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 1szz_1_F DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFTT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 V N 1.889 121.789 119.914 -0.023 0.000 2.427 2 V HA 0.611 4.731 4.120 -0.000 0.000 0.286 2 V C 0.235 176.289 176.094 -0.067 0.000 1.034 2 V CA -0.607 61.658 62.300 -0.058 0.000 0.893 2 V CB 1.387 33.130 31.823 -0.133 0.000 0.982 2 V HN 0.806 nan 8.190 nan 0.000 0.452 3 R N 2.463 122.925 120.500 -0.063 0.000 2.758 3 R HA 0.509 4.849 4.340 -0.000 0.000 0.265 3 R C -0.381 175.880 176.300 -0.065 0.000 1.016 3 R CA -1.037 55.030 56.100 -0.055 0.000 1.040 3 R CB 1.982 32.257 30.300 -0.041 0.000 1.152 3 R HN 0.589 nan 8.270 nan 0.000 0.503 4 K N 1.578 121.948 120.400 -0.050 0.000 2.270 4 K HA 0.237 4.556 4.320 -0.000 0.000 0.276 4 K C -0.455 176.124 176.600 -0.036 0.000 1.023 4 K CA -0.156 56.105 56.287 -0.044 0.000 0.955 4 K CB 0.568 33.050 32.500 -0.029 0.000 0.975 4 K HN 0.419 nan 8.250 nan 0.000 0.471 5 I N 5.751 126.304 120.570 -0.028 0.000 2.336 5 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 5 I C -0.050 176.062 176.117 -0.008 0.000 0.991 5 I CA -0.864 60.423 61.300 -0.021 0.000 1.227 5 I CB 1.249 39.242 38.000 -0.012 0.000 1.366 5 I HN 0.466 nan 8.210 nan 0.000 0.466 6 L N 6.651 127.867 121.223 -0.012 0.000 2.453 6 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 6 L C 0.434 177.314 176.870 0.016 0.000 1.182 6 L CA -0.396 54.445 54.840 0.000 0.000 0.858 6 L CB -0.145 41.911 42.059 -0.005 0.000 1.120 6 L HN 0.527 nan 8.230 nan 0.000 0.474 7 R N 3.235 123.751 120.500 0.026 0.000 2.536 7 R HA 0.380 4.720 4.340 -0.000 0.000 0.279 7 R C -0.169 176.154 176.300 0.039 0.000 1.001 7 R CA -1.006 55.119 56.100 0.041 0.000 1.027 7 R CB 1.289 31.616 30.300 0.044 0.000 1.096 7 R HN 0.652 nan 8.270 nan 0.000 0.502 8 M N 1.418 121.047 119.600 0.049 0.000 2.284 8 M HA 0.038 4.518 4.480 -0.000 0.000 0.351 8 M C 0.487 176.803 176.300 0.026 0.000 1.443 8 M CA 1.987 57.307 55.300 0.034 0.000 1.031 8 M CB 0.115 32.732 32.600 0.028 0.000 1.893 8 M HN 0.963 nan 8.290 nan 0.000 0.456 9 G N 3.272 112.082 108.800 0.016 0.000 3.288 9 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.195 9 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.195 9 G C -0.251 174.655 174.900 0.010 0.000 1.093 9 G CA -0.070 45.038 45.100 0.013 0.000 0.852 9 G HN 0.717 nan 8.290 nan 0.000 0.453 10 D N 2.964 123.372 120.400 0.013 0.000 2.450 10 D HA 0.246 4.886 4.640 -0.000 0.000 0.247 10 D C -0.280 176.024 176.300 0.006 0.000 1.162 10 D CA -0.772 53.233 54.000 0.009 0.000 0.879 10 D CB 1.864 42.670 40.800 0.010 0.000 1.163 10 D HN 0.216 nan 8.370 nan 0.000 0.472 11 P HA -0.132 nan 4.420 nan 0.000 0.222 11 P C 1.837 179.138 177.300 0.001 0.000 1.147 11 P CA 0.178 63.278 63.100 0.001 0.000 0.790 11 P CB 0.436 32.135 31.700 -0.001 0.000 0.780 12 I N 0.184 120.755 120.570 0.003 0.000 2.248 12 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 12 I C 2.407 178.528 176.117 0.007 0.000 1.107 12 I CA 1.313 62.614 61.300 0.003 0.000 1.373 12 I CB -1.330 36.671 38.000 0.001 0.000 1.055 12 I HN 0.006 nan 8.210 nan 0.000 0.418 13 L N -0.013 121.217 121.223 0.012 0.000 2.450 13 L HA -0.147 4.193 4.340 -0.000 0.000 0.224 13 L C 2.025 178.906 176.870 0.018 0.000 1.149 13 L CA 0.685 55.541 54.840 0.027 0.000 0.816 13 L CB -0.421 41.660 42.059 0.036 0.000 0.932 13 L HN 0.219 nan 8.230 nan 0.000 0.449 14 R N -0.397 120.104 120.500 0.002 0.000 2.397 14 R HA 0.223 4.563 4.340 -0.000 0.000 0.241 14 R C 0.243 176.537 176.300 -0.010 0.000 0.914 14 R CA 0.084 56.178 56.100 -0.010 0.000 1.071 14 R CB 0.217 30.508 30.300 -0.016 0.000 1.116 14 R HN 0.269 nan 8.270 nan 0.000 0.524 15 K N 0.895 121.293 120.400 -0.003 0.000 2.098 15 K HA 0.404 4.724 4.320 -0.000 0.000 0.261 15 K C 0.116 176.715 176.600 -0.003 0.000 0.987 15 K CA -0.530 55.755 56.287 -0.004 0.000 0.916 15 K CB 1.471 33.970 32.500 -0.002 0.000 1.039 15 K HN -0.137 nan 8.250 nan 0.000 0.455 16 I N 2.286 122.854 120.570 -0.004 0.000 2.396 16 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 16 I C 0.124 176.242 176.117 0.002 0.000 1.056 16 I CA -0.023 61.275 61.300 -0.004 0.000 1.365 16 I CB 0.978 38.974 38.000 -0.006 0.000 1.407 16 I HN 0.510 nan 8.210 nan 0.000 0.509 17 S N 6.154 121.857 115.700 0.005 0.000 2.576 17 S HA 0.148 4.618 4.470 -0.000 0.000 0.276 17 S C -0.000 174.606 174.600 0.010 0.000 1.339 17 S CA -0.759 57.446 58.200 0.009 0.000 1.039 17 S CB 0.639 63.846 63.200 0.013 0.000 0.902 17 S HN 0.652 nan 8.310 nan 0.000 0.516 18 E N 1.418 121.626 120.200 0.013 0.000 2.222 18 E HA 0.518 4.868 4.350 -0.000 0.000 0.267 18 E C -3.035 173.575 176.600 0.017 0.000 0.963 18 E CA -2.621 53.786 56.400 0.012 0.000 0.837 18 E CB 0.129 29.834 29.700 0.009 0.000 1.183 18 E HN 0.158 nan 8.360 nan 0.000 0.403 19 P HA -0.115 nan 4.420 nan 0.000 0.270 19 P C -0.836 176.471 177.300 0.012 0.000 1.216 19 P CA 0.025 63.134 63.100 0.015 0.000 0.788 19 P CB 0.394 32.098 31.700 0.007 0.000 0.883 20 V N 0.821 120.740 119.914 0.009 0.000 2.459 20 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 20 V C 0.616 176.680 176.094 -0.050 0.000 1.029 20 V CA -0.508 61.783 62.300 -0.016 0.000 0.874 20 V CB 1.282 33.102 31.823 -0.005 0.000 0.985 20 V HN 0.656 nan 8.190 nan 0.000 0.438 21 T N 0.604 115.114 114.554 -0.073 0.000 2.904 21 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 21 T C 1.190 175.823 174.700 -0.112 0.000 1.018 21 T CA 0.207 62.262 62.100 -0.075 0.000 1.075 21 T CB 1.401 70.233 68.868 -0.062 0.000 0.986 21 T HN 0.908 nan 8.240 nan 0.000 0.523 22 E N 0.798 120.946 120.200 -0.087 0.000 2.463 22 E HA -0.093 4.257 4.350 -0.000 0.000 0.201 22 E C 1.206 177.741 176.600 -0.109 0.000 1.045 22 E CA 1.437 57.780 56.400 -0.094 0.000 0.872 22 E CB -0.845 28.814 29.700 -0.067 0.000 0.797 22 E HN 0.827 nan 8.360 nan 0.000 0.538 23 D N -0.282 120.053 120.400 -0.109 0.000 2.369 23 D HA 0.020 