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 2zx3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.390 177.584 -0.324 0.000 1.274 1 A CA 0.000 51.761 52.037 -0.460 0.000 0.836 1 A CB 0.000 18.520 19.000 -0.799 0.000 0.831 2 I N 1.421 121.932 120.570 -0.098 0.000 2.474 2 I HA 0.657 4.829 4.170 0.003 0.000 0.294 2 I C 0.385 176.573 176.117 0.119 0.000 1.005 2 I CA -0.405 60.917 61.300 0.037 0.000 1.113 2 I CB 1.623 39.636 38.000 0.022 0.000 1.289 2 I HN 0.670 nan 8.210 nan 0.000 0.436 3 S N 7.258 123.070 115.700 0.187 0.000 2.596 3 S HA 0.675 5.147 4.470 0.003 0.000 0.318 3 S C -0.927 173.746 174.600 0.123 0.000 1.097 3 S CA -0.590 57.713 58.200 0.173 0.000 1.080 3 S CB 0.640 63.971 63.200 0.217 0.000 0.991 3 S HN 0.348 nan 8.310 nan 0.000 0.471 4 I N 4.716 125.341 120.570 0.091 0.000 2.389 4 I HA 0.391 4.563 4.170 0.003 0.000 0.288 4 I C -0.243 175.924 176.117 0.083 0.000 0.999 4 I CA -0.355 60.993 61.300 0.081 0.000 1.129 4 I CB 1.252 39.261 38.000 0.014 0.000 1.288 4 I HN 0.565 nan 8.210 nan 0.000 0.444 5 T N 4.739 119.365 114.554 0.120 0.000 2.881 5 T HA 0.326 4.678 4.350 0.003 0.000 0.291 5 T C -0.105 174.684 174.700 0.148 0.000 0.990 5 T CA -0.317 61.853 62.100 0.118 0.000 0.976 5 T CB 1.209 70.148 68.868 0.119 0.000 0.970 5 T HN 0.536 nan 8.240 nan 0.000 0.438 6 c N 2.644 121.324 118.600 0.134 0.000 2.652 6 c HA 0.256 4.828 4.570 0.003 0.000 0.412 6 c C 1.315 175.471 174.090 0.111 0.000 1.294 6 c CA -0.722 55.696 56.329 0.147 0.000 2.127 6 c CB -0.457 42.195 42.510 0.237 0.000 2.691 6 c HN 0.909 nan 8.230 nan 0.000 0.615 7 E N 0.600 120.749 120.200 -0.086 0.000 2.558 7 E HA 0.275 4.627 4.350 0.003 0.000 0.255 7 E C 1.209 177.904 176.600 0.158 0.000 0.968 7 E CA 1.090 57.482 56.400 -0.014 0.000 0.939 7 E CB -0.060 29.450 29.700 -0.317 0.000 0.921 7 E HN 1.047 nan 8.360 nan 0.000 0.477 8 G N 2.796 111.689 108.800 0.155 0.000 2.213 8 G HA2 -0.256 3.706 3.960 0.003 0.000 0.226 8 G HA3 -0.256 3.706 3.960 0.003 0.000 0.226 8 G C 0.256 175.221 174.900 0.109 0.000 0.992 8 G CA 0.207 45.393 45.100 0.143 0.000 0.632 8 G HN 0.691 nan 8.290 nan 0.000 0.511 9 S N -0.277 115.491 115.700 0.113 0.000 2.768 9 S HA 0.678 5.150 4.470 0.003 0.000 0.300 9 S C -1.196 173.450 174.600 0.076 0.000 1.122 9 S CA -0.316 57.936 58.200 0.087 0.000 0.995 9 S CB 1.361 64.617 63.200 0.092 0.000 1.195 9 S HN 0.205 nan 8.310 nan 0.000 0.547 10 D N 1.122 121.559 120.400 0.061 0.000 2.350 10 D HA 0.561 5.203 4.640 0.003 0.000 0.245 10 D C -0.722 175.612 176.300 0.056 0.000 1.036 10 D CA -0.214 53.817 54.000 0.051 0.000 0.848 10 D CB 1.804 42.622 40.800 0.029 0.000 1.307 10 D HN 0.614 nan 8.370 nan 0.000 0.469 11 A N 1.708 124.563 122.820 0.058 0.000 2.301 11 A HA 0.475 4.797 4.320 0.003 0.000 0.298 11 A C -0.684 176.912 177.584 0.020 0.000 1.185 11 A CA -0.449 51.619 52.037 0.052 0.000 0.830 11 A CB 0.447 19.485 19.000 0.064 0.000 1.112 11 A HN 0.394 nan 8.150 nan 0.000 0.508 12 L N 3.761 124.997 121.223 0.021 0.000 2.318 12 L HA 0.614 4.956 4.340 0.003 0.000 0.277 12 L C -1.516 175.348 176.870 -0.011 0.000 1.008 12 L CA -0.331 54.512 54.840 0.005 0.000 0.846 12 L CB 1.040 43.114 42.059 0.025 0.000 1.220 12 L HN 0.508 nan 8.230 nan 0.000 0.423 13 L N 5.049 126.209 121.223 -0.105 0.000 2.296 13 L HA 0.622 4.964 4.340 0.003 0.000 0.286 13 L C -0.329 176.476 176.870 -0.108 0.000 1.023 13 L CA 0.056 54.733 54.840 -0.271 0.000 0.812 13 L CB 1.696 43.350 42.059 -0.673 0.000 1.223 13 L HN 0.608 nan 8.230 nan 0.000 0.421 14 Q N 2.491 122.342 119.800 0.086 0.000 2.305 14 Q HA 0.563 4.905 4.340 0.003 0.000 0.271 14 Q C -1.575 174.551 176.000 0.210 0.000 1.046 14 Q CA -0.486 55.388 55.803 0.119 0.000 0.798 14 Q CB 2.650 31.444 28.738 0.095 0.000 1.286 14 Q HN 0.558 nan 8.270 nan 0.000 0.435 15 c N 2.207 120.893 118.600 0.144 0.000 2.356 15 c HA 0.251 4.823 4.570 0.003 0.000 0.324 15 c C -0.614 173.523 174.090 0.078 0.000 1.167 15 c CA -1.115 55.294 56.329 0.132 0.000 1.420 15 c CB 0.304 42.900 42.510 0.143 0.000 2.036 15 c HN 0.729 nan 8.230 nan 0.000 0.435 16 D N 2.345 122.783 120.400 0.064 0.000 2.422 16 D HA 0.323 4.965 4.640 0.003 0.000 0.263 16 D C 1.338 177.661 176.300 0.038 0.000 1.334 16 D CA 1.758 55.785 54.000 0.045 0.000 1.105 16 D CB -0.048 40.774 40.800 0.037 0.000 1.107 16 D HN 1.074 nan 8.370 nan 0.000 0.522 17 G N 0.962 109.784 108.800 0.037 0.000 2.253 17 G HA2 -0.229 3.733 3.960 0.003 0.000 0.251 17 G HA3 -0.229 3.733 3.960 0.003 0.000 0.251 17 G C 0.616 175.536 174.900 0.034 0.000 0.998 17 G CA 0.252 45.371 45.100 0.031 0.000 0.621 17 G HN 0.801 nan 8.290 nan 0.000 0.524 18 A N -0.292 122.554 122.820 0.043 0.000 2.517 18 A HA 0.845 5.167 4.320 0.003 0.000 0.280 18 A C 0.284 177.902 177.584 0.056 0.000 1.353 18 A CA 0.031 52.097 52.037 0.047 0.000 0.907 18 A CB 0.673 19.704 19.000 0.051 0.000 1.495 18 A HN 0.354 nan 8.150 nan 0.000 0.506 19 K N 0.126 120.565 120.400 0.065 0.000 2.244 19 K HA 0.534 4.856 4.320 0.003 0.000 0.260 19 K C -1.240 175.429 176.600 0.115 0.000 0.951 19 K CA -0.133 56.198 56.287 0.074 0.000 0.826 19 K CB 1.801 34.338 32.500 0.062 0.000 1.108 19 K HN 0.527 nan 8.250 nan 0.000 0.433 20 I N 2.775 123.410 120.570 0.109 0.000 2.496 20 I HA 0.012 4.184 4.170 0.003 0.000 0.285 20 I C -0.034 176.184 176.117 0.168 0.000 1.080 20 I CA -0.000 61.388 61.300 0.146 0.000 1.404 20 I CB 0.235 38.248 38.000 0.021 0.000 1.403 20 I HN 0.571 nan 8.210 nan 0.000 0.539 21 H N 7.241 126.387 119.070 0.127 0.000 2.727 21 H HA 0.421 4.978 4.556 0.003 0.000 0.330 21 H C -0.884 174.522 175.328 0.131 0.000 0.986 21 H CA -0.747 55.358 56.048 0.095 0.000 1.251 21 H CB 0.829 30.635 29.762 0.074 0.000 1.493 21 H HN 0.324 nan 8.280 nan 0.000 0.515 22 I N 5.955 126.279 120.570 -0.409 0.000 2.396 22 I HA 0.054 4.226 4.170 0.003 0.000 0.289 22 I C 1.101 176.950 176.117 -0.446 0.000 1.056 22 I CA 0.152 61.292 61.300 -0.266 0.000 1.365 22 I CB 1.156 39.071 38.000 -0.141 0.000 1.407 22 I HN 0.814 nan 8.210 nan 0.000 0.509 23 K N 6.002 126.309 120.400 -0.155 0.000 2.166 23 K HA 0.091 4.413 4.320 0.003 0.000 0.201 23 K C 0.181 176.774 176.600 -0.012 0.000 1.052 23 K CA 0.634 56.896 56.287 -0.041 0.000 0.969 23 K CB 0.438 32.981 32.500 0.072 0.000 0.761 23 K HN 0.639 nan 8.250 nan 0.000 0.459 24 R N -1.050 119.452 120.500 0.003 0.000 2.687 24 R HA 0.650 4.992 4.340 0.003 0.000 0.265 24 R C -1.964 174.349 176.300 0.022 0.000 1.048 24 R CA -0.980 55.127 56.100 0.011 0.000 0.884 24 R CB 1.397 31.709 30.300 0.019 0.000 1.258 24 R HN -0.035 nan 8.270 nan 0.000 0.469 25 A N 1.426 124.251 122.820 0.008 0.000 2.547 25 A HA 0.688 5.009 4.320 0.003 0.000 0.297 25 A C -1.776 175.777 177.584 -0.051 0.000 1.056 25 A CA -0.780 51.255 52.037 -0.004 0.000 0.688 25 A CB 2.270 21.282 19.000 