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 1g0q_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 QTPNRAKRII 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 0.000 175.779 176.300 -0.868 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.689 32.600 -1.518 0.000 1.302 2 N N 1.953 120.220 118.700 -0.721 0.000 2.934 2 N HA 0.466 5.205 4.740 -0.002 0.000 0.253 2 N C -0.113 175.244 175.510 -0.255 0.000 1.466 2 N CA -0.631 52.216 53.050 -0.338 0.000 0.858 2 N CB 0.353 38.798 38.487 -0.070 0.000 1.459 2 N HN 0.646 nan 8.380 nan 0.000 0.532 3 I N -0.220 120.306 120.570 -0.074 0.000 2.194 3 I HA -0.062 4.107 4.170 -0.002 0.000 0.246 3 I C 1.139 177.111 176.117 -0.242 0.000 1.093 3 I CA 1.542 62.744 61.300 -0.163 0.000 1.355 3 I CB -0.448 37.415 38.000 -0.229 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.925 120.795 119.950 -0.133 0.000 2.146 4 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 4 F C 2.519 178.364 175.800 0.075 0.000 1.096 4 F CA 1.820 59.788 58.000 -0.054 0.000 1.275 4 F CB -0.678 38.268 39.000 -0.090 0.000 1.008 4 F HN 0.112 nan 8.300 nan 0.000 0.480 5 E N -0.191 120.077 120.200 0.113 0.000 2.106 5 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 5 E C 2.210 178.762 176.600 -0.080 0.000 0.984 5 E CA 1.144 57.541 56.400 -0.004 0.000 0.806 5 E CB -0.251 29.372 29.700 -0.129 0.000 0.750 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.662 120.138 119.600 -0.207 0.000 2.067 6 M HA -0.177 4.301 4.480 -0.002 0.000 0.260 6 M C 2.127 178.350 176.300 -0.128 0.000 1.069 6 M CA 1.509 56.608 55.300 -0.335 0.000 1.117 6 M CB -0.001 32.340 32.600 -0.432 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.261 120.917 121.223 -0.075 0.000 2.141 7 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 7 L C 2.612 179.447 176.870 -0.059 0.000 1.094 7 L CA 1.003 55.800 54.840 -0.071 0.000 0.763 7 L CB -0.571 41.383 42.059 -0.175 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.759 121.253 120.500 -0.011 0.000 2.120 8 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 8 R C 1.990 178.263 176.300 -0.045 0.000 1.123 8 R CA 1.564 57.596 56.100 -0.114 0.000 0.975 8 R CB -0.456 29.828 30.300 -0.028 0.000 0.866 8 R HN 0.274 nan 8.270 nan 0.000 0.446 9 I N 0.322 120.906 120.570 0.023 0.000 2.202 9 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 9 I C 1.504 177.673 176.117 0.087 0.000 1.091 9 I CA 1.543 62.889 61.300 0.076 0.000 1.368 9 I CB -0.260 37.849 38.000 0.182 0.000 1.058 9 I HN 0.185 nan 8.210 nan 0.000 0.410 10 D N 0.372 120.849 120.400 0.127 0.000 2.144 10 D HA -0.137 4.502 4.640 -0.002 0.000 0.200 10 D C 2.073 178.421 176.300 0.081 0.000 0.978 10 D CA 1.110 55.187 54.000 0.127 0.000 0.833 10 D CB -0.040 40.868 40.800 0.180 0.000 0.961 10 D HN 0.357 nan 8.370 nan 0.000 0.470 11 E N -0.043 120.182 120.200 0.041 0.000 2.307 11 E HA 0.216 4.565 4.350 -0.002 0.000 0.195 11 E C 1.385 177.990 176.600 0.010 0.000 0.975 11 E CA 0.500 56.935 56.400 0.058 0.000 0.878 11 E CB 0.726 30.467 29.700 0.068 0.000 0.845 11 E HN 0.189 nan 8.360 nan 0.000 0.488 12 G N 1.656 110.429 108.800 -0.044 0.000 2.741 12 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.222 12 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.222 12 G C -0.911 173.933 174.900 -0.095 0.000 1.364 12 G CA -0.106 44.950 45.100 -0.072 0.000 0.866 12 G HN 0.193 nan 8.290 nan 0.000 0.555 13 L N -0.230 120.935 121.223 -0.096 0.000 2.439 13 L HA 0.876 5.215 4.340 -0.002 0.000 0.270 13 L C -0.107 176.716 176.870 -0.077 0.000 0.972 13 L CA -0.636 54.159 54.840 -0.074 0.000 0.836 13 L CB 1.721 43.740 42.059 -0.068 0.000 1.255 13 L HN 0.779 nan 8.230 nan 0.000 0.404 14 R N 5.163 125.641 120.500 -0.037 0.000 2.532 14 R HA 0.490 4.829 4.340 -0.002 0.000 0.297 14 R C 0.026 176.378 176.300 0.086 0.000 0.984 14 R CA -0.653 55.424 56.100 -0.038 0.000 0.884 14 R CB 1.857 32.004 30.300 -0.254 0.000 1.182 14 R HN 0.733 nan 8.270 nan 0.000 0.442 15 L N 1.612 122.869 121.223 0.058 0.000 2.592 15 L HA 0.161 4.500 4.340 -0.002 0.000 0.227 15 L C 0.413 177.335 176.870 0.086 0.000 1.127 15 L CA 0.314 55.195 54.840 0.068 0.000 0.884 15 L CB -0.174 41.907 42.059 0.037 0.000 1.065 15 L HN 0.329 nan 8.230 nan 0.000 0.457 16 K N 0.656 121.126 120.400 0.117 0.000 2.328 16 K HA 0.435 4.754 4.320 -0.002 0.000 0.246 16 K C -0.418 176.305 176.600 0.204 0.000 0.955 16 K CA -0.572 55.788 56.287 0.121 0.000 0.817 16 K CB 1.257 33.809 32.500 0.087 0.000 1.208 16 K HN -0.107 nan 8.250 nan 0.000 0.432 17 I N 4.837 125.495 120.570 0.146 0.000 2.826 17 I HA -0.008 4.161 4.170 -0.002 0.000 0.295 17 I C -0.192 176.088 176.117 0.271 0.000 1.213 17 I CA 0.628 62.018 61.300 0.150 0.000 1.436 17 I CB -0.219 37.801 38.000 0.033 0.000 1.348 17 I HN 0.709 nan 8.210 nan 0.000 0.570 18 Y N 4.642 125.044 120.300 0.170 0.000 2.677 18 Y HA 0.632 5.180 4.550 -0.002 0.000 0.334 18 Y C -1.211 174.802 175.900 0.188 0.000 1.154 18 Y CA -1.525 56.672 58.100 0.162 0.000 1.070 18 Y CB 1.007 39.524 38.460 0.094 0.000 1.294 18 Y HN 0.231 nan 8.280 nan 0.000 0.475 19 K N 2.157 122.683 120.400 0.211 0.000 2.159 19 K HA 0.216 4.535 4.320 -0.002 0.000 0.266 19 K C -1.008 175.656 176.600 0.106 0.000 0.975 19 K CA -0.803 55.484 56.287 -0.001 0.000 0.865 19 K CB 1.386 33.845 32.500 -0.068 0.000 1.087 19 K HN 0.849 nan 8.250 nan 0.000 0.446 20 D N 0.536 120.924 120.400 -0.019 0.000 2.398 20 D HA -0.071 4.568 4.640 -0.002 0.000 0.264 20 D C 1.208 177.525 176.300 0.030 0.000 1.263 20 D CA -0.177 53.882 54.000 0.097 0.000 1.037 20 D CB -0.083 40.765 40.800 0.080 0.000 1.101 20 D HN 0.558 nan 8.370 nan 0.000 0.551 21 T N -3.005 111.575 114.554 0.042 0.000 2.881 21 T HA -0.149 4.200 4.350 -0.002 0.000 0.270 21 T C 1.022 175.668 174.700 -0.090 0.000 1.068 21 T CA 0.968 63.064 62.100 -0.005 