4.659 4.640 -0.000 0.000 0.231 23 D C 1.819 178.032 176.300 -0.145 0.000 0.967 23 D CA 0.730 54.670 54.000 -0.100 0.000 0.905 23 D CB -0.293 40.468 40.800 -0.065 0.000 1.044 23 D HN 0.567 nan 8.370 nan 0.000 0.487 24 E N 0.699 120.793 120.200 -0.175 0.000 2.147 24 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 24 E C 1.974 178.274 176.600 -0.500 0.000 1.005 24 E CA 1.008 57.271 56.400 -0.228 0.000 0.810 24 E CB -0.401 29.183 29.700 -0.194 0.000 0.736 24 E HN 0.418 nan 8.360 nan 0.000 0.460 25 I N -0.997 119.147 120.570 -0.710 0.000 3.010 25 I HA -0.207 3.962 4.170 -0.000 0.000 0.271 25 I C 1.751 177.672 176.117 -0.328 0.000 1.293 25 I CA 1.426 62.102 61.300 -1.040 0.000 1.452 25 I CB -0.246 37.410 38.000 -0.573 0.000 1.082 25 I HN -0.041 nan 8.210 nan 0.000 0.484 26 Q N 0.636 120.340 119.800 -0.160 0.000 2.378 26 Q HA 0.303 4.643 4.340 -0.000 0.000 0.229 26 Q C 1.224 177.256 176.000 0.052 0.000 0.882 26 Q CA 0.609 56.408 55.803 -0.008 0.000 0.936 26 Q CB 0.258 28.981 28.738 -0.025 0.000 1.092 26 Q HN 0.722 nan 8.270 nan 0.000 0.535 27 T N 0.375 114.954 114.554 0.043 0.000 2.933 27 T HA 0.139 4.489 4.350 -0.000 0.000 0.306 27 T C 1.129 175.914 174.700 0.141 0.000 1.045 27 T CA 0.799 62.949 62.100 0.083 0.000 1.143 27 T CB 0.260 69.178 68.868 0.084 0.000 1.003 27 T HN 0.244 nan 8.240 nan 0.000 0.540 28 K N 1.701 122.158 120.400 0.096 0.000 2.211 28 K HA 0.183 4.503 4.320 -0.000 0.000 0.203 28 K C 2.446 179.103 176.600 0.097 0.000 1.050 28 K CA 1.922 58.262 56.287 0.089 0.000 0.945 28 K CB -1.480 31.054 32.500 0.056 0.000 0.732 28 K HN 0.999 nan 8.250 nan 0.000 0.451 29 E N 0.072 120.333 120.200 0.102 0.000 2.110 29 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 29 E C 1.810 178.485 176.600 0.125 0.000 0.988 29 E CA 1.330 57.786 56.400 0.092 0.000 0.804 29 E CB -0.761 28.989 29.700 0.083 0.000 0.745 29 E HN 0.721 nan 8.360 nan 0.000 0.458 30 F N 1.959 121.923 119.950 0.023 0.000 2.031 30 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 30 F C 2.914 178.737 175.800 0.039 0.000 1.133 30 F CA 3.376 61.393 58.000 0.029 0.000 1.188 30 F CB -0.743 38.274 39.000 0.029 0.000 0.974 30 F HN 0.297 nan 8.300 nan 0.000 0.473 31 K N 0.561 120.982 120.400 0.035 0.000 2.127 31 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 31 K C 2.136 178.673 176.600 -0.104 0.000 1.047 31 K CA 2.668 58.915 56.287 -0.067 0.000 0.927 31 K CB -2.020 30.523 32.500 0.073 0.000 0.716 31 K HN 0.591 nan 8.250 nan 0.000 0.450 32 K N 0.290 120.659 120.400 -0.051 0.000 2.097 32 K HA 0.220 4.540 4.320 -0.000 0.000 0.205 32 K C 2.280 178.839 176.600 -0.068 0.000 1.050 32 K CA 1.413 57.678 56.287 -0.037 0.000 0.938 32 K CB -0.755 31.741 32.500 -0.006 0.000 0.718 32 K HN 0.376 nan 8.250 nan 0.000 0.442 33 L N 0.843 121.995 121.223 -0.118 0.000 1.970 33 L HA -0.131 4.208 4.340 -0.000 0.000 0.212 33 L C 2.329 179.109 176.870 -0.149 0.000 1.071 33 L CA 1.624 56.386 54.840 -0.129 0.000 0.751 33 L CB -0.365 41.601 42.059 -0.155 0.000 0.889 33 L HN 0.381 nan 8.230 nan 0.000 0.432 34 I N 0.242 120.653 120.570 -0.266 0.000 2.068 34 I HA -0.411 3.759 4.170 -0.000 0.000 0.238 34 I C 3.015 179.174 176.117 0.070 0.000 1.046 34 I CA 2.324 63.545 61.300 -0.132 0.000 1.306 34 I CB -2.073 35.825 38.000 -0.171 0.000 1.023 34 I HN 0.400 nan 8.210 nan 0.000 0.399 35 R N 0.930 121.455 120.500 0.042 0.000 2.133 35 R HA -0.265 4.075 4.340 -0.000 0.000 0.245 35 R C 1.934 178.287 176.300 0.089 0.000 1.137 35 R CA 2.469 58.614 56.100 0.076 0.000 0.947 35 R CB -1.952 28.356 30.300 0.014 0.000 0.865 35 R HN 0.506 nan 8.270 nan 0.000 0.437 36 D N 0.205 120.621 120.400 0.027 0.000 2.092 36 D HA -0.151 4.488 4.640 -0.000 0.000 0.193 36 D C 2.175 178.485 176.300 0.018 0.000 0.994 36 D CA 1.901 55.910 54.000 0.015 0.000 0.828 36 D CB -0.363 40.428 40.800 -0.015 0.000 0.963 36 D HN 0.550 nan 8.370 nan 0.000 0.450 37 M N -0.540 119.049 119.600 -0.018 0.000 2.110 37 M HA -0.220 4.260 4.480 -0.000 0.000 0.257 37 M C 2.230 178.493 176.300 -0.062 0.000 1.071 37 M CA 1.507 56.758 55.300 -0.081 0.000 1.096 37 M CB -0.572 31.928 32.600 -0.167 0.000 1.300 37 M HN -0.003 nan 8.290 nan 0.000 0.411 38 F N 0.508 120.439 119.950 -0.031 0.000 2.025 38 F HA -0.262 4.264 4.527 -0.000 0.000 0.297 38 F C 2.733 178.537 175.800 0.006 0.000 1.132 38 F CA 2.087 60.080 58.000 -0.010 0.000 1.191 38 F CB -1.090 37.903 39.000 -0.013 0.000 0.963 38 F HN 0.153 nan 8.300 nan 0.000 0.481 39 T N -1.009 113.677 114.554 0.221 0.000 2.760 39 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 39 T C 1.793 176.562 174.700 0.114 0.000 1.047 39 T CA 1.915 64.097 62.100 0.136 0.000 1.139 39 T CB -0.655 68.265 68.868 0.086 0.000 0.855 39 T HN 0.315 nan 8.240 nan 0.000 0.471 40 T N 1.689 116.286 114.554 0.072 0.000 2.809 40 T HA 0.087 4.437 4.350 -0.000 0.000 0.260 40 T C 1.928 176.672 174.700 0.073 0.000 1.039 40 T CA 1.062 63.186 62.100 0.040 0.000 1.141 40 T CB -0.304 68.555 68.868 -0.014 0.000 0.869 40 T HN 0.357 nan 8.240 nan 0.000 0.437 41 M N 1.084 120.708 119.600 0.040 0.000 2.067 41 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 41 M C 2.360 178.712 176.300 0.086 0.000 1.069 41 M CA 1.592 56.912 55.300 0.032 0.000 1.117 41 M CB -0.107 32.468 32.600 -0.041 0.000 1.334 41 M HN -0.051 nan 8.290 nan 0.000 0.407 42 R N -0.419 120.152 120.500 0.118 0.000 2.117 42 R HA -0.223 4.117 4.340 -0.000 0.000 0.243 42 R C 2.342 178.701 176.300 0.098 0.000 1.143 42 R CA 1.758 57.926 56.100 0.114 0.000 0.968 42 R CB -1.654 28.723 30.300 0.129 0.000 0.863 42 R HN 0.673 nan 8.270 nan 0.000 0.444 43 H N 0.597 119.690 119.070 0.038 0.000 2.299 43 H HA 0.012 4.568 4.556 -0.000 0.000 0.302 43 H C 1.364 176.708 175.328 0.026 0.000 1.078 43 H CA 1.839 57.905 56.048 0.029 0.000 1.323 43 H CB 0.088 29.865 29.762 0.024 0.000 1.381 43 H HN 0.155 nan 8.280 nan 0.000 0.498 44 A N 0.485 123.459 122.820 0.257 0.000 2.235 44 A HA -0.005 4.315 4.320 -0.000 0.000 0.208 44 A C 