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 3q0y_1_C DATA FIRST_RESID 13 DATA SEQUENCE QTGFDLSTAT TLFWRPVPVH VKQQDREDVL EELTFRILTG VAKQNHNLRI DATA SEQUENCE LRIHISSDSD LFFLHTLEVS EEDFQSLKND QGILVDFASF PGKIISLLEK DATA SEQUENCE CILAQPGDSP RFQAVLTIRG GESVFKIVEI NDFKQLPHIT LAFRPGN 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 176.006 176.000 0.010 0.000 1.003 13 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 13 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 14 T N -1.564 112.999 114.554 0.015 0.000 2.916 14 T HA 0.931 5.280 4.350 -0.001 0.000 0.292 14 T C 0.136 174.856 174.700 0.034 0.000 1.064 14 T CA 0.476 62.590 62.100 0.023 0.000 1.011 14 T CB 1.741 70.621 68.868 0.020 0.000 1.152 14 T HN 1.432 nan 8.240 nan 0.000 0.510 15 G N 1.340 110.170 108.800 0.050 0.000 2.526 15 G HA2 0.028 3.988 3.960 -0.001 0.000 0.250 15 G HA3 0.028 3.988 3.960 -0.001 0.000 0.250 15 G C -0.673 174.298 174.900 0.118 0.000 1.289 15 G CA -0.489 44.661 45.100 0.083 0.000 0.947 15 G HN 1.184 nan 8.290 nan 0.000 0.517 16 F N 1.611 121.554 119.950 -0.012 0.000 2.578 16 F HA 0.404 4.931 4.527 -0.000 0.000 0.381 16 F C 0.718 176.503 175.800 -0.025 0.000 1.069 16 F CA 0.337 58.326 58.000 -0.019 0.000 1.231 16 F CB 0.762 39.743 39.000 -0.032 0.000 1.086 16 F HN 0.426 nan 8.300 nan 0.000 0.564 17 D N 7.240 127.299 120.400 -0.569 0.000 2.483 17 D HA 0.055 4.695 4.640 -0.001 0.000 0.220 17 D C 1.244 177.163 176.300 -0.636 0.000 1.173 17 D CA 0.198 53.924 54.000 -0.456 0.000 0.964 17 D CB 0.189 40.785 40.800 -0.340 0.000 1.046 17 D HN 0.701 nan 8.370 nan 0.000 0.517 18 L N 2.123 123.113 121.223 -0.388 0.000 2.189 18 L HA -0.242 4.097 4.340 -0.001 0.000 0.214 18 L C 2.326 179.086 176.870 -0.184 0.000 1.097 18 L CA 1.445 56.151 54.840 -0.223 0.000 0.764 18 L CB -0.306 41.728 42.059 -0.042 0.000 0.900 18 L HN 0.383 nan 8.230 nan 0.000 0.436 19 S N -1.771 113.827 115.700 -0.170 0.000 2.453 19 S HA -0.117 4.353 4.470 -0.001 0.000 0.231 19 S C 1.584 176.109 174.600 -0.124 0.000 1.005 19 S CA 1.150 59.283 58.200 -0.112 0.000 0.949 19 S CB -0.339 62.811 63.200 -0.083 0.000 0.774 19 S HN 0.549 nan 8.310 nan 0.000 0.510 20 T N -1.382 113.057 114.554 -0.191 0.000 3.132 20 T HA 0.693 5.042 4.350 -0.001 0.000 0.274 20 T C 0.287 174.876 174.700 -0.185 0.000 1.011 20 T CA 0.016 62.010 62.100 -0.176 0.000 0.899 20 T CB 0.260 68.999 68.868 -0.215 0.000 1.089 20 T HN 0.498 nan 8.240 nan 0.000 0.543 21 A N 1.304 124.000 122.820 -0.208 0.000 2.371 21 A HA 0.612 4.932 4.320 -0.001 0.000 0.257 21 A C 0.314 177.882 177.584 -0.026 0.000 1.089 21 A CA -0.341 51.612 52.037 -0.140 0.000 0.794 21 A CB 0.256 19.176 19.000 -0.133 0.000 1.029 21 A HN 0.367 nan 8.150 nan 0.000 0.488 22 T N 2.185 116.751 114.554 0.020 0.000 2.767 22 T HA 0.436 4.786 4.350 -0.001 0.000 0.284 22 T C 0.015 174.746 174.700 0.052 0.000 0.973 22 T CA 0.038 62.155 62.100 0.028 0.000 0.996 22 T CB 0.819 69.698 68.868 0.018 0.000 0.927 22 T HN 0.604 nan 8.240 nan 0.000 0.456 23 T N 4.545 119.133 114.554 0.056 0.000 2.749 23 T HA 0.298 4.648 4.350 -0.001 0.000 0.295 23 T C 1.383 176.142 174.700 0.099 0.000 0.936 23 T CA -0.467 61.676 62.100 0.072 0.000 1.060 23 T CB 0.477 69.400 68.868 0.091 0.000 0.904 23 T HN 0.422 nan 8.240 nan 0.000 0.500 24 L N 2.395 123.685 121.223 0.113 0.000 2.463 24 L HA 0.452 4.792 4.340 -0.001 0.000 0.219 24 L C 0.058 177.081 176.870 0.254 0.000 1.088 24 L CA 0.375 55.295 54.840 0.134 0.000 0.849 24 L CB 0.258 42.365 42.059 0.081 0.000 1.012 24 L HN 0.531 nan 8.230 nan 0.000 0.468 25 F N -0.350 119.651 119.950 0.084 0.000 2.651 25 F HA 0.366 4.892 4.527 -0.001 0.000 0.327 25 F C -2.175 173.770 175.800 0.242 0.000 1.133 25 F CA -0.854 57.220 58.000 0.124 0.000 1.076 25 F CB 1.508 40.549 39.000 0.069 0.000 1.315 25 F HN -0.169 nan 8.300 nan 0.000 0.499 26 W N 9.044 130.217 121.300 -0.211 0.000 2.362 26 W HA 0.536 5.195 4.660 -0.002 0.000 0.286 26 W C -1.578 174.797 176.519 -0.240 0.000 1.036 26 W CA -0.919 56.373 57.345 -0.087 0.000 1.236 26 W CB 1.011 30.468 29.460 -0.006 0.000 1.142 26 W HN 0.790 nan 8.180 nan 0.000 0.317 27 R N 3.112 123.584 120.500 -0.046 0.000 2.747 27 R HA 0.774 5.114 4.340 -0.001 0.000 0.272 27 R C -3.039 173.304 176.300 0.070 0.000 1.032 27 R CA -1.866 54.142 56.100 -0.152 0.000 0.896 27 R CB 1.653 31.719 30.300 -0.390 0.000 1.253 27 R HN -0.076 nan 8.270 nan 0.000 0.461 28 P HA 0.307 nan 4.420 nan 0.000 0.277 28 P C -1.094 176.294 177.300 0.147 0.000 1.240 28 P CA -0.607 62.569 63.100 0.127 0.000 0.798 28 P CB 1.060 32.790 31.700 0.051 0.000 0.979 29 V N 3.096 123.123 119.914 0.189 0.000 2.733 29 V HA 0.365 4.485 4.120 -0.001 0.000 0.306 29 V C -2.475 173.691 176.094 0.120 0.000 1.084 29 V CA -2.035 60.326 62.300 0.102 0.000 0.905 29 V CB 2.351 34.106 31.823 -0.113 0.000 1.010 29 V HN 0.512 nan 8.190 nan 0.000 0.424 30 P HA 0.279 nan 4.420 nan 0.000 0.276 30 P C -0.967 176.393 177.300 0.100 0.000 1.243 30 P CA 0.066 63.200 63.100 0.056 0.000 0.768 30 P CB 1.322 33.040 31.700 0.030 0.000 0.856 31 V N 4.626 124.598 119.914 0.096 0.000 2.638 31 V HA 0.211 4.331 4.120 -0.001 0.000 0.306 31 V C 0.297 