0.000 1.131 21 T CB -0.276 68.606 68.868 0.023 0.000 0.871 21 T HN 0.425 nan 8.240 nan 0.000 0.479 22 E N 0.904 120.993 120.200 -0.185 0.000 2.479 22 E HA 0.267 4.616 4.350 -0.002 0.000 0.193 22 E C 1.546 177.767 176.600 -0.633 0.000 1.049 22 E CA 0.493 56.656 56.400 -0.395 0.000 0.870 22 E CB 0.164 29.545 29.700 -0.532 0.000 0.944 22 E HN 0.743 nan 8.360 nan 0.000 0.492 23 G N 1.217 109.756 108.800 -0.437 0.000 2.141 23 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.242 23 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.242 23 G C -0.120 174.516 174.900 -0.440 0.000 0.982 23 G CA -0.040 44.823 45.100 -0.395 0.000 0.662 23 G HN 0.301 nan 8.290 nan 0.000 0.527 24 Y N -0.657 119.526 120.300 -0.195 0.000 2.352 24 Y HA 0.573 5.122 4.550 -0.002 0.000 0.326 24 Y C 0.992 176.730 175.900 -0.271 0.000 1.166 24 Y CA -1.461 56.492 58.100 -0.245 0.000 1.182 24 Y CB 0.841 39.222 38.460 -0.131 0.000 1.216 24 Y HN 0.157 nan 8.280 nan 0.000 0.474 25 Y N 1.848 122.202 120.300 0.090 0.000 2.632 25 Y HA 0.104 4.653 4.550 -0.002 0.000 0.329 25 Y C 0.494 176.310 175.900 -0.140 0.000 1.174 25 Y CA 0.417 58.489 58.100 -0.048 0.000 1.469 25 Y CB 0.368 38.818 38.460 -0.018 0.000 1.242 25 Y HN 0.552 nan 8.280 nan 0.000 0.540 26 T N 4.592 119.045 114.554 -0.168 0.000 2.841 26 T HA 0.690 5.039 4.350 -0.002 0.000 0.296 26 T C -1.275 173.205 174.700 -0.366 0.000 1.166 26 T CA -0.749 61.143 62.100 -0.347 0.000 1.007 26 T CB 2.173 70.654 68.868 -0.644 0.000 1.253 26 T HN 0.538 nan 8.240 nan 0.000 0.511 27 I N -0.687 119.843 120.570 -0.067 0.000 3.066 27 I HA 0.564 4.733 4.170 -0.002 0.000 0.307 27 I C 0.552 176.844 176.117 0.292 0.000 1.366 27 I CA 0.344 61.751 61.300 0.178 0.000 0.972 27 I CB 1.588 39.675 38.000 0.145 0.000 1.307 27 I HN 0.933 nan 8.210 nan 0.000 0.470 28 G N 4.172 113.138 108.800 0.277 0.000 2.556 28 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.283 28 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.283 28 G C -0.119 174.886 174.900 0.175 0.000 1.177 28 G CA 0.396 45.608 45.100 0.187 0.000 0.978 28 G HN 0.742 nan 8.290 nan 0.000 0.554 29 I N 2.693 123.325 120.570 0.103 0.000 2.318 29 I HA 0.478 4.647 4.170 -0.002 0.000 0.285 29 I C 1.389 177.625 176.117 0.198 0.000 1.127 29 I CA 0.901 62.178 61.300 -0.039 0.000 1.243 29 I CB 0.276 37.925 38.000 -0.585 0.000 1.498 29 I HN 1.782 nan 8.210 nan 0.000 0.535 30 G N 2.782 111.768 108.800 0.310 0.000 2.179 30 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.257 30 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.257 30 G C 0.218 175.276 174.900 0.264 0.000 1.010 30 G CA 0.007 45.329 45.100 0.369 0.000 0.736 30 G HN 0.726 nan 8.290 nan 0.000 0.513 31 H N -0.244 118.922 119.070 0.160 0.000 3.004 31 H HA 0.497 5.052 4.556 -0.002 0.000 0.267 31 H C 0.745 176.071 175.328 -0.004 0.000 1.165 31 H CA -0.712 55.374 56.048 0.064 0.000 1.450 31 H CB 0.270 30.088 29.762 0.094 0.000 1.488 31 H HN 0.373 nan 8.280 nan 0.000 0.478 32 L N 5.682 126.642 121.223 -0.438 0.000 2.462 32 L HA 0.040 4.379 4.340 -0.002 0.000 0.272 32 L C -0.082 176.597 176.870 -0.318 0.000 1.166 32 L CA 0.507 55.168 54.840 -0.297 0.000 0.880 32 L CB 0.244 42.156 42.059 -0.244 0.000 1.142 32 L HN 0.852 nan 8.230 nan 0.000 0.473 33 L N 3.073 124.235 121.223 -0.102 0.000 2.200 33 L HA 0.242 4.581 4.340 -0.002 0.000 0.200 33 L C 0.799 177.651 176.870 -0.030 0.000 1.072 33 L CA 0.730 55.563 54.840 -0.012 0.000 0.787 33 L CB 0.008 42.106 42.059 0.064 0.000 0.957 33 L HN 0.789 nan 8.230 nan 0.000 0.459 34 T N -1.880 112.662 114.554 -0.020 0.000 2.886 34 T HA 0.199 4.548 4.350 -0.002 0.000 0.330 34 T C -0.357 174.272 174.700 -0.119 0.000 1.488 34 T CA -0.647 61.424 62.100 -0.049 0.000 1.054 34 T CB 1.536 70.420 68.868 0.027 0.000 1.348 34 T HN -0.020 nan 8.240 nan 0.000 0.489 35 K N 1.068 121.313 120.400 -0.258 0.000 2.393 35 K HA 0.167 4.486 4.320 -0.002 0.000 0.193 35 K C 0.971 177.505 176.600 -0.110 0.000 1.026 35 K CA -0.032 55.956 56.287 -0.497 0.000 1.064 35 K CB 0.352 32.444 32.500 -0.680 0.000 0.833 35 K HN 0.506 nan 8.250 nan 0.000 0.521 36 S N 2.423 118.118 115.700 -0.009 0.000 2.562 36 S HA 0.100 4.569 4.470 -0.002 0.000 0.281 36 S C -1.748 172.949 174.600 0.161 0.000 1.333 36 S CA -1.259 56.982 58.200 0.069 0.000 1.052 36 S CB 0.759 63.995 63.200 0.059 0.000 0.884 36 S HN -0.040 nan 8.310 nan 0.000 0.506 37 P HA 0.092 nan 4.420 nan 0.000 0.247 37 P C -0.029 177.435 177.300 0.273 0.000 1.225 37 P CA 0.180 63.372 63.100 0.153 0.000 0.768 37 P CB -0.131 31.623 31.700 0.090 0.000 1.020 38 S N 0.337 116.189 115.700 0.254 0.000 2.429 38 S HA 0.240 4.709 4.470 -0.002 0.000 0.302 38 S C 0.966 175.612 174.600 0.077 0.000 1.115 38 S CA -0.738 57.566 58.200 0.174 0.000 1.095 38 S CB 0.392 63.638 63.200 0.077 0.000 0.987 38 S HN -0.132 nan 8.310 nan 0.000 0.474 39 L N 6.019 127.208 121.223 -0.056 0.000 2.083 39 L HA -0.024 4.315 4.340 -0.002 0.000 0.209 39 L C 1.911 178.623 176.870 -0.263 0.000 1.083 39 L CA 1.870 56.452 54.840 -0.431 0.000 0.752 39 L CB -0.704 41.175 42.059 -0.300 0.000 0.899 39 L HN 0.728 nan 8.230 nan 0.000 0.433 40 N N -0.080 118.549 118.700 -0.117 0.000 2.188 40 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 40 N C 1.799 177.268 175.510 -0.070 0.000 1.018 40 N CA 1.342 54.343 53.050 -0.081 0.000 0.858 40 N CB -0.212 38.250 38.487 -0.041 0.000 0.989 40 N HN 0.509 nan 8.380 nan 0.000 0.426 41 A N 1.391 124.182 122.820 -0.048 0.000 1.933 41 A HA 0.039 4.358 4.320 -0.002 0.000 0.218 41 A C 2.426 179.985 177.584 -0.042 0.000 1.175 41 A CA 1.664 53.686 52.037 -0.024 0.000 0.628 41 A CB -0.594 18.412 19.000 0.011 0.000 0.814 41 A HN 0.317 nan 8.150 nan 0.000 0.444 42 A N 0.061 122.820 122.820 -0.102 0.000 1.902 42 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 42 A C 2.101 