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 2fia_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIRVADEKE LPMILQFLTE VKAYMDVVGI TQWTKDYPSQ GDIQEDITKK DATA SEQUENCE RLYLLVHEEM IFSMATFCME QEQDFVWLKR FATSPNYIAK GYGSLLFHEL DATA SEQUENCE EKRAVWEGRR KMYAQTNHTN HRMIRFFESK GFTKIHESLQ MNRLDFGSFY DATA SEQUENCE LYVKELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 K N 1.732 122.195 120.400 0.105 0.000 2.270 2 K HA 1.034 5.353 4.320 -0.001 0.000 0.248 2 K C -0.630 176.007 176.600 0.062 0.000 1.076 2 K CA -0.454 55.865 56.287 0.053 0.000 0.957 2 K CB 0.974 33.498 32.500 0.040 0.000 1.400 2 K HN 0.658 nan 8.250 nan 0.000 0.573 3 I N 1.810 122.413 120.570 0.055 0.000 2.404 3 I HA 0.592 4.762 4.170 -0.001 0.000 0.293 3 I C -0.066 176.117 176.117 0.110 0.000 0.992 3 I CA -0.775 60.572 61.300 0.078 0.000 1.149 3 I CB 1.668 39.702 38.000 0.057 0.000 1.315 3 I HN 0.844 nan 8.210 nan 0.000 0.446 4 R N 3.556 124.134 120.500 0.131 0.000 2.728 4 R HA 0.605 4.945 4.340 -0.001 0.000 0.274 4 R C -1.606 174.713 176.300 0.031 0.000 1.030 4 R CA -1.057 55.110 56.100 0.112 0.000 0.876 4 R CB 0.750 31.075 30.300 0.041 0.000 1.259 4 R HN 0.149 nan 8.270 nan 0.000 0.468 5 V N 0.951 120.803 119.914 -0.105 0.000 2.999 5 V HA 0.369 4.489 4.120 -0.001 0.000 0.307 5 V C 0.702 176.706 176.094 -0.150 0.000 1.084 5 V CA 0.155 62.286 62.300 -0.281 0.000 1.155 5 V CB 0.997 32.640 31.823 -0.300 0.000 0.975 5 V HN 0.875 nan 8.190 nan 0.000 0.490 6 A N 2.996 125.725 122.820 -0.152 0.000 2.331 6 A HA 0.432 4.751 4.320 -0.001 0.000 0.283 6 A C -0.088 177.443 177.584 -0.087 0.000 1.142 6 A CA -0.647 51.329 52.037 -0.102 0.000 0.812 6 A CB 0.075 19.020 19.000 -0.093 0.000 1.074 6 A HN 0.860 nan 8.150 nan 0.000 0.497 7 D N 1.489 121.847 120.400 -0.070 0.000 2.264 7 D HA 0.126 4.765 4.640 -0.001 0.000 0.249 7 D C 0.833 177.102 176.300 -0.051 0.000 1.070 7 D CA -0.082 53.883 54.000 -0.057 0.000 0.912 7 D CB 1.421 42.191 40.800 -0.049 0.000 1.193 7 D HN 0.709 nan 8.370 nan 0.000 0.427 8 E N 1.264 121.438 120.200 -0.044 0.000 2.253 8 E HA -0.243 4.106 4.350 -0.001 0.000 0.202 8 E C 1.392 177.971 176.600 -0.034 0.000 1.014 8 E CA 1.536 57.914 56.400 -0.037 0.000 0.823 8 E CB 0.035 29.717 29.700 -0.031 0.000 0.736 8 E HN 0.444 nan 8.360 nan 0.000 0.478 9 K N -0.233 120.147 120.400 -0.034 0.000 2.504 9 K HA -0.034 4.286 4.320 -0.001 0.000 0.195 9 K C 0.778 177.359 176.600 -0.033 0.000 1.036 9 K CA 0.976 57.245 56.287 -0.031 0.000 0.984 9 K CB 0.154 32.636 32.500 -0.030 0.000 0.788 9 K HN 0.098 nan 8.250 nan 0.000 0.488 10 E N 1.023 121.200 120.200 -0.039 0.000 2.496 10 E HA 0.113 4.463 4.350 -0.001 0.000 0.200 10 E C 0.261 176.839 176.600 -0.035 0.000 1.016 10 E CA -0.138 56.237 56.400 -0.043 0.000 0.962 10 E CB 0.429 30.093 29.700 -0.059 0.000 1.071 10 E HN 0.269 nan 8.360 nan 0.000 0.457 11 L N -0.647 120.559 121.223 -0.027 0.000 3.110 11 L HA 0.331 4.671 4.340 -0.001 0.000 0.266 11 L C -2.136 174.727 176.870 -0.011 0.000 1.257 11 L CA -1.210 53.617 54.840 -0.021 0.000 1.038 11 L CB 0.065 42.108 42.059 -0.027 0.000 1.395 11 L HN -0.120 nan 8.230 nan 0.000 0.566 12 P HA -0.382 nan 4.420 nan 0.000 0.271 12 P C 1.389 178.694 177.300 0.008 0.000 1.272 12 P CA 1.624 64.724 63.100 -0.001 0.000 1.296 12 P CB -0.010 31.684 31.700 -0.011 0.000 0.698 13 M N -1.306 118.294 119.600 0.000 0.000 2.190 13 M HA -0.258 4.221 4.480 -0.001 0.000 0.252 13 M C 2.118 178.446 176.300 0.047 0.000 1.076 13 M CA 2.652 57.959 55.300 0.012 0.000 1.079 13 M CB -0.966 31.615 32.600 -0.031 0.000 1.303 13 M HN 0.380 nan 8.290 nan 0.000 0.412 14 I N -2.161 118.417 120.570 0.013 0.000 2.493 14 I HA -0.187 3.983 4.170 -0.001 0.000 0.254 14 I C 2.031 178.214 176.117 0.110 0.000 1.160 14 I CA 1.226 62.549 61.300 0.038 0.000 1.445 14 I CB -0.310 37.670 38.000 -0.033 0.000 1.086 14 I HN 0.192 nan 8.210 nan 0.000 0.433 15 L N 1.043 122.304 121.223 0.062 0.000 2.109 15 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 15 L C 2.657 179.576 176.870 0.082 0.000 1.086 15 L CA 1.633 56.506 54.840 0.054 0.000 0.760 15 L CB -0.858 41.214 42.059 0.022 0.000 0.910 15 L HN 0.315 nan 8.230 nan 0.000 0.437 16 Q N -0.881 118.976 119.800 0.093 0.000 2.020 16 Q HA -0.268 4.072 4.340 -0.001 0.000 0.202 16 Q C 2.189 178.272 176.000 0.138 0.000 0.982 16 Q CA 2.066 57.927 55.803 0.097 0.000 0.838 16 Q CB -0.591 28.200 28.738 0.088 0.000 0.899 16 Q HN 0.422 nan 8.270 nan 0.000 0.423 17 F N 0.125 120.092 119.950 0.029 0.000 2.091 17 F HA -0.231 4.296 4.527 -0.001 0.000 0.299 17 F C 1.682 177.528 175.800 0.077 0.000 1.103 17 F CA 1.624 59.654 58.000 0.049 0.000 1.228 17 F CB -0.292 38.733 39.000 0.041 0.000 0.984 17 F HN 0.138 nan 8.300 nan 0.000 0.477 18 L N -0.476 120.884 121.223 0.229 0.000 2.127 18 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 18 L C 2.258 179.173 176.870 0.075 0.000 1.089 18 L CA 1.797 56.715 54.840 0.130 0.000 0.757 18 L CB -0.913 41.195 42.059 0.081 0.000 0.899 18 L HN 0.236 nan 8.230 nan 0.000 0.434 19 T N -1.362 113.224 114.554 0.054 0.000 2.857 19 T HA -0.148 4.202 4.350 -0.001 0.000 0.266 19 T C 1.699 176.412 174.700 0.021 0.000 1.048 19 T CA 0.979 63.108 62.100 0.048 0.000 1.139 19 T CB -0.017 68.877 68.868 0.044 0.000 0.874 19 T HN 0.277 nan 8.240 nan 0.000 0.455 20 E N 0.578 120.761 120.200 -0.028 0.000 2.085 20 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 20 E C 2.253 178.812 176.600 -0.069 0.000 0.994 20 E CA 0.845 57.209 56.400 -0.059 0.000 0.801 20 E CB -0.291 29.345 29.700 -0.107 0.000 0.743 20 E HN 0.182 nan 