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 1qtv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYEIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.754 176.300 -0.911 0.000 1.140 1 M CA 0.000 54.797 55.300 -0.838 0.000 0.988 1 M CB 0.000 31.808 32.600 -1.321 0.000 1.302 2 N N 2.423 120.694 118.700 -0.715 0.000 3.204 2 N HA 0.508 5.248 4.740 -0.001 0.000 0.285 2 N C -0.068 175.272 175.510 -0.284 0.000 1.536 2 N CA -0.653 52.165 53.050 -0.386 0.000 0.832 2 N CB 0.295 38.727 38.487 -0.091 0.000 1.645 2 N HN 0.614 nan 8.380 nan 0.000 0.586 3 I N -0.457 120.061 120.570 -0.085 0.000 2.286 3 I HA 0.026 4.196 4.170 -0.001 0.000 0.248 3 I C 1.161 177.147 176.117 -0.219 0.000 1.115 3 I CA 1.391 62.600 61.300 -0.151 0.000 1.392 3 I CB -0.447 37.437 38.000 -0.195 0.000 1.065 3 I HN 0.588 nan 8.210 nan 0.000 0.418 4 F N 1.040 120.916 119.950 -0.123 0.000 2.113 4 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 4 F C 2.494 178.320 175.800 0.043 0.000 1.103 4 F CA 1.872 59.844 58.000 -0.047 0.000 1.248 4 F CB -0.675 38.275 39.000 -0.084 0.000 0.999 4 F HN 0.096 nan 8.300 nan 0.000 0.475 5 E N -0.111 120.156 120.200 0.111 0.000 2.085 5 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 5 E C 2.203 178.774 176.600 -0.049 0.000 0.994 5 E CA 1.373 57.772 56.400 -0.001 0.000 0.801 5 E CB -0.306 29.312 29.700 -0.137 0.000 0.743 5 E HN 0.432 nan 8.360 nan 0.000 0.453 6 M N 0.774 120.274 119.600 -0.166 0.000 2.084 6 M HA -0.212 4.267 4.480 -0.001 0.000 0.259 6 M C 2.262 178.529 176.300 -0.055 0.000 1.072 6 M CA 1.638 56.790 55.300 -0.247 0.000 1.107 6 M CB -0.119 32.270 32.600 -0.352 0.000 1.299 6 M HN 0.134 nan 8.290 nan 0.000 0.413 7 L N -0.356 120.834 121.223 -0.054 0.000 2.083 7 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 7 L C 2.624 179.469 176.870 -0.042 0.000 1.083 7 L CA 1.137 55.936 54.840 -0.068 0.000 0.752 7 L CB -0.630 41.315 42.059 -0.190 0.000 0.899 7 L HN 0.354 nan 8.230 nan 0.000 0.433 8 R N 0.794 121.318 120.500 0.039 0.000 2.105 8 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 8 R C 2.017 178.304 176.300 -0.022 0.000 1.135 8 R CA 1.583 57.650 56.100 -0.054 0.000 0.967 8 R CB -0.476 29.849 30.300 0.041 0.000 0.861 8 R HN 0.285 nan 8.270 nan 0.000 0.442 9 I N 0.359 120.954 120.570 0.041 0.000 2.142 9 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 9 I C 1.452 177.613 176.117 0.073 0.000 1.078 9 I CA 1.701 63.048 61.300 0.079 0.000 1.343 9 I CB -0.374 37.733 38.000 0.179 0.000 1.046 9 I HN 0.207 nan 8.210 nan 0.000 0.405 10 D N 0.361 120.828 120.400 0.112 0.000 2.219 10 D HA -0.125 4.514 4.640 -0.001 0.000 0.205 10 D C 1.913 178.247 176.300 0.057 0.000 0.970 10 D CA 1.027 55.088 54.000 0.102 0.000 0.851 10 D CB -0.027 40.866 40.800 0.155 0.000 0.943 10 D HN 0.406 nan 8.370 nan 0.000 0.488 11 E N -0.138 120.073 120.200 0.018 0.000 2.447 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.204 11 E C 1.381 177.966 176.600 -0.024 0.000 0.977 11 E CA 0.334 56.751 56.400 0.028 0.000 0.950 11 E CB 1.010 30.727 29.700 0.028 0.000 0.975 11 E HN 0.156 nan 8.360 nan 0.000 0.496 12 G N 1.917 110.683 108.800 -0.057 0.000 2.697 12 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.240 12 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.240 12 G C -0.791 174.052 174.900 -0.095 0.000 1.346 12 G CA 0.007 45.060 45.100 -0.078 0.000 0.887 12 G HN 0.196 nan 8.290 nan 0.000 0.569 13 L N 0.128 121.298 121.223 -0.089 0.000 2.516 13 L HA 0.800 5.139 4.340 -0.001 0.000 0.267 13 L C -0.352 176.485 176.870 -0.055 0.000 0.957 13 L CA -0.675 54.128 54.840 -0.061 0.000 0.860 13 L CB 1.714 43.743 42.059 -0.050 0.000 1.265 13 L HN 0.836 nan 8.230 nan 0.000 0.403 14 R N 6.244 126.742 120.500 -0.003 0.000 2.538 14 R HA 0.475 4.814 4.340 -0.001 0.000 0.292 14 R C -0.070 176.297 176.300 0.112 0.000 1.008 14 R CA -0.753 55.356 56.100 0.016 0.000 0.896 14 R CB 1.816 32.055 30.300 -0.102 0.000 1.187 14 R HN 0.695 nan 8.270 nan 0.000 0.440 15 L N 0.867 122.138 121.223 0.079 0.000 2.599 15 L HA 0.127 4.466 4.340 -0.001 0.000 0.230 15 L C -0.091 176.840 176.870 0.102 0.000 1.141 15 L CA 0.725 55.614 54.840 0.081 0.000 0.877 15 L CB -0.433 41.655 42.059 0.049 0.000 1.009 15 L HN 0.252 nan 8.230 nan 0.000 0.447 16 K N 0.499 120.986 120.400 0.146 0.000 2.316 16 K HA 0.490 4.809 4.320 -0.001 0.000 0.251 16 K C -0.255 176.501 176.600 0.260 0.000 0.934 16 K CA -0.711 55.674 56.287 0.162 0.000 0.802 16 K CB 2.019 34.601 32.500 0.137 0.000 1.171 16 K HN -0.117 nan 8.250 nan 0.000 0.426 17 I N 4.053 124.730 120.570 0.179 0.000 2.775 17 I HA -0.050 4.120 4.170 -0.001 0.000 0.290 17 I C -0.083 176.182 176.117 0.248 0.000 1.203 17 I CA 0.318 61.715 61.300 0.162 0.000 1.433 17 I CB -0.346 37.731 38.000 0.129 0.000 1.354 17 I HN 0.581 nan 8.210 nan 0.000 0.579 18 Y N 4.312 124.706 120.300 0.157 0.000 2.597 18 Y HA 0.585 5.134 4.550 -0.001 0.000 0.340 18 Y C -1.026 174.880 175.900 0.010 0.000 1.097 18 Y CA -1.561 56.590 58.100 0.086 0.000 1.037 18 Y CB 0.916 39.407 38.460 0.051 0.000 1.305 18 Y HN 0.319 nan 8.280 nan 0.000 0.463 19 K N 2.119 122.533 120.400 0.022 0.000 2.118 19 K HA 0.219 4.539 4.320 -0.001 0.000 0.264 19 K C -0.819 175.807 176.600 0.043 0.000 1.000 19 K CA -0.632 55.540 56.287 -0.192 0.000 0.929 19 K CB 0.680 33.033 32.500 -0.244 0.000 1.021 19 K HN 0.885 nan 8.250 nan 0.000 0.463 20 D N -0.423 119.950 120.400 -0.045 0.000 2.385 20 D HA -0.021 4.618 4.640 -0.001 0.000 0.254 20 D C 0.868 177.146 176.300 -0.036 0.000 1.053 20 D CA -0.499 53.540 54.000 0.065 0.000 0.992 20 D CB 1.078 41.920 40.800 0.071 0.000 1.145 20 D HN 0.498 nan 8.370 nan 0.000 0.523 21 T N -1.140 113.404 114.554 -0.017 0.000 2.918 21 T HA -0.249 4.100 4.350 -0.001 0.000 0.271 21 T C 1.060 175.678 174.700 -0.137 0.000 1.104 21 T CA 1.768 63.833 62.100 -0.058 0.000 1.114 21 T CB -0.256 68.592 68.868 -0.034 0.000 0.855 21 T HN 0.424 nan 8.240 nan 0.000 0.518 22 E N -0.748 119.302 120.200 -0.249 0.000 2.465 22 E HA 0.362 4.712 4.350 -0.001 0.000 0.191 22 E C 1.526 177.772 176.600 -0.590 0.000 1.053 22 E CA 0.617 56.723 56.400 -0.490 0.000 0.869 22 E CB -0.421 28.759 29.700 -0.867 0.000 0.977 22 E HN 0.593 nan 8.360 nan 0.000 0.483 23 G N -0.257 108.348 108.800 -0.324 0.000 2.304 23 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.252 23 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.252 23 G C 0.250 175.030 174.900 -0.200 0.000 1.014 23 G CA 0.471 45.442 45.100 -0.215 0.000 0.619 23 G HN 0.407 nan 8.290 nan 0.000 0.525 24 Y N -0.537 119.655 120.300 -0.180 0.000 2.459 24 Y HA 0.366 4.915 4.550 -0.002 0.000 0.349 24 Y C 0.955 176.639 175.900 -0.361 0.000 1.266 24 Y CA -0.748 57.230 58.100 -0.204 0.000 1.483 24 Y CB 0.325 38.743 38.460 -0.070 0.000 1.362 24 Y HN 0.147 nan 8.280 nan 0.000 0.628 25 Y N 1.736 122.092 120.300 0.094 0.000 2.404 25 Y HA 0.155 4.704 4.550 -0.002 0.000 0.344 25 Y C 0.302 176.110 175.900 -0.154 0.000 0.995 25 Y CA -0.137 57.925 58.100 -0.063 0.000 1.201 25 Y CB 0.315 38.751 38.460 -0.040 0.000 1.151 25 Y HN 0.468 nan 8.280 nan 0.000 0.517 26 E N 3.424 123.458 120.200 -0.276 0.000 2.423 26 E HA 0.671 5.020 4.350 -0.001 0.000 0.269 26 E C -1.206 175.091 176.600 -0.506 0.000 0.948 26 E CA -1.110 55.045 56.400 -0.408 0.000 0.802 26 E CB 3.534 32.841 29.700 -0.655 0.000 1.339 26 E HN 0.552 nan 8.360 nan 0.000 0.445 27 I N -1.171 119.337 120.570 -0.103 0.000 2.961 27 I HA 0.402 4.571 4.170 -0.001 0.000 0.303 27 I C 0.245 176.547 176.117 0.308 0.000 1.505 27 I CA 0.363 61.769 61.300 0.178 0.000 0.964 27 I CB 1.722 39.793 38.000 0.119 0.000 1.348 27 I HN 0.722 nan 8.210 nan 0.000 0.508 28 G N 4.606 113.579 108.800 0.288 0.000 2.591 28 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.298 28 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.298 28 G C -0.046 174.942 174.900 0.146 0.000 1.195 28 G CA 0.478 45.688 45.100 0.184 0.000 0.989 28 G HN 0.789 nan 8.290 nan 0.000 0.551 29 I N 2.630 123.232 120.570 0.053 0.000 2.243 29 I HA 0.474 4.644 4.170 -0.001 0.000 0.289 29 I C 1.419 177.619 176.117 0.138 0.000 1.140 29 I CA 0.792 62.018 61.300 -0.124 0.000 1.289 29 I CB 0.182 37.757 38.000 -0.708 0.000 1.498 29 I HN 1.721 nan 8.210 nan 0.000 0.561 30 G N 2.833 111.791 108.800 0.264 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.147 175.187 174.900 0.234 0.000 1.025 30 G CA 0.006 45.318 45.100 0.353 0.000 0.769 30 G HN 0.745 nan 8.290 nan 0.000 0.507 31 H N -0.425 118.737 119.070 0.155 0.000 2.864 31 H HA 0.499 5.054 4.556 -0.001 0.000 0.281 31 H C 0.636 175.972 175.328 0.012 0.000 1.093 31 H CA -0.820 55.267 56.048 0.065 0.000 1.453 31 H CB 0.513 30.328 29.762 0.088 0.000 1.462 31 H HN 0.349 nan 8.280 nan 0.000 0.480 32 L N 6.034 126.959 121.223 -0.496 0.000 2.418 32 L HA 0.082 4.421 4.340 -0.001 0.000 0.274 32 L C -0.213 176.554 176.870 -0.171 0.000 1.135 32 L CA 0.482 55.172 54.840 -0.251 0.000 0.870 32 L CB 0.141 42.077 42.059 -0.204 0.000 1.154 32 L HN 0.874 nan 8.230 nan 0.000 0.462 33 L N 3.122 124.349 121.223 0.006 0.000 2.200 33 L HA 0.232 4.571 4.340 -0.001 0.000 0.200 33 L C 0.665 177.542 176.870 0.013 0.000 1.072 33 L CA 0.857 55.740 54.840 0.072 0.000 0.787 33 L CB 0.092 42.208 42.059 0.095 0.000 0.957 33 L HN 0.822 nan 8.230 nan 0.000 0.459 34 T N -1.856 112.703 114.554 0.010 0.000 3.128 34 T HA 0.124 4.473 4.350 -0.001 0.000 0.363 34 T C -0.478 174.160 174.700 -0.104 0.000 1.610 34 T CA -0.658 61.417 62.100 -0.042 0.000 1.126 34 T CB 1.382 70.238 68.868 -0.021 0.000 1.416 34 T HN -0.033 nan 8.240 nan 0.000 0.480 35 K N 1.685 121.922 120.400 -0.271 0.000 2.522 35 K HA 0.225 4.545 4.320 -0.001 0.000 0.194 35 K C 0.738 177.190 176.600 -0.246 0.000 1.026 35 K CA 0.046 55.988 56.287 -0.576 0.000 1.119 35 K CB 0.115 32.254 32.500 -0.601 0.000 0.856 35 K HN 0.591 nan 8.250 nan 0.000 0.513 36 S N -0.777 114.896 115.700 -0.044 0.000 2.726 36 S HA 0.435 4.904 4.470 -0.001 0.000 0.308 36 S C -2.330 172.386 174.600 0.193 0.000 1.115 36 S CA -1.338 56.887 58.200 0.042 0.000 0.965 36 S CB 1.557 64.756 63.200 -0.002 0.000 1.145 36 S HN -0.188 nan 8.310 nan 0.000 0.532 37 P HA 0.208 nan 4.420 nan 0.000 0.249 37 P C 0.043 177.428 177.300 0.140 0.000 1.229 37 P CA 0.129 63.383 63.100 0.257 0.000 0.788 37 P CB -0.049 31.750 31.700 0.164 0.000 1.072 38 S N 0.535 116.221 115.700 -0.023 0.000 2.430 38 S HA 0.208 4.677 4.470 -0.001 0.000 0.289 38 S C 1.058 175.439 174.600 -0.365 0.000 1.143 38 S CA -0.646 57.480 58.200 -0.124 0.000 1.067 38 S CB 0.106 63.255 63.200 -0.086 0.000 0.964 38 S HN -0.102 nan 8.310 nan 0.000 0.485 39 L N 6.085 127.093 121.223 -0.359 0.000 2.191 39 L HA -0.049 4.291 4.340 -0.001 0.000 0.212 39 L C 2.083 178.782 176.870 -0.285 0.000 1.103 39 L CA 1.670 56.229 54.840 -0.468 0.000 0.769 39 L CB -0.366 41.573 42.059 -0.201 0.000 0.908 39 L HN 0.692 nan 8.230 nan 0.000 0.438 40 N N -0.263 118.330 118.700 -0.178 0.000 2.142 40 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 40 N C 1.806 177.241 175.510 -0.125 0.000 1.023 40 N CA 1.395 54.376 53.050 -0.116 0.000 0.852 40 N CB -0.187 38.257 38.487 -0.072 0.000 0.998 40 N HN 0.509 nan 8.380 nan 0.000 0.424 41 A N 1.572 124.304 122.820 -0.146 0.000 1.841 41 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 41 A C 2.442 179.939 177.584 -0.145 0.000 1.199 41 A CA 2.271 54.231 52.037 -0.128 0.000 0.621 41 A CB -1.118 17.812 19.000 -0.117 0.000 0.835 41 A HN 0.328 nan 8.150 nan 0.000 0.445 42 A N -0.567 122.105 122.820 -0.246 0.000 1.917 42 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 42 A C 2.118 179.624 177.584 -0.130 0.000 1.182 42 A CA 2.336 54.245 52.037 -0.213 0.000 0.633 