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 1nwa_1_A DATA FIRST_RESID -1 DATA SEQUENCE RHMTSNQKAI LAGGCFWGLQ DLIRNQPGVV STRVGYSGGN IPNATYRNHG DATA SEQUENCE THAEAVEIIF DPTVTDYRTL LEFFFQIHDP TTKDRQGNDR GTSYRSAIFY DATA SEQUENCE FDEQQKRIAL DTIADVEASG LWPGKVVTEV SPAGDFWEAE PEHQDYLQRY DATA SEQUENCE PNGYTCHFVR PGWRLPRR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.359 176.300 0.098 0.000 0.893 -1 R CA 0.000 56.111 56.100 0.019 0.000 0.921 -1 R CB 0.000 30.334 30.300 0.056 0.000 0.687 0 H N -1.959 117.081 119.070 -0.049 0.000 2.977 0 H HA 0.376 4.954 4.556 0.038 0.000 0.350 0 H C 0.651 175.952 175.328 -0.046 0.000 1.238 0 H CA -0.477 55.546 56.048 -0.041 0.000 1.124 0 H CB 0.846 30.586 29.762 -0.037 0.000 1.866 0 H HN -0.043 nan 8.280 nan 0.000 0.550 1 M N 0.372 119.988 119.600 0.027 0.000 2.149 1 M HA -0.115 4.390 4.480 0.042 0.000 0.261 1 M C 0.727 176.961 176.300 -0.109 0.000 1.064 1 M CA 2.395 57.675 55.300 -0.034 0.000 1.102 1 M CB -0.018 32.595 32.600 0.023 0.000 1.369 1 M HN 0.890 nan 8.290 nan 0.000 0.408 2 T N -2.007 112.491 114.554 -0.093 0.000 3.223 2 T HA 0.269 4.644 4.350 0.042 0.000 0.259 2 T C 0.373 174.868 174.700 -0.342 0.000 1.015 2 T CA -0.420 61.611 62.100 -0.115 0.000 0.908 2 T CB -0.342 68.560 68.868 0.057 0.000 1.054 2 T HN 0.167 nan 8.240 nan 0.000 0.567 3 S N 3.302 118.542 115.700 -0.767 0.000 2.558 3 S HA 0.078 4.573 4.470 0.042 0.000 0.291 3 S C 0.648 175.025 174.600 -0.370 0.000 1.306 3 S CA -0.370 57.428 58.200 -0.670 0.000 1.056 3 S CB -0.022 62.833 63.200 -0.575 0.000 0.836 3 S HN 0.557 nan 8.310 nan 0.000 0.504 4 N N 2.907 121.436 118.700 -0.286 0.000 2.353 4 N HA 0.023 4.788 4.740 0.042 0.000 0.248 4 N C 0.165 175.406 175.510 -0.448 0.000 1.240 4 N CA 0.495 53.352 53.050 -0.322 0.000 0.862 4 N CB 0.218 38.568 38.487 -0.230 0.000 1.086 4 N HN 0.602 nan 8.380 nan 0.000 0.453 5 Q N 0.682 120.049 119.800 -0.722 0.000 2.240 5 Q HA 0.504 4.870 4.340 0.042 0.000 0.260 5 Q C -0.414 175.105 176.000 -0.801 0.000 1.018 5 Q CA -0.729 54.576 55.803 -0.830 0.000 0.898 5 Q CB 2.135 30.257 28.738 -1.026 0.000 1.301 5 Q HN 0.393 nan 8.270 nan 0.000 0.469 6 K N -0.158 119.955 120.400 -0.479 0.000 2.422 6 K HA 0.790 5.135 4.320 0.042 0.000 0.251 6 K C -1.967 174.724 176.600 0.153 0.000 0.933 6 K CA -0.497 55.639 56.287 -0.253 0.000 0.798 6 K CB 1.870 33.991 32.500 -0.631 0.000 1.238 6 K HN 0.662 nan 8.250 nan 0.000 0.428 7 A N 3.823 126.870 122.820 0.378 0.000 2.475 7 A HA 0.708 5.053 4.320 0.042 0.000 0.301 7 A C -1.326 176.476 177.584 0.363 0.000 1.059 7 A CA -0.822 51.531 52.037 0.527 0.000 0.710 7 A CB 0.920 20.210 19.000 0.482 0.000 1.288 7 A HN 0.664 nan 8.150 nan 0.000 0.408 8 I N 2.009 122.768 120.570 0.316 0.000 2.410 8 I HA 0.416 4.611 4.170 0.042 0.000 0.286 8 I C -1.029 175.142 176.117 0.090 0.000 1.009 8 I CA -0.202 61.217 61.300 0.198 0.000 1.111 8 I CB 1.492 39.647 38.000 0.258 0.000 1.262 8 I HN 0.466 nan 8.210 nan 0.000 0.443 9 L N 5.737 126.940 121.223 -0.035 0.000 2.362 9 L HA 0.879 5.244 4.340 0.042 0.000 0.271 9 L C -0.316 176.502 176.870 -0.087 0.000 1.002 9 L CA -0.755 53.881 54.840 -0.341 0.000 0.818 9 L CB 2.155 43.759 42.059 -0.758 0.000 1.298 9 L HN 0.636 nan 8.230 nan 0.000 0.420 10 A N 1.035 123.812 122.820 -0.072 0.000 2.343 10 A HA 0.792 5.138 4.320 0.042 0.000 0.308 10 A C 0.192 177.855 177.584 0.133 0.000 1.092 10 A CA -0.175 51.925 52.037 0.105 0.000 0.751 10 A CB 1.508 20.605 19.000 0.160 0.000 1.203 10 A HN 0.868 nan 8.150 nan 0.000 0.452 11 G N 0.896 109.749 108.800 0.088 0.000 5.432 11 G HA2 0.622 4.608 3.960 0.042 0.000 0.221 11 G HA3 0.622 4.608 3.960 0.042 0.000 0.221 11 G C 0.469 175.521 174.900 0.253 0.000 0.809 11 G CA 0.839 45.876 45.100 -0.106 0.000 0.700 11 G HN 2.299 nan 8.290 nan 0.000 0.367 12 G N -0.763 108.215 108.800 0.297 0.000 2.384 12 G HA2 0.154 4.139 3.960 0.042 0.000 0.204 12 G HA3 0.154 4.139 3.960 0.042 0.000 0.204 12 G C 0.403 175.542 174.900 0.398 0.000 1.237 12 G CA -0.010 45.321 45.100 0.385 0.000 1.060 12 G HN 1.461 nan 8.290 nan 0.000 0.514 13 C N 1.858 121.373 119.300 0.359 0.000 2.271 13 C HA 0.308 4.794 4.460 0.042 0.000 0.397 13 C C 2.375 177.558 174.990 0.321 0.000 1.533 13 C CA 0.747 59.891 59.018 0.210 0.000 1.433 13 C CB -1.981 25.875 27.740 0.193 0.000 2.511 13 C HN 1.338 nan 8.230 nan 0.000 0.610 14 F N 5.527 125.514 119.950 0.060 0.000 2.502 14 F HA 0.149 4.702 4.527 0.044 0.000 0.298 14 F C 1.417 177.367 175.800 0.250 0.000 1.111 14 F CA -0.324 57.740 58.000 0.108 0.000 1.445 14 F CB -1.602 37.426 39.000 0.047 0.000 1.081 14 F HN 0.669 nan 8.300 nan 0.000 0.558 15 W N 1.897 123.555 121.300 0.597 0.000 2.335 15 W HA 0.058 4.741 4.660 0.038 0.000 0.311 15 W C 2.651 179.366 176.519 0.326 0.000 1.213 15 W CA 1.331 58.918 57.345 0.404 0.000 1.274 15 W CB -1.630 28.065 29.460 0.392 0.000 1.148 15 W HN 0.200 nan 8.180 nan 0.000 0.498 16 G N 0.012 109.169 108.800 0.594 0.000 2.394 16 G HA2 -0.162 3.823 3.960 0.042 0.000 0.215 16 G HA3 -0.162 3.823 3.960 0.042 0.000 0.215 16 G C 1.576 176.550 174.900 0.123 0.000 1.165 16 G CA 0.652 46.027 45.100 0.459 0.000 0.784 16 G HN 0.132 nan 8.290 nan 0.000 0.535 17 L N 0.316 121.470 121.223 -0.114 0.000 2.046 17 L HA -0.053 4.313 4.340 0.042 0.000 0.208 17 L C 2.948 179.852 176.870 0.057 0.000 1.077 17 L CA 2.301 57.022 54.840 -0.199 0.000 0.747 17 L CB -0.446 41.515 42.059 -0.162 0.000 0.896 17 L HN 0.392 nan 8.230 nan 0.000 0.432 18 Q N -0.957 118.932 119.800 0.148 0.000 2.084 18 Q HA -0.275 4.090 4.340 0.042 0.000 0.202 18 Q C 1.869 177.959 176.000 0.150 0.000 0.978 18 Q CA 2.122 58.013 55.803 0.146 0.000 0.844 18 Q CB -0.150 28.680 28.738 0.153 0.000 0.898 18 Q HN 0.540 nan 8.270 nan 0.000 0.426 19 D N -0.316 120.194 120.400 0.184 0.000 2.178 19 D HA -0.129 