176.425 176.094 0.056 0.000 1.052 31 V CA -0.707 61.702 62.300 0.182 0.000 0.885 31 V CB 1.521 33.545 31.823 0.335 0.000 0.999 31 V HN 0.560 nan 8.190 nan 0.000 0.424 32 H N 3.343 122.462 119.070 0.081 0.000 3.015 32 H HA 0.272 4.828 4.556 -0.001 0.000 0.268 32 H C -0.459 174.905 175.328 0.060 0.000 1.113 32 H CA -0.059 56.018 56.048 0.048 0.000 1.479 32 H CB 1.379 31.155 29.762 0.022 0.000 1.493 32 H HN 0.337 nan 8.280 nan 0.000 0.486 33 V N 5.734 125.711 119.914 0.105 0.000 2.407 33 V HA 0.134 4.254 4.120 -0.001 0.000 0.278 33 V C 0.263 176.412 176.094 0.092 0.000 1.037 33 V CA -0.450 61.914 62.300 0.107 0.000 0.900 33 V CB 1.134 33.000 31.823 0.072 0.000 0.983 33 V HN 0.641 nan 8.190 nan 0.000 0.459 34 K N 5.171 125.625 120.400 0.090 0.000 2.358 34 K HA 0.586 4.906 4.320 -0.001 0.000 0.260 34 K C -0.729 175.910 176.600 0.066 0.000 0.956 34 K CA -0.550 55.778 56.287 0.068 0.000 0.834 34 K CB 2.133 34.665 32.500 0.053 0.000 1.102 34 K HN 0.657 nan 8.250 nan 0.000 0.431 35 Q N 1.323 121.160 119.800 0.063 0.000 2.378 35 Q HA 0.116 4.456 4.340 -0.001 0.000 0.276 35 Q C 0.594 176.621 176.000 0.045 0.000 1.083 35 Q CA -0.798 55.043 55.803 0.064 0.000 0.856 35 Q CB 1.699 30.485 28.738 0.079 0.000 1.383 35 Q HN 0.386 nan 8.270 nan 0.000 0.458 36 Q N 1.503 121.329 119.800 0.042 0.000 2.012 36 Q HA -0.280 4.060 4.340 -0.001 0.000 0.211 36 Q C 1.144 177.159 176.000 0.025 0.000 1.009 36 Q CA 2.977 58.799 55.803 0.031 0.000 0.866 36 Q CB -0.181 28.574 28.738 0.029 0.000 0.945 36 Q HN 0.814 nan 8.270 nan 0.000 0.414 37 D N -1.338 119.077 120.400 0.025 0.000 2.355 37 D HA -0.005 4.635 4.640 -0.001 0.000 0.206 37 D C 0.056 176.368 176.300 0.020 0.000 1.010 37 D CA 0.083 54.095 54.000 0.020 0.000 0.875 37 D CB 0.039 40.849 40.800 0.017 0.000 0.966 37 D HN -0.024 nan 8.370 nan 0.000 0.512 38 R N 1.047 121.562 120.500 0.025 0.000 2.637 38 R HA 0.330 4.670 4.340 -0.001 0.000 0.269 38 R C 0.224 176.539 176.300 0.024 0.000 1.089 38 R CA -0.240 55.875 56.100 0.024 0.000 1.177 38 R CB 0.153 30.470 30.300 0.028 0.000 1.091 38 R HN 0.328 nan 8.270 nan 0.000 0.540 39 E N 0.628 120.841 120.200 0.021 0.000 2.349 39 E HA 0.006 4.355 4.350 -0.001 0.000 0.265 39 E C -0.566 176.053 176.600 0.032 0.000 1.064 39 E CA -0.437 55.977 56.400 0.024 0.000 0.886 39 E CB 0.630 30.342 29.700 0.020 0.000 1.036 39 E HN 0.355 nan 8.360 nan 0.000 0.413 40 D N 1.059 121.486 120.400 0.045 0.000 2.648 40 D HA -0.019 4.621 4.640 -0.001 0.000 0.229 40 D C -1.032 175.298 176.300 0.051 0.000 1.119 40 D CA 0.378 54.421 54.000 0.071 0.000 0.850 40 D CB 0.499 41.366 40.800 0.112 0.000 1.169 40 D HN 0.141 nan 8.370 nan 0.000 0.489 41 V N 2.632 122.563 119.914 0.029 0.000 2.638 41 V HA 0.501 4.621 4.120 -0.001 0.000 0.306 41 V C -0.955 175.085 176.094 -0.090 0.000 1.052 41 V CA -1.224 61.061 62.300 -0.024 0.000 0.885 41 V CB 1.611 33.414 31.823 -0.035 0.000 0.999 41 V HN 0.509 nan 8.190 nan 0.000 0.424 42 L N 3.811 124.935 121.223 -0.164 0.000 2.283 42 L HA 0.720 5.059 4.340 -0.001 0.000 0.287 42 L C -0.106 176.663 176.870 -0.168 0.000 1.073 42 L CA 0.537 55.198 54.840 -0.298 0.000 0.822 42 L CB 0.506 42.342 42.059 -0.373 0.000 1.186 42 L HN 1.002 nan 8.230 nan 0.000 0.436 43 E N 3.036 123.154 120.200 -0.135 0.000 2.222 43 E HA 0.320 4.670 4.350 -0.001 0.000 0.267 43 E C -1.075 175.499 176.600 -0.044 0.000 0.884 43 E CA -0.507 55.834 56.400 -0.099 0.000 0.764 43 E CB 1.141 30.755 29.700 -0.144 0.000 1.169 43 E HN 0.424 nan 8.360 nan 0.000 0.413 44 E N 3.923 124.105 120.200 -0.029 0.000 2.159 44 E HA 0.123 4.473 4.350 -0.001 0.000 0.272 44 E C -0.371 176.258 176.600 0.050 0.000 1.138 44 E CA 0.128 56.540 56.400 0.021 0.000 0.915 44 E CB 0.140 29.845 29.700 0.008 0.000 1.028 44 E HN 0.465 nan 8.360 nan 0.000 0.423 45 L N 1.981 123.287 121.223 0.138 0.000 2.344 45 L HA 0.337 4.677 4.340 -0.001 0.000 0.272 45 L C 0.672 177.706 176.870 0.273 0.000 1.035 45 L CA -0.694 54.255 54.840 0.181 0.000 0.807 45 L CB 1.475 43.678 42.059 0.240 0.000 1.237 45 L HN 0.208 nan 8.230 nan 0.000 0.442 46 T N 1.696 116.367 114.554 0.195 0.000 2.771 46 T HA 0.468 4.817 4.350 -0.001 0.000 0.291 46 T C -0.641 174.202 174.700 0.240 0.000 0.954 46 T CA -0.054 62.202 62.100 0.259 0.000 1.045 46 T CB 0.258 69.256 68.868 0.216 0.000 0.917 46 T HN 0.079 nan 8.240 nan 0.000 0.484 47 F N 2.318 122.398 119.950 0.217 0.000 2.469 47 F HA 0.585 5.112 4.527 -0.000 0.000 0.332 47 F C 0.602 176.597 175.800 0.325 0.000 1.103 47 F CA -1.097 57.026 58.000 0.204 0.000 0.979 47 F CB 1.612 40.753 39.000 0.236 0.000 1.137 47 F HN 0.275 nan 8.300 nan 0.000 0.463 48 R N 4.274 124.931 120.500 0.261 0.000 2.561 48 R HA 0.718 5.058 4.340 -0.001 0.000 0.297 48 R C -1.760 174.592 176.300 0.087 0.000 0.969 48 R CA -0.493 55.662 56.100 0.092 0.000 0.879 48 R CB 1.269 31.302 30.300 -0.446 0.000 1.178 48 R HN 0.736 nan 8.270 nan 0.000 0.445 49 I N 6.192 126.840 120.570 0.130 0.000 2.418 49 I HA 0.332 4.502 4.170 -0.001 0.000 0.287 49 I C -1.175 174.946 176.117 0.007 0.000 1.008 49 I CA -0.927 60.396 61.300 0.038 0.000 1.104 49 I CB 1.687 39.700 38.000 0.021 0.000 1.264 49 I HN 0.380 nan 8.210 