42 A CB -0.555 18.189 19.000 -0.426 0.000 0.819 42 A HN 0.555 nan 8.150 nan 0.000 0.448 43 K N -0.369 119.939 120.400 -0.153 0.000 2.063 43 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 43 K C 2.536 179.102 176.600 -0.058 0.000 1.048 43 K CA 1.589 57.825 56.287 -0.087 0.000 0.928 43 K CB -0.234 32.216 32.500 -0.083 0.000 0.713 43 K HN 0.546 nan 8.250 nan 0.000 0.442 44 S N 0.821 116.483 115.700 -0.063 0.000 2.351 44 S HA -0.212 4.257 4.470 -0.001 0.000 0.220 44 S C 1.787 176.369 174.600 -0.031 0.000 1.035 44 S CA 1.395 59.569 58.200 -0.042 0.000 1.031 44 S CB -0.275 62.900 63.200 -0.041 0.000 0.928 44 S HN 0.220 nan 8.310 nan 0.000 0.433 45 E N 0.917 121.097 120.200 -0.033 0.000 2.086 45 E HA -0.197 4.152 4.350 -0.001 0.000 0.200 45 E C 2.133 178.730 176.600 -0.005 0.000 1.012 45 E CA 1.483 57.876 56.400 -0.012 0.000 0.812 45 E CB -0.814 28.884 29.700 -0.004 0.000 0.743 45 E HN 0.555 nan 8.360 nan 0.000 0.453 46 L N 1.957 123.174 121.223 -0.011 0.000 2.013 46 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 46 L C 1.632 178.491 176.870 -0.018 0.000 1.073 46 L CA 2.168 57.002 54.840 -0.011 0.000 0.753 46 L CB -0.635 41.418 42.059 -0.009 0.000 0.890 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.447 119.942 120.400 -0.018 0.000 2.123 47 D HA -0.238 4.401 4.640 -0.001 0.000 0.196 47 D C 2.160 178.452 176.300 -0.015 0.000 0.992 47 D CA 1.758 55.749 54.000 -0.016 0.000 0.833 47 D CB -0.151 40.639 40.800 -0.016 0.000 0.954 47 D HN 0.489 nan 8.370 nan 0.000 0.455 48 K N 0.626 121.018 120.400 -0.013 0.000 2.026 48 K HA -0.094 4.225 4.320 -0.001 0.000 0.208 48 K C 2.029 178.623 176.600 -0.011 0.000 1.048 48 K CA 1.520 57.802 56.287 -0.010 0.000 0.929 48 K CB -0.190 32.305 32.500 -0.007 0.000 0.713 48 K HN 0.038 nan 8.250 nan 0.000 0.439 49 A N 1.252 124.063 122.820 -0.014 0.000 1.940 49 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 49 A C 2.060 179.620 177.584 -0.041 0.000 1.176 49 A CA 1.548 53.566 52.037 -0.031 0.000 0.631 49 A CB -0.450 18.508 19.000 -0.070 0.000 0.814 49 A HN 0.401 nan 8.150 nan 0.000 0.446 50 I N -1.566 118.982 120.570 -0.036 0.000 3.228 50 I HA 0.096 4.265 4.170 -0.001 0.000 0.279 50 I C 1.728 177.836 176.117 -0.016 0.000 1.221 50 I CA 1.292 62.575 61.300 -0.029 0.000 1.458 50 I CB -1.331 36.654 38.000 -0.025 0.000 1.105 50 I HN 0.525 nan 8.210 nan 0.000 0.445 51 G N 3.143 111.935 108.800 -0.013 0.000 2.182 51 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 51 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 51 G C 0.341 175.237 174.900 -0.007 0.000 1.042 51 G CA 0.577 45.672 45.100 -0.008 0.000 0.775 51 G HN 0.620 nan 8.290 nan 0.000 0.501 52 R N -1.810 118.685 120.500 -0.007 0.000 2.728 52 R HA 0.371 4.710 4.340 -0.001 0.000 0.274 52 R C -1.151 175.146 176.300 -0.006 0.000 1.032 52 R CA -0.664 55.433 56.100 -0.006 0.000 0.866 52 R CB 0.094 30.392 30.300 -0.003 0.000 1.263 52 R HN 0.061 nan 8.270 nan 0.000 0.475 53 N N 0.990 119.687 118.700 -0.005 0.000 2.466 53 N HA -0.001 4.738 4.740 -0.001 0.000 0.263 53 N C 1.024 176.533 175.510 -0.003 0.000 1.178 53 N CA 0.311 53.358 53.050 -0.005 0.000 0.983 53 N CB 1.051 39.536 38.487 -0.005 0.000 1.331 53 N HN 0.655 nan 8.380 nan 0.000 0.500 54 T N 0.814 115.366 114.554 -0.004 0.000 2.851 54 T HA -0.066 4.283 4.350 -0.001 0.000 0.262 54 T C 1.052 175.754 174.700 0.003 0.000 1.043 54 T CA 0.728 62.828 62.100 0.001 0.000 1.140 54 T CB -0.132 68.736 68.868 0.001 0.000 0.872 54 T HN 0.571 nan 8.240 nan 0.000 0.446 55 N N 0.512 119.212 118.700 -0.001 0.000 2.818 55 N HA -0.135 4.604 4.740 -0.001 0.000 0.250 55 N C 0.895 176.410 175.510 0.009 0.000 1.108 55 N CA 1.534 54.585 53.050 0.001 0.000 0.745 55 N CB -1.536 36.954 38.487 0.004 0.000 1.104 55 N HN 1.277 nan 8.380 nan 0.000 0.557 56 G N -3.056 105.750 108.800 0.010 0.000 2.176 56 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.253 56 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.253 56 G C -0.087 174.838 174.900 0.043 0.000 0.979 56 G CA 0.325 45.439 45.100 0.024 0.000 0.641 56 G HN 0.919 nan 8.290 nan 0.000 0.530 57 V N 1.881 121.815 119.914 0.033 0.000 2.789 57 V HA 0.810 4.929 4.120 -0.001 0.000 0.311 57 V C 0.352 176.464 176.094 0.031 0.000 1.073 57 V CA -0.320 62.004 62.300 0.040 0.000 0.921 57 V CB 1.955 33.799 31.823 0.036 0.000 1.009 57 V HN 0.804 nan 8.190 nan 0.000 0.426 58 I N 0.652 121.243 120.570 0.036 0.000 3.145 58 I HA 0.852 5.021 4.170 -0.001 0.000 0.313 58 I C 0.131 176.266 176.117 0.029 0.000 1.122 58 I CA -0.694 60.623 61.300 0.028 0.000 0.987 58 I CB 2.537 40.553 38.000 0.027 0.000 1.236 58 I HN 0.652 nan 8.210 nan 0.000 0.453 59 T N -0.992 113.576 114.554 0.024 0.000 2.899 59 T HA 0.251 4.601 4.350 -0.001 0.000 0.284 59 T C 0.869 175.587 174.700 0.030 0.000 1.004 59 T CA -0.493 61.621 62.100 0.023 0.000 1.043 59 T CB 1.679 70.557 68.868 0.018 0.000 1.013 59 T HN 0.910 nan 8.240 nan 0.000 0.518 60 K N 0.839 121.256 120.400 0.028 0.000 2.034 60 K HA -0.250 4.069 4.320 -0.001 0.000 0.214 60 K C 1.410 178.036 176.600 0.043 0.000 1.051 60 K CA 2.419 58.726 56.287 0.033 0.000 0.931 60 K CB -0.603 31.911 32.500 0.024 0.000 0.715 60 K HN 0.704 nan 8.250 nan 0.000 0.446 61 D N 0.759 121.179 120.400 0.033 0.000 2.154 61 D HA -0.203 4.436 4.640 -0.001 0.000 0.190 61 D C 1.894 178.220 176.300 0.043 0.000 1.003 61 D CA 1.649 55.669 54.000 0.033 0.000 0.849 61 D CB -0.314 40.498 40.800 0.021 0.000 0.942 61 D HN 0.432 nan 8.370 nan 0.000 0.446 62 E N 0.254 120.475 120.200 0.035 0.000 2.058 62 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 62 E C 2.138 178.768 176.600 0.049 0.000 0.997 62 E CA 1.189 57.607 56.400 0.031 0.000 0.801 62 E CB -0.149 29.562 29.700 0.017 0.000 0.746 62 E HN 0.253 nan 8.360 nan 0.000 0.450 63 A N 1.755 124.613 122.820 0.062 0.000 1.917 