 0.405 7 L N -0.267 120.916 121.223 -0.066 0.000 2.141 7 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 7 L C 2.620 179.447 176.870 -0.072 0.000 1.094 7 L CA 0.983 55.775 54.840 -0.081 0.000 0.763 7 L CB -0.604 41.331 42.059 -0.206 0.000 0.908 7 L HN 0.339 nan 8.230 nan 0.000 0.437 8 R N 0.863 121.354 120.500 -0.014 0.000 2.096 8 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 8 R C 1.981 178.257 176.300 -0.040 0.000 1.127 8 R CA 1.594 57.630 56.100 -0.106 0.000 0.968 8 R CB -0.506 29.786 30.300 -0.014 0.000 0.861 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 I N 0.365 120.952 120.570 0.029 0.000 2.202 9 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 9 I C 1.458 177.626 176.117 0.085 0.000 1.091 9 I CA 1.554 62.902 61.300 0.079 0.000 1.368 9 I CB -0.282 37.829 38.000 0.185 0.000 1.058 9 I HN 0.182 nan 8.210 nan 0.000 0.410 10 D N 0.383 120.858 120.400 0.125 0.000 2.144 10 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 10 D C 2.059 178.405 176.300 0.077 0.000 0.978 10 D CA 1.089 55.163 54.000 0.122 0.000 0.833 10 D CB -0.048 40.859 40.800 0.178 0.000 0.961 10 D HN 0.336 nan 8.370 nan 0.000 0.470 11 E N -0.081 120.141 120.200 0.037 0.000 2.364 11 E HA 0.222 4.572 4.350 -0.001 0.000 0.196 11 E C 1.370 177.974 176.600 0.007 0.000 0.990 11 E CA 0.476 56.910 56.400 0.057 0.000 0.886 11 E CB 0.744 30.479 29.700 0.058 0.000 0.866 11 E HN 0.190 nan 8.360 nan 0.000 0.493 12 G N 1.582 110.356 108.800 -0.045 0.000 2.741 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G C -0.934 173.908 174.900 -0.098 0.000 1.364 12 G CA -0.118 44.938 45.100 -0.074 0.000 0.866 12 G HN 0.194 nan 8.290 nan 0.000 0.555 13 L N -0.315 120.848 121.223 -0.101 0.000 2.476 13 L HA 0.869 5.208 4.340 -0.001 0.000 0.269 13 L C -0.193 176.628 176.870 -0.083 0.000 0.965 13 L CA -0.613 54.181 54.840 -0.078 0.000 0.845 13 L CB 1.775 43.793 42.059 -0.068 0.000 1.259 13 L HN 0.821 nan 8.230 nan 0.000 0.403 14 R N 5.070 125.541 120.500 -0.047 0.000 2.575 14 R HA 0.517 4.857 4.340 -0.001 0.000 0.293 14 R C 0.026 176.374 176.300 0.079 0.000 0.983 14 R CA -0.708 55.361 56.100 -0.052 0.000 0.887 14 R CB 1.959 32.094 30.300 -0.274 0.000 1.184 14 R HN 0.728 nan 8.270 nan 0.000 0.445 15 L N 1.340 122.598 121.223 0.058 0.000 2.592 15 L HA 0.180 4.519 4.340 -0.001 0.000 0.227 15 L C 0.400 177.325 176.870 0.091 0.000 1.127 15 L CA 0.300 55.183 54.840 0.071 0.000 0.884 15 L CB -0.143 41.940 42.059 0.040 0.000 1.065 15 L HN 0.313 nan 8.230 nan 0.000 0.457 16 K N 0.833 121.307 120.400 0.122 0.000 2.318 16 K HA 0.431 4.750 4.320 -0.001 0.000 0.249 16 K C -0.436 176.293 176.600 0.215 0.000 0.942 16 K CA -0.611 55.753 56.287 0.128 0.000 0.808 16 K CB 1.243 33.800 32.500 0.095 0.000 1.189 16 K HN -0.110 nan 8.250 nan 0.000 0.428 17 I N 5.024 125.691 120.570 0.161 0.000 2.845 17 I HA -0.028 4.142 4.170 -0.001 0.000 0.296 17 I C -0.106 176.180 176.117 0.281 0.000 1.216 17 I CA 0.684 62.084 61.300 0.166 0.000 1.438 17 I CB -0.167 37.871 38.000 0.063 0.000 1.342 17 I HN 0.691 nan 8.210 nan 0.000 0.577 18 Y N 4.348 124.750 120.300 0.171 0.000 2.715 18 Y HA 0.641 5.190 4.550 -0.001 0.000 0.331 18 Y C -1.205 174.791 175.900 0.159 0.000 1.197 18 Y CA -1.530 56.660 58.100 0.150 0.000 1.079 18 Y CB 0.985 39.497 38.460 0.087 0.000 1.298 18 Y HN 0.226 nan 8.280 nan 0.000 0.477 19 K N 2.115 122.612 120.400 0.161 0.000 2.206 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.264 19 K C -1.018 175.627 176.600 0.075 0.000 0.967 19 K CA -0.834 55.426 56.287 -0.045 0.000 0.844 19 K CB 1.376 33.811 32.500 -0.109 0.000 1.099 19 K HN 0.833 nan 8.250 nan 0.000 0.441 20 D N 0.675 121.048 120.400 -0.045 0.000 2.398 20 D HA -0.075 4.565 4.640 -0.001 0.000 0.264 20 D C 1.179 177.484 176.300 0.009 0.000 1.263 20 D CA -0.130 53.913 54.000 0.071 0.000 1.037 20 D CB -0.051 40.783 40.800 0.057 0.000 1.101 20 D HN 0.558 nan 8.370 nan 0.000 0.551 21 T N -3.064 111.506 114.554 0.026 0.000 2.929 21 T HA -0.132 4.217 4.350 -0.001 0.000 0.271 21 T C 1.065 175.704 174.700 -0.101 0.000 1.085 21 T CA 0.905 62.995 62.100 -0.016 0.000 1.125 21 T CB -0.245 68.634 68.868 0.018 0.000 0.874 21 T HN 0.398 nan 8.240 nan 0.000 0.494 22 E N 0.974 121.052 120.200 -0.204 0.000 2.479 22 E HA 0.246 4.595 4.350 -0.001 0.000 0.193 22 E C 1.618 177.832 176.600 -0.643 0.000 1.049 22 E CA 0.556 56.703 56.400 -0.420 0.000 0.870 22 E CB 0.054 29.424 29.700 -0.551 0.000 0.944 22 E HN 0.744 nan 8.360 nan 0.000 0.492 23 G N 1.169 109.693 108.800 -0.460 0.000 2.132 23 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.234 23 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.234 23 G C -0.132 174.501 174.900 -0.445 0.000 0.989 23 G CA -0.074 44.789 45.100 -0.395 0.000 0.676 23 G HN 0.297 nan 8.290 nan 0.000 0.522 24 Y N -0.617 119.566 120.300 -0.194 0.000 2.310 24 Y HA 0.555 5.104 4.550 -0.001 0.000 0.326 24 Y C 1.020 176.757 175.900 -0.273 0.000 1.151 24 Y CA -1.410 56.551 58.100 -0.233 0.000 1.195 24 Y CB 0.803 39.189 38.460 -0.122 0.000 1.210 24 Y HN 0.169 nan 8.280 nan 0.000 0.483 25 Y N 1.839 122.191 120.300 0.087 0.000 2.620 25 Y HA 0.118 4.667 4.550 -0.001 0.000 0.330 25 Y C 0.526 176.339 175.900 -0.145 0.000 1.186 25 Y CA 0.486 58.554 58.100 -0.053 0.000 1.467 25 Y CB 0.498 38.945 38.460 -0.021 0.000 1.262 25 Y HN 0.555 nan 8.280 nan 0.000 0.550 26 T N 4.438 118.879 114.554 -0.188 0.000 2.841 26 T HA 0.671 5.020 4.350 -0.001 0.000 0.296 26 T C -1.398 173.077 174.700 -0.375 0.000 1.166 26 T CA -0.734 61.162 62.100 -0.341 0.000 1.007 26 T CB 2.097 70.604 68.868 -0.602 0.000 1.253 26 T HN 0.531 nan 8.240 