179.620 177.584 -0.107 0.000 1.181 42 A CA 1.785 53.745 52.037 -0.129 0.000 0.623 42 A CB -0.425 18.333 19.000 -0.402 0.000 0.818 42 A HN 0.547 nan 8.150 nan 0.000 0.443 43 K N -0.378 119.943 120.400 -0.131 0.000 2.097 43 K HA -0.092 4.226 4.320 -0.002 0.000 0.205 43 K C 2.391 178.965 176.600 -0.044 0.000 1.050 43 K CA 1.276 57.514 56.287 -0.082 0.000 0.938 43 K CB -0.212 32.239 32.500 -0.081 0.000 0.718 43 K HN 0.450 nan 8.250 nan 0.000 0.442 44 S N 1.071 116.748 115.700 -0.039 0.000 2.368 44 S HA -0.148 4.321 4.470 -0.002 0.000 0.225 44 S C 1.842 176.437 174.600 -0.009 0.000 1.030 44 S CA 1.147 59.334 58.200 -0.020 0.000 0.999 44 S CB -0.058 63.132 63.200 -0.017 0.000 0.844 44 S HN 0.184 nan 8.310 nan 0.000 0.459 45 E N 0.904 121.101 120.200 -0.005 0.000 2.077 45 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 45 E C 2.070 178.685 176.600 0.026 0.000 0.989 45 E CA 0.854 57.263 56.400 0.014 0.000 0.800 45 E CB -0.643 29.070 29.700 0.022 0.000 0.746 45 E HN 0.492 nan 8.360 nan 0.000 0.452 46 L N 1.909 123.142 121.223 0.017 0.000 2.017 46 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 46 L C 1.541 178.413 176.870 0.003 0.000 1.073 46 L CA 1.978 56.829 54.840 0.018 0.000 0.745 46 L CB -0.560 41.504 42.059 0.007 0.000 0.894 46 L HN -0.086 nan 8.230 nan 0.000 0.432 47 D N -0.265 120.133 120.400 -0.003 0.000 2.123 47 D HA -0.244 4.395 4.640 -0.002 0.000 0.196 47 D C 2.122 178.421 176.300 -0.003 0.000 0.992 47 D CA 1.635 55.632 54.000 -0.005 0.000 0.833 47 D CB -0.142 40.654 40.800 -0.007 0.000 0.954 47 D HN 0.478 nan 8.370 nan 0.000 0.455 48 K N 0.715 121.115 120.400 0.001 0.000 2.097 48 K HA -0.035 4.284 4.320 -0.002 0.000 0.205 48 K C 1.950 178.552 176.600 0.004 0.000 1.050 48 K CA 1.246 57.535 56.287 0.003 0.000 0.938 48 K CB -0.006 32.498 32.500 0.006 0.000 0.718 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 1.124 123.947 122.820 0.006 0.000 1.930 49 A HA -0.049 4.269 4.320 -0.002 0.000 0.217 49 A C 1.985 179.551 177.584 -0.030 0.000 1.175 49 A CA 1.065 53.097 52.037 -0.009 0.000 0.627 49 A CB -0.275 18.716 19.000 -0.014 0.000 0.815 49 A HN 0.313 nan 8.150 nan 0.000 0.443 50 I N -1.510 119.046 120.570 -0.024 0.000 2.703 50 I HA 0.103 4.271 4.170 -0.002 0.000 0.259 50 I C 1.774 177.884 176.117 -0.012 0.000 1.151 50 I CA 1.466 62.754 61.300 -0.021 0.000 1.470 50 I CB -1.428 36.563 38.000 -0.016 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 2.749 111.544 108.800 -0.008 0.000 2.142 51 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.225 51 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.225 51 G C 0.319 175.216 174.900 -0.004 0.000 1.015 51 G CA 0.368 45.465 45.100 -0.005 0.000 0.716 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -1.961 118.536 120.500 -0.004 0.000 2.733 52 R HA 0.534 4.873 4.340 -0.002 0.000 0.272 52 R C -1.111 175.187 176.300 -0.004 0.000 1.029 52 R CA -0.923 55.175 56.100 -0.003 0.000 0.888 52 R CB 0.234 30.532 30.300 -0.003 0.000 1.251 52 R HN 0.044 nan 8.270 nan 0.000 0.464 53 N N 0.442 119.140 118.700 -0.004 0.000 2.402 53 N HA 0.065 4.804 4.740 -0.002 0.000 0.252 53 N C 0.554 176.062 175.510 -0.004 0.000 1.118 53 N CA 0.226 53.273 53.050 -0.005 0.000 0.945 53 N CB 1.321 39.805 38.487 -0.005 0.000 1.147 53 N HN 0.676 nan 8.380 nan 0.000 0.495 54 T N 0.003 114.554 114.554 -0.005 0.000 3.037 54 T HA -0.025 4.324 4.350 -0.002 0.000 0.252 54 T C 0.950 175.648 174.700 -0.003 0.000 1.073 54 T CA 0.444 62.543 62.100 -0.003 0.000 1.091 54 T CB -0.162 68.706 68.868 -0.001 0.000 0.935 54 T HN 0.671 nan 8.240 nan 0.000 0.488 55 N N 1.696 120.391 118.700 -0.008 0.000 2.878 55 N HA -0.224 4.515 4.740 -0.002 0.000 0.247 55 N C 1.075 176.580 175.510 -0.008 0.000 1.021 55 N CA 1.677 54.722 53.050 -0.008 0.000 0.873 55 N CB -1.998 36.486 38.487 -0.003 0.000 1.128 55 N HN 1.542 nan 8.380 nan 0.000 0.571 56 G N -2.048 106.746 108.800 -0.009 0.000 2.159 56 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.256 56 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.256 56 G C -0.178 174.732 174.900 0.018 0.000 0.977 56 G CA 0.565 45.662 45.100 -0.005 0.000 0.652 56 G HN 1.150 nan 8.290 nan 0.000 0.531 57 V N 1.730 121.654 119.914 0.018 0.000 2.638 57 V HA 0.781 4.900 4.120 -0.002 0.000 0.306 57 V C 0.466 176.574 176.094 0.023 0.000 1.052 57 V CA -0.413 61.903 62.300 0.027 0.000 0.885 57 V CB 1.872 33.707 31.823 0.022 0.000 0.999 57 V HN 0.711 nan 8.190 nan 0.000 0.424 58 I N 1.073 121.662 120.570 0.031 0.000 3.206 58 I HA 0.897 5.066 4.170 -0.002 0.000 0.313 58 I C 0.264 176.395 176.117 0.024 0.000 1.103 58 I CA -0.629 60.685 61.300 0.024 0.000 0.985 58 I CB 2.506 40.522 38.000 0.026 0.000 1.240 58 I HN 0.648 nan 8.210 nan 0.000 0.464 59 T N -1.180 113.385 114.554 0.019 0.000 2.881 59 T HA 0.329 4.678 4.350 -0.002 0.000 0.278 59 T C 0.733 175.446 174.700 0.021 0.000 0.982 59 T CA -0.511 61.599 62.100 0.017 0.000 0.989 59 T CB 1.765 70.640 68.868 0.012 0.000 1.058 59 T HN 0.859 nan 8.240 nan 0.000 0.529 60 K N 0.043 120.454 120.400 0.018 0.000 2.057 60 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 60 K C 1.626 178.243 176.600 0.029 0.000 1.049 60 K CA 1.805 58.105 56.287 0.021 0.000 0.931 60 K CB -0.376 32.132 32.500 0.013 0.000 0.714 60 K HN 0.662 nan 8.250 nan 0.000 0.440 61 D N 0.392 120.805 120.400 0.022 0.000 2.123 61 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 61 D C 1.607 177.925 176.300 0.030 0.000 0.992 61 D CA 1.288 55.301 54.000 0.022 0.000 0.833 61 D CB 0.134 40.942 40.800 0.012 0.000 0.954 61 D HN 0.291 nan 8.370 nan 0.000 0.455 62 E N -0.054 120.161 120.200 0.024 0.000 2.077 62 E HA -0.143 4.205 4.350 -0.002 0.000 0.193 62 E C 2.097 178.717 176.600 0.034 0.000 0.989 62 E CA 0.927 57.339 56.400 0.020 0.000 0.800 62 E CB -0.092 29.614 29.700 0.011 