4.536 4.640 0.042 0.000 0.201 19 D C 1.802 178.200 176.300 0.163 0.000 0.980 19 D CA 1.015 55.115 54.000 0.168 0.000 0.842 19 D CB 0.032 40.951 40.800 0.197 0.000 0.948 19 D HN 0.314 nan 8.370 nan 0.000 0.472 20 L N -0.296 121.043 121.223 0.193 0.000 2.127 20 L HA 0.035 4.401 4.340 0.042 0.000 0.203 20 L C 2.367 179.438 176.870 0.335 0.000 1.080 20 L CA 0.455 55.460 54.840 0.275 0.000 0.768 20 L CB -0.221 42.010 42.059 0.285 0.000 0.924 20 L HN 0.087 nan 8.230 nan 0.000 0.444 21 I N 0.418 121.162 120.570 0.290 0.000 2.394 21 I HA -0.237 3.959 4.170 0.042 0.000 0.251 21 I C 2.768 178.939 176.117 0.090 0.000 1.136 21 I CA 0.927 62.370 61.300 0.238 0.000 1.425 21 I CB -0.326 37.788 38.000 0.190 0.000 1.079 21 I HN 0.344 nan 8.210 nan 0.000 0.425 22 R N 1.935 122.487 120.500 0.086 0.000 2.193 22 R HA -0.174 4.191 4.340 0.042 0.000 0.229 22 R C 1.223 177.534 176.300 0.018 0.000 1.110 22 R CA 2.023 58.152 56.100 0.048 0.000 0.988 22 R CB -1.003 29.328 30.300 0.053 0.000 0.871 22 R HN 0.547 nan 8.270 nan 0.000 0.458 23 N N -0.194 118.512 118.700 0.010 0.000 2.280 23 N HA -0.006 4.759 4.740 0.042 0.000 0.192 23 N C -0.137 175.320 175.510 -0.087 0.000 1.109 23 N CA -0.342 52.696 53.050 -0.021 0.000 0.855 23 N CB 0.318 38.807 38.487 0.003 0.000 0.974 23 N HN 0.061 nan 8.380 nan 0.000 0.482 24 Q N 1.288 121.000 119.800 -0.147 0.000 2.352 24 Q HA 0.229 4.595 4.340 0.042 0.000 0.260 24 Q C -2.225 173.692 176.000 -0.138 0.000 0.976 24 Q CA -1.534 54.115 55.803 -0.257 0.000 0.881 24 Q CB 0.556 29.079 28.738 -0.358 0.000 1.235 24 Q HN 0.215 nan 8.270 nan 0.000 0.419 25 P HA -0.011 nan 4.420 nan 0.000 0.265 25 P C 0.514 177.792 177.300 -0.035 0.000 1.193 25 P CA 0.929 63.989 63.100 -0.065 0.000 0.765 25 P CB 0.371 32.035 31.700 -0.060 0.000 0.823 26 G N 1.268 110.071 108.800 0.005 0.000 2.205 26 G HA2 -0.228 3.758 3.960 0.042 0.000 0.261 26 G HA3 -0.228 3.758 3.960 0.042 0.000 0.261 26 G C 0.096 175.052 174.900 0.093 0.000 0.980 26 G CA -0.121 45.012 45.100 0.056 0.000 0.632 26 G HN 0.540 nan 8.290 nan 0.000 0.533 27 V N 1.585 121.529 119.914 0.050 0.000 2.427 27 V HA 0.310 4.456 4.120 0.042 0.000 0.268 27 V C 1.721 177.846 176.094 0.052 0.000 1.046 27 V CA 0.310 62.654 62.300 0.073 0.000 0.970 27 V CB 1.407 33.247 31.823 0.029 0.000 1.001 27 V HN 0.151 nan 8.190 nan 0.000 0.476 28 V N 3.692 123.643 119.914 0.061 0.000 2.500 28 V HA 0.080 4.225 4.120 0.042 0.000 0.243 28 V C 0.929 177.030 176.094 0.012 0.000 1.039 28 V CA 1.403 63.718 62.300 0.024 0.000 1.053 28 V CB 0.592 32.419 31.823 0.007 0.000 0.695 28 V HN 0.808 nan 8.190 nan 0.000 0.463 29 S N -1.131 114.577 115.700 0.014 0.000 2.547 29 S HA 0.614 5.110 4.470 0.042 0.000 0.270 29 S C -0.705 173.899 174.600 0.006 0.000 1.150 29 S CA 0.049 58.249 58.200 0.002 0.000 0.850 29 S CB 2.104 65.293 63.200 -0.018 0.000 1.118 29 S HN 0.560 nan 8.310 nan 0.000 0.461 30 T N 0.388 114.945 114.554 0.005 0.000 2.883 30 T HA 0.873 5.249 4.350 0.042 0.000 0.301 30 T C -1.044 173.658 174.700 0.003 0.000 1.158 30 T CA -1.019 61.084 62.100 0.005 0.000 1.007 30 T CB 1.609 70.496 68.868 0.032 0.000 1.186 30 T HN 0.982 nan 8.240 nan 0.000 0.499 31 R N -0.273 120.230 120.500 0.004 0.000 2.680 31 R HA 0.776 5.141 4.340 0.042 0.000 0.269 31 R C -1.092 175.278 176.300 0.116 0.000 1.026 31 R CA -1.155 54.972 56.100 0.044 0.000 0.889 31 R CB 1.479 31.816 30.300 0.062 0.000 1.241 31 R HN 0.762 nan 8.270 nan 0.000 0.463 32 V N -1.068 118.866 119.914 0.034 0.000 2.834 32 V HA 1.015 5.161 4.120 0.042 0.000 0.313 32 V C 0.138 176.130 176.094 -0.171 0.000 1.060 32 V CA 0.289 62.534 62.300 -0.091 0.000 0.989 32 V CB 1.211 32.654 31.823 -0.633 0.000 1.041 32 V HN 1.175 nan 8.190 nan 0.000 0.459 33 G N 1.169 109.759 108.800 -0.350 0.000 2.427 33 G HA2 0.515 4.500 3.960 0.042 0.000 0.306 33 G HA3 0.515 4.500 3.960 0.042 0.000 0.306 33 G C -2.313 172.031 174.900 -0.927 0.000 1.280 33 G CA -0.732 43.818 45.100 -0.917 0.000 0.837 33 G HN 0.866 nan 8.290 nan 0.000 0.482 34 Y N -0.149 119.870 120.300 -0.469 0.000 2.350 34 Y HA 0.827 5.405 4.550 0.046 0.000 0.338 34 Y C 0.481 176.157 175.900 -0.374 0.000 0.961 34 Y CA -0.854 57.056 58.100 -0.318 0.000 1.100 34 Y CB 2.412 40.685 38.460 -0.312 0.000 1.179 34 Y HN 0.616 nan 8.280 nan 0.000 0.454 35 S N 0.613 116.329 115.700 0.028 0.000 2.547 35 S HA 0.598 5.094 4.470 0.042 0.000 0.270 35 S C 0.313 174.916 174.600 0.004 0.000 1.150 35 S CA -0.018 58.197 58.200 0.025 0.000 0.850 35 S CB 1.360 64.503 63.200 -0.095 0.000 1.118 35 S HN 1.433 nan 8.310 nan 0.000 0.461 36 G N 1.163 109.807 108.800 -0.259 0.000 2.175 36 G HA2 -0.102 3.884 3.960 0.042 0.000 0.244 36 G HA3 -0.102 3.884 3.960 0.042 0.000 0.244 36 G C 0.628 175.436 174.900 -0.152 0.000 0.982 36 G CA 0.416 45.268 45.100 -0.413 0.000 0.641 36 G HN 1.255 nan 8.290 nan 0.000 0.527 37 G N 0.053 108.647 108.800 -0.344 0.000 2.857 37 G HA2 0.574 4.559 3.960 0.042 0.000 0.217 37 G HA3 0.574 4.559 3.960 0.042 0.000 0.217 37 G C 0.828 175.342 174.900 -0.644 0.000 1.357 37 G CA 0.687 45.341 45.100 -0.743 0.000 1.033 37 G HN 0.552 nan 8.290 nan 0.000 0.571 38 N N -0.801 117.564 118.700 -0.559 0.000 2.414 38 N HA 0.033 4.799 4.740 0.042 0.000 0.189 38 N C 1.345 176.828 175.510 -0.045 0.000 1.039 38 N CA 0.682 53.610 53.050 -0.204 0.000 0.889 38 N CB -0.738 37.663 38.487 -0.144 0.000 1.085 38 N HN 0.627 nan 8.380 nan 0.000 0.442 39 I N -0.544 120.015 120.570 -0.018 0.000 2.581 39 I HA 0.458 4.653 4.170 0.042 0.000 0.288 39 I C -2.372 173.739 176.117 -0.010 0.000 1.047 39 I CA -2.124 59.178 61.300 0.002 0.000 1.374 39 I CB 0.942 38.901 38.000 -0.069 0.000 1.423 39 I HN -0.039 nan 8.210 nan 0.000 0.549 40 P HA 0.133 nan 4.420 nan 0.000 0.276 40 P C -0.866 175.777 177.300 -1.095 0.000 1.252 40 P CA -0.151 62.589 