0.020 0.000 1.282 25 A HN 0.798 nan 8.150 nan 0.000 0.400 26 N N 0.057 118.695 118.700 -0.104 0.000 2.478 26 N HA 0.443 5.185 4.740 0.003 0.000 0.291 26 N C -1.942 173.392 175.510 -0.294 0.000 1.090 26 N CA -0.246 52.700 53.050 -0.174 0.000 0.911 26 N CB 1.178 39.574 38.487 -0.151 0.000 1.546 26 N HN 0.645 nan 8.380 nan 0.000 0.500 27 Y N 3.942 123.910 120.300 -0.553 0.000 2.385 27 Y HA 0.712 5.264 4.550 0.003 0.000 0.341 27 Y C 0.521 176.139 175.900 -0.469 0.000 0.965 27 Y CA 0.494 58.190 58.100 -0.674 0.000 1.180 27 Y CB 0.279 38.043 38.460 -1.160 0.000 1.139 27 Y HN 0.717 nan 8.280 nan 0.000 0.502 28 G N 5.112 113.312 108.800 -1.000 0.000 2.591 28 G HA2 0.216 4.178 3.960 0.003 0.000 0.104 28 G HA3 0.216 4.178 3.960 0.003 0.000 0.104 28 G C -1.644 172.711 174.900 -0.909 0.000 1.097 28 G CA -0.942 43.654 45.100 -0.839 0.000 1.076 28 G HN 0.636 nan 8.290 nan 0.000 0.485 29 R N 0.140 120.272 120.500 -0.613 0.000 2.522 29 R HA 0.622 4.964 4.340 0.003 0.000 0.273 29 R C -0.177 176.021 176.300 -0.170 0.000 1.133 29 R CA -0.548 55.282 56.100 -0.450 0.000 0.969 29 R CB 1.229 31.416 30.300 -0.188 0.000 1.235 29 R HN 0.524 nan 8.270 nan 0.000 0.433 30 R N 2.025 122.527 120.500 0.004 0.000 2.531 30 R HA 0.220 4.562 4.340 0.003 0.000 0.316 30 R C -0.383 175.986 176.300 0.115 0.000 0.955 30 R CA -0.027 56.104 56.100 0.051 0.000 1.120 30 R CB 1.353 31.675 30.300 0.038 0.000 1.361 30 R HN 0.552 nan 8.270 nan 0.000 0.534 31 Q N -1.268 118.646 119.800 0.190 0.000 2.418 31 Q HA 0.170 4.512 4.340 0.003 0.000 0.282 31 Q C -0.502 175.593 176.000 0.159 0.000 1.044 31 Q CA -0.523 55.368 55.803 0.146 0.000 0.813 31 Q CB 2.185 30.983 28.738 0.100 0.000 1.428 31 Q HN 0.077 nan 8.270 nan 0.000 0.402 32 H N 1.070 120.172 119.070 0.053 0.000 2.428 32 H HA -0.059 4.499 4.556 0.003 0.000 0.296 32 H C 0.648 175.995 175.328 0.032 0.000 1.062 32 H CA 2.070 58.146 56.048 0.048 0.000 1.350 32 H CB 0.662 30.442 29.762 0.029 0.000 1.403 32 H HN 0.612 nan 8.280 nan 0.000 0.533 33 D N 0.021 120.465 120.400 0.075 0.000 2.213 33 D HA -0.019 4.623 4.640 0.003 0.000 0.205 33 D C 0.273 176.515 176.300 -0.096 0.000 0.961 33 D CA 0.343 54.347 54.000 0.007 0.000 0.853 33 D CB -0.087 40.740 40.800 0.046 0.000 0.967 33 D HN 0.119 nan 8.370 nan 0.000 0.496 34 V N 1.604 121.410 119.914 -0.180 0.000 2.540 34 V HA -0.066 4.056 4.120 0.003 0.000 0.297 34 V C 0.951 176.843 176.094 -0.335 0.000 1.024 34 V CA -0.336 61.736 62.300 -0.380 0.000 1.105 34 V CB 0.300 31.635 31.823 -0.814 0.000 0.938 34 V HN 0.405 nan 8.190 nan 0.000 0.482 35 c N 4.195 122.676 118.600 -0.198 0.000 4.056 35 c HA -0.147 4.425 4.570 0.003 0.000 0.302 35 c C 1.757 175.919 174.090 0.120 0.000 1.356 35 c CA 0.897 57.239 56.329 0.022 0.000 2.074 35 c CB -2.617 39.958 42.510 0.107 0.000 1.328 35 c HN 1.167 nan 8.230 nan 0.000 0.684 36 S N -1.979 113.718 115.700 -0.005 0.000 2.523 36 S HA 0.273 4.744 4.470 0.003 0.000 0.217 36 S C 0.301 174.861 174.600 -0.068 0.000 0.996 36 S CA -0.106 58.061 58.200 -0.054 0.000 0.921 36 S CB 0.196 63.308 63.200 -0.147 0.000 0.829 36 S HN 0.647 nan 8.310 nan 0.000 0.495 37 I N 3.325 123.866 120.570 -0.049 0.000 2.618 37 I HA 0.470 4.642 4.170 0.003 0.000 0.284 37 I C 1.335 177.394 176.117 -0.096 0.000 1.146 37 I CA 1.289 62.556 61.300 -0.054 0.000 1.425 37 I CB 0.073 38.054 38.000 -0.031 0.000 1.383 37 I HN 0.527 nan 8.210 nan 0.000 0.562 38 G N 5.624 114.373 108.800 -0.085 0.000 2.155 38 G HA2 -0.232 3.730 3.960 0.003 0.000 0.257 38 G HA3 -0.232 3.730 3.960 0.003 0.000 0.257 38 G C 0.238 175.050 174.900 -0.147 0.000 0.983 38 G CA -0.021 45.018 45.100 -0.103 0.000 0.676 38 G HN 0.581 nan 8.290 nan 0.000 0.528 39 R N 0.297 120.704 120.500 -0.155 0.000 2.589 39 R HA 0.560 4.902 4.340 0.003 0.000 0.293 39 R C -2.355 173.895 176.300 -0.083 0.000 0.963 39 R CA -2.379 53.619 56.100 -0.171 0.000 0.905 39 R CB 0.663 30.825 30.300 -0.230 0.000 1.144 39 R HN 0.161 nan 8.270 nan 0.000 0.459 40 P HA 0.027 nan 4.420 nan 0.000 0.269 40 P C 0.293 177.595 177.300 0.003 0.000 1.209 40 P CA -0.237 62.853 63.100 -0.018 0.000 0.776 40 P CB 0.790 32.483 31.700 -0.011 0.000 0.876 41 D N 1.614 122.034 120.400 0.033 0.000 2.221 41 D HA -0.171 4.471 4.640 0.003 0.000 0.204 41 D C 1.277 177.625 176.300 0.079 0.000 0.982 41 D CA 1.144 55.193 54.000 0.081 0.000 0.857 41 D CB -0.247 40.613 40.800 0.100 0.000 0.934 41 D HN 0.386 nan 8.370 nan 0.000 0.475 42 N N 0.071 118.801 118.700 0.049 0.000 2.494 42 N HA -0.120 4.621 4.740 0.003 0.000 0.182 42 N C 1.052 176.589 175.510 0.045 0.000 1.076 42 N CA 0.464 53.542 53.050 0.046 0.000 0.908 42 N CB -0.502 38.005 38.487 0.033 0.000 0.967 42 N HN 0.314 nan 8.380 nan 0.000 0.449 43 Q N -0.209 119.617 119.800 0.043 0.000 2.280 43 Q HA 0.317 4.659 4.340 0.003 0.000 0.201 43 Q C 0.883 176.919 176.000 0.059 0.000 0.890 43 Q CA 0.104 55.942 55.803 0.060 0.000 0.947 43 Q CB 0.421 29.207 28.738 0.079 0.000 1.081 43 Q HN 0.390 nan 8.270 nan 0.000 0.502 44 L N -1.031 120.213 121.223 0.035 0.000 2.966 44 L HA 0.114 4.456 4.340 0.003 0.000 0.262 44 L C 1.971 178.899 176.870 0.096 0.000 1.165 44 L CA 0.301 55.132 54.840 -0.014 0.000 0.978 44 L CB 0.218 42.113 42.059 -0.273 0.000 1.337 44 L HN 0.177 nan 8.230 nan 0.000 0.563 45 T N -3.618 111.005 114.554 0.115 0.000 2.857 45 T HA -0.137 4.215 4.350 0.003 0.000 0.266 45 T C 0.923 175.670 174.700 0.078 0.000 1.048 45 T CA 0.552 62.726 62.100 0.123 0.000 1.139 45 T CB -0.273 68.644 68.868 0.083 0.000 0.874 45 T HN 0.075 nan 8.240 nan 0.000 0.455 46 D N 3.079 123.506 120.400 0.044 0.000 2.383 46 D HA 0.124 4.766 4.640 0.003 0.000 0.245 46 D C 1.019 177.323 176.300 0.008 0.000 1.263 46 D CA 0.089 54.098 54.000 0.015 0.000 0.936 46 D CB 0.614 41.408 40.800 -0.010 0.000 1.053 46 D HN 0.469 nan 8.370 nan 0.000 0.507 47 T N 0.080 114.648 114.554 0.024 0.000 3.186 47 T HA 0.154 4.506 4.350 0.003 0.000 0.257 47 T C 0.618 175.317 174.700 -0.002 0.000 1.029 47 T CA -0.440 61.676 62.100 0.027 0.000 0.916 47 T CB -0.051 68.853 68.868 0.060 0.000 1.041 47 T HN 0.161 nan 8.240 nan 0.000 0.562 48 N N 0.503 119.191 118.700 -0.020 0.000 2.235 48 N HA 0.144 4.886 4.740 0.003 0.000 0.231 48 N C -0.246 175.231 175.510 -0.055 0.000 1.177 48 N CA -0.235 52.797 53.050 -0.029 0.000 0.874 48 N CB 0.634 39.111 38.487 -0.017 0.000 1.097 48 N HN 0.386 nan 8.380 nan 0.000 0.518 49 c N 2.267 120.815 118.600 -0.087 0.000 3.025 49 c HA 0.345 4.916 4.570 0.003 0.000 0.547 49 c C 0.302 174.297 174.090 -0.157 0.000 1.058 49 c CA -0.656 55.597 56.329 -0.127 0.000 1.164 49 c CB -2.366 40.041 42.510 -0.172 0.000 1.405 49 c HN 0.178 nan 8.230 nan 0.000 0.610 50 L N 4.145 125.305 121.223 -0.106 0.000 2.264 50 L HA 0.492 4.833 4.340 0.003 0.000 0.289 50 L C 0.202 177.024 176.870 -0.080 