nan 0.000 0.511 27 I N -0.560 119.975 120.570 -0.058 0.000 3.093 27 I HA 0.570 4.740 4.170 -0.001 0.000 0.308 27 I C 0.484 176.789 176.117 0.313 0.000 1.303 27 I CA 0.416 61.831 61.300 0.193 0.000 0.975 27 I CB 1.598 39.692 38.000 0.157 0.000 1.286 27 I HN 0.944 nan 8.210 nan 0.000 0.459 28 G N 4.584 113.567 108.800 0.305 0.000 2.531 28 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.274 28 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.274 28 G C -0.100 174.908 174.900 0.180 0.000 1.159 28 G CA 0.302 45.520 45.100 0.197 0.000 0.969 28 G HN 0.754 nan 8.290 nan 0.000 0.554 29 I N 2.813 123.443 120.570 0.101 0.000 2.234 29 I HA 0.462 4.631 4.170 -0.001 0.000 0.287 29 I C 1.473 177.713 176.117 0.206 0.000 1.131 29 I CA 0.985 62.263 61.300 -0.038 0.000 1.335 29 I CB 0.101 37.750 38.000 -0.585 0.000 1.511 29 I HN 1.797 nan 8.210 nan 0.000 0.588 30 G N 2.702 111.691 108.800 0.316 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 0.244 175.308 174.900 0.274 0.000 1.008 30 G CA 0.011 45.337 45.100 0.378 0.000 0.724 30 G HN 0.716 nan 8.290 nan 0.000 0.514 31 H N -0.156 119.012 119.070 0.163 0.000 2.934 31 H HA 0.503 5.058 4.556 -0.001 0.000 0.273 31 H C 0.730 176.057 175.328 -0.002 0.000 1.121 31 H CA -0.697 55.387 56.048 0.060 0.000 1.451 31 H CB 0.310 30.128 29.762 0.093 0.000 1.469 31 H HN 0.380 nan 8.280 nan 0.000 0.476 32 L N 5.602 126.560 121.223 -0.442 0.000 2.455 32 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 32 L C -0.176 176.494 176.870 -0.333 0.000 1.174 32 L CA 0.508 55.171 54.840 -0.296 0.000 0.869 32 L CB 0.260 42.178 42.059 -0.235 0.000 1.130 32 L HN 0.867 nan 8.230 nan 0.000 0.474 33 L N 2.988 124.142 121.223 -0.116 0.000 2.269 33 L HA 0.266 4.605 4.340 -0.001 0.000 0.200 33 L C 0.743 177.590 176.870 -0.039 0.000 1.069 33 L CA 0.657 55.480 54.840 -0.028 0.000 0.804 33 L CB 0.072 42.164 42.059 0.056 0.000 0.987 33 L HN 0.792 nan 8.230 nan 0.000 0.468 34 T N -1.824 112.715 114.554 -0.024 0.000 2.886 34 T HA 0.196 4.546 4.350 -0.001 0.000 0.330 34 T C -0.323 174.307 174.700 -0.117 0.000 1.488 34 T CA -0.624 61.445 62.100 -0.052 0.000 1.054 34 T CB 1.620 70.500 68.868 0.020 0.000 1.348 34 T HN -0.034 nan 8.240 nan 0.000 0.489 35 K N 1.071 121.312 120.400 -0.266 0.000 2.393 35 K HA 0.176 4.495 4.320 -0.001 0.000 0.193 35 K C 0.954 177.471 176.600 -0.140 0.000 1.026 35 K CA -0.043 55.920 56.287 -0.540 0.000 1.064 35 K CB 0.334 32.416 32.500 -0.696 0.000 0.833 35 K HN 0.492 nan 8.250 nan 0.000 0.521 36 S N 1.770 117.460 115.700 -0.017 0.000 2.576 36 S HA 0.111 4.580 4.470 -0.001 0.000 0.276 36 S C -1.841 172.867 174.600 0.181 0.000 1.339 36 S CA -1.314 56.926 58.200 0.067 0.000 1.039 36 S CB 0.785 64.016 63.200 0.051 0.000 0.902 36 S HN -0.068 nan 8.310 nan 0.000 0.516 37 P HA 0.103 nan 4.420 nan 0.000 0.245 37 P C 0.010 177.488 177.300 0.296 0.000 1.212 37 P CA 0.235 63.449 63.100 0.191 0.000 0.774 37 P CB -0.033 31.733 31.700 0.109 0.000 0.999 38 S N 0.186 116.026 115.700 0.233 0.000 2.457 38 S HA 0.224 4.693 4.470 -0.001 0.000 0.289 38 S C 0.981 175.579 174.600 -0.003 0.000 1.163 38 S CA -0.709 57.573 58.200 0.136 0.000 1.078 38 S CB 0.356 63.589 63.200 0.055 0.000 0.987 38 S HN -0.140 nan 8.310 nan 0.000 0.482 39 L N 5.823 126.957 121.223 -0.149 0.000 2.131 39 L HA -0.014 4.326 4.340 -0.001 0.000 0.210 39 L C 1.921 178.615 176.870 -0.293 0.000 1.092 39 L CA 1.797 56.336 54.840 -0.502 0.000 0.759 39 L CB -0.671 41.196 42.059 -0.320 0.000 0.903 39 L HN 0.696 nan 8.230 nan 0.000 0.435 40 N N 0.040 118.656 118.700 -0.140 0.000 2.106 40 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 40 N C 1.860 177.319 175.510 -0.084 0.000 1.029 40 N CA 1.502 54.496 53.050 -0.093 0.000 0.848 40 N CB -0.405 38.054 38.487 -0.048 0.000 1.007 40 N HN 0.487 nan 8.380 nan 0.000 0.423 41 A N 1.201 123.982 122.820 -0.064 0.000 1.940 41 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 41 A C 2.381 179.931 177.584 -0.058 0.000 1.176 41 A CA 2.009 54.022 52.037 -0.039 0.000 0.631 41 A CB -0.727 18.270 19.000 -0.007 0.000 0.814 41 A HN 0.341 nan 8.150 nan 0.000 0.446 42 A N -0.356 122.390 122.820 -0.125 0.000 1.898 42 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 42 A C 2.108 179.625 177.584 -0.111 0.000 1.181 42 A CA 1.788 53.741 52.037 -0.140 0.000 0.620 42 A CB -0.396 18.378 19.000 -0.376 0.000 0.819 42 A HN 0.533 nan 8.150 nan 0.000 0.442 43 K N -0.272 120.048 120.400 -0.134 0.000 2.097 43 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 43 K C 2.438 179.012 176.600 -0.045 0.000 1.050 43 K CA 1.342 57.580 56.287 -0.081 0.000 0.938 43 K CB -0.172 32.280 32.500 -0.080 0.000 0.718 43 K HN 0.492 nan 8.250 nan 0.000 0.442 44 S N 0.991 116.665 115.700 -0.043 0.000 2.368 44 S HA -0.148 4.321 4.470 -0.001 0.000 0.224 44 S C 1.816 176.409 174.600 -0.011 0.000 1.029 44 S CA 1.125 59.310 58.200 -0.024 0.000 0.988 44 S CB -0.080 63.107 63.200 -0.022 0.000 0.838 44 S HN 0.180 nan 8.310 nan 0.000 0.462 45 E N 0.856 121.051 120.200 -0.008 0.000 2.106 45 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 45 E C 2.066 178.682 176.600 0.027 0.000 0.984 45 E CA 0.786 57.194 56.400 0.013 0.000 0.806 45 E CB -0.599 29.113 29.700 0.020 0.000 0.750 45 E HN 0.496 nan 8.360 nan 0.000 0.458 46 L N 1.996 123.231 121.223 0.019 0.000 2.012 46 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 46 L C 1.545 178.420 176.870 0.008 0.000 1.073 46 L CA 1.972 56.826 54.840 0.024 0.000 0.748 46 L CB -0.582 41.485 42.059 0.013 0.000 0.891 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.272 120.128 120.400 -0.000 0.000 2.123 