63 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 63 A C 1.957 179.640 177.584 0.166 0.000 1.182 63 A CA 2.034 54.126 52.037 0.092 0.000 0.633 63 A CB -0.663 18.382 19.000 0.075 0.000 0.819 63 A HN 0.398 nan 8.150 nan 0.000 0.448 64 E N -0.365 119.931 120.200 0.160 0.000 2.216 64 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 64 E C 1.918 178.653 176.600 0.225 0.000 0.988 64 E CA 1.068 57.615 56.400 0.244 0.000 0.834 64 E CB -0.220 29.584 29.700 0.173 0.000 0.772 64 E HN 0.668 nan 8.360 nan 0.000 0.479 65 K N 1.517 121.998 120.400 0.136 0.000 2.025 65 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 65 K C 2.223 178.907 176.600 0.140 0.000 1.049 65 K CA 0.821 57.171 56.287 0.105 0.000 0.933 65 K CB -0.068 32.465 32.500 0.055 0.000 0.714 65 K HN 0.084 nan 8.250 nan 0.000 0.438 66 L N 0.155 121.453 121.223 0.126 0.000 2.043 66 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 66 L C 2.400 179.477 176.870 0.345 0.000 1.075 66 L CA 1.595 56.512 54.840 0.128 0.000 0.752 66 L CB -0.613 41.423 42.059 -0.039 0.000 0.891 66 L HN 0.257 nan 8.230 nan 0.000 0.432 67 F N 0.948 121.031 119.950 0.221 0.000 2.102 67 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 67 F C 2.563 178.583 175.800 0.366 0.000 1.105 67 F CA 1.160 59.357 58.000 0.328 0.000 1.239 67 F CB -0.038 39.142 39.000 0.301 0.000 0.991 67 F HN 0.149 nan 8.300 nan 0.000 0.474 68 N N 0.665 119.536 118.700 0.285 0.000 2.069 68 N HA -0.232 4.507 4.740 -0.001 0.000 0.191 68 N C 1.706 177.308 175.510 0.153 0.000 1.031 68 N CA 1.705 54.865 53.050 0.183 0.000 0.852 68 N CB -0.569 37.985 38.487 0.112 0.000 1.018 68 N HN 0.510 nan 8.380 nan 0.000 0.423 69 Q N 0.122 120.018 119.800 0.161 0.000 2.119 69 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 69 Q C 1.094 177.176 176.000 0.136 0.000 0.972 69 Q CA 1.060 56.939 55.803 0.128 0.000 0.847 69 Q CB 0.049 28.857 28.738 0.116 0.000 0.903 69 Q HN 0.331 nan 8.270 nan 0.000 0.433 70 D N -0.332 120.197 120.400 0.215 0.000 2.117 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 70 D C 1.919 178.344 176.300 0.207 0.000 0.982 70 D CA 0.797 54.917 54.000 0.200 0.000 0.828 70 D CB -0.050 40.916 40.800 0.277 0.000 0.967 70 D HN 0.038 nan 8.370 nan 0.000 0.464 71 V N 0.978 120.984 119.914 0.153 0.000 2.358 71 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 71 V C 2.083 178.166 176.094 -0.018 0.000 1.047 71 V CA 1.681 63.964 62.300 -0.027 0.000 1.035 71 V CB -0.450 31.036 31.823 -0.561 0.000 0.658 71 V HN 0.074 nan 8.190 nan 0.000 0.452 72 D N 0.403 120.812 120.400 0.014 0.000 2.106 72 D HA -0.216 4.423 4.640 -0.001 0.000 0.191 72 D C 2.152 178.456 176.300 0.008 0.000 0.997 72 D CA 1.857 55.868 54.000 0.020 0.000 0.834 72 D CB -0.228 40.598 40.800 0.042 0.000 0.956 72 D HN 0.375 nan 8.370 nan 0.000 0.448 73 A N 0.303 123.135 122.820 0.021 0.000 1.908 73 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 73 A C 2.337 179.915 177.584 -0.011 0.000 1.181 73 A CA 2.509 54.548 52.037 0.003 0.000 0.627 73 A CB -1.071 17.929 19.000 0.001 0.000 0.818 73 A HN 0.333 nan 8.150 nan 0.000 0.445 74 A N -0.539 122.288 122.820 0.011 0.000 1.858 74 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 74 A C 2.237 179.799 177.584 -0.035 0.000 1.190 74 A CA 1.837 53.883 52.037 0.015 0.000 0.617 74 A CB -1.097 17.969 19.000 0.109 0.000 0.827 74 A HN 0.436 nan 8.150 nan 0.000 0.443 75 V N 0.062 119.946 119.914 -0.050 0.000 2.282 75 V HA -0.328 3.792 4.120 -0.001 0.000 0.249 75 V C 2.679 178.687 176.094 -0.143 0.000 1.057 75 V CA 2.465 64.694 62.300 -0.119 0.000 1.032 75 V CB -0.880 30.890 31.823 -0.087 0.000 0.645 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N -0.076 120.375 120.500 -0.083 0.000 2.073 76 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 76 R C 2.547 178.799 176.300 -0.079 0.000 1.134 76 R CA 1.478 57.534 56.100 -0.073 0.000 0.952 76 R CB -1.059 29.217 30.300 -0.040 0.000 0.850 76 R HN 0.600 nan 8.270 nan 0.000 0.433 77 G N 1.665 110.427 108.800 -0.063 0.000 2.599 77 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.219 77 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.219 77 G C 1.436 176.292 174.900 -0.073 0.000 1.193 77 G CA 1.311 46.378 45.100 -0.055 0.000 0.778 77 G HN 0.215 nan 8.290 nan 0.000 0.589 78 I N 0.341 120.844 120.570 -0.112 0.000 2.118 78 I HA -0.187 3.982 4.170 -0.001 0.000 0.241 78 I C 2.808 178.827 176.117 -0.164 0.000 1.070 78 I CA 0.933 62.142 61.300 -0.151 0.000 1.327 78 I CB -0.286 37.542 38.000 -0.287 0.000 1.034 78 I HN 0.148 nan 8.210 nan 0.000 0.405 79 L N 0.376 121.474 121.223 -0.208 0.000 2.131 79 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 79 L C 2.643 179.469 176.870 -0.074 0.000 1.092 79 L CA 1.410 56.157 54.840 -0.155 0.000 0.759 79 L CB -0.461 41.506 42.059 -0.154 0.000 0.903 79 L HN 0.341 nan 8.230 nan 0.000 0.435 80 R N -1.240 119.223 120.500 -0.061 0.000 2.210 80 R HA 0.035 4.374 4.340 -0.001 0.000 0.203 80 R C 1.069 177.355 176.300 -0.025 0.000 1.010 80 R CA -0.000 56.079 56.100 -0.035 0.000 1.008 80 R CB -0.470 29.813 30.300 -0.029 0.000 0.923 80 R HN 0.143 nan 8.270 nan 0.000 0.469 81 N N 1.383 120.065 118.700 -0.029 0.000 2.475 81 N HA 0.042 4.781 4.740 -0.001 0.000 0.267 81 N C 0.589 176.097 175.510 -0.003 0.000 1.169 81 N CA 0.345 53.386 53.050 -0.014 0.000 0.947 81 N CB 1.401 39.880 38.487 -0.013 0.000 1.061 81 N HN 0.262 nan 8.380 nan 0.000 0.466 82 A N 4.850 127.671 122.820 0.002 0.000 2.019 82 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 82 A C 2.000 179.592 177.584 0.014 0.000 1.164 82 A CA 1.225 53.267 52.037 0.007 0.000 0.644 82 A CB -0.041 18.962 19.000 0.005 0.000 0.805 82 A HN 0.760 nan 8.150 nan 0.000 0.449 83 K N -0.921 119.488 120.400 0.015 0.000 2.284 83 K HA 0.241 4.561 4.320 -0.001 0.000 0.198 83 K C 1.654 178.273 