0.000 0.746 62 E HN 0.242 nan 8.360 nan 0.000 0.452 63 A N 1.343 124.191 122.820 0.048 0.000 1.908 63 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 63 A C 1.923 179.586 177.584 0.132 0.000 1.181 63 A CA 1.641 53.721 52.037 0.073 0.000 0.627 63 A CB -0.444 18.593 19.000 0.061 0.000 0.818 63 A HN 0.169 nan 8.150 nan 0.000 0.445 64 E N -0.734 119.543 120.200 0.129 0.000 2.150 64 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 64 E C 2.065 178.779 176.600 0.190 0.000 0.985 64 E CA 1.302 57.822 56.400 0.199 0.000 0.814 64 E CB -0.070 29.706 29.700 0.126 0.000 0.752 64 E HN 0.683 nan 8.360 nan 0.000 0.466 65 K N 0.897 121.363 120.400 0.110 0.000 2.057 65 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 65 K C 2.036 178.696 176.600 0.100 0.000 1.050 65 K CA 0.820 57.154 56.287 0.079 0.000 0.935 65 K CB 0.009 32.531 32.500 0.036 0.000 0.715 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.231 121.502 121.223 0.080 0.000 2.083 66 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 66 L C 2.384 179.408 176.870 0.257 0.000 1.083 66 L CA 1.341 56.206 54.840 0.041 0.000 0.752 66 L CB -0.462 41.519 42.059 -0.131 0.000 0.899 66 L HN 0.270 nan 8.230 nan 0.000 0.433 67 F N 0.890 120.938 119.950 0.164 0.000 2.102 67 F HA -0.266 4.260 4.527 -0.002 0.000 0.298 67 F C 2.511 178.508 175.800 0.329 0.000 1.105 67 F CA 1.203 59.374 58.000 0.285 0.000 1.239 67 F CB -0.003 39.154 39.000 0.262 0.000 0.991 67 F HN 0.147 nan 8.300 nan 0.000 0.474 68 N N 0.676 119.532 118.700 0.260 0.000 2.069 68 N HA -0.227 4.511 4.740 -0.002 0.000 0.191 68 N C 1.718 177.315 175.510 0.145 0.000 1.031 68 N CA 1.753 54.910 53.050 0.179 0.000 0.852 68 N CB -0.606 37.939 38.487 0.096 0.000 1.018 68 N HN 0.496 nan 8.380 nan 0.000 0.423 69 Q N 0.216 120.098 119.800 0.136 0.000 2.084 69 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 69 Q C 1.204 177.279 176.000 0.125 0.000 0.978 69 Q CA 1.254 57.121 55.803 0.106 0.000 0.844 69 Q CB -0.048 28.740 28.738 0.083 0.000 0.898 69 Q HN 0.353 nan 8.270 nan 0.000 0.426 70 D N -0.185 120.337 120.400 0.203 0.000 2.144 70 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 70 D C 1.946 178.377 176.300 0.218 0.000 0.984 70 D CA 0.872 54.999 54.000 0.212 0.000 0.834 70 D CB -0.106 40.896 40.800 0.337 0.000 0.955 70 D HN 0.053 nan 8.370 nan 0.000 0.465 71 V N 0.972 120.989 119.914 0.171 0.000 2.358 71 V HA -0.215 3.903 4.120 -0.002 0.000 0.246 71 V C 2.123 178.204 176.094 -0.021 0.000 1.047 71 V CA 1.716 64.002 62.300 -0.023 0.000 1.035 71 V CB -0.410 31.083 31.823 -0.550 0.000 0.658 71 V HN 0.078 nan 8.190 nan 0.000 0.452 72 D N 0.359 120.769 120.400 0.016 0.000 2.123 72 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 72 D C 2.135 178.438 176.300 0.005 0.000 0.992 72 D CA 1.642 55.654 54.000 0.019 0.000 0.833 72 D CB -0.157 40.669 40.800 0.043 0.000 0.954 72 D HN 0.362 nan 8.370 nan 0.000 0.455 73 A N 0.439 123.270 122.820 0.019 0.000 1.902 73 A HA 0.022 4.341 4.320 -0.002 0.000 0.217 73 A C 2.367 179.941 177.584 -0.017 0.000 1.181 73 A CA 2.275 54.312 52.037 -0.001 0.000 0.623 73 A CB -1.024 17.977 19.000 0.003 0.000 0.818 73 A HN 0.311 nan 8.150 nan 0.000 0.443 74 A N -0.488 122.336 122.820 0.006 0.000 1.865 74 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 74 A C 2.252 179.806 177.584 -0.051 0.000 1.191 74 A CA 1.911 53.951 52.037 0.005 0.000 0.623 74 A CB -1.089 17.974 19.000 0.105 0.000 0.826 74 A HN 0.404 nan 8.150 nan 0.000 0.444 75 V N -0.072 119.804 119.914 -0.064 0.000 2.255 75 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 75 V C 2.664 178.663 176.094 -0.158 0.000 1.051 75 V CA 2.454 64.673 62.300 -0.135 0.000 1.018 75 V CB -0.827 30.941 31.823 -0.091 0.000 0.641 75 V HN 0.544 nan 8.190 nan 0.000 0.445 76 R N -0.010 120.435 120.500 -0.091 0.000 2.120 76 R HA -0.108 4.231 4.340 -0.002 0.000 0.234 76 R C 2.416 178.666 176.300 -0.084 0.000 1.123 76 R CA 1.361 57.413 56.100 -0.079 0.000 0.975 76 R CB -0.777 29.497 30.300 -0.044 0.000 0.866 76 R HN 0.617 nan 8.270 nan 0.000 0.446 77 G N 0.869 109.622 108.800 -0.079 0.000 2.402 77 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 77 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 77 G C 1.416 176.260 174.900 -0.092 0.000 1.162 77 G CA 0.517 45.575 45.100 -0.071 0.000 0.777 77 G HN 0.165 nan 8.290 nan 0.000 0.539 78 I N 0.479 120.965 120.570 -0.139 0.000 2.179 78 I HA -0.145 4.023 4.170 -0.002 0.000 0.242 78 I C 2.588 178.600 176.117 -0.175 0.000 1.088 78 I CA 0.863 62.056 61.300 -0.178 0.000 1.357 78 I CB -0.151 37.647 38.000 -0.337 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N -0.104 120.994 121.223 -0.209 0.000 2.275 79 L HA -0.117 4.222 4.340 -0.002 0.000 0.215 79 L C 2.276 179.101 176.870 -0.074 0.000 1.119 79 L CA 1.001 55.754 54.840 -0.145 0.000 0.790 79 L CB -0.520 41.455 42.059 -0.139 0.000 0.919 79 L HN 0.163 nan 8.230 nan 0.000 0.443 80 R N -0.431 120.029 120.500 -0.067 0.000 2.300 80 R HA 0.078 4.417 4.340 -0.002 0.000 0.199 80 R C 0.557 176.838 176.300 -0.032 0.000 0.920 80 R CA -0.126 55.950 56.100 -0.041 0.000 1.046 80 R CB -0.056 30.222 30.300 -0.037 0.000 0.984 80 R HN 0.240 nan 8.270 nan 0.000 0.493 81 N N 0.747 119.425 118.700 -0.038 0.000 2.426 81 N HA 0.105 4.844 4.740 -0.002 0.000 0.275 81 N C 0.480 175.983 175.510 -0.012 0.000 1.019 81 N CA 0.080 53.115 53.050 -0.024 0.000 0.941 81 N CB 1.761 40.231 38.487 -0.027 0.000 1.123 81 N HN 0.000 nan 8.380 nan 0.000 0.486 82 A N 4.424 127.241 122.820 -0.005 0.000 1.972 82 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 82 A C 1.877 179.465 177.584 0.008 0.000 1.169 82 A CA 1.485 53.523 52.037 0.002 0.000 0.635 82 A CB -0.039 18.962 19.000 0.002 0.000 0.810 82 A HN 0.718 nan 8.150 nan 0.000 0.446 83 K N -0.497 119.908 120.400 0.008 0.000 2.137 