47 D HA -0.247 4.392 4.640 -0.001 0.000 0.196 47 D C 2.137 178.437 176.300 -0.001 0.000 0.992 47 D CA 1.656 55.655 54.000 -0.003 0.000 0.833 47 D CB -0.151 40.646 40.800 -0.006 0.000 0.954 47 D HN 0.458 nan 8.370 nan 0.000 0.455 48 K N 0.665 121.066 120.400 0.002 0.000 2.097 48 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 48 K C 1.914 178.518 176.600 0.005 0.000 1.049 48 K CA 1.310 57.600 56.287 0.004 0.000 0.933 48 K CB -0.010 32.495 32.500 0.007 0.000 0.717 48 K HN 0.033 nan 8.250 nan 0.000 0.442 49 A N 0.963 123.788 122.820 0.008 0.000 1.929 49 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 49 A C 1.953 179.520 177.584 -0.028 0.000 1.176 49 A CA 0.956 52.989 52.037 -0.006 0.000 0.628 49 A CB -0.211 18.785 19.000 -0.007 0.000 0.816 49 A HN 0.306 nan 8.150 nan 0.000 0.444 50 I N -1.440 119.117 120.570 -0.022 0.000 3.035 50 I HA 0.113 4.282 4.170 -0.001 0.000 0.271 50 I C 1.712 177.823 176.117 -0.010 0.000 1.190 50 I CA 1.411 62.700 61.300 -0.019 0.000 1.472 50 I CB -1.312 36.680 38.000 -0.013 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.992 111.788 108.800 -0.006 0.000 2.165 51 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 51 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 51 G C 0.299 175.197 174.900 -0.003 0.000 1.035 51 G CA 0.412 45.510 45.100 -0.004 0.000 0.744 51 G HN 0.617 nan 8.290 nan 0.000 0.501 52 R N -2.172 118.326 120.500 -0.003 0.000 2.741 52 R HA 0.473 4.812 4.340 -0.001 0.000 0.276 52 R C -1.204 175.095 176.300 -0.003 0.000 1.028 52 R CA -0.962 55.136 56.100 -0.002 0.000 0.865 52 R CB 0.156 30.456 30.300 -0.001 0.000 1.268 52 R HN 0.039 nan 8.270 nan 0.000 0.475 53 N N 0.529 119.227 118.700 -0.003 0.000 2.402 53 N HA 0.067 4.806 4.740 -0.001 0.000 0.252 53 N C 0.672 176.181 175.510 -0.002 0.000 1.118 53 N CA 0.306 53.354 53.050 -0.004 0.000 0.945 53 N CB 1.393 39.878 38.487 -0.004 0.000 1.147 53 N HN 0.670 nan 8.380 nan 0.000 0.495 54 T N -0.070 114.482 114.554 -0.003 0.000 3.044 54 T HA -0.052 4.297 4.350 -0.001 0.000 0.255 54 T C 0.922 175.622 174.700 0.000 0.000 1.073 54 T CA 0.462 62.562 62.100 0.000 0.000 1.125 54 T CB -0.190 68.680 68.868 0.003 0.000 0.908 54 T HN 0.711 nan 8.240 nan 0.000 0.480 55 N N 1.472 120.169 118.700 -0.005 0.000 2.829 55 N HA -0.242 4.497 4.740 -0.001 0.000 0.250 55 N C 1.085 176.594 175.510 -0.003 0.000 1.090 55 N CA 1.280 54.327 53.050 -0.005 0.000 0.781 55 N CB -1.907 36.580 38.487 -0.001 0.000 1.124 55 N HN 1.376 nan 8.380 nan 0.000 0.559 56 G N -1.767 107.030 108.800 -0.004 0.000 2.168 56 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.263 56 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.263 56 G C -0.054 174.861 174.900 0.025 0.000 0.977 56 G CA 0.700 45.801 45.100 0.002 0.000 0.659 56 G HN 0.950 nan 8.290 nan 0.000 0.533 57 V N 1.657 121.585 119.914 0.023 0.000 2.604 57 V HA 0.794 4.913 4.120 -0.001 0.000 0.305 57 V C 0.505 176.616 176.094 0.028 0.000 1.043 57 V CA -0.408 61.911 62.300 0.032 0.000 0.888 57 V CB 1.868 33.706 31.823 0.025 0.000 0.995 57 V HN 0.691 nan 8.190 nan 0.000 0.429 58 I N 0.907 121.498 120.570 0.035 0.000 3.108 58 I HA 0.892 5.061 4.170 -0.001 0.000 0.312 58 I C 0.242 176.376 176.117 0.027 0.000 1.095 58 I CA -0.606 60.711 61.300 0.028 0.000 1.000 58 I CB 2.507 40.526 38.000 0.031 0.000 1.229 58 I HN 0.654 nan 8.210 nan 0.000 0.454 59 T N -0.977 113.590 114.554 0.022 0.000 2.862 59 T HA 0.333 4.682 4.350 -0.001 0.000 0.276 59 T C 0.747 175.462 174.700 0.024 0.000 0.974 59 T CA -0.450 61.662 62.100 0.020 0.000 0.966 59 T CB 1.737 70.613 68.868 0.014 0.000 1.072 59 T HN 0.880 nan 8.240 nan 0.000 0.538 60 K N 0.067 120.479 120.400 0.021 0.000 2.057 60 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 60 K C 1.633 178.253 176.600 0.032 0.000 1.049 60 K CA 1.787 58.089 56.287 0.024 0.000 0.931 60 K CB -0.432 32.078 32.500 0.016 0.000 0.714 60 K HN 0.650 nan 8.250 nan 0.000 0.440 61 D N 0.392 120.807 120.400 0.024 0.000 2.117 61 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 61 D C 1.595 177.915 176.300 0.033 0.000 0.987 61 D CA 1.292 55.308 54.000 0.025 0.000 0.829 61 D CB 0.119 40.928 40.800 0.014 0.000 0.961 61 D HN 0.315 nan 8.370 nan 0.000 0.460 62 E N -0.068 120.149 120.200 0.027 0.000 2.072 62 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 62 E C 2.087 178.710 176.600 0.038 0.000 0.985 62 E CA 0.884 57.297 56.400 0.023 0.000 0.801 62 E CB -0.068 29.640 29.700 0.014 0.000 0.750 62 E HN 0.232 nan 8.360 nan 0.000 0.452 63 A N 1.338 124.189 122.820 0.051 0.000 1.902 63 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 63 A C 1.909 179.575 177.584 0.136 0.000 1.181 63 A CA 1.587 53.670 52.037 0.076 0.000 0.623 63 A CB -0.425 18.613 19.000 0.065 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.717 119.565 120.200 0.137 0.000 2.150 64 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 64 E C 2.057 178.781 176.600 0.206 0.000 0.985 64 E CA 1.193 57.723 56.400 0.218 0.000 0.814 64 E CB -0.064 29.722 29.700 0.143 0.000 0.752 64 E HN 0.664 nan 8.360 nan 0.000 0.466 65 K N 0.857 121.327 120.400 0.117 0.000 2.057 65 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 65 K C 2.064 178.724 176.600 0.100 0.000 1.050 65 K CA 0.736 57.073 56.287 0.083 0.000 0.935 65 K CB 0.037 32.560 32.500 0.039 0.000 0.715 65 K HN 0.083 nan 8.250 nan 0.000 0.439 66 L N 0.299 121.570 121.223 0.081 0.000 2.083 66 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 66 L C 2.360 179.377 176.870 0.245 0.000 1.083 66 L CA 1.266 56.128 54.840 0.036 0.000 0.752 66 L CB -0.438 41.539 42.059 -0.136 0.000 0.899 