176.600 0.032 0.000 1.048 83 K CA 0.305 56.605 56.287 0.021 0.000 0.987 83 K CB -0.044 32.469 32.500 0.021 0.000 0.800 83 K HN 0.473 nan 8.250 nan 0.000 0.486 84 L N 0.522 121.764 121.223 0.032 0.000 2.127 84 L HA -0.057 4.282 4.340 -0.001 0.000 0.203 84 L C 2.464 179.384 176.870 0.083 0.000 1.080 84 L CA 0.841 55.711 54.840 0.050 0.000 0.768 84 L CB -0.312 41.762 42.059 0.025 0.000 0.924 84 L HN 0.064 nan 8.230 nan 0.000 0.444 85 K N 0.332 120.764 120.400 0.053 0.000 2.074 85 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 85 K C -0.526 176.151 176.600 0.128 0.000 1.048 85 K CA 1.747 58.079 56.287 0.074 0.000 0.926 85 K CB -0.755 31.765 32.500 0.033 0.000 0.713 85 K HN 0.217 nan 8.250 nan 0.000 0.444 86 P HA -0.103 nan 4.420 nan 0.000 0.217 86 P C 1.518 178.872 177.300 0.089 0.000 1.151 86 P CA 1.042 64.187 63.100 0.076 0.000 0.828 86 P CB -0.030 31.696 31.700 0.044 0.000 0.788 87 V N -0.805 119.169 119.914 0.100 0.000 2.307 87 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 87 V C 2.581 178.753 176.094 0.131 0.000 1.045 87 V CA 1.714 64.073 62.300 0.098 0.000 1.024 87 V CB -1.627 30.249 31.823 0.088 0.000 0.651 87 V HN -0.032 nan 8.190 nan 0.000 0.449 88 Y N 1.600 121.930 120.300 0.050 0.000 2.053 88 Y HA -0.316 4.232 4.550 -0.003 0.000 0.277 88 Y C 2.467 178.400 175.900 0.054 0.000 1.159 88 Y CA 2.313 60.447 58.100 0.057 0.000 1.125 88 Y CB -0.383 38.102 38.460 0.041 0.000 0.969 88 Y HN 0.289 nan 8.280 nan 0.000 0.492 89 D N -0.669 119.856 120.400 0.207 0.000 2.149 89 D HA -0.184 4.455 4.640 -0.001 0.000 0.198 89 D C 2.409 178.725 176.300 0.027 0.000 0.990 89 D CA 1.729 55.799 54.000 0.117 0.000 0.839 89 D CB -0.523 40.356 40.800 0.131 0.000 0.948 89 D HN 0.512 nan 8.370 nan 0.000 0.460 90 S N -0.473 115.250 115.700 0.037 0.000 2.453 90 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 90 S C 1.127 175.748 174.600 0.034 0.000 1.005 90 S CA 0.079 58.300 58.200 0.035 0.000 0.949 90 S CB -0.293 62.933 63.200 0.043 0.000 0.774 90 S HN 0.123 nan 8.310 nan 0.000 0.510 91 L N 2.246 123.457 121.223 -0.019 0.000 2.439 91 L HA 0.462 4.801 4.340 -0.001 0.000 0.259 91 L C 0.341 177.154 176.870 -0.096 0.000 1.129 91 L CA -0.991 53.842 54.840 -0.012 0.000 0.803 91 L CB 0.247 42.276 42.059 -0.049 0.000 1.161 91 L HN 0.259 nan 8.230 nan 0.000 0.462 92 D N -0.064 120.284 120.400 -0.087 0.000 2.383 92 D HA 0.302 4.941 4.640 -0.001 0.000 0.248 92 D C 0.853 177.044 176.300 -0.182 0.000 1.170 92 D CA -0.091 53.833 54.000 -0.127 0.000 0.977 92 D CB 1.053 41.768 40.800 -0.141 0.000 1.120 92 D HN 0.551 nan 8.370 nan 0.000 0.481 93 A N 0.354 123.084 122.820 -0.149 0.000 1.940 93 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 93 A C 2.131 179.601 177.584 -0.190 0.000 1.176 93 A CA 1.539 53.496 52.037 -0.133 0.000 0.631 93 A CB -0.991 17.981 19.000 -0.046 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.446 94 V N -0.231 119.498 119.914 -0.307 0.000 2.323 94 V HA -0.210 3.910 4.120 -0.001 0.000 0.244 94 V C 2.569 178.338 176.094 -0.542 0.000 1.041 94 V CA 2.002 63.957 62.300 -0.575 0.000 1.025 94 V CB -0.775 30.578 31.823 -0.782 0.000 0.656 94 V HN 0.506 nan 8.190 nan 0.000 0.451 95 R N -0.197 120.050 120.500 -0.421 0.000 2.127 95 R HA -0.128 4.212 4.340 -0.001 0.000 0.238 95 R C 2.508 178.677 176.300 -0.218 0.000 1.134 95 R CA 1.281 57.187 56.100 -0.322 0.000 0.975 95 R CB -0.307 29.870 30.300 -0.205 0.000 0.865 95 R HN 0.498 nan 8.270 nan 0.000 0.447 96 R N 0.110 120.471 120.500 -0.231 0.000 2.096 96 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 96 R C 2.307 178.582 176.300 -0.042 0.000 1.127 96 R CA 1.266 57.244 56.100 -0.204 0.000 0.968 96 R CB -0.316 29.749 30.300 -0.392 0.000 0.861 96 R HN 0.183 nan 8.270 nan 0.000 0.440 97 A N 1.297 124.052 122.820 -0.107 0.000 1.940 97 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 97 A C 2.355 179.856 177.584 -0.139 0.000 1.176 97 A CA 1.748 53.752 52.037 -0.055 0.000 0.631 97 A CB -0.573 18.450 19.000 0.037 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.446 98 A N -0.749 121.868 122.820 -0.338 0.000 1.930 98 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 98 A C 2.091 179.506 177.584 -0.282 0.000 1.175 98 A CA 1.635 53.339 52.037 -0.554 0.000 0.627 98 A CB -0.540 17.599 19.000 -1.434 0.000 0.815 98 A HN 0.539 nan 8.150 nan 0.000 0.443 99 L N 0.291 121.513 121.223 -0.001 0.000 1.994 99 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 99 L C 2.295 179.251 176.870 0.142 0.000 1.071 99 L CA 1.794 56.794 54.840 0.267 0.000 0.745 99 L CB -0.536 41.732 42.059 0.347 0.000 0.892 99 L HN 0.452 nan 8.230 nan 0.000 0.431 100 I N -0.265 120.381 120.570 0.128 0.000 2.248 100 I HA -0.357 3.813 4.170 -0.001 0.000 0.248 100 I C 2.371 178.533 176.117 0.076 0.000 1.107 100 I CA 1.502 62.857 61.300 0.092 0.000 1.373 100 I CB -0.644 37.396 38.000 0.067 0.000 1.055 100 I HN 0.495 nan 8.210 nan 0.000 0.418 101 N N 1.379 120.094 118.700 0.024 0.000 2.084 101 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 101 N C 1.965 177.540 175.510 0.109 0.000 1.030 101 N CA 1.713 54.782 53.050 0.033 0.000 0.849 101 N CB -0.086 38.412 38.487 0.018 0.000 1.012 101 N HN 0.295 nan 8.380 nan 0.000 0.423 102 M N -0.057 119.568 119.600 0.042 0.000 2.086 102 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 102 M C 2.272 178.554 176.300 -0.031 0.000 1.067 102 M CA 1.080 56.330 55.300 -0.083 0.000 1.116 102 M CB -0.213 32.229 32.600 -0.264 0.000 1.348 102 M HN -0.056 nan 8.290 nan 0.000 0.407 103 V N -0.076 119.855 119.914 0.028 0.000 2.407 103 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 103 V C 2.077 178.233 176.094 0.104 0.000 1.055 103 V CA 1.783 64.107 62.300 0.040 0.000 1.049 103 V CB -0.653 31.194 31.823 0.040 0.000 0.662 103 V HN 0.363 nan 8.190 nan 0.000 0.455 104 F N 0.660 