nan 0.000 0.438 50 L N 5.446 126.642 121.223 -0.044 0.000 2.370 50 L HA 0.680 5.020 4.340 -0.001 0.000 0.266 50 L C 0.173 177.074 176.870 0.051 0.000 1.002 50 L CA -0.395 54.461 54.840 0.027 0.000 0.818 50 L CB 2.219 44.338 42.059 0.099 0.000 1.325 50 L HN 0.592 nan 8.230 nan 0.000 0.418 51 T N -1.429 113.193 114.554 0.113 0.000 2.885 51 T HA 0.979 5.329 4.350 -0.001 0.000 0.285 51 T C -0.076 174.762 174.700 0.230 0.000 1.019 51 T CA -0.335 61.848 62.100 0.139 0.000 1.010 51 T CB 2.088 70.966 68.868 0.016 0.000 1.022 51 T HN 0.942 nan 8.240 nan 0.000 0.466 52 G N 0.206 109.176 108.800 0.283 0.000 2.494 52 G HA2 0.649 4.609 3.960 -0.001 0.000 0.308 52 G HA3 0.649 4.609 3.960 -0.001 0.000 0.308 52 G C -1.052 173.881 174.900 0.055 0.000 1.263 52 G CA -0.133 44.996 45.100 0.049 0.000 0.840 52 G HN 1.662 nan 8.290 nan 0.000 0.479 53 V N -2.947 116.882 119.914 -0.141 0.000 3.158 53 V HA 0.961 5.081 4.120 -0.001 0.000 0.311 53 V C 0.349 176.408 176.094 -0.057 0.000 1.181 53 V CA -0.511 61.759 62.300 -0.050 0.000 1.054 53 V CB 1.242 32.995 31.823 -0.116 0.000 1.085 53 V HN 2.190 nan 8.190 nan 0.000 0.446 54 A N 0.567 123.412 122.820 0.040 0.000 2.388 54 A HA 0.470 4.789 4.320 -0.001 0.000 0.257 54 A C 1.006 178.633 177.584 0.072 0.000 1.095 54 A CA -0.110 51.963 52.037 0.061 0.000 0.791 54 A CB 0.263 19.309 19.000 0.078 0.000 1.029 54 A HN 0.984 nan 8.150 nan 0.000 0.489 55 K N 0.584 121.009 120.400 0.042 0.000 2.009 55 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 55 K C 2.104 178.772 176.600 0.114 0.000 1.049 55 K CA 1.944 58.274 56.287 0.072 0.000 0.929 55 K CB -0.040 32.475 32.500 0.026 0.000 0.714 55 K HN 0.916 nan 8.250 nan 0.000 0.440 56 Q N 0.567 120.403 119.800 0.060 0.000 2.435 56 Q HA -0.086 4.254 4.340 -0.001 0.000 0.207 56 Q C -0.157 175.850 176.000 0.012 0.000 0.956 56 Q CA 1.049 56.864 55.803 0.020 0.000 0.917 56 Q CB 0.009 28.755 28.738 0.013 0.000 0.997 56 Q HN 0.057 nan 8.270 nan 0.000 0.497 57 N N 0.154 118.898 118.700 0.072 0.000 2.621 57 N HA 0.123 4.863 4.740 -0.001 0.000 0.271 57 N C -0.836 174.772 175.510 0.163 0.000 1.181 57 N CA -0.318 52.771 53.050 0.065 0.000 0.805 57 N CB 0.407 38.917 38.487 0.039 0.000 1.351 57 N HN 0.131 nan 8.380 nan 0.000 0.539 58 H N 0.984 120.047 119.070 -0.011 0.000 2.563 58 H HA 0.130 4.686 4.556 -0.001 0.000 0.272 58 H C 0.400 175.727 175.328 -0.000 0.000 1.005 58 H CA 0.185 56.226 56.048 -0.012 0.000 1.171 58 H CB 0.648 30.401 29.762 -0.016 0.000 1.351 58 H HN 0.464 nan 8.280 nan 0.000 0.602 59 N N 0.396 119.165 118.700 0.116 0.000 2.356 59 N HA -0.004 4.736 4.740 -0.001 0.000 0.178 59 N C 0.434 175.972 175.510 0.047 0.000 1.075 59 N CA 0.051 53.141 53.050 0.066 0.000 0.889 59 N CB 0.980 39.492 38.487 0.043 0.000 0.999 59 N HN 0.283 nan 8.380 nan 0.000 0.464 60 L N 2.932 124.186 121.223 0.051 0.000 2.385 60 L HA 0.189 4.528 4.340 -0.001 0.000 0.285 60 L C -0.138 176.768 176.870 0.060 0.000 1.125 60 L CA -0.190 54.670 54.840 0.033 0.000 0.890 60 L CB 0.105 42.186 42.059 0.036 0.000 1.251 60 L HN -0.119 nan 8.230 nan 0.000 0.445 61 R N 4.724 125.259 120.500 0.058 0.000 2.594 61 R HA 0.569 4.909 4.340 -0.001 0.000 0.272 61 R C -0.726 175.715 176.300 0.236 0.000 1.074 61 R CA 0.087 56.288 56.100 0.169 0.000 1.105 61 R CB 1.017 31.479 30.300 0.270 0.000 1.008 61 R HN 0.550 nan 8.270 nan 0.000 0.472 62 I N 2.374 123.164 120.570 0.367 0.000 2.722 62 I HA 0.240 4.409 4.170 -0.001 0.000 0.295 62 I C -1.435 174.882 176.117 0.334 0.000 1.161 62 I CA -1.155 60.374 61.300 0.382 0.000 1.032 62 I CB 2.125 40.345 38.000 0.366 0.000 1.244 62 I HN 0.320 nan 8.210 nan 0.000 0.421 63 L N 6.242 127.603 121.223 0.230 0.000 2.307 63 L HA 0.635 4.975 4.340 -0.001 0.000 0.284 63 L C -0.578 176.178 176.870 -0.191 0.000 1.023 63 L CA -0.034 54.789 54.840 -0.027 0.000 0.810 63 L CB 1.333 43.333 42.059 -0.097 0.000 1.231 63 L HN 0.670 nan 8.230 nan 0.000 0.423 64 R N 5.683 125.982 120.500 -0.334 0.000 2.561 64 R HA 0.708 5.048 4.340 -0.001 0.000 0.297 64 R C -1.760 174.396 176.300 -0.240 0.000 0.969 64 R CA -0.619 55.228 56.100 -0.422 0.000 0.879 64 R CB 1.277 31.067 30.300 -0.850 0.000 1.178 64 R HN 0.804 nan 8.270 nan 0.000 0.445 65 I N 3.346 123.818 120.570 -0.164 0.000 2.466 65 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 65 I C -1.030 175.150 176.117 0.106 0.000 1.026 65 I CA -1.000 60.292 61.300 -0.014 0.000 1.078 65 I CB 1.923 39.962 38.000 0.065 0.000 1.249 65 I HN 0.634 nan 8.210 nan 0.000 0.429 66 H N 6.756 125.793 119.070 -0.055 0.000 2.547 66 H HA 0.606 5.162 4.556 -0.001 0.000 0.342 66 H C -1.266 173.946 175.328 -0.194 0.000 1.048 66 H CA -0.481 55.518 56.048 -0.082 0.000 1.204 66 H CB 1.358 31.040 29.762 -0.132 0.000 1.493 66 H HN 0.423 nan 8.280 nan 0.000 0.511 67 I N 4.716 124.894 120.570 -0.653 0.000 2.354 67 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 67 I C -0.077 175.621 176.117 -0.699 0.000 0.989 67 I CA -0.368 60.439 61.300 -0.822 0.000 1.188 67 I CB 1.249 38.710 38.000 -0.899 0.000 1.342 67 I HN 0.675 nan 8.210 nan 0.000 0.457 68 S N 3.468 118.924 115.700 -0.406 0.000 2.732 68 S HA 0.690 5.159 4.470 -0.001 