63.100 -0.601 0.000 0.802 40 P CB 0.443 32.007 31.700 -0.227 0.000 1.035 41 N N -2.587 114.892 118.700 -2.034 0.000 2.727 41 N HA -0.170 4.595 4.740 0.042 0.000 0.249 41 N C 0.069 175.158 175.510 -0.702 0.000 1.048 41 N CA 1.057 53.459 53.050 -1.079 0.000 0.714 41 N CB -2.036 36.163 38.487 -0.480 0.000 0.959 41 N HN 0.674 nan 8.380 nan 0.000 0.544 42 A N 0.168 122.447 122.820 -0.902 0.000 2.445 42 A HA 0.558 4.904 4.320 0.042 0.000 0.242 42 A C 1.107 178.536 177.584 -0.259 0.000 1.075 42 A CA 0.787 52.535 52.037 -0.482 0.000 0.777 42 A CB 0.495 19.191 19.000 -0.508 0.000 1.013 42 A HN 0.496 nan 8.150 nan 0.000 0.493 43 T N -1.511 112.824 114.554 -0.364 0.000 2.864 43 T HA 0.424 4.800 4.350 0.042 0.000 0.289 43 T C 0.646 175.075 174.700 -0.452 0.000 1.082 43 T CA -0.238 61.727 62.100 -0.224 0.000 1.009 43 T CB 0.419 69.277 68.868 -0.018 0.000 1.234 43 T HN 0.491 nan 8.240 nan 0.000 0.526 44 Y N 0.861 121.068 120.300 -0.156 0.000 2.128 44 Y HA -0.049 4.526 4.550 0.042 0.000 0.284 44 Y C 2.891 178.814 175.900 0.039 0.000 1.154 44 Y CA 1.955 60.048 58.100 -0.012 0.000 1.149 44 Y CB -0.099 38.481 38.460 0.201 0.000 0.976 44 Y HN 0.678 nan 8.280 nan 0.000 0.505 45 R N 0.130 120.678 120.500 0.079 0.000 2.148 45 R HA -0.090 4.275 4.340 0.042 0.000 0.223 45 R C -0.193 175.997 176.300 -0.184 0.000 1.088 45 R CA 1.219 57.293 56.100 -0.044 0.000 0.985 45 R CB -0.118 30.203 30.300 0.036 0.000 0.880 45 R HN 0.285 nan 8.270 nan 0.000 0.451 46 N N 0.188 118.766 118.700 -0.203 0.000 2.707 46 N HA 0.010 4.776 4.740 0.042 0.000 0.249 46 N C -0.935 174.415 175.510 -0.266 0.000 1.299 46 N CA -0.507 52.395 53.050 -0.247 0.000 0.769 46 N CB 0.607 38.996 38.487 -0.163 0.000 1.236 46 N HN 0.252 nan 8.380 nan 0.000 0.524 47 H N 1.520 120.403 119.070 -0.312 0.000 2.885 47 H HA 0.338 4.921 4.556 0.044 0.000 0.254 47 H C 0.917 176.208 175.328 -0.061 0.000 1.185 47 H CA -0.094 55.801 56.048 -0.255 0.000 1.029 47 H CB -0.076 29.371 29.762 -0.525 0.000 1.743 47 H HN 0.486 nan 8.280 nan 0.000 0.632 48 G N 2.189 110.854 108.800 -0.224 0.000 2.672 48 G HA2 -0.492 3.493 3.960 0.042 0.000 0.324 48 G HA3 -0.492 3.493 3.960 0.042 0.000 0.324 48 G C 1.215 176.040 174.900 -0.125 0.000 1.286 48 G CA 2.128 47.131 45.100 -0.162 0.000 1.004 48 G HN 0.667 nan 8.290 nan 0.000 0.548 49 T N -1.909 112.571 114.554 -0.124 0.000 3.144 49 T HA 0.282 4.658 4.350 0.042 0.000 0.249 49 T C 0.876 175.546 174.700 -0.050 0.000 1.089 49 T CA 0.759 62.802 62.100 -0.095 0.000 0.989 49 T CB -0.258 68.541 68.868 -0.114 0.000 0.992 49 T HN 0.673 nan 8.240 nan 0.000 0.540 50 H N 1.758 120.877 119.070 0.081 0.000 2.871 50 H HA 0.500 5.082 4.556 0.042 0.000 0.355 50 H C 0.588 175.986 175.328 0.117 0.000 1.092 50 H CA 0.183 56.300 56.048 0.116 0.000 1.420 50 H CB 0.720 30.581 29.762 0.164 0.000 1.400 50 H HN 0.467 nan 8.280 nan 0.000 0.604 51 A N 3.250 126.222 122.820 0.254 0.000 2.316 51 A HA 0.168 4.513 4.320 0.042 0.000 0.284 51 A C 0.301 177.938 177.584 0.089 0.000 1.115 51 A CA -0.644 51.488 52.037 0.160 0.000 0.812 51 A CB 0.299 19.465 19.000 0.276 0.000 1.064 51 A HN 0.762 nan 8.150 nan 0.000 0.489 52 E N 0.224 120.372 120.200 -0.086 0.000 2.366 52 E HA 0.399 4.774 4.350 0.042 0.000 0.266 52 E C 0.072 176.749 176.600 0.129 0.000 1.015 52 E CA 0.355 56.666 56.400 -0.148 0.000 0.906 52 E CB 0.754 30.108 29.700 -0.577 0.000 0.979 52 E HN 0.744 nan 8.360 nan 0.000 0.443 53 A N 2.735 125.715 122.820 0.267 0.000 2.566 53 A HA 0.626 4.972 4.320 0.042 0.000 0.292 53 A C -1.219 176.599 177.584 0.391 0.000 1.112 53 A CA -0.680 51.555 52.037 0.329 0.000 0.707 53 A CB 1.674 20.915 19.000 0.401 0.000 1.302 53 A HN 0.332 nan 8.150 nan 0.000 0.409 54 V N 1.166 121.266 119.914 0.311 0.000 2.487 54 V HA 0.436 4.581 4.120 0.042 0.000 0.298 54 V C -0.056 176.104 176.094 0.109 0.000 1.028 54 V CA -0.522 61.910 62.300 0.220 0.000 0.860 54 V CB 1.490 33.390 31.823 0.128 0.000 0.991 54 V HN 0.928 nan 8.190 nan 0.000 0.427 55 E N 4.495 124.635 120.200 -0.100 0.000 2.227 55 E HA 0.578 4.954 4.350 0.042 0.000 0.282 55 E C -1.358 175.171 176.600 -0.119 0.000 1.015 55 E CA -0.489 55.726 56.400 -0.309 0.000 0.823 55 E CB 1.170 30.330 29.700 -0.901 0.000 1.081 55 E HN 0.633 nan 8.360 nan 0.000 0.396 56 I N 5.488 126.049 120.570 -0.016 0.000 2.418 56 I HA 0.282 4.478 4.170 0.042 0.000 0.287 56 I C -0.575 175.614 176.117 0.119 0.000 1.008 56 I CA -0.852 60.488 61.300 0.067 0.000 1.104 56 I CB 1.451 39.517 38.000 0.109 0.000 1.264 56 I HN 0.406 nan 8.210 nan 0.000 0.438 57 I N 7.092 127.704 120.570 0.070 0.000 2.336 57 I HA 0.445 4.640 4.170 0.042 0.000 0.292 57 I C -0.374 175.824 176.117 0.134 0.000 0.991 57 I CA -0.604 60.706 61.300 0.016 0.000 1.227 57 I CB 0.783 38.741 38.000 -0.070 0.000 1.366 57 I HN 0.423 nan 8.210 nan 0.000 0.466 58 F N 3.081 123.005 119.950 -0.043 0.000 2.613 58 F HA 0.601 5.114 4.527 -0.022 0.000 0.314 58 F C -0.595 175.190 175.800 -0.026 0.000 1.075 58 F CA -1.124 56.862 58.000 -0.023 0.000 0.945 58 F CB 1.312 40.314 39.000 0.002 0.000 1.310 58 F HN 0.297 nan 8.300 nan 0.000 0.467 59 D N 3.667 124.150 120.400 0.138 0.000 2.359 59 D HA 0.297 4.962 4.640 0.042 0.000 0.230 59 D C -1.873 174.509 176.300 0.136 0.000 1.118 59 D CA -2.568 51.459 54.000 0.045 0.000 0.844 59 D CB 1.839 42.670 40.800 0.052 0.000 1.059 59 D HN 0.378 nan 8.370 nan 0.000 0.493 60 P HA -0.033 nan 4.420 nan 0.000 0.242 60 P C 0.858 178.219 177.300 0.102 0.000 1.197 60 P CA 0.548 63.731 63.100 0.138 0.000 0.765 60 P CB 0.038 31.754 31.700 0.028 0.000 0.936 61 T N -4.775 109.823 114.554 0.073 0.000 3.040 61 T HA 0.156 4.531 4.350 0.042 0.000 0.250 61 T C 1.407 176.143 174.700 0.060 0.000 1.058 61 T CA 0.138 62.274 62.100 0.060 0.000 0.988 61 T CB -0.451 68.445 68.868 0.046 0.000 0.993 61 T HN -0.129 