8.360 nan 0.000 0.453 21 V N 0.938 120.766 119.914 -0.144 0.000 2.427 21 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 21 V C 1.933 178.071 176.094 0.073 0.000 1.051 21 V CA 1.680 63.922 62.300 -0.098 0.000 1.048 21 V CB -0.299 31.425 31.823 -0.164 0.000 0.666 21 V HN 0.203 nan 8.190 nan 0.000 0.456 22 K N 0.203 120.684 120.400 0.135 0.000 2.057 22 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 22 K C 2.339 178.984 176.600 0.075 0.000 1.050 22 K CA 1.326 57.708 56.287 0.159 0.000 0.935 22 K CB -0.391 32.233 32.500 0.207 0.000 0.715 22 K HN 0.456 nan 8.250 nan 0.000 0.439 23 A N 1.111 123.968 122.820 0.062 0.000 1.883 23 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 23 A C 2.100 179.699 177.584 0.025 0.000 1.186 23 A CA 1.563 53.621 52.037 0.035 0.000 0.624 23 A CB -0.929 18.090 19.000 0.032 0.000 0.822 23 A HN 0.451 nan 8.150 nan 0.000 0.444 24 Y N -0.071 120.180 120.300 -0.083 0.000 2.081 24 Y HA -0.278 4.272 4.550 -0.001 0.000 0.280 24 Y C 2.390 178.215 175.900 -0.126 0.000 1.163 24 Y CA 2.437 60.472 58.100 -0.108 0.000 1.135 24 Y CB -0.412 37.968 38.460 -0.134 0.000 0.970 24 Y HN 0.289 nan 8.280 nan 0.000 0.498 25 M N 0.213 119.773 119.600 -0.067 0.000 2.108 25 M HA -0.224 4.255 4.480 -0.001 0.000 0.261 25 M C 1.546 177.680 176.300 -0.277 0.000 1.066 25 M CA 2.519 57.681 55.300 -0.231 0.000 1.107 25 M CB -0.371 32.125 32.600 -0.173 0.000 1.356 25 M HN 0.596 nan 8.290 nan 0.000 0.406 26 D N -1.343 118.950 120.400 -0.178 0.000 2.367 26 D HA -0.027 4.613 4.640 -0.001 0.000 0.207 26 D C 1.442 177.649 176.300 -0.156 0.000 1.034 26 D CA 0.240 54.143 54.000 -0.162 0.000 0.861 26 D CB -0.132 40.613 40.800 -0.092 0.000 0.943 26 D HN 0.104 nan 8.370 nan 0.000 0.515 27 V N 0.444 120.256 119.914 -0.169 0.000 2.307 27 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 27 V C 2.525 178.481 176.094 -0.230 0.000 1.045 27 V CA 1.239 63.438 62.300 -0.169 0.000 1.024 27 V CB -0.258 31.475 31.823 -0.150 0.000 0.651 27 V HN 0.214 nan 8.190 nan 0.000 0.449 28 V N 0.310 120.008 119.914 -0.360 0.000 2.594 28 V HA -0.019 4.100 4.120 -0.001 0.000 0.253 28 V C 1.810 177.743 176.094 -0.268 0.000 1.069 28 V CA 1.771 63.840 62.300 -0.385 0.000 1.082 28 V CB -0.781 30.665 31.823 -0.629 0.000 0.680 28 V HN 0.846 nan 8.190 nan 0.000 0.469 29 G N -0.061 108.590 108.800 -0.248 0.000 2.130 29 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 29 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 29 G C -0.058 174.688 174.900 -0.257 0.000 0.999 29 G CA -0.058 44.916 45.100 -0.210 0.000 0.686 29 G HN 0.462 nan 8.290 nan 0.000 0.515 30 I N 2.301 122.686 120.570 -0.308 0.000 2.352 30 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 30 I C 1.041 176.880 176.117 -0.463 0.000 1.036 30 I CA 0.166 61.242 61.300 -0.374 0.000 1.336 30 I CB 1.400 39.182 38.000 -0.364 0.000 1.407 30 I HN 0.240 nan 8.210 nan 0.000 0.497 31 T N 2.610 116.790 114.554 -0.624 0.000 3.145 31 T HA 0.339 4.688 4.350 -0.001 0.000 0.348 31 T C -0.001 174.046 174.700 -1.088 0.000 1.299 31 T CA -0.467 60.992 62.100 -1.069 0.000 1.037 31 T CB 1.292 69.506 68.868 -1.090 0.000 1.122 31 T HN 0.749 nan 8.240 nan 0.000 0.600 32 Q N 2.083 121.497 119.800 -0.643 0.000 2.361 32 Q HA 0.325 4.665 4.340 -0.001 0.000 0.182 32 Q C -0.547 175.780 176.000 0.545 0.000 0.650 32 Q CA -0.392 55.372 55.803 -0.065 0.000 0.842 32 Q CB 0.797 29.360 28.738 -0.292 0.000 1.211 32 Q HN 0.611 nan 8.270 nan 0.000 0.502 33 W N 1.708 123.175 121.300 0.278 0.000 2.415 33 W HA 0.530 5.190 4.660 -0.000 0.000 0.355 33 W C 0.285 177.031 176.519 0.377 0.000 1.161 33 W CA -0.207 57.367 57.345 0.382 0.000 1.315 33 W CB 0.769 30.375 29.460 0.244 0.000 1.261 33 W HN 0.288 nan 8.180 nan 0.000 0.636 34 T N -2.647 112.250 114.554 0.572 0.000 2.742 34 T HA 0.306 4.656 4.350 -0.001 0.000 0.282 34 T C 0.979 175.823 174.700 0.240 0.000 1.025 34 T CA -0.773 61.556 62.100 0.381 0.000 1.020 34 T CB 2.230 71.278 68.868 0.299 0.000 1.317 34 T HN 0.403 nan 8.240 nan 0.000 0.538 35 K N 0.061 120.563 120.400 0.169 0.000 2.034 35 K HA -0.205 4.115 4.320 -0.001 0.000 0.214 35 K C 0.998 177.647 176.600 0.082 0.000 1.051 35 K CA 2.487 58.838 56.287 0.106 0.000 0.931 35 K CB -0.339 32.210 32.500 0.082 0.000 0.715 35 K HN 0.613 nan 8.250 nan 0.000 0.446 36 D N -1.922 118.537 120.400 0.097 0.000 2.367 36 D HA -0.031 4.608 4.640 -0.001 0.000 0.207 36 D C -0.332 176.031 176.300 0.105 0.000 1.034 36 D CA 0.347 54.392 54.000 0.075 0.000 0.861 36 D CB 0.309 41.149 40.800 0.068 0.000 0.943 36 D HN 0.168 nan 8.370 nan 0.000 0.515 37 Y N 1.184 121.481 120.300 -0.005 0.000 2.346 37 Y HA 0.359 4.908 4.550 -0.001 0.000 0.332 37 Y C -2.785 173.000 175.900 -0.192 0.000 0.985 37 Y CA -2.541 55.516 58.100 -0.072 0.000 1.112 37 Y CB 2.190 40.640 38.460 -0.018 0.000 1.170 37 Y HN -0.265 nan 8.280 nan 0.000 0.447 38 P HA 0.208 nan 4.420 nan 0.000 0.276 38 P C -1.044 176.041 177.300 -0.358 0.000 1.230 38 P CA 0.044 62.628 63.100 -0.861 0.000 0.776 38 P CB 1.103 32.242 31.700 -0.935 0.000 0.888 39 S N 1.393 116.956 115.700 -0.227 0.000 2.704 39 S HA 0.278 4.747 4.470 -0.001 0.000 0.305 39 S C 1.248 175.786 174.600 -0.103 0.000 1.107 39 S CA -0.644 57.490 58.200 -0.110 0.000 0.993 39 S CB 1.153 64.326 63.200 -0.045 0.000 1.110 39 S HN 0.451 nan 8.310 nan 0.000 0.534 40 Q N 0.678 120.441 119.800 -0.062 0.000 2.096 40 Q HA -0.159 4.181 4.340 -0.001 0.000 0.208 40 Q C 2.119 178.090 176.000 -0.050 0.000 0.993 40 Q CA 2.228 58.001 55.803 -0.050 0.000 0.862 40 Q CB -1.227 27.493 28.738 -0.030 