66 L HN 0.267 nan 8.230 nan 0.000 0.433 67 F N 0.864 120.907 119.950 0.155 0.000 2.075 67 F HA -0.288 4.238 4.527 -0.001 0.000 0.297 67 F C 2.573 178.561 175.800 0.313 0.000 1.113 67 F CA 1.321 59.487 58.000 0.277 0.000 1.218 67 F CB -0.052 39.100 39.000 0.253 0.000 0.984 67 F HN 0.157 nan 8.300 nan 0.000 0.472 68 N N 0.560 119.396 118.700 0.226 0.000 2.104 68 N HA -0.234 4.505 4.740 -0.001 0.000 0.190 68 N C 1.709 177.296 175.510 0.129 0.000 1.024 68 N CA 1.780 54.920 53.050 0.150 0.000 0.853 68 N CB -0.491 38.048 38.487 0.087 0.000 1.008 68 N HN 0.549 nan 8.380 nan 0.000 0.424 69 Q N 0.331 120.208 119.800 0.128 0.000 2.084 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.191 177.262 176.000 0.119 0.000 0.978 69 Q CA 1.088 56.951 55.803 0.101 0.000 0.844 69 Q CB 0.003 28.788 28.738 0.079 0.000 0.898 69 Q HN 0.317 nan 8.270 nan 0.000 0.426 70 D N -0.143 120.376 120.400 0.198 0.000 2.144 70 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 70 D C 1.945 178.376 176.300 0.219 0.000 0.978 70 D CA 0.825 54.951 54.000 0.211 0.000 0.833 70 D CB -0.048 40.946 40.800 0.324 0.000 0.961 70 D HN 0.047 nan 8.370 nan 0.000 0.470 71 V N 0.959 120.975 119.914 0.169 0.000 2.358 71 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 71 V C 2.101 178.185 176.094 -0.017 0.000 1.047 71 V CA 1.634 63.928 62.300 -0.010 0.000 1.035 71 V CB -0.414 31.108 31.823 -0.501 0.000 0.658 71 V HN 0.062 nan 8.190 nan 0.000 0.452 72 D N 0.407 120.814 120.400 0.013 0.000 2.104 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 72 D C 2.145 178.448 176.300 0.005 0.000 0.994 72 D CA 1.734 55.744 54.000 0.017 0.000 0.830 72 D CB -0.190 40.634 40.800 0.041 0.000 0.959 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 A N 0.288 123.120 122.820 0.019 0.000 1.933 73 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 73 A C 2.324 179.898 177.584 -0.017 0.000 1.175 73 A CA 2.213 54.250 52.037 -0.000 0.000 0.628 73 A CB -0.925 18.076 19.000 0.003 0.000 0.814 73 A HN 0.305 nan 8.150 nan 0.000 0.444 74 A N -0.478 122.345 122.820 0.005 0.000 1.877 74 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 74 A C 2.236 179.785 177.584 -0.058 0.000 1.186 74 A CA 1.833 53.871 52.037 0.002 0.000 0.620 74 A CB -0.986 18.074 19.000 0.100 0.000 0.822 74 A HN 0.394 nan 8.150 nan 0.000 0.443 75 V N 0.065 119.936 119.914 -0.072 0.000 2.295 75 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 75 V C 2.632 178.628 176.094 -0.163 0.000 1.049 75 V CA 2.359 64.569 62.300 -0.151 0.000 1.024 75 V CB -0.873 30.886 31.823 -0.106 0.000 0.648 75 V HN 0.540 nan 8.190 nan 0.000 0.447 76 R N 0.249 120.693 120.500 -0.093 0.000 2.120 76 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 76 R C 2.448 178.698 176.300 -0.083 0.000 1.123 76 R CA 1.340 57.393 56.100 -0.078 0.000 0.975 76 R CB -0.780 29.494 30.300 -0.043 0.000 0.866 76 R HN 0.598 nan 8.270 nan 0.000 0.446 77 G N 1.032 109.786 108.800 -0.078 0.000 2.408 77 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 77 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 77 G C 1.431 176.278 174.900 -0.089 0.000 1.150 77 G CA 0.480 45.538 45.100 -0.069 0.000 0.776 77 G HN 0.154 nan 8.290 nan 0.000 0.542 78 I N 0.426 120.914 120.570 -0.138 0.000 2.179 78 I HA -0.118 4.051 4.170 -0.001 0.000 0.242 78 I C 2.546 178.562 176.117 -0.168 0.000 1.088 78 I CA 0.808 62.003 61.300 -0.176 0.000 1.357 78 I CB -0.138 37.657 38.000 -0.341 0.000 1.051 78 I HN 0.109 nan 8.210 nan 0.000 0.409 79 L N -0.134 120.971 121.223 -0.197 0.000 2.362 79 L HA -0.125 4.214 4.340 -0.001 0.000 0.219 79 L C 2.288 179.119 176.870 -0.064 0.000 1.134 79 L CA 0.936 55.699 54.840 -0.127 0.000 0.807 79 L CB -0.444 41.544 42.059 -0.117 0.000 0.927 79 L HN 0.150 nan 8.230 nan 0.000 0.447 80 R N -0.632 119.831 120.500 -0.061 0.000 2.312 80 R HA 0.078 4.417 4.340 -0.001 0.000 0.205 80 R C 0.704 176.987 176.300 -0.028 0.000 0.904 80 R CA -0.146 55.932 56.100 -0.036 0.000 1.052 80 R CB 0.181 30.460 30.300 -0.034 0.000 1.014 80 R HN 0.170 nan 8.270 nan 0.000 0.503 81 N N 0.416 119.096 118.700 -0.033 0.000 2.419 81 N HA 0.067 4.806 4.740 -0.001 0.000 0.264 81 N C 0.489 175.994 175.510 -0.008 0.000 1.031 81 N CA 0.114 53.151 53.050 -0.020 0.000 0.951 81 N CB 1.693 40.166 38.487 -0.024 0.000 1.101 81 N HN 0.070 nan 8.380 nan 0.000 0.488 82 A N 4.496 127.314 122.820 -0.003 0.000 1.978 82 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 82 A C 1.790 179.380 177.584 0.010 0.000 1.170 82 A CA 1.534 53.574 52.037 0.004 0.000 0.636 82 A CB -0.026 18.976 19.000 0.003 0.000 0.810 82 A HN 0.716 nan 8.150 nan 0.000 0.448 83 K N -0.487 119.920 120.400 0.010 0.000 2.211 83 K HA 0.263 4.582 4.320 -0.001 0.000 0.201 83 K C 1.607 178.222 176.600 0.024 0.000 1.052 83 K CA 0.645 56.943 56.287 0.017 0.000 0.973 83 K CB -0.194 32.317 32.500 0.018 0.000 0.766 83 K HN 0.464 nan 8.250 nan 0.000 0.466 84 L N 0.440 121.675 121.223 0.020 0.000 2.162 84 L HA 0.061 4.400 4.340 -0.001 0.000 0.205 84 L C 2.359 179.266 176.870 0.062 0.000 1.086 84 L CA 0.695 55.555 54.840 0.033 0.000 0.778 84 L CB -0.290 41.772 42.059 0.005 0.000 0.928 84 L HN 0.087 nan 8.230 nan 0.000 0.446 85 K N 0.771 121.192 120.400 0.036 0.000 2.034 85 K HA -0.195 4.124 4.320 -0.001 0.000 0.214 85 K C -0.555 176.112 176.600 0.111 0.000 1.051 85 K CA 1.973 58.296 56.287 0.061 0.000 0.931 85 K CB -0.814 31.703 32.500 0.028 0.000 0.715 85 K HN 0.173 nan 8.250 nan 0.000 0.446 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.385 178.738 177.300 0.087 0.000 1.149 86 P CA 0.950 64.094 63.100 0.072 0.000 0.817 86 P CB 0.022 