0.000 1.044 50 L CA 0.681 55.462 54.840 -0.097 0.000 0.807 50 L CB 1.399 43.422 42.059 -0.060 0.000 1.192 50 L HN 0.450 nan 8.230 nan 0.000 0.425 51 S N 3.069 118.716 115.700 -0.089 0.000 2.442 51 S HA 0.352 4.823 4.470 0.003 0.000 0.297 51 S C 0.559 175.143 174.600 -0.027 0.000 1.131 51 S CA -0.599 57.571 58.200 -0.050 0.000 1.092 51 S CB 0.990 64.161 63.200 -0.049 0.000 0.998 51 S HN 0.754 nan 8.310 nan 0.000 0.478 52 Q N 2.319 122.115 119.800 -0.008 0.000 2.398 52 Q HA 0.022 4.364 4.340 0.003 0.000 0.204 52 Q C 1.880 177.890 176.000 0.016 0.000 0.932 52 Q CA 0.906 56.709 55.803 0.001 0.000 0.916 52 Q CB -0.052 28.687 28.738 0.001 0.000 1.024 52 Q HN 0.822 nan 8.270 nan 0.000 0.504 53 S N -1.109 114.611 115.700 0.033 0.000 2.548 53 S HA 0.095 4.567 4.470 0.003 0.000 0.215 53 S C 1.873 176.535 174.600 0.104 0.000 0.976 53 S CA 0.213 58.446 58.200 0.055 0.000 0.908 53 S CB 0.218 63.451 63.200 0.054 0.000 0.781 53 S HN 0.051 nan 8.310 nan 0.000 0.519 54 S N 2.384 118.149 115.700 0.109 0.000 2.370 54 S HA -0.107 4.364 4.470 0.003 0.000 0.226 54 S C 1.967 176.658 174.600 0.153 0.000 1.033 54 S CA 1.920 60.219 58.200 0.165 0.000 1.011 54 S CB -0.953 62.215 63.200 -0.054 0.000 0.852 54 S HN 0.735 nan 8.310 nan 0.000 0.457 55 T N 2.521 117.115 114.554 0.065 0.000 2.684 55 T HA -0.136 4.216 4.350 0.003 0.000 0.267 55 T C 2.377 177.103 174.700 0.043 0.000 1.036 55 T CA 1.720 63.845 62.100 0.042 0.000 1.148 55 T CB -0.613 68.263 68.868 0.014 0.000 0.863 55 T HN 0.668 nan 8.240 nan 0.000 0.436 56 S N 1.826 117.550 115.700 0.041 0.000 2.382 56 S HA -0.078 4.394 4.470 0.003 0.000 0.228 56 S C 1.919 176.532 174.600 0.022 0.000 1.027 56 S CA 0.863 59.078 58.200 0.024 0.000 0.991 56 S CB -0.367 62.843 63.200 0.016 0.000 0.823 56 S HN 0.478 nan 8.310 nan 0.000 0.469 57 K N 0.291 120.723 120.400 0.053 0.000 2.148 57 K HA 0.133 4.454 4.320 0.003 0.000 0.204 57 K C 2.190 178.793 176.600 0.004 0.000 1.050 57 K CA 1.191 57.481 56.287 0.005 0.000 0.942 57 K CB -0.222 32.271 32.500 -0.011 0.000 0.724 57 K HN 0.323 nan 8.250 nan 0.000 0.446 58 M N 0.128 119.783 119.600 0.091 0.000 2.254 58 M HA -0.011 4.470 4.480 0.003 0.000 0.265 58 M C 2.346 178.642 176.300 -0.007 0.000 1.066 58 M CA 1.065 56.401 55.300 0.059 0.000 1.123 58 M CB -0.740 31.919 32.600 0.099 0.000 1.388 58 M HN 0.140 nan 8.290 nan 0.000 0.425 59 A N -0.007 122.807 122.820 -0.010 0.000 1.877 59 A HA -0.191 4.131 4.320 0.003 0.000 0.216 59 A C 2.134 179.705 177.584 -0.023 0.000 1.186 59 A CA 1.846 53.868 52.037 -0.026 0.000 0.620 59 A CB -0.753 18.234 19.000 -0.022 0.000 0.822 59 A HN 0.560 nan 8.150 nan 0.000 0.443 60 E N -0.394 119.791 120.200 -0.026 0.000 2.110 60 E HA -0.200 4.152 4.350 0.003 0.000 0.193 60 E C 2.195 178.769 176.600 -0.042 0.000 0.988 60 E CA 1.111 57.490 56.400 -0.033 0.000 0.804 60 E CB -0.052 29.622 29.700 -0.044 0.000 0.745 60 E HN 0.596 nan 8.360 nan 0.000 0.458 61 R N -1.192 119.276 120.500 -0.055 0.000 2.161 61 R HA 0.059 4.401 4.340 0.003 0.000 0.213 61 R C 1.852 178.120 176.300 -0.053 0.000 1.055 61 R CA 1.014 57.077 56.100 -0.062 0.000 0.996 61 R CB 0.280 30.528 30.300 -0.087 0.000 0.901 61 R HN 0.267 nan 8.270 nan 0.000 0.456 62 c N -1.687 116.882 118.600 -0.051 0.000 3.480 62 c HA 0.293 4.865 4.570 0.003 0.000 0.480 62 c C 1.260 175.326 174.090 -0.040 0.000 1.410 62 c CA -0.789 55.504 56.329 -0.061 0.000 2.172 62 c CB 0.044 42.492 42.510 -0.103 0.000 3.162 62 c HN 0.449 nan 8.230 nan 0.000 0.635 63 G N 0.189 108.974 108.800 -0.024 0.000 2.305 63 G HA2 0.378 4.340 3.960 0.003 0.000 0.243 63 G HA3 0.378 4.340 3.960 0.003 0.000 0.243 63 G C 1.140 176.053 174.900 0.022 0.000 1.288 63 G CA 1.019 46.123 45.100 0.008 0.000 0.901 63 G HN 1.314 nan 8.290 nan 0.000 0.516 64 G N 1.419 110.246 108.800 0.045 0.000 2.199 64 G HA2 -0.254 3.708 3.960 0.003 0.000 0.254 64 G HA3 -0.254 3.708 3.960 0.003 0.000 0.254 64 G C 0.551 175.468 174.900 0.027 0.000 0.982 64 G CA 0.800 45.924 45.100 0.039 0.000 0.632 64 G HN 0.837 nan 8.290 nan 0.000 0.529 65 K N 0.266 120.676 120.400 0.017 0.000 2.139 65 K HA 0.598 4.920 4.320 0.003 0.000 0.243 65 K C 1.576 178.186 176.600 0.017 0.000 0.983 65 K CA -0.002 56.290 56.287 0.008 0.000 0.890 65 K CB 1.397 33.892 32.500 -0.010 0.000 1.090 65 K HN 0.260 nan 8.250 nan 0.000 0.445 66 S N -0.434 115.276 115.700 0.017 0.000 2.478 66 S HA -0.024 4.448 4.470 0.003 0.000 0.222 66 S C 0.464 175.076 174.600 0.020 0.000 1.008 66 S CA 0.201 58.418 58.200 0.029 0.000 0.928 66 S CB 0.127 63.343 63.200 0.028 0.000 0.781 66 S HN 0.676 nan 8.310 nan 0.000 0.518 67 E N -1.268 118.930 120.200 -0.003 0.000 2.413 67 E HA 0.575 4.927 4.350 0.003 0.000 0.277 67 E C -2.222 174.353 176.600 -0.041 0.000 0.958 67 E CA -0.973 55.416 56.400 -0.018 0.000 0.779 67 E CB 2.213 31.911 29.700 -0.003 0.000 1.278 67 E HN 0.232 nan 8.360 nan 0.000 0.456 68 c N 3.412 121.976 118.600 -0.060 0.000 3.113 68 c HA 0.535 5.106 4.570 0.003 0.000 0.376 68 c C -1.715 172.341 174.090 -0.056 0.000 1.077 68 c CA -0.444 55.846 56.329 -0.065 0.000 1.253 68 c CB 0.428 42.879 42.510 -0.099 0.000 1.637 68 c HN 0.685 nan 8.230 nan 0.000 0.535 69 I N 5.666 126.213 120.570 -0.039 0.000 2.382 69 I HA 0.555 4.726 4.170 0.003 0.000 0.286 69 I C -0.635 175.467 176.117 -0.025 0.000 1.002 69 I CA -0.470 60.815 61.300 -0.025 0.000 1.135 69 I CB 1.708 39.698 38.000 -0.016 0.000 1.288 69 I HN 0.333 nan 8.210 nan 0.000 0.448 70 V N 7.864 127.772 119.914 -0.010 0.000 2.443 70 V HA 0.351 4.473 4.120 0.003 0.000 0.293 70 V C -2.400 173.715 176.094 0.035 0.000 1.021 70 V CA -1.904 60.393 62.300 -0.004 0.000 0.848 70 V CB 1.773 33.604 31.823 0.013 0.000 0.998 70 V HN 0.522 nan 8.190 nan 0.000 0.424 71 P HA 0.198 nan 4.420 nan 0.000 0.271 71 P C -0.232 177.123 177.300 0.092 0.000 1.220 71 P CA -0.007 63.115 63.100 0.038 0.000 0.768 71 P CB 0.714 32.418 31.700 0.006 0.000 0.848 72 A N 2.857 125.746 122.820 0.116 0.000 2.990 72 A HA 0.468 4.789 4.320 0.003 0.000 0.282 72 A C 0.337 177.945 177.584 0.041 0.000 1.688 72 A CA 0.144 52.258 52.037 0.130 0.000 1.391 72 A CB -1.060 18.058 19.000 0.196 0.000 1.112 72 A HN 0.523 nan 8.150 nan 0.000 0.588 73 S N 0.388 116.010 115.700 -0.129 0.000 2.618 73 S HA 0.414 4.886 4.470 0.003 0.000 0.277 73 S C 0.449 174.967 174.600 -0.136 0.000 1.138 73 S CA -0.867 57.301 58.200 -0.053 0.000 0.844 73 S CB 0.959 64.193 63.200 0.056 0.000 1.127 73 S HN 0.306 nan 8.310 nan 0.000 0.474 74 N N 0.665 119.419 118.700 0.091 0.000 2.149 74 N HA -0.060 4.682 4.740 0.003 0.000 0.188 74 N C 1.142 176.697 175.510 0.074 0.000 1.019 74 N CA 1.314 54.447 53.050 0.137 0.000 0.857 74 N CB -0.777 37.815 38.487 0.176 0.000 0.997 74 N HN 0.697 nan 8.380 nan 0.000 0.426 75 F N 1.264 121.184 119.950 -0.050 0.000 