0.000 0.915 40 Q HN 0.999 nan 8.270 nan 0.000 0.416 41 G N 0.706 109.482 108.800 -0.040 0.000 2.469 41 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.219 41 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.219 41 G C 0.987 175.861 174.900 -0.042 0.000 1.150 41 G CA 1.244 46.325 45.100 -0.032 0.000 0.763 41 G HN 0.427 nan 8.290 nan 0.000 0.561 42 D N 0.929 121.289 120.400 -0.067 0.000 2.084 42 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 42 D C 2.679 178.929 176.300 -0.084 0.000 0.990 42 D CA 1.528 55.475 54.000 -0.088 0.000 0.826 42 D CB -0.228 40.459 40.800 -0.187 0.000 0.971 42 D HN 0.475 nan 8.370 nan 0.000 0.453 43 I N -0.616 119.896 120.570 -0.096 0.000 2.617 43 I HA -0.101 4.069 4.170 -0.001 0.000 0.256 43 I C 2.147 178.234 176.117 -0.050 0.000 1.167 43 I CA 0.870 62.126 61.300 -0.074 0.000 1.469 43 I CB -1.060 36.894 38.000 -0.077 0.000 1.098 43 I HN -0.066 nan 8.210 nan 0.000 0.436 44 Q N 1.516 121.289 119.800 -0.045 0.000 2.030 44 Q HA -0.277 4.063 4.340 -0.001 0.000 0.204 44 Q C 2.292 178.274 176.000 -0.030 0.000 0.986 44 Q CA 2.525 58.307 55.803 -0.035 0.000 0.843 44 Q CB -0.164 28.556 28.738 -0.030 0.000 0.904 44 Q HN 0.644 nan 8.270 nan 0.000 0.420 45 E N 0.283 120.467 120.200 -0.028 0.000 2.097 45 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 45 E C 1.123 177.714 176.600 -0.016 0.000 1.000 45 E CA 1.716 58.104 56.400 -0.020 0.000 0.804 45 E CB 0.081 29.771 29.700 -0.016 0.000 0.740 45 E HN 0.313 nan 8.360 nan 0.000 0.454 46 D N 0.051 120.440 120.400 -0.017 0.000 2.149 46 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 46 D C 1.966 178.251 176.300 -0.025 0.000 0.972 46 D CA 0.823 54.819 54.000 -0.006 0.000 0.835 46 D CB -0.098 40.706 40.800 0.007 0.000 0.966 46 D HN 0.316 nan 8.370 nan 0.000 0.476 47 I N 0.677 121.224 120.570 -0.038 0.000 2.113 47 I HA -0.259 3.911 4.170 -0.001 0.000 0.238 47 I C 2.312 178.401 176.117 -0.047 0.000 1.070 47 I CA 1.126 62.394 61.300 -0.054 0.000 1.332 47 I CB -0.560 37.410 38.000 -0.052 0.000 1.044 47 I HN -0.052 nan 8.210 nan 0.000 0.402 48 T N 0.727 115.260 114.554 -0.034 0.000 2.653 48 T HA -0.271 4.078 4.350 -0.001 0.000 0.267 48 T C 1.567 176.253 174.700 -0.022 0.000 1.037 48 T CA 1.586 63.670 62.100 -0.026 0.000 1.159 48 T CB -0.248 68.608 68.868 -0.020 0.000 0.859 48 T HN 0.291 nan 8.240 nan 0.000 0.449 49 K N 0.533 120.923 120.400 -0.018 0.000 2.504 49 K HA 0.165 4.485 4.320 -0.001 0.000 0.199 49 K C 0.151 176.746 176.600 -0.009 0.000 1.028 49 K CA -0.058 56.225 56.287 -0.007 0.000 1.164 49 K CB 0.195 32.698 32.500 0.005 0.000 0.877 49 K HN 0.253 nan 8.250 nan 0.000 0.508 50 K N 0.338 120.715 120.400 -0.038 0.000 3.257 50 K HA -0.240 4.080 4.320 -0.001 0.000 0.270 50 K C 0.574 177.131 176.600 -0.071 0.000 0.984 50 K CA 0.421 56.666 56.287 -0.070 0.000 0.739 50 K CB -0.801 31.678 32.500 -0.035 0.000 1.351 50 K HN 0.202 nan 8.250 nan 0.000 0.463 51 R N -0.169 120.288 120.500 -0.071 0.000 2.492 51 R HA 0.260 4.599 4.340 -0.001 0.000 0.219 51 R C -0.088 176.269 176.300 0.095 0.000 0.886 51 R CA -0.222 55.915 56.100 0.061 0.000 1.003 51 R CB 0.596 30.939 30.300 0.072 0.000 1.345 51 R HN 0.257 nan 8.270 nan 0.000 0.631 52 L N 2.432 123.618 121.223 -0.061 0.000 2.265 52 L HA 0.427 4.767 4.340 -0.001 0.000 0.289 52 L C -1.388 175.406 176.870 -0.126 0.000 1.033 52 L CA -0.735 54.114 54.840 0.014 0.000 0.814 52 L CB 0.665 42.718 42.059 -0.009 0.000 1.203 52 L HN 0.022 nan 8.230 nan 0.000 0.423 53 Y N 4.534 124.872 120.300 0.063 0.000 2.453 53 Y HA 0.542 5.091 4.550 -0.001 0.000 0.326 53 Y C -0.305 175.598 175.900 0.006 0.000 1.186 53 Y CA -0.679 57.437 58.100 0.026 0.000 1.200 53 Y CB 1.498 39.963 38.460 0.008 0.000 1.247 53 Y HN 0.369 nan 8.280 nan 0.000 0.482 54 L N 2.326 123.627 121.223 0.130 0.000 2.381 54 L HA 0.421 4.761 4.340 -0.001 0.000 0.268 54 L C -0.898 176.013 176.870 0.068 0.000 0.997 54 L CA -0.771 54.089 54.840 0.033 0.000 0.818 54 L CB 1.980 44.006 42.059 -0.055 0.000 1.310 54 L HN 0.541 nan 8.230 nan 0.000 0.416 55 L N 3.986 125.253 121.223 0.074 0.000 2.261 55 L HA 0.695 5.035 4.340 -0.001 0.000 0.289 55 L C -0.950 176.002 176.870 0.137 0.000 1.059 55 L CA -0.265 54.648 54.840 0.122 0.000 0.816 55 L CB 1.232 43.390 42.059 0.166 0.000 1.191 55 L HN 0.489 nan 8.230 nan 0.000 0.431 56 V N 5.051 125.046 119.914 0.136 0.000 3.120 56 V HA 0.566 4.685 4.120 -0.001 0.000 0.303 56 V C -1.654 174.527 176.094 0.145 0.000 1.238 56 V CA -0.531 61.768 62.300 -0.003 0.000 1.008 56 V CB 2.476 34.245 31.823 -0.090 0.000 1.064 56 V HN 0.818 nan 8.190 nan 0.000 0.434 57 H N 3.499 122.531 119.070 -0.062 0.000 2.947 57 H HA 0.587 5.143 4.556 -0.001 0.000 0.354 57 H C 0.133 175.434 175.328 -0.044 0.000 1.085 57 H CA 1.066 57.135 56.048 0.034 0.000 1.253 57 H CB 2.086 31.975 29.762 0.212 0.000 1.757 57 H HN 1.368 nan 8.280 nan 0.000 0.523 58 E N 3.055 122.908 120.200 -0.579 0.000 3.357 58 E HA -0.345 4.005 4.350 -0.001 0.000 0.416 58 E C 0.302 176.798 176.600 -0.174 0.000 1.565 58 E CA 2.097 58.297 56.400 -0.332 0.000 1.422 58 E CB -1.483 28.073 29.700 -0.240 0.000 1.536 58 E HN 0.816 nan 8.360 nan 0.000 0.459 59 E N 0.001 120.130 120.200 -0.117 0.000 2.496 59 E HA 0.484 4.833 4.350 -0.001 0.000 0.200 59 E C 0.259 176.786 176.600 -0.122 0.000 1.016 59 E CA 0.190 56.531 56.400 -0.099 0.000 0.962 59 E CB 0.190 29.855 29.700 -0.058 0.000 1.071 59 E HN 0.484 nan 8.360 nan 0.000 0.457 60 M N 1.767 121.247 119.600 -0.200 0.000 2.043 60 M HA 0.376 4.856 4.480 -0.001 0.000 0.322 60 M C -1.322 174.597 