31.748 31.700 0.043 0.000 0.785 87 V N -1.072 118.901 119.914 0.099 0.000 2.270 87 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 87 V C 2.445 178.630 176.094 0.152 0.000 1.043 87 V CA 1.673 64.037 62.300 0.106 0.000 1.014 87 V CB -1.556 30.322 31.823 0.091 0.000 0.645 87 V HN -0.006 nan 8.190 nan 0.000 0.447 88 Y N 1.434 121.764 120.300 0.050 0.000 2.114 88 Y HA -0.302 4.246 4.550 -0.003 0.000 0.282 88 Y C 2.424 178.355 175.900 0.051 0.000 1.165 88 Y CA 2.186 60.319 58.100 0.055 0.000 1.148 88 Y CB -0.225 38.257 38.460 0.037 0.000 0.972 88 Y HN 0.304 nan 8.280 nan 0.000 0.504 89 D N -0.850 119.661 120.400 0.185 0.000 2.218 89 D HA -0.160 4.479 4.640 -0.001 0.000 0.204 89 D C 2.362 178.675 176.300 0.022 0.000 0.976 89 D CA 1.545 55.597 54.000 0.088 0.000 0.853 89 D CB -0.402 40.461 40.800 0.105 0.000 0.939 89 D HN 0.487 nan 8.370 nan 0.000 0.481 90 S N -0.590 115.134 115.700 0.039 0.000 2.489 90 S HA 0.013 4.483 4.470 -0.001 0.000 0.228 90 S C 1.025 175.654 174.600 0.049 0.000 0.995 90 S CA -0.098 58.126 58.200 0.040 0.000 0.934 90 S CB -0.138 63.091 63.200 0.048 0.000 0.771 90 S HN 0.085 nan 8.310 nan 0.000 0.522 91 L N 2.897 124.127 121.223 0.011 0.000 2.421 91 L HA 0.377 4.716 4.340 -0.001 0.000 0.263 91 L C 0.587 177.417 176.870 -0.067 0.000 1.122 91 L CA -0.923 53.929 54.840 0.019 0.000 0.804 91 L CB 0.496 42.550 42.059 -0.008 0.000 1.150 91 L HN 0.382 nan 8.230 nan 0.000 0.457 92 D N 0.984 121.349 120.400 -0.058 0.000 2.398 92 D HA 0.107 4.746 4.640 -0.001 0.000 0.247 92 D C 0.734 176.940 176.300 -0.157 0.000 1.227 92 D CA -0.176 53.767 54.000 -0.096 0.000 0.980 92 D CB 1.437 42.180 40.800 -0.096 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.660 123.402 122.820 -0.130 0.000 1.933 93 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 93 A C 2.361 179.850 177.584 -0.159 0.000 1.175 93 A CA 1.515 53.481 52.037 -0.118 0.000 0.628 93 A CB -0.880 18.099 19.000 -0.036 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.444 94 V N 0.010 119.771 119.914 -0.256 0.000 2.307 94 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 94 V C 2.574 178.335 176.094 -0.555 0.000 1.045 94 V CA 2.193 64.174 62.300 -0.531 0.000 1.024 94 V CB -0.856 30.523 31.823 -0.739 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.226 120.020 120.500 -0.424 0.000 2.120 95 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 95 R C 2.498 178.657 176.300 -0.235 0.000 1.123 95 R CA 1.142 57.026 56.100 -0.358 0.000 0.975 95 R CB -0.351 29.838 30.300 -0.185 0.000 0.866 95 R HN 0.477 nan 8.270 nan 0.000 0.446 96 R N 0.420 120.792 120.500 -0.214 0.000 2.096 96 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 96 R C 2.331 178.609 176.300 -0.038 0.000 1.127 96 R CA 1.363 57.355 56.100 -0.180 0.000 0.968 96 R CB -0.329 29.715 30.300 -0.425 0.000 0.861 96 R HN 0.212 nan 8.270 nan 0.000 0.440 97 A N 1.140 123.890 122.820 -0.116 0.000 1.902 97 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 97 A C 2.353 179.852 177.584 -0.141 0.000 1.181 97 A CA 1.706 53.709 52.037 -0.058 0.000 0.623 97 A CB -0.609 18.426 19.000 0.058 0.000 0.818 97 A HN 0.406 nan 8.150 nan 0.000 0.443 98 A N -0.683 121.925 122.820 -0.354 0.000 1.933 98 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 98 A C 2.120 179.549 177.584 -0.258 0.000 1.175 98 A CA 1.712 53.433 52.037 -0.527 0.000 0.628 98 A CB -0.537 17.613 19.000 -1.417 0.000 0.814 98 A HN 0.643 nan 8.150 nan 0.000 0.444 99 L N -0.183 121.027 121.223 -0.022 0.000 2.093 99 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 99 L C 2.167 179.104 176.870 0.112 0.000 1.085 99 L CA 1.471 56.448 54.840 0.228 0.000 0.755 99 L CB -0.343 41.924 42.059 0.347 0.000 0.904 99 L HN 0.429 nan 8.230 nan 0.000 0.435 100 I N -0.355 120.273 120.570 0.097 0.000 2.226 100 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 100 I C 2.366 178.522 176.117 0.065 0.000 1.100 100 I CA 1.299 62.640 61.300 0.068 0.000 1.374 100 I CB -0.618 37.409 38.000 0.044 0.000 1.057 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 N N 1.432 120.148 118.700 0.025 0.000 2.069 101 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 101 N C 1.961 177.537 175.510 0.109 0.000 1.031 101 N CA 1.830 54.912 53.050 0.053 0.000 0.852 101 N CB -0.108 38.403 38.487 0.040 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.079 119.539 119.600 0.030 0.000 2.117 102 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 102 M C 2.200 178.456 176.300 -0.074 0.000 1.065 102 M CA 1.028 56.261 55.300 -0.112 0.000 1.114 102 M CB -0.103 32.302 32.600 -0.324 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.334 119.575 119.914 -0.009 0.000 2.427 103 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 103 V C 2.069 178.207 176.094 0.074 0.000 1.051 103 V CA 1.624 63.925 62.300 0.001 0.000 1.048 103 V CB -0.718 31.105 31.823 -0.001 0.000 0.666 103 V HN 0.377 nan 8.190 nan 0.000 0.456 104 F N 0.625 120.566 119.950 -0.016 0.000 2.171 104 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 104 F C 2.500 178.323 175.800 0.038 0.000 1.090 104 F CA 2.259 60.272 58.000 0.022 0.000 1.293 104 F CB -0.097 38.934 39.000 0.053 0.000 1.013 104 F HN 0.130 nan 8.300 nan 0.000 0.486 105 Q N 0.083 120.064 119.800 0.301 0.000 2.062 105 Q HA -0.142 4.197 4.340 -0.001 0.000 0.196 105 Q C 1.906 177.963 176.000 0.095 0.000 0.967 105 Q CA 1.853 57.793 55.803 0.228 0.000 0.832 105 Q CB -0.044 28.853 28.738 0.266 0.000 0.899 105 Q HN 0.601 nan 8.270 nan 0.000 0.442 106 M N -2.275 117.340 119.600 0.025 0.000 2.313 106 M HA 0.413 4.892 4.480 -0.001 0.000 0.273 106 M C 0.459 