0.557 178.180 177.584 0.065 0.000 1.172 44 A CA 0.718 52.862 52.037 0.178 0.000 0.786 44 A CB -0.313 18.785 19.000 0.164 0.000 0.804 44 A HN 0.679 nan 8.150 nan 0.000 0.479 45 E N -1.560 118.663 120.200 0.039 0.000 2.416 45 E HA -0.159 4.191 4.350 -0.000 0.000 0.249 45 E C 0.545 177.169 176.600 0.040 0.000 1.124 45 E CA 0.147 56.563 56.400 0.027 0.000 0.732 45 E CB -2.045 27.659 29.700 0.007 0.000 1.286 45 E HN 0.708 nan 8.360 nan 0.000 0.394 46 G N -0.606 108.221 108.800 0.045 0.000 2.511 46 G HA2 0.455 4.415 3.960 -0.000 0.000 0.316 46 G HA3 0.455 4.415 3.960 -0.000 0.000 0.316 46 G C 0.808 175.729 174.900 0.034 0.000 1.210 46 G CA -0.421 44.700 45.100 0.036 0.000 0.969 46 G HN 0.055 nan 8.290 nan 0.000 0.492 47 V N -0.123 119.804 119.914 0.022 0.000 3.644 47 V HA 0.430 4.550 4.120 -0.000 0.000 0.267 47 V C 1.246 177.342 176.094 0.003 0.000 1.277 47 V CA 1.039 63.356 62.300 0.028 0.000 1.096 47 V CB -0.074 31.767 31.823 0.030 0.000 0.828 47 V HN 1.018 nan 8.190 nan 0.000 0.446 48 G N -0.397 108.396 108.800 -0.011 0.000 2.623 48 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 48 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 48 G C -2.431 172.439 174.900 -0.050 0.000 1.437 48 G CA -0.430 44.651 45.100 -0.032 0.000 0.798 48 G HN -0.037 nan 8.290 nan 0.000 0.488 49 L N -0.370 120.792 121.223 -0.101 0.000 2.556 49 L HA 0.860 5.199 4.340 -0.000 0.000 0.257 49 L C -0.681 176.104 176.870 -0.142 0.000 0.955 49 L CA -0.453 54.308 54.840 -0.131 0.000 0.850 49 L CB 2.030 43.993 42.059 -0.160 0.000 1.398 49 L HN 1.400 nan 8.230 nan 0.000 0.412 50 A N 2.493 125.212 122.820 -0.168 0.000 2.355 50 A HA 0.774 5.094 4.320 -0.000 0.000 0.317 50 A C 0.874 178.387 177.584 -0.118 0.000 1.094 50 A CA -0.003 51.959 52.037 -0.125 0.000 0.764 50 A CB 1.417 20.363 19.000 -0.091 0.000 1.230 50 A HN 1.399 nan 8.150 nan 0.000 0.448 51 A N 4.006 126.781 122.820 -0.074 0.000 1.909 51 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 51 A C 0.120 177.673 177.584 -0.052 0.000 1.223 51 A CA 2.550 54.556 52.037 -0.052 0.000 0.658 51 A CB -1.674 17.318 19.000 -0.015 0.000 0.831 51 A HN 0.652 nan 8.150 nan 0.000 0.462 52 P HA -0.204 nan 4.420 nan 0.000 0.216 52 P C 1.329 178.592 177.300 -0.062 0.000 1.150 52 P CA 1.704 64.782 63.100 -0.036 0.000 0.837 52 P CB -0.266 31.428 31.700 -0.011 0.000 0.786 53 Q N -0.239 119.488 119.800 -0.123 0.000 2.308 53 Q HA -0.140 4.200 4.340 -0.000 0.000 0.209 53 Q C 1.987 177.938 176.000 -0.083 0.000 0.985 53 Q CA 1.278 56.995 55.803 -0.144 0.000 0.881 53 Q CB -0.519 28.074 28.738 -0.241 0.000 0.917 53 Q HN 0.445 nan 8.270 nan 0.000 0.443 54 I N -6.607 113.922 120.570 -0.069 0.000 4.082 54 I HA 0.448 4.618 4.170 -0.000 0.000 0.337 54 I C 0.981 177.078 176.117 -0.033 0.000 1.352 54 I CA 0.421 61.691 61.300 -0.049 0.000 1.097 54 I CB 0.973 38.942 38.000 -0.052 0.000 1.048 54 I HN 0.086 nan 8.210 nan 0.000 0.393 55 G N 2.153 110.936 108.800 -0.029 0.000 2.205 55 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.180 55 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.180 55 G C -0.363 174.531 174.900 -0.009 0.000 1.004 55 G CA -0.382 44.708 45.100 -0.016 0.000 0.670 55 G HN 0.209 nan 8.290 nan 0.000 0.496 56 I N 1.425 121.989 120.570 -0.011 0.000 2.330 56 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 56 I C 0.207 176.327 176.117 0.005 0.000 1.001 56 I CA -0.970 60.331 61.300 0.001 0.000 1.193 56 I CB 1.586 39.590 38.000 0.007 0.000 1.345 56 I HN -0.048 nan 8.210 nan 0.000 0.461 57 L N 7.828 129.057 121.223 0.010 0.000 2.391 57 L HA 0.304 4.644 4.340 -0.000 0.000 0.249 57 L C 0.111 176.993 176.870 0.019 0.000 1.308 57 L CA 0.263 55.109 54.840 0.011 0.000 1.209 57 L CB -1.135 40.929 42.059 0.009 0.000 1.401 57 L HN 0.329 nan 8.230 nan 0.000 0.416 58 K N 1.217 121.632 120.400 0.025 0.000 2.468 58 K HA 0.327 4.646 4.320 -0.000 0.000 0.252 58 K C -0.450 176.174 176.600 0.039 0.000 0.932 58 K CA -0.592 55.718 56.287 0.040 0.000 0.794 58 K CB 2.221 34.761 32.500 0.066 0.000 1.241 58 K HN 0.254 nan 8.250 nan 0.000 0.428 59 Q N 2.705 122.529 119.800 0.041 0.000 2.736 59 Q HA 0.193 4.532 4.340 -0.000 0.000 0.234 59 Q C -0.224 175.809 176.000 0.055 0.000 1.354 59 Q CA 0.468 56.293 55.803 0.037 0.000 0.891 59 Q CB -0.486 28.272 28.738 0.034 0.000 1.665 59 Q HN 0.314 nan 8.270 nan 0.000 0.563 60 I N 1.505 122.100 120.570 0.042 0.000 2.478 60 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 60 I C -0.549 175.557 176.117 -0.020 0.000 1.042 60 I CA -0.964 60.364 61.300 0.046 0.000 1.067 60 I CB 1.921 39.964 38.000 0.071 0.000 1.233 60 I HN 0.055 nan 8.210 nan 0.000 0.431 61 V N 6.553 126.442 119.914 -0.042 0.000 2.864 61 V HA 0.595 4.715 4.120 -0.000 0.000 0.314 61 V C -0.450 175.553 176.094 -0.152 0.000 1.073 61 V CA -0.791 61.447 62.300 -0.103 0.000 0.956 61 V CB 2.730 34.475 31.823 -0.129 0.000 1.023 61 V HN 0.390 nan 8.190 nan 0.000 0.435 62 V N 3.405 123.185 119.914 -0.222 0.000 2.623 62 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 62 V C -0.577 175.350 176.094 -0.279 0.000 1.054 62 V CA -0.526 61.547 62.300 -0.378 0.000 0.882 62 V CB 2.044 33.427 31.823 -0.734 0.000 1.002 62 V HN 0.815 nan 8.190 nan 0.000 0.424 63 V N 1.523 121.345 119.914 -0.154 0.000 2.914 63 V HA 1.150 5.270 4.120 -0.000 0.000 0.314 63 V C -0.030 176.119 176.094 0.091 0.000 1.084 63 V CA -0.304 61.987 62.300 -0.015 0.000 0.963 63 V CB 1.754 33.628 31.823 0.085 0.000 1.025 63 V HN 1.365 nan 8.190 nan 0.000 0.432 64 G N 0.519 109.380 108.800 0.102 0.000 2.429 64 G HA2 0.697 4.657 3.960 -0.000 0.000 0.300 64 G HA3 0.697 4.657 3.960 -0.000 0.000 0.300 64 G C -0.806 174.161 174.900 0.111 0.000 1.598 64 G CA -0.103 45.087 45.100 0.150 0.000 0.863 64 G HN 1.566 nan 8.290 nan 0.000 0.614 65 S N 0.571 116.331 115.700 0.099 0.000 2.429 65 S HA 0.640 5.110 4.470 -0.000 0.000 0.302 65 S C 1.035 175.674 174.600 0.064 0.000 1.115 65 S CA 0.193 58.441 58.200 0.079 0.000 1.095 