176.300 -0.636 0.000 0.962 60 M CA -0.494 54.605 55.300 -0.336 0.000 0.927 60 M CB 0.718 33.117 32.600 -0.336 0.000 1.466 60 M HN -0.088 nan 8.290 nan 0.000 0.412 61 I N 5.698 126.011 120.570 -0.428 0.000 2.436 61 I HA 0.052 4.222 4.170 -0.001 0.000 0.289 61 I C -0.120 175.759 176.117 -0.397 0.000 1.083 61 I CA 0.045 61.077 61.300 -0.446 0.000 1.372 61 I CB 0.526 38.242 38.000 -0.473 0.000 1.408 61 I HN 0.764 nan 8.210 nan 0.000 0.516 62 F N 2.937 122.834 119.950 -0.090 0.000 2.262 62 F HA 0.095 4.621 4.527 -0.001 0.000 0.292 62 F C 1.367 177.303 175.800 0.227 0.000 1.081 62 F CA 0.344 58.322 58.000 -0.037 0.000 1.355 62 F CB -0.079 38.851 39.000 -0.116 0.000 1.069 62 F HN 0.441 nan 8.300 nan 0.000 0.506 63 S N -0.334 115.525 115.700 0.264 0.000 2.550 63 S HA 0.717 5.187 4.470 -0.001 0.000 0.270 63 S C -1.059 173.585 174.600 0.074 0.000 1.145 63 S CA -0.833 57.541 58.200 0.289 0.000 0.852 63 S CB 1.260 64.688 63.200 0.380 0.000 1.119 63 S HN 0.181 nan 8.310 nan 0.000 0.465 64 M N 2.617 122.312 119.600 0.160 0.000 2.575 64 M HA 0.968 5.447 4.480 -0.001 0.000 0.284 64 M C -1.579 174.954 176.300 0.389 0.000 1.253 64 M CA -0.815 54.566 55.300 0.134 0.000 0.861 64 M CB 1.821 34.353 32.600 -0.113 0.000 1.733 64 M HN 0.947 nan 8.290 nan 0.000 0.462 65 A N 1.135 124.157 122.820 0.336 0.000 2.565 65 A HA 0.624 4.944 4.320 -0.001 0.000 0.298 65 A C -0.984 176.814 177.584 0.357 0.000 1.062 65 A CA -0.353 51.924 52.037 0.400 0.000 0.723 65 A CB 1.539 20.720 19.000 0.302 0.000 1.282 65 A HN 0.980 nan 8.150 nan 0.000 0.400 66 T N 0.679 115.451 114.554 0.363 0.000 2.767 66 T HA 0.621 4.971 4.350 -0.001 0.000 0.288 66 T C -1.226 173.760 174.700 0.477 0.000 0.963 66 T CA -0.209 62.109 62.100 0.364 0.000 1.019 66 T CB 0.031 69.041 68.868 0.238 0.000 0.923 66 T HN 0.899 nan 8.240 nan 0.000 0.468 67 F N 5.322 125.457 119.950 0.308 0.000 2.403 67 F HA 0.513 5.040 4.527 -0.001 0.000 0.355 67 F C -0.437 175.521 175.800 0.264 0.000 1.119 67 F CA -1.620 56.536 58.000 0.260 0.000 1.007 67 F CB 0.538 39.635 39.000 0.161 0.000 1.194 67 F HN 0.654 nan 8.300 nan 0.000 0.443 68 C N 7.450 126.752 119.300 0.003 0.000 2.256 68 C HA 0.528 4.988 4.460 -0.001 0.000 0.333 68 C C 0.270 175.176 174.990 -0.141 0.000 1.183 68 C CA -0.658 58.377 59.018 0.030 0.000 1.692 68 C CB -1.018 26.830 27.740 0.180 0.000 2.274 68 C HN 0.805 nan 8.230 nan 0.000 0.509 69 M N 3.651 123.189 119.600 -0.104 0.000 2.227 69 M HA 0.378 4.858 4.480 -0.001 0.000 0.335 69 M C -0.339 175.917 176.300 -0.074 0.000 1.053 69 M CA 0.290 55.513 55.300 -0.128 0.000 0.973 69 M CB 0.735 33.308 32.600 -0.045 0.000 1.623 69 M HN 0.603 nan 8.290 nan 0.000 0.434 70 E N 2.851 122.966 120.200 -0.143 0.000 2.244 70 E HA 0.212 4.561 4.350 -0.001 0.000 0.266 70 E C -0.941 175.594 176.600 -0.109 0.000 0.914 70 E CA -0.741 55.591 56.400 -0.115 0.000 0.794 70 E CB 1.664 31.274 29.700 -0.151 0.000 1.210 70 E HN 0.611 nan 8.360 nan 0.000 0.414 71 Q N 3.000 122.764 119.800 -0.060 0.000 2.320 71 Q HA -0.146 4.193 4.340 -0.001 0.000 0.311 71 Q C -0.294 175.672 176.000 -0.055 0.000 1.083 71 Q CA 0.629 56.407 55.803 -0.042 0.000 1.001 71 Q CB 0.064 28.790 28.738 -0.020 0.000 1.074 71 Q HN 0.443 nan 8.270 nan 0.000 0.379 72 E N 1.168 121.339 120.200 -0.048 0.000 2.269 72 E HA -0.213 4.137 4.350 -0.001 0.000 0.223 72 E C -0.618 175.941 176.600 -0.068 0.000 1.244 72 E CA 0.889 57.264 56.400 -0.042 0.000 0.713 72 E CB -0.773 28.916 29.700 -0.018 0.000 1.178 72 E HN 0.720 nan 8.360 nan 0.000 0.370 73 Q N -0.439 119.277 119.800 -0.139 0.000 2.297 73 Q HA 0.256 4.595 4.340 -0.001 0.000 0.269 73 Q C 0.853 176.722 176.000 -0.219 0.000 1.051 73 Q CA -0.500 55.156 55.803 -0.245 0.000 0.869 73 Q CB 1.370 29.773 28.738 -0.558 0.000 1.346 73 Q HN 0.001 nan 8.270 nan 0.000 0.457 74 D N -0.387 119.915 120.400 -0.163 0.000 2.333 74 D HA 0.059 4.698 4.640 -0.001 0.000 0.208 74 D C -0.170 176.155 176.300 0.042 0.000 0.984 74 D CA 0.520 54.532 54.000 0.020 0.000 0.873 74 D CB 0.395 41.314 40.800 0.199 0.000 0.935 74 D HN 0.320 nan 8.370 nan 0.000 0.521 75 F N -1.099 118.869 119.950 0.030 0.000 2.675 75 F HA 0.659 5.185 4.527 -0.001 0.000 0.324 75 F C -0.866 174.926 175.800 -0.012 0.000 1.106 75 F CA -1.508 56.492 58.000 0.001 0.000 0.970 75 F CB 0.767 39.841 39.000 0.124 0.000 1.385 75 F HN -0.228 nan 8.300 nan 0.000 0.489 76 V N -2.764 117.263 119.914 0.189 0.000 3.130 76 V HA 0.647 4.767 4.120 -0.001 0.000 0.310 76 V C -2.189 173.998 176.094 0.155 0.000 1.158 76 V CA -1.270 61.038 62.300 0.014 0.000 1.029 76 V CB 1.898 33.449 31.823 -0.454 0.000 1.057 76 V HN 0.969 nan 8.190 nan 0.000 0.436 77 W N 2.121 123.437 121.300 0.026 0.000 2.554 77 W HA 0.737 5.397 4.660 -0.000 0.000 0.324 77 W C -0.827 175.776 176.519 0.139 0.000 1.018 77 W CA -0.418 57.034 57.345 0.178 0.000 1.243 77 W CB 2.112 31.706 29.460 0.223 0.000 1.345 77 W HN 0.681 nan 8.180 nan 0.000 0.441 78 L N 5.828 127.317 121.223 0.443 0.000 2.290 78 L HA 0.491 4.831 4.340 -0.001 0.000 0.284 78 L C -0.485 176.730 176.870 0.575 0.000 1.078 78 L CA 0.141 55.288 54.840 0.511 0.000 0.815 78 L CB 0.146 42.473 42.059 0.446 0.000 1.162 78 L HN 0.313 nan 8.230 nan 0.000 0.435 79 K N 4.368 125.095 120.400 0.545 0.000 2.477 79 K HA 0.498 4.817 4.320 -0.001 0.000 0.255 79 K C -0.535 176.373 176.600 0.512 0.000 0.952 79 K CA -1.075 55.532 56.287 0.534 0.000 0.826 79 K CB 2.213 34.968 32.500 0.426 0.000 1.331 79 K HN 0.400 nan 8.250 nan 0.000 0.437 80 R N 1.088 121.924 120.500 0.560 0.000 3.301 80 R HA -0.222 4.118 4.340 -0.001 0.000 