0.000 0.293 68 S C -0.713 173.966 174.600 0.132 0.000 1.159 68 S CA -0.805 57.320 58.200 -0.125 0.000 0.847 68 S CB 2.057 65.190 63.200 -0.112 0.000 1.169 68 S HN 0.485 nan 8.310 nan 0.000 0.501 69 S N -0.363 115.448 115.700 0.184 0.000 2.647 69 S HA 0.387 4.857 4.470 -0.001 0.000 0.300 69 S C -0.290 174.353 174.600 0.071 0.000 1.129 69 S CA -0.606 57.659 58.200 0.108 0.000 1.029 69 S CB 1.046 64.266 63.200 0.034 0.000 1.007 69 S HN 0.605 nan 8.310 nan 0.000 0.484 70 D N 2.911 123.338 120.400 0.046 0.000 2.221 70 D HA -0.046 4.593 4.640 -0.001 0.000 0.204 70 D C 1.388 177.697 176.300 0.016 0.000 0.982 70 D CA 1.272 55.290 54.000 0.029 0.000 0.857 70 D CB 0.101 40.907 40.800 0.010 0.000 0.934 70 D HN 0.485 nan 8.370 nan 0.000 0.475 71 S N -0.562 115.141 115.700 0.005 0.000 2.524 71 S HA -0.017 4.453 4.470 -0.001 0.000 0.216 71 S C 0.310 174.922 174.600 0.021 0.000 0.987 71 S CA -0.097 58.103 58.200 0.000 0.000 0.909 71 S CB 0.659 63.845 63.200 -0.022 0.000 0.781 71 S HN 0.153 nan 8.310 nan 0.000 0.521 72 D N 1.000 121.427 120.400 0.045 0.000 2.375 72 D HA 0.192 4.832 4.640 -0.001 0.000 0.241 72 D C 0.489 176.860 176.300 0.117 0.000 1.361 72 D CA -0.524 53.535 54.000 0.100 0.000 0.995 72 D CB 0.759 41.629 40.800 0.116 0.000 1.312 72 D HN 0.045 nan 8.370 nan 0.000 0.576 73 L N 1.125 122.361 121.223 0.023 0.000 2.376 73 L HA 0.264 4.604 4.340 -0.001 0.000 0.219 73 L C 1.317 178.107 176.870 -0.133 0.000 1.133 73 L CA 1.073 55.861 54.840 -0.085 0.000 0.816 73 L CB -0.830 41.108 42.059 -0.201 0.000 0.933 73 L HN 0.147 nan 8.230 nan 0.000 0.449 74 F N -0.761 119.236 119.950 0.079 0.000 2.512 74 F HA 0.137 4.668 4.527 0.007 0.000 0.296 74 F C 1.176 177.000 175.800 0.041 0.000 1.110 74 F CA 0.018 58.050 58.000 0.054 0.000 1.446 74 F CB -0.298 38.738 39.000 0.060 0.000 1.092 74 F HN -0.002 nan 8.300 nan 0.000 0.554 75 F N 2.570 122.582 119.950 0.104 0.000 2.494 75 F HA 0.419 4.944 4.527 -0.003 0.000 0.351 75 F C -0.613 175.103 175.800 -0.140 0.000 1.205 75 F CA -0.346 57.662 58.000 0.013 0.000 1.125 75 F CB -0.317 38.728 39.000 0.075 0.000 1.268 75 F HN -0.274 nan 8.300 nan 0.000 0.593 76 L N 6.514 127.300 121.223 -0.727 0.000 2.505 76 L HA 0.436 4.775 4.340 -0.001 0.000 0.266 76 L C -1.103 175.195 176.870 -0.954 0.000 0.954 76 L CA -0.678 53.835 54.840 -0.545 0.000 0.852 76 L CB 2.034 44.022 42.059 -0.118 0.000 1.282 76 L HN 0.409 nan 8.230 nan 0.000 0.403 77 H N 1.283 120.237 119.070 -0.193 0.000 2.865 77 H HA 0.581 5.136 4.556 -0.002 0.000 0.362 77 H C -1.221 174.233 175.328 0.210 0.000 1.114 77 H CA -0.649 55.363 56.048 -0.061 0.000 1.208 77 H CB 2.674 32.281 29.762 -0.259 0.000 1.727 77 H HN 0.400 nan 8.280 nan 0.000 0.534 78 T N 2.837 117.630 114.554 0.398 0.000 2.916 78 T HA 0.342 4.691 4.350 -0.001 0.000 0.298 78 T C -0.813 173.878 174.700 -0.015 0.000 1.031 78 T CA -0.657 61.607 62.100 0.272 0.000 0.993 78 T CB 1.930 70.850 68.868 0.087 0.000 1.045 78 T HN 0.272 nan 8.240 nan 0.000 0.454 79 L N 2.636 123.664 121.223 -0.324 0.000 2.362 79 L HA 0.651 4.991 4.340 -0.001 0.000 0.275 79 L C -0.848 175.833 176.870 -0.315 0.000 0.998 79 L CA -0.242 54.261 54.840 -0.561 0.000 0.820 79 L CB 1.576 42.913 42.059 -1.203 0.000 1.270 79 L HN 0.621 nan 8.230 nan 0.000 0.415 80 E N 4.197 124.265 120.200 -0.220 0.000 2.218 80 E HA 0.528 4.878 4.350 -0.001 0.000 0.263 80 E C -1.483 175.082 176.600 -0.057 0.000 0.879 80 E CA -0.717 55.583 56.400 -0.168 0.000 0.762 80 E CB 2.513 32.114 29.700 -0.165 0.000 1.166 80 E HN 0.402 nan 8.360 nan 0.000 0.415 81 V N 3.154 123.085 119.914 0.029 0.000 2.349 81 V HA 0.155 4.275 4.120 -0.001 0.000 0.284 81 V C 0.277 176.510 176.094 0.232 0.000 1.014 81 V CA -0.682 61.719 62.300 0.170 0.000 0.826 81 V CB 1.121 33.147 31.823 0.338 0.000 1.009 81 V HN 0.746 nan 8.190 nan 0.000 0.431 82 S N 2.572 118.335 115.700 0.105 0.000 2.600 82 S HA 0.198 4.668 4.470 -0.001 0.000 0.265 82 S C 1.089 175.548 174.600 -0.233 0.000 1.325 82 S CA 0.042 58.248 58.200 0.010 0.000 1.002 82 S CB 1.224 64.419 63.200 -0.009 0.000 0.921 82 S HN 0.809 nan 8.310 nan 0.000 0.554 83 E N 0.345 120.177 120.200 -0.613 0.000 2.204 83 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 83 E C 1.856 178.250 176.600 -0.344 0.000 0.990 83 E CA 1.342 57.126 56.400 -1.028 0.000 0.821 83 E CB -0.124 29.015 29.700 -0.935 0.000 0.750 83 E HN 0.874 nan 8.360 nan 0.000 0.477 84 E N 0.149 120.240 120.200 -0.181 0.000 2.106 84 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 84 E C 1.341 177.922 176.600 -0.033 0.000 0.984 84 E CA 1.334 57.687 56.400 -0.077 0.000 0.806 84 E CB 0.083 29.751 29.700 -0.053 0.000 0.750 84 E HN 0.267 nan 8.360 nan 0.000 0.458 85 D N 0.228 120.622 120.400 -0.011 0.000 2.149 85 D HA -0.178 4.462 4.640 -0.001 0.000 0.198 85 D C 1.594 177.933 176.300 0.066 0.000 0.990 85 D CA 0.713 54.731 54.000 0.031 0.000 0.839 85 D CB -0.430 40.409 40.800 0.064 0.000 0.948 85 D HN 0.227 nan 8.370 nan 0.000 0.460 86 F N 1.847 121.755 119.950 -0.070 0.000 2.216 86 F HA -0.191 4.336 4.527 -0.001 0.000 0.300 86 F C 2.212 177.972 175.800 -0.067 0.000 1.085 86 F CA 1.280 59.261 58.000 -0.033 0.000 1.326 