65 S CB 0.431 63.671 63.200 0.066 0.000 0.987 65 S HN 0.852 nan 8.310 nan 0.000 0.474 66 E N 2.169 122.403 120.200 0.057 0.000 1.963 66 E HA -0.128 4.222 4.350 -0.000 0.000 0.215 66 E C 1.011 177.629 176.600 0.030 0.000 0.993 66 E CA 1.756 58.182 56.400 0.044 0.000 0.880 66 E CB -0.305 29.416 29.700 0.034 0.000 0.811 66 E HN 0.611 nan 8.360 nan 0.000 0.539 67 D N -1.017 119.394 120.400 0.018 0.000 2.399 67 D HA 0.209 4.849 4.640 -0.000 0.000 0.269 67 D C 0.621 176.922 176.300 0.002 0.000 1.105 67 D CA 0.857 54.862 54.000 0.009 0.000 0.844 67 D CB -0.254 40.550 40.800 0.006 0.000 1.372 67 D HN 0.691 nan 8.370 nan 0.000 0.517 68 N N -1.903 116.796 118.700 -0.001 0.000 2.792 68 N HA 0.341 5.080 4.740 -0.000 0.000 0.258 68 N C 0.459 175.961 175.510 -0.013 0.000 1.118 68 N CA 1.916 54.960 53.050 -0.011 0.000 0.672 68 N CB -2.532 35.945 38.487 -0.017 0.000 0.913 68 N HN 1.578 nan 8.380 nan 0.000 0.562 69 E N -2.333 117.860 120.200 -0.011 0.000 2.614 69 E HA 0.642 4.991 4.350 -0.000 0.000 0.201 69 E C 1.768 178.361 176.600 -0.012 0.000 0.889 69 E CA 1.737 58.130 56.400 -0.012 0.000 1.564 69 E CB -0.474 29.220 29.700 -0.009 0.000 1.623 69 E HN 2.058 nan 8.360 nan 0.000 0.898 70 R N -0.585 119.910 120.500 -0.009 0.000 2.393 70 R HA 0.560 4.900 4.340 -0.000 0.000 0.244 70 R C 0.809 177.105 176.300 -0.006 0.000 0.920 70 R CA 0.996 57.091 56.100 -0.008 0.000 1.076 70 R CB -0.939 29.357 30.300 -0.005 0.000 1.119 70 R HN 1.247 nan 8.270 nan 0.000 0.524 71 Y N -0.313 119.982 120.300 -0.009 0.000 2.490 71 Y HA 0.571 5.121 4.550 -0.000 0.000 0.346 71 Y C -2.064 173.819 175.900 -0.028 0.000 1.023 71 Y CA -1.945 56.148 58.100 -0.012 0.000 1.142 71 Y CB 1.024 39.481 38.460 -0.005 0.000 1.126 71 Y HN 0.186 nan 8.280 nan 0.000 0.647 72 P HA -0.046 nan 4.420 nan 0.000 0.217 72 P C 1.988 179.263 177.300 -0.042 0.000 1.150 72 P CA 2.426 65.506 63.100 -0.032 0.000 0.832 72 P CB 0.183 31.866 31.700 -0.028 0.000 0.787 73 G N -1.907 106.866 108.800 -0.045 0.000 2.623 73 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.214 73 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.214 73 G C 0.358 175.207 174.900 -0.085 0.000 1.138 73 G CA 0.364 45.432 45.100 -0.053 0.000 0.794 73 G HN 0.217 nan 8.290 nan 0.000 0.535 74 T N 2.460 116.942 114.554 -0.121 0.000 2.749 74 T HA 0.377 4.727 4.350 -0.000 0.000 0.287 74 T C -0.840 173.725 174.700 -0.224 0.000 0.970 74 T CA -1.052 60.889 62.100 -0.265 0.000 0.980 74 T CB 2.486 71.136 68.868 -0.364 0.000 0.924 74 T HN 0.020 nan 8.240 nan 0.000 0.456 75 P HA -0.007 nan 4.420 nan 0.000 0.201 75 P C 0.184 177.430 177.300 -0.091 0.000 1.046 75 P CA 1.517 64.539 63.100 -0.130 0.000 0.942 75 P CB -0.053 31.578 31.700 -0.114 0.000 0.733 76 D N -2.764 117.593 120.400 -0.072 0.000 2.842 76 D HA 0.452 5.092 4.640 -0.000 0.000 0.248 76 D C -1.554 174.772 176.300 0.044 0.000 1.140 76 D CA -0.601 53.396 54.000 -0.006 0.000 0.728 76 D CB 0.889 41.690 40.800 0.001 0.000 1.595 76 D HN 0.078 nan 8.370 nan 0.000 0.450 77 V N 2.604 122.564 119.914 0.076 0.000 2.407 77 V HA 0.740 4.860 4.120 -0.000 0.000 0.291 77 V C -2.097 174.044 176.094 0.079 0.000 1.018 77 V CA -1.295 61.053 62.300 0.080 0.000 0.842 77 V CB 1.624 33.505 31.823 0.096 0.000 0.996 77 V HN 0.702 nan 8.190 nan 0.000 0.426 78 P HA 0.132 nan 4.420 nan 0.000 0.268 78 P C -0.112 177.258 177.300 0.117 0.000 1.205 78 P CA -0.163 62.986 63.100 0.083 0.000 0.771 78 P CB 0.897 32.640 31.700 0.072 0.000 0.858 79 E N 1.954 122.230 120.200 0.126 0.000 2.452 79 E HA 0.102 4.451 4.350 -0.000 0.000 0.261 79 E C 0.446 177.167 176.600 0.201 0.000 0.987 79 E CA 0.631 57.150 56.400 0.198 0.000 0.926 79 E CB 0.359 30.124 29.700 0.110 0.000 0.934 79 E HN 0.371 nan 8.360 nan 0.000 0.452 80 R N 2.343 123.018 120.500 0.290 0.000 2.739 80 R HA 0.274 4.614 4.340 -0.000 0.000 0.266 80 R C -2.042 174.387 176.300 0.216 0.000 1.044 80 R CA -0.641 55.592 56.100 0.220 0.000 0.885 80 R CB 0.677 31.048 30.300 0.119 0.000 1.260 80 R HN 0.345 nan 8.270 nan 0.000 0.477 81 I N 4.134 124.830 120.570 0.210 0.000 2.354 81 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 81 I C -0.431 175.774 176.117 0.146 0.000 0.989 81 I CA -0.512 60.890 61.300 0.171 0.000 1.188 81 I CB 1.688 39.831 38.000 0.239 0.000 1.342 81 I HN 0.370 nan 8.210 nan 0.000 0.457 82 I N 7.546 128.139 120.570 0.038 0.000 2.389 82 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 82 I C -0.486 175.689 176.117 0.098 0.000 0.999 82 I CA -0.503 60.801 61.300 0.007 0.000 1.129 82 I CB 1.092 38.904 38.000 -0.312 0.000 1.288 82 I HN 0.324 nan 8.210 nan 0.000 0.444 83 L N 5.773 127.129 121.223 0.222 0.000 2.386 83 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 83 L C 0.314 177.283 176.870 0.164 0.000 0.993 83 L CA -0.726 54.220 54.840 0.176 0.000 0.819 83 L CB 1.586 43.761 42.059 0.193 0.000 1.294 83 L HN 0.636 nan 8.230 nan 0.000 0.414 84 N N 1.422 120.185 118.700 0.104 0.000 2.705 84 N HA -0.139 4.601 4.740 -0.000 0.000 0.255 84 N C -2.471 173.104 175.510 0.108 0.000 1.008 84 N CA -0.357 52.743 53.050 0.084 0.000 0.742 84 N CB -1.009 37.520 38.487 0.070 0.000 0.906 84 N HN 0.404 nan 8.380 nan 0.000 0.541 85 P HA 0.220 nan 4.420 nan 0.000 0.275 85 P C -0.428 176.906 177.300 0.056 0.000 1.228 85 P CA -0.031 63.117 63.100 0.079 0.000 0.786 85 P CB 1.533 33.202 31.700 -0.052 0.000 0.927 86 V N 4.144 124.106 119.914 0.080 0.000 2.612 86 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 86 V C 0.290 176.418 176.094 0.057 0.000 1.059 86 V CA -0.471 61.863 62.300 0.056 0.000 0.886 86 V CB 1.712 33.574 31.823 0.065 0.000 1.007 86 V HN 0.441 nan 8.190 nan 0.000 0.426 87 I N 2.985 123.571 120.570 0.027 0.000 2.648 87 I HA 0.729 4.899 4.170 -0.000 0.000 0.304 87 I C -0.144 175.987 176.117 0.023 0.000 1.009 87 I CA -0.326 60.989 61.300 0.025 0.000 1.114 87 I CB 2.567 40.568 38.000 0.001 0.000 1.293 87 I HN 0.552 nan 8.210 nan 0.000 0.449 88 T N 4.468 119.039 114.554 0.028 0.000 