176.750 176.300 -0.015 0.000 1.049 106 M CA 0.420 55.723 55.300 0.006 0.000 1.004 106 M CB 1.301 33.890 32.600 -0.018 0.000 1.461 106 M HN 0.107 nan 8.290 nan 0.000 0.514 107 G N 2.467 111.245 108.800 -0.036 0.000 2.733 107 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G C 0.042 174.919 174.900 -0.038 0.000 1.373 107 G CA 0.114 45.188 45.100 -0.044 0.000 0.838 107 G HN 0.669 nan 8.290 nan 0.000 0.588 108 E N -0.421 119.756 120.200 -0.037 0.000 2.110 108 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 108 E C 2.279 178.871 176.600 -0.014 0.000 0.988 108 E CA 2.058 58.439 56.400 -0.031 0.000 0.804 108 E CB -0.317 29.362 29.700 -0.035 0.000 0.745 108 E HN 0.589 nan 8.360 nan 0.000 0.458 109 T N 0.328 114.877 114.554 -0.008 0.000 2.708 109 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 109 T C 1.728 176.448 174.700 0.034 0.000 1.037 109 T CA 1.398 63.503 62.100 0.008 0.000 1.146 109 T CB -0.720 68.150 68.868 0.002 0.000 0.865 109 T HN 0.467 nan 8.240 nan 0.000 0.435 110 G N 1.193 110.016 108.800 0.037 0.000 2.459 110 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 110 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 110 G C 1.712 176.699 174.900 0.145 0.000 1.183 110 G CA 1.136 46.289 45.100 0.088 0.000 0.776 110 G HN 0.443 nan 8.290 nan 0.000 0.552 111 V N 1.695 121.616 119.914 0.013 0.000 2.343 111 V HA -0.114 4.006 4.120 -0.001 0.000 0.247 111 V C 3.320 179.453 176.094 0.065 0.000 1.051 111 V CA 1.889 64.143 62.300 -0.077 0.000 1.036 111 V CB -0.977 30.730 31.823 -0.192 0.000 0.654 111 V HN 0.480 nan 8.190 nan 0.000 0.451 112 A N 0.696 123.548 122.820 0.053 0.000 2.076 112 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 112 A C 2.294 179.937 177.584 0.099 0.000 1.160 112 A CA 1.683 53.755 52.037 0.058 0.000 0.653 112 A CB -0.962 18.056 19.000 0.029 0.000 0.801 112 A HN 0.566 nan 8.150 nan 0.000 0.455 113 G N -1.795 107.093 108.800 0.147 0.000 2.534 113 G HA2 0.012 3.972 3.960 -0.001 0.000 0.217 113 G HA3 0.012 3.972 3.960 -0.001 0.000 0.217 113 G C 0.598 175.573 174.900 0.125 0.000 1.128 113 G CA 0.049 45.219 45.100 0.117 0.000 0.784 113 G HN 0.469 nan 8.290 nan 0.000 0.542 114 F N 2.251 122.183 119.950 -0.031 0.000 2.705 114 F HA 0.163 4.688 4.527 -0.003 0.000 0.355 114 F C 2.029 177.810 175.800 -0.031 0.000 1.172 114 F CA -0.435 57.547 58.000 -0.029 0.000 1.332 114 F CB -0.092 38.876 39.000 -0.053 0.000 1.621 114 F HN -0.045 nan 8.300 nan 0.000 0.605 115 T N -0.399 114.206 114.554 0.086 0.000 2.624 115 T HA -0.276 4.073 4.350 -0.001 0.000 0.268 115 T C 1.990 176.710 174.700 0.033 0.000 1.041 115 T CA 1.810 63.938 62.100 0.046 0.000 1.159 115 T CB -0.122 68.754 68.868 0.013 0.000 0.863 115 T HN 0.400 nan 8.240 nan 0.000 0.434 116 N N 1.011 119.722 118.700 0.018 0.000 2.120 116 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 116 N C 2.224 177.744 175.510 0.016 0.000 1.024 116 N CA 1.169 54.223 53.050 0.007 0.000 0.852 116 N CB -0.585 37.898 38.487 -0.008 0.000 1.003 116 N HN 0.306 nan 8.380 nan 0.000 0.424 117 S N 1.499 117.234 115.700 0.059 0.000 2.368 117 S HA 0.014 4.484 4.470 -0.001 0.000 0.225 117 S C 2.199 176.789 174.600 -0.016 0.000 1.030 117 S CA 0.630 58.860 58.200 0.049 0.000 0.999 117 S CB -0.311 62.983 63.200 0.157 0.000 0.844 117 S HN 0.239 nan 8.310 nan 0.000 0.459 118 L N 1.134 122.363 121.223 0.009 0.000 2.042 118 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 118 L C 2.749 179.603 176.870 -0.028 0.000 1.076 118 L CA 1.494 56.322 54.840 -0.020 0.000 0.749 118 L CB -0.500 41.567 42.059 0.014 0.000 0.893 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.322 120.809 120.500 -0.021 0.000 2.096 119 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 119 R C 2.291 178.552 176.300 -0.065 0.000 1.127 119 R CA 1.431 57.511 56.100 -0.034 0.000 0.968 119 R CB -0.137 30.147 30.300 -0.027 0.000 0.861 119 R HN 0.281 nan 8.270 nan 0.000 0.440 120 M N 0.366 119.925 119.600 -0.068 0.000 2.175 120 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 120 M C 2.146 178.351 176.300 -0.158 0.000 1.063 120 M CA 1.422 56.658 55.300 -0.106 0.000 1.119 120 M CB -0.070 32.485 32.600 -0.076 0.000 1.377 120 M HN 0.177 nan 8.290 nan 0.000 0.415 121 L N -0.427 120.730 121.223 -0.110 0.000 2.056 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 121 L C 2.611 179.421 176.870 -0.100 0.000 1.078 121 L CA 1.351 56.151 54.840 -0.066 0.000 0.749 121 L CB -0.648 41.385 42.059 -0.043 0.000 0.901 121 L HN 0.376 nan 8.230 nan 0.000 0.433 122 Q N -0.008 119.750 119.800 -0.071 0.000 2.135 122 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 122 Q C 2.085 178.011 176.000 -0.123 0.000 0.981 122 Q CA 1.577 57.347 55.803 -0.054 0.000 0.856 122 Q CB 0.066 28.786 28.738 -0.030 0.000 0.902 122 Q HN 0.523 nan 8.270 nan 0.000 0.425 123 Q N -0.293 119.398 119.800 -0.182 0.000 2.451 123 Q HA -0.004 4.335 4.340 -0.001 0.000 0.206 123 Q C -0.359 175.414 176.000 -0.379 0.000 0.947 123 Q CA 0.383 56.056 55.803 -0.218 0.000 0.937 123 Q CB 0.436 29.067 28.738 -0.177 0.000 1.025 123 Q HN 0.213 nan 8.270 nan 0.000 0.511 124 K N 0.098 120.106 120.400 -0.652 0.000 3.192 124 K HA -0.184 4.135 4.320 -0.001 0.000 0.278 124 K C -0.735 175.061 176.600 -1.341 0.000 1.164 124 K CA 0.440 55.895 56.287 -1.388 0.000 0.816 124 K CB -1.302 30.691 32.500 -0.845 0.000 1.256 124 K HN 0.227 nan 8.250 nan 0.000 0.497 125 R N 0.372 120.388 120.500 -0.807 0.000 3.570 125 R HA 0.103 4.442 4.340 -0.001 0.000 0.233 125 R C 0.751 176.900 176.300 -0.253 0.000 1.492 125 R CA -0.362 55.471 56.100 -0.445 0.000 1.504 125 R CB -0.200 29.957 