2.202 75 F HA -0.169 4.360 4.527 0.003 0.000 0.301 75 F C 1.894 177.605 175.800 -0.149 0.000 1.082 75 F CA 0.980 58.934 58.000 -0.076 0.000 1.313 75 F CB 0.085 39.045 39.000 -0.067 0.000 1.024 75 F HN -0.188 nan 8.300 nan 0.000 0.495 76 V N -0.919 118.903 119.914 -0.154 0.000 2.426 76 V HA -0.157 3.965 4.120 0.003 0.000 0.242 76 V C 1.595 177.322 176.094 -0.610 0.000 1.036 76 V CA 1.617 63.639 62.300 -0.464 0.000 1.044 76 V CB -0.587 30.857 31.823 -0.631 0.000 0.688 76 V HN 0.247 nan 8.190 nan 0.000 0.462 77 F N 0.284 120.075 119.950 -0.267 0.000 2.721 77 F HA 0.590 5.119 4.527 0.003 0.000 0.301 77 F C 1.359 177.118 175.800 -0.069 0.000 1.096 77 F CA 0.485 58.377 58.000 -0.181 0.000 1.308 77 F CB -0.082 38.779 39.000 -0.231 0.000 1.086 77 F HN 0.274 nan 8.300 nan 0.000 0.587 78 G N 0.804 109.649 108.800 0.076 0.000 2.795 78 G HA2 -0.199 3.763 3.960 0.003 0.000 0.664 78 G HA3 -0.199 3.763 3.960 0.003 0.000 0.664 78 G C -1.315 173.709 174.900 0.207 0.000 1.381 78 G CA -0.689 44.464 45.100 0.088 0.000 0.853 78 G HN 0.138 nan 8.290 nan 0.000 0.545 79 D N 0.921 121.411 120.400 0.151 0.000 2.454 79 D HA 0.504 5.145 4.640 0.003 0.000 0.225 79 D C -0.313 176.032 176.300 0.075 0.000 1.081 79 D CA -1.720 52.372 54.000 0.153 0.000 0.864 79 D CB 1.266 42.130 40.800 0.106 0.000 1.040 79 D HN 0.158 nan 8.370 nan 0.000 0.517 80 P HA 0.064 nan 4.420 nan 0.000 0.237 80 P C 0.076 177.349 177.300 -0.045 0.000 1.178 80 P CA 0.069 63.162 63.100 -0.012 0.000 0.766 80 P CB -0.141 31.527 31.700 -0.052 0.000 0.876 81 c N -2.573 115.995 118.600 -0.053 0.000 3.277 81 c HA 0.401 4.973 4.570 0.003 0.000 0.352 81 c C -0.259 173.812 174.090 -0.031 0.000 0.998 81 c CA -1.359 54.939 56.329 -0.051 0.000 1.303 81 c CB -0.715 41.744 42.510 -0.084 0.000 1.698 81 c HN -0.133 nan 8.230 nan 0.000 0.574 82 V N 3.487 123.398 119.914 -0.004 0.000 2.617 82 V HA 0.474 4.596 4.120 0.003 0.000 0.304 82 V C 1.649 177.751 176.094 0.014 0.000 1.040 82 V CA 2.575 64.883 62.300 0.013 0.000 1.149 82 V CB 0.428 32.263 31.823 0.020 0.000 0.914 82 V HN 1.886 nan 8.190 nan 0.000 0.487 83 G N 3.963 112.780 108.800 0.027 0.000 2.279 83 G HA2 -0.225 3.737 3.960 0.003 0.000 0.223 83 G HA3 -0.225 3.737 3.960 0.003 0.000 0.223 83 G C 0.371 175.296 174.900 0.041 0.000 1.015 83 G CA 0.073 45.194 45.100 0.034 0.000 0.621 83 G HN 0.746 nan 8.290 nan 0.000 0.506 84 T N 1.104 115.670 114.554 0.019 0.000 2.817 84 T HA 0.473 4.825 4.350 0.003 0.000 0.293 84 T C -0.321 174.398 174.700 0.032 0.000 0.964 84 T CA -0.180 61.930 62.100 0.016 0.000 1.085 84 T CB 1.398 70.243 68.868 -0.039 0.000 0.921 84 T HN 0.356 nan 8.240 nan 0.000 0.502 85 Y N 3.547 123.825 120.300 -0.037 0.000 2.402 85 Y HA 0.333 4.884 4.550 0.003 0.000 0.333 85 Y C 0.525 176.396 175.900 -0.048 0.000 1.076 85 Y CA -0.020 58.067 58.100 -0.022 0.000 1.299 85 Y CB 0.367 38.827 38.460 -0.001 0.000 1.197 85 Y HN 0.536 nan 8.280 nan 0.000 0.517 86 K N 5.008 124.978 120.400 -0.717 0.000 2.288 86 K HA 0.497 4.819 4.320 0.003 0.000 0.234 86 K C -1.770 174.503 176.600 -0.544 0.000 1.037 86 K CA -0.907 54.977 56.287 -0.673 0.000 0.914 86 K CB 1.773 33.724 32.500 -0.915 0.000 1.197 86 K HN 0.662 nan 8.250 nan 0.000 0.471 87 Y N -1.781 118.250 120.300 -0.447 0.000 2.592 87 Y HA 0.518 5.070 4.550 0.003 0.000 0.334 87 Y C -1.740 174.079 175.900 -0.135 0.000 1.136 87 Y CA -1.498 56.474 58.100 -0.214 0.000 1.042 87 Y CB 0.669 39.045 38.460 -0.141 0.000 1.325 87 Y HN 0.303 nan 8.280 nan 0.000 0.457 88 L N 3.662 124.978 121.223 0.155 0.000 2.257 88 L HA 0.525 4.867 4.340 0.003 0.000 0.290 88 L C -1.031 175.927 176.870 0.147 0.000 1.044 88 L CA -0.022 54.857 54.840 0.065 0.000 0.810 88 L CB 0.848 42.949 42.059 0.071 0.000 1.193 88 L HN 0.787 nan 8.230 nan 0.000 0.425 89 D N 3.381 123.843 120.400 0.103 0.000 2.440 89 D HA 0.336 4.978 4.640 0.003 0.000 0.239 89 D C -1.188 175.158 176.300 0.078 0.000 1.084 89 D CA -0.036 54.053 54.000 0.149 0.000 0.843 89 D CB 1.383 42.322 40.800 0.230 0.000 1.097 89 D HN 0.564 nan 8.370 nan 0.000 0.531 90 T N 2.670 117.285 114.554 0.102 0.000 2.886 90 T HA 0.434 4.785 4.350 0.003 0.000 0.292 90 T C -1.012 173.792 174.700 0.173 0.000 1.012 90 T CA -0.772 61.394 62.100 0.110 0.000 0.982 90 T CB 1.147 70.073 68.868 0.096 0.000 1.018 90 T HN 0.306 nan 8.240 nan 0.000 0.451 91 K N 3.932 124.419 120.400 0.145 0.000 2.244 91 K HA 0.621 4.942 4.320 0.003 0.000 0.260 91 K C -1.459 175.258 176.600 0.195 0.000 0.951 91 K CA -0.754 55.614 56.287 0.134 0.000 0.826 91 K CB 0.823 33.357 32.500 0.057 0.000 1.108 91 K HN 0.686 nan 8.250 nan 0.000 0.433 92 Y N -0.227 120.085 120.300 0.019 0.000 2.562 92 Y HA 0.577 5.129 4.550 0.003 0.000 0.345 92 Y C -1.015 174.919 175.900 0.056 0.000 1.045 92 Y CA -1.156 56.957 58.100 0.022 0.000 1.028 92 Y CB 1.214 39.680 38.460 0.011 0.000 1.297 92 Y HN 0.487 nan 8.280 nan 0.000 0.463 93 S N 0.305 116.104 115.700 0.165 0.000 2.648 93 S HA 0.758 5.230 4.470 0.003 0.000 0.305 93 S C -1.254 173.447 174.600 0.168 0.000 1.094 93 S CA -0.748 57.501 58.200 0.082 0.000 0.983 93 S CB 1.378 64.651 63.200 0.122 0.000 1.101 93 S HN 0.868 nan 8.310 nan 0.000 0.514 94 c N 2.727 121.382 118.600 0.091 0.000 2.271 94 c HA 0.710 5.282 4.570 0.003 0.000 0.323 94 c C 0.272 174.402 174.090 0.067 0.000 1.245 94 c CA -0.753 55.642 56.329 0.109 0.000 1.548 94 c CB -0.258 42.304 42.510 0.086 0.000 2.214 94 c HN 0.781 nan 8.230 nan 0.000 0.477 95 V N 2.969 122.925 119.914 0.071 0.000 2.435 95 V HA 0.525 4.647 4.120 0.003 0.000 0.290 95 V C -0.309 175.801 176.094 0.028 0.000 1.030 95 V CA -0.387 61.932 62.300 0.032 0.000 0.881 95 V CB 1.272 33.101 31.823 0.011 0.000 0.983 95 V HN 0.749 nan 8.190 nan 0.000 0.445 96 Q N 2.776 122.584 119.800 0.013 0.000 2.394 96 Q HA 0.153 4.495 4.340 0.003 0.000 0.248 96 Q C 0.968 176.973 176.000 0.009 0.000 0.992 96 Q CA 0.192 56.002 55.803 0.011 0.000 0.888 96 Q CB 1.330 30.070 28.738 0.003 0.000 1.257 96 Q HN 1.000 nan 8.270 nan 0.000 0.462 97 Q N 0.629 120.437 119.800 0.012 0.000 2.167 97 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 97 Q C -0.261 175.742 176.000 0.004 0.000 0.970 97 Q CA 1.197 57.007 55.803 0.011 0.000 0.855 97 Q CB 0.588 29.335 28.738 0.015 0.000 0.911 97 Q HN 0.396 nan 8.270 nan 0.000 0.438 98 Q N 0.376 120.177 119.800 0.001 0.000 2.394 98 Q HA 0.268 4.610 4.340 0.003 0.000 0.273 98 Q C -1.522 174.466 176.000 -0.020 0.000 1.089 98 Q CA -0.356 55.443 55.803 -0.006 0.000 0.812 98 Q CB 2.045 30.784 28.738 0.001 0.000 1.353 98 Q HN 0.224 nan 8.270 nan 0.000 0.438 99 E N 0.252 120.432 120.200 -0.033 0.000 2.366 99 E HA 0.223 4.574 4.350 0.003 0.000 0.266 99 E C -0.760 175.792 176.600 -0.081 0.000 1.051 99 E CA 0.004 56.374 56.400 -0.050 0.000 0.884 99 E CB 0.809 30.477 29.700 -0.052 