86 F CB -0.199 38.809 39.000 0.015 0.000 1.027 86 F HN -0.062 nan 8.300 nan 0.000 0.497 87 Q N -0.010 119.740 119.800 -0.083 0.000 2.047 87 Q HA -0.294 4.046 4.340 -0.001 0.000 0.211 87 Q C 2.473 178.339 176.000 -0.223 0.000 1.005 87 Q CA 2.855 58.566 55.803 -0.153 0.000 0.866 87 Q CB -0.745 27.952 28.738 -0.069 0.000 0.938 87 Q HN 0.560 nan 8.270 nan 0.000 0.414 88 S N 0.540 116.150 115.700 -0.151 0.000 2.387 88 S HA -0.085 4.384 4.470 -0.001 0.000 0.226 88 S C 1.945 176.441 174.600 -0.174 0.000 1.026 88 S CA 0.612 58.732 58.200 -0.133 0.000 0.972 88 S CB -0.511 62.645 63.200 -0.074 0.000 0.814 88 S HN 0.349 nan 8.310 nan 0.000 0.477 89 L N 1.511 122.615 121.223 -0.198 0.000 2.042 89 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 89 L C 2.801 179.457 176.870 -0.357 0.000 1.076 89 L CA 1.948 56.668 54.840 -0.199 0.000 0.749 89 L CB -0.398 41.603 42.059 -0.097 0.000 0.893 89 L HN 0.370 nan 8.230 nan 0.000 0.432 90 K N -0.323 119.674 120.400 -0.672 0.000 2.063 90 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 90 K C 1.792 178.184 176.600 -0.345 0.000 1.048 90 K CA 1.848 57.709 56.287 -0.709 0.000 0.928 90 K CB -0.004 31.905 32.500 -0.984 0.000 0.713 90 K HN 0.401 nan 8.250 nan 0.000 0.442 91 N N 1.143 119.685 118.700 -0.263 0.000 2.135 91 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 91 N C 1.426 176.867 175.510 -0.115 0.000 1.027 91 N CA 1.568 54.525 53.050 -0.156 0.000 0.849 91 N CB -0.573 37.840 38.487 -0.123 0.000 1.002 91 N HN 0.338 nan 8.380 nan 0.000 0.425 92 D N 0.477 120.811 120.400 -0.109 0.000 2.149 92 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 92 D C 1.207 177.474 176.300 -0.055 0.000 0.990 92 D CA 1.169 55.129 54.000 -0.067 0.000 0.839 92 D CB 0.191 40.962 40.800 -0.049 0.000 0.948 92 D HN 0.090 nan 8.370 nan 0.000 0.460 93 Q N -0.954 118.801 119.800 -0.075 0.000 2.282 93 Q HA 0.220 4.560 4.340 -0.001 0.000 0.206 93 Q C 1.229 177.202 176.000 -0.046 0.000 0.878 93 Q CA 0.621 56.399 55.803 -0.041 0.000 0.944 93 Q CB 1.003 29.729 28.738 -0.019 0.000 1.100 93 Q HN 0.412 nan 8.270 nan 0.000 0.509 94 G N 1.913 110.671 108.800 -0.070 0.000 2.203 94 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.263 94 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.263 94 G C 0.237 175.110 174.900 -0.045 0.000 1.012 94 G CA 0.141 45.210 45.100 -0.053 0.000 0.749 94 G HN 0.356 nan 8.290 nan 0.000 0.512 95 I N -0.183 120.338 120.570 -0.083 0.000 2.588 95 I HA 0.209 4.379 4.170 -0.001 0.000 0.283 95 I C 1.617 177.716 176.117 -0.030 0.000 1.119 95 I CA -0.113 61.155 61.300 -0.053 0.000 1.419 95 I CB 1.046 38.963 38.000 -0.138 0.000 1.394 95 I HN 0.032 nan 8.210 nan 0.000 0.562 96 L N 7.002 128.243 121.223 0.031 0.000 2.766 96 L HA 0.181 4.521 4.340 -0.001 0.000 0.242 96 L C 0.133 177.052 176.870 0.080 0.000 1.136 96 L CA -0.179 54.686 54.840 0.043 0.000 0.933 96 L CB 0.261 42.345 42.059 0.041 0.000 1.241 96 L HN 0.488 nan 8.230 nan 0.000 0.522 97 V N -3.806 116.183 119.914 0.126 0.000 3.093 97 V HA 0.543 4.663 4.120 -0.001 0.000 0.320 97 V C -0.361 175.873 176.094 0.232 0.000 1.093 97 V CA -1.035 61.356 62.300 0.152 0.000 1.016 97 V CB 1.537 33.450 31.823 0.149 0.000 1.096 97 V HN 0.162 nan 8.190 nan 0.000 0.452 98 D N 0.476 120.986 120.400 0.184 0.000 2.433 98 D HA 0.130 4.770 4.640 -0.001 0.000 0.255 98 D C 0.714 177.046 176.300 0.052 0.000 1.226 98 D CA -0.511 53.616 54.000 0.212 0.000 1.015 98 D CB 0.273 41.158 40.800 0.142 0.000 1.091 98 D HN 0.442 nan 8.370 nan 0.000 0.527 99 F N 0.339 120.104 119.950 -0.308 0.000 2.161 99 F HA -0.071 4.455 4.527 -0.001 0.000 0.300 99 F C 2.316 177.948 175.800 -0.279 0.000 1.089 99 F CA 1.904 59.463 58.000 -0.734 0.000 1.282 99 F CB -0.614 38.050 39.000 -0.561 0.000 1.010 99 F HN 0.426 nan 8.300 nan 0.000 0.485 100 A N -1.254 121.494 122.820 -0.120 0.000 1.969 100 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 100 A C 2.297 179.805 177.584 -0.127 0.000 1.169 100 A CA 1.823 53.776 52.037 -0.139 0.000 0.635 100 A CB -0.944 18.044 19.000 -0.019 0.000 0.810 100 A HN 0.367 nan 8.150 nan 0.000 0.445 101 S N -1.258 114.410 115.700 -0.054 0.000 2.528 101 S HA 0.076 4.545 4.470 -0.001 0.000 0.219 101 S C 1.376 176.007 174.600 0.051 0.000 0.985 101 S CA 0.154 58.355 58.200 0.003 0.000 0.914 101 S CB -0.354 62.876 63.200 0.050 0.000 0.776 101 S HN 0.586 nan 8.310 nan 0.000 0.526 102 F N 3.934 123.769 119.950 -0.191 0.000 2.046 102 F HA -0.026 4.500 4.527 -0.001 0.000 0.297 102 F C -1.288 174.438 175.800 -0.122 0.000 1.123 102 F CA 0.847 58.766 58.000 -0.135 0.000 1.199 102 F CB -1.780 37.051 39.000 -0.282 0.000 0.972 102 F HN 0.136 nan 8.300 nan 0.000 0.474 103 P HA -0.081 nan 4.420 nan 0.000 0.216 103 P C 1.848 179.007 177.300 -0.235 0.000 1.150 103 P CA 2.272 65.126 63.100 -0.410 0.000 0.837 103 P CB -0.600 30.909 31.700 -0.317 0.000 0.786 104 G N 0.148 108.870 108.800 -0.131 0.000 2.450 104 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.220 104 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.220 104 G C 1.542 176.404 174.900 -0.063 0.000 1.130 104 G CA 0.745 45.800 45.100 -0.075 0.000 0.760 104 G