30.300 -0.239 0.000 1.314 125 R HN 0.277 nan 8.270 nan 0.000 0.687 126 W N 0.724 122.024 121.300 0.000 0.000 2.317 126 W HA -0.238 4.422 4.660 0.000 0.000 0.318 126 W C 1.283 177.814 176.519 0.020 0.000 1.227 126 W CA 0.563 57.918 57.345 0.016 0.000 1.269 126 W CB -0.147 29.333 29.460 0.034 0.000 1.155 126 W HN 0.343 nan 8.180 nan 0.000 0.484 127 D N 0.140 120.676 120.400 0.227 0.000 2.117 127 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 127 D C 1.848 178.198 176.300 0.084 0.000 0.987 127 D CA 1.625 55.707 54.000 0.136 0.000 0.829 127 D CB -0.551 40.306 40.800 0.095 0.000 0.961 127 D HN 0.332 nan 8.370 nan 0.000 0.460 128 E N 0.575 120.803 120.200 0.046 0.000 2.106 128 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 128 E C 2.091 178.707 176.600 0.028 0.000 0.984 128 E CA 0.966 57.376 56.400 0.017 0.000 0.806 128 E CB -0.082 29.607 29.700 -0.018 0.000 0.750 128 E HN 0.202 nan 8.360 nan 0.000 0.458 129 A N 1.667 124.512 122.820 0.041 0.000 1.933 129 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 129 A C 2.418 180.050 177.584 0.080 0.000 1.175 129 A CA 1.554 53.615 52.037 0.040 0.000 0.628 129 A CB -0.615 18.406 19.000 0.035 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.582 122.310 122.820 0.120 0.000 1.902 130 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 130 A C 2.232 179.859 177.584 0.073 0.000 1.181 130 A CA 1.810 53.929 52.037 0.135 0.000 0.623 130 A CB -0.900 18.188 19.000 0.147 0.000 0.818 130 A HN 0.373 nan 8.150 nan 0.000 0.443 131 V N 1.030 120.967 119.914 0.039 0.000 2.358 131 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 131 V C 2.502 178.591 176.094 -0.008 0.000 1.047 131 V CA 2.104 64.398 62.300 -0.009 0.000 1.035 131 V CB -0.868 30.952 31.823 -0.006 0.000 0.658 131 V HN 0.739 nan 8.190 nan 0.000 0.452 132 N N 0.182 118.899 118.700 0.028 0.000 2.142 132 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 132 N C 1.888 177.464 175.510 0.109 0.000 1.023 132 N CA 1.321 54.395 53.050 0.041 0.000 0.852 132 N CB -0.060 38.450 38.487 0.039 0.000 0.998 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.803 122.135 121.223 0.182 0.000 2.131 133 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 133 L C 2.470 179.561 176.870 0.368 0.000 1.092 133 L CA 1.083 56.160 54.840 0.395 0.000 0.759 133 L CB -0.356 41.969 42.059 0.443 0.000 0.903 133 L HN 0.175 nan 8.230 nan 0.000 0.435 134 A N -0.562 122.290 122.820 0.054 0.000 2.119 134 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 134 A C 1.304 178.757 177.584 -0.218 0.000 1.153 134 A CA 0.726 52.553 52.037 -0.351 0.000 0.692 134 A CB -0.214 18.331 19.000 -0.759 0.000 0.799 134 A HN 0.250 nan 8.150 nan 0.000 0.458 135 K N 1.863 122.237 120.400 -0.043 0.000 2.307 135 K HA 0.234 4.553 4.320 -0.001 0.000 0.240 135 K C -0.611 176.017 176.600 0.047 0.000 1.214 135 K CA 0.256 56.535 56.287 -0.013 0.000 1.149 135 K CB -0.219 32.266 32.500 -0.025 0.000 1.668 135 K HN 0.520 nan 8.250 nan 0.000 0.314 136 S N -1.026 114.759 115.700 0.141 0.000 2.565 136 S HA 0.274 4.743 4.470 -0.001 0.000 0.269 136 S C 0.546 175.291 174.600 0.242 0.000 1.153 136 S CA -1.147 57.160 58.200 0.178 0.000 0.835 136 S CB 2.043 65.469 63.200 0.376 0.000 1.122 136 S HN 0.498 nan 8.310 nan 0.000 0.462 137 R N -0.202 120.420 120.500 0.203 0.000 2.096 137 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 137 R C 1.853 178.330 176.300 0.295 0.000 1.127 137 R CA 1.968 58.189 56.100 0.202 0.000 0.968 137 R CB -0.477 29.919 30.300 0.160 0.000 0.861 137 R HN 0.793 nan 8.270 nan 0.000 0.440 138 W N 0.709 122.135 121.300 0.210 0.000 2.317 138 W HA -0.322 4.338 4.660 -0.000 0.000 0.318 138 W C 1.862 178.508 176.519 0.213 0.000 1.227 138 W CA 2.005 59.492 57.345 0.237 0.000 1.269 138 W CB -0.988 28.692 29.460 0.367 0.000 1.155 138 W HN 0.207 nan 8.180 nan 0.000 0.484 139 Y N 1.556 121.858 120.300 0.003 0.000 2.200 139 Y HA -0.220 4.330 4.550 -0.001 0.000 0.290 139 Y C 2.138 177.949 175.900 -0.148 0.000 1.137 139 Y CA 2.705 60.635 58.100 -0.285 0.000 1.163 139 Y CB -0.904 37.488 38.460 -0.114 0.000 0.988 139 Y HN 0.024 nan 8.280 nan 0.000 0.518 140 N N -0.584 118.187 118.700 0.118 0.000 2.244 140 N HA -0.162 4.577 4.740 -0.001 0.000 0.183 140 N C 1.633 177.107 175.510 -0.060 0.000 1.016 140 N CA 1.284 54.350 53.050 0.028 0.000 0.866 140 N CB -0.057 38.492 38.487 0.104 0.000 0.980 140 N HN 0.363 nan 8.380 nan 0.000 0.430 141 Q N -0.410 119.372 119.800 -0.029 0.000 2.123 141 Q HA 0.061 4.401 4.340 -0.001 0.000 0.196 141 Q C 0.490 176.438 176.000 -0.087 0.000 0.958 141 Q CA 1.090 56.876 55.803 -0.028 0.000 0.841 141 Q CB -0.070 28.693 28.738 0.042 0.000 0.915 141 Q HN 0.426 nan 8.270 nan 0.000 0.455 142 T N -1.404 113.056 114.554 -0.158 0.000 3.401 142 T HA 0.302 4.651 4.350 -0.001 0.000 0.341 142 T C -2.301 172.163 174.700 -0.394 0.000 1.674 142 T CA -1.647 60.334 62.100 -0.198 0.000 1.600 142 T CB 1.306 70.123 68.868 -0.085 0.000 0.974 142 T HN -0.099 nan 8.240 nan 0.000 0.672 143 P HA -0.082 nan 4.420 nan 0.000 0.216 143 P C 1.267 178.279 177.300 -0.480 0.000 1.153 143 P CA 1.047 63.729 63.100 -0.695 0.000 0.848 143 P CB 0.218 31.551 31.700 -0.612 0.000 0.787 144 N N -0.253 118.272 118.700 -0.291 0.000 2.188 144 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 144 N C 2.009 177.406 175.510 -0.187 0.000 1.018 144 N CA 0.875 53.801 53.050 -0.207 0.000 0.858 144 N CB -0.626 37.774 38.487 -0.144 0.000 0.989 144 N HN 0.204 nan 8.380 nan 0.000 0.426 145 R N 0.913 121.313 120.500 -0.166 0.000 2.073 145 R HA 0.043 4.382 4.340 -0.001 0.000 0.229 145 R C 2.024 178.264 