0.000 1.006 99 E HN 0.318 nan 8.360 nan 0.000 0.417 100 T N 4.418 118.919 114.554 -0.088 0.000 2.806 100 T HA 0.368 4.720 4.350 0.003 0.000 0.290 100 T C 0.002 174.586 174.700 -0.192 0.000 0.966 100 T CA -0.322 61.700 62.100 -0.129 0.000 1.060 100 T CB 0.254 69.074 68.868 -0.079 0.000 0.927 100 T HN 0.320 nan 8.240 nan 0.000 0.485 101 I N 2.550 122.901 120.570 -0.366 0.000 2.377 101 I HA 0.376 4.548 4.170 0.003 0.000 0.293 101 I C 0.244 176.129 176.117 -0.388 0.000 0.987 101 I CA -0.476 60.557 61.300 -0.446 0.000 1.185 101 I CB 1.607 39.142 38.000 -0.775 0.000 1.341 101 I HN 0.521 nan 8.210 nan 0.000 0.455 102 S N 3.474 119.079 115.700 -0.159 0.000 2.536 102 S HA 0.704 5.176 4.470 0.003 0.000 0.298 102 S C -0.710 173.908 174.600 0.030 0.000 1.083 102 S CA -0.636 57.545 58.200 -0.031 0.000 0.995 102 S CB 2.038 65.228 63.200 -0.017 0.000 1.058 102 S HN 0.607 nan 8.310 nan 0.000 0.488 103 S N 1.740 117.496 115.700 0.093 0.000 2.564 103 S HA 0.595 5.067 4.470 0.003 0.000 0.274 103 S C -1.382 173.264 174.600 0.077 0.000 1.124 103 S CA -0.692 57.561 58.200 0.089 0.000 0.869 103 S CB 1.015 64.297 63.200 0.137 0.000 1.105 103 S HN 0.525 nan 8.310 nan 0.000 0.472 104 I N 3.064 123.660 120.570 0.043 0.000 2.389 104 I HA 0.446 4.618 4.170 0.003 0.000 0.288 104 I C -1.069 175.071 176.117 0.038 0.000 0.999 104 I CA -0.530 60.785 61.300 0.025 0.000 1.129 104 I CB 1.319 39.260 38.000 -0.097 0.000 1.288 104 I HN 0.497 nan 8.210 nan 0.000 0.444 105 I N 5.481 126.105 120.570 0.089 0.000 2.410 105 I HA 0.288 4.459 4.170 0.003 0.000 0.286 105 I C 0.239 176.434 176.117 0.130 0.000 1.009 105 I CA -0.459 60.899 61.300 0.097 0.000 1.111 105 I CB 1.383 39.446 38.000 0.104 0.000 1.262 105 I HN 0.439 nan 8.210 nan 0.000 0.443 106 c N 4.321 122.987 118.600 0.110 0.000 2.676 106 c HA 0.079 4.651 4.570 0.003 0.000 0.416 106 c C 1.285 175.432 174.090 0.095 0.000 1.299 106 c CA -0.502 55.893 56.329 0.110 0.000 2.048 106 c CB -0.266 42.364 42.510 0.199 0.000 2.713 106 c HN 0.771 nan 8.230 nan 0.000 0.624 107 E N 0.655 120.802 120.200 -0.089 0.000 2.529 107 E HA 0.277 4.629 4.350 0.003 0.000 0.259 107 E C 1.259 177.965 176.600 0.177 0.000 0.966 107 E CA 1.109 57.522 56.400 0.021 0.000 0.937 107 E CB -0.021 29.557 29.700 -0.203 0.000 0.923 107 E HN 1.042 nan 8.360 nan 0.000 0.468 108 G N 3.060 111.961 108.800 0.168 0.000 2.254 108 G HA2 -0.233 3.729 3.960 0.003 0.000 0.225 108 G HA3 -0.233 3.729 3.960 0.003 0.000 0.225 108 G C 0.202 175.170 174.900 0.113 0.000 1.003 108 G CA 0.140 45.331 45.100 0.151 0.000 0.622 108 G HN 0.594 nan 8.290 nan 0.000 0.507 109 S N 0.634 116.404 115.700 0.116 0.000 2.730 109 S HA 0.631 5.103 4.470 0.003 0.000 0.284 109 S C -0.668 173.975 174.600 0.072 0.000 1.153 109 S CA -0.565 57.688 58.200 0.088 0.000 0.995 109 S CB 1.390 64.645 63.200 0.093 0.000 1.058 109 S HN 0.305 nan 8.310 nan 0.000 0.552 110 D N 1.657 122.090 120.400 0.054 0.000 2.168 110 D HA 0.374 5.016 4.640 0.003 0.000 0.246 110 D C -0.155 176.173 176.300 0.047 0.000 1.050 110 D CA -0.130 53.894 54.000 0.040 0.000 0.857 110 D CB 1.698 42.511 40.800 0.021 0.000 1.169 110 D HN 0.521 nan 8.370 nan 0.000 0.453 111 S N 1.764 117.494 115.700 0.051 0.000 2.617 111 S HA 0.333 4.805 4.470 0.003 0.000 0.269 111 S C -0.019 174.592 174.600 0.018 0.000 1.292 111 S CA -0.702 57.527 58.200 0.048 0.000 1.010 111 S CB 2.020 65.259 63.200 0.064 0.000 0.944 111 S HN 0.499 nan 8.310 nan 0.000 0.536 112 Q N 1.300 121.107 119.800 0.011 0.000 3.412 112 Q HA 0.328 4.670 4.340 0.003 0.000 0.219 112 Q C -1.919 174.067 176.000 -0.023 0.000 0.913 112 Q CA -0.455 55.343 55.803 -0.007 0.000 0.722 112 Q CB 0.347 29.092 28.738 0.010 0.000 1.385 112 Q HN 0.693 nan 8.270 nan 0.000 0.461 113 L N 2.593 123.751 121.223 -0.108 0.000 2.397 113 L HA 0.437 4.779 4.340 0.003 0.000 0.271 113 L C -0.335 176.462 176.870 -0.122 0.000 1.148 113 L CA 0.514 55.209 54.840 -0.243 0.000 0.825 113 L CB 0.634 42.281 42.059 -0.687 0.000 1.117 113 L HN 0.485 nan 8.230 nan 0.000 0.456 114 L N 2.114 123.348 121.223 0.018 0.000 2.422 114 L HA 0.554 4.895 4.340 0.003 0.000 0.264 114 L C -1.313 175.655 176.870 0.162 0.000 0.984 114 L CA -0.454 54.429 54.840 0.071 0.000 0.819 114 L CB 2.423 44.526 42.059 0.073 0.000 1.330 114 L HN 0.554 nan 8.230 nan 0.000 0.410 115 c N 0.775 119.437 118.600 0.103 0.000 2.407 115 c HA 0.208 4.780 4.570 0.003 0.000 0.328 115 c C 0.812 174.939 174.090 0.061 0.000 1.137 115 c CA -0.915 55.478 56.329 0.106 0.000 1.390 115 c CB 0.655 43.228 42.510 0.105 0.000 1.989 115 c HN 0.940 nan 8.230 nan 0.000 0.432 116 D N 1.430 121.861 120.400 0.052 0.000 2.317 116 D HA -0.053 4.589 4.640 0.003 0.000 0.211 116 D C 0.602 176.919 176.300 0.028 0.000 0.966 116 D CA 0.634 54.655 54.000 0.034 0.000 0.876 116 D CB 0.159 40.976 40.800 0.028 0.000 0.927 116 D HN 0.731 nan 8.370 nan 0.000 0.519 117 R N -1.037 119.482 120.500 0.032 0.000 2.621 117 R HA 0.622 4.964 4.340 0.003 0.000 0.284 117 R C 0.469 176.788 176.300 0.032 0.000 0.998 117 R CA -0.565 55.551 56.100 0.026 0.000 0.895 117 R CB 1.629 31.941 30.300 0.020 0.000 1.195 117 R HN 0.030 nan 8.270 nan 0.000 0.450 118 G N 1.549 110.366 108.800 0.028 0.000 2.642 118 G HA2 -0.231 3.730 3.960 0.003 0.000 0.231 118 G HA3 -0.231 3.730 3.960 0.003 0.000 0.231 118 G C -1.002 173.920 174.900 0.037 0.000 1.338 118 G CA 0.080 45.199 45.100 0.031 0.000 0.883 118 G HN 1.073 nan 8.290 nan 0.000 0.570 119 E N -1.313 118.912 120.200 0.042 0.000 2.343 119 E HA 0.683 5.035 4.350 0.003 0.000 0.270 119 E C -0.276 176.362 176.600 0.063 0.000 0.895 119 E CA -1.305 55.120 56.400 0.042 0.000 0.767 119 E CB 1.861 31.577 29.700 0.026 0.000 1.248 119 E HN 0.654 nan 8.360 nan 0.000 0.440 120 I N 1.395 121.998 120.570 0.055 0.000 2.648 120 I HA 0.129 4.301 4.170 0.003 0.000 0.284 120 I C 0.466 176.623 176.117 0.067 0.000 1.153 120 I CA 0.266 61.611 61.300 0.074 0.000 1.426 120 I CB 0.336 38.313 38.000 -0.038 0.000 1.381 120 I HN 0.451 nan 8.210 nan 0.000 0.571 121 R N 6.616 127.183 120.500 0.113 0.000 2.518 121 R HA 0.381 4.723 4.340 0.003 0.000 0.296 121 R C -1.123 175.251 176.300 0.124 0.000 1.080 121 R CA -0.758 55.394 56.100 0.086 0.000 0.922 121 R CB 0.907 31.248 30.300 0.069 0.000 1.184 121 R HN 0.455 nan 8.270 nan 0.000 0.445 122 I N 4.622 125.248 120.570 0.093 0.000 2.598 122 I HA -0.034 4.138 4.170 0.003 0.000 0.284 122 I C 1.138 177.311 176.117 0.094 0.000 1.140 122 I CA 0.434 61.801 61.300 0.112 0.000 1.420 122 I CB 1.378 39.419 38.000 0.069 0.000 1.387 122 I HN 0.740 nan 8.210 nan 0.000 0.553 123 Q N 6.236 126.098 119.800 0.104 0.000 2.200 123 Q HA 0.130 4.472 4.340 0.003 0.000 0.197 123 Q C 0.349 176.381 176.000 0.053 0.000 0.953 123 Q CA 0.849 56.691 55.803 0.066 0.000 0.851 123 Q CB 0.481 29.250 