3.011 88 T HA 0.341 4.691 4.350 -0.000 0.000 0.303 88 T C -2.652 172.058 174.700 0.017 0.000 0.997 88 T CA -1.108 61.005 62.100 0.021 0.000 1.007 88 T CB 1.998 70.883 68.868 0.029 0.000 1.017 88 T HN 0.198 nan 8.240 nan 0.000 0.443 89 P HA 0.318 nan 4.420 nan 0.000 0.271 89 P C 0.151 177.456 177.300 0.009 0.000 1.218 89 P CA -0.268 62.834 63.100 0.003 0.000 0.780 89 P CB 0.746 32.443 31.700 -0.005 0.000 0.901 90 L N -0.032 121.197 121.223 0.009 0.000 2.672 90 L HA 0.239 4.579 4.340 -0.000 0.000 0.236 90 L C 1.043 177.918 176.870 0.009 0.000 1.092 90 L CA 0.573 55.421 54.840 0.013 0.000 0.887 90 L CB 0.413 42.483 42.059 0.019 0.000 1.168 90 L HN 0.399 nan 8.230 nan 0.000 0.502 91 T N -1.778 112.779 114.554 0.005 0.000 2.864 91 T HA 0.271 4.621 4.350 -0.000 0.000 0.299 91 T C -0.035 174.665 174.700 -0.001 0.000 1.166 91 T CA -0.528 61.574 62.100 0.003 0.000 1.007 91 T CB 1.814 70.685 68.868 0.005 0.000 1.219 91 T HN -0.247 nan 8.240 nan 0.000 0.506 92 K N 1.268 121.668 120.400 -0.000 0.000 2.374 92 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 92 K C -0.218 176.380 176.600 -0.003 0.000 1.023 92 K CA 0.015 56.300 56.287 -0.003 0.000 1.103 92 K CB 0.161 32.660 32.500 -0.002 0.000 0.848 92 K HN 0.567 nan 8.250 nan 0.000 0.528 93 D N 1.865 122.264 120.400 -0.000 0.000 2.372 93 D HA 0.024 4.663 4.640 -0.000 0.000 0.243 93 D C 0.450 176.748 176.300 -0.002 0.000 1.121 93 D CA 0.556 54.557 54.000 0.003 0.000 0.898 93 D CB 1.374 42.179 40.800 0.007 0.000 1.202 93 D HN 0.114 nan 8.370 nan 0.000 0.428 94 T N -1.904 112.650 114.554 0.001 0.000 2.908 94 T HA 0.623 4.972 4.350 -0.000 0.000 0.290 94 T C -0.371 174.333 174.700 0.007 0.000 1.034 94 T CA -0.849 61.246 62.100 -0.008 0.000 1.010 94 T CB 1.439 70.297 68.868 -0.018 0.000 1.068 94 T HN 0.058 nan 8.240 nan 0.000 0.481 95 S N 0.963 116.662 115.700 -0.002 0.000 2.659 95 S HA 0.684 5.154 4.470 -0.000 0.000 0.312 95 S C 0.521 175.122 174.600 0.002 0.000 1.114 95 S CA -0.886 57.335 58.200 0.034 0.000 1.063 95 S CB 1.247 64.482 63.200 0.060 0.000 0.996 95 S HN 1.163 nan 8.310 nan 0.000 0.478 96 G N 1.373 110.179 108.800 0.010 0.000 2.569 96 G HA2 0.639 4.598 3.960 -0.000 0.000 0.249 96 G HA3 0.639 4.598 3.960 -0.000 0.000 0.249 96 G C -1.020 173.839 174.900 -0.069 0.000 1.216 96 G CA -0.064 44.899 45.100 -0.227 0.000 0.845 96 G HN 0.543 nan 8.290 nan 0.000 0.568 97 F N -0.884 118.726 119.950 -0.567 0.000 2.704 97 F HA 0.332 4.859 4.527 -0.000 0.000 0.312 97 F C -1.691 173.971 175.800 -0.231 0.000 1.108 97 F CA -1.117 56.783 58.000 -0.166 0.000 1.005 97 F CB 1.341 40.280 39.000 -0.101 0.000 1.277 97 F HN 0.518 nan 8.300 nan 0.000 0.445 98 W N 4.943 126.329 121.300 0.144 0.000 2.367 98 W HA 0.442 5.102 4.660 -0.000 0.000 0.329 98 W C -0.215 176.411 176.519 0.179 0.000 1.066 98 W CA -0.187 57.258 57.345 0.167 0.000 1.435 98 W CB 0.659 30.171 29.460 0.087 0.000 1.296 98 W HN 0.305 nan 8.180 nan 0.000 0.401 99 E N 1.434 121.687 120.200 0.089 0.000 2.283 99 E HA 0.666 5.016 4.350 -0.000 0.000 0.267 99 E C 0.269 176.602 176.600 -0.445 0.000 1.045 99 E CA -0.638 55.629 56.400 -0.222 0.000 0.884 99 E CB 1.400 30.834 29.700 -0.443 0.000 1.106 99 E HN 0.483 nan 8.360 nan 0.000 0.408 100 G N 0.603 109.187 108.800 -0.359 0.000 2.732 100 G HA2 0.368 4.328 3.960 -0.000 0.000 0.295 100 G HA3 0.368 4.328 3.960 -0.000 0.000 0.295 100 G C -1.308 173.587 174.900 -0.008 0.000 1.456 100 G CA -0.400 44.607 45.100 -0.154 0.000 1.050 100 G HN 0.600 nan 8.290 nan 0.000 0.525 101 C N 3.684 123.174 119.300 0.317 0.000 2.365 101 C HA 0.494 4.954 4.460 -0.000 0.000 0.351 101 C C 1.988 177.150 174.990 0.288 0.000 1.240 101 C CA -0.703 58.583 59.018 0.446 0.000 2.062 101 C CB 0.027 28.166 27.740 0.665 0.000 2.387 101 C HN 0.770 nan 8.230 nan 0.000 0.537 102 L N 3.400 124.753 121.223 0.217 0.000 2.131 102 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 102 L C 2.473 179.419 176.870 0.127 0.000 1.092 102 L CA 1.384 56.304 54.840 0.133 0.000 0.759 102 L CB -0.249 41.855 42.059 0.075 0.000 0.903 102 L HN 0.803 nan 8.230 nan 0.000 0.435 103 S N -1.249 114.539 115.700 0.147 0.000 2.522 103 S HA 0.025 4.494 4.470 -0.000 0.000 0.227 103 S C 0.803 175.487 174.600 0.140 0.000 0.986 103 S CA 0.298 58.569 58.200 0.119 0.000 0.929 103 S CB 0.251 63.519 63.200 0.114 0.000 0.769 103 S HN 0.114 nan 8.310 nan 0.000 0.529 104 V N 4.145 124.179 119.914 0.201 0.000 2.320 104 V HA 0.253 4.373 4.120 -0.000 0.000 0.257 104 V C -2.503 173.714 176.094 0.206 0.000 0.996 104 V CA -2.000 60.421 62.300 0.202 0.000 0.928 104 V CB 0.564 32.545 31.823 0.265 0.000 1.169 104 V HN 0.158 nan 8.190 nan 0.000 0.475 105 P HA 0.129 nan 4.420 nan 0.000 0.265 105 P C 0.967 178.353 177.300 0.143 0.000 1.193 105 P CA 1.272 64.455 63.100 0.138 0.000 0.765 105 P CB 1.135 32.904 31.700 0.115 0.000 0.823 106 G N 2.170 111.052 108.800 0.137 0.000 2.153 106 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 106 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 106 G C -0.047 174.932 174.900 0.133 0.000 0.994 106 G CA 0.241 45.433 45.100 0.153 0.000 0.698 106 G HN 0.549 nan 8.290 nan 0.000 0.521 107 M N -1.041 118.616 119.600 0.095 0.000 2.378 107 M HA 0.562 5.042 4.480 -0.000 0.000 0.289 107 M C -0.021 176.402 176.300 0.206 0.000 1.136 107 M CA -0.689 54.624 55.300 0.022 0.000 0.917 107 M CB 2.410 34.911 32.600 -0.165 0.000 1.669 107 M HN 0.107 nan 8.290 nan 0.000 0.461 108 R N 0.283 120.922 120.500 0.231 0.000 2.778 108 R HA 0.895 5.235 4.340 -0.000 0.000 0.277 108 R C -0.454 176.245 176.300 0.665 0.000 0.977 108 R CA -0.861 55.459 56.100 0.365 0.000 0.950 108 R CB 2.502 32.995 30.300 0.322 0.000 1.165 108 R HN 0.916 nan 8.270 nan 0.000 0.474 109 G N 0.727 109.881 108.800 0.589 0.000 2.667 109 G HA2 0.281 4.241 3.960 -0.000 0.000 0.298 109 G HA3 0.281 4.241 3.960 -0.000 0.000 0.298 109 G C -2.057 172.832 174.900 -0.019 0.000 1.377 109 G CA -0.438 44.987 45.100 0.541 0.000 0.964 109 