HN 0.207 nan 8.290 nan 0.000 0.557 105 K N 0.219 120.602 120.400 -0.028 0.000 2.116 105 K HA 0.173 4.492 4.320 -0.001 0.000 0.203 105 K C 2.412 178.997 176.600 -0.025 0.000 1.052 105 K CA 0.267 56.564 56.287 0.018 0.000 0.952 105 K CB -0.318 32.261 32.500 0.131 0.000 0.729 105 K HN 0.395 nan 8.250 nan 0.000 0.446 106 I N 0.976 121.486 120.570 -0.100 0.000 2.226 106 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 106 I C 2.258 178.251 176.117 -0.207 0.000 1.100 106 I CA 1.130 62.348 61.300 -0.136 0.000 1.374 106 I CB -0.286 37.558 38.000 -0.260 0.000 1.057 106 I HN 0.006 nan 8.210 nan 0.000 0.413 107 I N 0.160 120.574 120.570 -0.261 0.000 2.226 107 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 107 I C 2.590 178.584 176.117 -0.205 0.000 1.100 107 I CA 1.265 62.362 61.300 -0.337 0.000 1.374 107 I CB -0.292 37.569 38.000 -0.233 0.000 1.057 107 I HN 0.151 nan 8.210 nan 0.000 0.413 108 S N 0.837 116.458 115.700 -0.133 0.000 2.382 108 S HA -0.122 4.348 4.470 -0.001 0.000 0.228 108 S C 1.993 176.485 174.600 -0.181 0.000 1.027 108 S CA 1.188 59.315 58.200 -0.122 0.000 0.991 108 S CB -0.343 62.801 63.200 -0.094 0.000 0.823 108 S HN 0.342 nan 8.310 nan 0.000 0.469 109 L N 0.939 122.061 121.223 -0.169 0.000 2.017 109 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 109 L C 2.236 179.000 176.870 -0.177 0.000 1.073 109 L CA 1.084 55.809 54.840 -0.192 0.000 0.745 109 L CB -0.576 41.444 42.059 -0.065 0.000 0.894 109 L HN 0.293 nan 8.230 nan 0.000 0.432 110 L N -0.541 120.569 121.223 -0.189 0.000 2.131 110 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 110 L C 2.423 179.221 176.870 -0.120 0.000 1.092 110 L CA 1.109 55.823 54.840 -0.211 0.000 0.759 110 L CB -0.381 41.405 42.059 -0.455 0.000 0.903 110 L HN 0.252 nan 8.230 nan 0.000 0.435 111 E N 0.105 120.242 120.200 -0.106 0.000 2.150 111 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 111 E C 2.142 178.687 176.600 -0.092 0.000 0.985 111 E CA 0.978 57.352 56.400 -0.045 0.000 0.814 111 E CB 0.166 29.846 29.700 -0.034 0.000 0.752 111 E HN 0.328 nan 8.360 nan 0.000 0.466 112 K N -0.425 119.859 120.400 -0.194 0.000 2.057 112 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 112 K C 2.242 178.795 176.600 -0.078 0.000 1.050 112 K CA 1.265 57.401 56.287 -0.253 0.000 0.935 112 K CB -0.175 31.895 32.500 -0.716 0.000 0.715 112 K HN 0.236 nan 8.250 nan 0.000 0.439 113 C N 1.039 120.317 119.300 -0.036 0.000 2.432 113 C HA -0.084 4.376 4.460 -0.001 0.000 0.277 113 C C 2.545 177.558 174.990 0.038 0.000 1.249 113 C CA 0.424 59.470 59.018 0.047 0.000 1.725 113 C CB -0.719 27.046 27.740 0.042 0.000 2.028 113 C HN 0.408 nan 8.230 nan 0.000 0.477 114 I N 0.604 121.183 120.570 0.015 0.000 2.208 114 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 114 I C 2.099 178.229 176.117 0.022 0.000 1.097 114 I CA 1.663 62.979 61.300 0.027 0.000 1.363 114 I CB -0.252 37.772 38.000 0.040 0.000 1.051 114 I HN 0.348 nan 8.210 nan 0.000 0.413 115 L N 0.223 121.451 121.223 0.010 0.000 2.567 115 L HA 0.208 4.548 4.340 -0.001 0.000 0.225 115 L C 1.205 178.091 176.870 0.026 0.000 1.119 115 L CA -0.516 54.330 54.840 0.010 0.000 0.871 115 L CB -0.298 41.755 42.059 -0.009 0.000 1.036 115 L HN 0.099 nan 8.230 nan 0.000 0.459 116 A N 0.497 123.346 122.820 0.047 0.000 2.462 116 A HA 0.328 4.648 4.320 -0.001 0.000 0.243 116 A C 0.001 177.620 177.584 0.059 0.000 1.076 116 A CA -0.021 52.060 52.037 0.073 0.000 0.773 116 A CB 0.274 19.341 19.000 0.112 0.000 1.010 116 A HN 0.180 nan 8.150 nan 0.000 0.493 117 Q N 1.490 121.323 119.800 0.054 0.000 2.351 117 Q HA 0.334 4.674 4.340 -0.001 0.000 0.273 117 Q C -2.023 174.003 176.000 0.042 0.000 1.077 117 Q CA -2.017 53.811 55.803 0.042 0.000 0.843 117 Q CB 0.999 29.756 28.738 0.032 0.000 1.367 117 Q HN 0.403 nan 8.270 nan 0.000 0.449 118 P HA -0.145 nan 4.420 nan 0.000 0.216 118 P C 0.978 178.292 177.300 0.024 0.000 1.150 118 P CA 1.634 64.753 63.100 0.032 0.000 0.843 118 P CB 0.181 31.897 31.700 0.027 0.000 0.787 119 G N -1.402 107.412 108.800 0.023 0.000 2.744 119 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.211 119 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.211 119 G C 0.212 175.124 174.900 0.021 0.000 1.143 119 G CA -0.057 45.055 45.100 0.019 0.000 0.788 119 G HN 0.185 nan 8.290 nan 0.000 0.534 120 D N 0.286 120.703 120.400 0.028 0.000 2.449 120 D HA 0.334 4.974 4.640 -0.001 0.000 0.236 120 D C -0.008 176.305 176.300 0.022 0.000 1.149 120 D CA 0.830 54.851 54.000 0.035 0.000 0.878 120 D CB 1.231 42.065 40.800 0.057 0.000 1.198 120 D HN 0.016 nan 8.370 nan 0.000 0.446 121 S N 1.208 116.923 115.700 0.025 0.000 2.614 121 S HA 0.326 4.795 4.470 -0.001 0.000 0.259 121 S C -2.646 171.967 174.600 0.021 0.000 1.118 121 S CA -1.141 57.065 58.200 0.011 0.000 1.065 121 S CB 0.687 63.892 63.200 0.009 0.000 1.121 121 S HN 0.264 nan 8.310 nan 0.000 0.458 122 P HA 0.410 nan 4.420 nan 0.000 0.274 122 P C -0.903 176.371 177.300 -0.044 0.000 1.256 122 P CA -0.611 62.459 63.100 -0.050 0.000 0.795 122 P CB 0.533 32.166 31.700 -0.111 0.000 1.038 123 R N 0.494 120.930 120.500 -0.107 0.000 2.534 123 R HA 0.465 