120.610 119.950 -0.001 0.000 2.046 104 F HA -0.274 4.252 4.527 -0.002 0.000 0.297 104 F C 2.635 178.461 175.800 0.045 0.000 1.123 104 F CA 2.511 60.528 58.000 0.028 0.000 1.199 104 F CB -0.410 38.623 39.000 0.055 0.000 0.972 104 F HN 0.108 nan 8.300 nan 0.000 0.474 105 Q N 0.090 120.145 119.800 0.425 0.000 2.014 105 Q HA -0.272 4.067 4.340 -0.001 0.000 0.207 105 Q C 1.922 178.011 176.000 0.148 0.000 0.993 105 Q CA 2.781 58.766 55.803 0.303 0.000 0.850 105 Q CB -0.233 28.671 28.738 0.276 0.000 0.916 105 Q HN 0.654 nan 8.270 nan 0.000 0.417 106 M N -2.534 117.110 119.600 0.073 0.000 2.347 106 M HA 0.404 4.883 4.480 -0.001 0.000 0.302 106 M C 0.215 176.533 176.300 0.030 0.000 1.051 106 M CA 0.463 55.796 55.300 0.055 0.000 0.988 106 M CB 1.510 34.129 32.600 0.031 0.000 1.475 106 M HN 0.155 nan 8.290 nan 0.000 0.530 107 G N 2.628 111.431 108.800 0.006 0.000 2.721 107 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.686 107 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.686 107 G C 0.035 174.937 174.900 0.004 0.000 1.236 107 G CA 0.059 45.155 45.100 -0.007 0.000 0.786 107 G HN 0.742 nan 8.290 nan 0.000 0.616 108 E N -0.206 119.992 120.200 -0.003 0.000 2.106 108 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 108 E C 2.237 178.848 176.600 0.019 0.000 0.984 108 E CA 2.147 58.549 56.400 0.003 0.000 0.806 108 E CB -0.487 29.208 29.700 -0.008 0.000 0.750 108 E HN 0.776 nan 8.360 nan 0.000 0.458 109 T N -0.111 114.454 114.554 0.018 0.000 2.652 109 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 109 T C 2.127 176.859 174.700 0.053 0.000 1.039 109 T CA 1.304 63.420 62.100 0.027 0.000 1.153 109 T CB -1.150 67.728 68.868 0.018 0.000 0.863 109 T HN 0.373 nan 8.240 nan 0.000 0.428 110 G N 1.088 109.929 108.800 0.067 0.000 2.446 110 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 110 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 110 G C 1.686 176.714 174.900 0.213 0.000 1.168 110 G CA 1.024 46.197 45.100 0.121 0.000 0.771 110 G HN 0.484 nan 8.290 nan 0.000 0.551 111 V N 1.396 121.382 119.914 0.119 0.000 2.488 111 V HA 0.011 4.130 4.120 -0.001 0.000 0.246 111 V C 3.246 179.446 176.094 0.177 0.000 1.046 111 V CA 1.568 63.933 62.300 0.108 0.000 1.053 111 V CB -0.659 31.127 31.823 -0.060 0.000 0.679 111 V HN 0.452 nan 8.190 nan 0.000 0.458 112 A N 0.661 123.543 122.820 0.104 0.000 2.131 112 A HA -0.076 4.243 4.320 -0.001 0.000 0.220 112 A C 2.105 179.744 177.584 0.091 0.000 1.158 112 A CA 1.629 53.714 52.037 0.079 0.000 0.665 112 A CB -0.740 18.286 19.000 0.044 0.000 0.795 112 A HN 0.573 nan 8.150 nan 0.000 0.460 113 G N -2.602 106.267 108.800 0.115 0.000 3.141 113 G HA2 0.270 4.229 3.960 -0.001 0.000 0.218 113 G HA3 0.270 4.229 3.960 -0.001 0.000 0.218 113 G C 0.370 175.257 174.900 -0.023 0.000 1.170 113 G CA -0.205 44.910 45.100 0.025 0.000 0.769 113 G HN 0.397 nan 8.290 nan 0.000 0.546 114 F N 1.673 121.599 119.950 -0.040 0.000 2.843 114 F HA 0.160 4.685 4.527 -0.003 0.000 0.290 114 F C 2.171 177.943 175.800 -0.048 0.000 1.221 114 F CA -0.152 57.820 58.000 -0.046 0.000 1.413 114 F CB -0.161 38.791 39.000 -0.080 0.000 1.019 114 F HN -0.008 nan 8.300 nan 0.000 0.512 115 T N -0.169 114.429 114.554 0.075 0.000 2.656 115 T HA -0.351 3.998 4.350 -0.001 0.000 0.262 115 T C 1.944 176.656 174.700 0.019 0.000 1.070 115 T CA 2.191 64.309 62.100 0.030 0.000 1.160 115 T CB -0.201 68.666 68.868 -0.002 0.000 0.855 115 T HN 0.435 nan 8.240 nan 0.000 0.456 116 N N 0.830 119.539 118.700 0.015 0.000 2.135 116 N HA -0.028 4.711 4.740 -0.001 0.000 0.186 116 N C 2.224 177.735 175.510 0.001 0.000 1.027 116 N CA 1.429 54.480 53.050 0.002 0.000 0.849 116 N CB -0.416 38.069 38.487 -0.004 0.000 1.002 116 N HN 0.406 nan 8.380 nan 0.000 0.425 117 S N 1.996 117.718 115.700 0.036 0.000 2.399 117 S HA 0.016 4.485 4.470 -0.001 0.000 0.231 117 S C 2.216 176.782 174.600 -0.058 0.000 1.022 117 S CA 0.559 58.758 58.200 -0.001 0.000 0.983 117 S CB -0.348 62.878 63.200 0.044 0.000 0.803 117 S HN 0.226 nan 8.310 nan 0.000 0.480 118 L N 1.286 122.495 121.223 -0.023 0.000 2.017 118 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 118 L C 2.894 179.734 176.870 -0.049 0.000 1.073 118 L CA 1.434 56.250 54.840 -0.039 0.000 0.745 118 L CB -0.559 41.503 42.059 0.006 0.000 0.894 118 L HN 0.306 nan 8.230 nan 0.000 0.432 119 R N -0.226 120.251 120.500 -0.040 0.000 2.083 119 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 119 R C 2.222 178.467 176.300 -0.091 0.000 1.137 119 R CA 1.477 57.545 56.100 -0.053 0.000 0.951 119 R CB -0.463 29.811 30.300 -0.044 0.000 0.851 119 R HN 0.380 nan 8.270 nan 0.000 0.434 120 M N 0.641 120.184 119.600 -0.097 0.000 2.213 120 M HA -0.143 4.336 4.480 -0.001 0.000 0.263 120 M C 2.271 178.448 176.300 -0.205 0.000 1.062 120 M CA 1.474 56.691 55.300 -0.138 0.000 1.105 120 M CB -0.240 32.297 32.600 -0.104 0.000 1.385 120 M HN 0.127 nan 8.290 nan 0.000 0.417 121 L N -0.537 120.591 121.223 -0.158 0.000 2.027 121 L HA -0.228 4.111 4.340 -0.001 0.000 0.206 121 L C 2.607 179.364 176.870 -0.188 0.000 1.074 121 L CA 1.396 56.150 54.840 -0.143 0.000 0.745 121 L CB -0.674 41.337 42.059 -0.080 0.000 0.898 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N -0.135 119.593 119.800 -0.120 0.000 2.181 122 Q HA -0.229 4.110 4.340 -0.001 0.000 0.205 122 Q C 1.782 177.688 176.000 -0.157 0.000 0.980 122 Q CA 1.350 57.100 55.803 -0.089 0.000 0.862 122 Q CB 0.147 28.853 28.738 -0.052 0.000 0.905 122 Q HN 0.606 nan 8.270 nan 0.000 0.429 123 Q N -0.395 119.270 119.800 -0.226 0.000 2.319 123 Q HA 0.073 4.412 4.340 -0.001 0.000 0.202 123 Q C -0.446 175.309 176.000 -0.408 0.000 0.896 123 Q CA 0.025 55.680 55.803 -0.247 0.000 0.942 123 Q CB 0.564 29.187 28.738 -0.192 0.000 1.083 123 Q HN 0.133 nan 8.270 nan 0.000 0.510 124 K N 0.883 120.852 120.400 -0.718 