G HN 0.452 nan 8.290 nan 0.000 0.493 110 Y N 2.021 121.908 120.300 -0.689 0.000 2.393 110 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 110 Y C -0.295 175.377 175.900 -0.381 0.000 1.029 110 Y CA -0.177 57.351 58.100 -0.954 0.000 1.239 110 Y CB 1.051 38.769 38.460 -1.236 0.000 1.170 110 Y HN 0.300 nan 8.280 nan 0.000 0.515 111 V N 6.456 125.944 119.914 -0.710 0.000 2.577 111 V HA 0.303 4.422 4.120 -0.000 0.000 0.303 111 V C -0.886 174.908 176.094 -0.501 0.000 1.042 111 V CA -1.201 60.832 62.300 -0.446 0.000 0.872 111 V CB 1.813 33.524 31.823 -0.188 0.000 0.998 111 V HN 0.669 nan 8.190 nan 0.000 0.423 112 E N 4.436 124.413 120.200 -0.372 0.000 2.134 112 E HA 0.661 5.011 4.350 -0.000 0.000 0.278 112 E C -0.731 175.781 176.600 -0.146 0.000 0.959 112 E CA -0.629 55.618 56.400 -0.256 0.000 0.783 112 E CB 2.029 31.626 29.700 -0.173 0.000 1.095 112 E HN 0.530 nan 8.360 nan 0.000 0.399 113 R N 2.878 123.308 120.500 -0.117 0.000 2.854 113 R HA 0.432 4.772 4.340 -0.000 0.000 0.271 113 R C -2.588 173.674 176.300 -0.064 0.000 0.994 113 R CA -2.225 53.822 56.100 -0.088 0.000 0.945 113 R CB 1.234 31.475 30.300 -0.097 0.000 1.194 113 R HN 0.308 nan 8.270 nan 0.000 0.476 114 P HA -0.010 nan 4.420 nan 0.000 0.269 114 P C -0.437 176.840 177.300 -0.038 0.000 1.217 114 P CA 0.088 63.167 63.100 -0.035 0.000 0.783 114 P CB 0.503 32.186 31.700 -0.028 0.000 0.898 115 N N -0.924 117.761 118.700 -0.024 0.000 2.177 115 N HA 0.077 4.817 4.740 -0.000 0.000 0.218 115 N C -0.275 175.224 175.510 -0.018 0.000 1.182 115 N CA -0.056 52.980 53.050 -0.025 0.000 0.882 115 N CB 0.290 38.773 38.487 -0.006 0.000 1.052 115 N HN 0.300 nan 8.380 nan 0.000 0.519 116 Q N 0.905 120.698 119.800 -0.012 0.000 2.295 116 Q HA 0.455 4.794 4.340 -0.000 0.000 0.259 116 Q C -1.494 174.509 176.000 0.004 0.000 0.966 116 Q CA -0.614 55.189 55.803 -0.001 0.000 0.763 116 Q CB 1.878 30.620 28.738 0.007 0.000 1.283 116 Q HN 0.480 nan 8.270 nan 0.000 0.445 117 I N -0.873 119.704 120.570 0.011 0.000 2.828 117 I HA 0.674 4.844 4.170 -0.000 0.000 0.302 117 I C -1.062 175.085 176.117 0.051 0.000 1.101 117 I CA -1.265 60.049 61.300 0.024 0.000 1.031 117 I CB 2.384 40.393 38.000 0.015 0.000 1.231 117 I HN 0.397 nan 8.210 nan 0.000 0.427 118 R N 5.612 126.148 120.500 0.061 0.000 2.239 118 R HA 0.613 4.953 4.340 -0.000 0.000 0.332 118 R C -1.278 175.092 176.300 0.117 0.000 0.988 118 R CA -0.546 55.611 56.100 0.094 0.000 0.859 118 R CB 1.229 31.577 30.300 0.080 0.000 1.148 118 R HN 0.921 nan 8.270 nan 0.000 0.482 119 M N 3.553 123.256 119.600 0.173 0.000 2.472 119 M HA 0.321 4.801 4.480 -0.000 0.000 0.331 119 M C -1.287 175.288 176.300 0.458 0.000 1.170 119 M CA -0.392 55.030 55.300 0.203 0.000 1.009 119 M CB 1.890 34.502 32.600 0.021 0.000 1.672 119 M HN 0.614 nan 8.290 nan 0.000 0.453 120 Q N 4.606 124.665 119.800 0.431 0.000 2.292 120 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 120 Q C -1.678 174.639 176.000 0.528 0.000 1.024 120 Q CA -0.554 55.511 55.803 0.436 0.000 0.768 120 Q CB 1.749 30.602 28.738 0.191 0.000 1.250 120 Q HN 0.852 nan 8.270 nan 0.000 0.447 121 W N 1.909 123.268 121.300 0.098 0.000 3.689 121 W HA 0.819 5.479 4.660 -0.000 0.000 0.381 121 W C -1.360 175.268 176.519 0.182 0.000 1.098 121 W CA -1.141 56.259 57.345 0.091 0.000 1.068 121 W CB 1.383 30.850 29.460 0.012 0.000 1.581 121 W HN 0.455 nan 8.180 nan 0.000 0.618 122 M N 2.700 122.473 119.600 0.288 0.000 2.426 122 M HA 0.154 4.634 4.480 -0.000 0.000 0.289 122 M C -1.978 174.502 176.300 0.301 0.000 1.168 122 M CA -0.544 54.842 55.300 0.144 0.000 0.933 122 M CB 1.816 34.459 32.600 0.071 0.000 1.750 122 M HN 0.648 nan 8.290 nan 0.000 0.494 123 D N 2.175 122.749 120.400 0.290 0.000 2.440 123 D HA 0.289 4.929 4.640 -0.000 0.000 0.258 123 D C 0.334 176.766 176.300 0.220 0.000 1.092 123 D CA -0.293 53.896 54.000 0.316 0.000 1.016 123 D CB 0.631 41.665 40.800 0.390 0.000 1.141 123 D HN 0.676 nan 8.370 nan 0.000 0.552 124 E N -0.070 120.283 120.200 0.255 0.000 2.284 124 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 124 E C 1.058 177.753 176.600 0.158 0.000 1.008 124 E CA 1.440 58.000 56.400 0.268 0.000 0.829 124 E CB -0.252 29.623 29.700 0.291 0.000 0.744 124 E HN 0.279 nan 8.360 nan 0.000 0.491 125 K N -1.173 119.300 120.400 0.121 0.000 2.379 125 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 125 K C 1.242 177.848 176.600 0.011 0.000 1.031 125 K CA 0.708 57.032 56.287 0.061 0.000 1.037 125 K CB 0.513 33.047 32.500 0.057 0.000 0.824 125 K HN 0.262 nan 8.250 nan 0.000 0.516 126 G N 0.284 109.089 108.800 0.007 0.000 2.179 126 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 126 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 126 G C -0.312 174.521 174.900 -0.112 0.000 0.990 126 G CA -0.414 44.659 45.100 -0.045 0.000 0.646 126 G HN 0.228 nan 8.290 nan 0.000 0.517 127 N N 1.450 120.055 118.700 -0.158 0.000 2.492 127 N HA 0.516 5.256 4.740 -0.000 0.000 0.262 127 N C 0.408 175.589 175.510 -0.548 0.000 1.202 127 N CA 1.013 53.838 53.050 -0.375 0.000 0.926 127 N CB 0.912 39.112 38.487 -0.478 0.000 1.078 127 N HN 0.942 nan 8.380 nan 0.000 0.454 128 Q N 2.431 121.891 119.800 -0.566 0.000 2.307 128 Q HA 0.542 4.882 4.340 -0.000 0.000 0.262 128 Q C -0.811 174.751 176.000 -0.730 0.000 0.961 128 Q CA -0.600 54.902 55.803 -0.501 0.000 0.882 128 Q CB 0.531 29.112 28.738 -0.261 0.000 1.264 128 Q HN 0.537 nan 8.270 nan 0.000 0.446 129 F N 0.653 120.205 119.950 -0.664 0.000 2.518 129 F HA 0.746 5.273 4.527 -0.000 0.000 0.338 129 F C 0.661 176.149 175.800 -0.518 0.000 1.065 129 F CA -0.832 56.704 58.000 -0.775 0.000 1.012 129 F CB 2.131 40.185 39.000 -1.577 0.000 1.297 129 F HN 0.598 nan 8.300 nan 0.000 0.489 130 D N 0.688 121.046 120.400 -0.071 0.000 2.914 130 D HA 0.110 4.750 4.640 -0.000 0.000 0.236 130 D C -1.248 175.151 176.300 0.165 0.000 1.405 130 D CA -0.063 53.990 54.000 0.089 0.000 0.900 130 D CB 0.170 40.992 40.800 0.036 0.000 1.518 130 