nan 8.240 nan 0.000 0.519 62 V N 0.008 119.967 119.914 0.075 0.000 3.013 62 V HA 0.309 4.455 4.120 0.042 0.000 0.238 62 V C 1.372 177.502 176.094 0.061 0.000 1.161 62 V CA 0.756 63.091 62.300 0.059 0.000 1.170 62 V CB 0.738 32.592 31.823 0.052 0.000 0.917 62 V HN 0.575 nan 8.190 nan 0.000 0.478 63 T N -0.394 114.220 114.554 0.101 0.000 2.693 63 T HA 0.586 4.962 4.350 0.042 0.000 0.278 63 T C -2.018 172.764 174.700 0.136 0.000 0.994 63 T CA -0.141 62.001 62.100 0.070 0.000 1.033 63 T CB 1.876 70.743 68.868 -0.001 0.000 1.342 63 T HN 0.566 nan 8.240 nan 0.000 0.538 64 D N -1.092 119.345 120.400 0.060 0.000 2.596 64 D HA 0.275 4.940 4.640 0.042 0.000 0.262 64 D C 0.137 176.425 176.300 -0.021 0.000 1.210 64 D CA -0.709 53.385 54.000 0.156 0.000 0.873 64 D CB 0.198 41.092 40.800 0.156 0.000 1.408 64 D HN 0.386 nan 8.370 nan 0.000 0.441 65 Y N 0.509 120.804 120.300 -0.008 0.000 2.128 65 Y HA -0.147 4.422 4.550 0.033 0.000 0.284 65 Y C 2.405 178.263 175.900 -0.070 0.000 1.154 65 Y CA 2.202 60.239 58.100 -0.105 0.000 1.149 65 Y CB -0.079 38.459 38.460 0.129 0.000 0.976 65 Y HN 0.461 nan 8.280 nan 0.000 0.505 66 R N -0.087 120.445 120.500 0.053 0.000 2.083 66 R HA -0.142 4.223 4.340 0.042 0.000 0.237 66 R C 2.104 178.389 176.300 -0.026 0.000 1.137 66 R CA 2.488 58.588 56.100 0.000 0.000 0.951 66 R CB -1.175 29.168 30.300 0.071 0.000 0.851 66 R HN 0.325 nan 8.270 nan 0.000 0.434 67 T N 1.071 115.613 114.554 -0.020 0.000 2.746 67 T HA -0.072 4.303 4.350 0.042 0.000 0.267 67 T C 1.734 176.424 174.700 -0.017 0.000 1.039 67 T CA 1.526 63.626 62.100 -0.000 0.000 1.142 67 T CB -0.181 68.680 68.868 -0.013 0.000 0.866 67 T HN 0.147 nan 8.240 nan 0.000 0.444 68 L N 0.393 121.521 121.223 -0.157 0.000 2.046 68 L HA -0.031 4.335 4.340 0.042 0.000 0.208 68 L C 2.472 179.289 176.870 -0.088 0.000 1.077 68 L CA 1.077 55.816 54.840 -0.169 0.000 0.747 68 L CB -0.558 41.251 42.059 -0.418 0.000 0.896 68 L HN 0.268 nan 8.230 nan 0.000 0.432 69 L N -0.603 120.493 121.223 -0.211 0.000 2.093 69 L HA -0.201 4.164 4.340 0.042 0.000 0.208 69 L C 2.480 179.456 176.870 0.177 0.000 1.085 69 L CA 1.267 56.039 54.840 -0.112 0.000 0.755 69 L CB -0.520 41.433 42.059 -0.177 0.000 0.904 69 L HN 0.312 nan 8.230 nan 0.000 0.435 70 E N -0.297 120.027 120.200 0.207 0.000 2.077 70 E HA -0.256 4.120 4.350 0.042 0.000 0.193 70 E C 2.020 178.836 176.600 0.361 0.000 0.989 70 E CA 1.346 57.934 56.400 0.315 0.000 0.800 70 E CB -0.132 29.711 29.700 0.238 0.000 0.746 70 E HN 0.326 nan 8.360 nan 0.000 0.452 71 F N 0.700 120.740 119.950 0.151 0.000 2.146 71 F HA -0.186 4.385 4.527 0.074 0.000 0.298 71 F C 1.982 177.900 175.800 0.198 0.000 1.096 71 F CA 1.033 59.123 58.000 0.150 0.000 1.275 71 F CB -0.350 38.695 39.000 0.075 0.000 1.008 71 F HN -0.014 nan 8.300 nan 0.000 0.480 72 F N 0.309 120.228 119.950 -0.052 0.000 2.091 72 F HA -0.285 4.267 4.527 0.041 0.000 0.299 72 F C 1.917 177.700 175.800 -0.028 0.000 1.103 72 F CA 1.869 59.757 58.000 -0.186 0.000 1.228 72 F CB -1.207 37.578 39.000 -0.357 0.000 0.984 72 F HN -0.012 nan 8.300 nan 0.000 0.477 73 F N -0.069 119.920 119.950 0.065 0.000 2.604 73 F HA -0.098 4.456 4.527 0.045 0.000 0.298 73 F C 2.471 178.460 175.800 0.314 0.000 1.131 73 F CA 0.949 58.946 58.000 -0.005 0.000 1.457 73 F CB -0.425 38.526 39.000 -0.082 0.000 1.095 73 F HN 0.142 nan 8.300 nan 0.000 0.574 74 Q N 0.784 120.787 119.800 0.339 0.000 2.398 74 Q HA -0.009 4.356 4.340 0.042 0.000 0.204 74 Q C 1.866 177.855 176.000 -0.019 0.000 0.932 74 Q CA 0.755 56.707 55.803 0.249 0.000 0.916 74 Q CB 0.181 28.973 28.738 0.091 0.000 1.024 74 Q HN 0.696 nan 8.270 nan 0.000 0.504 75 I N -2.163 118.323 120.570 -0.140 0.000 4.139 75 I HA 0.254 4.449 4.170 0.042 0.000 0.335 75 I C 0.124 176.266 176.117 0.042 0.000 1.327 75 I CA -0.555 60.621 61.300 -0.206 0.000 1.112 75 I CB 0.400 38.172 38.000 -0.380 0.000 1.058 75 I HN -0.014 nan 8.210 nan 0.000 0.396 76 H N 0.155 119.215 119.070 -0.016 0.000 2.895 76 H HA 0.417 4.998 4.556 0.042 0.000 0.373 76 H C -1.718 173.719 175.328 0.181 0.000 1.174 76 H CA -0.914 55.186 56.048 0.086 0.000 1.144 76 H CB 1.755 31.547 29.762 0.050 0.000 1.793 76 H HN -0.020 nan 8.280 nan 0.000 0.551 77 D N 3.482 123.874 120.400 -0.013 0.000 2.336 77 D HA 0.114 4.780 4.640 0.042 0.000 0.249 77 D C -1.776 174.326 176.300 -0.330 0.000 1.213 77 D CA -1.966 52.008 54.000 -0.043 0.000 0.870 77 D CB 1.445 42.339 40.800 0.156 0.000 1.076 77 D HN 0.410 nan 8.370 nan 0.000 0.483 78 P HA 0.042 nan 4.420 nan 0.000 0.257 78 P C 0.677 177.895 177.300 -0.137 0.000 1.325 78 P CA 0.233 63.142 63.100 -0.319 0.000 0.850 78 P CB 0.006 31.551 31.700 -0.259 0.000 1.324 79 T N -4.050 110.435 114.554 -0.115 0.000 3.044 79 T HA 0.106 4.481 4.350 0.042 0.000 0.260 79 T C 0.574 175.264 174.700 -0.018 0.000 1.019 79 T CA -0.029 62.026 62.100 -0.075 0.000 0.921 79 T CB -0.736 68.082 68.868 -0.084 0.000 1.053 79 T HN 0.101 nan 8.240 nan 0.000 0.533 80 T N 0.480 115.041 114.554 0.012 0.000 2.771 80 T HA 0.524 4.899 4.350 0.042 0.000 0.281 80 T C -0.572 174.160 174.700 0.054 0.000 0.982 80 T CA -0.916 61.206 62.100 0.037 0.000 0.978 80 T CB 1.667 70.565 68.868 0.050 0.000 0.930 80 T HN 0.110 nan 8.240 nan 0.000 0.447 81 K N 2.848 123.275 120.400 0.046 0.000 2.312 81 K HA 0.153 4.499 4.320 0.042 0.000 0.287 81 K C -0.325 176.316 176.600 0.068 0.000 1.062 81 K CA -0.429 55.890 56.287 0.053 0.000 0.934 81 K CB 0.361 32.882 32.500 0.036 0.000 1.027 81 K HN 0.672 nan 8.250 nan 0.000 0.478 82 D N 1.939 122.391 120.400 0.088 0.000 2.723 82 D HA -0.210 4.455 4.640 0.042 0.000 0.236 82 D C -0.226 176.155 176.300 0.135 0.000 1.138 82 D CA 1.247 55.309 54.000 0.103 0.000 0.676 82 D CB -0.705 40.138 40.800 0.072 0.000 1.069 82 D HN 0.689 nan 8.370 nan 0.000 0.430 83 R N -0.408 120.178 120.500 0.142 0.000 2.634 83 R HA 0.438 4.803 4.340 0.042 0.000 0.263 83 R C -2.008 174.363 176.300 0.118 0.000 1.060 83 R CA -0.732 55.444 56.100 0.126 0.000 0.898 83 R CB 1.445 31.789 30.300 0.073 0.000 1.253 83 R HN -0.079 nan 8.270 nan 0.000 0.461 84 Q N 2.071 121.909 119.800 0.063 0.000 2.269 84 Q HA 0.475 4.840 4.340 0.042 0.000 0.263 84 Q C 0.166 176.149 176.000 -0.028 0.000 0.983 84 Q CA 0.731 56.563 55.803 0.047 0.000 0.777 84 Q CB 1.856 30.652 28.738 0.096 0.000 1.273 84 Q HN 1.025 nan 8.270 nan 0.000 0.440 85 G N 3.922 112.724 108.800 0.004 0.000 2.622 85 G HA2 -0.385 3.600 3.960 0.042 0.000 0.307 85 G HA3 -0.385 3.600 3.960 0.042 0.000 0.307 85 G C 0.436 175.335 174.900 -0.002 0.000 1.226 85 G CA 0.400 45.506 45.100 0.010 0.000 0.997 85 G HN 0.658 nan 8.290 nan 0.000 0.551 86 N N 2.363 121.062 118.700 -0.002 0.000 2.336 86 N HA 0.140 4.905 4.740 0.042 0.000 0.189 86 N C -0.310 175.131 175.510 -0.115 0.000 1.113 86 N CA 0.544 53.579 53.050 -0.025 0.000 0.858 86 N CB 0.180 38.674 38.487 0.012 0.000 0.970 86 N HN 0.486 nan 8.380 nan 0.000 0.471 87 D N 1.496 121.758 120.400 -0.229 0.000 2.339 87 D HA 0.152 4.817 4.640 0.042 0.000 0.241 87 D C 0.244 176.325 176.300 -0.365 0.000 1.183 87 D CA 0.157 53.809 54.000 -0.581 0.000 0.859 87 D CB 1.126 41.249 40.800 -1.129 0.000 1.067 87 D HN -0.031 nan 8.370 nan 0.000 0.484 88 R N 1.231 121.666 120.500 -0.108 0.000 2.445 88 R HA 0.713 5.078 4.340 0.042 0.000 0.308 88 R C 0.366 176.841 176.300 0.293 0.000 0.961 88 R CA -0.848 55.316 56.100 0.107 0.000 0.862 88 R CB 2.198 32.526 30.300 0.046 0.000 1.144 88 R HN 0.569 nan 8.270 nan 0.000 0.447 89 G N -0.039 108.924 108.800 0.271 0.000 2.339 89 G HA2 -0.152 3.833 3.960 0.042 0.000 0.381 89 G HA3 -0.152 3.833 3.960 0.042 0.000 0.381 89 G C 0.472 175.418 174.900 0.076 0.000 1.400 89 G CA -0.315 44.868 45.100 0.138 0.000 1.002 89 G HN 0.477 nan 8.290 nan 0.000 0.633 90 T N -1.654 112.897 114.554 -0.004 0.000 2.977 90 T HA -0.042 4.334 4.350 0.042 0.000 0.271 90 T C 2.340 177.004 174.700 -0.060 0.000 1.105 90 T CA 2.322 64.419 62.100 -0.005 0.000 1.116 90 T CB -0.203 68.661 68.868 -0.006 0.000 0.878 90 T HN 0.716 nan 8.240 nan 0.000 0.509 91 S N 0.948 116.508 115.700 -0.234 0.000 2.419 91 S HA -0.037 4.459 4.470 0.042 0.000 0.235 91 S C 0.682 174.984 174.600 -0.497 0.000 1.019 91 S CA 0.858 58.791 58.200 -0.446 0.000 0.982 91 S CB -0.412 62.276 63.200 -0.853 0.000 0.789 91 S HN 0.771 nan 8.310 nan 0.000 0.490 92 Y N 1.294 121.607 120.300 0.023 0.000 2.584 92 Y HA 0.295 4.869 4.550 0.041 0.000 0.254 92 Y C 0.823 176.768 175.900 0.075 0.000 1.177 92 Y CA -0.966 57.151 58.100 0.030 0.000 1.216 92 Y CB -0.231 38.239 38.460 0.016 0.000 1.172 92 Y HN 0.167 nan 8.280 nan 0.000 0.529 93 R N -0.247 120.349 120.500 0.160 0.000 2.679 93 R HA 0.384 4.749 4.340 0.042 0.000 0.269 93 R C 0.210 176.603 176.300 0.155 0.000 1.076 93 R CA -0.358 55.833 56.100 0.151 0.000 1.160 93 R CB 0.743 31.110 30.300 0.113 0.000 1.054 93 R HN 0.050 nan 8.270 nan 0.000 0.507 94 S N 0.346 116.146 115.700 0.167 0.000 2.489 94 S HA 0.547 5.042 4.470 0.042 0.000 0.277 94 S C -0.868 173.801 174.600 0.114 0.000 1.230 94 S CA -0.074 58.247 58.200 0.202 0.000 1.053 94 S CB 0.460 63.863 63.200 0.339 0.000 0.955 94 S HN 0.755 nan 8.310 nan 0.000 0.488 95 A N 4.944 127.786 122.820 0.037 0.000 2.574 95 A HA 0.711 5.057 4.320 0.042 0.000 0.297 95 A C -1.311 176.006 177.584 -0.445 0.000 1.062 95 A CA -0.694 51.170 52.037 -0.288 0.000 0.686 95 A CB 1.065 19.672 19.000 -0.656 0.000 1.285 95 A HN 0.780 nan 8.150 nan 0.000 0.403 96 I N 1.485 121.775 120.570 -0.466 0.000 2.382 96 I HA 0.376 4.571 4.170 0.042 0.000 0.286 96 I C -1.363 174.538 176.117 -0.360 0.000 1.002 96 I CA -0.135 60.938 61.300 -0.379 0.000 1.135 96 I CB 1.367 39.295 38.000 -0.120 0.000 1.288 96 I HN 0.569 nan 8.210 nan 0.000 0.448 97 F N 6.783 126.707 119.950 -0.044 0.000 2.332 97 F HA 0.337 4.888 4.527 0.040 0.000 0.368 97 F C 0.031 175.684 175.800 -0.247 0.000 1.110 97 F CA -0.999 56.896 58.000 -0.176 0.000 1.087 97 F CB 0.643 39.516 39.000 -0.212 0.000 1.235 97 F HN 0.366 nan 8.300 nan 0.000 0.470 98 Y N 0.093 120.371 120.300 -0.037 0.000 2.320 98 Y HA 0.460 5.034 4.550 0.040 0.000 0.324 98 Y C -0.193 175.570 175.900 -0.228 0.000 1.190 98 Y CA -1.569 56.488 58.100 -0.071 0.000 1.215 98 Y CB 0.419 38.888 38.460 0.015 0.000 1.221 98 Y HN 0.516 nan 8.280 nan 0.000 0.486 99 F N 0.951 120.989 119.950 0.147 0.000 2.746 99 F HA 0.146 4.700 4.527 0.045 0.000 0.297 99 F C -0.285 175.569 175.800 0.091 0.000 1.113 99 F CA 0.200 58.231 58.000 0.051 0.000 1.367 99 F CB 0.343 39.331 39.000 -0.018 0.000 1.111 99 F HN 0.720 nan 8.300 nan 0.000 0.590 100 D N -2.953 117.632 120.400 0.309 0.000 2.639 100 D HA 0.116 4.781 4.640 0.042 0.000 0.271 100 D C 0.354 176.717 176.300 0.105 0.000 1.254 100 D CA -0.601 53.509 54.000 0.183 0.000 0.810 100 D CB 0.578 41.427 40.800 0.082 0.000 1.351 100 D HN -0.223 nan 8.370 nan 0.000 0.427 101 E N -0.134 120.083 120.200 0.028 0.000 2.110 101 E HA -0.249 4.127 4.350 0.042 0.000 0.193 101 E C 1.673 178.211 176.600 -0.103 0.000 0.988 101 E CA 1.875 58.231 56.400 -0.073 0.000 0.804 101 E CB 0.036 29.715 29.700 -0.034 0.000 0.745 101 E HN 0.545 nan 8.360 nan 0.000 0.458 102 Q N -0.216 119.548 119.800 -0.059 0.000 2.050 102 Q HA -0.236 4.129 4.340 0.042 0.000 0.202 102 Q C 2.224 178.182 176.000 -0.070 0.000 0.980 102 Q CA 1.693 57.465 55.803 -0.053 0.000 0.840 102 Q CB -0.045 28.671 28.738 -0.036 0.000 0.898 102 Q HN 0.422 nan 8.270 nan 0.000 0.424 103 Q N 0.296 120.013 119.800 -0.138 0.000 2.096 103 Q HA -0.215 4.150 4.340 0.042 0.000 0.204 103 Q C 2.108 178.108 176.000 -0.000 0.000 0.982 103 Q CA 1.547 57.227 55.803 -0.205 0.000 0.850 103 Q CB -0.161 28.351 