83 K HA 0.230 4.549 4.320 -0.002 0.000 0.202 83 K C 1.664 178.277 176.600 0.021 0.000 1.052 83 K CA 0.718 57.013 56.287 0.014 0.000 0.961 83 K CB -0.187 32.322 32.500 0.016 0.000 0.741 83 K HN 0.480 nan 8.250 nan 0.000 0.452 84 L N 0.305 121.537 121.223 0.016 0.000 2.162 84 L HA 0.038 4.377 4.340 -0.002 0.000 0.205 84 L C 2.323 179.228 176.870 0.058 0.000 1.086 84 L CA 0.744 55.602 54.840 0.030 0.000 0.778 84 L CB -0.308 41.752 42.059 0.003 0.000 0.928 84 L HN 0.074 nan 8.230 nan 0.000 0.446 85 K N 0.818 121.237 120.400 0.031 0.000 2.044 85 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 85 K C -0.594 176.073 176.600 0.111 0.000 1.049 85 K CA 1.714 58.032 56.287 0.053 0.000 0.927 85 K CB -0.727 31.784 32.500 0.019 0.000 0.713 85 K HN 0.174 nan 8.250 nan 0.000 0.443 86 P HA -0.096 nan 4.420 nan 0.000 0.219 86 P C 1.370 178.722 177.300 0.086 0.000 1.150 86 P CA 0.894 64.037 63.100 0.072 0.000 0.814 86 P CB 0.041 31.766 31.700 0.041 0.000 0.787 87 V N -0.926 119.046 119.914 0.096 0.000 2.270 87 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 87 V C 2.474 178.653 176.094 0.142 0.000 1.043 87 V CA 1.684 64.042 62.300 0.097 0.000 1.014 87 V CB -1.534 30.339 31.823 0.084 0.000 0.645 87 V HN -0.011 nan 8.190 nan 0.000 0.447 88 Y N 1.491 121.818 120.300 0.045 0.000 2.128 88 Y HA -0.290 4.258 4.550 -0.003 0.000 0.284 88 Y C 2.437 178.367 175.900 0.049 0.000 1.154 88 Y CA 2.173 60.305 58.100 0.053 0.000 1.149 88 Y CB -0.291 38.190 38.460 0.036 0.000 0.976 88 Y HN 0.310 nan 8.280 nan 0.000 0.505 89 D N -0.745 119.778 120.400 0.204 0.000 2.182 89 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 89 D C 2.344 178.657 176.300 0.022 0.000 0.986 89 D CA 1.615 55.676 54.000 0.102 0.000 0.847 89 D CB -0.443 40.425 40.800 0.112 0.000 0.942 89 D HN 0.501 nan 8.370 nan 0.000 0.467 90 S N -0.567 115.153 115.700 0.034 0.000 2.522 90 S HA 0.017 4.486 4.470 -0.002 0.000 0.227 90 S C 1.029 175.654 174.600 0.042 0.000 0.986 90 S CA -0.119 58.102 58.200 0.034 0.000 0.929 90 S CB -0.126 63.099 63.200 0.042 0.000 0.769 90 S HN 0.091 nan 8.310 nan 0.000 0.529 91 L N 2.977 124.198 121.223 -0.003 0.000 2.421 91 L HA 0.385 4.723 4.340 -0.002 0.000 0.263 91 L C 0.574 177.400 176.870 -0.074 0.000 1.122 91 L CA -0.944 53.898 54.840 0.004 0.000 0.804 91 L CB 0.546 42.590 42.059 -0.026 0.000 1.150 91 L HN 0.377 nan 8.230 nan 0.000 0.457 92 D N 1.158 121.523 120.400 -0.059 0.000 2.398 92 D HA 0.096 4.735 4.640 -0.002 0.000 0.247 92 D C 0.773 176.980 176.300 -0.156 0.000 1.227 92 D CA -0.152 53.790 54.000 -0.096 0.000 0.980 92 D CB 1.392 42.132 40.800 -0.101 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.637 123.379 122.820 -0.129 0.000 1.908 93 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 93 A C 2.402 179.882 177.584 -0.173 0.000 1.181 93 A CA 1.700 53.666 52.037 -0.118 0.000 0.627 93 A CB -0.965 18.014 19.000 -0.035 0.000 0.818 93 A HN 0.446 nan 8.150 nan 0.000 0.445 94 V N 0.041 119.782 119.914 -0.287 0.000 2.295 94 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 94 V C 2.593 178.362 176.094 -0.542 0.000 1.049 94 V CA 2.245 64.191 62.300 -0.591 0.000 1.024 94 V CB -0.870 30.448 31.823 -0.842 0.000 0.648 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.311 119.950 120.500 -0.398 0.000 2.120 95 R HA -0.094 4.245 4.340 -0.002 0.000 0.234 95 R C 2.516 178.710 176.300 -0.176 0.000 1.123 95 R CA 1.107 57.030 56.100 -0.296 0.000 0.975 95 R CB -0.336 29.900 30.300 -0.107 0.000 0.866 95 R HN 0.486 nan 8.270 nan 0.000 0.446 96 R N 0.426 120.811 120.500 -0.192 0.000 2.081 96 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 96 R C 2.348 178.630 176.300 -0.031 0.000 1.131 96 R CA 1.420 57.409 56.100 -0.184 0.000 0.960 96 R CB -0.349 29.706 30.300 -0.407 0.000 0.856 96 R HN 0.203 nan 8.270 nan 0.000 0.436 97 A N 1.166 123.928 122.820 -0.097 0.000 1.902 97 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 97 A C 2.358 179.873 177.584 -0.115 0.000 1.181 97 A CA 1.738 53.749 52.037 -0.043 0.000 0.623 97 A CB -0.632 18.417 19.000 0.082 0.000 0.818 97 A HN 0.413 nan 8.150 nan 0.000 0.443 98 A N -0.674 121.965 122.820 -0.302 0.000 1.933 98 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 98 A C 2.128 179.587 177.584 -0.208 0.000 1.175 98 A CA 1.728 53.492 52.037 -0.454 0.000 0.628 98 A CB -0.549 17.726 19.000 -1.209 0.000 0.814 98 A HN 0.653 nan 8.150 nan 0.000 0.444 99 L N -0.111 121.123 121.223 0.017 0.000 2.056 99 L HA -0.047 4.292 4.340 -0.002 0.000 0.207 99 L C 2.194 179.133 176.870 0.116 0.000 1.078 99 L CA 1.569 56.544 54.840 0.225 0.000 0.749 99 L CB -0.381 41.882 42.059 0.340 0.000 0.901 99 L HN 0.429 nan 8.230 nan 0.000 0.433 100 I N -0.208 120.427 120.570 0.109 0.000 2.286 100 I HA -0.309 3.860 4.170 -0.002 0.000 0.248 100 I C 2.371 178.530 176.117 0.071 0.000 1.115 100 I CA 1.350 62.696 61.300 0.076 0.000 1.392 100 I CB -0.615 37.415 38.000 0.050 0.000 1.065 100 I HN 0.448 nan 8.210 nan 0.000 0.418 101 N N 1.457 120.177 118.700 0.032 0.000 2.058 101 N HA -0.192 4.547 4.740 -0.002 0.000 0.191 101 N C 1.962 177.542 175.510 0.117 0.000 1.037 101 N CA 1.804 54.887 53.050 0.054 0.000 0.848 101 N CB -0.130 38.374 38.487 0.029 0.000 1.021 101 N HN 0.270 nan 8.380 nan 0.000 0.422 102 M N -0.031 119.596 119.600 0.044 0.000 2.149 102 M HA -0.131 4.348 4.480 -0.002 0.000 0.261 102 M C 2.164 178.427 176.300 -0.062 0.000 1.064 102 M CA 1.040 56.292 55.300 -0.080 0.000 1.102 102 M CB -0.081 32.354 32.600 -0.276 0.000 1.369 102 M HN -0.038 nan 8.290 nan 0.000 0.408 103 V N -0.407 119.506 119.914 -0.001 0.000 2.427 103 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 103 V C 2.056 178.194 176.094 0.073 0.000 1.051 103 V CA 1.671 63.974 62.300 0.004 0.000 1.048 103 V CB -0.711 31.113 31.823 0.000 0.000 0.666 103 V HN 0.373 