176.300 -0.100 0.000 1.120 145 R CA 1.241 57.295 56.100 -0.077 0.000 0.967 145 R CB -0.192 30.119 30.300 0.019 0.000 0.862 145 R HN 0.121 nan 8.270 nan 0.000 0.436 146 A N 1.321 123.924 122.820 -0.363 0.000 1.908 146 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 146 A C 2.087 179.545 177.584 -0.210 0.000 1.181 146 A CA 1.722 53.367 52.037 -0.655 0.000 0.627 146 A CB -0.449 17.759 19.000 -1.320 0.000 0.818 146 A HN 0.366 nan 8.150 nan 0.000 0.445 147 K N -0.709 119.597 120.400 -0.156 0.000 2.063 147 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 147 K C 2.386 178.988 176.600 0.004 0.000 1.048 147 K CA 1.546 57.833 56.287 0.001 0.000 0.928 147 K CB -0.146 32.326 32.500 -0.048 0.000 0.713 147 K HN 0.437 nan 8.250 nan 0.000 0.442 148 R N -0.155 120.307 120.500 -0.062 0.000 2.073 148 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 148 R C 2.247 178.603 176.300 0.093 0.000 1.134 148 R CA 1.491 57.526 56.100 -0.109 0.000 0.952 148 R CB -0.397 29.663 30.300 -0.401 0.000 0.850 148 R HN 0.044 nan 8.270 nan 0.000 0.433 149 V N 1.385 121.415 119.914 0.194 0.000 2.343 149 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 149 V C 2.272 178.498 176.094 0.221 0.000 1.051 149 V CA 1.671 64.118 62.300 0.244 0.000 1.036 149 V CB -0.370 31.709 31.823 0.427 0.000 0.654 149 V HN 0.280 nan 8.190 nan 0.000 0.451 150 I N 0.030 120.802 120.570 0.336 0.000 2.286 150 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 150 I C 2.497 178.758 176.117 0.240 0.000 1.115 150 I CA 1.803 63.338 61.300 0.392 0.000 1.392 150 I CB -0.542 37.648 38.000 0.317 0.000 1.065 150 I HN 0.316 nan 8.210 nan 0.000 0.418 151 T N 0.197 114.831 114.554 0.132 0.000 2.833 151 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 151 T C 1.965 176.672 174.700 0.012 0.000 1.054 151 T CA 1.081 63.222 62.100 0.069 0.000 1.135 151 T CB -0.170 68.720 68.868 0.037 0.000 0.869 151 T HN 0.123 nan 8.240 nan 0.000 0.466 152 V N 0.523 120.423 119.914 -0.024 0.000 2.358 152 V HA -0.081 4.039 4.120 -0.001 0.000 0.246 152 V C 1.988 177.930 176.094 -0.253 0.000 1.047 152 V CA 1.506 63.688 62.300 -0.196 0.000 1.035 152 V CB -0.716 30.930 31.823 -0.294 0.000 0.658 152 V HN 0.489 nan 8.190 nan 0.000 0.452 153 F N -0.091 119.793 119.950 -0.110 0.000 2.186 153 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 153 F C 2.695 178.350 175.800 -0.242 0.000 1.090 153 F CA 1.552 59.456 58.000 -0.159 0.000 1.307 153 F CB -0.146 38.874 39.000 0.034 0.000 1.019 153 F HN -0.047 nan 8.300 nan 0.000 0.489 154 R N 0.063 120.624 120.500 0.100 0.000 2.075 154 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 154 R C 2.166 178.384 176.300 -0.137 0.000 1.126 154 R CA 1.957 58.092 56.100 0.058 0.000 0.963 154 R CB -0.324 30.039 30.300 0.105 0.000 0.858 154 R HN 0.333 nan 8.270 nan 0.000 0.435 155 T N -4.650 109.801 114.554 -0.172 0.000 3.015 155 T HA 0.194 4.543 4.350 -0.001 0.000 0.250 155 T C 1.247 175.766 174.700 -0.301 0.000 1.057 155 T CA 0.502 62.485 62.100 -0.195 0.000 1.066 155 T CB 0.795 69.601 68.868 -0.105 0.000 0.959 155 T HN 0.362 nan 8.240 nan 0.000 0.488 156 G N 1.762 110.322 108.800 -0.400 0.000 2.160 156 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.251 156 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.251 156 G C 0.235 174.910 174.900 -0.376 0.000 1.008 156 G CA 0.849 45.687 45.100 -0.437 0.000 0.724 156 G HN 1.285 nan 8.290 nan 0.000 0.514 157 T N -4.829 109.529 114.554 -0.326 0.000 2.864 157 T HA 0.597 4.947 4.350 -0.001 0.000 0.289 157 T C 0.290 174.831 174.700 -0.264 0.000 1.082 157 T CA -0.470 61.472 62.100 -0.264 0.000 1.009 157 T CB 1.316 70.132 68.868 -0.086 0.000 1.234 157 T HN 0.307 nan 8.240 nan 0.000 0.526 158 W N 0.275 121.569 121.300 -0.010 0.000 3.223 158 W HA 0.262 4.921 4.660 -0.001 0.000 0.389 158 W C 0.914 177.486 176.519 0.088 0.000 1.118 158 W CA -0.565 56.805 57.345 0.040 0.000 1.902 158 W CB 0.179 29.643 29.460 0.007 0.000 1.094 158 W HN 0.717 nan 8.180 nan 0.000 0.666 159 D N 0.872 121.403 120.400 0.218 0.000 2.158 159 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 159 D C 2.203 178.584 176.300 0.134 0.000 0.995 159 D CA 1.698 55.788 54.000 0.149 0.000 0.846 159 D CB -0.582 40.263 40.800 0.074 0.000 0.941 159 D HN 0.222 nan 8.370 nan 0.000 0.456 160 A N -0.326 122.575 122.820 0.135 0.000 2.070 160 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 160 A C 1.506 179.026 177.584 -0.106 0.000 1.159 160 A CA 0.955 52.993 52.037 0.002 0.000 0.656 160 A CB -0.620 18.351 19.000 -0.047 0.000 0.800 160 A HN 0.296 nan 8.150 nan 0.000 0.453 161 Y N -0.551 119.816 120.300 0.111 0.000 2.449 161 Y HA 0.207 4.756 4.550 -0.001 0.000 0.254 161 Y C 0.316 176.244 175.900 0.047 0.000 1.140 161 Y CA -0.003 58.150 58.100 0.088 0.000 1.272 161 Y CB 0.392 38.933 38.460 0.137 0.000 1.114 161 Y HN 0.080 nan 8.280 nan 0.000 0.525 162 K N 1.442 121.947 120.400 0.176 0.000 2.276 162 K HA 0.195 4.514 4.320 -0.001 0.000 0.285 162 K C -0.098 176.531 176.600 0.049 0.000 1.062 162 K CA 0.127 56.472 56.287 0.098 0.000 0.918 162 K CB 0.569 33.125 32.500 0.093 0.000 1.055 162 K HN 0.144 nan 8.250 nan 0.000 0.477 163 N N 0.127 118.846 118.700 0.032 0.000 2.475 163 N HA -0.122 4.618 4.740 -0.001 0.000 0.152 163 N C -0.178 175.336 175.510 0.006 0.000 1.661 163 N CA 0.622 53.679 53.050 0.011 0.000 3.280 163 N CB -0.852 37.635 38.487 -0.001 0.000 1.500 163 N HN 0.317 nan 8.380 nan 0.000 1.126 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.847 54.840 0.011 0.000 0.813 164 L CB 0.000 42.060 42.059 0.002 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502