28.738 -0.376 0.000 0.901 103 Q HN 0.271 nan 8.270 nan 0.000 0.422 104 K N 1.027 121.270 120.400 -0.261 0.000 2.020 104 K HA -0.205 4.140 4.320 0.042 0.000 0.212 104 K C 2.066 178.553 176.600 -0.189 0.000 1.050 104 K CA 1.394 57.374 56.287 -0.513 0.000 0.929 104 K CB 0.016 31.870 32.500 -1.077 0.000 0.714 104 K HN 0.079 nan 8.250 nan 0.000 0.443 105 R N 0.244 120.665 120.500 -0.131 0.000 2.081 105 R HA -0.073 4.293 4.340 0.042 0.000 0.235 105 R C 2.453 178.762 176.300 0.014 0.000 1.131 105 R CA 1.674 57.741 56.100 -0.055 0.000 0.960 105 R CB -0.365 29.908 30.300 -0.044 0.000 0.856 105 R HN 0.292 nan 8.270 nan 0.000 0.436 106 I N 0.631 121.247 120.570 0.078 0.000 2.226 106 I HA -0.256 3.940 4.170 0.042 0.000 0.245 106 I C 2.627 178.832 176.117 0.146 0.000 1.100 106 I CA 1.157 62.544 61.300 0.147 0.000 1.374 106 I CB -0.405 37.763 38.000 0.281 0.000 1.057 106 I HN 0.194 nan 8.210 nan 0.000 0.413 107 A N 1.050 123.981 122.820 0.185 0.000 1.877 107 A HA -0.170 4.176 4.320 0.042 0.000 0.216 107 A C 2.287 179.925 177.584 0.091 0.000 1.186 107 A CA 1.504 53.637 52.037 0.159 0.000 0.620 107 A CB -0.859 18.252 19.000 0.186 0.000 0.822 107 A HN 0.376 nan 8.150 nan 0.000 0.443 108 L N -0.849 120.396 121.223 0.036 0.000 2.056 108 L HA -0.173 4.192 4.340 0.042 0.000 0.207 108 L C 2.388 179.243 176.870 -0.026 0.000 1.078 108 L CA 1.675 56.513 54.840 -0.005 0.000 0.749 108 L CB -0.589 41.455 42.059 -0.025 0.000 0.901 108 L HN 0.435 nan 8.230 nan 0.000 0.433 109 D N -0.486 119.908 120.400 -0.010 0.000 2.117 109 D HA -0.178 4.487 4.640 0.042 0.000 0.197 109 D C 2.011 178.285 176.300 -0.043 0.000 0.987 109 D CA 1.627 55.615 54.000 -0.020 0.000 0.829 109 D CB 0.180 40.981 40.800 0.002 0.000 0.961 109 D HN 0.126 nan 8.370 nan 0.000 0.460 110 T N -0.139 114.404 114.554 -0.018 0.000 2.746 110 T HA -0.087 4.289 4.350 0.042 0.000 0.267 110 T C 2.076 176.638 174.700 -0.230 0.000 1.039 110 T CA 0.946 63.014 62.100 -0.052 0.000 1.142 110 T CB -0.261 68.655 68.868 0.080 0.000 0.866 110 T HN 0.194 nan 8.240 nan 0.000 0.444 111 I N 1.376 121.808 120.570 -0.230 0.000 2.286 111 I HA -0.193 4.002 4.170 0.042 0.000 0.248 111 I C 2.869 178.784 176.117 -0.337 0.000 1.115 111 I CA 1.038 62.095 61.300 -0.405 0.000 1.392 111 I CB -0.436 37.422 38.000 -0.237 0.000 1.065 111 I HN 0.196 nan 8.210 nan 0.000 0.418 112 A N 0.433 123.132 122.820 -0.202 0.000 1.902 112 A HA -0.240 4.105 4.320 0.042 0.000 0.217 112 A C 1.960 179.440 177.584 -0.172 0.000 1.181 112 A CA 2.093 54.034 52.037 -0.160 0.000 0.623 112 A CB -0.548 18.393 19.000 -0.097 0.000 0.818 112 A HN 0.329 nan 8.150 nan 0.000 0.443 113 D N -0.391 119.906 120.400 -0.172 0.000 2.117 113 D HA -0.080 4.585 4.640 0.042 0.000 0.198 113 D C 2.094 178.259 176.300 -0.224 0.000 0.982 113 D CA 1.271 55.184 54.000 -0.145 0.000 0.828 113 D CB -0.432 40.310 40.800 -0.098 0.000 0.967 113 D HN 0.193 nan 8.370 nan 0.000 0.464 114 V N 1.637 121.283 119.914 -0.448 0.000 2.287 114 V HA -0.213 3.933 4.120 0.042 0.000 0.248 114 V C 2.400 178.201 176.094 -0.488 0.000 1.053 114 V CA 1.600 63.429 62.300 -0.785 0.000 1.027 114 V CB -0.339 30.606 31.823 -1.464 0.000 0.646 114 V HN 0.195 nan 8.190 nan 0.000 0.447 115 E N 0.219 120.179 120.200 -0.400 0.000 2.077 115 E HA -0.192 4.183 4.350 0.042 0.000 0.193 115 E C 2.311 178.832 176.600 -0.132 0.000 0.989 115 E CA 1.509 57.761 56.400 -0.247 0.000 0.800 115 E CB -0.367 29.203 29.700 -0.216 0.000 0.746 115 E HN 0.589 nan 8.360 nan 0.000 0.452 116 A N 1.563 124.315 122.820 -0.114 0.000 2.067 116 A HA -0.133 4.212 4.320 0.042 0.000 0.219 116 A C 2.360 179.934 177.584 -0.017 0.000 1.158 116 A CA 1.636 53.639 52.037 -0.057 0.000 0.661 116 A CB -0.430 18.539 19.000 -0.052 0.000 0.801 116 A HN 0.312 nan 8.150 nan 0.000 0.452 117 S N -1.193 114.510 115.700 0.005 0.000 2.423 117 S HA 0.216 4.712 4.470 0.042 0.000 0.231 117 S C 1.714 176.362 174.600 0.081 0.000 1.014 117 S CA 1.360 59.606 58.200 0.077 0.000 0.965 117 S CB -0.812 62.502 63.200 0.190 0.000 0.785 117 S HN 1.909 nan 8.310 nan 0.000 0.495 118 G N 1.043 109.883 108.800 0.068 0.000 2.166 118 G HA2 -0.259 3.727 3.960 0.042 0.000 0.260 118 G HA3 -0.259 3.727 3.960 0.042 0.000 0.260 118 G C 0.550 175.502 174.900 0.086 0.000 0.986 118 G CA 0.703 45.838 45.100 0.058 0.000 0.683 118 G HN 0.580 nan 8.290 nan 0.000 0.527 119 L N -1.412 119.905 121.223 0.157 0.000 2.446 119 L HA 0.253 4.619 4.340 0.042 0.000 0.219 119 L C 1.705 178.511 176.870 -0.107 0.000 1.116 119 L CA 0.014 54.880 54.840 0.043 0.000 0.844 119 L CB -0.051 41.985 42.059 -0.040 0.000 0.970 119 L HN 0.285 nan 8.230 nan 0.000 0.457 120 W N 0.917 122.020 121.300 -0.328 0.000 2.415 120 W HA 0.245 4.928 4.660 0.038 0.000 0.355 120 W C -1.322 175.021 176.519 -0.293 0.000 1.161 120 W CA -1.318 55.663 57.345 -0.607 0.000 1.315 120 W CB 0.654 29.641 29.460 -0.788 0.000 1.261 120 W HN -0.197 nan 8.180 nan 0.000 0.636 121 P HA 0.072 nan 4.420 nan 0.000 0.237 121 P C 0.336 177.639 177.300 0.005 0.000 1.178 121 P CA 0.830 63.949 63.100 0.031 0.000 0.766 121 P CB 0.633 32.384 31.700 0.086 0.000 0.876 122 G N -1.118 107.665 108.800 -0.028 0.000 2.341 122 G HA2 0.176 4.161 3.960 0.042 0.000 0.299 122 G HA3 0.176 4.161 3.960 0.042 0.000 0.299 122 G C -1.673 173.176 174.900 -0.084 0.000 1.274 122 G CA -0.837 44.238 45.100 -0.042 0.000 0.853 122 G HN 0.019 nan 8.290 nan 0.000 0.493 123 K N 0.205 120.558 120.400 -0.078 0.000 2.489 123 K HA 0.334 4.680 4.320 0.042 0.000 0.278 123 K C 0.188 176.706 176.600 -0.136 0.000 1.000 123 K CA -0.280 55.945 56.287 -0.103 0.000 1.012 123 K CB 0.489 32.948 32.500 -0.069 0.000 0.903 123 K HN 0.244 nan 8.250 nan 0.000 0.485 124 V N 6.121 125.916 119.914 -0.198 0.000 2.479 124 V HA -0.031 4.114 4.120 0.042 0.000 0.281 124 V C 1.007 