nan 8.190 nan 0.000 0.456 104 F N 0.609 120.550 119.950 -0.016 0.000 2.134 104 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 104 F C 2.555 178.378 175.800 0.038 0.000 1.097 104 F CA 2.321 60.333 58.000 0.020 0.000 1.264 104 F CB -0.103 38.927 39.000 0.050 0.000 1.001 104 F HN 0.128 nan 8.300 nan 0.000 0.479 105 Q N 0.139 120.124 119.800 0.309 0.000 2.049 105 Q HA -0.161 4.178 4.340 -0.002 0.000 0.198 105 Q C 1.893 177.952 176.000 0.098 0.000 0.971 105 Q CA 1.913 57.856 55.803 0.233 0.000 0.833 105 Q CB -0.065 28.840 28.738 0.279 0.000 0.896 105 Q HN 0.607 nan 8.270 nan 0.000 0.434 106 M N -2.310 117.307 119.600 0.028 0.000 2.313 106 M HA 0.424 4.903 4.480 -0.002 0.000 0.273 106 M C 0.371 176.657 176.300 -0.023 0.000 1.049 106 M CA 0.400 55.703 55.300 0.005 0.000 1.004 106 M CB 1.404 33.994 32.600 -0.016 0.000 1.461 106 M HN 0.107 nan 8.290 nan 0.000 0.514 107 G N 2.388 111.162 108.800 -0.045 0.000 2.705 107 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.686 107 G C 0.015 174.886 174.900 -0.048 0.000 1.285 107 G CA 0.079 45.148 45.100 -0.052 0.000 0.800 107 G HN 0.654 nan 8.290 nan 0.000 0.611 108 E N -0.144 120.029 120.200 -0.045 0.000 2.077 108 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 108 E C 2.277 178.863 176.600 -0.023 0.000 0.989 108 E CA 2.109 58.486 56.400 -0.039 0.000 0.800 108 E CB -0.312 29.364 29.700 -0.040 0.000 0.746 108 E HN 0.602 nan 8.360 nan 0.000 0.452 109 T N 0.294 114.839 114.554 -0.014 0.000 2.708 109 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 109 T C 1.729 176.448 174.700 0.032 0.000 1.037 109 T CA 1.388 63.492 62.100 0.006 0.000 1.146 109 T CB -0.706 68.163 68.868 0.003 0.000 0.865 109 T HN 0.466 nan 8.240 nan 0.000 0.435 110 G N 1.116 109.935 108.800 0.031 0.000 2.459 110 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 110 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 110 G C 1.709 176.678 174.900 0.115 0.000 1.183 110 G CA 1.052 46.201 45.100 0.081 0.000 0.776 110 G HN 0.442 nan 8.290 nan 0.000 0.552 111 V N 1.668 121.554 119.914 -0.046 0.000 2.407 111 V HA -0.096 4.023 4.120 -0.002 0.000 0.248 111 V C 3.304 179.409 176.094 0.018 0.000 1.055 111 V CA 1.818 64.015 62.300 -0.173 0.000 1.049 111 V CB -0.891 30.785 31.823 -0.246 0.000 0.662 111 V HN 0.474 nan 8.190 nan 0.000 0.455 112 A N 0.649 123.489 122.820 0.034 0.000 2.131 112 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 112 A C 2.258 179.901 177.584 0.098 0.000 1.158 112 A CA 1.636 53.704 52.037 0.050 0.000 0.665 112 A CB -0.883 18.132 19.000 0.025 0.000 0.795 112 A HN 0.564 nan 8.150 nan 0.000 0.460 113 G N -1.912 106.986 108.800 0.163 0.000 2.650 113 G HA2 0.075 4.034 3.960 -0.002 0.000 0.214 113 G HA3 0.075 4.034 3.960 -0.002 0.000 0.214 113 G C 0.571 175.565 174.900 0.156 0.000 1.136 113 G CA -0.040 45.149 45.100 0.147 0.000 0.789 113 G HN 0.477 nan 8.290 nan 0.000 0.536 114 F N 2.203 122.133 119.950 -0.034 0.000 2.833 114 F HA 0.158 4.683 4.527 -0.003 0.000 0.327 114 F C 2.024 177.803 175.800 -0.035 0.000 1.184 114 F CA -0.547 57.433 58.000 -0.034 0.000 1.328 114 F CB -0.080 38.883 39.000 -0.061 0.000 1.440 114 F HN -0.043 nan 8.300 nan 0.000 0.569 115 T N -0.417 114.188 114.554 0.085 0.000 2.597 115 T HA -0.284 4.065 4.350 -0.002 0.000 0.267 115 T C 1.975 176.690 174.700 0.025 0.000 1.053 115 T CA 1.820 63.944 62.100 0.042 0.000 1.165 115 T CB -0.134 68.741 68.868 0.011 0.000 0.863 115 T HN 0.391 nan 8.240 nan 0.000 0.427 116 N N 0.814 119.518 118.700 0.008 0.000 2.166 116 N HA -0.021 4.717 4.740 -0.002 0.000 0.186 116 N C 2.231 177.742 175.510 0.003 0.000 1.019 116 N CA 0.978 54.025 53.050 -0.005 0.000 0.856 116 N CB -0.536 37.940 38.487 -0.019 0.000 0.993 116 N HN 0.270 nan 8.380 nan 0.000 0.426 117 S N 1.257 116.981 115.700 0.040 0.000 2.368 117 S HA 0.046 4.515 4.470 -0.002 0.000 0.225 117 S C 2.151 176.740 174.600 -0.018 0.000 1.030 117 S CA 0.580 58.804 58.200 0.041 0.000 0.999 117 S CB -0.195 63.100 63.200 0.159 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 L N 1.052 122.280 121.223 0.008 0.000 2.042 118 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 118 L C 2.716 179.565 176.870 -0.035 0.000 1.076 118 L CA 1.415 56.242 54.840 -0.021 0.000 0.749 118 L CB -0.512 41.554 42.059 0.012 0.000 0.893 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.398 120.881 120.500 -0.028 0.000 2.081 119 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 119 R C 2.306 178.560 176.300 -0.077 0.000 1.131 119 R CA 1.574 57.648 56.100 -0.043 0.000 0.960 119 R CB -0.155 30.124 30.300 -0.034 0.000 0.856 119 R HN 0.287 nan 8.270 nan 0.000 0.436 120 M N 0.372 119.923 119.600 -0.082 0.000 2.229 120 M HA -0.126 4.353 4.480 -0.002 0.000 0.264 120 M C 2.152 178.340 176.300 -0.187 0.000 1.063 120 M CA 1.356 56.582 55.300 -0.123 0.000 1.114 120 M CB -0.049 32.497 32.600 -0.090 0.000 1.387 120 M HN 0.189 nan 8.290 nan 0.000 0.420 121 L N -0.471 120.669 121.223 -0.139 0.000 2.056 121 L HA -0.218 4.121 4.340 -0.002 0.000 0.207 121 L C 2.609 179.398 176.870 -0.135 0.000 1.078 121 L CA 1.332 56.106 54.840 -0.110 0.000 0.749 121 L CB -0.649 41.355 42.059 -0.092 0.000 0.901 121 L HN 0.385 nan 8.230 nan 0.000 0.433 122 Q N 0.005 119.747 119.800 -0.095 0.000 2.170 122 Q HA -0.246 4.093 4.340 -0.002 0.000 0.203 122 Q C 1.996 177.914 176.000 -0.136 0.000 0.976 122 Q CA 1.454 57.214 55.803 -0.072 0.000 0.858 122 Q CB 0.105 28.818 28.738 -0.041 0.000 0.907 122 Q HN 0.536 nan 8.270 nan 0.000 0.433 123 Q N -0.238 119.444 119.800 -0.196 0.000 2.444 123 Q HA 0.010 4.349 4.340 -0.002 0.000 0.206 123 Q C -0.442 175.326 176.000 -0.386 0.000 0.948 123 Q CA 0.225 55.893 55.803 -0.226 0.000 0.946 123 Q CB 0.442 29.069 28.738 -0.185 0.000 1.027 123 Q HN 0.199 nan 8.270 nan 0.000 0.513 124 K N 0.209 120.214 