0.249 80 R C -0.640 176.058 176.300 0.663 0.000 0.964 80 R CA 0.450 56.891 56.100 0.568 0.000 0.653 80 R CB -1.647 28.742 30.300 0.149 0.000 1.043 80 R HN 0.497 nan 8.270 nan 0.000 0.454 81 F N 0.630 120.880 119.950 0.500 0.000 2.438 81 F HA 0.450 4.976 4.527 -0.001 0.000 0.356 81 F C 0.394 176.392 175.800 0.330 0.000 1.099 81 F CA -0.225 57.993 58.000 0.364 0.000 1.185 81 F CB 0.644 39.816 39.000 0.287 0.000 1.115 81 F HN 0.224 nan 8.300 nan 0.000 0.526 82 A N 4.153 127.080 122.820 0.178 0.000 2.566 82 A HA 0.607 4.926 4.320 -0.001 0.000 0.297 82 A C -1.128 176.555 177.584 0.166 0.000 1.059 82 A CA -0.642 51.426 52.037 0.050 0.000 0.691 82 A CB 1.607 20.890 19.000 0.472 0.000 1.282 82 A HN 0.622 nan 8.150 nan 0.000 0.401 83 T N 1.139 115.668 114.554 -0.042 0.000 2.885 83 T HA 0.590 4.939 4.350 -0.001 0.000 0.285 83 T C 0.406 175.122 174.700 0.026 0.000 1.019 83 T CA -0.181 62.007 62.100 0.146 0.000 1.010 83 T CB 1.575 70.437 68.868 -0.011 0.000 1.022 83 T HN 1.133 nan 8.240 nan 0.000 0.466 84 S N 2.483 118.334 115.700 0.252 0.000 2.549 84 S HA 0.142 4.612 4.470 -0.001 0.000 0.283 84 S C -1.484 173.052 174.600 -0.107 0.000 1.320 84 S CA -1.165 57.055 58.200 0.034 0.000 1.058 84 S CB 0.394 63.879 63.200 0.475 0.000 0.882 84 S HN 0.353 nan 8.310 nan 0.000 0.498 85 P HA -0.105 nan 4.420 nan 0.000 0.217 85 P C 0.859 177.965 177.300 -0.325 0.000 1.148 85 P CA 1.102 63.900 63.100 -0.504 0.000 0.828 85 P CB -0.057 31.351 31.700 -0.486 0.000 0.783 86 N N -1.593 116.921 118.700 -0.309 0.000 2.364 86 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 86 N C 0.864 175.966 175.510 -0.681 0.000 1.022 86 N CA 1.252 53.992 53.050 -0.515 0.000 0.883 86 N CB -0.572 37.477 38.487 -0.731 0.000 0.965 86 N HN 0.369 nan 8.380 nan 0.000 0.438 87 Y N 0.127 120.376 120.300 -0.084 0.000 2.481 87 Y HA 0.394 4.944 4.550 -0.001 0.000 0.247 87 Y C 1.922 177.670 175.900 -0.254 0.000 1.151 87 Y CA -0.589 57.402 58.100 -0.182 0.000 1.238 87 Y CB 0.033 38.521 38.460 0.047 0.000 1.179 87 Y HN -0.093 nan 8.280 nan 0.000 0.524 88 I N -0.101 120.403 120.570 -0.111 0.000 2.226 88 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 88 I C 2.501 178.548 176.117 -0.115 0.000 1.100 88 I CA 1.452 62.679 61.300 -0.122 0.000 1.374 88 I CB -0.403 37.483 38.000 -0.191 0.000 1.057 88 I HN 0.243 nan 8.210 nan 0.000 0.413 89 A N 0.799 123.533 122.820 -0.143 0.000 2.019 89 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 89 A C 2.236 179.743 177.584 -0.129 0.000 1.164 89 A CA 1.575 53.543 52.037 -0.116 0.000 0.644 89 A CB -0.387 18.544 19.000 -0.116 0.000 0.805 89 A HN 0.360 nan 8.150 nan 0.000 0.449 90 K N -1.769 118.487 120.400 -0.239 0.000 2.365 90 K HA 0.215 4.534 4.320 -0.001 0.000 0.197 90 K C 0.965 177.474 176.600 -0.152 0.000 1.042 90 K CA 0.530 56.634 56.287 -0.306 0.000 0.987 90 K CB -0.007 32.044 32.500 -0.748 0.000 0.779 90 K HN 0.670 nan 8.250 nan 0.000 0.484 91 G N 0.756 109.508 108.800 -0.080 0.000 2.204 91 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 91 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 91 G C 0.220 175.307 174.900 0.310 0.000 1.062 91 G CA -0.140 45.033 45.100 0.122 0.000 0.798 91 G HN 0.148 nan 8.290 nan 0.000 0.496 92 Y N 0.224 120.601 120.300 0.129 0.000 2.263 92 Y HA 0.051 4.601 4.550 -0.001 0.000 0.292 92 Y C 2.877 178.911 175.900 0.225 0.000 1.130 92 Y CA 1.202 59.382 58.100 0.133 0.000 1.179 92 Y CB -1.080 37.433 38.460 0.088 0.000 0.998 92 Y HN 0.315 nan 8.280 nan 0.000 0.532 93 G N -0.954 108.073 108.800 0.379 0.000 2.505 93 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.220 93 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.220 93 G C 2.152 177.433 174.900 0.637 0.000 1.145 93 G CA 1.500 46.844 45.100 0.408 0.000 0.761 93 G HN 0.392 nan 8.290 nan 0.000 0.571 94 S N -0.231 115.817 115.700 0.580 0.000 2.383 94 S HA 0.044 4.514 4.470 -0.001 0.000 0.227 94 S C 2.411 177.359 174.600 0.580 0.000 1.026 94 S CA 0.804 59.392 58.200 0.646 0.000 0.981 94 S CB -0.196 63.311 63.200 0.511 0.000 0.818 94 S HN 0.373 nan 8.310 nan 0.000 0.472 95 L N 0.695 122.167 121.223 0.414 0.000 1.976 95 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 95 L C 2.395 179.395 176.870 0.218 0.000 1.071 95 L CA 1.023 56.026 54.840 0.271 0.000 0.746 95 L CB -0.684 41.457 42.059 0.137 0.000 0.890 95 L HN 0.320 nan 8.230 nan 0.000 0.432 96 L N -0.331 121.031 121.223 0.232 0.000 2.043 96 L HA -0.279 4.061 4.340 -0.001 0.000 0.212 96 L C 2.377 179.264 176.870 0.027 0.000 1.075 96 L CA 1.802 56.726 54.840 0.140 0.000 0.752 96 L CB -0.778 41.432 42.059 0.252 0.000 0.891 96 L HN 0.173 nan 8.230 nan 0.000 0.432 97 F N -0.283 119.665 119.950 -0.003 0.000 2.075 97 F HA -0.251 4.275 4.527 -0.001 0.000 0.297 97 F C 2.618 178.302 175.800 -0.192 0.000 1.113 97 F CA 2.086 59.983 58.000 -0.172 0.000 1.218 97 F CB -0.603 38.406 39.000 0.015 0.000 0.984 97 F HN 0.260 nan 8.300 nan 0.000 0.472 98 H N -0.468 118.539 119.070 -0.106 0.000 2.457 98 H HA -0.107 4.448 4.556 -0.001 0.000 0.294 98 H C 2.024 177.159 175.328 -0.322 0.000 1.064 98 H CA 1.521 57.420 56.048 -0.249 0.000 1.330 98 H CB -0.235 29.533 29.762 0.011 0.000 1.395 98 H HN 0.426 nan 8.280 nan 0.000 0.541 99 E N 1.418 121.518 120.200 -0.166 0.000 2.047 99 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 99 E C 2.349 178.689 176.600 -0.433 0.000 0.987 99 E CA 0.707 56.974 56.400 -0.221 0.000 0.799 99 E CB -0.443 29.168 29.700 -0.149 0.000 0.752 99 E HN 0.347 nan 8.360 nan 0.000 0.449 100 L N 0.589 121.429 121.223 -0.639 0.000 