177.037 176.094 -0.107 0.000 1.031 124 V CA -0.020 62.148 62.300 -0.220 0.000 1.038 124 V CB 0.936 32.541 31.823 -0.364 0.000 0.981 124 V HN 0.761 nan 8.190 nan 0.000 0.478 125 V N 1.648 121.532 119.914 -0.051 0.000 3.483 125 V HA 0.199 4.344 4.120 0.042 0.000 0.301 125 V C 0.846 176.965 176.094 0.041 0.000 1.389 125 V CA -0.163 62.135 62.300 -0.004 0.000 1.101 125 V CB -0.374 31.453 31.823 0.006 0.000 0.971 125 V HN 0.771 nan 8.190 nan 0.000 0.434 126 T N 2.892 117.493 114.554 0.078 0.000 2.866 126 T HA 0.022 4.397 4.350 0.042 0.000 0.293 126 T C 0.161 174.911 174.700 0.083 0.000 1.005 126 T CA 0.733 62.919 62.100 0.144 0.000 1.162 126 T CB 0.297 69.342 68.868 0.296 0.000 0.968 126 T HN 0.808 nan 8.240 nan 0.000 0.530 127 E N 2.598 122.823 120.200 0.042 0.000 2.360 127 E HA 0.257 4.633 4.350 0.042 0.000 0.269 127 E C -1.038 175.554 176.600 -0.013 0.000 1.022 127 E CA -0.549 55.857 56.400 0.010 0.000 0.887 127 E CB 0.548 30.241 29.700 -0.012 0.000 0.990 127 E HN 0.324 nan 8.360 nan 0.000 0.426 128 V N 4.359 124.307 119.914 0.056 0.000 2.326 128 V HA 0.324 4.470 4.120 0.042 0.000 0.281 128 V C -0.620 175.618 176.094 0.241 0.000 1.015 128 V CA -0.458 61.921 62.300 0.131 0.000 0.823 128 V CB 1.237 33.146 31.823 0.144 0.000 1.009 128 V HN 0.620 nan 8.190 nan 0.000 0.436 129 S N 6.074 121.895 115.700 0.202 0.000 2.564 129 S HA 0.658 5.154 4.470 0.042 0.000 0.274 129 S C -2.963 171.411 174.600 -0.377 0.000 1.124 129 S CA -1.182 57.082 58.200 0.106 0.000 0.869 129 S CB 2.826 66.144 63.200 0.196 0.000 1.105 129 S HN 0.485 nan 8.310 nan 0.000 0.472 130 P HA 0.237 nan 4.420 nan 0.000 0.271 130 P C -0.889 176.106 177.300 -0.508 0.000 1.216 130 P CA -0.192 62.291 63.100 -1.029 0.000 0.771 130 P CB 0.127 31.510 31.700 -0.529 0.000 0.864 131 A N 3.160 125.629 122.820 -0.584 0.000 2.477 131 A HA 0.517 4.863 4.320 0.042 0.000 0.246 131 A C 0.954 178.311 177.584 -0.378 0.000 1.078 131 A CA 0.712 52.421 52.037 -0.547 0.000 0.770 131 A CB -0.456 17.890 19.000 -1.090 0.000 1.011 131 A HN 0.653 nan 8.150 nan 0.000 0.494 132 G N 0.557 109.161 108.800 -0.327 0.000 3.252 132 G HA2 0.504 4.489 3.960 0.042 0.000 0.181 132 G HA3 0.504 4.489 3.960 0.042 0.000 0.181 132 G C -0.884 173.911 174.900 -0.175 0.000 1.187 132 G CA -0.538 44.444 45.100 -0.197 0.000 0.886 132 G HN 0.621 nan 8.290 nan 0.000 0.615 133 D N 0.049 120.346 120.400 -0.171 0.000 2.472 133 D HA 0.201 4.866 4.640 0.042 0.000 0.237 133 D C -1.145 174.907 176.300 -0.413 0.000 1.141 133 D CA 0.696 54.474 54.000 -0.370 0.000 0.875 133 D CB 1.312 41.824 40.800 -0.480 0.000 1.192 133 D HN 0.073 nan 8.370 nan 0.000 0.450 134 F N 2.342 121.905 119.950 -0.645 0.000 2.445 134 F HA 0.343 4.901 4.527 0.050 0.000 0.348 134 F C -1.218 174.246 175.800 -0.560 0.000 1.125 134 F CA -1.036 56.691 58.000 -0.456 0.000 0.983 134 F CB 0.655 39.532 39.000 -0.206 0.000 1.198 134 F HN 0.245 nan 8.300 nan 0.000 0.436 135 W N 6.349 127.381 121.300 -0.446 0.000 2.357 135 W HA 0.308 4.995 4.660 0.045 0.000 0.317 135 W C 0.205 176.494 176.519 -0.384 0.000 1.101 135 W CA -0.673 56.514 57.345 -0.264 0.000 1.380 135 W CB 0.603 29.956 29.460 -0.178 0.000 1.266 135 W HN 0.499 nan 8.180 nan 0.000 0.419 136 E N 2.617 122.837 120.200 0.033 0.000 2.415 136 E HA 0.282 4.658 4.350 0.042 0.000 0.263 136 E C 0.449 177.076 176.600 0.045 0.000 0.995 136 E CA -0.241 56.181 56.400 0.036 0.000 0.915 136 E CB 0.691 30.492 29.700 0.169 0.000 0.951 136 E HN 0.537 nan 8.360 nan 0.000 0.449 137 A N 4.411 127.170 122.820 -0.102 0.000 2.346 137 A HA 0.114 4.460 4.320 0.042 0.000 0.252 137 A C -0.223 177.460 177.584 0.165 0.000 1.089 137 A CA -0.448 51.605 52.037 0.026 0.000 0.797 137 A CB 0.271 19.134 19.000 -0.229 0.000 1.047 137 A HN 0.765 nan 8.150 nan 0.000 0.494 138 E N 1.173 121.554 120.200 0.301 0.000 2.437 138 E HA 0.129 4.505 4.350 0.042 0.000 0.263 138 E C -1.778 174.936 176.600 0.190 0.000 1.030 138 E CA -0.643 55.913 56.400 0.259 0.000 0.934 138 E CB -0.113 29.786 29.700 0.332 0.000 0.943 138 E HN 0.380 nan 8.360 nan 0.000 0.444 139 P HA -0.216 nan 4.420 nan 0.000 0.217 139 P C 0.759 178.105 177.300 0.076 0.000 1.151 139 P CA 1.161 64.312 63.100 0.085 0.000 0.849 139 P CB 0.262 32.001 31.700 0.065 0.000 0.787 140 E N -1.578 118.652 120.200 0.050 0.000 2.265 140 E HA -0.173 4.202 4.350 0.042 0.000 0.196 140 E C 1.652 178.235 176.600 -0.028 0.000 0.996 140 E CA 1.008 57.404 56.400 -0.007 0.000 0.832 140 E CB -0.570 29.085 29.700 -0.075 0.000 0.756 140 E HN 0.502 nan 8.360 nan 0.000 0.491 141 H N -0.122 119.053 119.070 0.176 0.000 2.563 141 H HA 0.119 4.700 4.556 0.041 0.000 0.264 141 H C 0.351 175.737 175.328 0.096 0.000 0.957 141 H CA 0.214 56.399 56.048 0.229 0.000 1.173 141 H CB 0.579 30.468 29.762 0.211 0.000 1.420 141 H HN 0.066 nan 8.280 nan 0.000 0.551 142 Q N 1.372 121.251 119.800 0.132 0.000 2.304 142 Q HA 0.026 4.392 4.340 0.042 0.000 0.260 142 Q C 0.242 176.282 176.000 0.068 0.000 0.965 142 Q CA 0.086 55.926 55.803 0.062 0.000 0.898 142 Q CB 0.805 29.566 28.738 0.037 0.000 1.196 142 Q HN 0.356 nan 8.270 nan 0.000 0.402 143 D N 1.444 121.884 120.400 0.066 0.000 2.772 143 D HA -0.272 4.394 4.640 0.042 0.000 0.233 143 D C 0.557 176.861 176.300 0.006 0.000 1.143 143 D CA 0.703 54.722 54.000 0.031 0.000 0.700 143 D CB -1.287 39.498 40.800 -0.025 0.000 1.076 143 D HN 0.751 nan 8.370 nan 0.000 0.430 144 Y N 0.592 120.855 120.300 -0.062 0.000 2.145 144 Y HA -0.127 4.447 4.550 0.040 0.000 0.286 144 Y C 2.314 178.142 175.900 -0.119 0.000 1.145 144 Y CA 1.649 59.651 58.100 -0.165 0.000 1.148 144 Y CB -0.176 37.977 38.460 -0.511 0.000 0.981 144 Y HN 0.188 nan 8.280 nan 0.000 0.507 145 L N 0.071 121.345 121.223 0.085 0.000 2.478 145 L HA -0.110 4.255 4.340 0.042 0.000 0.223 145 L C 2.435 179.276 176.870 -0.048 