D HN 0.702 nan 8.370 nan 0.000 0.548 131 E N -0.070 120.319 120.200 0.315 0.000 2.339 131 E HA 0.486 4.836 4.350 -0.000 0.000 0.262 131 E C -0.343 176.401 176.600 0.240 0.000 0.934 131 E CA -1.054 55.507 56.400 0.268 0.000 0.802 131 E CB 2.096 31.991 29.700 0.325 0.000 1.275 131 E HN 0.147 nan 8.360 nan 0.000 0.427 132 T N 1.091 115.742 114.554 0.162 0.000 2.749 132 T HA 0.425 4.775 4.350 -0.000 0.000 0.287 132 T C -0.447 174.312 174.700 0.098 0.000 0.970 132 T CA -0.729 61.441 62.100 0.117 0.000 0.980 132 T CB 0.072 68.988 68.868 0.081 0.000 0.924 132 T HN 0.231 nan 8.240 nan 0.000 0.456 133 I N 4.856 125.473 120.570 0.078 0.000 2.607 133 I HA 0.618 4.787 4.170 -0.000 0.000 0.305 133 I C -0.033 176.079 176.117 -0.009 0.000 0.995 133 I CA -0.717 60.601 61.300 0.030 0.000 1.148 133 I CB 1.702 39.713 38.000 0.019 0.000 1.323 133 I HN 0.827 nan 8.210 nan 0.000 0.461 134 D N 1.486 121.862 120.400 -0.039 0.000 2.596 134 D HA 0.603 5.243 4.640 -0.000 0.000 0.262 134 D C 0.035 176.300 176.300 -0.058 0.000 1.210 134 D CA -0.117 53.859 54.000 -0.039 0.000 0.873 134 D CB 1.359 42.154 40.800 -0.008 0.000 1.408 134 D HN 0.851 nan 8.370 nan 0.000 0.441 135 G N -0.443 108.337 108.800 -0.034 0.000 2.749 135 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.242 135 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.242 135 G C 0.594 175.468 174.900 -0.043 0.000 1.364 135 G CA 0.426 45.523 45.100 -0.005 0.000 0.888 135 G HN 0.837 nan 8.290 nan 0.000 0.566 136 Y N 0.999 121.217 120.300 -0.138 0.000 2.185 136 Y HA -0.362 4.188 4.550 -0.000 0.000 0.268 136 Y C 2.957 178.665 175.900 -0.320 0.000 1.281 136 Y CA 3.365 61.330 58.100 -0.225 0.000 1.101 136 Y CB -0.272 38.091 38.460 -0.161 0.000 0.914 136 Y HN 0.633 nan 8.280 nan 0.000 0.517 137 K N -0.510 119.694 120.400 -0.326 0.000 2.020 137 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 137 K C 2.379 178.496 176.600 -0.806 0.000 1.050 137 K CA 1.456 57.330 56.287 -0.688 0.000 0.929 137 K CB -0.756 31.353 32.500 -0.653 0.000 0.714 137 K HN 0.441 nan 8.250 nan 0.000 0.443 138 A N 1.928 124.459 122.820 -0.482 0.000 1.958 138 A HA -0.208 4.111 4.320 -0.000 0.000 0.221 138 A C 2.126 179.549 177.584 -0.268 0.000 1.178 138 A CA 1.543 53.407 52.037 -0.288 0.000 0.642 138 A CB -0.584 18.325 19.000 -0.153 0.000 0.816 138 A HN 0.159 nan 8.150 nan 0.000 0.453 139 I N -0.358 119.994 120.570 -0.364 0.000 2.113 139 I HA -0.186 3.984 4.170 -0.000 0.000 0.238 139 I C 2.563 178.450 176.117 -0.384 0.000 1.070 139 I CA 1.279 62.346 61.300 -0.387 0.000 1.332 139 I CB -1.643 36.010 38.000 -0.578 0.000 1.044 139 I HN 0.168 nan 8.210 nan 0.000 0.402 140 V N 0.931 120.498 119.914 -0.579 0.000 2.214 140 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 140 V C 2.427 178.488 176.094 -0.055 0.000 1.051 140 V CA 2.090 64.155 62.300 -0.391 0.000 1.003 140 V CB -1.124 30.409 31.823 -0.485 0.000 0.635 140 V HN 0.308 nan 8.190 nan 0.000 0.447 141 Y N 0.122 120.281 120.300 -0.234 0.000 2.062 141 Y HA -0.413 4.137 4.550 -0.000 0.000 0.276 141 Y C 2.928 178.740 175.900 -0.147 0.000 1.189 141 Y CA 1.910 59.889 58.100 -0.201 0.000 1.130 141 Y CB -0.391 37.921 38.460 -0.247 0.000 0.959 141 Y HN 0.368 nan 8.280 nan 0.000 0.499 142 Q N -0.973 118.849 119.800 0.037 0.000 2.084 142 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 142 Q C 2.013 177.992 176.000 -0.035 0.000 0.978 142 Q CA 1.824 57.614 55.803 -0.022 0.000 0.844 142 Q CB -0.402 28.305 28.738 -0.052 0.000 0.898 142 Q HN 0.606 nan 8.270 nan 0.000 0.426 143 H N 0.840 119.841 119.070 -0.115 0.000 2.290 143 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 143 H C 1.928 177.219 175.328 -0.062 0.000 1.087 143 H CA 1.849 57.828 56.048 -0.115 0.000 1.291 143 H CB 0.263 29.947 29.762 -0.130 0.000 1.369 143 H HN 0.119 nan 8.280 nan 0.000 0.492 144 E N 0.024 120.275 120.200 0.085 0.000 2.031 144 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 144 E C 2.665 179.266 176.600 0.002 0.000 0.994 144 E CA 1.075 57.534 56.400 0.099 0.000 0.800 144 E CB -1.271 28.480 29.700 0.084 0.000 0.752 144 E HN 0.539 nan 8.360 nan 0.000 0.447 145 C N 1.831 121.105 119.300 -0.043 0.000 2.403 145 C HA -0.183 4.277 4.460 -0.000 0.000 0.279 145 C C 2.150 177.093 174.990 -0.078 0.000 1.269 145 C CA 1.096 60.077 59.018 -0.061 0.000 1.774 145 C CB -0.911 26.788 27.740 -0.068 0.000 1.993 145 C HN 0.292 nan 8.230 nan 0.000 0.496 146 D N -0.497 119.815 120.400 -0.148 0.000 2.123 146 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 146 D C 2.042 178.217 176.300 -0.209 0.000 0.992 146 D CA 1.262 55.135 54.000 -0.211 0.000 0.833 146 D CB -0.649 39.952 40.800 -0.331 0.000 0.954 146 D HN 0.627 nan 8.370 nan 0.000 0.455 147 H N 0.056 119.035 119.070 -0.152 0.000 2.460 147 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 147 H C 2.172 177.452 175.328 -0.080 0.000 1.103 147 H CA 0.689 56.665 56.048 -0.121 0.000 1.292 147 H CB -0.115 29.575 29.762 -0.120 0.000 1.376 147 H HN 0.248 nan 8.280 nan 0.000 0.531 148 L N 0.097 121.339 121.223 0.033 0.000 2.217 148 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 148 L C 1.645 178.510 176.870 -0.008 0.000 1.107 148 L CA 0.730 55.577 54.840 0.012 0.000 0.783 148 L CB -0.152 41.907 42.059 0.000 0.000 0.919 148 L HN 0.126 nan 8.230 nan 0.000 0.442 149 Q N 0.387 120.169 119.800 -0.031 0.000 2.246 149 Q HA 0.170 4.510 4.340 -0.000 0.000 0.202 149 Q C 1.029 177.004 176.000 -0.042 0.000 0.883 149 Q CA 0.555 56.336 55.803 -0.037 0.000 0.952 149 Q CB 0.788 29.497 28.738 -0.049 0.000 1.078 149 Q HN 0.509 nan 8.270 nan 0.000 0.493 150 G N 1.657 110.437 108.800 -0.034 0.000 2.225 150 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 150 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 150 G C -0.044 174.815 174.900 -0.069 0.000 1.060 150 G CA 0.037 45.118 45.100 -0.032 0.000 0.833 150 G HN 0.330 nan 8.290 nan 0.000 0.498 151 I N -0.092 120.403 120.570 -0.125 0.000 2.498 151 