2.083 100 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 100 L C 2.766 179.105 176.870 -0.885 0.000 1.083 100 L CA 1.825 56.036 54.840 -1.048 0.000 0.752 100 L CB -0.599 40.607 42.059 -1.422 0.000 0.899 100 L HN 0.343 nan 8.230 nan 0.000 0.433 101 E N 0.771 120.507 120.200 -0.773 0.000 2.077 101 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 101 E C 2.156 178.469 176.600 -0.478 0.000 0.989 101 E CA 1.292 57.350 56.400 -0.569 0.000 0.800 101 E CB 0.128 29.407 29.700 -0.701 0.000 0.746 101 E HN 0.367 nan 8.360 nan 0.000 0.452 102 K N 0.119 120.208 120.400 -0.518 0.000 2.032 102 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 102 K C 2.390 178.329 176.600 -1.102 0.000 1.048 102 K CA 1.593 57.458 56.287 -0.703 0.000 0.927 102 K CB -0.086 32.140 32.500 -0.456 0.000 0.712 102 K HN 0.100 nan 8.250 nan 0.000 0.441 103 R N 0.197 120.297 120.500 -0.667 0.000 2.080 103 R HA -0.152 4.187 4.340 -0.001 0.000 0.236 103 R C 2.405 178.572 176.300 -0.221 0.000 1.137 103 R CA 1.496 57.380 56.100 -0.358 0.000 0.943 103 R CB -0.564 29.655 30.300 -0.135 0.000 0.846 103 R HN 0.213 nan 8.270 nan 0.000 0.431 104 A N 0.887 123.639 122.820 -0.114 0.000 1.933 104 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 104 A C 2.449 179.945 177.584 -0.147 0.000 1.175 104 A CA 1.389 53.425 52.037 -0.002 0.000 0.628 104 A CB -0.501 18.579 19.000 0.132 0.000 0.814 104 A HN 0.125 nan 8.150 nan 0.000 0.444 105 V N -0.690 119.004 119.914 -0.367 0.000 2.295 105 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 105 V C 1.920 177.889 176.094 -0.208 0.000 1.049 105 V CA 1.671 63.754 62.300 -0.361 0.000 1.024 105 V CB -0.841 30.681 31.823 -0.503 0.000 0.648 105 V HN 0.940 nan 8.190 nan 0.000 0.447 106 W N -0.929 120.366 121.300 -0.008 0.000 2.862 106 W HA 0.450 5.109 4.660 -0.001 0.000 0.426 106 W C 0.774 177.293 176.519 0.001 0.000 0.950 106 W CA -0.459 56.883 57.345 -0.006 0.000 2.150 106 W CB -0.137 29.318 29.460 -0.008 0.000 1.161 106 W HN 0.203 nan 8.180 nan 0.000 0.696 107 E N 0.851 121.237 120.200 0.310 0.000 2.489 107 E HA 0.080 4.429 4.350 -0.001 0.000 0.193 107 E C 1.838 178.499 176.600 0.102 0.000 1.057 107 E CA 0.654 57.167 56.400 0.189 0.000 0.866 107 E CB 0.135 29.921 29.700 0.143 0.000 0.916 107 E HN 0.544 nan 8.360 nan 0.000 0.500 108 G N 2.143 110.997 108.800 0.090 0.000 2.176 108 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 108 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 108 G C 0.290 175.195 174.900 0.008 0.000 0.979 108 G CA -0.143 44.986 45.100 0.049 0.000 0.641 108 G HN 0.047 nan 8.290 nan 0.000 0.530 109 R N 0.118 120.610 120.500 -0.013 0.000 2.694 109 R HA 0.474 4.814 4.340 -0.001 0.000 0.268 109 R C 1.541 177.815 176.300 -0.043 0.000 1.061 109 R CA 0.157 56.237 56.100 -0.033 0.000 1.133 109 R CB 0.134 30.404 30.300 -0.051 0.000 1.020 109 R HN 0.727 nan 8.270 nan 0.000 0.475 110 R N -0.305 120.173 120.500 -0.036 0.000 2.509 110 R HA 0.342 4.682 4.340 -0.001 0.000 0.297 110 R C -0.256 175.983 176.300 -0.102 0.000 0.951 110 R CA -0.136 55.929 56.100 -0.057 0.000 1.103 110 R CB 0.815 31.096 30.300 -0.031 0.000 1.283 110 R HN 0.261 nan 8.270 nan 0.000 0.534 111 K N 1.295 121.625 120.400 -0.115 0.000 2.501 111 K HA 0.402 4.721 4.320 -0.001 0.000 0.252 111 K C -1.797 174.612 176.600 -0.319 0.000 0.934 111 K CA -0.624 55.503 56.287 -0.265 0.000 0.797 111 K CB 2.856 35.182 32.500 -0.290 0.000 1.270 111 K HN -0.046 nan 8.250 nan 0.000 0.431 112 M N 3.252 122.564 119.600 -0.480 0.000 2.259 112 M HA 0.411 4.890 4.480 -0.001 0.000 0.304 112 M C -1.831 174.149 176.300 -0.533 0.000 1.019 112 M CA -0.685 54.396 55.300 -0.364 0.000 0.922 112 M CB 1.049 33.554 32.600 -0.159 0.000 1.600 112 M HN 0.547 nan 8.290 nan 0.000 0.433 113 Y N 2.676 122.738 120.300 -0.397 0.000 2.387 113 Y HA 0.847 5.397 4.550 -0.001 0.000 0.336 113 Y C 0.050 175.566 175.900 -0.639 0.000 1.067 113 Y CA -0.449 57.181 58.100 -0.784 0.000 1.114 113 Y CB 2.015 39.328 38.460 -1.911 0.000 1.208 113 Y HN 0.778 nan 8.280 nan 0.000 0.458 114 A N 2.284 124.943 122.820 -0.267 0.000 2.593 114 A HA 0.794 5.114 4.320 -0.001 0.000 0.290 114 A C -1.676 175.930 177.584 0.036 0.000 1.126 114 A CA -0.794 51.127 52.037 -0.193 0.000 0.695 114 A CB 2.385 20.931 19.000 -0.756 0.000 1.290 114 A HN 0.653 nan 8.150 nan 0.000 0.414 115 Q N -0.248 119.721 119.800 0.282 0.000 2.309 115 Q HA 0.644 4.983 4.340 -0.001 0.000 0.273 115 Q C -1.317 175.048 176.000 0.608 0.000 1.040 115 Q CA -0.397 55.718 55.803 0.521 0.000 0.834 115 Q CB 2.461 31.558 28.738 0.598 0.000 1.345 115 Q HN 1.058 nan 8.270 nan 0.000 0.414 116 T N -0.498 114.418 114.554 0.603 0.000 2.864 116 T HA 0.431 4.781 4.350 -0.001 0.000 0.299 116 T C -0.525 174.261 174.700 0.144 0.000 1.166 116 T CA -0.933 61.400 62.100 0.389 0.000 1.007 116 T CB 1.290 70.279 68.868 0.201 0.000 1.219 116 T HN 0.589 nan 8.240 nan 0.000 0.506 117 N N 0.609 119.165 118.700 -0.240 0.000 2.479 117 N HA 0.065 4.804 4.740 -0.001 0.000 0.257 117 N C 1.711 176.760 175.510 -0.769 0.000 1.232 117 N CA -0.154 52.380 53.050 -0.861 0.000 0.920 117 N CB 0.507 38.398 38.487 -0.994 0.000 1.105 117 N HN 0.869 nan 8.380 nan 0.000 0.444 118 H N 0.820 119.337 119.070 -0.922 0.000 2.489 118 H HA -0.115 4.440 4.556 -0.001 0.000 0.295 118 H C 0.915 175.852 175.328 -0.652 0.000 1.082 118 H CA 1.796 57.248 56.048 -0.992 0.000 1.295 118 H CB -0.815 28.511 29.762 -0.727 0.000 1.380 118 H HN 0.635 nan 8.280 nan 0.000 0.548 119 T N -1.876 112.042 114.554 -1.060 0.000 3.148 119 T HA -0.060 4.290 4.350 -0.001 0.000 0.253 119 T C 0.972 175.297 174.700 -0.626 0.000 1.134 119 T CA 0.003 61.655 62.100 -0.747 0.000 1.051 119 T CB -0.308 68.168 68.868 -0.654 0.000 0.959 119 T HN 0.141 nan 8.240 nan 0.000 0.525 120 N N 1.278 119.612 118.700 -0.609 0.000 3.083 120 N HA 0.161 4.901 4.740 -0.001 0.000 0.260 120 N C 0.152 175.454 175.510 -0.347 0.000 1.163 120 N CA -0.145 52.656 53.050 -0.414 0.000 1.060 120 N CB 0.074 38.346 38.487 -0.359 0.000 1.345 120 N HN 0.460 nan 8.380 nan 0.000 0.515 121 H N 0.444 119.428 119.070 -0.143 0.000 2.428 121 H HA 0.026 4.582 4.556 -0.001 0.000 0.296 121 H C 2.032 177.307 175.328 -0.088 0.000 1.062 121 H CA 1.082 57.084 56.048 -0.077 0.000 1.350 121 H CB 0.408 30.136 29.762 -0.057 0.000 1.403 121 H HN 0.369 nan 8.280 nan 0.000 0.533 122 R N 0.544 121.037 120.500 -0.011 0.000 2.112 122 R HA -0.222 4.117 4.340 -0.001 0.000 0.242 122 R C 1.857 178.070 176.300 -0.144 0.000 1.137 122 R CA 2.184 58.244 56.100 -0.066 0.000 0.944 122 R CB -0.258 29.985 30.300 -0.095 0.000 0.857 122 R HN 0.282 nan 8.270 nan 0.000 0.435 123 M N 0.487 119.929 119.600 -0.264 0.000 2.349 123 M HA 0.049 4.529 4.480 -0.001 0.000 0.266 123 M C 1.935 177.926 176.300 -0.516 0.000 1.076 123 M CA 1.136 56.138 55.300 -0.496 0.000 1.126 123 M CB -0.051 32.227 32.600 -0.536 0.000 1.392 123 M HN 0.200 nan 8.290 nan 0.000 0.440 124 I N -0.691 119.748 120.570 -0.219 0.000 2.179 124 I HA -0.356 3.813 4.170 -0.001 0.000 0.242 124 I C 2.316 178.402 176.117 -0.051 0.000 1.088 124 I CA 1.339 62.605 61.300 -0.057 0.000 1.357 124 I CB -0.367 37.706 38.000 0.122 0.000 1.051 124 I HN 0.260 nan 8.210 nan 0.000 0.409 125 R N -0.127 120.361 120.500 -0.020 0.000 2.081 125 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 125 R C 2.348 178.619 176.300 -0.048 0.000 1.131 125 R CA 1.710 57.810 56.100 0.001 0.000 0.960 125 R CB -0.572 29.739 30.300 0.018 0.000 0.856 125 R HN 0.241 nan 8.270 nan 0.000 0.436 126 F N 0.956 120.744 119.950 -0.270 0.000 2.043 126 F HA -0.290 4.236 4.527 -0.001 0.000 0.297 126 F C 1.810 177.421 175.800 -0.315 0.000 1.121 126 F CA 1.644 59.442 58.000 -0.336 0.000 1.199 126 F CB -0.266 38.432 39.000 -0.504 0.000 0.968 126 F HN -0.135 nan 8.300 nan 0.000 0.478 127 F N 1.057 120.915 119.950 -0.152 0.000 2.134 127 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 127 F C 2.467 178.182 175.800 -0.143 0.000 1.097 127 F CA 1.564 59.321 58.000 -0.405 0.000 1.264 127 F CB -1.396 37.063 39.000 -0.902 0.000 1.001 127 F HN 0.109 nan 8.300 nan 0.000 0.479 128 E N -0.108 120.136 120.200 0.073 0.000 2.118 128 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 128 E C 2.333 178.971 176.600 0.063 0.000 0.992 128 E CA 1.671 58.149 56.400 0.130 0.000 0.804 128 E CB -0.306 29.468 29.700 0.124 0.000 0.741 128 E HN 0.422 nan 8.360 nan 0.000 0.458 129 S N 0.599 116.273 115.700 -0.044 0.000 2.428 129 S HA -0.043 4.427 4.470 -0.001 0.000 0.230 129 S C 1.612 176.157 174.600 -0.092 0.000 1.014 129 S CA 0.620 58.768 58.200 -0.086 0.000 0.957 129 S CB 0.091 63.194 63.200 -0.162 0.000 0.784 129 S HN -0.030 nan 8.310 nan 0.000 0.499 130 K N 1.169 121.492 120.400 -0.129 0.000 2.458 130 K HA 0.291 4.611 4.320 -0.001 0.000 0.194 130 K C 1.335 178.019 176.600 0.139 0.000 1.024 130 K CA 0.472 56.747 56.287 -0.021 0.000 1.108 130 K CB -0.676 31.706 32.500 -0.198 0.000 0.846 130 K HN 0.622 nan 8.250 nan 0.000 0.518 131 G N 1.082 109.956 108.800 0.124 0.000 2.143 131 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.249 131 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.249 131 G C 0.096 175.038 174.900 0.070 0.000 0.981 131 G CA -0.233 44.912 45.100 0.076 0.000 0.665 131 G HN 0.261 nan 8.290 nan 0.000 0.528 132 F N 0.934 120.922 119.950 0.063 0.000 2.440 132 F HA 0.550 5.076 4.527 -0.001 0.000 0.323 132 F C 1.204 177.127 175.800 0.204 0.000 1.192 132 F CA 0.806 58.873 58.000 0.112 0.000 1.252 132 F CB 1.083 40.143 39.000 0.100 0.000 1.214 132 F HN 0.023 nan 8.300 nan 0.000 0.578 133 T N 0.857 115.671 114.554 0.433 0.000 2.912 133 T HA 0.243 4.592 4.350 -0.001 0.000 0.299 133 T C -0.886 173.935 174.700 0.202 0.000 1.052 133 T CA -1.096 61.189 62.100 0.308 0.000 0.996 133 T CB 1.738 70.681 68.868 0.126 0.000 1.070 133 T HN 0.419 nan 8.240 nan 0.000 0.465 134 K N 2.639 123.021 120.400 -0.029 0.000 2.339 134 K HA 0.381 4.701 4.320 -0.001 0.000 0.286 134 K C 0.660 177.139 176.600 -0.202 0.000 1.050 134 K CA -0.296 55.701 56.287 -0.483 0.000 0.956 134 K CB 0.108 32.287 32.500 -0.536 0.000 0.990 134 K HN 0.728 nan 8.250 nan 0.000 0.475 135 I N -0.027 120.453 120.570 -0.150 0.000 4.439 135 I HA 0.312 4.482 4.170 -0.001 0.000 0.331 135 I C 0.087 176.247 176.117 0.072 0.000 1.345 135 I CA -0.581 60.706 61.300 -0.022 0.000 1.193 135 I CB 0.300 38.316 38.000 0.025 0.000 1.221 135 I HN 0.542 nan 8.210 nan 0.000 0.429 136 H N 1.257 120.268 119.070 -0.098 0.000 3.003 136 H HA 0.481 5.037 4.556 -0.001 0.000 0.327 136 H C -1.507 173.821 175.328 -0.000 0.000 1.353 136 H CA -0.523 55.503 56.048 -0.038 0.000 1.142 136 H CB 2.450 32.215 29.762 0.005 0.000 1.864 136 H HN 0.157 nan 8.280 nan 0.000 0.529 137 E N 1.043 120.980 120.200 -0.439 0.000 2.312 137 E HA 0.498 4.847 4.350 -0.001 0.000 0.267 137 E C -1.254 175.142 176.600 -0.339 0.000 0.894 137 E CA -0.978 55.307 56.400 -0.190 0.000 0.773 137 E CB 2.899 32.556 29.700 -0.073 0.000 1.241 137 E HN 0.592 nan 8.360 nan 0.000 0.432 138 S N 0.935 116.635 115.700 -0.000 0.000 2.595 138 S HA 0.433 4.903 4.470 -0.001 0.000 0.270 138 S C -1.205 173.497 174.600 0.169 