120.400 -0.658 0.000 3.117 124 K HA -0.195 4.124 4.320 -0.002 0.000 0.269 124 K C -0.754 175.034 176.600 -1.353 0.000 1.098 124 K CA 0.518 55.978 56.287 -1.378 0.000 0.785 124 K CB -1.350 30.667 32.500 -0.806 0.000 1.242 124 K HN 0.226 nan 8.250 nan 0.000 0.491 125 R N 0.289 120.289 120.500 -0.834 0.000 3.070 125 R HA 0.122 4.460 4.340 -0.002 0.000 0.252 125 R C 0.728 176.858 176.300 -0.283 0.000 1.370 125 R CA -0.400 55.422 56.100 -0.465 0.000 1.482 125 R CB -0.184 29.966 30.300 -0.250 0.000 1.220 125 R HN 0.274 nan 8.270 nan 0.000 0.622 126 W N 0.814 122.112 121.300 -0.003 0.000 2.317 126 W HA -0.212 4.448 4.660 -0.000 0.000 0.318 126 W C 1.220 177.751 176.519 0.020 0.000 1.227 126 W CA 0.594 57.947 57.345 0.014 0.000 1.269 126 W CB -0.103 29.376 29.460 0.033 0.000 1.155 126 W HN 0.361 nan 8.180 nan 0.000 0.484 127 D N 0.150 120.682 120.400 0.220 0.000 2.144 127 D HA -0.144 4.495 4.640 -0.002 0.000 0.200 127 D C 1.777 178.124 176.300 0.079 0.000 0.978 127 D CA 1.514 55.594 54.000 0.133 0.000 0.833 127 D CB -0.548 40.309 40.800 0.095 0.000 0.961 127 D HN 0.328 nan 8.370 nan 0.000 0.470 128 E N 0.521 120.744 120.200 0.039 0.000 2.106 128 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 128 E C 2.089 178.703 176.600 0.022 0.000 0.984 128 E CA 0.928 57.334 56.400 0.011 0.000 0.806 128 E CB -0.042 29.642 29.700 -0.026 0.000 0.750 128 E HN 0.200 nan 8.360 nan 0.000 0.458 129 A N 1.505 124.346 122.820 0.035 0.000 1.933 129 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 129 A C 2.395 180.031 177.584 0.085 0.000 1.175 129 A CA 1.571 53.631 52.037 0.038 0.000 0.628 129 A CB -0.647 18.367 19.000 0.023 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.530 122.366 122.820 0.126 0.000 1.902 130 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 130 A C 2.226 179.857 177.584 0.078 0.000 1.181 130 A CA 1.853 53.977 52.037 0.145 0.000 0.623 130 A CB -0.902 18.190 19.000 0.154 0.000 0.818 130 A HN 0.389 nan 8.150 nan 0.000 0.443 131 V N 0.997 120.936 119.914 0.042 0.000 2.358 131 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 131 V C 2.486 178.573 176.094 -0.013 0.000 1.047 131 V CA 2.082 64.378 62.300 -0.008 0.000 1.035 131 V CB -0.900 30.919 31.823 -0.007 0.000 0.658 131 V HN 0.739 nan 8.190 nan 0.000 0.452 132 N N 0.175 118.887 118.700 0.021 0.000 2.188 132 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 132 N C 1.880 177.440 175.510 0.084 0.000 1.018 132 N CA 1.273 54.340 53.050 0.027 0.000 0.858 132 N CB -0.033 38.469 38.487 0.025 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.785 122.105 121.223 0.162 0.000 2.131 133 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 133 L C 2.470 179.535 176.870 0.325 0.000 1.092 133 L CA 0.986 56.042 54.840 0.361 0.000 0.759 133 L CB -0.321 42.007 42.059 0.448 0.000 0.903 133 L HN 0.161 nan 8.230 nan 0.000 0.435 134 A N -0.594 122.238 122.820 0.021 0.000 2.121 134 A HA -0.110 4.208 4.320 -0.002 0.000 0.218 134 A C 1.342 178.757 177.584 -0.283 0.000 1.154 134 A CA 0.797 52.578 52.037 -0.426 0.000 0.679 134 A CB -0.239 18.292 19.000 -0.781 0.000 0.795 134 A HN 0.240 nan 8.150 nan 0.000 0.458 135 K N 1.800 122.152 120.400 -0.080 0.000 2.307 135 K HA 0.234 4.552 4.320 -0.002 0.000 0.240 135 K C -0.633 175.982 176.600 0.024 0.000 1.214 135 K CA 0.250 56.515 56.287 -0.036 0.000 1.149 135 K CB -0.184 32.291 32.500 -0.042 0.000 1.668 135 K HN 0.530 nan 8.250 nan 0.000 0.314 136 S N -1.094 114.680 115.700 0.123 0.000 2.565 136 S HA 0.269 4.738 4.470 -0.002 0.000 0.269 136 S C 0.546 175.293 174.600 0.246 0.000 1.153 136 S CA -1.146 57.154 58.200 0.167 0.000 0.835 136 S CB 1.995 65.396 63.200 0.335 0.000 1.122 136 S HN 0.494 nan 8.310 nan 0.000 0.462 137 R N -0.050 120.573 120.500 0.206 0.000 2.091 137 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 137 R C 1.927 178.403 176.300 0.295 0.000 1.136 137 R CA 2.204 58.427 56.100 0.204 0.000 0.959 137 R CB -0.554 29.848 30.300 0.169 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.661 122.089 121.300 0.213 0.000 2.302 138 W HA -0.336 4.323 4.660 -0.000 0.000 0.320 138 W C 1.900 178.548 176.519 0.216 0.000 1.241 138 W CA 2.114 59.603 57.345 0.240 0.000 1.264 138 W CB -0.960 28.721 29.460 0.369 0.000 1.154 138 W HN 0.238 nan 8.180 nan 0.000 0.483 139 Y N 1.608 121.902 120.300 -0.010 0.000 2.145 139 Y HA -0.244 4.305 4.550 -0.002 0.000 0.286 139 Y C 2.181 177.980 175.900 -0.169 0.000 1.145 139 Y CA 2.751 60.670 58.100 -0.302 0.000 1.148 139 Y CB -0.979 37.426 38.460 -0.091 0.000 0.981 139 Y HN 0.025 nan 8.280 nan 0.000 0.507 140 N N -0.554 118.205 118.700 0.098 0.000 2.244 140 N HA -0.168 4.571 4.740 -0.002 0.000 0.183 140 N C 1.636 177.102 175.510 -0.073 0.000 1.016 140 N CA 1.345 54.403 53.050 0.013 0.000 0.866 140 N CB -0.078 38.469 38.487 0.100 0.000 0.980 140 N HN 0.371 nan 8.380 nan 0.000 0.430 141 Q N -0.493 119.282 119.800 -0.041 0.000 2.163 141 Q HA 0.059 4.398 4.340 -0.002 0.000 0.198 141 Q C 0.448 176.388 176.000 -0.100 0.000 0.954 141 Q CA 1.062 56.842 55.803 -0.039 0.000 0.851 141 Q CB 0.020 28.778 28.738 0.034 0.000 0.928 141 Q HN 0.438 nan 8.270 nan 0.000 0.459 142 T N -1.760 112.681 114.554 -0.189 0.000 3.410 142 T HA 0.298 4.647 4.350 -0.002 0.000 0.328 142 T C -2.338 172.113 174.700 -0.415 0.000 1.567 142 T CA -1.594 60.372 62.100 -0.224 0.000 1.626 142 T CB 1.304 70.103 68.868 -0.115 0.000 0.939 142 T HN -0.112 nan 8.240 nan 0.000 0.656 143 P HA -0.083 nan 4.420 nan 0.000 0.216 143 P C 1.311 178.331 177.300 -0.467 0.000 1.153 143 P CA 1.056 63.746 63.100 -0.684 0.000 0.848 143 P CB 0.207 31.547 31.700 -0.600 0.000 0.787 144 N N -0.218 118.309 118.700 -0.288 0.000 2.142 144 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 144 N C 1.995 177.396 175.510 -0.183 0.000 1.023 144 N CA 0.945 