28.738 0.053 0.000 0.938 123 Q HN 0.739 nan 8.270 nan 0.000 0.488 124 R N -1.610 118.926 120.500 0.061 0.000 2.687 124 R HA 0.787 5.129 4.340 0.003 0.000 0.265 124 R C -1.734 174.594 176.300 0.047 0.000 1.048 124 R CA -0.571 55.555 56.100 0.043 0.000 0.884 124 R CB 1.018 31.336 30.300 0.030 0.000 1.258 124 R HN -0.020 nan 8.270 nan 0.000 0.469 125 A N 1.296 124.129 122.820 0.022 0.000 2.589 125 A HA 0.653 4.975 4.320 0.003 0.000 0.296 125 A C -1.876 175.681 177.584 -0.045 0.000 1.062 125 A CA -0.743 51.293 52.037 -0.002 0.000 0.686 125 A CB 2.326 21.324 19.000 -0.003 0.000 1.282 125 A HN 0.804 nan 8.150 nan 0.000 0.404 126 N N -0.344 118.309 118.700 -0.079 0.000 2.287 126 N HA 0.543 5.285 4.740 0.003 0.000 0.289 126 N C -1.969 173.428 175.510 -0.189 0.000 1.066 126 N CA -0.271 52.705 53.050 -0.124 0.000 0.841 126 N CB 1.515 39.937 38.487 -0.108 0.000 1.599 126 N HN 0.690 nan 8.380 nan 0.000 0.476 127 Y N 3.077 123.136 120.300 -0.402 0.000 2.464 127 Y HA 0.722 5.273 4.550 0.001 0.000 0.326 127 Y C 0.186 175.870 175.900 -0.361 0.000 0.969 127 Y CA 0.113 57.925 58.100 -0.481 0.000 1.270 127 Y CB 0.362 38.380 38.460 -0.735 0.000 1.103 127 Y HN 0.720 nan 8.280 nan 0.000 0.491 128 G N 4.759 113.061 108.800 -0.830 0.000 2.552 128 G HA2 0.290 4.252 3.960 0.003 0.000 0.137 128 G HA3 0.290 4.252 3.960 0.003 0.000 0.137 128 G C -1.774 172.576 174.900 -0.916 0.000 1.135 128 G CA -1.095 43.546 45.100 -0.764 0.000 1.047 128 G HN 0.539 nan 8.290 nan 0.000 0.501 129 R N 0.108 120.231 120.500 -0.628 0.000 2.508 129 R HA 0.612 4.953 4.340 0.003 0.000 0.283 129 R C -0.106 176.067 176.300 -0.213 0.000 1.120 129 R CA -0.539 55.241 56.100 -0.533 0.000 0.958 129 R CB 1.264 31.397 30.300 -0.278 0.000 1.215 129 R HN 0.494 nan 8.270 nan 0.000 0.427 130 R N 1.772 122.238 120.500 -0.056 0.000 2.487 130 R HA 0.193 4.535 4.340 0.003 0.000 0.272 130 R C -0.468 175.895 176.300 0.104 0.000 0.928 130 R CA -0.068 56.047 56.100 0.026 0.000 1.077 130 R CB 1.108 31.419 30.300 0.019 0.000 1.265 130 R HN 0.458 nan 8.270 nan 0.000 0.537 131 Q N -1.424 118.492 119.800 0.193 0.000 2.421 131 Q HA 0.226 4.568 4.340 0.003 0.000 0.280 131 Q C -0.104 176.007 176.000 0.185 0.000 1.085 131 Q CA -0.598 55.306 55.803 0.168 0.000 0.807 131 Q CB 1.737 30.553 28.738 0.130 0.000 1.405 131 Q HN -0.007 nan 8.270 nan 0.000 0.419 132 H N 0.889 120.005 119.070 0.077 0.000 2.415 132 H HA 0.036 4.594 4.556 0.003 0.000 0.297 132 H C -0.232 175.136 175.328 0.067 0.000 1.048 132 H CA 1.322 57.415 56.048 0.075 0.000 1.365 132 H CB 0.803 30.596 29.762 0.053 0.000 1.421 132 H HN 0.625 nan 8.280 nan 0.000 0.533 133 D N 0.804 121.295 120.400 0.152 0.000 2.340 133 D HA 0.067 4.709 4.640 0.003 0.000 0.220 133 D C 0.162 176.450 176.300 -0.021 0.000 1.039 133 D CA 0.060 54.109 54.000 0.081 0.000 0.866 133 D CB 0.650 41.512 40.800 0.103 0.000 0.913 133 D HN 0.051 nan 8.370 nan 0.000 0.523 134 V N 0.711 120.576 119.914 -0.081 0.000 2.465 134 V HA 0.075 4.197 4.120 0.003 0.000 0.279 134 V C 0.851 176.804 176.094 -0.235 0.000 1.045 134 V CA -0.836 61.307 62.300 -0.262 0.000 0.938 134 V CB 1.287 32.768 31.823 -0.570 0.000 0.986 134 V HN 0.302 nan 8.190 nan 0.000 0.467 135 c N 4.238 122.737 118.600 -0.169 0.000 3.514 135 c HA -0.131 4.441 4.570 0.003 0.000 0.286 135 c C 1.551 175.729 174.090 0.147 0.000 1.302 135 c CA 0.945 57.291 56.329 0.029 0.000 2.239 135 c CB -2.490 40.060 42.510 0.067 0.000 1.429 135 c HN 1.156 nan 8.230 nan 0.000 0.565 136 S N -1.970 113.756 115.700 0.044 0.000 2.603 136 S HA 0.309 4.781 4.470 0.003 0.000 0.232 136 S C 0.244 174.832 174.600 -0.021 0.000 1.016 136 S CA -0.311 57.892 58.200 0.005 0.000 0.976 136 S CB 0.232 63.399 63.200 -0.055 0.000 0.921 136 S HN 0.539 nan 8.310 nan 0.000 0.516 137 I N 3.273 123.832 120.570 -0.017 0.000 2.598 137 I HA 0.292 4.464 4.170 0.003 0.000 0.284 137 I C 1.555 177.627 176.117 -0.075 0.000 1.140 137 I CA 1.148 62.428 61.300 -0.032 0.000 1.420 137 I CB -0.912 37.078 38.000 -0.017 0.000 1.387 137 I HN 0.559 nan 8.210 nan 0.000 0.553 138 G N 6.340 115.106 108.800 -0.056 0.000 2.305 138 G HA2 -0.256 3.705 3.960 0.003 0.000 0.287 138 G HA3 -0.256 3.705 3.960 0.003 0.000 0.287 138 G C 0.293 175.130 174.900 -0.106 0.000 1.036 138 G CA -0.135 44.925 45.100 -0.067 0.000 0.887 138 G HN 0.545 nan 8.290 nan 0.000 0.505 139 R N -0.025 120.416 120.500 -0.098 0.000 2.562 139 R HA 0.508 4.850 4.340 0.003 0.000 0.298 139 R C -2.157 174.118 176.300 -0.042 0.000 0.961 139 R CA -1.864 54.166 56.100 -0.118 0.000 0.881 139 R CB 1.631 31.839 30.300 -0.155 0.000 1.159 139 R HN 0.205 nan 8.270 nan 0.000 0.450 140 P HA 0.079 nan 4.420 nan 0.000 0.272 140 P C 0.456 177.755 177.300 -0.001 0.000 1.230 140 P CA -0.191 62.907 63.100 -0.003 0.000 0.788 140 P CB 0.448 32.115 31.700 -0.054 0.000 0.949 141 H N 0.409 119.499 119.070 0.035 0.000 2.422 141 H HA -0.192 4.366 4.556 0.003 0.000 0.298 141 H C 1.393 176.759 175.328 0.063 0.000 1.098 141 H CA 1.580 57.672 56.048 0.072 0.000 1.315 141 H CB -0.652 29.161 29.762 0.085 0.000 1.382 141 H HN 0.282 nan 8.280 nan 0.000 0.523 142 Q N 0.655 120.147 119.800 -0.514 0.000 2.226 142 Q HA -0.113 4.229 4.340 0.003 0.000 0.204 142 Q C 1.950 177.892 176.000 -0.096 0.000 0.975 142 Q CA 1.713 57.345 55.803 -0.285 0.000 0.866 142 Q CB -0.012 28.552 28.738 -0.290 0.000 0.915 142 Q HN 0.727 nan 8.270 nan 0.000 0.440 143 Q N -0.693 119.066 119.800 -0.070 0.000 2.444 143 Q HA 0.101 4.443 4.340 0.003 0.000 0.206 143 Q C 0.991 177.002 176.000 0.019 0.000 0.948 143 Q CA 0.450 56.251 55.803 -0.003 0.000 0.946 143 Q CB 0.451 29.199 28.738 0.018 0.000 1.027 143 Q HN 0.378 nan 8.270 nan 0.000 0.513 144 L N -0.251 120.971 121.223 -0.001 0.000 2.781 144 L HA 0.098 4.439 4.340 0.003 0.000 0.245 144 L C 1.936 178.841 176.870 0.058 0.000 1.118 144 L CA 0.023 54.829 54.840 -0.056 0.000 0.918 144 L CB 0.096 41.973 42.059 -0.304 0.000 1.246 144 L HN 0.092 nan 8.230 nan 0.000 0.526 145 K N -0.054 120.417 120.400 0.118 0.000 2.097 145 K HA -0.144 4.178 4.320 0.003 0.000 0.206 145 K C 0.960 177.619 176.600 0.098 0.000 1.049 145 K CA 1.090 57.471 56.287 0.156 0.000 0.933 145 K CB -0.347 32.231 32.500 0.131 0.000 0.717 145 K HN 0.067 nan 8.250 nan 0.000 0.442 146 N N 2.447 121.174 118.700 0.044 0.000 2.402 146 N HA -0.021 4.721 4.740 0.003 0.000 0.259 146 N C -0.515 174.997 175.510 0.003 0.000 1.167 146 N CA 0.175 53.233 53.050 0.014 0.000 0.949 146 N CB 0.937 39.413 38.487 -0.017 0.000 1.212 146 N HN 0.338 nan 8.380 nan 0.000 0.493 147 T N -0.385 114.185 114.554 0.027 0.000 3.243 147 T HA 0.294 4.646 4.350 0.003 0.000 0.264 147 T C -0.030 174.669 174.700 -0.001 0.000 1.000 147 T CA -0.507 61.610 62.100 0.028 0.000 0.901 147 T CB -0.272 68.645 68.868 0.081 0.000 1.083 147 T HN 