0.000 3.125 124 K HA -0.170 4.149 4.320 -0.001 0.000 0.268 124 K C -0.646 175.106 176.600 -1.413 0.000 1.078 124 K CA 0.432 55.801 56.287 -1.529 0.000 0.775 124 K CB -1.261 30.695 32.500 -0.906 0.000 1.253 124 K HN 0.227 nan 8.250 nan 0.000 0.486 125 R N 0.092 120.071 120.500 -0.868 0.000 3.785 125 R HA 0.121 4.460 4.340 -0.001 0.000 0.255 125 R C 0.781 176.936 176.300 -0.242 0.000 1.485 125 R CA -0.306 55.532 56.100 -0.437 0.000 1.555 125 R CB -0.284 29.863 30.300 -0.254 0.000 1.362 125 R HN 0.305 nan 8.270 nan 0.000 0.702 126 W N 0.119 121.417 121.300 -0.004 0.000 2.318 126 W HA -0.229 4.431 4.660 0.000 0.000 0.313 126 W C 0.993 177.522 176.519 0.016 0.000 1.221 126 W CA 0.867 58.219 57.345 0.012 0.000 1.266 126 W CB -0.027 29.447 29.460 0.023 0.000 1.150 126 W HN 0.344 nan 8.180 nan 0.000 0.496 127 D N -0.215 120.301 120.400 0.193 0.000 2.149 127 D HA -0.116 4.524 4.640 -0.001 0.000 0.201 127 D C 1.727 178.069 176.300 0.070 0.000 0.972 127 D CA 1.337 55.410 54.000 0.122 0.000 0.835 127 D CB -0.400 40.453 40.800 0.087 0.000 0.966 127 D HN 0.166 nan 8.370 nan 0.000 0.476 128 E N 0.556 120.775 120.200 0.033 0.000 2.106 128 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 128 E C 2.039 178.647 176.600 0.013 0.000 0.984 128 E CA 1.087 57.491 56.400 0.007 0.000 0.806 128 E CB -0.142 29.542 29.700 -0.026 0.000 0.750 128 E HN 0.238 nan 8.360 nan 0.000 0.458 129 A N 1.113 123.944 122.820 0.018 0.000 1.898 129 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 129 A C 2.369 179.987 177.584 0.056 0.000 1.181 129 A CA 1.645 53.690 52.037 0.014 0.000 0.620 129 A CB -0.796 18.197 19.000 -0.012 0.000 0.819 129 A HN 0.291 nan 8.150 nan 0.000 0.442 130 A N -0.502 122.378 122.820 0.100 0.000 1.908 130 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 130 A C 2.242 179.862 177.584 0.061 0.000 1.181 130 A CA 1.847 53.956 52.037 0.121 0.000 0.627 130 A CB -0.996 18.089 19.000 0.142 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.445 131 V N 1.109 121.041 119.914 0.031 0.000 2.287 131 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 131 V C 2.528 178.614 176.094 -0.013 0.000 1.053 131 V CA 2.250 64.543 62.300 -0.011 0.000 1.027 131 V CB -0.940 30.879 31.823 -0.006 0.000 0.646 131 V HN 0.762 nan 8.190 nan 0.000 0.447 132 N N 0.134 118.847 118.700 0.021 0.000 2.043 132 N HA -0.168 4.571 4.740 -0.001 0.000 0.193 132 N C 1.963 177.538 175.510 0.108 0.000 1.037 132 N CA 1.693 54.769 53.050 0.043 0.000 0.851 132 N CB -0.137 38.374 38.487 0.040 0.000 1.027 132 N HN 0.416 nan 8.380 nan 0.000 0.422 133 L N 0.884 122.200 121.223 0.154 0.000 2.081 133 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 133 L C 2.491 179.537 176.870 0.294 0.000 1.080 133 L CA 1.339 56.371 54.840 0.320 0.000 0.754 133 L CB -0.481 41.774 42.059 0.328 0.000 0.893 133 L HN 0.234 nan 8.230 nan 0.000 0.433 134 A N -0.446 122.377 122.820 0.005 0.000 2.172 134 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 134 A C 1.224 178.620 177.584 -0.312 0.000 1.154 134 A CA 0.741 52.523 52.037 -0.425 0.000 0.701 134 A CB -0.255 18.335 19.000 -0.683 0.000 0.789 134 A HN 0.311 nan 8.150 nan 0.000 0.465 135 K N 1.794 122.165 120.400 -0.049 0.000 2.758 135 K HA 0.227 4.546 4.320 -0.001 0.000 0.250 135 K C -0.516 176.143 176.600 0.098 0.000 1.268 135 K CA 0.228 56.516 56.287 0.001 0.000 1.228 135 K CB -0.206 32.289 32.500 -0.009 0.000 1.715 135 K HN 0.453 nan 8.250 nan 0.000 0.334 136 S N -0.819 115.000 115.700 0.198 0.000 2.564 136 S HA 0.298 4.768 4.470 -0.001 0.000 0.274 136 S C 0.725 175.511 174.600 0.309 0.000 1.124 136 S CA -1.120 57.253 58.200 0.288 0.000 0.869 136 S CB 2.489 66.039 63.200 0.583 0.000 1.105 136 S HN 0.499 nan 8.310 nan 0.000 0.472 137 R N 0.188 120.835 120.500 0.244 0.000 2.091 137 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 137 R C 1.858 178.335 176.300 0.296 0.000 1.136 137 R CA 2.162 58.390 56.100 0.213 0.000 0.959 137 R CB -0.560 29.834 30.300 0.155 0.000 0.856 137 R HN 0.812 nan 8.270 nan 0.000 0.437 138 W N 0.750 122.184 121.300 0.223 0.000 2.317 138 W HA -0.327 4.333 4.660 -0.000 0.000 0.318 138 W C 1.926 178.576 176.519 0.218 0.000 1.227 138 W CA 2.025 59.515 57.345 0.242 0.000 1.269 138 W CB -1.088 28.598 29.460 0.376 0.000 1.155 138 W HN 0.219 nan 8.180 nan 0.000 0.484 139 Y N 1.858 122.149 120.300 -0.015 0.000 2.097 139 Y HA -0.327 4.223 4.550 -0.001 0.000 0.282 139 Y C 2.212 178.002 175.900 -0.183 0.000 1.152 139 Y CA 2.895 60.807 58.100 -0.314 0.000 1.136 139 Y CB -1.105 37.296 38.460 -0.100 0.000 0.975 139 Y HN 0.075 nan 8.280 nan 0.000 0.498 140 N N -0.525 118.214 118.700 0.064 0.000 2.223 140 N HA -0.187 4.553 4.740 -0.001 0.000 0.185 140 N C 1.693 177.141 175.510 -0.103 0.000 1.016 140 N CA 1.260 54.287 53.050 -0.037 0.000 0.863 140 N CB -0.239 38.296 38.487 0.080 0.000 0.983 140 N HN 0.299 nan 8.380 nan 0.000 0.429 141 Q N -0.178 119.592 119.800 -0.050 0.000 2.123 141 Q HA 0.045 4.384 4.340 -0.001 0.000 0.199 141 Q C 0.283 176.212 176.000 -0.119 0.000 0.966 141 Q CA 1.076 56.848 55.803 -0.052 0.000 0.845 141 Q CB 0.117 28.868 28.738 0.021 0.000 0.907 141 Q HN 0.470 nan 8.270 nan 0.000 0.439 142 T N -3.505 110.921 114.554 -0.213 0.000 3.658 142 T HA 0.311 4.661 4.350 -0.001 0.000 0.245 142 T C -2.265 172.188 174.700 -0.412 0.000 1.292 142 T CA -1.538 60.417 62.100 -0.241 0.000 1.598 142 T CB 1.017 69.804 68.868 -0.135 0.000 0.861 142 T HN -0.052 nan 8.240 nan 0.000 0.663 143 P HA -0.254 nan 4.420 nan 0.000 0.216 143 P C 1.084 178.109 177.300 -0.458 0.000 1.167 143 P CA 1.786 64.470 63.100 -0.694 0.000 0.914 143 P CB -0.024 31.329 31.700 -0.578 0.000 0.793 144 N N -0.594 117.931 118.700 -0.292 0.000 2.166 144 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 144 N C 2.017 177.420 175.510 -0.179 0.000 1.019 144 N CA 1.048 