53.874 53.050 -0.202 0.000 0.852 144 N CB -0.671 37.731 38.487 -0.142 0.000 0.998 144 N HN 0.186 nan 8.380 nan 0.000 0.424 145 R N 0.876 121.277 120.500 -0.165 0.000 2.075 145 R HA 0.026 4.365 4.340 -0.002 0.000 0.232 145 R C 2.019 178.257 176.300 -0.103 0.000 1.126 145 R CA 1.298 57.351 56.100 -0.078 0.000 0.963 145 R CB -0.187 30.121 30.300 0.013 0.000 0.858 145 R HN 0.142 nan 8.270 nan 0.000 0.435 146 A N 1.369 123.968 122.820 -0.368 0.000 1.933 146 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 146 A C 1.956 179.446 177.584 -0.157 0.000 1.175 146 A CA 1.558 53.231 52.037 -0.607 0.000 0.628 146 A CB -0.353 17.877 19.000 -1.284 0.000 0.814 146 A HN 0.347 nan 8.150 nan 0.000 0.444 147 K N -0.630 119.689 120.400 -0.135 0.000 2.097 147 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 147 K C 2.288 178.895 176.600 0.011 0.000 1.049 147 K CA 1.368 57.658 56.287 0.004 0.000 0.933 147 K CB -0.192 32.284 32.500 -0.039 0.000 0.717 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.467 120.936 120.500 -0.051 0.000 2.081 148 R HA -0.064 4.274 4.340 -0.002 0.000 0.235 148 R C 2.286 178.640 176.300 0.091 0.000 1.131 148 R CA 1.035 57.080 56.100 -0.093 0.000 0.960 148 R CB -0.239 29.849 30.300 -0.353 0.000 0.856 148 R HN 0.127 nan 8.270 nan 0.000 0.436 149 I N 0.986 121.669 120.570 0.188 0.000 2.252 149 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 149 I C 2.378 178.625 176.117 0.215 0.000 1.102 149 I CA 1.393 62.825 61.300 0.219 0.000 1.385 149 I CB -0.839 37.423 38.000 0.436 0.000 1.064 149 I HN 0.154 nan 8.210 nan 0.000 0.414 150 I N 0.525 121.295 120.570 0.332 0.000 2.208 150 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 150 I C 2.458 178.715 176.117 0.233 0.000 1.097 150 I CA 1.523 63.044 61.300 0.368 0.000 1.363 150 I CB -0.547 37.642 38.000 0.316 0.000 1.051 150 I HN 0.191 nan 8.210 nan 0.000 0.413 151 T N -0.141 114.491 114.554 0.131 0.000 2.788 151 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 151 T C 1.887 176.596 174.700 0.014 0.000 1.044 151 T CA 1.920 64.060 62.100 0.067 0.000 1.139 151 T CB -0.287 68.601 68.868 0.034 0.000 0.867 151 T HN 0.386 nan 8.240 nan 0.000 0.454 152 T N 1.393 115.938 114.554 -0.015 0.000 2.746 152 T HA 0.004 4.353 4.350 -0.002 0.000 0.267 152 T C 1.584 176.142 174.700 -0.237 0.000 1.039 152 T CA 1.043 63.041 62.100 -0.169 0.000 1.142 152 T CB -0.500 68.238 68.868 -0.217 0.000 0.866 152 T HN 0.401 nan 8.240 nan 0.000 0.444 153 F N 0.774 120.666 119.950 -0.096 0.000 2.259 153 F HA 0.066 4.593 4.527 -0.001 0.000 0.298 153 F C 2.793 178.452 175.800 -0.234 0.000 1.088 153 F CA 0.558 58.467 58.000 -0.153 0.000 1.358 153 F CB -0.039 38.990 39.000 0.047 0.000 1.040 153 F HN -0.052 nan 8.300 nan 0.000 0.505 154 R N 0.059 120.621 120.500 0.103 0.000 2.066 154 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 154 R C 2.285 178.506 176.300 -0.132 0.000 1.131 154 R CA 2.010 58.147 56.100 0.061 0.000 0.955 154 R CB -0.397 29.968 30.300 0.107 0.000 0.851 154 R HN 0.321 nan 8.270 nan 0.000 0.432 155 T N -4.325 110.135 114.554 -0.157 0.000 3.037 155 T HA 0.159 4.508 4.350 -0.002 0.000 0.252 155 T C 1.300 175.826 174.700 -0.291 0.000 1.073 155 T CA 0.600 62.591 62.100 -0.183 0.000 1.091 155 T CB 0.615 69.422 68.868 -0.101 0.000 0.935 155 T HN 0.386 nan 8.240 nan 0.000 0.488 156 G N 1.728 110.296 108.800 -0.387 0.000 2.160 156 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.251 156 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.251 156 G C 0.241 174.914 174.900 -0.379 0.000 1.008 156 G CA 0.864 45.705 45.100 -0.433 0.000 0.724 156 G HN 1.275 nan 8.290 nan 0.000 0.514 157 T N -4.837 109.520 114.554 -0.329 0.000 2.888 157 T HA 0.592 4.940 4.350 -0.002 0.000 0.288 157 T C 0.382 174.912 174.700 -0.282 0.000 1.063 157 T CA -0.472 61.463 62.100 -0.275 0.000 1.010 157 T CB 1.309 70.119 68.868 -0.097 0.000 1.214 157 T HN 0.286 nan 8.240 nan 0.000 0.533 158 W N 0.356 121.655 121.300 -0.002 0.000 3.330 158 W HA 0.234 4.894 4.660 -0.001 0.000 0.348 158 W C 0.973 177.551 176.519 0.098 0.000 1.205 158 W CA -0.574 56.803 57.345 0.054 0.000 1.841 158 W CB 0.114 29.587 29.460 0.022 0.000 1.084 158 W HN 0.731 nan 8.180 nan 0.000 0.665 159 D N 0.926 121.455 120.400 0.214 0.000 2.149 159 D HA -0.253 4.386 4.640 -0.002 0.000 0.194 159 D C 2.192 178.563 176.300 0.119 0.000 1.001 159 D CA 1.859 55.943 54.000 0.138 0.000 0.849 159 D CB -0.672 40.166 40.800 0.063 0.000 0.939 159 D HN 0.231 nan 8.370 nan 0.000 0.449 160 A N -0.468 122.419 122.820 0.112 0.000 2.121 160 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 160 A C 1.480 178.960 177.584 -0.174 0.000 1.154 160 A CA 0.911 52.918 52.037 -0.049 0.000 0.679 160 A CB -0.553 18.378 19.000 -0.115 0.000 0.795 160 A HN 0.297 nan 8.150 nan 0.000 0.458 161 Y N -0.641 119.726 120.300 0.111 0.000 2.442 161 Y HA 0.225 4.773 4.550 -0.002 0.000 0.250 161 Y C 0.548 176.476 175.900 0.047 0.000 1.113 161 Y CA -0.143 58.008 58.100 0.085 0.000 1.273 161 Y CB 0.371 38.907 38.460 0.126 0.000 1.138 161 Y HN 0.047 nan 8.280 nan 0.000 0.522 162 K N 1.440 121.951 120.400 0.185 0.000 2.322 162 K HA 0.158 4.476 4.320 -0.002 0.000 0.283 162 K C -0.160 176.472 176.600 0.054 0.000 1.042 162 K CA 0.730 57.080 56.287 0.105 0.000 0.958 162 K CB 0.529 33.089 32.500 0.100 0.000 0.984 162 K HN 0.376 nan 8.250 nan 0.000 0.473 163 N N -0.223 118.499 118.700 0.036 0.000 2.239 163 N HA -0.183 4.556 4.740 -0.002 0.000 0.210 163 N C -0.362 175.156 175.510 0.013 0.000 1.654 163 N CA 0.421 53.480 53.050 0.015 0.000 3.612 163 N CB -1.101 37.388 38.487 0.003 0.000 1.335 163 N HN 0.275 nan 8.380 nan 0.000 0.983 164 L N 0.000 121.233 121.223 0.016 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.070 42.059 0.019 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502