0.295 nan 8.240 nan 0.000 0.559 148 N N 0.932 119.616 118.700 -0.026 0.000 2.588 148 N HA 0.177 4.919 4.740 0.003 0.000 0.298 148 N C -1.045 174.427 175.510 -0.063 0.000 1.718 148 N CA -0.406 52.623 53.050 -0.035 0.000 0.888 148 N CB 0.595 39.071 38.487 -0.018 0.000 1.389 148 N HN 0.408 nan 8.380 nan 0.000 0.491 149 c N 2.226 120.764 118.600 -0.105 0.000 2.227 149 c HA 0.523 5.095 4.570 0.003 0.000 0.333 149 c C 0.088 174.078 174.090 -0.167 0.000 1.145 149 c CA -0.411 55.834 56.329 -0.140 0.000 1.643 149 c CB -1.786 40.610 42.510 -0.189 0.000 2.185 149 c HN 0.281 nan 8.230 nan 0.000 0.497 150 L N 5.285 126.439 121.223 -0.114 0.000 2.334 150 L HA 0.565 4.907 4.340 0.003 0.000 0.273 150 L C 0.283 177.108 176.870 -0.075 0.000 1.013 150 L CA -0.164 54.617 54.840 -0.099 0.000 0.816 150 L CB 1.910 43.932 42.059 -0.061 0.000 1.278 150 L HN 0.484 nan 8.230 nan 0.000 0.431 151 S N 0.626 116.287 115.700 -0.064 0.000 2.539 151 S HA 0.202 4.674 4.470 0.003 0.000 0.235 151 S C 0.504 175.100 174.600 -0.007 0.000 1.326 151 S CA -0.618 57.571 58.200 -0.017 0.000 1.183 151 S CB 1.473 64.681 63.200 0.013 0.000 1.073 151 S HN 0.640 nan 8.310 nan 0.000 0.480 152 Q N 1.500 121.301 119.800 0.001 0.000 2.133 152 Q HA -0.175 4.167 4.340 0.003 0.000 0.208 152 Q C 1.992 178.004 176.000 0.020 0.000 0.991 152 Q CA 1.898 57.705 55.803 0.007 0.000 0.867 152 Q CB -0.231 28.512 28.738 0.009 0.000 0.911 152 Q HN 0.806 nan 8.270 nan 0.000 0.417 153 S N -0.700 115.023 115.700 0.037 0.000 2.607 153 S HA -0.008 4.464 4.470 0.003 0.000 0.224 153 S C 1.667 176.317 174.600 0.084 0.000 0.969 153 S CA 0.731 58.965 58.200 0.056 0.000 0.927 153 S CB -0.060 63.179 63.200 0.065 0.000 0.772 153 S HN 0.207 nan 8.310 nan 0.000 0.533 154 T N 2.758 117.349 114.554 0.062 0.000 2.746 154 T HA -0.113 4.239 4.350 0.003 0.000 0.267 154 T C 1.899 176.640 174.700 0.068 0.000 1.039 154 T CA 2.071 64.202 62.100 0.052 0.000 1.142 154 T CB -1.011 67.779 68.868 -0.129 0.000 0.866 154 T HN 0.581 nan 8.240 nan 0.000 0.444 155 T N 2.444 117.021 114.554 0.038 0.000 2.652 155 T HA -0.163 4.189 4.350 0.003 0.000 0.267 155 T C 2.512 177.246 174.700 0.056 0.000 1.039 155 T CA 1.815 63.940 62.100 0.042 0.000 1.153 155 T CB -0.589 68.297 68.868 0.031 0.000 0.863 155 T HN 0.641 nan 8.240 nan 0.000 0.428 156 S N 1.762 117.494 115.700 0.054 0.000 2.382 156 S HA -0.080 4.392 4.470 0.003 0.000 0.228 156 S C 1.942 176.576 174.600 0.057 0.000 1.027 156 S CA 0.876 59.104 58.200 0.047 0.000 0.991 156 S CB -0.356 62.867 63.200 0.038 0.000 0.823 156 S HN 0.474 nan 8.310 nan 0.000 0.469 157 K N 0.340 120.795 120.400 0.091 0.000 2.057 157 K HA 0.072 4.394 4.320 0.003 0.000 0.207 157 K C 2.306 178.963 176.600 0.095 0.000 1.049 157 K CA 1.412 57.757 56.287 0.097 0.000 0.931 157 K CB -0.267 32.336 32.500 0.171 0.000 0.714 157 K HN 0.327 nan 8.250 nan 0.000 0.440 158 M N 0.285 119.970 119.600 0.142 0.000 2.175 158 M HA -0.057 4.424 4.480 0.003 0.000 0.264 158 M C 2.420 178.745 176.300 0.042 0.000 1.063 158 M CA 1.269 56.632 55.300 0.105 0.000 1.119 158 M CB -0.963 31.702 32.600 0.109 0.000 1.377 158 M HN 0.148 nan 8.290 nan 0.000 0.415 159 A N 0.086 122.930 122.820 0.041 0.000 1.877 159 A HA -0.211 4.111 4.320 0.003 0.000 0.216 159 A C 2.141 179.732 177.584 0.012 0.000 1.186 159 A CA 2.004 54.056 52.037 0.025 0.000 0.620 159 A CB -0.847 18.171 19.000 0.029 0.000 0.822 159 A HN 0.584 nan 8.150 nan 0.000 0.443 160 E N -0.365 119.842 120.200 0.012 0.000 2.070 160 E HA -0.252 4.100 4.350 0.003 0.000 0.197 160 E C 2.218 178.810 176.600 -0.013 0.000 1.004 160 E CA 1.513 57.913 56.400 -0.001 0.000 0.805 160 E CB -0.092 29.606 29.700 -0.003 0.000 0.744 160 E HN 0.602 nan 8.360 nan 0.000 0.451 161 R N -1.082 119.407 120.500 -0.017 0.000 2.153 161 R HA 0.042 4.384 4.340 0.003 0.000 0.218 161 R C 2.131 178.411 176.300 -0.034 0.000 1.072 161 R CA 1.148 57.228 56.100 -0.033 0.000 0.990 161 R CB 0.157 30.430 30.300 -0.045 0.000 0.889 161 R HN 0.284 nan 8.270 nan 0.000 0.452 162 c N -0.509 118.073 118.600 -0.030 0.000 2.800 162 c HA 0.191 4.763 4.570 0.003 0.000 0.379 162 c C 0.022 174.090 174.090 -0.038 0.000 1.304 162 c CA -0.759 55.541 56.329 -0.048 0.000 1.960 162 c CB -0.053 42.408 42.510 -0.082 0.000 2.599 162 c HN 0.306 nan 8.230 nan 0.000 0.578 163 D N 0.975 121.365 120.400 -0.017 0.000 2.586 163 D HA 0.375 5.017 4.640 0.003 0.000 0.234 163 D C 1.228 177.526 176.300 -0.003 0.000 1.132 163 D CA 2.137 56.136 54.000 -0.001 0.000 0.860 163 D CB 0.076 40.882 40.800 0.010 0.000 1.159 163 D HN 0.618 nan 8.370 nan 0.000 0.490 164 G N 2.185 110.987 108.800 0.004 0.000 2.234 164 G HA2 -0.280 3.682 3.960 0.003 0.000 0.235 164 G HA3 -0.280 3.682 3.960 0.003 0.000 0.235 164 G C 0.443 175.343 174.900 -0.000 0.000 0.997 164 G CA 0.021 45.123 45.100 0.004 0.000 0.623 164 G HN 0.508 nan 8.290 nan 0.000 0.514 165 K N -0.003 120.390 120.400 -0.011 0.000 2.126 165 K HA 0.579 4.901 4.320 0.003 0.000 0.257 165 K C 1.257 177.850 176.600 -0.011 0.000 1.007 165 K CA -0.611 55.667 56.287 -0.016 0.000 0.928 165 K CB 0.871 33.351 32.500 -0.032 0.000 1.013 165 K HN 0.148 nan 8.250 nan 0.000 0.473 166 R N 0.448 120.944 120.500 -0.007 0.000 2.223 166 R HA -0.002 4.340 4.340 0.003 0.000 0.198 166 R C 0.406 176.702 176.300 -0.006 0.000 0.984 166 R CA 0.497 56.599 56.100 0.004 0.000 1.018 166 R CB 0.515 30.821 30.300 0.010 0.000 0.945 166 R HN 0.534 nan 8.270 nan 0.000 0.479 167 Q N 0.507 120.294 119.800 -0.022 0.000 2.309 167 Q HA 0.329 4.671 4.340 0.003 0.000 0.273 167 Q C -1.848 174.122 176.000 -0.050 0.000 1.040 167 Q CA -0.812 54.971 55.803 -0.034 0.000 0.834 167 Q CB 2.258 30.986 28.738 -0.017 0.000 1.345 167 Q HN 0.263 nan 8.270 nan 0.000 0.414 168 c N 3.115 121.671 118.600 -0.073 0.000 2.551 168 c HA 0.770 5.342 4.570 0.003 0.000 0.332 168 c C -0.780 173.273 174.090 -0.062 0.000 1.139 168 c CA -0.779 55.508 56.329 -0.071 0.000 1.328 168 c CB -0.058 42.400 42.510 -0.087 0.000 1.903 168 c HN 0.846 nan 8.230 nan 0.000 0.459 169 I N 3.929 124.472 120.570 -0.045 0.000 2.362 169 I HA 0.601 4.773 4.170 0.003 0.000 0.289 169 I C -0.534 175.559 176.117 -0.039 0.000 0.994 169 I CA -0.453 60.827 61.300 -0.033 0.000 1.158 169 I CB 1.758 39.742 38.000 -0.025 0.000 1.315 169 I HN 0.571 nan 8.210 nan 0.000 0.451 170 V N 6.335 126.233 119.914 -0.027 0.000 2.525 170 V HA 0.268 4.390 4.120 0.003 0.000 0.299 170 V C 0.051 176.128 176.094 -0.030 0.000 1.034 170 V CA -0.980 61.292 62.300 -0.047 0.000 0.863 170 V CB 1.861 33.676 31.823 -0.013 0.000 0.999 170 V HN 0.642 nan 8.190 nan 0.000 0.423 171 K N 3.165 123.516 120.400 -0.082 0.000 2.412 171 K HA 0.308 4.630 4.320 0.003 0.000 0.281 171 K C -0.469 176.106 176.600 -0.041 0.000 1.027 171 K CA -0.239 56.015 56.287 -0.055 0.000 0.989 