4.804 4.340 -0.001 0.000 0.301 123 R C -1.078 175.137 176.300 -0.143 0.000 0.961 123 R CA -0.592 55.484 56.100 -0.041 0.000 0.871 123 R CB 0.603 30.894 30.300 -0.015 0.000 1.170 123 R HN 0.260 nan 8.270 nan 0.000 0.446 124 F N 3.424 123.353 119.950 -0.034 0.000 2.404 124 F HA 0.274 4.800 4.527 -0.001 0.000 0.345 124 F C 0.319 176.100 175.800 -0.031 0.000 1.110 124 F CA 0.206 58.175 58.000 -0.052 0.000 1.130 124 F CB 1.617 40.567 39.000 -0.083 0.000 1.129 124 F HN 0.470 nan 8.300 nan 0.000 0.500 125 Q N 2.286 122.147 119.800 0.101 0.000 2.416 125 Q HA 0.857 5.197 4.340 -0.001 0.000 0.281 125 Q C -1.908 174.121 176.000 0.047 0.000 1.067 125 Q CA -1.417 54.437 55.803 0.084 0.000 0.809 125 Q CB 2.194 30.936 28.738 0.006 0.000 1.418 125 Q HN 0.667 nan 8.270 nan 0.000 0.411 126 A N 1.681 124.560 122.820 0.098 0.000 2.312 126 A HA 0.750 5.070 4.320 -0.001 0.000 0.326 126 A C -0.774 176.852 177.584 0.069 0.000 1.172 126 A CA -0.599 51.448 52.037 0.017 0.000 0.821 126 A CB 1.355 20.460 19.000 0.175 0.000 1.166 126 A HN 0.497 nan 8.150 nan 0.000 0.493 127 V N 2.344 122.187 119.914 -0.119 0.000 2.760 127 V HA 0.532 4.652 4.120 -0.001 0.000 0.309 127 V C -1.174 174.934 176.094 0.023 0.000 1.077 127 V CA -0.466 61.833 62.300 -0.001 0.000 0.910 127 V CB 1.693 33.479 31.823 -0.061 0.000 1.008 127 V HN 0.833 nan 8.190 nan 0.000 0.424 128 L N 3.860 125.166 121.223 0.138 0.000 2.372 128 L HA 0.765 5.105 4.340 -0.001 0.000 0.274 128 L C -0.224 176.684 176.870 0.064 0.000 0.988 128 L CA 0.400 55.319 54.840 0.132 0.000 0.833 128 L CB 2.036 44.185 42.059 0.149 0.000 1.236 128 L HN 0.755 nan 8.230 nan 0.000 0.410 129 T N 6.378 120.953 114.554 0.035 0.000 2.770 129 T HA 0.634 4.983 4.350 -0.001 0.000 0.283 129 T C -0.222 174.487 174.700 0.017 0.000 0.988 129 T CA -0.078 62.040 62.100 0.031 0.000 0.957 129 T CB 0.760 69.644 68.868 0.026 0.000 0.930 129 T HN 0.379 nan 8.240 nan 0.000 0.443 130 I N 3.176 123.760 120.570 0.024 0.000 2.406 130 I HA 0.546 4.716 4.170 -0.001 0.000 0.290 130 I C 0.199 176.339 176.117 0.039 0.000 0.999 130 I CA -0.706 60.607 61.300 0.021 0.000 1.124 130 I CB 1.577 39.597 38.000 0.033 0.000 1.289 130 I HN 0.301 nan 8.210 nan 0.000 0.441 131 R N 4.804 125.328 120.500 0.039 0.000 2.502 131 R HA 0.597 4.937 4.340 -0.001 0.000 0.298 131 R C 0.174 176.497 176.300 0.039 0.000 1.018 131 R CA 0.184 56.306 56.100 0.037 0.000 0.899 131 R CB 1.485 31.803 30.300 0.031 0.000 1.181 131 R HN 0.897 nan 8.270 nan 0.000 0.444 132 G N 2.330 111.152 108.800 0.036 0.000 2.509 132 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.259 132 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.259 132 G C 0.551 175.478 174.900 0.045 0.000 1.169 132 G CA -0.014 45.108 45.100 0.035 0.000 0.953 132 G HN 0.791 nan 8.290 nan 0.000 0.563 133 G N 0.109 108.937 108.800 0.046 0.000 2.887 133 G HA2 0.427 4.387 3.960 -0.001 0.000 0.211 133 G HA3 0.427 4.387 3.960 -0.001 0.000 0.211 133 G C 0.485 175.436 174.900 0.084 0.000 1.152 133 G CA 1.052 46.188 45.100 0.060 0.000 0.769 133 G HN 0.629 nan 8.290 nan 0.000 0.541 134 E N 0.937 121.180 120.200 0.071 0.000 2.349 134 E HA 0.483 4.833 4.350 -0.001 0.000 0.262 134 E C -0.020 176.626 176.600 0.076 0.000 1.088 134 E CA -0.042 56.407 56.400 0.083 0.000 0.899 134 E CB 1.621 31.360 29.700 0.066 0.000 1.044 134 E HN 0.264 nan 8.360 nan 0.000 0.420 135 S N -0.864 114.895 115.700 0.097 0.000 2.607 135 S HA 0.647 5.117 4.470 -0.001 0.000 0.273 135 S C -0.890 173.791 174.600 0.136 0.000 1.148 135 S CA -0.922 57.315 58.200 0.061 0.000 0.833 135 S CB 1.420 64.570 63.200 -0.082 0.000 1.130 135 S HN 0.138 nan 8.310 nan 0.000 0.470 136 V N 2.180 122.163 119.914 0.116 0.000 2.483 136 V HA 0.589 4.708 4.120 -0.001 0.000 0.297 136 V C -1.302 174.903 176.094 0.184 0.000 1.027 136 V CA -0.544 61.860 62.300 0.173 0.000 0.855 136 V CB 1.287 33.172 31.823 0.104 0.000 0.995 136 V HN 0.882 nan 8.190 nan 0.000 0.424 137 F N 6.463 126.486 119.950 0.121 0.000 2.436 137 F HA 0.765 5.291 4.527 -0.002 0.000 0.340 137 F C -0.010 175.870 175.800 0.134 0.000 1.113 137 F CA -0.488 57.548 58.000 0.061 0.000 1.022 137 F CB 1.115 40.078 39.000 -0.062 0.000 1.128 137 F HN 0.556 nan 8.300 nan 0.000 0.466 138 K N 6.157 126.120 120.400 -0.729 0.000 2.508 138 K HA 0.659 4.979 4.320 -0.001 0.000 0.260 138 K C -2.001 174.204 176.600 -0.659 0.000 0.949 138 K CA -0.866 55.119 56.287 -0.504 0.000 0.834 138 K CB 2.349 34.737 32.500 -0.185 0.000 1.365 138 K HN 0.677 nan 8.250 nan 0.000 0.437 139 I N 2.691 123.072 120.570 -0.315 0.000 2.389 139 I HA 0.285 4.454 4.170 -0.001 0.000 0.288 139 I C -0.398 175.735 176.117 0.027 0.000 0.999 139 I CA -1.134 60.084 61.300 -0.136 0.000 1.129 139 I CB 1.954 39.952 38.000 -0.004 0.000 1.288 139 I HN 0.561 nan 8.210 nan 0.000 0.444 140 V N 2.483 122.398 119.914 0.002 0.000 2.919 140 V HA 0.609 4.729 4.120 -0.001 0.000 0.316 140 V C -0.499 175.530 176.094 -0.109 0.000 1.077 140 V CA -0.673 61.622 62.300 -0.007 0.000 0.977 140 V CB 1.945 33.717 31.823 -0.084 0.000 1.039 140 V HN 0.819 nan 8.190 nan 0.000 0.441 141 E N 2.123 122.221 120.200 -0.169 0.000 2.166 141 E HA 0.588 4.938 