0.000 1.145 138 S CA -0.937 57.287 58.200 0.041 0.000 0.825 138 S CB 0.539 63.788 63.200 0.080 0.000 1.107 138 S HN 0.378 nan 8.310 nan 0.000 0.461 139 L N 1.534 122.826 121.223 0.115 0.000 2.421 139 L HA 0.563 4.902 4.340 -0.001 0.000 0.263 139 L C 0.043 176.921 176.870 0.013 0.000 1.122 139 L CA -0.820 54.101 54.840 0.136 0.000 0.804 139 L CB 0.877 42.981 42.059 0.076 0.000 1.150 139 L HN 0.627 nan 8.230 nan 0.000 0.457 140 Q N 2.183 121.939 119.800 -0.072 0.000 2.333 140 Q HA 0.380 4.720 4.340 -0.001 0.000 0.267 140 Q C -0.496 175.392 176.000 -0.188 0.000 1.012 140 Q CA -0.626 55.003 55.803 -0.290 0.000 0.824 140 Q CB 2.526 30.815 28.738 -0.748 0.000 1.290 140 Q HN 0.588 nan 8.270 nan 0.000 0.449 141 M N 2.596 122.088 119.600 -0.180 0.000 2.252 141 M HA -0.075 4.404 4.480 -0.001 0.000 0.329 141 M C -0.224 175.977 176.300 -0.164 0.000 1.101 141 M CA 1.133 56.350 55.300 -0.138 0.000 1.117 141 M CB -0.070 32.459 32.600 -0.119 0.000 1.563 141 M HN 0.803 nan 8.290 nan 0.000 0.445 142 N N 2.018 120.643 118.700 -0.125 0.000 2.714 142 N HA -0.229 4.511 4.740 -0.001 0.000 0.250 142 N C -0.455 174.946 175.510 -0.181 0.000 1.117 142 N CA 0.988 53.962 53.050 -0.126 0.000 0.719 142 N CB -0.778 37.649 38.487 -0.101 0.000 1.081 142 N HN 0.647 nan 8.380 nan 0.000 0.557 143 R N -0.442 119.939 120.500 -0.199 0.000 2.493 143 R HA 0.245 4.584 4.340 -0.001 0.000 0.404 143 R C 0.716 176.920 176.300 -0.159 0.000 0.834 143 R CA -0.178 55.746 56.100 -0.294 0.000 1.056 143 R CB 0.250 30.463 30.300 -0.145 0.000 1.620 143 R HN 0.116 nan 8.270 nan 0.000 0.570 144 L N -0.018 121.139 121.223 -0.110 0.000 2.201 144 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 144 L C 1.101 177.980 176.870 0.015 0.000 1.105 144 L CA 1.070 55.905 54.840 -0.009 0.000 0.775 144 L CB -0.155 41.893 42.059 -0.020 0.000 0.913 144 L HN 0.204 nan 8.230 nan 0.000 0.440 145 D N 0.309 120.661 120.400 -0.079 0.000 2.182 145 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 145 D C 1.859 178.308 176.300 0.248 0.000 0.986 145 D CA 1.357 55.371 54.000 0.024 0.000 0.847 145 D CB -0.143 40.634 40.800 -0.038 0.000 0.942 145 D HN 0.260 nan 8.370 nan 0.000 0.467 146 F N 0.393 120.409 119.950 0.111 0.000 2.780 146 F HA 0.253 4.780 4.527 -0.000 0.000 0.299 146 F C 2.083 177.945 175.800 0.102 0.000 1.146 146 F CA 0.223 58.265 58.000 0.071 0.000 1.428 146 F CB -0.850 38.185 39.000 0.058 0.000 1.115 146 F HN -0.028 nan 8.300 nan 0.000 0.583 147 G N -0.059 108.928 108.800 0.311 0.000 2.527 147 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.268 147 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.268 147 G C 0.090 175.128 174.900 0.230 0.000 1.175 147 G CA -0.117 45.111 45.100 0.213 0.000 0.962 147 G HN 0.240 nan 8.290 nan 0.000 0.560 148 S N 0.486 116.246 115.700 0.101 0.000 2.531 148 S HA 0.568 5.037 4.470 -0.001 0.000 0.279 148 S C -0.296 174.341 174.600 0.061 0.000 1.305 148 S CA 0.081 58.361 58.200 0.132 0.000 1.058 148 S CB 0.106 63.332 63.200 0.044 0.000 0.899 148 S HN 0.468 nan 8.310 nan 0.000 0.493 149 F N 2.766 122.792 119.950 0.128 0.000 2.469 149 F HA 0.456 4.983 4.527 -0.000 0.000 0.332 149 F C -0.322 175.642 175.800 0.273 0.000 1.103 149 F CA -0.913 57.158 58.000 0.118 0.000 0.979 149 F CB 1.029 40.119 39.000 0.151 0.000 1.137 149 F HN 0.415 nan 8.300 nan 0.000 0.463 150 Y N 3.042 123.522 120.300 0.300 0.000 2.334 150 Y HA 0.502 5.051 4.550 -0.001 0.000 0.328 150 Y C -0.298 175.719 175.900 0.196 0.000 1.130 150 Y CA -1.710 56.486 58.100 0.161 0.000 1.163 150 Y CB 1.286 39.827 38.460 0.136 0.000 1.207 150 Y HN 0.342 nan 8.280 nan 0.000 0.471 151 L N 4.183 125.523 121.223 0.194 0.000 2.307 151 L HA 0.550 4.890 4.340 -0.001 0.000 0.284 151 L C -1.800 175.032 176.870 -0.063 0.000 1.023 151 L CA -0.755 54.197 54.840 0.187 0.000 0.810 151 L CB 0.493 42.696 42.059 0.239 0.000 1.231 151 L HN 0.454 nan 8.230 nan 0.000 0.423 152 Y N 3.683 124.058 120.300 0.126 0.000 2.429 152 Y HA 0.690 5.239 4.550 -0.001 0.000 0.342 152 Y C -0.371 175.648 175.900 0.198 0.000 1.004 152 Y CA -0.644 57.542 58.100 0.143 0.000 1.075 152 Y CB 2.252 40.712 38.460 0.001 0.000 1.214 152 Y HN 0.438 nan 8.280 nan 0.000 0.455 153 V N 4.032 124.118 119.914 0.285 0.000 2.735 153 V HA 0.557 4.676 4.120 -0.001 0.000 0.310 153 V C -1.315 174.650 176.094 -0.214 0.000 1.061 153 V CA -0.880 61.394 62.300 -0.044 0.000 0.913 153 V CB 1.846 33.592 31.823 -0.127 0.000 1.005 153 V HN 0.782 nan 8.190 nan 0.000 0.428 154 K N 4.153 124.196 120.400 -0.596 0.000 2.413 154 K HA 0.513 4.832 4.320 -0.001 0.000 0.257 154 K C -0.768 175.573 176.600 -0.432 0.000 0.946 154 K CA -0.611 55.281 56.287 -0.657 0.000 0.823 154 K CB 1.632 33.398 32.500 -1.222 0.000 1.109 154 K HN 0.745 nan 8.250 nan 0.000 0.427 155 E N 3.217 123.250 120.200 -0.277 0.000 2.299 155 E HA 0.110 4.459 4.350 -0.001 0.000 0.272 155 E C -0.705 175.784 176.600 -0.186 0.000 1.043 155 E CA 0.017 56.297 56.400 -0.199 0.000 0.895 155 E CB 0.532 30.155 29.700 -0.127 0.000 1.011 155 E HN 0.421 nan 8.360 nan 0.000 0.432 156 L N 3.731 124.853 121.223 -0.169 0.000 2.305 156 L HA 0.445 4.785 4.340 -0.001 0.000 0.281 156 L C 0.242 177.048 176.870 -0.108 0.000 1.085 156 L CA -0.054 54.697 54.840 -0.149 0.000 0.813 156 L CB 0.972 42.944 42.059 -0.146 0.000 1.157 156 L HN 0.592 nan 8.230 nan 0.000 0.436 157 E N 0.000 120.140 120.200 -0.101 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 157 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 157 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440