53.976 53.050 -0.202 0.000 0.856 144 N CB -0.896 37.502 38.487 -0.148 0.000 0.993 144 N HN 0.171 nan 8.380 nan 0.000 0.426 145 R N 0.796 121.195 120.500 -0.168 0.000 2.062 145 R HA 0.034 4.373 4.340 -0.001 0.000 0.231 145 R C 2.048 178.290 176.300 -0.097 0.000 1.136 145 R CA 1.294 57.345 56.100 -0.081 0.000 0.948 145 R CB -0.452 29.852 30.300 0.008 0.000 0.845 145 R HN 0.276 nan 8.270 nan 0.000 0.430 146 A N 1.714 124.328 122.820 -0.343 0.000 1.903 146 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 146 A C 2.069 179.558 177.584 -0.158 0.000 1.191 146 A CA 2.237 53.898 52.037 -0.628 0.000 0.638 146 A CB -0.466 17.771 19.000 -1.272 0.000 0.823 146 A HN 0.421 nan 8.150 nan 0.000 0.451 147 K N -0.540 119.793 120.400 -0.112 0.000 2.032 147 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 147 K C 2.251 178.862 176.600 0.019 0.000 1.048 147 K CA 1.734 58.029 56.287 0.013 0.000 0.927 147 K CB -0.254 32.233 32.500 -0.021 0.000 0.712 147 K HN 0.469 nan 8.250 nan 0.000 0.441 148 R N 0.555 121.026 120.500 -0.048 0.000 2.083 148 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 148 R C 2.377 178.758 176.300 0.135 0.000 1.137 148 R CA 1.482 57.529 56.100 -0.089 0.000 0.951 148 R CB -0.719 29.309 30.300 -0.454 0.000 0.851 148 R HN 0.010 nan 8.270 nan 0.000 0.434 149 V N 1.627 121.672 119.914 0.218 0.000 2.287 149 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 149 V C 2.317 178.537 176.094 0.210 0.000 1.053 149 V CA 1.804 64.248 62.300 0.241 0.000 1.027 149 V CB -0.401 31.665 31.823 0.404 0.000 0.646 149 V HN 0.299 nan 8.190 nan 0.000 0.447 150 I N -0.197 120.579 120.570 0.343 0.000 2.264 150 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 150 I C 2.484 178.754 176.117 0.255 0.000 1.111 150 I CA 1.829 63.367 61.300 0.397 0.000 1.382 150 I CB -0.518 37.674 38.000 0.320 0.000 1.060 150 I HN 0.352 nan 8.210 nan 0.000 0.418 151 T N -0.081 114.562 114.554 0.149 0.000 2.777 151 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 151 T C 1.886 176.602 174.700 0.028 0.000 1.040 151 T CA 1.893 64.044 62.100 0.085 0.000 1.141 151 T CB -0.245 68.652 68.868 0.049 0.000 0.868 151 T HN 0.372 nan 8.240 nan 0.000 0.444 152 T N 1.711 116.262 114.554 -0.004 0.000 2.652 152 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 152 T C 1.604 176.173 174.700 -0.219 0.000 1.039 152 T CA 1.333 63.334 62.100 -0.166 0.000 1.153 152 T CB -0.649 68.090 68.868 -0.215 0.000 0.863 152 T HN 0.379 nan 8.240 nan 0.000 0.428 153 F N 0.940 120.850 119.950 -0.067 0.000 2.171 153 F HA -0.035 4.492 4.527 -0.001 0.000 0.300 153 F C 2.780 178.503 175.800 -0.128 0.000 1.090 153 F CA 0.930 58.876 58.000 -0.090 0.000 1.293 153 F CB -0.200 38.839 39.000 0.064 0.000 1.013 153 F HN -0.030 nan 8.300 nan 0.000 0.486 154 R N 0.220 120.817 120.500 0.162 0.000 2.073 154 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 154 R C 2.215 178.477 176.300 -0.064 0.000 1.134 154 R CA 2.116 58.281 56.100 0.110 0.000 0.952 154 R CB -0.490 29.878 30.300 0.114 0.000 0.850 154 R HN 0.374 nan 8.270 nan 0.000 0.433 155 T N -4.347 110.129 114.554 -0.130 0.000 3.037 155 T HA 0.178 4.527 4.350 -0.001 0.000 0.252 155 T C 1.372 175.888 174.700 -0.306 0.000 1.073 155 T CA 0.591 62.583 62.100 -0.180 0.000 1.091 155 T CB 0.615 69.416 68.868 -0.111 0.000 0.935 155 T HN 0.423 nan 8.240 nan 0.000 0.488 156 G N 1.674 110.227 108.800 -0.412 0.000 2.175 156 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.265 156 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.265 156 G C 0.315 174.962 174.900 -0.422 0.000 0.979 156 G CA 0.966 45.781 45.100 -0.474 0.000 0.663 156 G HN 1.221 nan 8.290 nan 0.000 0.533 157 T N -3.754 110.586 114.554 -0.357 0.000 2.949 157 T HA 0.566 4.915 4.350 -0.001 0.000 0.287 157 T C 0.450 174.939 174.700 -0.352 0.000 1.034 157 T CA -0.376 61.540 62.100 -0.307 0.000 1.018 157 T CB 1.351 70.150 68.868 -0.114 0.000 1.135 157 T HN 0.334 nan 8.240 nan 0.000 0.532 158 W N 0.553 121.842 121.300 -0.018 0.000 3.391 158 W HA 0.269 4.929 4.660 -0.001 0.000 0.372 158 W C 0.952 177.529 176.519 0.095 0.000 1.171 158 W CA -0.619 56.746 57.345 0.032 0.000 1.862 158 W CB -0.025 29.438 29.460 0.004 0.000 1.048 158 W HN 0.725 nan 8.180 nan 0.000 0.726 159 D N 0.874 121.394 120.400 0.200 0.000 2.149 159 D HA -0.210 4.430 4.640 -0.001 0.000 0.198 159 D C 2.194 178.575 176.300 0.135 0.000 0.990 159 D CA 1.670 55.758 54.000 0.147 0.000 0.839 159 D CB -0.612 40.229 40.800 0.067 0.000 0.948 159 D HN 0.239 nan 8.370 nan 0.000 0.460 160 A N -0.392 122.509 122.820 0.134 0.000 2.121 160 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 160 A C 1.489 178.965 177.584 -0.181 0.000 1.154 160 A CA 0.860 52.877 52.037 -0.034 0.000 0.679 160 A CB -0.572 18.376 19.000 -0.086 0.000 0.795 160 A HN 0.279 nan 8.150 nan 0.000 0.458 161 Y N -0.266 120.096 120.300 0.104 0.000 2.507 161 Y HA 0.178 4.727 4.550 -0.001 0.000 0.263 161 Y C 0.633 176.562 175.900 0.049 0.000 1.093 161 Y CA -0.066 58.086 58.100 0.086 0.000 1.285 161 Y CB 0.260 38.805 38.460 0.143 0.000 1.115 161 Y HN 0.091 nan 8.280 nan 0.000 0.533 162 K N 2.073 122.589 120.400 0.193 0.000 2.382 162 K HA 0.020 4.339 4.320 -0.001 0.000 0.275 162 K C 0.091 176.724 176.600 0.055 0.000 1.009 162 K CA 0.639 56.991 56.287 0.108 0.000 0.970 162 K CB 0.077 32.638 32.500 0.102 0.000 0.934 162 K HN 0.266 nan 8.250 nan 0.000 0.479 163 N N 0.073 118.793 118.700 0.033 0.000 2.994 163 N HA -0.141 4.599 4.740 -0.001 0.000 0.246 163 N C -0.898 174.613 175.510 0.001 0.000 1.061 163 N CA 1.004 54.061 53.050 0.012 0.000 0.845 163 N CB -1.990 36.500 38.487 0.004 0.000 1.119 163 N HN 0.513 nan 8.380 nan 0.000 0.551 164 L N 0.000 121.229 121.223 0.010 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 164 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502