171 K CB 0.984 33.438 32.500 -0.078 0.000 0.935 171 K HN 0.515 nan 8.250 nan 0.000 0.475 172 V N 5.307 125.260 119.914 0.064 0.000 2.313 172 V HA 0.105 4.227 4.120 0.003 0.000 0.252 172 V C -0.247 175.879 176.094 0.054 0.000 1.112 172 V CA -0.030 62.360 62.300 0.151 0.000 0.984 172 V CB -0.251 31.691 31.823 0.198 0.000 1.157 172 V HN 0.888 nan 8.190 nan 0.000 0.493 173 S N 2.562 118.200 115.700 -0.104 0.000 2.588 173 S HA 0.413 4.885 4.470 0.003 0.000 0.269 173 S C 0.441 174.939 174.600 -0.171 0.000 1.157 173 S CA -0.918 57.238 58.200 -0.074 0.000 0.824 173 S CB 1.492 64.669 63.200 -0.037 0.000 1.126 173 S HN 0.282 nan 8.310 nan 0.000 0.464 174 N N 1.818 120.533 118.700 0.026 0.000 2.272 174 N HA -0.108 4.634 4.740 0.003 0.000 0.185 174 N C 1.951 177.448 175.510 -0.022 0.000 1.014 174 N CA 1.739 54.835 53.050 0.076 0.000 0.870 174 N CB -0.671 37.894 38.487 0.129 0.000 0.975 174 N HN 0.830 nan 8.380 nan 0.000 0.433 175 S N -0.435 115.223 115.700 -0.069 0.000 2.423 175 S HA -0.023 4.449 4.470 0.003 0.000 0.231 175 S C 2.009 176.505 174.600 -0.174 0.000 1.014 175 S CA 0.777 58.921 58.200 -0.094 0.000 0.965 175 S CB -0.382 62.768 63.200 -0.083 0.000 0.785 175 S HN 0.053 nan 8.310 nan 0.000 0.495 176 V N -0.284 119.441 119.914 -0.315 0.000 2.492 176 V HA 0.223 4.345 4.120 0.003 0.000 0.241 176 V C 1.661 177.418 176.094 -0.562 0.000 1.041 176 V CA 1.078 63.054 62.300 -0.539 0.000 1.057 176 V CB -0.671 30.598 31.823 -0.923 0.000 0.711 176 V HN 0.495 nan 8.190 nan 0.000 0.468 177 F N 0.379 120.188 119.950 -0.235 0.000 2.721 177 F HA 0.616 5.143 4.527 0.000 0.000 0.301 177 F C 1.359 177.132 175.800 -0.044 0.000 1.096 177 F CA 0.335 58.226 58.000 -0.181 0.000 1.308 177 F CB -0.128 38.652 39.000 -0.366 0.000 1.086 177 F HN 0.268 nan 8.300 nan 0.000 0.587 178 G N 0.688 109.558 108.800 0.116 0.000 2.757 178 G HA2 -0.136 3.826 3.960 0.003 0.000 0.638 178 G HA3 -0.136 3.826 3.960 0.003 0.000 0.638 178 G C -1.491 173.541 174.900 0.220 0.000 1.344 178 G CA -0.604 44.572 45.100 0.126 0.000 0.855 178 G HN 0.153 nan 8.290 nan 0.000 0.537 179 D N 0.563 121.058 120.400 0.159 0.000 2.454 179 D HA 0.545 5.187 4.640 0.003 0.000 0.247 179 D C -0.449 175.895 176.300 0.074 0.000 1.129 179 D CA -1.635 52.458 54.000 0.155 0.000 0.877 179 D CB 1.479 42.343 40.800 0.107 0.000 1.082 179 D HN 0.155 nan 8.370 nan 0.000 0.537 180 P HA 0.072 nan 4.420 nan 0.000 0.233 180 P C 0.159 177.433 177.300 -0.043 0.000 1.167 180 P CA 0.115 63.208 63.100 -0.011 0.000 0.770 180 P CB -0.060 31.611 31.700 -0.048 0.000 0.837 181 c N -2.018 116.547 118.600 -0.059 0.000 3.296 181 c HA 0.468 5.040 4.570 0.003 0.000 0.317 181 c C -0.185 173.881 174.090 -0.041 0.000 1.040 181 c CA -1.371 54.923 56.329 -0.058 0.000 1.352 181 c CB -0.546 41.909 42.510 -0.092 0.000 1.797 181 c HN -0.142 nan 8.230 nan 0.000 0.552 182 V N 3.491 123.397 119.914 -0.014 0.000 2.617 182 V HA 0.460 4.582 4.120 0.003 0.000 0.304 182 V C 1.621 177.714 176.094 -0.003 0.000 1.040 182 V CA 2.542 64.843 62.300 0.001 0.000 1.149 182 V CB 0.458 32.287 31.823 0.009 0.000 0.914 182 V HN 1.824 nan 8.190 nan 0.000 0.487 183 G N 3.808 112.613 108.800 0.007 0.000 2.175 183 G HA2 -0.218 3.744 3.960 0.003 0.000 0.244 183 G HA3 -0.218 3.744 3.960 0.003 0.000 0.244 183 G C 0.281 175.186 174.900 0.007 0.000 0.982 183 G CA 0.088 45.192 45.100 0.007 0.000 0.641 183 G HN 0.757 nan 8.290 nan 0.000 0.527 184 T N 0.607 115.158 114.554 -0.005 0.000 2.758 184 T HA 0.466 4.818 4.350 0.003 0.000 0.285 184 T C -0.352 174.353 174.700 0.009 0.000 0.981 184 T CA -0.365 61.728 62.100 -0.012 0.000 0.965 184 T CB 1.374 70.202 68.868 -0.068 0.000 0.927 184 T HN 0.325 nan 8.240 nan 0.000 0.448 185 Y N 4.075 124.337 120.300 -0.062 0.000 2.496 185 Y HA 0.246 4.799 4.550 0.004 0.000 0.334 185 Y C 0.613 176.469 175.900 -0.074 0.000 1.080 185 Y CA 0.215 58.292 58.100 -0.039 0.000 1.355 185 Y CB 0.270 38.724 38.460 -0.009 0.000 1.193 185 Y HN 0.535 nan 8.280 nan 0.000 0.523 186 K N 5.100 125.132 120.400 -0.614 0.000 2.393 186 K HA 0.516 4.838 4.320 0.003 0.000 0.241 186 K C -1.713 174.553 176.600 -0.557 0.000 1.055 186 K CA -0.856 55.020 56.287 -0.683 0.000 0.951 186 K CB 1.643 33.553 32.500 -0.982 0.000 1.285 186 K HN 0.643 nan 8.250 nan 0.000 0.500 187 Y N -1.953 118.086 120.300 -0.435 0.000 2.604 187 Y HA 0.485 5.038 4.550 0.005 0.000 0.331 187 Y C -1.760 174.093 175.900 -0.078 0.000 1.158 187 Y CA -1.504 56.480 58.100 -0.193 0.000 1.056 187 Y CB 0.489 38.855 38.460 -0.158 0.000 1.330 187 Y HN 0.301 nan 8.280 nan 0.000 0.457 188 L N 3.173 124.534 121.223 0.230 0.000 2.265 188 L HA 0.532 4.874 4.340 0.003 0.000 0.288 188 L C -0.947 176.025 176.870 0.170 0.000 1.058 188 L CA 0.067 54.973 54.840 0.110 0.000 0.809 188 L CB 0.784 42.882 42.059 0.064 0.000 1.179 188 L HN 0.762 nan 8.230 nan 0.000 0.429 189 D N 4.399 124.868 120.400 0.115 0.000 2.453 189 D HA 0.350 4.992 4.640 0.003 0.000 0.238 189 D C -1.409 174.934 176.300 0.072 0.000 1.088 189 D CA -0.047 54.034 54.000 0.134 0.000 0.854 189 D CB 1.528 42.427 40.800 0.165 0.000 1.076 189 D HN 0.367 nan 8.370 nan 0.000 0.533 190 V N 2.667 122.639 119.914 0.096 0.000 2.656 190 V HA 0.876 4.998 4.120 0.003 0.000 0.307 190 V C -1.167 175.028 176.094 0.169 0.000 1.051 190 V CA -0.510 61.861 62.300 0.118 0.000 0.893 190 V CB 1.584 33.481 31.823 0.123 0.000 0.999 190 V HN 0.688 nan 8.190 nan 0.000 0.426 191 A N 6.272 129.186 122.820 0.156 0.000 2.343 191 A HA 0.978 5.300 4.320 0.003 0.000 0.316 191 A C -1.334 176.374 177.584 0.206 0.000 1.104 191 A CA -0.450 51.656 52.037 0.116 0.000 0.768 191 A CB 1.277 20.302 19.000 0.043 0.000 1.213 191 A HN 1.706 nan 8.150 nan 0.000 0.456 192 Y N -0.739 119.571 120.300 0.016 0.000 2.609 192 Y HA 0.788 5.339 4.550 0.003 0.000 0.336 192 Y C -0.196 175.712 175.900 0.014 0.000 1.129 192 Y CA -0.597 57.513 58.100 0.016 0.000 1.040 192 Y CB 0.805 39.276 38.460 0.019 0.000 1.310 192 Y HN 0.750 nan 8.280 nan 0.000 0.460 193 T N -1.460 113.161 114.554 0.112 0.000 2.950 193 T HA 0.614 4.966 4.350 0.003 0.000 0.288 193 T C -1.079 173.702 174.700 0.134 0.000 1.035 193 T CA -0.791 61.326 62.100 0.029 0.000 1.028 193 T CB 1.395 70.277 68.868 0.024 0.000 1.109 193 T HN 0.869 nan 8.240 nan 0.000 0.514 194 c N 2.721 121.366 118.600 0.076 0.000 2.250 194 c HA 0.507 5.079 4.570 0.003 0.000 0.319 194 c C 0.260 174.383 174.090 0.055 0.000 1.124 194 c CA -0.791 55.594 56.329 0.094 0.000 1.527 194 c CB -1.326 41.235 42.510 0.085 0.000 2.001 194 c HN 0.843 nan 8.230 nan 0.000 0.435 195 D N 0.000 120.433 120.400 0.055 0.000 6.856 195 D HA 0.000 4.642 4.640 0.003 0.000 0.175 195 D CA 0.000 54.023 54.000 0.038 0.000 0.868 195 D CB 0.000 40.822 40.800 0.037 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683