0.000 1.140 145 L CA 0.620 55.483 54.840 0.039 0.000 0.842 145 L CB -0.405 41.778 42.059 0.206 0.000 0.953 145 L HN 0.342 nan 8.230 nan 0.000 0.452 146 Q N 0.178 119.933 119.800 -0.075 0.000 2.049 146 Q HA -0.144 4.222 4.340 0.042 0.000 0.198 146 Q C 2.279 178.145 176.000 -0.223 0.000 0.971 146 Q CA 1.362 57.102 55.803 -0.105 0.000 0.833 146 Q CB 0.184 28.875 28.738 -0.079 0.000 0.896 146 Q HN 0.464 nan 8.270 nan 0.000 0.434 147 R N -0.960 119.297 120.500 -0.406 0.000 2.093 147 R HA -0.064 4.302 4.340 0.042 0.000 0.224 147 R C 0.065 175.850 176.300 -0.857 0.000 1.101 147 R CA 0.771 56.441 56.100 -0.715 0.000 0.979 147 R CB 0.318 29.992 30.300 -1.043 0.000 0.877 147 R HN 0.147 nan 8.270 nan 0.000 0.441 148 Y N 0.156 120.250 120.300 -0.344 0.000 2.748 148 Y HA 0.289 4.866 4.550 0.044 0.000 0.359 148 Y C -1.898 173.856 175.900 -0.245 0.000 1.030 148 Y CA -3.108 54.776 58.100 -0.359 0.000 1.169 148 Y CB 1.054 39.131 38.460 -0.639 0.000 1.127 148 Y HN -0.033 nan 8.280 nan 0.000 0.644 149 P HA -0.076 nan 4.420 nan 0.000 0.230 149 P C 0.258 177.580 177.300 0.036 0.000 1.158 149 P CA 1.181 64.279 63.100 -0.002 0.000 0.769 149 P CB 0.536 32.230 31.700 -0.011 0.000 0.807 150 N N -0.156 118.568 118.700 0.039 0.000 2.268 150 N HA 0.085 4.851 4.740 0.042 0.000 0.204 150 N C 1.145 176.712 175.510 0.094 0.000 1.124 150 N CA 0.147 53.231 53.050 0.057 0.000 0.838 150 N CB 0.196 38.707 38.487 0.041 0.000 0.994 150 N HN 0.116 nan 8.380 nan 0.000 0.489 151 G N 0.042 108.910 108.800 0.113 0.000 2.634 151 G HA2 0.036 4.022 3.960 0.042 0.000 0.255 151 G HA3 0.036 4.022 3.960 0.042 0.000 0.255 151 G C -0.546 174.567 174.900 0.355 0.000 1.205 151 G CA -0.355 44.885 45.100 0.234 0.000 0.884 151 G HN 0.238 nan 8.290 nan 0.000 0.549 152 Y N 0.079 120.607 120.300 0.380 0.000 2.712 152 Y HA 0.393 4.969 4.550 0.043 0.000 0.333 152 Y C 0.600 176.771 175.900 0.452 0.000 1.225 152 Y CA 1.045 59.377 58.100 0.387 0.000 1.499 152 Y CB 0.699 39.434 38.460 0.458 0.000 1.288 152 Y HN 0.584 nan 8.280 nan 0.000 0.575 153 T N 4.927 119.172 114.554 -0.514 0.000 2.889 153 T HA 0.355 4.730 4.350 0.042 0.000 0.315 153 T C -0.617 173.711 174.700 -0.622 0.000 1.291 153 T CA -0.283 61.537 62.100 -0.466 0.000 1.028 153 T CB 0.235 69.138 68.868 0.059 0.000 1.235 153 T HN 0.927 nan 8.240 nan 0.000 0.491 154 C N 2.302 121.336 119.300 -0.444 0.000 3.240 154 C HA 0.587 5.072 4.460 0.042 0.000 0.271 154 C C 0.186 175.112 174.990 -0.108 0.000 1.534 154 C CA -0.483 58.402 59.018 -0.222 0.000 1.796 154 C CB -2.325 25.307 27.740 -0.180 0.000 2.892 154 C HN 0.875 nan 8.230 nan 0.000 0.566 155 H N 1.236 120.379 119.070 0.122 0.000 2.467 155 H HA 0.681 5.265 4.556 0.047 0.000 0.331 155 H C -0.317 175.151 175.328 0.234 0.000 1.120 155 H CA 0.462 56.580 56.048 0.116 0.000 1.270 155 H CB 0.869 30.687 29.762 0.093 0.000 1.466 155 H HN 0.596 nan 8.280 nan 0.000 0.504 156 F N -1.261 118.743 119.950 0.089 0.000 2.719 156 F HA 0.433 4.985 4.527 0.042 0.000 0.309 156 F C -1.814 173.954 175.800 -0.054 0.000 1.138 156 F CA -1.435 56.571 58.000 0.010 0.000 0.943 156 F CB 0.379 39.354 39.000 -0.043 0.000 1.304 156 F HN 0.205 nan 8.300 nan 0.000 0.445 157 V N 2.560 122.499 119.914 0.042 0.000 2.521 157 V HA 0.321 4.466 4.120 0.042 0.000 0.286 157 V C -0.014 176.000 176.094 -0.134 0.000 1.034 157 V CA -0.200 62.051 62.300 -0.082 0.000 1.045 157 V CB 0.592 32.459 31.823 0.074 0.000 0.974 157 V HN 0.611 nan 8.190 nan 0.000 0.480 158 R N 6.723 126.987 120.500 -0.393 0.000 2.235 158 R HA 0.319 4.685 4.340 0.042 0.000 0.338 158 R C -1.879 174.233 176.300 -0.313 0.000 1.087 158 R CA -1.971 53.803 56.100 -0.544 0.000 0.948 158 R CB 0.565 30.038 30.300 -1.377 0.000 1.099 158 R HN 0.428 nan 8.270 nan 0.000 0.483 159 P HA -0.089 nan 4.420 nan 0.000 0.221 159 P C 0.927 178.171 177.300 -0.093 0.000 1.145 159 P CA 0.970 64.023 63.100 -0.078 0.000 0.795 159 P CB 0.419 32.094 31.700 -0.043 0.000 0.775 160 G N -2.420 106.273 108.800 -0.178 0.000 2.813 160 G HA2 -0.115 3.870 3.960 0.042 0.000 0.209 160 G HA3 -0.115 3.870 3.960 0.042 0.000 0.209 160 G C -0.117 174.709 174.900 -0.123 0.000 1.150 160 G CA -0.164 44.856 45.100 -0.133 0.000 0.785 160 G HN 0.183 nan 8.290 nan 0.000 0.535 161 W N 1.782 122.779 121.300 -0.506 0.000 1.738 161 W HA 0.556 5.239 4.660 0.038 0.000 0.399 161 W C 0.589 176.848 176.519 -0.433 0.000 0.744 161 W CA -1.437 55.292 57.345 -1.026 0.000 1.695 161 W CB -0.597 28.214 29.460 -1.083 0.000 1.820 161 W HN -0.121 nan 8.180 nan 0.000 0.262 162 R N 2.019 122.502 120.500 -0.029 0.000 2.564 162 R HA 0.394 4.759 4.340 0.042 0.000 0.284 162 R C -1.490 174.940 176.300 0.217 0.000 1.031 162 R CA -0.701 55.505 56.100 0.177 0.000 0.904 162 R CB 1.348 31.707 30.300 0.099 0.000 1.199 162 R HN 0.223 nan 8.270 nan 0.000 0.443 163 L N 6.822 128.201 121.223 0.260 0.000 2.261 163 L HA 0.355 4.720 4.340 0.042 0.000 0.289 163 L C -1.132 175.811 176.870 0.122 0.000 1.059 163 L CA -1.703 53.250 54.840 0.189 0.000 0.816 163 L CB 1.469 43.628 42.059 0.168 0.000 1.191 163 L HN 0.505 nan 8.230 nan 0.000 0.431 164 P HA -0.064 nan 4.420 nan 0.000 0.217 164 P C 0.080 177.416 177.300 0.060 0.000 1.150 164 P CA 1.199 64.340 63.100 0.069 0.000 0.832 164 P CB 0.375 32.108 31.700 0.054 0.000 0.787 165 R N -1.226 119.308 120.500 0.057 0.000 2.808 165 R HA 0.547 4.913 4.340 0.042 0.000 0.272 165 R C 0.227 176.555 176.300 0.045 0.000 0.995 165 R CA -0.903 55.225 56.100 0.047 0.000 0.917 165 R CB 2.163 32.485 30.300 0.036 0.000 1.217 165 R HN -0.103 nan 8.270 nan 0.000 0.471 166 R N 0.000 120.523 120.500 0.039 0.000 2.786 166 R HA 0.000 4.365 4.340 0.042 0.000 0.208 166 R CA 0.000 56.118 56.100 0.031 0.000 0.921 166 R CB 0.000 30.321 30.300 0.035 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535