4.350 -0.001 0.000 0.275 141 E C -1.459 174.977 176.600 -0.273 0.000 0.941 141 E CA -0.849 55.251 56.400 -0.500 0.000 0.784 141 E CB 1.822 31.192 29.700 -0.550 0.000 1.115 141 E HN 0.786 nan 8.360 nan 0.000 0.399 142 I N 5.079 125.492 120.570 -0.262 0.000 2.330 142 I HA 0.240 4.410 4.170 -0.001 0.000 0.289 142 I C -0.125 175.914 176.117 -0.129 0.000 1.001 142 I CA -0.588 60.612 61.300 -0.165 0.000 1.193 142 I CB 0.986 38.904 38.000 -0.138 0.000 1.345 142 I HN 0.553 nan 8.210 nan 0.000 0.461 143 N N 4.101 122.750 118.700 -0.085 0.000 3.100 143 N HA 0.238 4.978 4.740 -0.001 0.000 0.344 143 N C 0.303 175.817 175.510 0.006 0.000 1.413 143 N CA -0.776 52.256 53.050 -0.030 0.000 0.752 143 N CB 0.199 38.689 38.487 0.005 0.000 1.519 143 N HN 0.499 nan 8.380 nan 0.000 0.620 144 D N -1.741 118.688 120.400 0.048 0.000 2.348 144 D HA -0.113 4.527 4.640 -0.001 0.000 0.216 144 D C 0.632 177.016 176.300 0.141 0.000 0.970 144 D CA 0.594 54.634 54.000 0.065 0.000 0.889 144 D CB -0.094 40.739 40.800 0.054 0.000 0.912 144 D HN 0.353 nan 8.370 nan 0.000 0.524 145 F N 2.276 122.206 119.950 -0.034 0.000 2.399 145 F HA 0.239 4.766 4.527 0.000 0.000 0.282 145 F C 0.506 176.283 175.800 -0.037 0.000 1.027 145 F CA 0.418 58.399 58.000 -0.032 0.000 1.333 145 F CB 0.273 39.255 39.000 -0.030 0.000 1.132 145 F HN -0.114 nan 8.300 nan 0.000 0.590 146 K N -0.062 120.177 120.400 -0.269 0.000 2.571 146 K HA 0.276 4.595 4.320 -0.001 0.000 0.289 146 K C -1.412 175.047 176.600 -0.235 0.000 1.028 146 K CA -0.933 55.096 56.287 -0.429 0.000 0.895 146 K CB 1.563 33.592 32.500 -0.786 0.000 1.534 146 K HN 0.104 nan 8.250 nan 0.000 0.421 147 Q N 1.566 121.232 119.800 -0.223 0.000 2.278 147 Q HA 0.419 4.759 4.340 -0.001 0.000 0.257 147 Q C -1.379 174.521 176.000 -0.166 0.000 0.928 147 Q CA -0.939 54.762 55.803 -0.171 0.000 0.932 147 Q CB 0.804 29.452 28.738 -0.150 0.000 1.221 147 Q HN 0.513 nan 8.270 nan 0.000 0.434 148 L N 2.779 123.918 121.223 -0.139 0.000 2.408 148 L HA 0.783 5.123 4.340 -0.001 0.000 0.268 148 L C -2.766 174.042 176.870 -0.104 0.000 0.986 148 L CA -2.420 52.341 54.840 -0.132 0.000 0.820 148 L CB 1.561 43.534 42.059 -0.144 0.000 1.303 148 L HN 0.408 nan 8.230 nan 0.000 0.411 149 P HA 0.268 nan 4.420 nan 0.000 0.286 149 P C -0.468 176.797 177.300 -0.058 0.000 1.269 149 P CA -0.056 63.020 63.100 -0.040 0.000 0.787 149 P CB 0.877 32.554 31.700 -0.039 0.000 0.920 150 H N 2.498 121.588 119.070 0.034 0.000 2.547 150 H HA 0.331 4.887 4.556 -0.001 0.000 0.272 150 H C 0.710 176.096 175.328 0.096 0.000 0.971 150 H CA 0.466 56.568 56.048 0.091 0.000 1.245 150 H CB 1.048 30.920 29.762 0.183 0.000 1.440 150 H HN 0.358 nan 8.280 nan 0.000 0.540 151 I N 0.478 121.157 120.570 0.182 0.000 2.787 151 I HA 0.153 4.323 4.170 -0.001 0.000 0.294 151 I C -1.318 174.871 176.117 0.120 0.000 1.365 151 I CA -0.307 61.095 61.300 0.170 0.000 1.029 151 I CB 2.510 40.654 38.000 0.240 0.000 1.313 151 I HN -0.178 nan 8.210 nan 0.000 0.431 152 T N 7.403 122.041 114.554 0.141 0.000 2.879 152 T HA 0.645 4.995 4.350 -0.001 0.000 0.290 152 T C -0.963 173.867 174.700 0.217 0.000 0.993 152 T CA -0.440 61.739 62.100 0.132 0.000 0.975 152 T CB 1.478 70.391 68.868 0.076 0.000 0.981 152 T HN 0.333 nan 8.240 nan 0.000 0.439 153 L N 2.118 123.532 121.223 0.318 0.000 2.436 153 L HA 0.764 5.103 4.340 -0.001 0.000 0.268 153 L C -0.060 177.043 176.870 0.389 0.000 0.974 153 L CA -1.283 53.773 54.840 0.359 0.000 0.826 153 L CB 1.922 44.283 42.059 0.503 0.000 1.291 153 L HN 0.733 nan 8.230 nan 0.000 0.406 154 A N 2.878 125.827 122.820 0.216 0.000 2.320 154 A HA 0.717 5.036 4.320 -0.001 0.000 0.287 154 A C -1.027 176.647 177.584 0.150 0.000 1.181 154 A CA 0.017 52.176 52.037 0.203 0.000 0.831 154 A CB -0.033 19.030 19.000 0.104 0.000 1.102 154 A HN 0.447 nan 8.150 nan 0.000 0.513 155 F N 1.915 121.907 119.950 0.070 0.000 2.507 155 F HA 0.581 5.108 4.527 -0.000 0.000 0.327 155 F C 0.804 176.634 175.800 0.050 0.000 1.068 155 F CA -0.492 57.538 58.000 0.050 0.000 0.965 155 F CB 1.590 40.608 39.000 0.029 0.000 1.192 155 F HN 0.459 nan 8.300 nan 0.000 0.476 156 R N 2.148 122.762 120.500 0.189 0.000 2.598 156 R HA 0.434 4.774 4.340 -0.001 0.000 0.279 156 R C -2.710 173.680 176.300 0.150 0.000 0.984 156 R CA -2.418 53.759 56.100 0.129 0.000 0.999 156 R CB 0.442 30.774 30.300 0.053 0.000 1.114 156 R HN 0.265 nan 8.270 nan 0.000 0.493 157 P HA 0.165 nan 4.420 nan 0.000 0.271 157 P C 0.307 177.592 177.300 -0.026 0.000 1.216 157 P CA 0.489 63.604 63.100 0.025 0.000 0.776 157 P CB 0.712 32.424 31.700 0.021 0.000 0.881 158 G N 2.523 111.258 108.800 -0.109 0.000 2.526 158 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.250 158 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.250 158 G C -0.890 174.006 174.900 -0.006 0.000 1.289 158 G CA -0.337 44.728 45.100 -0.057 0.000 0.947 158 G HN 0.872 nan 8.290 nan 0.000 0.517 159 N N 0.000 118.667 118.700 -0.056 0.000 1.763 159 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 159 N CA 0.000 52.920 53.050 -0.217 0.000 0.885 159 N CB 0.000 38.344 38.487 -0.238 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667