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 151 I C 0.373 176.315 176.117 -0.292 0.000 1.032 151 I CA -1.038 60.157 61.300 -0.175 0.000 1.073 151 I CB 1.843 39.745 38.000 -0.163 0.000 1.251 151 I HN -0.066 nan 8.210 nan 0.000 0.426 152 L N 5.124 126.203 121.223 -0.240 0.000 2.325 152 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 152 L C 0.930 177.660 176.870 -0.234 0.000 1.023 152 L CA -0.812 53.867 54.840 -0.268 0.000 0.811 152 L CB 1.283 43.222 42.059 -0.199 0.000 1.249 152 L HN 0.669 nan 8.230 nan 0.000 0.431 153 Y N 1.840 122.029 120.300 -0.185 0.000 2.219 153 Y HA -0.239 4.311 4.550 -0.000 0.000 0.283 153 Y C 1.671 177.482 175.900 -0.147 0.000 1.191 153 Y CA 1.428 59.463 58.100 -0.109 0.000 1.199 153 Y CB -1.023 37.460 38.460 0.038 0.000 0.972 153 Y HN 0.294 nan 8.280 nan 0.000 0.527 154 V N 1.564 120.957 119.914 -0.868 0.000 2.688 154 V HA -0.290 3.830 4.120 -0.000 0.000 0.256 154 V C 1.617 177.464 176.094 -0.411 0.000 1.084 154 V CA 2.162 63.997 62.300 -0.776 0.000 1.103 154 V CB -0.717 30.656 31.823 -0.751 0.000 0.688 154 V HN 0.484 nan 8.190 nan 0.000 0.480 155 D N 0.010 120.240 120.400 -0.285 0.000 2.312 155 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 155 D C 2.048 178.257 176.300 -0.151 0.000 0.964 155 D CA 0.773 54.658 54.000 -0.192 0.000 0.877 155 D CB -0.092 40.615 40.800 -0.156 0.000 0.924 155 D HN 0.437 nan 8.370 nan 0.000 0.515 156 R N -0.117 120.301 120.500 -0.137 0.000 2.509 156 R HA 0.262 4.602 4.340 -0.000 0.000 0.300 156 R C 0.266 176.506 176.300 -0.100 0.000 0.985 156 R CA -0.295 55.745 56.100 -0.100 0.000 1.092 156 R CB 0.693 30.948 30.300 -0.076 0.000 1.237 156 R HN 0.055 nan 8.270 nan 0.000 0.546 157 L N 2.066 123.208 121.223 -0.136 0.000 2.578 157 L HA -0.096 4.244 4.340 -0.000 0.000 0.279 157 L C 1.783 178.602 176.870 -0.085 0.000 1.227 157 L CA 0.468 55.231 54.840 -0.128 0.000 0.900 157 L CB 0.344 42.264 42.059 -0.232 0.000 1.144 157 L HN 0.157 nan 8.230 nan 0.000 0.496 158 K N 1.738 122.108 120.400 -0.050 0.000 2.001 158 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 158 K C 0.330 176.930 176.600 0.000 0.000 1.048 158 K CA 1.323 57.604 56.287 -0.010 0.000 0.932 158 K CB 0.270 32.804 32.500 0.058 0.000 0.715 158 K HN 0.636 nan 8.250 nan 0.000 0.437 159 D N -1.121 119.288 120.400 0.015 0.000 2.936 159 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 159 D C 0.278 176.603 176.300 0.042 0.000 1.248 159 D CA -0.245 53.769 54.000 0.022 0.000 0.903 159 D CB 1.998 42.817 40.800 0.032 0.000 1.544 159 D HN 0.202 nan 8.370 nan 0.000 0.543 160 T N 0.996 115.574 114.554 0.040 0.000 2.946 160 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 160 T C 1.381 176.191 174.700 0.183 0.000 1.104 160 T CA 1.003 63.159 62.100 0.094 0.000 1.114 160 T CB -0.040 68.873 68.868 0.075 0.000 0.867 160 T HN 0.380 nan 8.240 nan 0.000 0.513 161 K N 0.933 121.412 120.400 0.132 0.000 2.097 161 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 161 K C 0.907 177.624 176.600 0.196 0.000 1.050 161 K CA 0.727 57.098 56.287 0.139 0.000 0.938 161 K CB -0.323 32.233 32.500 0.093 0.000 0.718 161 K HN 0.396 nan 8.250 nan 0.000 0.442 162 L N 2.030 123.366 121.223 0.189 0.000 2.423 162 L HA 0.208 4.547 4.340 -0.000 0.000 0.249 162 L C -0.774 176.323 176.870 0.379 0.000 1.276 162 L CA -0.486 54.501 54.840 0.245 0.000 1.199 162 L CB -0.424 41.646 42.059 0.018 0.000 1.407 162 L HN 0.027 nan 8.230 nan 0.000 0.410 163 F N 0.634 120.736 119.950 0.253 0.000 2.651 163 F HA 0.679 5.205 4.527 -0.000 0.000 0.327 163 F C -0.321 175.583 175.800 0.174 0.000 1.133 163 F CA -0.600 57.544 58.000 0.241 0.000 1.076 163 F CB 1.013 40.086 39.000 0.123 0.000 1.315 163 F HN 0.132 nan 8.300 nan 0.000 0.499 164 G N 3.066 111.711 108.800 -0.258 0.000 2.489 164 G HA2 0.468 4.428 3.960 -0.000 0.000 0.305 164 G HA3 0.468 4.428 3.960 -0.000 0.000 0.305 164 G C -2.085 172.583 174.900 -0.386 0.000 1.311 164 G CA -0.827 44.044 45.100 -0.381 0.000 0.813 164 G HN 0.444 nan 8.290 nan 0.000 0.480 165 F N 1.102 120.974 119.950 -0.131 0.000 2.412 165 F HA 0.302 4.829 4.527 -0.000 0.000 0.348 165 F C 1.812 177.580 175.800 -0.052 0.000 1.102 165 F CA -0.271 57.684 58.000 -0.076 0.000 1.196 165 F CB 1.155 40.116 39.000 -0.065 0.000 1.144 165 F HN 0.532 nan 8.300 nan 0.000 0.541 166 N N 1.619 120.404 118.700 0.140 0.000 2.036 166 N HA -0.273 4.467 4.740 -0.000 0.000 0.195 166 N C 2.153 177.689 175.510 0.044 0.000 1.037 166 N CA 1.349 54.432 53.050 0.056 0.000 0.855 166 N CB -0.252 38.268 38.487 0.054 0.000 1.033 166 N HN 0.812 nan 8.380 nan 0.000 0.423 167 E N 0.922 121.166 120.200 0.073 0.000 2.136 167 E HA -0.285 4.065 4.350 -0.000 0.000 0.208 167 E C 1.975 178.578 176.600 0.006 0.000 1.035 167 E CA 2.240 58.655 56.400 0.025 0.000 0.838 167 E CB -1.626 28.076 29.700 0.004 0.000 0.748 167 E HN 0.699 nan 8.360 nan 0.000 0.459 168 T N -2.864 111.709 114.554 0.031 0.000 3.040 168 T HA 0.385 4.735 4.350 -0.000 0.000 0.250 168 T C 1.929 176.621 174.700 -0.013 0.000 1.058 168 T CA 0.459 62.564 62.100 0.009 0.000 0.988 168 T CB 0.137 69.020 68.868 0.024 0.000 0.993 168 T HN 0.311 nan 8.240 nan 0.000 0.519 169 L N 0.851 122.053 121.223 -0.035 0.000 2.341 169 L HA 0.166 4.506 4.340 -0.000 0.000 0.214 169 L C 1.151 177.931 176.870 -0.149 0.000 1.115 169 L CA 0.819 55.589 54.840 -0.117 0.000 0.820 169 L CB -0.065 41.874 42.059 -0.200 0.000 0.944 169 L HN 0.239 nan 8.230 nan 0.000 0.452 170 D N -0.100 120.236 120.400 -0.108 0.000 2.538 170 D HA 0.167 4.807 4.640 -0.000 0.000 0.234 170 D C 0.295 176.553 176.300 -0.071 0.000 1.191 170 D CA 0.309 54.248 54.000 -0.101 0.000 0.828 170 D CB 0.606 41.358 40.800 -0.079 0.000 0.981 170 D HN 0.080 nan 8.370 nan 0.000 0.490 171 S N 0.000 115.661 115.700 -0.065 0.000 2.498 171 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 171 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 171 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517